Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=72985 datafilename=mo_orbital_tifany-161312.out00-248019-2022-5-27-19:44:1
argument 1 = /people/bylaska/Work/SNWC/tifany-161312-perm/tifany-161312.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-161312-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-161312-perm
######################### START NWCHEM INPUT DECK - NWJOB 766767 ########################
#
# queue_nwchem_JobId: 628e4386b6fa491f9053d503
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-161312.nw
#nwchem_output tifany-161312.out00
#nwchem_done tifany-161312.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-161312-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 161312 ########################
#
# NWChemJobId: 628dafc0d0e2e8dccd6787c7
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue May 24 21:25:18 2022
# - adding tag homolumoresubmitjob:72985:homolumoresubmitjob osmiles:Cl[Zn]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 161312
# - mformula = Cl1Zn1
# - name = /srv/arrows/Projects/Work/homolumo-72985.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} property{mo_coefficients}
# - smiles = Cl[Zn]
# - csmiles = Cl[Zn]
# - InChI = InChI=1S/ClH.Zn/h1H;/q;+1/p-1
# - InChIKey = ZXYNGLRGFYLTQZ-UHFFFAOYSA-M
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# ________________________
#
#
# Cl Zn
#
#
# ________________________
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=Cl1Zn1 charge=1 mult=1"
#
#vtag= homolumoresubmitjob:72985:homolumoresubmitjob osmiles:Cl[Zn]:osmiles
echo
start dft-b3lyp-161312
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym noautoz
Zn -0.729555 0.000000 0.000000
Cl 1.338110 0.000000 0.000000
end
basis "ao basis" cartesian print
Cl library 6-311++G(2d,2p)
Zn library aug-cc-pVTZ
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 1.750000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-161312.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
23
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-161312.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
24
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 161312 ########################
# queue_name: nwchem :queue_name
# label:tifany-161312.nw curdir=raspberry:/Projects/ForTifany/tifany-161312 :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
#submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-161312:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 766767 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = node261.local
program = /scratch/nwchem
date = Wed May 25 18:12:10 2022
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-161312-perm/tifany-161312.nw
prefix = dft-b3lyp-161312.
data base = /people/bylaska/Work/SNWC/tifany-161312-perm/dft-b3lyp-161312.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-161312-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-161312-perm
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=Cl1Zn1 charge=1 mult=1
-----------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Zn 30.0000 -0.74787883 0.00000000 0.00000000
2 Cl 17.0000 1.31978617 0.00000000 0.00000000
Atomic Mass
-----------
Zn 63.929100
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 130.5242372385
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Zn -0.74787883 0.00000000 0.00000000
Cl 1.31978617 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 Zn | 3.90732 | 2.06766
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 S 4.83000000E-02 1.000000
10 P 4.83000000E-02 1.000000
11 P 1.02387000E+00 1.000000
12 P 3.81368000E-01 1.000000
13 P 1.09437000E-01 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
Zn (Zinc)
---------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.82002100E+06 0.000009
1 S 8.71523400E+05 0.000066
1 S 1.98335000E+05 0.000349
1 S 5.61763100E+04 0.001474
1 S 1.83258200E+04 0.005338
1 S 6.61495500E+03 0.017127
1 S 2.57919900E+03 0.048941
1 S 1.06884900E+03 0.121793
1 S 4.65104500E+02 0.247659
1 S 2.10413000E+02 0.358243
1 S 9.76162900E+01 0.279817
1 S 4.43802000E+01 0.068575
1 S 2.14230800E+01 -0.001311
1 S 1.03089100E+01 0.001914
1 S 4.55364500E+00 -0.000876
1 S 2.13282100E+00 0.000374
1 S 9.29697000E-01 -0.000140
1 S 1.92147000E-01 0.000048
1 S 8.75950000E-02 -0.000036
2 S 5.82002100E+06 -0.000003
2 S 8.71523400E+05 -0.000021
2 S 1.98335000E+05 -0.000108
2 S 5.61763100E+04 -0.000456
2 S 1.83258200E+04 -0.001658
2 S 6.61495500E+03 -0.005368
2 S 2.57919900E+03 -0.015712
2 S 1.06884900E+03 -0.041226
2 S 4.65104500E+02 -0.094065
2 S 2.10413000E+02 -0.171995
2 S 9.76162900E+01 -0.195852
2 S 4.43802000E+01 0.045329
2 S 2.14230800E+01 0.524444
2 S 1.03089100E+01 0.500614
2 S 4.55364500E+00 0.089455
2 S 2.13282100E+00 -0.002146
2 S 9.29697000E-01 0.002112
2 S 1.92147000E-01 -0.000413
2 S 8.75950000E-02 0.000321
3 S 5.82002100E+06 0.000001
3 S 8.71523400E+05 0.000008
3 S 1.98335000E+05 0.000041
3 S 5.61763100E+04 0.000172
3 S 1.83258200E+04 0.000626
3 S 6.61495500E+03 0.002033
3 S 2.57919900E+03 0.005955
3 S 1.06884900E+03 0.015766
3 S 4.65104500E+02 0.036376
3 S 2.10413000E+02 0.068923
3 S 9.76162900E+01 0.082381
3 S 4.43802000E+01 -0.020114
3 S 2.14230800E+01 -0.325253
3 S 1.03089100E+01 -0.460290
3 S 4.55364500E+00 0.163555
3 S 2.13282100E+00 0.729712
3 S 9.29697000E-01 0.376975
3 S 1.92147000E-01 0.014332
3 S 8.75950000E-02 -0.006671
4 S 5.82002100E+06 0.000000
4 S 8.71523400E+05 0.000002
4 S 1.98335000E+05 0.000008
4 S 5.61763100E+04 0.000035
4 S 1.83258200E+04 0.000125
4 S 6.61495500E+03 0.000407
4 S 2.57919900E+03 0.001193
4 S 1.06884900E+03 0.003163
4 S 4.65104500E+02 0.007304
4 S 2.10413000E+02 0.013913
4 S 9.76162900E+01 0.016706
4 S 4.43802000E+01 -0.004036
4 S 2.14230800E+01 -0.069689
4 S 1.03089100E+01 -0.103010
4 S 4.55364500E+00 0.044714
4 S 2.13282100E+00 0.215003
4 S 9.29697000E-01 0.222016
4 S 1.92147000E-01 -0.311478
4 S 8.75950000E-02 -0.569343
5 S 5.82002100E+06 -0.000001
5 S 8.71523400E+05 -0.000004
5 S 1.98335000E+05 -0.000022
5 S 5.61763100E+04 -0.000097
5 S 1.83258200E+04 -0.000333
5 S 6.61495500E+03 -0.001166
5 S 2.57919900E+03 -0.003119
5 S 1.06884900E+03 -0.009240
5 S 4.65104500E+02 -0.018555
5 S 2.10413000E+02 -0.042812
5 S 9.76162900E+01 -0.035711
5 S 4.43802000E+01 -0.016383
5 S 2.14230800E+01 0.264466
5 S 1.03089100E+01 0.208659
5 S 4.55364500E+00 -0.017744
5 S 2.13282100E+00 -1.353873
5 S 9.29697000E-01 0.818293
5 S 1.92147000E-01 1.695036
5 S 8.75950000E-02 -1.388656
6 S 5.82002100E+06 0.000001
6 S 8.71523400E+05 0.000006
6 S 1.98335000E+05 0.000033
6 S 5.61763100E+04 0.000140
6 S 1.83258200E+04 0.000503
6 S 6.61495500E+03 0.001655
6 S 2.57919900E+03 0.004779
6 S 1.06884900E+03 0.012925
6 S 4.65104500E+02 0.029258
6 S 2.10413000E+02 0.057918
6 S 9.76162900E+01 0.066407
6 S 4.43802000E+01 -0.007389
6 S 2.14230800E+01 -0.332999
6 S 1.03089100E+01 -0.591786
6 S 4.55364500E+00 0.901141
6 S 2.13282100E+00 1.585951
6 S 9.29697000E-01 -2.788008
6 S 1.92147000E-01 2.071884
6 S 8.75950000E-02 -0.601202
7 S 3.77020000E-02 1.000000
8 S 1.62300000E-02 1.000000
9 P 2.44119800E+04 0.000041
9 P 5.77851800E+03 0.000361
9 P 1.87686200E+03 0.002088
9 P 7.18236100E+02 0.009221
9 P 3.04832700E+02 0.032773
9 P 1.39045300E+02 0.094179
9 P 6.68041700E+01 0.209132
9 P 3.32069900E+01 0.334569
9 P 1.69281600E+01 0.330359
9 P 8.69622900E+00 0.152347
9 P 4.35051000E+00 0.022984
9 P 2.11652300E+00 0.001607
9 P 9.95387000E-01 0.000468
9 P 3.78112000E-01 0.000066
9 P 1.34579000E-01 -0.000002
10 P 2.44119800E+04 -0.000015
10 P 5.77851800E+03 -0.000135
10 P 1.87686200E+03 -0.000782
10 P 7.18236100E+02 -0.003478
10 P 3.04832700E+02 -0.012520
10 P 1.39045300E+02 -0.037016
10 P 6.68041700E+01 -0.085559
10 P 3.32069900E+01 -0.144718
10 P 1.69281600E+01 -0.143442
10 P 8.69622900E+00 0.043595
10 P 4.35051000E+00 0.348888
10 P 2.11652300E+00 0.453865
10 P 9.95387000E-01 0.268594
10 P 3.78112000E-01 0.038868
10 P 1.34579000E-01 -0.002492
11 P 2.44119800E+04 0.000003
11 P 5.77851800E+03 0.000025
11 P 1.87686200E+03 0.000144
11 P 7.18236100E+02 0.000645
11 P 3.04832700E+02 0.002311
11 P 1.39045300E+02 0.006898
11 P 6.68041700E+01 0.015882
11 P 3.32069900E+01 0.027350
11 P 1.69281600E+01 0.026621
11 P 8.69622900E+00 -0.010858
11 P 4.35051000E+00 -0.079853
11 P 2.11652300E+00 -0.106127
11 P 9.95387000E-01 -0.068883
11 P 3.78112000E-01 0.184385
11 P 1.34579000E-01 0.561788
12 P 2.44119800E+04 0.000005
12 P 5.77851800E+03 0.000042
12 P 1.87686200E+03 0.000238
12 P 7.18236100E+02 0.001088
12 P 3.04832700E+02 0.003821
12 P 1.39045300E+02 0.011644
12 P 6.68041700E+01 0.026167
12 P 3.32069900E+01 0.046750
12 P 1.69281600E+01 0.043309
12 P 8.69622900E+00 -0.013429
12 P 4.35051000E+00 -0.153897
12 P 2.11652300E+00 -0.167413
12 P 9.95387000E-01 -0.084995
12 P 3.78112000E-01 0.450813
12 P 1.34579000E-01 0.640869
13 P 2.44119800E+04 0.000012
13 P 5.77851800E+03 0.000096
13 P 1.87686200E+03 0.000594
13 P 7.18236100E+02 0.002484
13 P 3.04832700E+02 0.009537
13 P 1.39045300E+02 0.026479
13 P 6.68041700E+01 0.066366
13 P 3.32069900E+01 0.102458
13 P 1.69281600E+01 0.138683
13 P 8.69622900E+00 -0.080140
13 P 4.35051000E+00 -0.496069
13 P 2.11652300E+00 -0.463510
13 P 9.95387000E-01 0.874531
13 P 3.78112000E-01 0.629790
13 P 1.34579000E-01 -0.811686
14 P 4.62820000E-02 1.000000
15 P 1.59200000E-02 1.000000
16 D 2.05617700E+02 0.002342
16 D 6.14498100E+01 0.018606
16 D 2.30568900E+01 0.077102
16 D 9.57773900E+00 0.202026
16 D 4.13373400E+00 0.329454
16 D 1.74751800E+00 0.360976
16 D 6.99560000E-01 0.271657
17 D 2.05617700E+02 0.003279
17 D 6.14498100E+01 0.026176
17 D 2.30568900E+01 0.111367
17 D 9.57773900E+00 0.304581
17 D 4.13373400E+00 0.386299
17 D 1.74751800E+00 -0.058375
17 D 6.99560000E-01 -0.538876
18 D 2.05617700E+02 0.003740
18 D 6.14498100E+01 0.031825
18 D 2.30568900E+01 0.132229
18 D 9.57773900E+00 0.424550
18 D 4.13373400E+00 0.120370
18 D 1.74751800E+00 -0.762661
18 D 6.99560000E-01 -0.112823
19 D 2.51608000E-01 1.000000
20 D 9.04900000E-02 1.000000
21 F 5.79220000E+00 1.000000
22 F 1.48510000E+00 1.000000
23 F 5.48610000E-01 1.000000
24 G 4.11440000E+00 1.000000
25 G 1.82933000E+00 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=Cl1Zn1 charge=1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Zn aug-cc-pVTZ 25 119 8s7p5d3f2g
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 30.000 2.223
2 17.000 1.750
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.41328606 0.00000000 0.00000000 2.223
2 2.49403423 0.00000000 0.00000000 1.750
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 112, 0 ) 0
2 ( 92, 0 ) 0
number of -cosmo- surface points = 204
molecular surface = 79.164 angstrom**2
molecular volume = 54.332 angstrom**3
G(cav/disp) = 1.256 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 2
No. of electrons : 46
Alpha electrons : 23
Beta electrons : 23
Charge : 1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Zn 1.35 112 13.0 590
Cl 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.94224E-06
Largest S eigenvalue : 4.25728E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.94D-06 2.57D-06 2.57D-06 4.26D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -2237.32475901
Renormalizing density from 47.00 to 46
Non-variational initial energy
------------------------------
Total energy = -2208.227013
1-e energy = -3307.703253
2-e energy = 968.952003
HOMO = -0.823659
LUMO = -0.521125
Time after variat. SCF: 320.7
Time prior to 1st pass: 320.7
Grid integrated density: 45.820791513547
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62245992
Stack Space remaining (MW): 62.26 62258340
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -2237.4772460609 -2.37D+03 1.10D+01 3.16D+01 329.3
d= 0,ls=0.5,diis 2 -2227.7004941663 9.78D+00 1.87D-01 2.63D+02 337.5
d= 0,ls=0.5,diis 3 -2233.7413593900 -6.04D+00 3.27D-02 8.40D+01 345.6
d= 0,ls=0.5,diis 4 -2234.1519397540 -4.11D-01 4.30D-03 7.29D+01 353.6
d= 0,ls=0.5,diis 5 -2234.1620436292 -1.01D-02 2.49D-02 7.20D+01 361.7
Resetting Diis
d= 0,ls=0.5,diis 6 -2234.1245860518 3.75D-02 2.25D-02 7.37D+01 369.8
d= 0,ls=0.5,diis 7 -2234.2520113292 -1.27D-01 1.10D+01 7.43D+01 377.8
d= 0,ls=0.5,diis 8 -2239.0535763427 -4.80D+00 9.40D-03 3.44D+00 385.8
d= 0,ls=0.5,diis 9 -2239.3830513866 -3.29D-01 1.88D-03 5.47D-01 393.9
d= 0,ls=0.5,diis 10 -2239.4021821098 -1.91D-02 8.70D-04 1.46D-01 402.0
d= 0,ls=0.5,diis 11 -2239.4104571859 -8.28D-03 4.85D-04 1.55D-02 410.0
d= 0,ls=0.5,diis 12 -2239.4131334929 -2.68D-03 2.09D-04 1.65D-03 418.1
d= 0,ls=0.5,diis 13 -2239.4137201717 -5.87D-04 1.27D-04 4.84D-04 426.2
d= 0,ls=0.5,diis 14 -2239.4139523252 -2.32D-04 8.33D-05 2.26D-04 434.2
d= 0,ls=0.5,diis 15 -2239.4140544228 -1.02D-04 5.82D-05 1.26D-04 442.3
d= 0,ls=0.5,diis 16 -2239.4141049705 -5.05D-05 3.72D-05 7.46D-05 450.5
d= 0,ls=0.5,diis 17 -2239.4141302867 -2.53D-05 2.57D-05 3.51D-05 458.6
d= 0,ls=0.5,diis 18 -2239.4141421106 -1.18D-05 1.72D-05 1.92D-05 466.7
d= 0,ls=0.5,diis 19 -2239.4141477427 -5.63D-06 1.15D-05 1.05D-05 474.7
d= 0,ls=0.5,diis 20 -2239.4141505218 -2.78D-06 7.92D-06 5.66D-06 482.8
d= 0,ls=0.5,diis 21 -2239.4141519050 -1.38D-06 5.35D-06 3.06D-06 491.0
d= 0,ls=0.5,diis 22 -2239.4141525845 -6.80D-07 3.77D-06 1.70D-06 499.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62245368
Stack Space remaining (MW): 62.26 62258340
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -2239.5335020319 -1.19D-01 7.62D-04 9.26D-03 517.7
d= 0,ls=0.5,diis 2 -2239.5366732537 -3.17D-03 4.33D-04 2.91D-03 528.0
d= 0,ls=0.5,diis 3 -2239.5375442340 -8.71D-04 2.51D-04 1.41D-03 538.4
d= 0,ls=0.5,diis 4 -2239.5378588738 -3.15D-04 1.47D-04 6.63D-04 548.8
d= 0,ls=0.5,diis 5 -2239.5379966064 -1.38D-04 8.74D-05 1.58D-04 559.2
d= 0,ls=0.5,diis 6 -2239.5380461471 -4.95D-05 5.15D-05 7.14D-05 569.5
d= 0,ls=0.5,diis 7 -2239.5380648306 -1.87D-05 3.32D-05 3.53D-05 579.8
d= 0,ls=0.5,diis 8 -2239.5380706791 -5.85D-06 2.05D-05 1.89D-05 590.2
d= 0,ls=0.5,diis 9 -2239.5380725523 -1.87D-06 1.38D-05 9.50D-06 600.6
d= 0,ls=0.5,diis 10 -2239.5380727768 -2.24D-07 9.14D-06 5.08D-06 611.0
Total DFT energy = -2239.538072329452
One electron energy = -3355.139416502943
Coulomb energy = 1093.941388662858
Exchange-Corr. energy = -99.228752591664
Nuclear repulsion energy = 130.524237238550
COSMO energy = -9.635529136252
Numeric. integr. density = 45.999999994933
Total iterative time = 300.5s
COSMO solvation results
-----------------------
gas phase energy = -2239.414152936598
sol phase energy = -2239.538072329452
(electrostatic) solvation energy = 0.123919392853 ( 77.76 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-3.473861D+02
MO Center= -7.5D-01, -4.7D-18, -1.3D-17, r^2= 9.8D-04
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 1.001180 1 Zn s
Vector 2 Occ=2.000000D+00 E=-1.015875D+02
MO Center= 1.3D+00, -2.5D-16, -1.4D-16, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.653935 2 Cl s 120 0.411634 2 Cl s
Vector 3 Occ=2.000000D+00 E=-4.232559D+01
MO Center= -7.5D-01, -7.3D-16, -5.1D-15, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.986714 1 Zn s 3 -0.045066 1 Zn s
4 0.033677 1 Zn s
Vector 4 Occ=2.000000D+00 E=-3.730399D+01
MO Center= -7.5D-01, -2.6D-16, 3.6D-14, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998866 1 Zn pz
Vector 5 Occ=2.000000D+00 E=-3.730399D+01
MO Center= -7.5D-01, 7.7D-15, -2.8D-16, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998866 1 Zn py
Vector 6 Occ=2.000000D+00 E=-3.730226D+01
MO Center= -7.5D-01, -7.0D-15, -3.1D-14, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.998847 1 Zn px
Vector 7 Occ=2.000000D+00 E=-9.500715D+00
MO Center= 1.3D+00, -8.5D-14, -1.6D-13, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.612394 2 Cl s 122 0.500818 2 Cl s
121 -0.327297 2 Cl s 120 -0.121778 2 Cl s
Vector 8 Occ=2.000000D+00 E=-7.263952D+00
MO Center= 1.3D+00, -8.0D-15, -3.6D-14, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.233564 2 Cl px 129 0.333563 2 Cl px
136 0.052833 2 Cl px
Vector 9 Occ=2.000000D+00 E=-7.256092D+00
MO Center= 1.3D+00, 9.6D-14, -5.9D-15, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.233974 2 Cl py 130 0.333571 2 Cl py
137 0.052127 2 Cl py
Vector 10 Occ=2.000000D+00 E=-7.256092D+00
MO Center= 1.3D+00, -1.4D-15, 1.8D-13, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.233974 2 Cl pz 131 0.333571 2 Cl pz
138 0.052127 2 Cl pz
Vector 11 Occ=2.000000D+00 E=-4.965045D+00
MO Center= -7.5D-01, 1.4D-14, -9.1D-14, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.619931 1 Zn s 4 0.314872 1 Zn s
5 -0.146505 1 Zn s 30 0.146485 1 Zn dxx
33 0.146195 1 Zn dyy 35 0.146195 1 Zn dzz
6 0.087252 1 Zn s 48 0.068678 1 Zn dxx
51 0.068638 1 Zn dyy 53 0.068638 1 Zn dzz
Vector 12 Occ=2.000000D+00 E=-3.356353D+00
MO Center= -7.5D-01, 5.0D-15, 1.3D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.985091 1 Zn pz 20 -0.026119 1 Zn pz
Vector 13 Occ=2.000000D+00 E=-3.356353D+00
MO Center= -7.5D-01, -6.4D-14, -3.5D-14, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.985091 1 Zn py 19 -0.026119 1 Zn py
Vector 14 Occ=2.000000D+00 E=-3.355580D+00
MO Center= -7.5D-01, 5.5D-14, -1.3D-12, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.985543 1 Zn px 18 -0.027067 1 Zn px
Vector 15 Occ=2.000000D+00 E=-8.521163D-01
MO Center= 1.1D+00, 1.4D-12, -7.4D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.705553 2 Cl s 123 -0.393819 2 Cl s
125 0.285627 2 Cl s 122 -0.218014 2 Cl s
30 0.158532 1 Zn dxx 121 0.106624 2 Cl s
151 0.082911 2 Cl dxx 33 -0.071944 1 Zn dyy
35 -0.071944 1 Zn dzz 4 -0.063822 1 Zn s
Vector 16 Occ=2.000000D+00 E=-6.362288D-01
MO Center= -7.3D-01, -6.3D-14, -1.8D-12, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.652282 1 Zn dxz 50 0.205222 1 Zn dxz
141 0.041135 2 Cl pz 44 0.037169 1 Zn dxz
128 -0.026534 2 Cl pz
Vector 17 Occ=2.000000D+00 E=-6.362288D-01
MO Center= -7.3D-01, 1.2D-12, 9.8D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.652282 1 Zn dxy 49 0.205222 1 Zn dxy
140 0.041135 2 Cl py 43 0.037169 1 Zn dxy
127 -0.026534 2 Cl py
Vector 18 Occ=2.000000D+00 E=-6.350465D-01
MO Center= -5.8D-01, -1.2D-12, 1.9D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.927803 1 Zn dxx 33 -0.466165 1 Zn dyy
35 -0.466170 1 Zn dzz 124 -0.144499 2 Cl s
48 0.100770 1 Zn dxx 125 -0.092018 2 Cl s
139 -0.088084 2 Cl px 123 0.082613 2 Cl s
51 -0.068920 1 Zn dyy 53 -0.068920 1 Zn dzz
Vector 19 Occ=2.000000D+00 E=-6.338415D-01
MO Center= -7.5D-01, -8.2D-15, -2.5D-13, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.666497 1 Zn dyz 52 0.195235 1 Zn dyz
46 0.037317 1 Zn dyz
Vector 20 Occ=2.000000D+00 E=-6.338139D-01
MO Center= -7.5D-01, 2.2D-14, -9.0D-13, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.833317 1 Zn dyy 35 -0.833314 1 Zn dzz
51 0.097538 1 Zn dyy 53 -0.097537 1 Zn dzz
Vector 21 Occ=2.000000D+00 E=-4.268231D-01
MO Center= 8.6D-01, 1.3D-13, -1.5D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.457188 2 Cl px 126 -0.290440 2 Cl px
4 0.281095 1 Zn s 142 0.224831 2 Cl px
136 0.215388 2 Cl px 3 0.163453 1 Zn s
125 0.149527 2 Cl s 30 0.143926 1 Zn dxx
33 -0.135678 1 Zn dyy 35 -0.135678 1 Zn dzz
Vector 22 Occ=2.000000D+00 E=-3.606992D-01
MO Center= 1.2D+00, -2.7D-13, 9.0D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.559576 2 Cl py 143 0.355374 2 Cl py
127 -0.343711 2 Cl py 137 0.258005 2 Cl py
31 -0.208211 1 Zn dxy 130 -0.084269 2 Cl py
16 0.045978 1 Zn py 19 0.043779 1 Zn py
152 -0.040962 2 Cl dxy 134 -0.039916 2 Cl py
Vector 23 Occ=2.000000D+00 E=-3.606992D-01
MO Center= 1.2D+00, 2.6D-13, 3.9D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.559575 2 Cl pz 144 0.355373 2 Cl pz
128 -0.343711 2 Cl pz 138 0.258005 2 Cl pz
32 -0.208211 1 Zn dxz 131 -0.084269 2 Cl pz
17 0.045979 1 Zn pz 20 0.043780 1 Zn pz
153 -0.040962 2 Cl dxz 135 -0.039916 2 Cl pz
Vector 24 Occ=0.000000D+00 E=-2.040400D-01
MO Center= -8.8D-01, -3.2D-13, -1.7D-11, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.451060 1 Zn s 139 -0.274099 2 Cl px
30 -0.180968 1 Zn dxx 142 -0.181168 2 Cl px
3 0.172895 1 Zn s 126 0.160291 2 Cl px
15 0.144056 1 Zn px 18 0.128357 1 Zn px
136 -0.123774 2 Cl px 124 0.102582 2 Cl s
Vector 25 Occ=0.000000D+00 E=-4.332110D-02
MO Center= -7.5D-01, -4.3D-11, -6.8D-12, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.456292 1 Zn py 16 0.381105 1 Zn py
19 0.326533 1 Zn py 143 -0.170840 2 Cl py
140 -0.163093 2 Cl py 28 0.127709 1 Zn py
152 -0.110879 2 Cl dxy 134 -0.105030 2 Cl py
127 0.091945 2 Cl py 55 0.077778 1 Zn dxy
Vector 26 Occ=0.000000D+00 E=-4.332108D-02
MO Center= -7.5D-01, -1.6D-12, -1.4D-10, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.456291 1 Zn pz 17 0.381105 1 Zn pz
20 0.326533 1 Zn pz 144 -0.170841 2 Cl pz
141 -0.163094 2 Cl pz 29 0.127709 1 Zn pz
153 -0.110879 2 Cl dxz 135 -0.105030 2 Cl pz
128 0.091946 2 Cl pz 56 0.077778 1 Zn dxz
Vector 27 Occ=0.000000D+00 E= 5.901322D-04
MO Center= 1.5D+00, -1.5D-09, -8.7D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.773200 1 Zn s 8 -1.445691 1 Zn s
27 -0.571372 1 Zn px 132 -0.472242 2 Cl s
57 -0.313926 1 Zn dyy 59 -0.313926 1 Zn dzz
125 0.290381 2 Cl s 54 -0.220760 1 Zn dxx
4 -0.181635 1 Zn s 5 -0.168536 1 Zn s
Vector 28 Occ=0.000000D+00 E= 1.476402D-02
MO Center= -3.4D+00, 1.4D-10, -2.2D-10, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.557436 1 Zn s 8 -1.729093 1 Zn s
27 0.776311 1 Zn px 54 -0.517029 1 Zn dxx
57 -0.468411 1 Zn dyy 59 -0.468411 1 Zn dzz
4 -0.310074 1 Zn s 132 -0.263629 2 Cl s
3 -0.256863 1 Zn s 5 -0.257106 1 Zn s
Vector 29 Occ=0.000000D+00 E= 2.893670D-02
MO Center= -5.1D-01, 1.1D-09, -2.1D-12, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.257744 1 Zn py 25 -0.657674 1 Zn py
134 0.134154 2 Cl py 16 -0.089924 1 Zn py
55 -0.088107 1 Zn dxy 19 -0.081550 1 Zn py
152 0.078095 2 Cl dxy 143 0.051718 2 Cl py
81 -0.027497 1 Zn fxxy 140 -0.026438 2 Cl py
Vector 30 Occ=0.000000D+00 E= 2.893674D-02
MO Center= -5.1D-01, -1.2D-12, 1.0D-09, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.257744 1 Zn pz 26 -0.657674 1 Zn pz
135 0.134154 2 Cl pz 17 -0.089924 1 Zn pz
56 -0.088107 1 Zn dxz 20 -0.081549 1 Zn pz
153 0.078095 2 Cl dxz 144 0.051718 2 Cl pz
82 -0.027497 1 Zn fxxz 141 -0.026438 2 Cl pz
Vector 31 Occ=0.000000D+00 E= 6.973660D-02
MO Center= 3.8D-01, 1.6D-10, -7.9D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.287669 1 Zn s 24 2.806599 1 Zn px
132 -2.735975 2 Cl s 8 -1.521516 1 Zn s
133 1.329150 2 Cl px 27 -1.225094 1 Zn px
125 -0.901710 2 Cl s 57 -0.456354 1 Zn dyy
59 -0.456354 1 Zn dzz 5 -0.255244 1 Zn s
Vector 32 Occ=0.000000D+00 E= 8.086180D-02
MO Center= 1.2D+00, -1.5D-11, 5.9D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.382606 1 Zn s 133 -2.055518 2 Cl px
57 -1.117262 1 Zn dyy 59 -1.117262 1 Zn dzz
54 -1.050277 1 Zn dxx 27 0.777322 1 Zn px
24 -0.525329 1 Zn px 132 0.503764 2 Cl s
8 -0.474196 1 Zn s 142 0.400786 2 Cl px
Vector 33 Occ=0.000000D+00 E= 9.201775D-02
MO Center= 1.1D+00, -3.8D-12, 1.1D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.962512 2 Cl pz 144 -0.662211 2 Cl pz
29 -0.616950 1 Zn pz 26 -0.438968 1 Zn pz
56 -0.187614 1 Zn dxz 141 -0.116488 2 Cl pz
128 0.106852 2 Cl pz 138 -0.107085 2 Cl pz
153 0.083834 2 Cl dxz 50 0.071487 1 Zn dxz
Vector 34 Occ=0.000000D+00 E= 9.201776D-02
MO Center= 1.1D+00, 5.0D-10, -2.5D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.962512 2 Cl py 143 -0.662211 2 Cl py
28 -0.616949 1 Zn py 25 -0.438968 1 Zn py
55 -0.187614 1 Zn dxy 140 -0.116488 2 Cl py
127 0.106852 2 Cl py 137 -0.107085 2 Cl py
152 0.083834 2 Cl dxy 49 0.071487 1 Zn dxy
Vector 35 Occ=0.000000D+00 E= 9.992534D-02
MO Center= -4.6D-01, -2.8D-10, -9.2D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.521408 1 Zn s 8 -2.826672 1 Zn s
132 1.883650 2 Cl s 54 -1.804644 1 Zn dxx
57 -1.616092 1 Zn dyy 59 -1.616092 1 Zn dzz
24 -0.955810 1 Zn px 142 -0.875127 2 Cl px
48 -0.595675 1 Zn dxx 51 -0.594739 1 Zn dyy
Vector 36 Occ=0.000000D+00 E= 1.484700D-01
MO Center= 1.4D-01, -5.5D-11, -1.8D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.148187 1 Zn s 132 -10.084202 2 Cl s
133 4.090721 2 Cl px 24 3.797017 1 Zn px
125 2.486941 2 Cl s 8 -1.453023 1 Zn s
57 -0.609789 1 Zn dyy 59 -0.609791 1 Zn dzz
124 -0.482954 2 Cl s 154 -0.473043 2 Cl dyy
Vector 37 Occ=0.000000D+00 E= 1.609020D-01
MO Center= -6.4D-01, 2.7D-11, -1.3D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.750966 1 Zn dyz 155 0.221175 2 Cl dyz
40 -0.164164 1 Zn dyz 52 -0.149454 1 Zn dyz
34 -0.107004 1 Zn dyz 149 0.062027 2 Cl dyz
116 -0.060932 1 Zn gyyyz 118 -0.060932 1 Zn gyzzz
109 -0.059637 1 Zn gxxyz 46 0.041477 1 Zn dyz
Vector 38 Occ=0.000000D+00 E= 1.625504D-01
MO Center= -6.4D-01, 4.3D-11, -3.0D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.874564 1 Zn dyy 59 -0.874561 1 Zn dzz
154 0.111956 2 Cl dyy 156 -0.111955 2 Cl dzz
39 -0.082095 1 Zn dyy 41 0.082095 1 Zn dzz
51 -0.073906 1 Zn dyy 53 0.073907 1 Zn dzz
33 -0.053577 1 Zn dyy 35 0.053577 1 Zn dzz
Vector 39 Occ=0.000000D+00 E= 1.868260D-01
MO Center= -1.0D+00, -5.2D-11, -3.8D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.587481 1 Zn py 55 -1.060196 1 Zn dxy
16 -0.744079 1 Zn py 28 -0.705906 1 Zn py
19 -0.600644 1 Zn py 143 0.348265 2 Cl py
152 0.273253 2 Cl dxy 13 -0.238206 1 Zn py
86 0.227135 1 Zn fyyy 88 0.227071 1 Zn fyzz
Vector 40 Occ=0.000000D+00 E= 1.868260D-01
MO Center= -1.0D+00, -2.7D-11, 1.6D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.587481 1 Zn pz 56 -1.060196 1 Zn dxz
17 -0.744079 1 Zn pz 29 -0.705906 1 Zn pz
20 -0.600644 1 Zn pz 144 0.348265 2 Cl pz
153 0.273253 2 Cl dxz 14 -0.238206 1 Zn pz
87 0.227071 1 Zn fyyz 89 0.227135 1 Zn fzzz
Vector 41 Occ=0.000000D+00 E= 2.088251D-01
MO Center= -9.6D-01, -1.1D-09, -2.5D-09, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.125374 2 Cl s 7 -6.759165 1 Zn s
24 -6.733483 1 Zn px 133 -4.534246 2 Cl px
54 -2.359374 1 Zn dxx 27 0.954248 1 Zn px
57 -0.934050 1 Zn dyy 59 -0.934050 1 Zn dzz
15 0.884410 1 Zn px 4 -0.673802 1 Zn s
Vector 42 Occ=0.000000D+00 E= 2.098597D-01
MO Center= -2.5D-01, 1.2D-09, 1.9D-11, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.987302 1 Zn dxy 25 1.711641 1 Zn py
134 -0.593691 2 Cl py 16 -0.553288 1 Zn py
143 -0.464338 2 Cl py 19 -0.454422 1 Zn py
28 -0.405382 1 Zn py 152 -0.207907 2 Cl dxy
13 -0.172317 1 Zn py 37 -0.151529 1 Zn dxy
Vector 43 Occ=0.000000D+00 E= 2.098597D-01
MO Center= -2.5D-01, 6.4D-12, 2.6D-09, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.987302 1 Zn dxz 26 1.711641 1 Zn pz
135 -0.593691 2 Cl pz 17 -0.553288 1 Zn pz
144 -0.464338 2 Cl pz 20 -0.454422 1 Zn pz
29 -0.405383 1 Zn pz 153 -0.207907 2 Cl dxz
14 -0.172317 1 Zn pz 38 -0.151529 1 Zn dxz
Vector 44 Occ=0.000000D+00 E= 2.823328D-01
MO Center= 1.6D-01, -2.5D-11, 9.1D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.697354 1 Zn s 57 -4.016282 1 Zn dyy
59 -4.016282 1 Zn dzz 132 -3.604479 2 Cl s
125 -2.689251 2 Cl s 24 2.652487 1 Zn px
4 -2.607129 1 Zn s 5 -2.495823 1 Zn s
54 -2.003287 1 Zn dxx 8 -1.632370 1 Zn s
Vector 45 Occ=0.000000D+00 E= 3.589551D-01
MO Center= -1.1D+00, -6.7D-11, -2.1D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.130109 2 Cl s 54 -6.049107 1 Zn dxx
24 -4.099217 1 Zn px 125 3.805410 2 Cl s
7 2.961173 1 Zn s 57 -2.862198 1 Zn dyy
59 -2.862198 1 Zn dzz 142 -2.580630 2 Cl px
8 -1.494374 1 Zn s 5 -1.375134 1 Zn s
Vector 46 Occ=0.000000D+00 E= 4.437168D-01
MO Center= 1.3D+00, 3.2D-11, 2.0D-10, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.837473 2 Cl pz 135 -1.599226 2 Cl pz
141 -0.841468 2 Cl pz 56 0.789953 1 Zn dxz
153 0.789047 2 Cl dxz 50 -0.539919 1 Zn dxz
29 0.305193 1 Zn pz 32 0.239144 1 Zn dxz
147 0.221738 2 Cl dxz 26 0.180781 1 Zn pz
Vector 47 Occ=0.000000D+00 E= 4.437168D-01
MO Center= 1.3D+00, 1.9D-10, 1.5D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 1.837472 2 Cl py 134 -1.599226 2 Cl py
140 -0.841468 2 Cl py 55 0.789953 1 Zn dxy
152 0.789047 2 Cl dxy 49 -0.539919 1 Zn dxy
28 0.305193 1 Zn py 31 0.239144 1 Zn dxy
146 0.221739 2 Cl dxy 25 0.180781 1 Zn py
Vector 48 Occ=0.000000D+00 E= 4.440797D-01
MO Center= 7.5D-01, 4.2D-11, -3.4D-10, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.701668 1 Zn s 132 -8.892270 2 Cl s
24 4.416692 1 Zn px 133 4.336136 2 Cl px
142 -1.687769 2 Cl px 125 1.578287 2 Cl s
54 1.414553 1 Zn dxx 8 -1.155156 1 Zn s
57 -1.057182 1 Zn dyy 59 -1.057182 1 Zn dzz
Vector 49 Occ=0.000000D+00 E= 4.493952D-01
MO Center= 1.2D+00, -3.1D-11, -1.5D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.515915 2 Cl dyz 58 -0.544263 1 Zn dyz
149 0.375480 2 Cl dyz 84 0.173072 1 Zn fxyz
52 0.117467 1 Zn dyz 40 0.059566 1 Zn dyz
34 -0.037318 1 Zn dyz 109 0.031283 1 Zn gxxyz
Vector 50 Occ=0.000000D+00 E= 4.494451D-01
MO Center= 1.2D+00, -3.1D-11, -1.3D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.757786 2 Cl dyy 156 -0.757785 2 Cl dzz
57 -0.273238 1 Zn dyy 59 0.273240 1 Zn dzz
148 0.187677 2 Cl dyy 150 -0.187677 2 Cl dzz
83 0.086479 1 Zn fxyy 85 -0.086479 1 Zn fxzz
51 0.058106 1 Zn dyy 53 -0.058106 1 Zn dzz
Vector 51 Occ=0.000000D+00 E= 5.115555D-01
MO Center= 6.3D-01, 4.1D-10, 1.5D-12, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -1.835086 2 Cl py 55 1.696289 1 Zn dxy
152 1.040729 2 Cl dxy 49 -0.822159 1 Zn dxy
140 0.690325 2 Cl py 134 0.574410 2 Cl py
31 0.442703 1 Zn dxy 16 0.310126 1 Zn py
146 0.274747 2 Cl dxy 19 0.243282 1 Zn py
Vector 52 Occ=0.000000D+00 E= 5.115555D-01
MO Center= 6.3D-01, -3.3D-13, -6.6D-10, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.835086 2 Cl pz 56 1.696289 1 Zn dxz
153 1.040729 2 Cl dxz 50 -0.822159 1 Zn dxz
141 0.690325 2 Cl pz 135 0.574410 2 Cl pz
32 0.442703 1 Zn dxz 17 0.310126 1 Zn pz
147 0.274747 2 Cl dxz 20 0.243282 1 Zn pz
Vector 53 Occ=0.000000D+00 E= 5.165901D-01
MO Center= 1.3D+00, -5.3D-10, 8.3D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 8.970848 2 Cl s 132 -3.986254 2 Cl s
7 3.548990 1 Zn s 124 -3.343090 2 Cl s
151 -2.494562 2 Cl dxx 154 -1.769879 2 Cl dyy
156 -1.769879 2 Cl dzz 54 -1.205688 1 Zn dxx
57 -0.963707 1 Zn dyy 59 -0.963707 1 Zn dzz
Vector 54 Occ=0.000000D+00 E= 6.685858D-01
MO Center= -7.5D-01, -4.3D-13, 4.2D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.684476 1 Zn dyz 58 -1.543428 1 Zn dyz
34 -1.312359 1 Zn dyz 40 0.608595 1 Zn dyz
109 0.256985 1 Zn gxxyz 116 0.256770 1 Zn gyyyz
118 0.256770 1 Zn gyzzz 46 -0.203463 1 Zn dyz
155 -0.052421 2 Cl dyz
Vector 55 Occ=0.000000D+00 E= 6.693075D-01
MO Center= -7.5D-01, -3.4D-12, 4.4D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.342060 1 Zn dyy 53 -1.342060 1 Zn dzz
57 -0.772321 1 Zn dyy 59 0.772320 1 Zn dzz
33 -0.655641 1 Zn dyy 35 0.655641 1 Zn dzz
39 0.303835 1 Zn dyy 41 -0.303835 1 Zn dzz
108 0.128329 1 Zn gxxyy 110 -0.128329 1 Zn gxxzz
Vector 56 Occ=0.000000D+00 E= 7.106836D-01
MO Center= 2.8D-01, -4.1D-11, 1.3D-10, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.081460 2 Cl s 4 6.337987 1 Zn s
5 6.070599 1 Zn s 7 -5.668970 1 Zn s
57 4.363685 1 Zn dyy 59 4.363685 1 Zn dzz
124 -3.571236 2 Cl s 142 -3.012078 2 Cl px
154 -2.108368 2 Cl dyy 156 -2.108368 2 Cl dzz
Vector 57 Occ=0.000000D+00 E= 7.652151D-01
MO Center= -4.3D-01, 1.6D-11, 4.6D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.744634 1 Zn dxy 55 -1.516175 1 Zn dxy
31 -1.237152 1 Zn dxy 152 0.885398 2 Cl dxy
37 0.592148 1 Zn dxy 134 0.521236 2 Cl py
143 -0.329671 2 Cl py 111 0.247733 1 Zn gxyyy
113 0.247742 1 Zn gxyzz 106 0.241841 1 Zn gxxxy
Vector 58 Occ=0.000000D+00 E= 7.652151D-01
MO Center= -4.3D-01, -9.1D-14, -1.7D-11, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 2.744634 1 Zn dxz 56 -1.516175 1 Zn dxz
32 -1.237152 1 Zn dxz 153 0.885398 2 Cl dxz
38 0.592148 1 Zn dxz 135 0.521236 2 Cl pz
144 -0.329671 2 Cl pz 112 0.247742 1 Zn gxyyz
114 0.247733 1 Zn gxzzz 107 0.241841 1 Zn gxxxz
Vector 59 Occ=0.000000D+00 E= 8.054229D-01
MO Center= -7.1D-01, -2.5D-12, 2.4D-11, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.263828 1 Zn s 54 7.726626 1 Zn dxx
4 7.565642 1 Zn s 7 -7.143198 1 Zn s
125 -6.224045 2 Cl s 57 6.176268 1 Zn dyy
59 6.176268 1 Zn dzz 3 2.711587 1 Zn s
124 2.404493 2 Cl s 132 -2.025645 2 Cl s
Vector 60 Occ=0.000000D+00 E= 8.979160D-01
MO Center= -6.8D-01, -6.0D-11, 7.3D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 5.887452 2 Cl s 7 4.673983 1 Zn s
132 -3.432185 2 Cl s 15 -2.718724 1 Zn px
24 2.566413 1 Zn px 48 -2.388466 1 Zn dxx
142 -2.067520 2 Cl px 124 -2.039637 2 Cl s
18 -2.009167 1 Zn px 133 1.865120 2 Cl px
Vector 61 Occ=0.000000D+00 E= 9.051559D-01
MO Center= -7.7D-01, 6.3D-11, -8.7D-13, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.502112 1 Zn py 81 -1.494986 1 Zn fxxy
86 -1.361372 1 Zn fyyy 88 -1.361450 1 Zn fyzz
25 -1.232536 1 Zn py 19 0.936179 1 Zn py
13 0.858893 1 Zn py 22 -0.342398 1 Zn py
28 0.329716 1 Zn py 49 0.327442 1 Zn dxy
Vector 62 Occ=0.000000D+00 E= 9.051559D-01
MO Center= -7.7D-01, 4.3D-14, -1.1D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.502112 1 Zn pz 82 -1.494986 1 Zn fxxz
87 -1.361450 1 Zn fyyz 89 -1.361372 1 Zn fzzz
26 -1.232536 1 Zn pz 20 0.936179 1 Zn pz
14 0.858893 1 Zn pz 23 -0.342398 1 Zn pz
29 0.329716 1 Zn pz 50 0.327442 1 Zn dxz
Vector 63 Occ=0.000000D+00 E= 1.047868D+00
MO Center= -1.5D-01, 1.4D-12, -6.1D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.333026 2 Cl s 125 -3.775504 2 Cl s
7 -3.341787 1 Zn s 24 -2.567632 1 Zn px
54 -2.535975 1 Zn dxx 133 -2.253803 2 Cl px
4 -1.917092 1 Zn s 48 1.550906 1 Zn dxx
5 -1.525546 1 Zn s 124 1.247486 2 Cl s
Vector 64 Occ=0.000000D+00 E= 1.527827D+00
MO Center= -7.2D-01, -1.1D-12, 7.9D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.991979 1 Zn fxyz 74 -0.257623 1 Zn fxyz
149 -0.184077 2 Cl dyz 64 0.109440 1 Zn fxyz
155 -0.077471 2 Cl dyz 40 0.051540 1 Zn dyz
34 -0.043211 1 Zn dyz 52 0.037061 1 Zn dyz
Vector 65 Occ=0.000000D+00 E= 1.528004D+00
MO Center= -7.2D-01, -1.4D-12, -5.4D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.995955 1 Zn fxyy 85 -1.995955 1 Zn fxzz
73 -0.128752 1 Zn fxyy 75 0.128752 1 Zn fxzz
148 -0.092047 2 Cl dyy 150 0.092047 2 Cl dzz
63 0.054719 1 Zn fxyy 65 -0.054719 1 Zn fxzz
154 -0.038710 2 Cl dyy 156 0.038710 2 Cl dzz
Vector 66 Occ=0.000000D+00 E= 1.529220D+00
MO Center= -7.5D-01, 1.6D-12, 7.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.450163 1 Zn fyzz 86 -0.824626 1 Zn fyyy
78 -0.158579 1 Zn fyzz 19 0.075483 1 Zn py
16 -0.067276 1 Zn py 68 0.067494 1 Zn fyzz
76 0.051906 1 Zn fyyy
Vector 67 Occ=0.000000D+00 E= 1.529220D+00
MO Center= -7.5D-01, 1.4D-12, 4.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.450163 1 Zn fyyz 89 -0.824626 1 Zn fzzz
77 -0.158579 1 Zn fyyz 20 0.075483 1 Zn pz
17 -0.067276 1 Zn pz 67 0.067494 1 Zn fyyz
79 0.051906 1 Zn fzzz
Vector 68 Occ=0.000000D+00 E= 1.618511D+00
MO Center= -4.6D-01, 1.9D-13, -5.9D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.359696 1 Zn fxxz 87 -0.727595 1 Zn fyyz
89 -0.729612 1 Zn fzzz 144 -0.461256 2 Cl pz
147 0.394925 2 Cl dxz 153 0.368993 2 Cl dxz
138 -0.296871 2 Cl pz 56 0.282254 1 Zn dxz
141 0.249214 2 Cl pz 38 -0.245777 1 Zn dxz
Vector 69 Occ=0.000000D+00 E= 1.618511D+00
MO Center= -4.6D-01, 9.3D-13, 3.3D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.359696 1 Zn fxxy 86 -0.729613 1 Zn fyyy
88 -0.727595 1 Zn fyzz 143 -0.461256 2 Cl py
146 0.394925 2 Cl dxy 152 0.368993 2 Cl dxy
137 -0.296871 2 Cl py 55 0.282254 1 Zn dxy
140 0.249214 2 Cl py 37 -0.245777 1 Zn dxy
Vector 70 Occ=0.000000D+00 E= 1.690538D+00
MO Center= 2.5D-01, -3.7D-12, 3.8D-11, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.803016 2 Cl s 4 9.810433 1 Zn s
5 6.985929 1 Zn s 57 4.081862 1 Zn dyy
59 4.081862 1 Zn dzz 3 3.641050 1 Zn s
151 -3.574987 2 Cl dxx 154 -3.531951 2 Cl dyy
156 -3.531951 2 Cl dzz 54 3.052155 1 Zn dxx
Vector 71 Occ=0.000000D+00 E= 1.754964D+00
MO Center= 2.3D-01, -6.1D-13, -7.3D-12, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 12.266732 1 Zn s 125 -10.387516 2 Cl s
5 8.753362 1 Zn s 7 -6.184895 1 Zn s
54 5.813954 1 Zn dxx 57 5.454135 1 Zn dyy
59 5.454135 1 Zn dzz 3 5.134751 1 Zn s
51 3.874367 1 Zn dyy 53 3.874367 1 Zn dzz
Vector 72 Occ=0.000000D+00 E= 1.888367D+00
MO Center= -1.7D-02, 1.8D-12, -7.8D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 6.507763 1 Zn s 5 4.592839 1 Zn s
54 3.489248 1 Zn dxx 48 3.011486 1 Zn dxx
3 2.932791 1 Zn s 57 2.910880 1 Zn dyy
59 2.910880 1 Zn dzz 7 -2.522569 1 Zn s
51 2.278563 1 Zn dyy 53 2.278563 1 Zn dzz
Vector 73 Occ=0.000000D+00 E= 2.233285D+00
MO Center= -7.5D-01, -2.9D-13, -3.0D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.673396 1 Zn dyz 34 -3.921756 1 Zn dyz
52 2.382918 1 Zn dyz 109 1.501365 1 Zn gxxyz
116 1.502724 1 Zn gyyyz 118 1.502724 1 Zn gyzzz
46 -1.368349 1 Zn dyz 58 -0.796796 1 Zn dyz
94 0.214213 1 Zn gxxyz 101 0.213906 1 Zn gyyyz
Vector 74 Occ=0.000000D+00 E= 2.233672D+00
MO Center= -7.5D-01, 5.3D-14, -3.8D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.336641 1 Zn dyy 41 -2.336641 1 Zn dzz
33 -1.960866 1 Zn dyy 35 1.960866 1 Zn dzz
51 1.191694 1 Zn dyy 53 -1.191694 1 Zn dzz
108 0.750601 1 Zn gxxyy 110 -0.750601 1 Zn gxxzz
115 0.751288 1 Zn gyyyy 119 -0.751288 1 Zn gzzzz
Vector 75 Occ=0.000000D+00 E= 2.257062D+00
MO Center= 1.0D+00, 4.8D-12, -1.7D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.998280 1 Zn dxy 140 1.897819 2 Cl py
137 -1.762435 2 Cl py 31 -1.658187 1 Zn dxy
143 -1.240431 2 Cl py 49 0.993929 1 Zn dxy
127 0.689918 2 Cl py 134 0.683196 2 Cl py
106 0.652968 1 Zn gxxxy 111 0.621846 1 Zn gxyyy
Vector 76 Occ=0.000000D+00 E= 2.257062D+00
MO Center= 1.0D+00, 3.3D-12, -1.7D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.998281 1 Zn dxz 141 1.897819 2 Cl pz
138 -1.762435 2 Cl pz 32 -1.658188 1 Zn dxz
144 -1.240431 2 Cl pz 50 0.993929 1 Zn dxz
128 0.689918 2 Cl pz 135 0.683196 2 Cl pz
107 0.652968 1 Zn gxxxz 112 0.621836 1 Zn gxyyz
Vector 77 Occ=0.000000D+00 E= 2.285617D+00
MO Center= -4.7D-01, -2.5D-12, 3.2D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.374724 1 Zn dxy 31 -3.724504 1 Zn dxy
49 2.534347 1 Zn dxy 111 1.416282 1 Zn gxyyy
113 1.416262 1 Zn gxyzz 106 1.380533 1 Zn gxxxy
43 -1.284533 1 Zn dxy 55 -1.036747 1 Zn dxy
140 -0.993599 2 Cl py 137 0.845768 2 Cl py
Vector 78 Occ=0.000000D+00 E= 2.285617D+00
MO Center= -4.7D-01, 1.3D-12, 4.8D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.374724 1 Zn dxz 32 -3.724504 1 Zn dxz
50 2.534347 1 Zn dxz 112 1.416262 1 Zn gxyyz
114 1.416281 1 Zn gxzzz 107 1.380532 1 Zn gxxxz
44 -1.284533 1 Zn dxz 56 -1.036747 1 Zn dxz
141 -0.993599 2 Cl pz 138 0.845769 2 Cl pz
Vector 79 Occ=0.000000D+00 E= 2.332825D+00
MO Center= 1.3D+00, -4.4D-12, -1.6D-12, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.952518 2 Cl dyy 150 -0.952518 2 Cl dzz
154 -0.623617 2 Cl dyy 156 0.623617 2 Cl dzz
83 0.224113 1 Zn fxyy 85 -0.224113 1 Zn fxzz
57 0.058000 1 Zn dyy 59 -0.057999 1 Zn dzz
39 0.050581 1 Zn dyy 41 -0.050581 1 Zn dzz
Vector 80 Occ=0.000000D+00 E= 2.332871D+00
MO Center= 1.3D+00, -4.5D-12, 9.2D-13, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.905034 2 Cl dyz 155 -1.247270 2 Cl dyz
84 0.448180 1 Zn fxyz 58 0.115982 1 Zn dyz
40 0.100429 1 Zn dyz 34 -0.090880 1 Zn dyz
52 0.062805 1 Zn dyz 116 0.037995 1 Zn gyyyz
118 0.037995 1 Zn gyzzz 74 0.037477 1 Zn fxyz
Vector 81 Occ=0.000000D+00 E= 2.366135D+00
MO Center= -8.2D-01, 1.7D-13, 2.4D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -3.990842 2 Cl s 125 3.671803 2 Cl s
7 3.190937 1 Zn s 36 -2.727028 1 Zn dxx
48 -2.468942 1 Zn dxx 24 2.310826 1 Zn px
30 2.202114 1 Zn dxx 133 1.727822 2 Cl px
54 1.604363 1 Zn dxx 4 1.545281 1 Zn s
Vector 82 Occ=0.000000D+00 E= 2.478269D+00
MO Center= 1.1D+00, 2.7D-11, -8.7D-11, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.199162 2 Cl s 139 2.004641 2 Cl px
4 1.568741 1 Zn s 48 1.428516 1 Zn dxx
136 -1.378714 2 Cl px 142 -1.351563 2 Cl px
154 -1.250317 2 Cl dyy 156 -1.250317 2 Cl dzz
145 -0.858391 2 Cl dxx 83 -0.774246 1 Zn fxyy
Vector 83 Occ=0.000000D+00 E= 2.482015D+00
MO Center= 1.2D+00, -2.8D-11, -2.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.886666 2 Cl dxy 152 -1.633932 2 Cl dxy
81 -0.708555 1 Zn fxxy 49 -0.517434 1 Zn dxy
86 0.295498 1 Zn fyyy 88 0.295500 1 Zn fyzz
55 -0.210843 1 Zn dxy 16 -0.198185 1 Zn py
143 0.197328 2 Cl py 140 0.195773 2 Cl py
Vector 84 Occ=0.000000D+00 E= 2.482015D+00
MO Center= 1.2D+00, -3.5D-14, 8.0D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.886666 2 Cl dxz 153 -1.633932 2 Cl dxz
82 -0.708555 1 Zn fxxz 50 -0.517434 1 Zn dxz
87 0.295500 1 Zn fyyz 89 0.295498 1 Zn fzzz
56 -0.210843 1 Zn dxz 17 -0.198185 1 Zn pz
144 0.197328 2 Cl pz 141 0.195773 2 Cl pz
Vector 85 Occ=0.000000D+00 E= 2.875333D+00
MO Center= 8.6D-01, 9.1D-13, -2.0D-12, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.646568 2 Cl s 139 -2.216705 2 Cl px
124 -1.769946 2 Cl s 4 1.740033 1 Zn s
136 1.492256 2 Cl px 15 -1.439184 1 Zn px
151 1.258087 2 Cl dxx 18 -1.159791 1 Zn px
83 1.145404 1 Zn fxyy 85 1.145404 1 Zn fxzz
Vector 86 Occ=0.000000D+00 E= 3.871156D+00
MO Center= -7.5D-01, 1.5D-14, -2.2D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.443032 1 Zn fxxz 77 1.422412 1 Zn fyyz
79 1.422307 1 Zn fzzz 14 -1.234977 1 Zn pz
82 -0.921752 1 Zn fxxz 87 -0.917338 1 Zn fyyz
89 -0.917328 1 Zn fzzz 17 0.515600 1 Zn pz
26 -0.448457 1 Zn pz 23 -0.399958 1 Zn pz
Vector 87 Occ=0.000000D+00 E= 3.871156D+00
MO Center= -7.5D-01, 3.3D-13, -4.1D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.443032 1 Zn fxxy 76 1.422307 1 Zn fyyy
78 1.422413 1 Zn fyzz 13 -1.234977 1 Zn py
81 -0.921752 1 Zn fxxy 86 -0.917328 1 Zn fyyy
88 -0.917338 1 Zn fyzz 16 0.515600 1 Zn py
25 -0.448457 1 Zn py 22 -0.399958 1 Zn py
Vector 88 Occ=0.000000D+00 E= 4.057154D+00
MO Center= -5.7D-01, -2.1D-13, 1.5D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.529168 2 Cl s 4 -1.702676 1 Zn s
73 -1.559480 1 Zn fxyy 75 -1.559480 1 Zn fxzz
151 -1.471578 2 Cl dxx 70 -1.304325 1 Zn fxxx
12 1.226079 1 Zn px 80 1.224532 1 Zn fxxx
3 -1.183506 1 Zn s 51 -1.052748 1 Zn dyy
Vector 89 Occ=0.000000D+00 E= 4.302864D+00
MO Center= -7.0D-01, -6.2D-13, -5.6D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 23.328426 1 Zn s 3 13.706638 1 Zn s
48 10.471199 1 Zn dxx 51 10.424839 1 Zn dyy
53 10.424839 1 Zn dzz 6 -9.974921 1 Zn s
5 8.825593 1 Zn s 54 5.747861 1 Zn dxx
57 5.736842 1 Zn dyy 59 5.736842 1 Zn dzz
Vector 90 Occ=0.000000D+00 E= 4.457200D+00
MO Center= 1.1D+00, 3.6D-12, -4.1D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 9.904715 2 Cl s 4 6.983823 1 Zn s
124 6.613220 2 Cl s 3 3.973007 1 Zn s
154 -3.952665 2 Cl dyy 156 -3.952665 2 Cl dzz
151 -3.926966 2 Cl dxx 123 -3.520495 2 Cl s
6 -3.067759 1 Zn s 145 -3.065039 2 Cl dxx
Vector 91 Occ=0.000000D+00 E= 4.798535D+00
MO Center= -7.5D-01, 8.8D-14, -1.5D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.836286 1 Zn fyzz 88 -1.571165 1 Zn fyzz
76 -0.944792 1 Zn fyyy 86 0.528006 1 Zn fyyy
68 0.158132 1 Zn fyzz 66 -0.052764 1 Zn fyyy
19 -0.039118 1 Zn py 16 0.034761 1 Zn py
113 -0.032931 1 Zn gxyzz
Vector 92 Occ=0.000000D+00 E= 4.798535D+00
MO Center= -7.5D-01, 8.8D-14, -1.6D-13, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.836286 1 Zn fyyz 87 -1.571165 1 Zn fyyz
79 -0.944792 1 Zn fzzz 89 0.528006 1 Zn fzzz
67 0.158132 1 Zn fyyz 69 -0.052764 1 Zn fzzz
20 -0.039118 1 Zn pz 17 0.034761 1 Zn pz
112 -0.032931 1 Zn gxyyz
Vector 93 Occ=0.000000D+00 E= 4.804724D+00
MO Center= -7.5D-01, -1.2D-14, 4.8D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.635140 1 Zn fxyz 84 -2.592108 1 Zn fxyz
64 0.258539 1 Zn fxyz 155 0.103575 2 Cl dyz
109 -0.062074 1 Zn gxxyz 149 -0.056648 2 Cl dyz
34 0.046649 1 Zn dyz 40 -0.035701 1 Zn dyz
Vector 94 Occ=0.000000D+00 E= 4.804786D+00
MO Center= -7.5D-01, -1.6D-14, -2.0D-14, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.317571 1 Zn fxyy 75 -2.317571 1 Zn fxzz
83 -1.296103 1 Zn fxyy 85 1.296103 1 Zn fxzz
63 0.129273 1 Zn fxyy 65 -0.129273 1 Zn fxzz
154 0.051786 2 Cl dyy 156 -0.051786 2 Cl dzz
108 -0.031032 1 Zn gxxyy 110 0.031032 1 Zn gxxzz
Vector 95 Occ=0.000000D+00 E= 4.893851D+00
MO Center= -7.2D-01, 1.9D-14, 1.1D-12, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969021 1 Zn fxxz 82 -1.793395 1 Zn fxxz
77 -0.745705 1 Zn fyyz 79 -0.746543 1 Zn fzzz
87 0.511774 1 Zn fyyz 89 0.512266 1 Zn fzzz
153 -0.365350 2 Cl dxz 50 -0.202692 1 Zn dxz
62 0.167758 1 Zn fxxz 141 0.144272 2 Cl pz
Vector 96 Occ=0.000000D+00 E= 4.893851D+00
MO Center= -7.2D-01, -9.4D-14, -3.6D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.969021 1 Zn fxxy 81 -1.793395 1 Zn fxxy
76 -0.746543 1 Zn fyyy 78 -0.745704 1 Zn fyzz
86 0.512266 1 Zn fyyy 88 0.511773 1 Zn fyzz
152 -0.365350 2 Cl dxy 49 -0.202692 1 Zn dxy
61 0.167758 1 Zn fxxy 140 0.144272 2 Cl py
Vector 97 Occ=0.000000D+00 E= 5.147620D+00
MO Center= -6.7D-01, -5.7D-14, 1.2D-12, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.928575 2 Cl s 83 1.662268 1 Zn fxyy
85 1.662268 1 Zn fxzz 73 -1.625773 1 Zn fxyy
75 -1.625773 1 Zn fxzz 48 -1.538536 1 Zn dxx
70 1.486634 1 Zn fxxx 139 -0.954484 2 Cl px
80 -0.915599 1 Zn fxxx 15 -0.855389 1 Zn px
Vector 98 Occ=0.000000D+00 E= 6.130458D+00
MO Center= -7.5D-01, -5.7D-14, -1.6D-13, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.300806 1 Zn dyz 40 -3.944186 1 Zn dyz
109 -3.388834 1 Zn gxxyz 116 -3.392636 1 Zn gyyyz
118 -3.392636 1 Zn gyzzz 46 1.676119 1 Zn dyz
52 -1.356095 1 Zn dyz 58 0.402222 1 Zn dyz
94 -0.063510 1 Zn gxxyz 101 -0.062560 1 Zn gyyyz
Vector 99 Occ=0.000000D+00 E= 6.130601D+00
MO Center= -7.5D-01, 3.0D-13, -3.7D-12, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.650504 1 Zn dyy 35 -2.650504 1 Zn dzz
39 -1.972206 1 Zn dyy 41 1.972206 1 Zn dzz
108 -1.694442 1 Zn gxxyy 110 1.694442 1 Zn gxxzz
115 -1.696345 1 Zn gyyyy 119 1.696345 1 Zn gzzzz
45 0.838101 1 Zn dyy 47 -0.838101 1 Zn dzz
Vector 100 Occ=0.000000D+00 E= 6.163650D+00
MO Center= -7.6D-01, -1.5D-16, 8.1D-12, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.442854 1 Zn dxz 38 -4.085565 1 Zn dxz
112 -3.465790 1 Zn gxyyz 114 -3.465790 1 Zn gxzzz
107 -3.407220 1 Zn gxxxz 44 1.726027 1 Zn dxz
50 -1.530167 1 Zn dxz 56 0.541667 1 Zn dxz
135 -0.144421 2 Cl pz 26 0.101010 1 Zn pz
Vector 101 Occ=0.000000D+00 E= 6.163650D+00
MO Center= -7.6D-01, -7.9D-13, 5.5D-13, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.442854 1 Zn dxy 37 -4.085565 1 Zn dxy
111 -3.465790 1 Zn gxyyy 113 -3.465790 1 Zn gxyzz
106 -3.407220 1 Zn gxxxy 43 1.726027 1 Zn dxy
49 -1.530167 1 Zn dxy 55 0.541667 1 Zn dxy
134 -0.144421 2 Cl py 25 0.101010 1 Zn py
Vector 102 Occ=0.000000D+00 E= 6.244157D+00
MO Center= -7.5D-01, 2.1D-13, -2.1D-12, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.193368 1 Zn dxx 36 -2.439442 1 Zn dxx
117 2.113131 1 Zn gyyzz 105 -2.010700 1 Zn gxxxx
132 -1.935104 2 Cl s 33 -1.770488 1 Zn dyy
35 -1.770488 1 Zn dzz 7 1.548342 1 Zn s
39 1.351391 1 Zn dyy 41 1.351391 1 Zn dzz
Vector 103 Occ=0.000000D+00 E= 7.208195D+00
MO Center= -7.4D-01, -2.2D-13, 2.0D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.386277 1 Zn gxxyz 116 -1.228700 1 Zn gyyyz
118 -1.228711 1 Zn gyzzz 94 -1.137320 1 Zn gxxyz
101 0.189609 1 Zn gyyyz 103 0.189611 1 Zn gyzzz
Vector 104 Occ=0.000000D+00 E= 7.208217D+00
MO Center= -7.4D-01, -2.3D-13, 2.0D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.693139 1 Zn gxxyy 110 -3.693140 1 Zn gxxzz
115 -0.614349 1 Zn gyyyy 119 0.614351 1 Zn gzzzz
93 -0.568657 1 Zn gxxyy 95 0.568657 1 Zn gxxzz
100 0.094805 1 Zn gyyyy 104 -0.094805 1 Zn gzzzz
Vector 105 Occ=0.000000D+00 E= 7.209297D+00
MO Center= -7.5D-01, -3.3D-13, 2.4D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.910185 1 Zn gxyzz 111 -2.299120 1 Zn gxyyy
98 -1.064057 1 Zn gxyzz 96 0.354010 1 Zn gxyyy
Vector 106 Occ=0.000000D+00 E= 7.209297D+00
MO Center= -7.5D-01, -3.1D-13, 2.3D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.910182 1 Zn gxyyz 114 -2.299123 1 Zn gxzzz
97 -1.064057 1 Zn gxyyz 99 0.354010 1 Zn gxzzz
Vector 107 Occ=0.000000D+00 E= 7.209764D+00
MO Center= -7.5D-01, 5.3D-13, -3.0D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.952445 1 Zn gyyzz 115 -0.779671 1 Zn gyyyy
119 -0.779669 1 Zn gzzzz 102 -0.720301 1 Zn gyyzz
4 -0.465415 1 Zn s 48 -0.167905 1 Zn dxx
51 -0.168036 1 Zn dyy 53 -0.168036 1 Zn dzz
100 0.141088 1 Zn gyyyy 104 0.141087 1 Zn gzzzz
Vector 108 Occ=0.000000D+00 E= 7.209788D+00
MO Center= -7.5D-01, 4.9D-13, -3.0D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.255967 1 Zn gyyyz 118 -3.255963 1 Zn gyzzz
101 -0.501247 1 Zn gyyyz 103 0.501247 1 Zn gyzzz
Vector 109 Occ=0.000000D+00 E= 7.216677D+00
MO Center= -7.4D-01, -1.4D-15, 4.5D-14, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.531520 1 Zn gxxxz 112 -2.552909 1 Zn gxyyz
114 -2.564412 1 Zn gxzzz 92 -0.532079 1 Zn gxxxz
97 0.402917 1 Zn gxyyz 99 0.404685 1 Zn gxzzz
32 -0.102344 1 Zn dxz 153 0.099500 2 Cl dxz
38 0.088454 1 Zn dxz 50 0.077221 1 Zn dxz
Vector 110 Occ=0.000000D+00 E= 7.216677D+00
MO Center= -7.4D-01, -6.0D-15, 7.0D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.531520 1 Zn gxxxy 111 -2.564415 1 Zn gxyyy
113 -2.552900 1 Zn gxyzz 91 -0.532079 1 Zn gxxxy
96 0.404686 1 Zn gxyyy 98 0.402916 1 Zn gxyzz
31 -0.102344 1 Zn dxy 152 0.099500 2 Cl dxy
37 0.088454 1 Zn dxy 49 0.077221 1 Zn dxy
Vector 111 Occ=0.000000D+00 E= 7.269226D+00
MO Center= -7.4D-01, -1.2D-14, 3.9D-14, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.199852 1 Zn gxxyy 110 3.199851 1 Zn gxxzz
105 -1.173520 1 Zn gxxxx 117 -0.879686 1 Zn gyyzz
93 -0.525805 1 Zn gxxyy 95 -0.525805 1 Zn gxxzz
48 -0.484958 1 Zn dxx 115 -0.442424 1 Zn gyyyy
119 -0.442423 1 Zn gzzzz 139 -0.378817 2 Cl px
Vector 112 Occ=0.000000D+00 E= 8.154040D+00
MO Center= -7.7D-01, 4.1D-13, -2.9D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 38.961266 1 Zn s 3 26.641023 1 Zn s
6 -24.004023 1 Zn s 48 19.497385 1 Zn dxx
51 19.468145 1 Zn dyy 53 19.468145 1 Zn dzz
108 -17.232553 1 Zn gxxyy 110 -17.232553 1 Zn gxxzz
117 -17.172331 1 Zn gyyzz 36 -11.703333 1 Zn dxx
Vector 113 Occ=0.000000D+00 E= 1.427608D+01
MO Center= 1.3D+00, 2.6D-13, -3.0D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 4.901725 2 Cl s 125 4.674836 2 Cl s
122 -3.132651 2 Cl s 145 -2.585608 2 Cl dxx
148 -2.576192 2 Cl dyy 150 -2.576192 2 Cl dzz
154 -1.926828 2 Cl dyy 156 -1.926828 2 Cl dzz
151 -1.877276 2 Cl dxx 123 1.368277 2 Cl s
Vector 114 Occ=0.000000D+00 E= 1.555820D+01
MO Center= -7.5D-01, -1.1D-12, 2.5D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.975419 1 Zn gxxyz 116 2.975478 1 Zn gyyyz
118 2.975478 1 Zn gyzzz 40 2.678347 1 Zn dyz
94 -1.851738 1 Zn gxxyz 101 -1.852098 1 Zn gyyyz
103 -1.852098 1 Zn gyzzz 34 -1.481984 1 Zn dyz
52 0.678521 1 Zn dyz 46 0.419561 1 Zn dyz
Vector 115 Occ=0.000000D+00 E= 1.555825D+01
MO Center= -7.5D-01, -6.9D-12, 9.0D-11, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.487726 1 Zn gxxyy 110 -1.487726 1 Zn gxxzz
115 1.487755 1 Zn gyyyy 119 -1.487756 1 Zn gzzzz
39 1.339203 1 Zn dyy 41 -1.339204 1 Zn dzz
93 -0.925871 1 Zn gxxyy 95 0.925871 1 Zn gxxzz
100 -0.926049 1 Zn gyyyy 104 0.926049 1 Zn gzzzz
Vector 116 Occ=0.000000D+00 E= 1.557085D+01
MO Center= -9.0D-01, 9.9D-13, -7.1D-11, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.208078 1 Zn pz 23 6.988736 1 Zn pz
77 -5.687267 1 Zn fyyz 79 -5.687239 1 Zn fzzz
72 -5.612572 1 Zn fxxz 17 4.253613 1 Zn pz
82 -3.734407 1 Zn fxxz 87 -3.723674 1 Zn fyyz
89 -3.723685 1 Zn fzzz 20 2.953724 1 Zn pz
Vector 117 Occ=0.000000D+00 E= 1.557085D+01
MO Center= -9.0D-01, 4.6D-12, -3.1D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 8.208078 1 Zn py 22 6.988736 1 Zn py
76 -5.687239 1 Zn fyyy 78 -5.687267 1 Zn fyzz
71 -5.612572 1 Zn fxxy 16 4.253613 1 Zn py
81 -3.734407 1 Zn fxxy 86 -3.723685 1 Zn fyyy
88 -3.723674 1 Zn fyzz 19 2.953724 1 Zn py
Vector 118 Occ=0.000000D+00 E= 1.560567D+01
MO Center= -5.8D-01, 2.3D-13, 1.5D-11, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.890016 1 Zn pz 23 10.136682 1 Zn pz
72 -8.282086 1 Zn fxxz 77 -8.210464 1 Zn fyyz
79 -8.210436 1 Zn fzzz 17 6.138668 1 Zn pz
82 -5.371299 1 Zn fxxz 87 -5.388229 1 Zn fyyz
89 -5.388242 1 Zn fzzz 20 4.260180 1 Zn pz
Vector 119 Occ=0.000000D+00 E= 1.560567D+01
MO Center= -5.8D-01, -1.0D-12, 4.6D-13, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 11.890016 1 Zn py 22 10.136682 1 Zn py
71 -8.282086 1 Zn fxxy 76 -8.210436 1 Zn fyyy
78 -8.210464 1 Zn fyzz 16 6.138668 1 Zn py
81 -5.371299 1 Zn fxxy 86 -5.388242 1 Zn fyyy
88 -5.388229 1 Zn fyzz 19 4.260181 1 Zn py
Vector 120 Occ=0.000000D+00 E= 1.562816D+01
MO Center= -9.0D-01, -1.6D-12, -4.5D-12, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 7.096846 1 Zn px 21 6.061877 1 Zn px
73 -5.046987 1 Zn fxyy 75 -5.046987 1 Zn fxzz
70 -4.833466 1 Zn fxxx 15 3.680261 1 Zn px
80 -3.229665 1 Zn fxxx 83 -3.174422 1 Zn fxyy
85 -3.174422 1 Zn fxzz 18 2.515417 1 Zn px
Vector 121 Occ=0.000000D+00 E= 1.567665D+01
MO Center= -6.6D-01, 1.9D-12, -1.2D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 11.959897 1 Zn px 21 10.246593 1 Zn px
73 -8.456340 1 Zn fxyy 75 -8.456340 1 Zn fxzz
70 -8.220628 1 Zn fxxx 15 6.123102 1 Zn px
80 -5.376337 1 Zn fxxx 83 -5.324551 1 Zn fxyy
85 -5.324551 1 Zn fxzz 18 4.216921 1 Zn px
Vector 122 Occ=0.000000D+00 E= 1.574215D+01
MO Center= -7.5D-01, -6.0D-14, 2.5D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.607732 1 Zn fyzz 78 -1.502207 1 Zn fyzz
66 -0.869139 1 Zn fyyy 88 0.615295 1 Zn fyzz
76 0.500797 1 Zn fyyy 86 -0.206397 1 Zn fyyy
Vector 123 Occ=0.000000D+00 E= 1.574215D+01
MO Center= -7.5D-01, -6.1D-14, 2.5D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.607732 1 Zn fyyz 77 -1.502207 1 Zn fyyz
69 -0.869139 1 Zn fzzz 87 0.615294 1 Zn fyyz
79 0.500797 1 Zn fzzz 89 -0.206397 1 Zn fzzz
Vector 124 Occ=0.000000D+00 E= 1.574720D+01
MO Center= -7.5D-01, -2.0D-14, -1.0D-13, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.257944 1 Zn fxyz 74 -2.456816 1 Zn fxyz
84 1.013642 1 Zn fxyz 116 -0.058099 1 Zn gyyyz
118 -0.058099 1 Zn gyzzz 40 -0.050316 1 Zn dyz
109 -0.044358 1 Zn gxxyz 101 0.040632 1 Zn gyyyz
103 0.040632 1 Zn gyzzz 155 -0.031157 2 Cl dyz
Vector 125 Occ=0.000000D+00 E= 1.574721D+01
MO Center= -7.5D-01, -3.8D-14, 2.8D-16, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.128972 1 Zn fxyy 65 -2.128972 1 Zn fxzz
73 -1.228414 1 Zn fxyy 75 1.228413 1 Zn fxzz
83 0.506827 1 Zn fxyy 85 -0.506828 1 Zn fxzz
115 -0.029052 1 Zn gyyyy 119 0.029052 1 Zn gzzzz
39 -0.025162 1 Zn dyy 41 0.025162 1 Zn dzz
Vector 126 Occ=0.000000D+00 E= 1.578381D+01
MO Center= -6.6D-01, 3.1D-12, -1.8D-11, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.663934 1 Zn gxxyy 110 7.663934 1 Zn gxxzz
117 7.497290 1 Zn gyyzz 6 7.203865 1 Zn s
4 -4.890995 1 Zn s 30 -3.970590 1 Zn dxx
105 3.913658 1 Zn gxxxx 33 -3.871541 1 Zn dyy
35 -3.871541 1 Zn dzz 115 3.748972 1 Zn gyyyy
Vector 127 Occ=0.000000D+00 E= 1.579265D+01
MO Center= -7.6D-01, -4.2D-15, -2.1D-13, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.696037 1 Zn fxxz 72 -1.509319 1 Zn fxxz
82 0.752425 1 Zn fxxz 67 -0.668587 1 Zn fyyz
69 -0.668846 1 Zn fzzz 77 0.479079 1 Zn fyyz
79 0.479231 1 Zn fzzz 38 0.233751 1 Zn dxz
107 0.220734 1 Zn gxxxz 112 0.204029 1 Zn gxyyz
Vector 128 Occ=0.000000D+00 E= 1.579265D+01
MO Center= -7.6D-01, 6.5D-15, 3.0D-14, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.696037 1 Zn fxxy 71 -1.509319 1 Zn fxxy
81 0.752426 1 Zn fxxy 66 -0.668846 1 Zn fyyy
68 -0.668586 1 Zn fyzz 76 0.479231 1 Zn fyyy
78 0.479079 1 Zn fyzz 37 0.233751 1 Zn dxy
106 0.220734 1 Zn gxxxy 111 0.204028 1 Zn gxyyy
Vector 129 Occ=0.000000D+00 E= 1.592995D+01
MO Center= -7.6D-01, 1.6D-15, -8.4D-14, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 3.233850 1 Zn px 70 -2.866306 1 Zn fxxx
21 2.604106 1 Zn px 83 -2.069682 1 Zn fxyy
85 -2.069682 1 Zn fxzz 15 1.920725 1 Zn px
63 -1.724574 1 Zn fxyy 65 -1.724573 1 Zn fxzz
18 1.309117 1 Zn px 73 -1.148780 1 Zn fxyy
Vector 130 Occ=0.000000D+00 E= 1.948169D+01
MO Center= -7.5D-01, -3.5D-14, 1.1D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.834599 1 Zn gyyyz 103 -3.834603 1 Zn gyzzz
116 -2.086648 1 Zn gyyyz 118 2.086650 1 Zn gyzzz
Vector 131 Occ=0.000000D+00 E= 1.948169D+01
MO Center= -7.5D-01, -2.1D-14, 1.0D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.754466 1 Zn gyyzz 117 -3.116110 1 Zn gyyzz
100 -0.957366 1 Zn gyyyy 104 -0.957369 1 Zn gzzzz
115 0.528594 1 Zn gyyyy 119 0.528595 1 Zn gzzzz
3 -0.085609 1 Zn s 4 0.060290 1 Zn s
5 -0.037179 1 Zn s 30 0.030245 1 Zn dxx
Vector 132 Occ=0.000000D+00 E= 1.948255D+01
MO Center= -7.5D-01, -3.1D-14, 1.4D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.130605 1 Zn gxyzz 113 -4.424180 1 Zn gxyzz
96 -2.707445 1 Zn gxyyy 111 1.473237 1 Zn gxyyy
97 -0.307710 1 Zn gxyyz 112 0.167437 1 Zn gxyyz
99 0.102466 1 Zn gxzzz 114 -0.055756 1 Zn gxzzz
Vector 133 Occ=0.000000D+00 E= 1.948255D+01
MO Center= -7.5D-01, 3.2D-14, 1.3D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.130602 1 Zn gxyyz 112 -4.424178 1 Zn gxyyz
99 -2.707449 1 Zn gxzzz 114 1.473239 1 Zn gxzzz
98 0.307710 1 Zn gxyzz 113 -0.167437 1 Zn gxyzz
96 -0.102466 1 Zn gxyyy 111 0.055756 1 Zn gxyyy
Vector 134 Occ=0.000000D+00 E= 1.948294D+01
MO Center= -7.5D-01, 3.3D-15, -2.1D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 8.696600 1 Zn gxxyz 109 -4.732263 1 Zn gxxyz
101 -1.448806 1 Zn gyyyz 103 -1.448794 1 Zn gyzzz
116 0.788211 1 Zn gyyyz 118 0.788204 1 Zn gyzzz
Vector 135 Occ=0.000000D+00 E= 1.948295D+01
MO Center= -7.5D-01, 4.6D-14, -1.8D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.348299 1 Zn gxxyy 95 -4.348300 1 Zn gxxzz
108 -2.366134 1 Zn gxxyy 110 2.366135 1 Zn gxxzz
100 -0.724402 1 Zn gyyyy 104 0.724399 1 Zn gzzzz
115 0.394105 1 Zn gyyyy 119 -0.394103 1 Zn gzzzz
Vector 136 Occ=0.000000D+00 E= 1.948753D+01
MO Center= -7.5D-01, -4.0D-16, 8.7D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 4.104472 1 Zn gxxxz 97 -3.064998 1 Zn gxyyz
99 -3.072294 1 Zn gxzzz 107 -2.246545 1 Zn gxxxz
112 1.658893 1 Zn gxyyz 114 1.662866 1 Zn gxzzz
153 -0.039635 2 Cl dxz 131 -0.035725 2 Cl pz
128 -0.032618 2 Cl pz 38 -0.027019 1 Zn dxz
Vector 137 Occ=0.000000D+00 E= 1.948753D+01
MO Center= -7.5D-01, -2.7D-16, -3.0D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.104472 1 Zn gxxxy 96 -3.072298 1 Zn gxyyy
98 -3.064988 1 Zn gxyzz 106 -2.246545 1 Zn gxxxy
111 1.662868 1 Zn gxyyy 113 1.658888 1 Zn gxyzz
152 -0.039635 2 Cl dxy 130 -0.035725 2 Cl py
127 -0.032618 2 Cl py 37 -0.027019 1 Zn dxy
Vector 138 Occ=0.000000D+00 E= 1.951329D+01
MO Center= -7.4D-01, -1.2D-15, 9.5D-15, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.893753 1 Zn gxxyy 95 3.893751 1 Zn gxxzz
108 -2.119600 1 Zn gxxyy 110 -2.119600 1 Zn gxxzz
90 -1.295036 1 Zn gxxxx 102 -0.973505 1 Zn gyyzz
105 0.726556 1 Zn gxxxx 117 0.530721 1 Zn gyyzz
100 -0.487547 1 Zn gyyyy 104 -0.487547 1 Zn gzzzz
Vector 139 Occ=0.000000D+00 E= 2.584244D+01
MO Center= 1.3D+00, 5.7D-14, -1.3D-15, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.446101 2 Cl py 127 3.414404 2 Cl py
137 -2.433515 2 Cl py 140 1.282348 2 Cl py
143 -0.646228 2 Cl py 134 0.308159 2 Cl py
81 -0.128008 1 Zn fxxy 71 0.098474 1 Zn fxxy
55 0.084877 1 Zn dxy 49 -0.081486 1 Zn dxy
Vector 140 Occ=0.000000D+00 E= 2.584244D+01
MO Center= 1.3D+00, -1.5D-15, -5.3D-15, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.446101 2 Cl pz 128 3.414404 2 Cl pz
138 -2.433515 2 Cl pz 141 1.282348 2 Cl pz
144 -0.646228 2 Cl pz 135 0.308159 2 Cl pz
82 -0.128008 1 Zn fxxz 72 0.098474 1 Zn fxxz
56 0.084877 1 Zn dxz 50 -0.081486 1 Zn dxz
Vector 141 Occ=0.000000D+00 E= 2.679951D+01
MO Center= 1.3D+00, -3.5D-15, 2.5D-14, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.534793 2 Cl px 129 3.534419 2 Cl px
136 -2.707974 2 Cl px 139 1.810637 2 Cl px
48 0.845024 1 Zn dxx 151 -0.558057 2 Cl dxx
15 0.552281 1 Zn px 12 0.498002 1 Zn px
83 -0.484461 1 Zn fxyy 85 -0.484461 1 Zn fxzz
Vector 142 Occ=0.000000D+00 E= 3.501906D+01
MO Center= -7.5D-01, -9.2D-16, 5.6D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.066705 1 Zn pz 72 -4.075007 1 Zn fxxz
77 -4.075345 1 Zn fyyz 79 -4.075325 1 Zn fzzz
62 -3.743043 1 Zn fxxz 67 -3.742820 1 Zn fyyz
69 -3.742827 1 Zn fzzz 23 2.938999 1 Zn pz
11 1.760493 1 Zn pz 17 1.753792 1 Zn pz
Vector 143 Occ=0.000000D+00 E= 3.501906D+01
MO Center= -7.5D-01, -1.2D-14, 2.5D-15, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 10.066705 1 Zn py 71 -4.075007 1 Zn fxxy
76 -4.075325 1 Zn fyyy 78 -4.075345 1 Zn fyzz
61 -3.743043 1 Zn fxxy 66 -3.742827 1 Zn fyyy
68 -3.742820 1 Zn fyzz 22 2.938999 1 Zn py
10 1.760493 1 Zn py 16 1.753792 1 Zn py
Vector 144 Occ=0.000000D+00 E= 3.514984D+01
MO Center= -7.4D-01, -1.5D-14, 1.8D-15, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.245758 1 Zn px 70 -4.223238 1 Zn fxxx
73 -4.163901 1 Zn fxyy 75 -4.163901 1 Zn fxzz
63 -3.767602 1 Zn fxyy 65 -3.767602 1 Zn fxzz
60 -3.748757 1 Zn fxxx 21 3.061499 1 Zn px
15 1.870157 1 Zn px 9 1.773979 1 Zn px
Vector 145 Occ=0.000000D+00 E= 4.148356D+01
MO Center= -7.5D-01, 2.6D-14, 4.0D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 22.591625 1 Zn dyz 34 -17.185626 1 Zn dyz
94 14.593174 1 Zn gxxyz 101 14.593495 1 Zn gyyyz
103 14.593495 1 Zn gyzzz 109 10.799917 1 Zn gxxyz
116 10.799638 1 Zn gyyyz 118 10.799638 1 Zn gyzzz
40 -9.561837 1 Zn dyz 52 0.297798 1 Zn dyz
Vector 146 Occ=0.000000D+00 E= 4.148357D+01
MO Center= -7.5D-01, 4.7D-15, -4.5D-15, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.295811 1 Zn dyy 47 -11.295812 1 Zn dzz
33 -8.592815 1 Zn dyy 35 8.592816 1 Zn dzz
93 7.296587 1 Zn gxxyy 95 -7.296587 1 Zn gxxzz
100 7.296747 1 Zn gyyyy 104 -7.296748 1 Zn gzzzz
108 5.399960 1 Zn gxxyy 110 -5.399959 1 Zn gxxzz
Vector 147 Occ=0.000000D+00 E= 4.149467D+01
MO Center= -7.5D-01, -3.1D-14, 8.2D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 22.586235 1 Zn dxz 32 -17.217303 1 Zn dxz
92 14.593027 1 Zn gxxxz 97 14.595206 1 Zn gxyyz
99 14.595206 1 Zn gxzzz 107 10.817540 1 Zn gxxxz
112 10.814653 1 Zn gxyyz 114 10.814652 1 Zn gxzzz
38 -9.534390 1 Zn dxz 50 0.328703 1 Zn dxz
Vector 148 Occ=0.000000D+00 E= 4.149467D+01
MO Center= -7.5D-01, 4.4D-14, -1.0D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.586235 1 Zn dxy 31 -17.217303 1 Zn dxy
91 14.593027 1 Zn gxxxy 96 14.595206 1 Zn gxyyy
98 14.595206 1 Zn gxyzz 106 10.817540 1 Zn gxxxy
111 10.814652 1 Zn gxyyy 113 10.814653 1 Zn gxyzz
37 -9.534390 1 Zn dxy 49 0.328703 1 Zn dxy
Vector 149 Occ=0.000000D+00 E= 4.151633D+01
MO Center= -7.5D-01, 1.9D-15, 1.1D-14, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 13.023926 1 Zn dxx 30 -9.949267 1 Zn dxx
90 8.418642 1 Zn gxxxx 102 -8.443002 1 Zn gyyzz
45 -6.527524 1 Zn dyy 47 -6.527521 1 Zn dzz
105 6.259017 1 Zn gxxxx 117 -6.273997 1 Zn gyyzz
36 -5.473458 1 Zn dxx 33 5.016121 1 Zn dyy
Vector 150 Occ=0.000000D+00 E= 4.686012D+01
MO Center= -7.5D-01, 9.7D-15, -5.2D-14, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 27.933448 1 Zn gxxyy 110 27.933448 1 Zn gxxzz
117 27.912194 1 Zn gyyzz 30 -21.182644 1 Zn dxx
33 -21.153908 1 Zn dyy 35 -21.153908 1 Zn dzz
93 20.612267 1 Zn gxxyy 95 20.612267 1 Zn gxxzz
102 20.606627 1 Zn gyyzz 6 17.141192 1 Zn s
Vector 151 Occ=0.000000D+00 E= 8.443214D+01
MO Center= -7.5D-01, 7.1D-14, 2.9D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 27.956494 1 Zn s 30 -26.444121 1 Zn dxx
33 -26.422435 1 Zn dyy 35 -26.422435 1 Zn dzz
108 25.703158 1 Zn gxxyy 110 25.703158 1 Zn gxxzz
117 25.691443 1 Zn gyyzz 3 20.801482 1 Zn s
6 20.253907 1 Zn s 5 -15.763378 1 Zn s
Vector 152 Occ=0.000000D+00 E= 2.210577D+02
MO Center= 1.3D+00, 9.1D-16, -3.9D-16, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.978789 2 Cl s 122 -1.765065 2 Cl s
120 -1.555229 2 Cl s 124 1.102033 2 Cl s
125 1.055514 2 Cl s 123 0.787784 2 Cl s
145 -0.614896 2 Cl dxx 148 -0.612552 2 Cl dyy
150 -0.612552 2 Cl dzz 154 -0.430711 2 Cl dyy
Final MO vectors
----------------
global array: alpha evecs[1:156,1:156], handle: -995
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 1.00118 -0.00000 -0.00088 0.00000 -0.00000 0.00003
2 0.01390 -0.00004 0.98671 0.00000 0.00000 0.00251
3 0.00975 -0.00005 -0.04507 0.00000 0.00000 0.00004
4 0.01028 -0.00011 0.03368 0.00000 0.00000 0.00021
5 -0.00810 0.00001 -0.01714 0.00000 0.00000 -0.00010
6 0.00853 -0.00000 0.01581 -0.00000 -0.00000 0.00014
7 -0.00020 -0.00034 -0.00155 -0.00000 -0.00000 -0.00007
8 0.00003 0.00002 0.00019 0.00000 0.00000 0.00002
9 -0.00000 0.00001 -0.00234 0.00000 0.00000 0.99885
10 -0.00000 0.00000 -0.00000 0.00001 0.99887 -0.00000
11 -0.00000 -0.00000 -0.00000 0.99887 -0.00001 -0.00000
12 0.00002 0.00009 0.00008 -0.00000 -0.00000 -0.01741
13 -0.00000 0.00000 -0.00000 -0.00000 -0.01748 0.00000
14 -0.00000 -0.00000 -0.00000 -0.01748 0.00000 0.00000
15 0.00000 0.00011 0.00038 -0.00000 -0.00000 -0.00971
16 -0.00000 0.00000 -0.00000 -0.00000 -0.00994 0.00000
17 -0.00000 -0.00000 -0.00000 -0.00994 0.00000 0.00000
18 -0.00000 0.00011 0.00002 -0.00000 -0.00000 -0.00610
19 0.00000 0.00000 0.00000 -0.00000 -0.00620 0.00000
20 0.00000 -0.00000 0.00000 -0.00620 0.00000 0.00000
21 -0.00001 0.00001 0.00052 -0.00000 -0.00000 -0.01514
22 -0.00000 0.00000 -0.00000 -0.00000 -0.01527 0.00000
23 -0.00000 -0.00000 -0.00000 -0.01527 0.00000 0.00000
24 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00007
25 0.00000 0.00000 0.00000 -0.00000 -0.00014 0.00000
26 -0.00000 -0.00000 -0.00000 -0.00014 0.00000 0.00000
27 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 0.00003
28 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00000
29 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000
30 -0.01066 0.00008 0.01099 0.00000 0.00000 0.00034
31 -0.00000 -0.00000 0.00000 0.00000 0.00063 -0.00000
32 0.00000 0.00000 -0.00000 0.00063 -0.00000 -0.00000
33 -0.01065 0.00007 0.01091 0.00000 0.00000 -0.00029
34 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
35 -0.01065 0.00007 0.01091 -0.00000 0.00000 -0.00029
36 -0.00635 0.00003 -0.00414 -0.00000 -0.00000 0.00011
37 -0.00000 -0.00000 -0.00000 0.00000 0.00028 0.00000
38 0.00000 0.00000 0.00000 0.00028 -0.00000 -0.00000
39 -0.00636 0.00003 -0.00419 -0.00000 -0.00000 -0.00017
40 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
41 -0.00636 0.00003 -0.00419 -0.00000 -0.00000 -0.00017
42 0.00176 -0.00004 0.00533 -0.00000 0.00000 -0.00092
43 0.00000 0.00000 0.00000 -0.00000 -0.00130 0.00000
44 -0.00000 -0.00000 0.00000 -0.00130 0.00000 0.00000
45 0.00176 -0.00003 0.00556 0.00000 0.00000 0.00039
46 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
47 0.00176 -0.00003 0.00556 0.00000 0.00000 0.00039
48 0.00056 0.00001 0.00551 0.00000 0.00000 0.00009
49 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 0.00000
50 -0.00000 -0.00000 0.00000 -0.00005 0.00000 0.00000
51 0.00054 0.00002 0.00553 0.00000 0.00000 0.00006
52 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
53 0.00054 0.00002 0.00553 0.00000 0.00000 0.00006
54 0.00020 0.00013 0.00183 0.00000 0.00000 0.00014
55 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000
56 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000
57 0.00020 0.00003 0.00190 0.00000 0.00000 0.00005
58 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
59 0.00020 0.00003 0.00190 0.00000 0.00000 0.00005
60 -0.00001 -0.00000 0.00017 0.00000 0.00000 0.00104
61 0.00000 -0.00000 0.00000 0.00000 0.00097 -0.00000
62 -0.00000 0.00000 -0.00000 0.00097 -0.00000 -0.00000
63 -0.00001 -0.00001 0.00016 0.00000 0.00000 0.00108
64 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
65 -0.00001 -0.00001 0.00016 0.00000 0.00000 0.00108
66 0.00000 -0.00000 0.00000 0.00000 0.00100 -0.00000
67 -0.00000 0.00000 -0.00000 0.00100 -0.00000 -0.00000
68 0.00000 -0.00000 0.00000 0.00000 0.00100 -0.00000
69 -0.00000 0.00000 -0.00000 0.00100 -0.00000 -0.00000
70 0.00000 -0.00004 -0.00025 0.00000 0.00000 0.01114
71 0.00000 -0.00000 0.00000 0.00000 0.01124 -0.00000
72 0.00000 0.00000 0.00000 0.01124 -0.00000 -0.00000
73 0.00000 -0.00001 -0.00025 0.00000 0.00000 0.01115
74 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
75 0.00000 -0.00001 -0.00025 0.00000 0.00000 0.01115
76 0.00000 -0.00000 0.00000 0.00000 0.01122 -0.00000
77 0.00000 0.00000 0.00000 0.01122 -0.00000 -0.00000
78 0.00000 -0.00000 0.00000 0.00000 0.01122 -0.00000
79 0.00000 0.00000 0.00000 0.01122 -0.00000 -0.00000
80 0.00001 -0.00005 -0.00025 0.00000 0.00000 0.00849
81 -0.00000 -0.00000 -0.00000 0.00000 0.00857 -0.00000
82 -0.00000 0.00000 -0.00000 0.00857 -0.00000 -0.00000
83 -0.00000 -0.00008 -0.00025 0.00000 0.00000 0.00844
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124 -0.00117 1.10203 0.00000 0.00000 0.00000 0.00000
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130 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
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132 0.05404 -0.14436 0.00000 0.00000 0.00000 0.00000
133 -0.02260 0.05021 0.00000 0.00000 0.00000 0.00000
134 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
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138 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
139 -0.01645 0.00184 0.00000 0.00000 0.00000 0.00000
140 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
142 -0.00296 -0.06365 0.00000 0.00000 0.00000 0.00000
143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
144 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
145 -0.02152 -0.61490 0.00000 0.00000 0.00000 0.00000
146 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
148 0.00049 -0.61255 0.00000 0.00000 0.00000 0.00000
149 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
150 0.00049 -0.61255 0.00000 0.00000 0.00000 0.00000
151 0.00150 -0.41789 0.00000 0.00000 0.00000 0.00000
152 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
153 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
154 -0.00837 -0.43071 0.00000 0.00000 0.00000 0.00000
155 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
156 -0.00837 -0.43071 0.00000 0.00000 0.00000 0.00000
center of mass
--------------
x = -0.03171549 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 345.104542217357 0.000000000000
0.000000000000 0.000000000000 345.104542217357
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -23.000000 -23.000000 47.000000
1 1 0 0 -2.769278 -1.384639 -1.384639 -0.000000
1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -11.796929 -88.730884 -88.730884 165.664839
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 2 0 -16.716809 -8.358405 -8.358405 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -16.716814 -8.358407 -8.358407 0.000000
Task times cpu: 606.7s wall: 619.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-161312.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 23 is plotted
max element 0.294056787732976
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-161312.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 24 is plotted
max element 0.432713232171322
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 573 573 4164 3615 497 0 0 2087
number of processes/call 8.97e+13 5.69e+13 8.81e+13 0.00e+00 0.00e+00
bytes total: 1.77e+08 5.55e+07 6.87e+07 0.00e+00 0.00e+00 1.67e+04
bytes remote: 7.28e+07 1.09e+07 4.21e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 4078368 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 53
current total bytes 0 0
maximum total bytes 110672 96764104
maximum total K-bytes 111 96765
maximum total M-bytes 1 97
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 608.0s wall: 626.1s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME