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=75129 datafilename=mo_orbital_tifany-162755.out00-417551-2022-7-18-9:0:22
argument 1 = /people/bylaska/Work/SNWC/tifany-162755-perm/tifany-162755.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-162755-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-162755-perm
######################### START NWCHEM INPUT DECK - NWJOB 783166 ########################
#
# queue_nwchem_JobId: 62d419a1380322e895cd6596
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-162755.nw
#nwchem_output tifany-162755.out00
#nwchem_done tifany-162755.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-162755-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 162755 ########################
#
# NWChemJobId: 62cf11bfb5f2cd3792090fc7
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Jul 13 11:40:58 2022
# - adding tag homolumoresubmitjob:75129:homolumoresubmitjob osmiles:Cl[Sc]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 162755
# - mformula = Cl1Sc1
# - name = /srv/arrows/Projects/Work/homolumo-75129.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} mult{2} property{mo_coefficients}
# - smiles = Cl[Sc]
# - csmiles = Cl[Sc]
# - InChI = InChI=1S/ClH.Sc/h1H;/q;+1/p-1
# - InChIKey = TXKISLDZNJFQBN-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 = 2
# - 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
#
#
#
#
#
#
#
# Sc ________________________ Cl
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=Cl1Sc1 charge=1 mult=2"
#
#vtag= homolumoresubmitjob:75129:homolumoresubmitjob osmiles:Cl[Sc]:osmiles
echo
start dft-b3lyp-162755
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym noautoz
Sc -0.988710 0.000000 0.000000
Cl 1.243992 0.000000 0.000000
end
basis "ao basis" cartesian print
Cl library 6-311++G(2d,2p)
Sc library aug-cc-pVTZ
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 2
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_Alpha_Orbital
vectors dft-b3lyp-162755.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
19
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-162755.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
20
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-162755.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
18
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-b3lyp-162755.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
19
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 162755 ########################
# queue_name: nwchem :queue_name
# label:tifany-162755.nw curdir=raspberry:/Projects/ForTifany/tifany-162755 :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
#submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-162755:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 783166 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
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 = node415.local
program = /scratch/nwchem
date = Mon Jul 18 00:15:15 2022
compiled = Thu_Jul_14_23:58:04_2022
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-4026-g569e87ce0e
ga revision = 5.8.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-162755-perm/tifany-162755.nw
prefix = dft-b3lyp-162755.
data base = /people/bylaska/Work/SNWC/tifany-162755-perm/dft-b3lyp-162755.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259196 doubles = 475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-162755-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-162755-perm
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=Cl1Sc1 charge=1 mult=2
-----------------------------------------------------------
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 Sc 21.0000 -0.99884037 0.00000000 0.00000000
2 Cl 17.0000 1.23386163 0.00000000 0.00000000
Atomic Mass
-----------
Sc 44.955920
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 84.6132972035
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
Sc -0.99884037 0.00000000 0.00000000
Cl 1.23386163 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 Sc | 4.21919 | 2.23270
------------------------------------------------------------------------------
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" -> "" (spherical)
-----
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 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
Sc (Scandium)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.71527800E+06 0.000008
1 S 4.06598400E+05 0.000063
1 S 9.25300400E+04 0.000333
1 S 2.62079200E+04 0.001404
1 S 8.54942900E+03 0.005082
1 S 3.08597500E+03 0.016269
1 S 1.20317200E+03 0.046246
1 S 4.98486900E+02 0.113722
1 S 2.16736000E+02 0.225764
1 S 9.78747600E+01 0.310670
1 S 4.52043300E+01 0.219191
1 S 2.02118700E+01 0.072159
1 S 9.57475100E+00 0.118703
1 S 4.54034600E+00 0.122053
1 S 1.99568700E+00 0.021368
1 S 9.42215000E-01 -0.000536
1 S 4.17845000E-01 0.000244
1 S 9.57610000E-02 -0.000088
1 S 5.13510000E-02 0.000079
2 S 2.71527800E+06 -0.000005
2 S 4.06598400E+05 -0.000037
2 S 9.25300400E+04 -0.000193
2 S 2.62079200E+04 -0.000815
2 S 8.54942900E+03 -0.002956
2 S 3.08597500E+03 -0.009520
2 S 1.20317200E+03 -0.027469
2 S 4.98486900E+02 -0.069915
2 S 2.16736000E+02 -0.149925
2 S 9.78747600E+01 -0.245915
2 S 4.52043300E+01 -0.240129
2 S 2.02118700E+01 0.035680
2 S 9.57475100E+00 0.491502
2 S 4.54034600E+00 0.491138
2 S 1.99568700E+00 0.091206
2 S 9.42215000E-01 -0.005357
2 S 4.17845000E-01 0.000881
2 S 9.57610000E-02 -0.000761
2 S 5.13510000E-02 0.000634
3 S 2.71527800E+06 0.000001
3 S 4.06598400E+05 0.000007
3 S 9.25300400E+04 0.000037
3 S 2.62079200E+04 0.000158
3 S 8.54942900E+03 0.000574
3 S 3.08597500E+03 0.001859
3 S 1.20317200E+03 0.005433
3 S 4.98486900E+02 0.014254
3 S 2.16736000E+02 0.032461
3 S 9.78747600E+01 0.060035
3 S 4.52043300E+01 0.069161
3 S 2.02118700E+01 -0.021131
3 S 9.57475100E+00 -0.266683
3 S 4.54034600E+00 -0.436759
3 S 1.99568700E+00 0.064982
3 S 9.42215000E-01 0.700960
3 S 4.17845000E-01 0.451556
3 S 9.57610000E-02 0.030119
3 S 5.13510000E-02 -0.013295
4 S 2.71527800E+06 -0.000000
4 S 4.06598400E+05 -0.000003
4 S 9.25300400E+04 -0.000015
4 S 2.62079200E+04 -0.000067
4 S 8.54942900E+03 -0.000231
4 S 3.08597500E+03 -0.000796
4 S 1.20317200E+03 -0.002162
4 S 4.98486900E+02 -0.006206
4 S 2.16736000E+02 -0.012619
4 S 9.78747600E+01 -0.027395
4 S 4.52043300E+01 -0.023365
4 S 2.02118700E+01 -0.005735
4 S 9.57475100E+00 0.153603
4 S 4.54034600E+00 0.144710
4 S 1.99568700E+00 0.093597
4 S 9.42215000E-01 -0.868773
4 S 4.17845000E-01 0.021146
4 S 9.57610000E-02 2.275498
4 S 5.13510000E-02 -1.190770
5 S 2.71527800E+06 -0.000000
5 S 4.06598400E+05 -0.000002
5 S 9.25300400E+04 -0.000009
5 S 2.62079200E+04 -0.000038
5 S 8.54942900E+03 -0.000138
5 S 3.08597500E+03 -0.000447
5 S 1.20317200E+03 -0.001311
5 S 4.98486900E+02 -0.003430
5 S 2.16736000E+02 -0.007848
5 S 9.78747600E+01 -0.014472
5 S 4.52043300E+01 -0.016907
5 S 2.02118700E+01 0.005396
5 S 9.57475100E+00 0.066711
5 S 4.54034600E+00 0.117836
5 S 1.99568700E+00 -0.027381
5 S 9.42215000E-01 -0.226015
5 S 4.17845000E-01 -0.307354
5 S 9.57610000E-02 0.254405
5 S 5.13510000E-02 0.598159
6 S 2.71527800E+06 -0.000001
6 S 4.06598400E+05 -0.000005
6 S 9.25300400E+04 -0.000024
6 S 2.62079200E+04 -0.000109
6 S 8.54942900E+03 -0.000360
6 S 3.08597500E+03 -0.001311
6 S 1.20317200E+03 -0.003322
6 S 4.98486900E+02 -0.010375
6 S 2.16736000E+02 -0.018922
6 S 9.78747600E+01 -0.047553
6 S 4.52043300E+01 -0.029317
6 S 2.02118700E+01 -0.030901
6 S 9.57475100E+00 0.307460
6 S 4.54034600E+00 0.180310
6 S 1.99568700E+00 0.235818
6 S 9.42215000E-01 -2.388544
6 S 4.17845000E-01 2.329407
6 S 9.57610000E-02 0.991825
6 S 5.13510000E-02 -3.507240
7 S 2.38780000E-02 1.000000
8 S 1.11000000E-02 1.000000
9 P 1.05921900E+04 0.000045
9 P 2.50753300E+03 0.000401
9 P 8.14457100E+02 0.002302
9 P 3.11519500E+02 0.010037
9 P 1.31961700E+02 0.034954
9 P 5.99871800E+01 0.097909
9 P 2.86625000E+01 0.210680
9 P 1.41085100E+01 0.330093
9 P 7.10370600E+00 0.331027
9 P 3.60920000E+00 0.157960
9 P 1.77607000E+00 0.022099
9 P 8.54760000E-01 -0.001605
9 P 4.02239000E-01 -0.001326
9 P 1.54665000E-01 -0.000280
9 P 6.49450000E-02 0.000034
10 P 1.05921900E+04 -0.000015
10 P 2.50753300E+03 -0.000131
10 P 8.14457100E+02 -0.000757
10 P 3.11519500E+02 -0.003318
10 P 1.31961700E+02 -0.011706
10 P 5.99871800E+01 -0.033604
10 P 2.86625000E+01 -0.074879
10 P 1.41085100E+01 -0.122548
10 P 7.10370600E+00 -0.130276
10 P 3.60920000E+00 0.014596
10 P 1.77607000E+00 0.309184
10 P 8.54760000E-01 0.462998
10 P 4.02239000E-01 0.304957
10 P 1.54665000E-01 0.050878
10 P 6.49450000E-02 -0.004493
11 P 1.05921900E+04 0.000009
11 P 2.50753300E+03 0.000074
11 P 8.14457100E+02 0.000479
11 P 3.11519500E+02 0.001869
11 P 1.31961700E+02 0.007424
11 P 5.99871800E+01 0.018763
11 P 2.86625000E+01 0.048717
11 P 1.41085100E+01 0.065440
11 P 7.10370600E+00 0.107948
11 P 3.60920000E+00 -0.058713
11 P 1.77607000E+00 -0.170306
11 P 8.54760000E-01 -0.754977
11 P 4.02239000E-01 0.620117
11 P 1.54665000E-01 1.167548
11 P 6.49450000E-02 -1.009531
12 P 1.05921900E+04 0.000004
12 P 2.50753300E+03 0.000039
12 P 8.14457100E+02 0.000221
12 P 3.11519500E+02 0.000984
12 P 1.31961700E+02 0.003423
12 P 5.99871800E+01 0.009993
12 P 2.86625000E+01 0.021916
12 P 1.41085100E+01 0.037008
12 P 7.10370600E+00 0.037794
12 P 3.60920000E+00 -0.004379
12 P 1.77607000E+00 -0.110164
12 P 8.54760000E-01 -0.161017
12 P 4.02239000E-01 -0.182482
12 P 1.54665000E-01 0.388611
12 P 6.49450000E-02 0.691100
13 P 1.05921900E+04 -0.000004
13 P 2.50753300E+03 -0.000032
13 P 8.14457100E+02 -0.000185
13 P 3.11519500E+02 -0.000808
13 P 1.31961700E+02 -0.002870
13 P 5.99871800E+01 -0.008207
13 P 2.86625000E+01 -0.018473
13 P 1.41085100E+01 -0.030101
13 P 7.10370600E+00 -0.032943
13 P 3.60920000E+00 0.007958
13 P 1.77607000E+00 0.087993
13 P 8.54760000E-01 0.152377
13 P 4.02239000E-01 0.097170
13 P 1.54665000E-01 -0.256938
13 P 6.49450000E-02 -0.587815
14 P 2.63590000E-02 1.000000
15 P 1.06600000E-02 1.000000
16 D 5.05138000E+01 0.004266
16 D 1.47405000E+01 0.027708
16 D 5.19500000E+00 0.100001
16 D 2.02846000E+00 0.231581
16 D 8.04086000E-01 0.346033
16 D 3.07689000E-01 0.373374
16 D 1.11392000E-01 0.264288
17 D 5.05138000E+01 0.005859
17 D 1.47405000E+01 0.037323
17 D 5.19500000E+00 0.141924
17 D 2.02846000E+00 0.306896
17 D 8.04086000E-01 0.308189
17 D 3.07689000E-01 -0.760717
17 D 1.11392000E-01 -0.204775
18 D 5.05138000E+01 -0.004389
18 D 1.47405000E+01 -0.028363
18 D 5.19500000E+00 -0.105137
18 D 2.02846000E+00 -0.234854
18 D 8.04086000E-01 -0.324609
18 D 3.07689000E-01 -0.064289
18 D 1.11392000E-01 0.601749
19 D 3.73520000E-02 1.000000
20 D 1.24400000E-02 1.000000
21 F 7.26700000E-01 1.000000
22 F 1.66500000E-01 1.000000
23 F 4.06300000E-02 1.000000
24 G 4.18700000E-01 1.000000
25 G 9.47300000E-02 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 35 7s6p2d
Sc aug-cc-pVTZ 25 93 8s7p5d3f2g
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=Cl1Sc1 charge=1 mult=2
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Cl 6-311++G(2d,2p) 15 35 7s6p2d
Sc aug-cc-pVTZ 25 93 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
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.88753460 0.00000000 0.00000000 2.223
2 2.33166039 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 = 81.255 angstrom**2
molecular volume = 55.849 angstrom**3
G(cav/disp) = 1.266 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 21.000 2.223
2 17.000 1.750
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 37
Alpha electrons : 19
Beta electrons : 18
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 128
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.
--- ---------- --------- --------- ---------
Sc 1.60 112 16.0 590
Cl 1.00 88 14.0 590
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
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1219.21936275
Renormalizing density from 38.00 to 37
Non-variational initial energy
------------------------------
Total energy = -1198.685413
1-e energy = -1795.094555
2-e energy = 511.795845
HOMO = -0.418612
LUMO = -0.332264
Time after variat. SCF: 59.9
Time prior to 1st pass: 59.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246476
Stack Space remaining (MW): 62.26 62258052
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1220.4601038682 -1.31D+03 3.76D-02 9.30D-01 67.1
3.68D-02 9.07D-01
d= 0,ls=0.5,diis 2 -1212.2528777512 8.21D+00 1.14D-02 1.19D+01 73.5
1.14D-02 1.37D+01
d= 0,ls=0.5,diis 3 -1215.1797434736 -2.93D+00 5.62D-03 8.13D+00 80.0
5.96D-03 1.05D+01
d= 0,ls=0.5,diis 4 -1216.8275829346 -1.65D+00 4.60D-03 6.50D+00 86.4
4.47D-03 8.25D+00
d= 0,ls=0.5,diis 5 -1217.9018443702 -1.07D+00 5.26D-03 4.73D+00 92.8
6.24D-03 5.81D+00
d= 0,ls=0.5,diis 6 -1219.9302475880 -2.03D+00 4.97D-03 9.29D-01 99.6
4.17D-03 9.82D-01
d= 0,ls=0.5,diis 7 -1220.4481868089 -5.18D-01 2.08D-03 5.31D-02 106.1
2.33D-03 5.19D-02
d= 0,ls=0.5,diis 8 -1220.5045636638 -5.64D-02 1.02D-03 1.00D-02 112.8
9.23D-04 7.85D-03
Resetting Diis
d= 0,ls=0.5,diis 9 -1220.5174588864 -1.29D-02 4.79D-04 3.08D-03 119.4
3.31D-04 1.81D-03
d= 0,ls=0.5,diis 10 -1220.5214135577 -3.95D-03 3.37D-04 1.09D-03 126.0
3.02D-04 5.13D-04
d= 0,ls=0.5,diis 11 -1220.5227420445 -1.33D-03 4.15D-04 4.32D-04 132.3
3.93D-04 1.53D-04
d= 0,ls=0.5,diis 12 -1220.5232234111 -4.81D-04 2.75D-04 1.92D-04 138.7
2.84D-04 5.45D-05
d= 0,ls=0.5,diis 13 -1220.5234573143 -2.34D-04 1.09D-04 1.01D-04 145.1
3.93D-05 2.02D-05
d= 0,ls=0.5,diis 14 -1220.5236027110 -1.45D-04 9.41D-05 7.05D-05 151.5
1.61D-05 6.66D-06
d= 0,ls=0.5,diis 15 -1220.5237130349 -1.10D-04 8.01D-05 6.62D-05 158.0
3.28D-05 3.73D-06
d= 0,ls=0.5,diis 16 -1220.5237946679 -8.16D-05 6.05D-05 7.05D-05 164.4
4.11D-05 7.68D-06
d= 0,ls=0.5,diis 17 -1220.5238475199 -5.29D-05 4.50D-05 7.82D-05 171.2
1.13D-05 1.69D-05
d= 0,ls=0.5,diis 18 -1220.5238965218 -4.90D-05 3.44D-05 8.56D-05 177.6
1.30D-05 2.28D-05
d= 0,ls=0.5,diis 19 -1220.5239363233 -3.98D-05 2.97D-05 9.38D-05 184.0
2.20D-06 2.81D-05
d= 0,ls=0.5,diis 20 -1220.5239764980 -4.02D-05 5.05D-05 1.01D-04 190.4
3.85D-05 3.16D-05
d= 0,ls=0.5,diis 21 -1220.5240243831 -4.79D-05 3.64D-05 1.18D-04 197.0
2.56D-05 3.98D-05
d= 0,ls=0.5,diis 22 -1220.5240472919 -2.29D-05 2.95D-05 1.37D-04 203.6
7.58D-06 6.11D-05
d= 0,ls=0.5,diis 23 -1220.5240760432 -2.88D-05 2.59D-05 1.46D-04 210.0
3.39D-06 6.78D-05
d= 0,ls=0.5,diis 24 -1220.5241039441 -2.79D-05 2.13D-05 1.52D-04 216.5
7.60D-06 7.28D-05
d= 0,ls=0.5,diis 25 -1220.5241291012 -2.52D-05 2.33D-05 1.60D-04 222.9
3.40D-06 7.60D-05
d= 0,ls=0.5,diis 26 -1220.5241569468 -2.78D-05 2.11D-05 1.68D-04 229.9
1.67D-06 7.95D-05
d= 0,ls=0.5,diis 27 -1220.5241850444 -2.81D-05 2.21D-05 1.75D-04 236.4
2.69D-05 8.32D-05
d= 0,ls=0.5,diis 28 -1220.5241838955 1.15D-06 1.21D-05 1.81D-04 242.8
8.23D-06 9.44D-05
d= 0,ls=0.5,diis 29 -1220.5241800334 3.86D-06 3.35D-05 1.85D-04 249.3
2.35D-05 9.96D-05
d= 0,ls=0.5,diis 30 -1220.5241978608 -1.78D-05 2.17D-05 1.91D-04 255.7
6.97D-06 8.91D-05
d= 0,ls=0.5,diis 31 -1220.5242170246 -1.92D-05 1.21D-05 1.94D-04 262.2
4.19D-06 8.76D-05
d= 0,ls=0.5,diis 32 -1220.5242304110 -1.34D-05 9.95D-06 2.01D-04 268.7
4.49D-06 9.66D-05
d= 0,ls=0.5,diis 33 -1220.5242403140 -9.90D-06 5.08D-05 2.03D-04 275.1
1.90D-05 9.98D-05
d= 0,ls=0.5,diis 34 -1220.5242206874 1.96D-05 2.97D-05 2.13D-04 281.6
4.52D-06 1.33D-04
d= 0,ls=0.5,diis 35 -1220.5242110726 9.61D-06 2.72D-05 2.11D-04 288.0
1.13D-05 1.31D-04
d= 0,ls=0.5,diis 36 -1220.5241961420 1.49D-05 1.81D-04 2.12D-04 294.5
1.93D-04 1.31D-04
d= 0,ls=0.5,diis 37 -1220.5243039517 -1.08D-04 1.15D-04 1.77D-04 300.9
2.17D-05 1.28D-04
d= 0,ls=0.5,diis 38 -1220.5244131293 -1.09D-04 1.01D-04 1.78D-04 307.3
1.96D-04 1.06D-04
d= 0,ls=0.5,diis 39 -1220.5243982910 1.48D-05 3.13D-05 1.86D-04 313.8
1.45D-05 8.92D-05
d= 0,ls=0.5,diis 40 -1220.5243789207 1.94D-05 2.71D-05 1.94D-04 320.2
2.03D-05 1.03D-04
d= 0,ls=0.5,diis 41 -1220.5243817633 -2.84D-06 1.38D-04 1.90D-04 326.7
4.23D-05 9.04D-05
d= 0,ls=0.5,diis 42 -1220.5244603109 -7.85D-05 1.29D-04 1.75D-04 333.4
1.10D-04 3.92D-05
d= 0,ls=0.5,diis 43 -1220.5246091870 -1.49D-04 9.58D-05 1.66D-04 339.9
3.16D-05 1.75D-05
d= 0,ls=0.5,diis 44 -1220.5247574725 -1.48D-04 1.43D-04 1.76D-04 346.4
1.25D-04 1.66D-05
d= 0,ls=0.5,diis 45 -1220.5247173272 4.01D-05 6.61D-05 2.18D-04 352.8
1.89D-05 1.17D-04
d= 0,ls=0.5,diis 46 -1220.5246966571 2.07D-05 3.22D-05 2.30D-04 359.2
4.52D-06 1.45D-04
d= 0,ls=0.5,diis 47 -1220.5246937370 2.92D-06 9.27D-05 2.26D-04 365.7
5.03D-05 1.32D-04
d= 0,ls=0.5,diis 48 -1220.5246938719 -1.35D-07 7.53D-05 2.42D-04 372.1
1.76D-05 1.79D-04
d= 0,ls=0.5,diis 49 -1220.5247223537 -2.85D-05 7.53D-05 2.38D-04 378.6
2.59D-05 1.64D-04
d= 0,ls=0.5,diis 50 -1220.5247969032 -7.45D-05 1.09D-04 2.26D-04 385.0
3.15D-05 1.18D-04
d= 0,ls=0.5,diis 51 -1220.5247950461 1.86D-06 1.18D-04 2.51D-04 391.4
1.13D-04 1.80D-04
d= 0,ls=0.5,diis 52 -1220.5249283124 -1.33D-04 1.30D-04 2.42D-04 397.9
7.55D-05 1.38D-04
d= 0,ls=0.5,diis 53 -1220.5251228998 -1.95D-04 1.97D-04 2.36D-04 404.3
6.76D-05 8.62D-05
d= 0,ls=0.5,diis 54 -1220.5254157216 -2.93D-04 2.58D-04 2.39D-04 410.7
2.83D-04 1.57D-05
d= 0,ls=0.5,diis 55 -1220.5253868311 2.89D-05 2.26D-04 3.48D-04 417.2
7.98D-05 1.11D-04
d= 0,ls=0.5,diis 56 -1220.5255427629 -1.56D-04 1.90D-04 3.85D-04 423.6
1.46D-05 1.18D-04
d= 0,ls=0.5,diis 57 -1220.5256834884 -1.41D-04 1.09D-04 4.19D-04 430.0
5.13D-05 1.30D-04
d= 0,ls=0.5,diis 58 -1220.5256944008 -1.09D-05 8.44D-05 4.76D-04 436.5
4.34D-05 1.93D-04
d= 0,ls=0.5,diis 59 -1220.5257334161 -3.90D-05 1.01D-04 4.90D-04 442.9
3.18D-05 2.20D-04
d= 0,ls=0.5,diis 60 -1220.5257809508 -4.75D-05 1.15D-04 5.19D-04 449.3
1.12D-05 2.81D-04
d= 0,ls=0.5,diis 61 -1220.5258789192 -9.80D-05 2.35D-04 5.84D-04 455.8
1.53D-04 3.15D-04
d= 0,ls=0.5,diis 62 -1220.5263176359 -4.39D-04 3.31D-04 7.13D-04 462.3
2.60D-05 3.37D-04
d= 0,ls=0.5,diis 63 -1220.5272840386 -9.66D-04 5.28D-04 1.20D-03 468.7
1.84D-04 4.14D-04
d= 0,ls=0.5,diis 64 -1220.5301922443 -2.91D-03 8.27D-04 2.48D-03 475.1
3.55D-05 3.97D-04
d= 0,ls=0.5,diis 65 -1220.5376472925 -7.46D-03 1.28D-03 6.01D-03 481.6
2.42D-05 8.07D-04
d= 0,ls=0.5,diis 66 -1220.5550134683 -1.74D-02 1.80D-03 1.35D-02 488.0
1.26D-04 3.03D-03
d= 0,ls=0.5,diis 67 -1220.5843342281 -2.93D-02 2.05D-03 2.59D-02 494.4
5.10D-05 1.32D-02
d= 0,ls=0.5,diis 68 -1220.6119107102 -2.76D-02 1.89D-03 4.97D-02 500.8
1.92D-05 4.06D-02
d= 0,ls=0.5,diis 69 -1220.6243967771 -1.25D-02 1.52D-03 8.80D-02 507.4
7.04D-06 7.96D-02
d= 0,ls=0.5,diis 70 -1220.6254286086 -1.03D-03 1.13D-03 1.26D-01 513.8
1.42D-05 1.15D-01
d= 0,ls=0.5,diis 71 -1220.6223348635 3.09D-03 8.17D-04 1.53D-01 520.2
9.39D-06 1.40D-01
d= 0,ls=0.5,diis 72 -1220.6202438875 2.09D-03 5.82D-04 1.68D-01 526.6
3.20D-05 1.53D-01
d= 0,ls=0.5,diis 73 -1220.6198328311 4.11D-04 4.13D-04 1.74D-01 533.1
4.73D-05 1.59D-01
d= 0,ls=0.5,diis 74 -1220.6190499425 7.83D-04 2.91D-04 1.78D-01 539.6
6.59D-05 1.63D-01
d= 0,ls=0.5,diis 75 -1220.6200762192 -1.03D-03 3.29D-04 1.77D-01 546.1
2.79D-04 1.63D-01
d= 0,ls=0.5,diis 76 -1220.6286608354 -8.58D-03 1.53D-04 1.63D-01 552.5
5.02D-05 1.50D-01
d= 0,ls=0.5,diis 77 -1220.6320743649 -3.41D-03 5.73D-04 1.59D-01 558.9
5.45D-04 1.46D-01
d= 0,ls=0.5,diis 78 -1220.6565872309 -2.45D-02 1.54D-03 1.20D-01 565.3
1.38D-03 1.09D-01
d= 0,ls=0.5,diis 79 -1220.6963559440 -3.98D-02 9.30D-04 5.70D-02 571.8
8.49D-04 5.28D-02
d= 0,ls=0.5,diis 80 -1220.7222767011 -2.59D-02 6.89D-04 2.15D-02 578.2
6.64D-04 2.00D-02
d= 0,ls=0.5,diis 81 -1220.7355263572 -1.32D-02 3.20D-04 5.73D-03 584.7
2.86D-04 5.33D-03
d= 0,ls=0.5,diis 82 -1220.7390287444 -3.50D-03 2.10D-04 2.45D-03 591.1
1.97D-04 2.31D-03
d= 0,ls=0.5,diis 83 -1220.7405841328 -1.56D-03 1.37D-04 1.02D-03 597.6
1.27D-04 9.43D-04
d= 0,ls=0.5,diis 84 -1220.7412401763 -6.56D-04 8.87D-05 4.63D-04 604.0
8.03D-05 4.12D-04
d= 0,ls=0.5,diis 85 -1220.7415241646 -2.84D-04 6.32D-05 2.26D-04 610.5
5.54D-05 1.93D-04
d= 0,ls=0.5,diis 86 -1220.7416650695 -1.41D-04 4.81D-05 1.07D-04 616.9
3.58D-05 8.67D-05
d= 0,ls=0.5,diis 87 -1220.7417355325 -7.05D-05 3.67D-05 4.90D-05 624.5
2.29D-05 3.75D-05
d= 0,ls=0.5,diis 88 -1220.7417710150 -3.55D-05 3.14D-05 2.33D-05 630.9
1.78D-05 1.63D-05
d= 0,ls=0.5,diis 89 -1220.7417904014 -1.94D-05 2.68D-05 1.24D-05 637.4
1.31D-05 7.53D-06
d= 0,ls=0.5,diis 90 -1220.7418026902 -1.23D-05 2.73D-05 7.18D-06 645.0
1.62D-05 3.60D-06
d= 0,ls=0.5,diis 91 -1220.7418119720 -9.28D-06 2.30D-05 4.90D-06 651.5
4.66D-06 1.99D-06
d= 0,ls=0.5,diis 92 -1220.7418188489 -6.88D-06 3.85D-05 3.52D-06 657.9
3.72D-05 1.02D-06
d= 0,ls=0.5,diis 93 -1220.7418271154 -8.27D-06 3.62D-05 3.35D-06 664.4
2.28D-05 1.29D-06
d= 0,ls=0.5,diis 94 -1220.7418352546 -8.14D-06 3.62D-05 3.17D-06 670.8
1.59D-05 1.56D-06
d= 0,ls=0.5,diis 95 -1220.7418429102 -7.66D-06 3.49D-05 2.96D-06 708.1
1.12D-05 1.66D-06
d= 0,ls=0.5,diis 96 -1220.7418499120 -7.00D-06 4.02D-05 2.66D-06 714.5
2.16D-05 1.56D-06
d= 0,ls=0.5,diis 97 -1220.7418569984 -7.09D-06 3.35D-05 2.88D-06 720.9
2.33D-06 2.35D-06
d= 0,ls=0.5,diis 98 -1220.7418630612 -6.06D-06 6.05D-05 2.32D-06 727.3
5.26D-05 1.59D-06
d= 0,ls=0.5,diis 99 -1220.7418705823 -7.52D-06 6.78D-05 4.37D-06 735.0
4.05D-05 6.14D-06
d= 0,ls=0.5,diis 100 -1220.7418786366 -8.05D-06 5.19D-05 6.33D-06 741.5
2.99D-06 1.05D-05
d= 0,ls=0.5,diis 101 -1220.7418864681 -7.83D-06 5.27D-05 4.81D-06 747.9
1.74D-05 7.34D-06
d= 0,ls=0.5,diis 102 -1220.7418930221 -6.55D-06 5.65D-05 4.71D-06 754.3
2.40D-05 7.41D-06
d= 0,ls=0.5,diis 103 -1220.7418989840 -5.96D-06 5.62D-05 5.14D-06 760.8
1.73D-05 8.74D-06
d= 0,ls=0.5,diis 104 -1220.7419044988 -5.51D-06 4.73D-05 5.18D-06 767.3
3.76D-06 9.27D-06
d= 0,ls=0.5,diis 105 -1220.7419095655 -5.07D-06 4.88D-05 3.99D-06 773.7
1.59D-05 6.92D-06
d= 0,ls=0.5,diis 106 -1220.7419135393 -3.97D-06 5.57D-05 4.06D-06 780.1
2.71D-05 7.29D-06
d= 0,ls=0.5,diis 107 -1220.7419168931 -3.35D-06 4.75D-05 4.97D-06 786.5
4.95D-06 9.57D-06
d= 0,ls=0.5,diis 108 -1220.7419203552 -3.46D-06 4.05D-05 4.05D-06 793.0
1.48D-06 7.90D-06
d= 0,ls=0.5,diis 109 -1220.7419232074 -2.85D-06 3.54D-05 3.02D-06 799.4
1.97D-06 5.83D-06
d= 0,ls=0.5,diis 110 -1220.7419253687 -2.16D-06 3.06D-05 2.33D-06 805.9
2.58D-06 4.45D-06
d= 0,ls=0.5,diis 111 -1220.7419270877 -1.72D-06 2.80D-05 1.79D-06 812.5
3.80D-06 3.31D-06
d= 0,ls=0.5,diis 112 -1220.7419283760 -1.29D-06 2.07D-05 1.49D-06 820.1
1.16D-05 2.76D-06
d= 0,ls=0.5,diis 113 -1220.7419296042 -1.23D-06 1.58D-05 6.78D-07 826.6
1.10D-06 1.03D-06
d= 0,ls=0.5,diis 114 -1220.7419303699 -7.66D-07 1.26D-05 4.54D-07 833.1
4.71D-06 6.02D-07
d= 0,ls=0.5,diis 115 -1220.7419309220 -5.52D-07 9.17D-06 2.57D-07 839.5
3.42D-06 2.52D-07
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62245636
Stack Space remaining (MW): 62.26 62258052
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -1220.8795746384 -1.38D-01 8.71D-04 5.59D-03 857.0
8.41D-04 4.96D-03
d= 0,ls=0.5,diis 2 -1220.8866973706 -7.12D-03 9.47D-04 1.76D-03 868.0
9.51D-04 1.47D-03
d= 0,ls=0.5,diis 3 -1220.8884617209 -1.76D-03 6.77D-04 4.02D-04 880.4
7.02D-04 3.08D-04
d= 0,ls=0.5,diis 4 -1220.8890237760 -5.62D-04 2.44D-04 1.48D-04 891.5
2.42D-04 1.10D-04
d= 0,ls=0.5,diis 5 -1220.8892421974 -2.18D-04 1.46D-04 6.17D-05 902.5
1.45D-04 4.59D-05
d= 0,ls=0.5,diis 6 -1220.8893311071 -8.89D-05 7.62D-05 2.32D-05 913.6
7.41D-05 1.66D-05
d= 0,ls=0.5,diis 7 -1220.8893651258 -3.40D-05 4.28D-05 9.39D-06 924.7
4.00D-05 6.55D-06
d= 0,ls=0.5,diis 8 -1220.8893779576 -1.28D-05 2.45D-05 4.12D-06 935.7
2.18D-05 2.80D-06
d= 0,ls=0.5,diis 9 -1220.8893832288 -5.27D-06 1.38D-05 1.69D-06 946.7
1.17D-05 1.11D-06
d= 0,ls=0.5,diis 10 -1220.8893853500 -2.12D-06 8.59D-06 7.51D-07 957.8
6.22D-06 4.72D-07
d= 0,ls=0.5,diis 11 -1220.8893862578 -9.08D-07 5.69D-06 3.43D-07 968.8
3.69D-06 2.05D-07
Total DFT energy = -1220.889386676464
One electron energy = -1830.835589545772
Coulomb energy = 599.836675604686
Exchange-Corr. energy = -67.195757988251
Nuclear repulsion energy = 84.613297203519
COSMO energy = -7.308011950647
Numeric. integr. density = 37.000000032099
Total iterative time = 919.7s
COSMO solvation results
-----------------------
gas phase energy = -1220.741931304197
sol phase energy = -1220.889386676464
(electrostatic) solvation energy = 0.147455372267 ( 92.53 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.617339D+02
MO Center= -1.0D+00, 1.4D-10, 5.5D-11, r^2= 2.0D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.971497 1 Sc s 2 -0.237305 1 Sc s
Vector 2 Occ=1.000000D+00 E=-1.015322D+02
MO Center= 1.2D+00, 1.0D-10, 3.6D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.654070 2 Cl s 94 0.411610 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.763091D+01
MO Center= -1.0D+00, 2.6D-07, 1.0D-07, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.965412 1 Sc s 1 0.235376 1 Sc s
5 -0.078347 1 Sc s 21 0.062178 1 Sc px
18 0.054844 1 Sc px 6 -0.042109 1 Sc s
4 0.031217 1 Sc s 115 0.026090 2 Cl s
Vector 4 Occ=1.000000D+00 E=-1.456011D+01
MO Center= -1.0D+00, -3.3D-08, -1.3D-08, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.999719 1 Sc px 21 0.131162 1 Sc px
18 0.128420 1 Sc px
Vector 5 Occ=1.000000D+00 E=-1.455198D+01
MO Center= -1.0D+00, -1.0D-07, -1.5D-07, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.799257 1 Sc pz 10 0.600599 1 Sc py
23 0.088443 1 Sc pz 20 0.087195 1 Sc pz
22 0.066460 1 Sc py 19 0.065522 1 Sc py
Vector 6 Occ=1.000000D+00 E=-1.455186D+01
MO Center= -1.0D+00, -8.4D-08, 8.1D-08, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.799257 1 Sc py 11 -0.600604 1 Sc pz
22 0.088377 1 Sc py 19 0.087132 1 Sc py
23 -0.066412 1 Sc pz 20 -0.065475 1 Sc pz
Vector 7 Occ=1.000000D+00 E=-9.449579D+00
MO Center= 1.2D+00, 1.7D-08, 3.8D-09, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.609910 2 Cl s 96 0.497675 2 Cl s
95 -0.326944 2 Cl s 94 -0.121784 2 Cl s
98 0.062250 2 Cl s 99 -0.038781 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.208192D+00
MO Center= 1.2D+00, -1.6D-07, -6.0D-08, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.233670 2 Cl px 103 0.333571 2 Cl px
106 0.052469 2 Cl px
Vector 9 Occ=1.000000D+00 E=-7.207000D+00
MO Center= 1.2D+00, 7.6D-08, 1.0D-07, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.984277 2 Cl pz 101 0.743776 2 Cl py
105 0.266090 2 Cl pz 104 0.201073 2 Cl py
108 0.042003 2 Cl pz 107 0.031740 2 Cl py
Vector 10 Occ=1.000000D+00 E=-7.206995D+00
MO Center= 1.2D+00, 6.0D-08, -4.7D-08, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.984277 2 Cl py 102 -0.743776 2 Cl pz
104 0.266090 2 Cl py 105 -0.201073 2 Cl pz
107 0.042002 2 Cl py 108 -0.031739 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-2.128427D+00
MO Center= -1.0D+00, -9.0D-08, 1.7D-08, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.981613 1 Sc s 21 0.076647 1 Sc px
18 0.074215 1 Sc px 5 -0.043352 1 Sc s
Vector 12 Occ=1.000000D+00 E=-1.328125D+00
MO Center= -9.8D-01, 1.9D-06, 7.6D-07, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.980499 1 Sc px 21 0.457179 1 Sc px
18 0.414121 1 Sc px 115 0.094633 2 Cl s
5 -0.080129 1 Sc s 7 -0.040172 1 Sc s
3 -0.036559 1 Sc s 98 0.031449 2 Cl s
99 0.030639 2 Cl s
Vector 13 Occ=1.000000D+00 E=-1.324009D+00
MO Center= -1.0D+00, -1.5D-06, -1.9D-06, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.797501 1 Sc pz 13 0.599909 1 Sc py
23 0.234406 1 Sc pz 20 0.225936 1 Sc pz
22 0.176334 1 Sc py 19 0.169965 1 Sc py
Vector 14 Occ=1.000000D+00 E=-1.323742D+00
MO Center= -1.0D+00, -1.2D-06, 9.2D-07, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.797496 1 Sc py 14 -0.599908 1 Sc pz
22 0.234826 1 Sc py 19 0.226471 1 Sc py
23 -0.176643 1 Sc pz 20 -0.170359 1 Sc pz
Vector 15 Occ=1.000000D+00 E=-8.009713D-01
MO Center= 1.1D+00, 8.9D-06, 3.3D-06, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.613209 2 Cl s 99 0.611356 2 Cl s
97 -0.408141 2 Cl s 96 -0.221969 2 Cl s
12 -0.144018 1 Sc px 95 0.109156 2 Cl s
3 -0.089411 1 Sc s 115 0.062848 2 Cl s
5 -0.060719 1 Sc s 112 -0.052623 2 Cl px
Vector 16 Occ=1.000000D+00 E=-3.672868D-01
MO Center= 1.1D+00, 8.6D-06, 3.2D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.510275 2 Cl px 100 -0.332466 2 Cl px
112 0.299090 2 Cl px 106 0.248798 2 Cl px
34 -0.222780 1 Sc d 2 99 0.162157 2 Cl s
32 0.128478 1 Sc d 0 12 0.114800 1 Sc px
3 0.102748 1 Sc s 18 -0.085767 1 Sc px
Vector 17 Occ=1.000000D+00 E=-3.398908D-01
MO Center= 1.1D+00, -5.5D-06, -1.6D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.427673 2 Cl pz 110 0.322040 2 Cl py
114 0.277612 2 Cl pz 102 -0.266776 2 Cl pz
113 0.209043 2 Cl py 101 -0.200884 2 Cl py
108 0.198370 2 Cl pz 107 0.149374 2 Cl py
33 -0.125578 1 Sc d 1 30 0.094560 1 Sc d -2
Vector 18 Occ=1.000000D+00 E=-3.398632D-01
MO Center= 1.1D+00, -3.5D-06, 1.3D-05, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.427703 2 Cl py 111 -0.322062 2 Cl pz
113 0.277667 2 Cl py 101 -0.266792 2 Cl py
114 -0.209084 2 Cl pz 102 0.200896 2 Cl pz
107 0.198384 2 Cl py 108 -0.149384 2 Cl pz
30 0.125312 1 Sc d -2 33 0.094361 1 Sc d 1
Vector 19 Occ=1.000000D+00 E=-1.929600D-01
MO Center= -9.9D-01, 2.2D-04, 7.4D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.939123 1 Sc d -1 32 0.230452 1 Sc d 0
34 0.143394 1 Sc d 2 41 -0.071969 1 Sc d -1
Vector 20 Occ=0.000000D+00 E=-9.431244D-02
MO Center= -9.4D-01, 3.7D-04, 1.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.516548 1 Sc d 2 5 -0.304207 1 Sc s
7 -0.301184 1 Sc s 32 -0.302139 1 Sc d 0
4 -0.169517 1 Sc s 21 0.167228 1 Sc px
18 0.140399 1 Sc px 99 0.109094 2 Cl s
3 0.105861 1 Sc s 6 0.059351 1 Sc s
Vector 21 Occ=0.000000D+00 E=-6.955886D-02
MO Center= -9.2D-01, -5.5D-04, -3.6D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.792963 1 Sc d 1 30 -0.595300 1 Sc d -2
23 0.153369 1 Sc pz 20 0.139424 1 Sc pz
114 0.137410 2 Cl pz 22 0.115158 1 Sc py
111 0.109578 2 Cl pz 19 0.104685 1 Sc py
113 0.103155 2 Cl py 118 0.095933 2 Cl pz
Vector 22 Occ=0.000000D+00 E=-6.912838D-02
MO Center= -9.2D-01, -5.5D-04, -5.2D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.792951 1 Sc d -2 33 0.595313 1 Sc d 1
22 -0.152249 1 Sc py 19 -0.138978 1 Sc py
113 -0.137234 2 Cl py 23 0.114266 1 Sc pz
110 -0.109304 2 Cl py 20 0.104308 1 Sc pz
114 0.103032 2 Cl pz 117 -0.096163 2 Cl py
Vector 23 Occ=0.000000D+00 E=-5.561271D-02
MO Center= -9.8D-01, 4.6D-04, 1.9D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.809584 1 Sc d 0 34 0.467338 1 Sc d 2
31 -0.270228 1 Sc d -1 47 0.066930 1 Sc d 0
49 0.038608 1 Sc d 2
Vector 24 Occ=0.000000D+00 E=-4.121845D-02
MO Center= -1.7D+00, 6.5D-04, 2.2D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.541294 1 Sc d 2 18 -0.487420 1 Sc px
5 0.425006 1 Sc s 7 0.319673 1 Sc s
21 -0.312047 1 Sc px 32 -0.312893 1 Sc d 0
115 -0.242544 2 Cl s 112 0.196304 2 Cl px
116 0.171421 2 Cl px 8 0.143357 1 Sc s
Vector 25 Occ=0.000000D+00 E= 1.993829D-03
MO Center= 2.2D+00, -2.8D-02, 8.3D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.712441 1 Sc s 115 -1.411729 2 Cl s
8 -1.351705 1 Sc s 21 -1.056080 1 Sc px
27 -0.876163 1 Sc px 18 -0.855163 1 Sc px
24 0.609464 1 Sc px 5 0.315610 1 Sc s
49 0.263620 1 Sc d 2 99 0.207241 2 Cl s
Vector 26 Occ=0.000000D+00 E= 2.125588D-03
MO Center= -9.5D-01, 2.3D-02, -1.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.618547 1 Sc py 22 -0.483186 1 Sc py
29 -0.458974 1 Sc pz 23 0.358287 1 Sc pz
19 -0.199732 1 Sc py 20 0.148039 1 Sc pz
113 -0.094468 2 Cl py 110 -0.093278 2 Cl py
30 0.089564 1 Sc d -2 114 0.070083 2 Cl pz
Vector 27 Occ=0.000000D+00 E= 2.497111D-03
MO Center= -9.3D-01, 7.2D-03, 9.9D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.627787 1 Sc pz 23 -0.485706 1 Sc pz
28 0.465731 1 Sc py 22 -0.360846 1 Sc py
20 -0.204755 1 Sc pz 19 -0.152310 1 Sc py
114 -0.094010 2 Cl pz 111 -0.092869 2 Cl pz
33 -0.087643 1 Sc d 1 113 -0.069769 2 Cl py
Vector 28 Occ=0.000000D+00 E= 1.624536D-02
MO Center= -3.8D+00, 1.8D-04, 2.0D-05, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.957794 1 Sc s 7 1.925285 1 Sc s
21 -1.016254 1 Sc px 18 -0.903426 1 Sc px
27 0.867882 1 Sc px 5 -0.544272 1 Sc s
24 -0.543452 1 Sc px 4 0.348722 1 Sc s
3 -0.288873 1 Sc s 6 -0.212326 1 Sc s
Vector 29 Occ=0.000000D+00 E= 2.723691D-02
MO Center= 7.9D-01, -2.9D-03, 2.6D-03, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.736331 1 Sc d -2 25 -0.620143 1 Sc py
28 0.541014 1 Sc py 53 0.537794 1 Sc d 1
26 0.453027 1 Sc pz 29 -0.395316 1 Sc pz
19 -0.280664 1 Sc py 117 0.275580 2 Cl py
45 -0.237590 1 Sc d -2 20 0.205005 1 Sc pz
Vector 30 Occ=0.000000D+00 E= 2.740285D-02
MO Center= 7.4D-01, -4.3D-03, -5.7D-03, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.743355 1 Sc d 1 26 0.604314 1 Sc pz
50 -0.542988 1 Sc d -2 29 -0.521634 1 Sc pz
25 0.441422 1 Sc py 28 -0.380944 1 Sc py
118 -0.271442 2 Cl pz 20 0.265621 1 Sc pz
48 -0.237985 1 Sc d 1 117 -0.198342 2 Cl py
Vector 31 Occ=0.000000D+00 E= 2.829104D-02
MO Center= -9.3D-01, 6.8D-03, 2.8D-03, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.010056 1 Sc d -1 52 0.237237 1 Sc d 0
54 0.160808 1 Sc d 2 46 -0.096165 1 Sc d -1
41 0.062956 1 Sc d -1 70 0.032716 1 Sc f -2
21 0.027266 1 Sc px 18 0.025476 1 Sc px
Vector 32 Occ=0.000000D+00 E= 3.065179D-02
MO Center= -2.2D+00, 3.8D-04, 3.7D-04, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.937661 1 Sc d 2 18 0.751234 1 Sc px
21 0.747157 1 Sc px 52 -0.548767 1 Sc d 0
24 0.465292 1 Sc px 27 -0.325558 1 Sc px
115 -0.252180 2 Cl s 8 0.105640 1 Sc s
99 -0.101131 2 Cl s 116 -0.086343 2 Cl px
Vector 33 Occ=0.000000D+00 E= 3.111206D-02
MO Center= -9.2D-01, -6.2D-04, -2.8D-04, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.896374 1 Sc d 0 54 0.518303 1 Sc d 2
51 -0.292864 1 Sc d -1 47 -0.124865 1 Sc d 0
49 -0.072319 1 Sc d 2 32 -0.053561 1 Sc d 0
42 0.050130 1 Sc d 0 46 0.040679 1 Sc d -1
34 -0.030914 1 Sc d 2 73 -0.029610 1 Sc f 1
Vector 34 Occ=0.000000D+00 E= 3.386206D-02
MO Center= -2.8D+00, -8.8D-04, 1.4D-03, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.228120 1 Sc py 19 1.057362 1 Sc py
28 -1.030540 1 Sc py 22 0.940901 1 Sc py
26 -0.905917 1 Sc pz 20 -0.780116 1 Sc pz
29 0.760188 1 Sc pz 23 -0.694258 1 Sc pz
50 0.452286 1 Sc d -2 117 -0.348869 2 Cl py
Vector 35 Occ=0.000000D+00 E= 3.412609D-02
MO Center= -2.8D+00, -1.1D-03, -2.0D-03, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.243252 1 Sc pz 20 1.073576 1 Sc pz
29 -1.036952 1 Sc pz 23 0.956348 1 Sc pz
25 0.917079 1 Sc py 19 0.791503 1 Sc py
28 -0.764878 1 Sc py 22 0.704938 1 Sc py
53 -0.441663 1 Sc d 1 118 -0.354955 2 Cl pz
Vector 36 Occ=0.000000D+00 E= 4.743800D-02
MO Center= 2.3D+00, 6.1D-04, 2.1D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.095814 1 Sc s 115 -5.977722 2 Cl s
24 4.494527 1 Sc px 21 -3.535992 1 Sc px
18 -2.492762 1 Sc px 8 -2.029959 1 Sc s
27 -1.658564 1 Sc px 49 1.420754 1 Sc d 2
116 0.854159 2 Cl px 47 -0.820466 1 Sc d 0
Vector 37 Occ=0.000000D+00 E= 1.023764D-01
MO Center= -7.7D-01, -9.0D-04, -4.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.875681 1 Sc s 21 -2.321983 1 Sc px
18 -1.806974 1 Sc px 5 -1.750279 1 Sc s
115 -1.057451 2 Cl s 46 -1.049614 1 Sc d -1
8 -1.035362 1 Sc s 3 -0.694774 1 Sc s
51 0.593132 1 Sc d -1 4 0.401508 1 Sc s
Vector 38 Occ=0.000000D+00 E= 1.025543D-01
MO Center= -2.3D+00, 5.8D-04, 4.9D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.849530 1 Sc s 21 -4.791245 1 Sc px
18 -3.738019 1 Sc px 5 -3.489995 1 Sc s
115 -2.208051 2 Cl s 8 -2.101661 1 Sc s
3 -1.383020 1 Sc s 4 0.802669 1 Sc s
6 -0.704513 1 Sc s 49 0.567641 1 Sc d 2
Vector 39 Occ=0.000000D+00 E= 1.071342D-01
MO Center= 1.1D+00, 6.8D-04, -6.3D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.064454 1 Sc py 19 2.300632 1 Sc py
23 -2.299678 1 Sc pz 20 -1.726547 1 Sc pz
25 0.787194 1 Sc py 117 0.741025 2 Cl py
26 -0.590752 1 Sc pz 118 -0.555993 2 Cl pz
45 0.549814 1 Sc d -2 50 -0.497582 1 Sc d -2
Vector 40 Occ=0.000000D+00 E= 1.072154D-01
MO Center= 1.1D+00, 9.3D-04, 1.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.049731 1 Sc pz 20 2.288565 1 Sc pz
22 2.288977 1 Sc py 19 1.717695 1 Sc py
26 0.775244 1 Sc pz 118 0.750273 2 Cl pz
25 0.581866 1 Sc py 117 0.563008 2 Cl py
48 -0.545727 1 Sc d 1 53 0.498025 1 Sc d 1
Vector 41 Occ=0.000000D+00 E= 1.109893D-01
MO Center= -2.7D-02, 4.0D-05, 4.6D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.943944 1 Sc d 0 49 0.546155 1 Sc d 2
52 -0.509188 1 Sc d 0 73 -0.388784 1 Sc f 1
32 -0.304024 1 Sc d 0 46 -0.303924 1 Sc d -1
75 -0.301479 1 Sc f 3 54 -0.296299 1 Sc d 2
34 -0.176824 1 Sc d 2 51 0.164180 1 Sc d -1
Vector 42 Occ=0.000000D+00 E= 1.129499D-01
MO Center= 1.3D+00, 1.3D-04, 2.6D-05, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.270481 1 Sc px 18 3.682955 1 Sc px
116 -2.553161 2 Cl px 5 -2.127455 1 Sc s
3 -1.029268 1 Sc s 112 0.813191 2 Cl px
24 0.737612 1 Sc px 54 0.640761 1 Sc d 2
8 0.585531 1 Sc s 115 0.479557 2 Cl s
Vector 43 Occ=0.000000D+00 E= 1.265147D-01
MO Center= -1.1D+00, 1.5D-04, 4.6D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.563515 2 Cl s 24 -2.514072 1 Sc px
49 -2.053996 1 Sc d 2 7 -1.995732 1 Sc s
47 1.185124 1 Sc d 0 21 1.038539 1 Sc px
18 1.009359 1 Sc px 116 0.867255 2 Cl px
54 0.314553 1 Sc d 2 5 -0.308757 1 Sc s
Vector 44 Occ=0.000000D+00 E= 1.295700D-01
MO Center= -2.4D+00, 1.1D-02, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.668900 1 Sc py 19 3.625602 1 Sc py
23 -3.138342 1 Sc pz 20 -2.436692 1 Sc pz
45 -1.107560 1 Sc d -2 25 0.993642 1 Sc py
48 -0.742166 1 Sc d 1 26 -0.669751 1 Sc pz
117 0.539911 2 Cl py 28 -0.505847 1 Sc py
Vector 45 Occ=0.000000D+00 E= 1.300393D-01
MO Center= -2.4D+00, 2.6D-02, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.694693 1 Sc pz 20 3.646443 1 Sc pz
22 3.146795 1 Sc py 19 2.444386 1 Sc py
48 1.114411 1 Sc d 1 26 0.989331 1 Sc pz
45 -0.749419 1 Sc d -2 25 0.660654 1 Sc py
118 0.551884 2 Cl pz 29 -0.505320 1 Sc pz
Vector 46 Occ=0.000000D+00 E= 1.312045D-01
MO Center= -1.6D+00, -4.0D-02, -2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.867036 1 Sc f -2 46 -0.534141 1 Sc d -1
51 0.254585 1 Sc d -1 73 -0.186328 1 Sc f 1
47 -0.158453 1 Sc d 0 75 -0.154231 1 Sc f 3
23 0.134713 1 Sc pz 31 0.124995 1 Sc d -1
20 0.104553 1 Sc pz 115 -0.094678 2 Cl s
Vector 47 Occ=0.000000D+00 E= 1.369646D-01
MO Center= 1.5D-01, 5.9D-04, -3.6D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.759618 1 Sc py 25 2.447476 1 Sc py
117 -2.390117 2 Cl py 23 -2.093262 1 Sc pz
19 2.010460 1 Sc py 26 -1.860902 1 Sc pz
118 1.819574 2 Cl pz 20 -1.524712 1 Sc pz
45 1.204163 1 Sc d -2 48 0.918099 1 Sc d 1
Vector 48 Occ=0.000000D+00 E= 1.371944D-01
MO Center= 1.6D-01, 8.6D-04, 5.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.749303 1 Sc pz 26 2.455708 1 Sc pz
118 -2.404257 2 Cl pz 22 2.099437 1 Sc py
20 2.002122 1 Sc pz 25 1.870496 1 Sc py
117 -1.828902 2 Cl py 19 1.529136 1 Sc py
48 -1.217436 1 Sc d 1 45 0.924683 1 Sc d -2
Vector 49 Occ=0.000000D+00 E= 1.407835D-01
MO Center= -1.8D+00, 4.8D-03, 1.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.643874 1 Sc d 0 73 0.630367 1 Sc f 1
75 0.488786 1 Sc f 3 49 0.373596 1 Sc d 2
52 -0.297519 1 Sc d 0 70 0.222149 1 Sc f -2
46 -0.207451 1 Sc d -1 32 -0.189378 1 Sc d 0
54 -0.172374 1 Sc d 2 34 -0.109756 1 Sc d 2
Vector 50 Occ=0.000000D+00 E= 1.457314D-01
MO Center= -9.6D-01, -1.9D-03, 1.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.922263 1 Sc f -1 74 -0.282496 1 Sc f 2
72 -0.241343 1 Sc f 0 118 0.232388 2 Cl pz
117 0.188486 2 Cl py 69 0.175916 1 Sc f -3
26 -0.167118 1 Sc pz 25 -0.132607 1 Sc py
48 0.100281 1 Sc d 1 45 -0.084508 1 Sc d -2
Vector 51 Occ=0.000000D+00 E= 1.461285D-01
MO Center= -9.5D-01, -1.8D-03, -2.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.699365 1 Sc f 0 74 0.626294 1 Sc f 2
71 0.373797 1 Sc f -1 117 0.281383 2 Cl py
118 -0.214400 2 Cl pz 25 -0.211425 1 Sc py
26 0.157422 1 Sc pz 45 -0.123861 1 Sc d -2
48 -0.096259 1 Sc d 1 28 0.038660 1 Sc py
Vector 52 Occ=0.000000D+00 E= 1.538508D-01
MO Center= -3.8D-01, 1.6D-05, -3.4D-05, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 13.980132 2 Cl s 7 -9.528567 1 Sc s
24 -8.155233 1 Sc px 21 4.503810 1 Sc px
49 -3.451293 1 Sc d 2 18 3.021034 1 Sc px
47 1.992545 1 Sc d 0 5 -1.661347 1 Sc s
75 1.565181 1 Sc f 3 8 1.260822 1 Sc s
Vector 53 Occ=0.000000D+00 E= 1.808193D-01
MO Center= -7.8D-01, -9.8D-05, -5.9D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.237149 2 Cl py 22 3.653375 1 Sc py
118 -3.320872 2 Cl pz 19 2.883070 1 Sc py
23 -2.860443 1 Sc pz 45 -2.591214 1 Sc d -2
25 -2.300105 1 Sc py 20 -2.257459 1 Sc pz
48 -2.030249 1 Sc d 1 26 1.803698 1 Sc pz
Vector 54 Occ=0.000000D+00 E= 1.811324D-01
MO Center= -8.0D-01, -6.4D-05, 1.5D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.228979 2 Cl pz 23 3.645528 1 Sc pz
117 3.314527 2 Cl py 20 2.877362 1 Sc pz
22 2.860059 1 Sc py 48 2.584176 1 Sc d 1
26 -2.297821 1 Sc pz 19 2.257341 1 Sc py
45 -2.025935 1 Sc d -2 25 -1.800046 1 Sc py
Vector 55 Occ=0.000000D+00 E= 2.020042D-01
MO Center= -6.2D-02, -9.1D-05, -4.2D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.363586 2 Cl px 5 2.558777 1 Sc s
115 -1.876843 2 Cl s 3 1.528863 1 Sc s
99 1.398968 2 Cl s 49 -1.321947 1 Sc d 2
75 1.277627 1 Sc f 3 73 -0.990213 1 Sc f 1
47 0.762932 1 Sc d 0 8 -0.651829 1 Sc s
Vector 56 Occ=0.000000D+00 E= 2.630970D-01
MO Center= -2.0D-01, -1.2D-05, 1.0D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 15.632213 1 Sc px 115 15.570426 2 Cl s
18 10.649639 1 Sc px 7 -9.667402 1 Sc s
24 -5.766229 1 Sc px 49 -3.838617 1 Sc d 2
5 -3.471850 1 Sc s 47 2.215918 1 Sc d 0
112 -1.762187 2 Cl px 3 -1.699425 1 Sc s
Vector 57 Occ=0.000000D+00 E= 3.291004D-01
MO Center= -1.5D-01, -2.3D-04, -8.3D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.875901 1 Sc d -1 46 -0.621683 1 Sc d -1
86 0.491754 1 Sc g -3 31 0.422076 1 Sc d -1
125 0.340895 2 Cl d -1 36 0.284679 1 Sc d -1
70 -0.259145 1 Sc f -2 51 0.219910 1 Sc d -1
63 0.218126 1 Sc f -2 42 0.212052 1 Sc d 0
Vector 58 Occ=0.000000D+00 E= 3.381199D-01
MO Center= -1.0D-01, 1.9D-04, 7.3D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.597707 1 Sc d 0 47 -0.432681 1 Sc d 0
93 0.368817 1 Sc g 4 44 0.345166 1 Sc d 2
126 0.322368 2 Cl d 0 89 -0.311242 1 Sc g 0
91 0.278862 1 Sc g 2 32 0.260011 1 Sc d 0
49 -0.248657 1 Sc d 2 73 0.226405 1 Sc f 1
Vector 59 Occ=0.000000D+00 E= 3.633821D-01
MO Center= -3.6D-01, 6.8D-04, -8.8D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.827954 1 Sc py 19 2.463066 1 Sc py
23 -2.160129 1 Sc pz 117 1.899374 2 Cl py
20 -1.881447 1 Sc pz 45 -1.476345 1 Sc d -2
118 -1.450599 2 Cl pz 40 1.270722 1 Sc d -2
48 -1.127514 1 Sc d 1 43 0.970641 1 Sc d 1
Vector 60 Occ=0.000000D+00 E= 3.634526D-01
MO Center= -3.6D-01, 8.5D-04, 1.4D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.826442 1 Sc pz 20 2.461373 1 Sc pz
22 2.158148 1 Sc py 118 1.899479 2 Cl pz
19 1.879300 1 Sc py 48 1.474837 1 Sc d 1
117 1.451090 2 Cl py 43 -1.270470 1 Sc d 1
45 -1.126645 1 Sc d -2 40 0.970451 1 Sc d -2
Vector 61 Occ=0.000000D+00 E= 3.749696D-01
MO Center= -1.1D+00, -1.5D-03, -5.0D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.416359 1 Sc d -1 46 -0.779097 1 Sc d -1
31 0.692780 1 Sc d -1 36 0.439999 1 Sc d -1
86 -0.412010 1 Sc g -3 42 0.327161 1 Sc d 0
51 0.264732 1 Sc d -1 44 0.223513 1 Sc d 2
5 -0.201956 1 Sc s 47 -0.174053 1 Sc d 0
Vector 62 Occ=0.000000D+00 E= 3.873540D-01
MO Center= 1.6D-01, 4.3D-05, 1.6D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.484441 1 Sc s 4 -4.430213 1 Sc s
115 -3.919876 2 Cl s 3 3.689227 1 Sc s
21 -3.393335 1 Sc px 18 -3.371682 1 Sc px
6 2.815705 1 Sc s 116 2.587941 2 Cl px
112 -2.023790 2 Cl px 7 -1.723396 1 Sc s
Vector 63 Occ=0.000000D+00 E= 4.046003D-01
MO Center= -1.0D+00, 3.5D-04, 1.6D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.325386 1 Sc d 0 44 0.764376 1 Sc d 2
47 -0.694613 1 Sc d 0 32 0.605457 1 Sc d 0
41 -0.428443 1 Sc d -1 37 0.425593 1 Sc d 0
49 -0.401672 1 Sc d 2 34 0.348992 1 Sc d 2
93 -0.248602 1 Sc g 4 39 0.245531 1 Sc d 2
Vector 64 Occ=0.000000D+00 E= 4.090491D-01
MO Center= -1.8D-01, -3.2D-04, -9.6D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 15.243495 1 Sc px 18 14.845649 1 Sc px
5 3.584350 1 Sc s 7 -2.984896 1 Sc s
116 -2.151671 2 Cl px 112 1.972592 2 Cl px
4 -1.857330 1 Sc s 3 1.402737 1 Sc s
8 1.183621 1 Sc s 6 1.120517 1 Sc s
Vector 65 Occ=0.000000D+00 E= 4.197056D-01
MO Center= 2.5D-01, 1.1D-04, -2.7D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.514565 1 Sc py 19 6.384697 1 Sc py
23 -4.991912 1 Sc pz 20 -4.892173 1 Sc pz
113 -1.794823 2 Cl py 114 1.372970 2 Cl pz
117 1.177309 2 Cl py 118 -0.900444 2 Cl pz
85 0.494237 1 Sc g -4 110 0.410280 2 Cl py
Vector 66 Occ=0.000000D+00 E= 4.198617D-01
MO Center= 2.5D-01, 1.6D-04, 3.5D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.531752 1 Sc pz 20 6.400543 1 Sc pz
22 5.009153 1 Sc py 19 4.907907 1 Sc py
114 -1.794024 2 Cl pz 113 -1.371828 2 Cl py
118 1.179051 2 Cl pz 117 0.902328 2 Cl py
92 -0.414205 1 Sc g 3 111 0.411186 2 Cl pz
Vector 67 Occ=0.000000D+00 E= 4.319435D-01
MO Center= -9.8D-01, -3.4D-05, -8.3D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.231855 1 Sc pz 20 2.144583 1 Sc pz
22 1.776352 1 Sc py 19 1.708729 1 Sc py
87 0.840592 1 Sc g -2 85 0.374863 1 Sc g -4
90 0.283241 1 Sc g 1 92 0.226054 1 Sc g 3
114 -0.217554 2 Cl pz 113 -0.184479 2 Cl py
Vector 68 Occ=0.000000D+00 E= 4.323251D-01
MO Center= -9.8D-01, -3.2D-05, 5.3D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.345031 1 Sc py 19 2.251250 1 Sc py
23 -1.852129 1 Sc pz 20 -1.779876 1 Sc pz
92 -0.654079 1 Sc g 3 90 -0.646455 1 Sc g 1
87 0.311571 1 Sc g -2 113 -0.216177 2 Cl py
85 0.183979 1 Sc g -4 114 0.182302 2 Cl pz
Vector 69 Occ=0.000000D+00 E= 4.420655D-01
MO Center= -1.0D+00, -2.8D-05, -7.6D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.806156 1 Sc g -1 89 0.382122 1 Sc g 0
91 0.338529 1 Sc g 2 86 0.305775 1 Sc g -3
93 0.061634 1 Sc g 4 21 0.033567 1 Sc px
18 0.030110 1 Sc px
Vector 70 Occ=0.000000D+00 E= 4.508435D-01
MO Center= -1.0D+00, 4.6D-05, 4.0D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.601942 1 Sc s 18 1.868368 1 Sc px
21 1.514277 1 Sc px 115 -1.354431 2 Cl s
3 1.053571 1 Sc s 4 -1.034403 1 Sc s
6 0.669432 1 Sc s 24 0.636767 1 Sc px
89 0.623259 1 Sc g 0 91 0.548620 1 Sc g 2
Vector 71 Occ=0.000000D+00 E= 4.630412D-01
MO Center= -1.9D+00, -2.1D-05, 1.5D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.954643 1 Sc s 115 -5.923102 2 Cl s
24 2.575859 1 Sc px 3 2.440543 1 Sc s
18 2.026226 1 Sc px 4 -1.995821 1 Sc s
44 1.620992 1 Sc d 2 7 1.413115 1 Sc s
6 1.275298 1 Sc s 99 -1.137652 2 Cl s
Vector 72 Occ=0.000000D+00 E= 4.750345D-01
MO Center= -1.0D+00, 2.3D-05, -4.6D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 18.566163 1 Sc py 19 17.211209 1 Sc py
23 -13.853724 1 Sc pz 20 -12.843028 1 Sc pz
113 1.429847 2 Cl py 114 -1.066096 2 Cl pz
25 1.029673 1 Sc py 16 0.931071 1 Sc py
26 -0.769044 1 Sc pz 17 -0.694719 1 Sc pz
Vector 73 Occ=0.000000D+00 E= 4.753160D-01
MO Center= -1.0D+00, -4.5D-05, -2.7D-05, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 18.531841 1 Sc pz 20 17.176677 1 Sc pz
22 13.829148 1 Sc py 19 12.818407 1 Sc py
114 1.431439 2 Cl pz 113 1.067864 2 Cl py
26 1.025279 1 Sc pz 17 0.929600 1 Sc pz
25 0.766701 1 Sc py 16 0.693681 1 Sc py
Vector 74 Occ=0.000000D+00 E= 4.848584D-01
MO Center= -1.5D+00, 4.3D-04, -4.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 6.619859 1 Sc py 22 6.644518 1 Sc py
20 -4.988641 1 Sc pz 23 -5.009756 1 Sc pz
117 -1.235543 2 Cl py 25 1.227349 1 Sc py
26 -0.920932 1 Sc pz 118 0.924949 2 Cl pz
69 0.613334 1 Sc f -3 40 0.591535 1 Sc d -2
Vector 75 Occ=0.000000D+00 E= 4.852083D-01
MO Center= -1.5D+00, 5.3D-04, 8.0D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.694847 1 Sc pz 23 6.724300 1 Sc pz
19 5.035241 1 Sc py 22 5.059138 1 Sc py
26 1.232121 1 Sc pz 118 -1.235363 2 Cl pz
25 0.923679 1 Sc py 117 -0.924391 2 Cl py
43 -0.589316 1 Sc d 1 48 -0.530476 1 Sc d 1
Vector 76 Occ=0.000000D+00 E= 4.971235D-01
MO Center= -1.2D+00, -1.1D-03, -3.4D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.800119 1 Sc f -2 86 -0.494417 1 Sc g -3
70 -0.315537 1 Sc f -2 125 0.265005 2 Cl d -1
88 0.188110 1 Sc g -1 41 -0.184685 1 Sc d -1
66 -0.179486 1 Sc f 1 68 -0.126028 1 Sc f 3
93 -0.122384 1 Sc g 4 21 0.113450 1 Sc px
Vector 77 Occ=0.000000D+00 E= 5.047741D-01
MO Center= -1.5D+00, -5.6D-04, -2.3D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.823863 1 Sc px 18 4.400949 1 Sc px
5 3.242983 1 Sc s 7 -2.512417 1 Sc s
99 2.283805 2 Cl s 116 2.281365 2 Cl px
49 -1.632777 1 Sc d 2 3 1.622886 1 Sc s
24 -1.468862 1 Sc px 93 -1.069297 1 Sc g 4
Vector 78 Occ=0.000000D+00 E= 5.152944D-01
MO Center= -1.3D+00, 2.5D-04, 9.2D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.613270 1 Sc f 1 68 0.475211 1 Sc f 3
93 0.364861 1 Sc g 4 89 -0.309254 1 Sc g 0
91 0.276228 1 Sc g 2 126 -0.247234 2 Cl d 0
73 -0.235319 1 Sc f 1 63 0.212477 1 Sc f -2
42 0.206134 1 Sc d 0 75 -0.181798 1 Sc f 3
Vector 79 Occ=0.000000D+00 E= 5.410309D-01
MO Center= -1.0D+00, -1.3D-04, 1.2D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.966512 1 Sc pz 23 0.945087 1 Sc pz
64 -0.945561 1 Sc f -1 19 0.738758 1 Sc py
22 0.717573 1 Sc py 71 0.303399 1 Sc f -1
65 0.293937 1 Sc f 0 62 -0.274828 1 Sc f -3
118 -0.250034 2 Cl pz 117 -0.202677 2 Cl py
Vector 80 Occ=0.000000D+00 E= 5.415284D-01
MO Center= -1.0D+00, -1.4D-04, -2.1D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.920253 1 Sc py 22 0.892608 1 Sc py
65 -0.796143 1 Sc f 0 20 -0.703055 1 Sc pz
23 -0.677045 1 Sc pz 67 -0.578576 1 Sc f 2
64 -0.323273 1 Sc f -1 72 0.311610 1 Sc f 0
117 -0.259739 2 Cl py 118 0.210878 2 Cl pz
Vector 81 Occ=0.000000D+00 E= 5.775808D-01
MO Center= 2.0D-01, -4.7D-06, -1.8D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.089579 1 Sc py 19 4.725055 1 Sc py
23 -3.932390 1 Sc pz 20 -3.650813 1 Sc pz
117 2.429101 2 Cl py 118 -1.877929 2 Cl pz
45 -1.194641 1 Sc d -2 113 -1.044424 2 Cl py
25 -0.956634 1 Sc py 48 -0.923512 1 Sc d 1
Vector 82 Occ=0.000000D+00 E= 5.777849D-01
MO Center= 1.9D-01, -4.8D-06, -4.1D-06, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.102358 1 Sc pz 20 4.736594 1 Sc pz
22 3.943724 1 Sc py 19 3.661010 1 Sc py
118 2.428766 2 Cl pz 117 1.877736 2 Cl py
48 1.195688 1 Sc d 1 114 -1.042029 2 Cl pz
26 -0.955881 1 Sc pz 45 -0.924409 1 Sc d -2
Vector 83 Occ=0.000000D+00 E= 6.602281D-01
MO Center= 3.1D-01, -4.8D-05, -1.7D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.790277 2 Cl d -1 63 -0.612146 1 Sc f -2
86 -0.507806 1 Sc g -3 41 -0.210164 1 Sc d -1
120 0.195195 2 Cl d -1 88 0.191883 1 Sc g -1
126 0.188376 2 Cl d 0 66 0.132504 1 Sc f 1
31 -0.128950 1 Sc d -1 128 0.106627 2 Cl d 2
Vector 84 Occ=0.000000D+00 E= 6.673543D-01
MO Center= 2.6D-01, 3.0D-05, 1.8D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.671461 2 Cl d 0 66 0.508307 1 Sc f 1
68 0.393676 1 Sc f 3 128 0.387412 2 Cl d 2
93 -0.354046 1 Sc g 4 89 0.299498 1 Sc g 0
91 -0.267461 1 Sc g 2 125 -0.212340 2 Cl d -1
42 -0.177339 1 Sc d 0 63 0.176165 1 Sc f -2
Vector 85 Occ=0.000000D+00 E= 6.732310D-01
MO Center= 1.6D+00, -6.2D-06, -2.0D-06, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.669645 1 Sc px 115 23.236716 2 Cl s
5 -16.188601 1 Sc s 18 15.958013 1 Sc px
7 -8.057487 1 Sc s 3 -7.569902 1 Sc s
24 -6.889952 1 Sc px 112 -4.800143 2 Cl px
4 3.628896 1 Sc s 49 -3.634952 1 Sc d 2
Vector 86 Occ=0.000000D+00 E= 7.352108D-01
MO Center= -1.3D-01, -1.1D-05, -2.7D-06, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.854532 1 Sc px 18 35.099040 1 Sc px
115 15.029783 2 Cl s 5 -14.253087 1 Sc s
3 -5.980612 1 Sc s 4 5.090564 1 Sc s
7 -4.251361 1 Sc s 24 -3.915201 1 Sc px
6 -3.361217 1 Sc s 49 -2.986024 1 Sc d 2
Vector 87 Occ=0.000000D+00 E= 8.999329D-01
MO Center= 9.9D-02, 2.2D-05, -3.4D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.839179 2 Cl py 22 1.307428 1 Sc py
114 -1.297482 2 Cl pz 40 -1.262751 1 Sc d -2
62 -1.051990 1 Sc f -3 30 -0.961314 1 Sc d -2
23 -0.921708 1 Sc pz 43 -0.890840 1 Sc d 1
124 -0.802576 2 Cl d -2 33 -0.678183 1 Sc d 1
Vector 88 Occ=0.000000D+00 E= 9.000026D-01
MO Center= 9.8D-02, 2.3D-05, 4.5D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.839112 2 Cl pz 23 1.307688 1 Sc pz
113 1.297490 2 Cl py 43 1.262720 1 Sc d 1
33 0.961317 1 Sc d 1 22 0.922797 1 Sc py
40 -0.890840 1 Sc d -2 67 -0.855457 1 Sc f 2
127 0.802485 2 Cl d 1 62 -0.743858 1 Sc f -3
Vector 89 Occ=0.000000D+00 E= 9.408932D-01
MO Center= -2.5D-01, -5.8D-05, -1.7D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 21.675603 1 Sc px 18 14.738330 1 Sc px
115 14.330159 2 Cl s 5 -13.307454 1 Sc s
3 -5.557977 1 Sc s 7 -4.443844 1 Sc s
24 -4.248459 1 Sc px 4 3.880725 1 Sc s
44 -2.767325 1 Sc d 2 99 2.760633 2 Cl s
Vector 90 Occ=0.000000D+00 E= 1.302171D+00
MO Center= -1.0D+00, -3.5D-05, -1.6D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.909279 1 Sc d -1 41 1.575396 1 Sc d -1
31 0.973244 1 Sc d -1 37 0.467990 1 Sc d 0
46 -0.463653 1 Sc d -1 42 0.376728 1 Sc d 0
39 0.286816 1 Sc d 2 44 0.253405 1 Sc d 2
32 0.229602 1 Sc d 0 34 0.161765 1 Sc d 2
Vector 91 Occ=0.000000D+00 E= 1.316418D+00
MO Center= 5.0D-01, 9.0D-05, 3.7D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -15.183973 2 Cl s 5 15.042079 1 Sc s
21 -13.498403 1 Sc px 99 -8.804407 2 Cl s
3 6.637212 1 Sc s 112 4.590375 2 Cl px
44 4.500483 1 Sc d 2 24 4.378944 1 Sc px
7 4.157070 1 Sc s 34 3.748483 1 Sc d 2
Vector 92 Occ=0.000000D+00 E= 1.337672D+00
MO Center= -1.1D+00, 7.8D-06, -7.5D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.643282 1 Sc d 1 43 1.438402 1 Sc d 1
35 -1.231598 1 Sc d -2 40 -1.078049 1 Sc d -2
33 0.915116 1 Sc d 1 30 -0.685859 1 Sc d -2
48 -0.440551 1 Sc d 1 114 0.362357 2 Cl pz
45 0.330186 1 Sc d -2 118 -0.320083 2 Cl pz
Vector 93 Occ=0.000000D+00 E= 1.337957D+00
MO Center= -1.1D+00, 2.6D-05, 8.9D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.643144 1 Sc d -2 40 1.438062 1 Sc d -2
38 1.231551 1 Sc d 1 43 1.077839 1 Sc d 1
30 0.915039 1 Sc d -2 33 0.685829 1 Sc d 1
45 -0.440416 1 Sc d -2 113 -0.362306 2 Cl py
48 -0.330094 1 Sc d 1 117 0.320019 2 Cl py
Vector 94 Occ=0.000000D+00 E= 1.344475D+00
MO Center= -1.0D+00, -9.6D-05, -3.9D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.647147 1 Sc d 0 42 1.343653 1 Sc d 0
39 0.950750 1 Sc d 2 32 0.843092 1 Sc d 0
44 0.775160 1 Sc d 2 36 -0.546400 1 Sc d -1
34 0.486254 1 Sc d 2 41 -0.445470 1 Sc d -1
47 -0.392261 1 Sc d 0 31 -0.279597 1 Sc d -1
Vector 95 Occ=0.000000D+00 E= 1.475291D+00
MO Center= -3.1D-01, -2.4D-05, -8.2D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.024770 2 Cl s 5 -1.526552 1 Sc s
21 1.404759 1 Sc px 39 1.370722 1 Sc d 2
112 -1.349774 2 Cl px 98 -1.053890 2 Cl s
115 0.812398 2 Cl s 116 0.798830 2 Cl px
37 -0.792103 1 Sc d 0 3 -0.739640 1 Sc s
Vector 96 Occ=0.000000D+00 E= 1.620308D+00
MO Center= -1.0D+00, -1.0D-04, -1.1D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 37.716541 1 Sc pz 20 37.353912 1 Sc pz
22 36.956930 1 Sc py 19 36.601582 1 Sc py
26 0.549159 1 Sc pz 25 0.538097 1 Sc py
17 -0.277299 1 Sc pz 16 -0.271745 1 Sc py
118 0.225799 2 Cl pz 117 0.221263 2 Cl py
Vector 97 Occ=0.000000D+00 E= 1.620335D+00
MO Center= -1.0D+00, -5.2D-05, 5.1D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 37.714229 1 Sc py 19 37.351538 1 Sc py
23 -36.955688 1 Sc pz 20 -36.600309 1 Sc pz
25 0.549105 1 Sc py 26 -0.538065 1 Sc pz
16 -0.277425 1 Sc py 17 0.271813 1 Sc pz
117 0.225808 2 Cl py 118 -0.221261 2 Cl pz
Vector 98 Occ=0.000000D+00 E= 1.653212D+00
MO Center= -1.7D+00, 2.0D-04, 7.3D-05, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 53.305685 1 Sc px 18 51.393750 1 Sc px
115 4.622518 2 Cl s 5 3.549323 1 Sc s
7 -3.448149 1 Sc s 6 3.371174 1 Sc s
4 -2.218282 1 Sc s 3 1.164945 1 Sc s
49 -0.842826 1 Sc d 2 116 -0.756449 2 Cl px
Vector 99 Occ=0.000000D+00 E= 1.767311D+00
MO Center= -9.9D-01, -7.2D-06, -2.8D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.926901 1 Sc g -3 79 -0.349489 1 Sc g -1
86 -0.199169 1 Sc g -3 84 0.186321 1 Sc g 4
80 -0.158640 1 Sc g 0 82 0.140111 1 Sc g 2
88 0.075078 1 Sc g -1 120 -0.064744 2 Cl d -1
93 -0.040009 1 Sc g 4 89 0.034115 1 Sc g 0
Vector 100 Occ=0.000000D+00 E= 1.784830D+00
MO Center= -9.9D-01, 4.6D-05, 1.7D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.657027 1 Sc g 4 82 0.551364 1 Sc g 2
80 -0.473586 1 Sc g 0 79 0.241524 1 Sc g -1
77 -0.205404 1 Sc g -3 93 -0.141209 1 Sc g 4
91 -0.119428 1 Sc g 2 89 0.100370 1 Sc g 0
121 -0.056655 2 Cl d 0 88 -0.054336 1 Sc g -1
Vector 101 Occ=0.000000D+00 E= 1.785724D+00
MO Center= -1.0D+00, 2.5D-05, 1.1D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.790386 1 Sc g -1 80 0.493120 1 Sc g 0
77 0.351690 1 Sc g -3 82 0.266446 1 Sc g 2
88 -0.183719 1 Sc g -1 89 -0.112785 1 Sc g 0
21 -0.087762 1 Sc px 18 -0.081235 1 Sc px
86 -0.080805 1 Sc g -3 91 -0.063285 1 Sc g 2
Vector 102 Occ=0.000000D+00 E= 1.788127D+00
MO Center= -1.0D+00, -2.4D-05, 9.3D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.917923 1 Sc g -2 20 -0.721388 1 Sc pz
23 -0.724170 1 Sc pz 19 -0.545477 1 Sc py
22 -0.547558 1 Sc py 83 0.324948 1 Sc g 3
76 0.285403 1 Sc g -4 87 -0.212156 1 Sc g -2
81 0.185621 1 Sc g 1 92 -0.074884 1 Sc g 3
Vector 103 Occ=0.000000D+00 E= 1.788169D+00
MO Center= -1.0D+00, -2.8D-05, -3.0D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.758279 1 Sc g 3 19 0.730687 1 Sc py
22 0.733446 1 Sc py 81 0.590658 1 Sc g 1
20 -0.552912 1 Sc pz 23 -0.554977 1 Sc pz
78 -0.370002 1 Sc g -2 92 -0.175146 1 Sc g 3
90 -0.136867 1 Sc g 1 87 0.085418 1 Sc g -2
Vector 104 Occ=0.000000D+00 E= 1.789706D+00
MO Center= -9.9D-01, 2.1D-06, 8.3D-07, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 5.153226 1 Sc px 18 4.600357 1 Sc px
5 -2.543608 1 Sc s 115 1.426477 2 Cl s
6 -1.049696 1 Sc s 3 -1.042356 1 Sc s
4 0.979778 1 Sc s 80 0.616693 1 Sc g 0
82 0.615094 1 Sc g 2 79 -0.504614 1 Sc g -1
Vector 105 Occ=0.000000D+00 E= 1.829453D+00
MO Center= -5.1D-01, -5.2D-05, -1.9D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 39.072056 1 Sc px 18 35.354683 1 Sc px
5 -18.786666 1 Sc s 115 10.110019 2 Cl s
6 -8.034428 1 Sc s 3 -7.663891 1 Sc s
4 7.338525 1 Sc s 24 -2.591817 1 Sc px
116 -2.309819 2 Cl px 49 -1.577105 1 Sc d 2
Vector 106 Occ=0.000000D+00 E= 1.869778D+00
MO Center= -6.8D-01, -1.1D-05, 1.9D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.647142 1 Sc pz 20 5.615006 1 Sc pz
22 4.272467 1 Sc py 19 4.248149 1 Sc py
81 0.618005 1 Sc g 1 76 0.593284 1 Sc g -4
118 0.562539 2 Cl pz 83 -0.499249 1 Sc g 3
117 0.425604 2 Cl py 108 -0.335373 2 Cl pz
Vector 107 Occ=0.000000D+00 E= 1.869878D+00
MO Center= -6.8D-01, -1.4D-05, -2.8D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.641054 1 Sc py 19 5.609013 1 Sc py
23 -4.267838 1 Sc pz 20 -4.243597 1 Sc pz
76 0.754712 1 Sc g -4 117 0.562547 2 Cl py
81 -0.510380 1 Sc g 1 118 -0.425611 2 Cl pz
107 -0.335453 2 Cl py 45 -0.328570 1 Sc d -2
Vector 108 Occ=0.000000D+00 E= 2.005995D+00
MO Center= -9.8D-01, -1.9D-05, -7.4D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.018436 1 Sc f -2 63 -0.411275 1 Sc f -2
59 -0.232110 1 Sc f 1 61 -0.178065 1 Sc f 3
70 0.106653 1 Sc f -2 66 0.094077 1 Sc f 1
120 0.074160 2 Cl d -1 68 0.071573 1 Sc f 3
Vector 109 Occ=0.000000D+00 E= 2.012134D+00
MO Center= -9.9D-01, 4.6D-06, 7.2D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.238159 1 Sc pz 23 1.220609 1 Sc pz
57 0.976625 1 Sc f -1 19 0.962960 1 Sc py
22 0.949368 1 Sc py 64 -0.397943 1 Sc f -1
60 -0.315593 1 Sc f 2 58 -0.214353 1 Sc f 0
55 0.157922 1 Sc f -3 67 0.156212 1 Sc f 2
Vector 110 Occ=0.000000D+00 E= 2.012256D+00
MO Center= -9.9D-01, 4.3D-06, -3.7D-06, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.241472 1 Sc py 22 1.223426 1 Sc py
20 -0.966230 1 Sc pz 23 -0.952258 1 Sc pz
58 0.721782 1 Sc f 0 60 0.676300 1 Sc f 2
57 0.381098 1 Sc f -1 67 -0.293968 1 Sc f 2
65 -0.270626 1 Sc f 0 64 -0.162059 1 Sc f -1
Vector 111 Occ=0.000000D+00 E= 2.033191D+00
MO Center= -9.8D-01, 7.0D-05, 2.5D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.804954 1 Sc f 1 61 0.623509 1 Sc f 3
66 -0.321916 1 Sc f 1 56 0.292481 1 Sc f -2
68 -0.249352 1 Sc f 3 63 -0.116904 1 Sc f -2
73 0.083465 1 Sc f 1 121 -0.067776 2 Cl d 0
75 0.064651 1 Sc f 3 123 -0.039132 2 Cl d 2
Vector 112 Occ=0.000000D+00 E= 2.072572D+00
MO Center= -1.0D+00, -4.4D-04, -5.3D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.110832 1 Sc pz 23 0.943859 1 Sc pz
19 0.846687 1 Sc py 22 0.719375 1 Sc py
55 -0.652713 1 Sc f -3 60 -0.627304 1 Sc f 2
114 -0.560843 2 Cl pz 58 0.554221 1 Sc f 0
118 0.458777 2 Cl pz 21 -0.456127 1 Sc px
Vector 113 Occ=0.000000D+00 E= 2.072948D+00
MO Center= -1.0D+00, -9.5D-04, 6.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.119046 1 Sc py 22 0.952375 1 Sc py
20 -0.852973 1 Sc pz 55 -0.821564 1 Sc f -3
23 -0.725711 1 Sc pz 21 -0.719016 1 Sc px
18 -0.638762 1 Sc px 113 -0.559899 2 Cl py
62 0.545232 1 Sc f -3 58 -0.505680 1 Sc f 0
Vector 114 Occ=0.000000D+00 E= 2.073222D+00
MO Center= -5.2D-01, 1.4D-03, -1.3D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 21.987928 1 Sc px 18 19.570938 1 Sc px
5 -7.349094 1 Sc s 115 5.106251 2 Cl s
3 -2.925009 1 Sc s 4 2.794263 1 Sc s
6 -2.542702 1 Sc s 24 -1.389557 1 Sc px
7 -1.186798 1 Sc s 99 1.171672 2 Cl s
Vector 115 Occ=0.000000D+00 E= 2.113119D+00
MO Center= -4.5D-01, -5.9D-05, -2.0D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 16.298376 1 Sc px 21 10.460244 1 Sc px
115 -7.848473 2 Cl s 99 -4.997824 2 Cl s
5 3.481092 1 Sc s 112 2.900961 2 Cl px
7 2.856191 1 Sc s 44 2.537427 1 Sc d 2
34 2.296252 1 Sc d 2 24 2.192584 1 Sc px
Vector 116 Occ=0.000000D+00 E= 2.342739D+00
MO Center= 1.3D+00, 1.6D-06, 2.1D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.705575 2 Cl pz 108 -1.497893 2 Cl pz
23 -1.437820 1 Sc pz 20 -1.374138 1 Sc pz
110 1.340889 2 Cl py 107 -1.177614 2 Cl py
22 -1.130382 1 Sc py 114 -1.097967 2 Cl pz
19 -1.080317 1 Sc py 113 -0.863203 2 Cl py
Vector 117 Occ=0.000000D+00 E= 2.342754D+00
MO Center= 1.3D+00, 1.5D-06, -1.0D-06, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.705535 2 Cl py 107 -1.497865 2 Cl py
22 -1.437369 1 Sc py 19 -1.373680 1 Sc py
111 -1.340860 2 Cl pz 108 1.177593 2 Cl pz
23 1.130044 1 Sc pz 113 -1.098018 2 Cl py
20 1.079972 1 Sc pz 114 0.863238 2 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.451910D+00
MO Center= 1.2D+00, -2.2D-06, -8.6D-07, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.058465 2 Cl d -1 125 -0.794139 2 Cl d -1
121 0.284400 2 Cl d 0 126 -0.213385 2 Cl d 0
123 0.164162 2 Cl d 2 63 0.161413 1 Sc f -2
86 0.159118 1 Sc g -3 128 -0.123186 2 Cl d 2
41 0.110175 1 Sc d -1 56 -0.084765 1 Sc f -2
Vector 119 Occ=0.000000D+00 E= 2.452402D+00
MO Center= 1.2D+00, 1.6D-06, 7.0D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.916247 2 Cl d 0 126 -0.688035 2 Cl d 0
123 0.528995 2 Cl d 2 128 -0.397236 2 Cl d 2
120 -0.328255 2 Cl d -1 125 0.246480 2 Cl d -1
66 -0.129328 1 Sc f 1 93 0.112779 1 Sc g 4
68 -0.100174 1 Sc f 3 42 0.095736 1 Sc d 0
Vector 120 Occ=0.000000D+00 E= 2.671421D+00
MO Center= 9.2D-01, 6.1D-06, 1.5D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 16.883153 1 Sc px 21 15.528013 1 Sc px
99 -2.883226 2 Cl s 109 2.097042 2 Cl px
6 -2.008876 1 Sc s 5 -1.968960 1 Sc s
44 1.346017 1 Sc d 2 4 1.227846 1 Sc s
115 1.226416 2 Cl s 34 1.125940 1 Sc d 2
Vector 121 Occ=0.000000D+00 E= 2.685563D+00
MO Center= 1.0D+00, -4.5D-06, -3.9D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.457497 1 Sc pz 23 2.007990 1 Sc pz
19 1.964138 1 Sc py 22 1.604887 1 Sc py
127 -0.967900 2 Cl d 1 122 0.848566 2 Cl d 1
124 0.773557 2 Cl d -2 119 -0.678184 2 Cl d -2
114 -0.616177 2 Cl pz 43 -0.607541 1 Sc d 1
Vector 122 Occ=0.000000D+00 E= 2.685576D+00
MO Center= 1.0D+00, -4.4D-06, 1.3D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.458057 1 Sc py 22 2.008554 1 Sc py
20 -1.964428 1 Sc pz 23 -1.605180 1 Sc pz
124 0.967892 2 Cl d -2 119 -0.848559 2 Cl d -2
127 0.773552 2 Cl d 1 122 -0.678178 2 Cl d 1
113 -0.616107 2 Cl py 40 0.607477 1 Sc d -2
Vector 123 Occ=0.000000D+00 E= 3.129784D+00
MO Center= 5.1D-01, -5.2D-06, -2.0D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 17.317649 1 Sc px 21 11.786415 1 Sc px
99 -6.414607 2 Cl s 115 -5.350156 2 Cl s
109 3.536061 2 Cl px 5 2.693168 1 Sc s
34 2.482731 1 Sc d 2 44 2.250681 1 Sc d 2
7 2.091093 1 Sc s 112 2.024624 2 Cl px
Vector 124 Occ=0.000000D+00 E= 9.878796D+00
MO Center= 1.3D+00, -4.1D-09, -2.6D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.245364 2 Cl s 99 2.901110 2 Cl s
96 -2.690940 2 Cl s 98 -2.315535 2 Cl s
115 2.122973 2 Cl s 5 -2.054608 1 Sc s
21 1.444673 1 Sc px 112 -1.169793 2 Cl px
3 -0.977605 1 Sc s 44 -0.820178 1 Sc d 2
Vector 125 Occ=0.000000D+00 E= 2.602785D+01
MO Center= 1.2D+00, 4.6D-09, 8.6D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.746832 2 Cl pz 102 2.725058 2 Cl pz
104 2.103322 2 Cl py 101 2.086649 2 Cl py
108 -1.960552 2 Cl pz 107 -1.501247 2 Cl py
111 1.072237 2 Cl pz 110 0.821041 2 Cl py
114 -0.479890 2 Cl pz 118 0.456955 2 Cl pz
Vector 126 Occ=0.000000D+00 E= 2.602786D+01
MO Center= 1.2D+00, 2.4D-09, -6.8D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.746832 2 Cl py 101 2.725058 2 Cl py
105 -2.103322 2 Cl pz 102 -2.086649 2 Cl pz
107 -1.960551 2 Cl py 108 1.501247 2 Cl pz
110 1.072237 2 Cl py 111 -0.821040 2 Cl pz
113 -0.479890 2 Cl py 117 0.456955 2 Cl py
Vector 127 Occ=0.000000D+00 E= 2.744360D+01
MO Center= 1.2D+00, -4.7D-08, -1.8D-08, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 6.197751 1 Sc px 21 4.166442 1 Sc px
100 3.607121 2 Cl px 103 3.589366 2 Cl px
106 -2.868387 2 Cl px 99 -2.636362 2 Cl s
109 2.274650 2 Cl px 115 -1.538454 2 Cl s
5 1.252687 1 Sc s 34 1.052074 1 Sc d 2
Vector 128 Occ=0.000000D+00 E= 2.159097D+02
MO Center= 1.2D+00, -1.6D-10, -5.2D-11, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.920085 2 Cl s 94 -1.542774 2 Cl s
96 -1.464637 2 Cl s 97 1.012986 2 Cl s
99 0.657291 2 Cl s 98 -0.526616 2 Cl s
115 0.485605 2 Cl s 5 -0.468022 1 Sc s
21 0.314974 1 Sc px 112 -0.259903 2 Cl px
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.617339D+02
MO Center= -1.0D+00, 8.7D-11, 3.5D-11, r^2= 2.0D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.971497 1 Sc s 2 -0.237307 1 Sc s
Vector 2 Occ=1.000000D+00 E=-1.015324D+02
MO Center= 1.2D+00, 1.0D-10, 3.5D-11, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.654070 2 Cl s 94 0.411609 2 Cl s
Vector 3 Occ=1.000000D+00 E=-1.762264D+01
MO Center= -1.0D+00, 2.8D-07, 1.1D-07, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.965659 1 Sc s 1 0.235475 1 Sc s
5 -0.075101 1 Sc s 21 0.057446 1 Sc px
18 0.050177 1 Sc px 6 -0.040264 1 Sc s
4 0.029774 1 Sc s 115 0.025077 2 Cl s
Vector 4 Occ=1.000000D+00 E=-1.455826D+01
MO Center= -1.0D+00, -3.2D-08, -1.3D-08, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.999725 1 Sc px 21 0.128909 1 Sc px
18 0.126206 1 Sc px
Vector 5 Occ=1.000000D+00 E=-1.454232D+01
MO Center= -1.0D+00, -9.4D-08, -1.4D-07, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.799089 1 Sc pz 10 0.600872 1 Sc py
23 0.077902 1 Sc pz 20 0.076806 1 Sc pz
22 0.058578 1 Sc py 19 0.057754 1 Sc py
Vector 6 Occ=1.000000D+00 E=-1.454202D+01
MO Center= -1.0D+00, -7.7D-08, 7.2D-08, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.799088 1 Sc py 11 -0.600877 1 Sc pz
22 0.077779 1 Sc py 19 0.076685 1 Sc py
23 -0.058486 1 Sc pz 20 -0.057664 1 Sc pz
Vector 7 Occ=1.000000D+00 E=-9.449715D+00
MO Center= 1.2D+00, 5.5D-09, -1.5D-09, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.609884 2 Cl s 96 0.497689 2 Cl s
95 -0.326946 2 Cl s 94 -0.121785 2 Cl s
98 0.062276 2 Cl s 99 -0.038796 2 Cl s
Vector 8 Occ=1.000000D+00 E=-7.208442D+00
MO Center= 1.2D+00, -1.4D-07, -5.4D-08, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.233670 2 Cl px 103 0.333571 2 Cl px
106 0.052461 2 Cl px
Vector 9 Occ=1.000000D+00 E=-7.207182D+00
MO Center= 1.2D+00, 6.7D-08, 8.8D-08, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.982713 2 Cl pz 101 0.745839 2 Cl py
105 0.265666 2 Cl pz 104 0.201630 2 Cl py
108 0.041934 2 Cl pz 107 0.031826 2 Cl py
Vector 10 Occ=1.000000D+00 E=-7.207177D+00
MO Center= 1.2D+00, 5.0D-08, -3.9D-08, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.982714 2 Cl py 102 -0.745839 2 Cl pz
104 0.265666 2 Cl py 105 -0.201630 2 Cl pz
107 0.041933 2 Cl py 108 -0.031825 2 Cl pz
Vector 11 Occ=1.000000D+00 E=-2.096628D+00
MO Center= -1.0D+00, 2.4D-06, 9.6D-07, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.974925 1 Sc s 21 0.094620 1 Sc px
18 0.088799 1 Sc px 5 -0.059426 1 Sc s
6 -0.025482 1 Sc s
Vector 12 Occ=1.000000D+00 E=-1.320413D+00
MO Center= -9.8D-01, 1.3D-06, 5.5D-07, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.980230 1 Sc px 21 0.488070 1 Sc px
18 0.444959 1 Sc px 115 0.096824 2 Cl s
5 -0.081485 1 Sc s 7 -0.041400 1 Sc s
3 -0.037700 1 Sc s 98 0.032502 2 Cl s
99 0.030270 2 Cl s
Vector 13 Occ=1.000000D+00 E=-1.276277D+00
MO Center= -1.0D+00, -1.6D-06, -2.1D-06, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.797254 1 Sc pz 13 0.599846 1 Sc py
23 0.271450 1 Sc pz 20 0.263358 1 Sc pz
22 0.204237 1 Sc py 19 0.198149 1 Sc py
Vector 14 Occ=1.000000D+00 E=-1.275330D+00
MO Center= -1.0D+00, -1.3D-06, 1.1D-06, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.797244 1 Sc py 14 -0.599842 1 Sc pz
22 0.273617 1 Sc py 19 0.265523 1 Sc py
23 -0.205867 1 Sc pz 20 -0.199778 1 Sc pz
Vector 15 Occ=1.000000D+00 E=-8.015409D-01
MO Center= 1.2D+00, 6.9D-06, 2.6D-06, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.613840 2 Cl s 99 0.611083 2 Cl s
97 -0.408449 2 Cl s 96 -0.222046 2 Cl s
12 -0.144933 1 Sc px 95 0.109208 2 Cl s
3 -0.088883 1 Sc s 115 0.058765 2 Cl s
5 -0.056318 1 Sc s 112 -0.052178 2 Cl px
Vector 16 Occ=1.000000D+00 E=-3.665352D-01
MO Center= 1.1D+00, 1.3D-05, 4.7D-06, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.512920 2 Cl px 100 -0.334426 2 Cl px
112 0.300578 2 Cl px 106 0.250573 2 Cl px
34 -0.212469 1 Sc d 2 99 0.162618 2 Cl s
32 0.122754 1 Sc d 0 12 0.115285 1 Sc px
3 0.101242 1 Sc s 103 -0.082729 2 Cl px
Vector 17 Occ=1.000000D+00 E=-3.400101D-01
MO Center= 1.1D+00, 1.1D-05, 9.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.428860 2 Cl pz 110 0.323326 2 Cl py
114 0.278039 2 Cl pz 102 -0.267624 2 Cl pz
113 0.209619 2 Cl py 101 -0.201767 2 Cl py
108 0.199143 2 Cl pz 107 0.150138 2 Cl py
33 -0.117500 1 Sc d 1 30 0.088585 1 Sc d -2
Vector 18 Occ=1.000000D+00 E=-3.399727D-01
MO Center= 1.1D+00, 1.0D-05, -9.5D-07, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 0.428894 2 Cl py 111 -0.323352 2 Cl pz
113 0.278099 2 Cl py 101 -0.267649 2 Cl py
114 -0.209664 2 Cl pz 102 0.201786 2 Cl pz
107 0.199168 2 Cl py 108 -0.150157 2 Cl pz
30 0.117260 1 Sc d -2 33 0.088404 1 Sc d 1
Vector 19 Occ=0.000000D+00 E=-7.953350D-02
MO Center= -9.5D-01, 1.2D-04, 4.6D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.456067 1 Sc d 2 5 -0.359805 1 Sc s
7 -0.341337 1 Sc s 21 0.294004 1 Sc px
18 0.265338 1 Sc px 32 -0.265228 1 Sc d 0
4 -0.142456 1 Sc s 99 0.137013 2 Cl s
3 0.084392 1 Sc s 98 0.058156 2 Cl s
Vector 20 Occ=0.000000D+00 E=-5.560937D-02
MO Center= -9.3D-01, -7.7D-04, -3.7D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.798323 1 Sc d 1 30 -0.601937 1 Sc d -2
23 0.210692 1 Sc pz 20 0.187734 1 Sc pz
22 0.158868 1 Sc py 19 0.141560 1 Sc py
114 0.139800 2 Cl pz 118 0.114650 2 Cl pz
111 0.105723 2 Cl pz 113 0.105409 2 Cl py
Vector 21 Occ=0.000000D+00 E=-5.524514D-02
MO Center= -9.3D-01, -8.0D-04, -2.2D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.798335 1 Sc d -2 33 0.601966 1 Sc d 1
22 -0.210176 1 Sc py 19 -0.187355 1 Sc py
23 0.158501 1 Sc pz 20 0.141290 1 Sc pz
113 -0.139677 2 Cl py 117 -0.115137 2 Cl py
110 -0.105524 2 Cl py 114 0.105322 2 Cl pz
Vector 22 Occ=0.000000D+00 E=-4.981406D-02
MO Center= -9.7D-01, 7.7D-04, 3.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.809181 1 Sc d 0 34 0.467187 1 Sc d 2
31 -0.274478 1 Sc d -1 47 0.072894 1 Sc d 0
49 0.042086 1 Sc d 2
Vector 23 Occ=0.000000D+00 E=-3.487869D-02
MO Center= -1.8D+00, 5.3D-04, 5.0D-06, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.569639 1 Sc d 2 18 -0.454922 1 Sc px
5 0.427143 1 Sc s 32 -0.350343 1 Sc d 0
21 -0.259454 1 Sc px 7 0.203894 1 Sc s
115 -0.203152 2 Cl s 112 0.190209 2 Cl px
116 0.184566 2 Cl px 8 0.173453 1 Sc s
Vector 24 Occ=0.000000D+00 E=-3.136579D-02
MO Center= -9.6D-01, 7.2D-04, 4.3D-04, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.922967 1 Sc d -1 32 0.210549 1 Sc d 0
34 0.177440 1 Sc d 2 46 0.118064 1 Sc d -1
51 0.032479 1 Sc d -1 70 0.030111 1 Sc f -2
41 0.029654 1 Sc d -1 18 -0.029413 1 Sc px
47 0.028645 1 Sc d 0 5 0.027848 1 Sc s
Vector 25 Occ=0.000000D+00 E= 2.278563D-03
MO Center= 2.3D+00, 8.6D-04, 3.3D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.678836 1 Sc s 115 -1.387567 2 Cl s
8 -1.329960 1 Sc s 21 -1.030902 1 Sc px
27 -0.891540 1 Sc px 18 -0.833161 1 Sc px
24 0.622218 1 Sc px 5 0.327942 1 Sc s
49 0.261249 1 Sc d 2 99 0.203481 2 Cl s
Vector 26 Occ=0.000000D+00 E= 5.011090D-03
MO Center= -7.5D-01, -3.1D-04, 7.8D-05, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.707858 1 Sc py 29 -0.526251 1 Sc pz
22 -0.512233 1 Sc py 23 0.380789 1 Sc pz
19 -0.271919 1 Sc py 20 0.202136 1 Sc pz
110 -0.089487 2 Cl py 113 -0.089926 2 Cl py
30 0.087745 1 Sc d -2 111 0.066528 2 Cl pz
Vector 27 Occ=0.000000D+00 E= 5.098822D-03
MO Center= -7.5D-01, -3.5D-04, -3.7D-04, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.710030 1 Sc pz 28 0.527855 1 Sc py
23 -0.511496 1 Sc pz 22 -0.380250 1 Sc py
20 -0.270759 1 Sc pz 19 -0.201255 1 Sc py
111 -0.089382 2 Cl pz 114 -0.089818 2 Cl pz
33 -0.086885 1 Sc d 1 110 -0.066453 2 Cl py
Vector 28 Occ=0.000000D+00 E= 1.711056D-02
MO Center= -3.9D+00, -3.6D-04, -1.4D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.985922 1 Sc s 7 1.971887 1 Sc s
21 -1.111672 1 Sc px 18 -0.997826 1 Sc px
27 0.889068 1 Sc px 24 -0.594795 1 Sc px
5 -0.563204 1 Sc s 4 0.348420 1 Sc s
3 -0.300961 1 Sc s 6 -0.216459 1 Sc s
Vector 29 Occ=0.000000D+00 E= 2.844121D-02
MO Center= -1.5D-01, -1.4D-04, 1.3D-04, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.824961 1 Sc d -2 53 0.613693 1 Sc d 1
25 -0.325424 1 Sc py 26 0.242046 1 Sc pz
28 0.235045 1 Sc py 45 -0.221888 1 Sc d -2
117 0.191344 2 Cl py 29 -0.174814 1 Sc pz
48 -0.165057 1 Sc d 1 118 -0.142331 2 Cl pz
Vector 30 Occ=0.000000D+00 E= 2.847221D-02
MO Center= -1.6D-01, -1.6D-04, -2.2D-04, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.825399 1 Sc d 1 50 -0.614004 1 Sc d -2
26 0.324007 1 Sc pz 25 0.241058 1 Sc py
29 -0.233033 1 Sc pz 48 -0.222634 1 Sc d 1
118 -0.191560 2 Cl pz 28 -0.173377 1 Sc py
45 0.165626 1 Sc d -2 117 -0.142515 2 Cl py
Vector 31 Occ=0.000000D+00 E= 3.084413D-02
MO Center= -9.3D-01, -4.2D-05, -4.3D-05, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.040365 1 Sc d -1 54 0.221066 1 Sc d 2
46 -0.145548 1 Sc d -1 52 0.144881 1 Sc d 0
31 -0.110887 1 Sc d -1 18 0.085049 1 Sc px
21 0.085017 1 Sc px 24 0.052566 1 Sc px
41 0.050776 1 Sc d -1 70 0.038039 1 Sc f -2
Vector 32 Occ=0.000000D+00 E= 3.095443D-02
MO Center= -2.0D+00, 2.1D-05, 5.0D-05, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.936706 1 Sc d 2 18 0.758312 1 Sc px
21 0.757809 1 Sc px 52 -0.543659 1 Sc d 0
24 0.442957 1 Sc px 27 -0.309609 1 Sc px
115 -0.209124 2 Cl s 51 -0.120099 1 Sc d -1
99 -0.100161 2 Cl s 7 0.092937 1 Sc s
Vector 33 Occ=0.000000D+00 E= 3.099091D-02
MO Center= -9.1D-01, 9.2D-05, 2.5D-05, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.920373 1 Sc d 0 54 0.503226 1 Sc d 2
51 -0.235019 1 Sc d -1 47 -0.126938 1 Sc d 0
49 -0.070942 1 Sc d 2 32 -0.064377 1 Sc d 0
42 0.050162 1 Sc d 0 34 -0.036090 1 Sc d 2
73 -0.033990 1 Sc f 1 46 0.032174 1 Sc d -1
Vector 34 Occ=0.000000D+00 E= 3.695679D-02
MO Center= -2.0D+00, 2.2D-04, -1.8D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.446532 1 Sc py 19 1.176507 1 Sc py
28 -1.117884 1 Sc py 22 1.052408 1 Sc py
26 -1.051700 1 Sc pz 20 -0.855291 1 Sc pz
29 0.812751 1 Sc pz 23 -0.765086 1 Sc pz
117 -0.442145 2 Cl py 118 0.321459 2 Cl pz
Vector 35 Occ=0.000000D+00 E= 3.699454D-02
MO Center= -2.0D+00, 2.7D-04, 3.8D-04, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.446335 1 Sc pz 20 1.181837 1 Sc pz
29 -1.116784 1 Sc pz 23 1.056619 1 Sc pz
25 1.051480 1 Sc py 19 0.859358 1 Sc py
28 -0.811896 1 Sc py 22 0.768280 1 Sc py
118 -0.442726 2 Cl pz 117 -0.321878 2 Cl py
Vector 36 Occ=0.000000D+00 E= 4.775966D-02
MO Center= 2.3D+00, -1.6D-04, -7.0D-05, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.246031 1 Sc s 115 -6.110240 2 Cl s
24 4.524465 1 Sc px 21 -3.698721 1 Sc px
18 -2.627124 1 Sc px 8 -2.082179 1 Sc s
27 -1.645882 1 Sc px 49 1.452056 1 Sc d 2
116 0.886208 2 Cl px 47 -0.838240 1 Sc d 0
Vector 37 Occ=0.000000D+00 E= 1.062578D-01
MO Center= -2.5D+00, -7.3D-04, -2.5D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.191710 1 Sc s 21 -4.558587 1 Sc px
5 -4.275305 1 Sc s 18 -3.497798 1 Sc px
8 -2.177687 1 Sc s 115 -2.056825 2 Cl s
3 -1.712646 1 Sc s 4 1.009564 1 Sc s
6 -0.870419 1 Sc s 27 0.529632 1 Sc px
Vector 38 Occ=0.000000D+00 E= 1.080235D-01
MO Center= 1.0D+00, 2.3D-04, -2.6D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.798283 1 Sc py 19 2.082367 1 Sc py
23 -2.025146 1 Sc pz 20 -1.507030 1 Sc pz
117 0.866393 2 Cl py 118 -0.627049 2 Cl pz
25 0.593768 1 Sc py 45 0.524379 1 Sc d -2
50 -0.516547 1 Sc d -2 26 -0.429688 1 Sc pz
Vector 39 Occ=0.000000D+00 E= 1.080457D-01
MO Center= 1.0D+00, 7.6D-05, 3.1D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.804911 1 Sc pz 20 2.086802 1 Sc pz
22 2.030333 1 Sc py 19 1.510498 1 Sc py
118 0.869048 2 Cl pz 117 0.629036 2 Cl py
26 0.595058 1 Sc pz 48 -0.521116 1 Sc d 1
53 0.515632 1 Sc d 1 25 0.430770 1 Sc py
Vector 40 Occ=0.000000D+00 E= 1.093470D-01
MO Center= -5.0D-02, 7.3D-04, 1.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.127231 1 Sc d -1 51 -0.612464 1 Sc d -1
70 0.517810 1 Sc f -2 31 -0.418970 1 Sc d -1
41 -0.124248 1 Sc d -1 7 0.086354 1 Sc s
125 0.078663 2 Cl d -1 21 -0.075676 1 Sc px
86 0.074859 1 Sc g -3 36 -0.071822 1 Sc d -1
Vector 41 Occ=0.000000D+00 E= 1.096397D-01
MO Center= -2.1D-02, 1.5D-04, 1.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.966499 1 Sc d 0 49 0.561078 1 Sc d 2
52 -0.526313 1 Sc d 0 73 -0.414804 1 Sc f 1
32 -0.327047 1 Sc d 0 75 -0.321760 1 Sc f 3
54 -0.304141 1 Sc d 2 34 -0.189138 1 Sc d 2
42 -0.098419 1 Sc d 0 126 0.070880 2 Cl d 0
Vector 42 Occ=0.000000D+00 E= 1.137179D-01
MO Center= 8.9D-01, 1.1D-04, 2.9D-05, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.851378 1 Sc px 18 4.125727 1 Sc px
116 -2.551523 2 Cl px 5 -1.442791 1 Sc s
24 1.013576 1 Sc px 7 -0.959584 1 Sc s
8 0.881577 1 Sc s 112 0.811714 2 Cl px
3 -0.757251 1 Sc s 54 0.613820 1 Sc d 2
Vector 43 Occ=0.000000D+00 E= 1.273828D-01
MO Center= -1.2D+00, 5.2D-05, 1.1D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.458170 2 Cl s 24 -2.464025 1 Sc px
49 -2.051936 1 Sc d 2 7 -1.861464 1 Sc s
47 1.183701 1 Sc d 0 18 0.931444 1 Sc px
21 0.934512 1 Sc px 116 0.790867 2 Cl px
5 -0.413466 1 Sc s 54 0.336286 1 Sc d 2
Vector 44 Occ=0.000000D+00 E= 1.348722D-01
MO Center= -2.2D+00, 1.2D-03, -1.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.346960 1 Sc py 19 3.440350 1 Sc py
23 -3.239864 1 Sc pz 20 -2.564113 1 Sc pz
45 -1.295365 1 Sc d -2 117 1.019248 2 Cl py
48 -0.965596 1 Sc d 1 118 -0.759934 2 Cl pz
25 0.508469 1 Sc py 26 -0.378786 1 Sc pz
Vector 45 Occ=0.000000D+00 E= 1.349981D-01
MO Center= -2.2D+00, 1.7D-03, 2.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.373239 1 Sc pz 20 3.459566 1 Sc pz
22 3.260407 1 Sc py 19 2.579134 1 Sc py
48 1.288523 1 Sc d 1 118 0.999285 2 Cl pz
45 -0.960288 1 Sc d -2 117 0.744543 2 Cl py
26 0.529534 1 Sc pz 25 0.395129 1 Sc py
Vector 46 Occ=0.000000D+00 E= 1.394755D-01
MO Center= -1.8D+00, 7.6D-03, -1.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -0.796368 1 Sc f -2 46 0.758189 1 Sc d -1
51 -0.351586 1 Sc d -1 31 -0.244490 1 Sc d -1
47 0.180020 1 Sc d 0 73 0.154310 1 Sc f 1
75 0.129063 1 Sc f 3 41 -0.125931 1 Sc d -1
52 -0.077785 1 Sc d 0 49 0.073460 1 Sc d 2
Vector 47 Occ=0.000000D+00 E= 1.395178D-01
MO Center= -9.6D-02, -6.6D-03, 5.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.795570 1 Sc py 19 2.817342 1 Sc py
23 -2.768917 1 Sc pz 25 2.643997 1 Sc py
117 -2.281334 2 Cl py 20 -2.055280 1 Sc pz
26 -1.927028 1 Sc pz 118 1.661729 2 Cl pz
45 1.064247 1 Sc d -2 48 0.774807 1 Sc d 1
Vector 48 Occ=0.000000D+00 E= 1.395582D-01
MO Center= -7.9D-02, -3.7D-03, -4.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.746169 1 Sc pz 20 2.777442 1 Sc pz
22 2.729874 1 Sc py 26 2.644159 1 Sc pz
118 -2.297631 2 Cl pz 19 2.023762 1 Sc py
25 1.927262 1 Sc py 117 -1.674804 2 Cl py
48 -1.079644 1 Sc d 1 45 0.787103 1 Sc d -2
Vector 49 Occ=0.000000D+00 E= 1.425075D-01
MO Center= -1.8D+00, 2.0D-03, 6.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.667656 1 Sc d 0 73 0.625321 1 Sc f 1
75 0.484917 1 Sc f 3 49 0.384005 1 Sc d 2
52 -0.306833 1 Sc d 0 32 -0.200583 1 Sc d 0
70 0.200319 1 Sc f -2 46 -0.193839 1 Sc d -1
54 -0.177128 1 Sc d 2 34 -0.115810 1 Sc d 2
Vector 50 Occ=0.000000D+00 E= 1.471671D-01
MO Center= -9.4D-01, -1.2D-03, 4.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.919530 1 Sc f -1 72 -0.258408 1 Sc f 0
74 -0.249874 1 Sc f 2 23 -0.205860 1 Sc pz
69 0.204650 1 Sc f -3 26 -0.179266 1 Sc pz
118 0.179131 2 Cl pz 20 -0.170392 1 Sc pz
22 -0.139217 1 Sc py 117 0.139065 2 Cl py
Vector 51 Occ=0.000000D+00 E= 1.472551D-01
MO Center= -9.4D-01, -1.1D-03, -1.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.721426 1 Sc f 0 74 0.605151 1 Sc f 2
71 0.357204 1 Sc f -1 22 -0.255168 1 Sc py
25 -0.216321 1 Sc py 117 0.212415 2 Cl py
19 -0.209268 1 Sc py 23 0.176601 1 Sc pz
118 -0.164141 2 Cl pz 26 0.161487 1 Sc pz
Vector 52 Occ=0.000000D+00 E= 1.548398D-01
MO Center= -2.7D-01, -4.1D-04, -1.6D-04, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 14.131378 2 Cl s 7 -9.791464 1 Sc s
24 -8.150573 1 Sc px 21 4.834703 1 Sc px
49 -3.482982 1 Sc d 2 18 3.281516 1 Sc px
47 2.009926 1 Sc d 0 75 1.567111 1 Sc f 3
5 -1.525838 1 Sc s 8 1.346034 1 Sc s
Vector 53 Occ=0.000000D+00 E= 1.817627D-01
MO Center= -8.3D-01, -6.4D-05, 3.7D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.290177 2 Cl py 22 3.719566 1 Sc py
118 -3.219793 2 Cl pz 19 2.941262 1 Sc py
23 -2.791505 1 Sc pz 45 -2.620433 1 Sc d -2
25 -2.329797 1 Sc py 20 -2.207413 1 Sc pz
48 -1.966646 1 Sc d 1 69 -1.829034 1 Sc f -3
Vector 54 Occ=0.000000D+00 E= 1.818804D-01
MO Center= -8.4D-01, -6.0D-05, -8.3D-05, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.286945 2 Cl pz 23 3.721116 1 Sc pz
117 3.217363 2 Cl py 20 2.942713 1 Sc pz
22 2.792529 1 Sc py 48 2.618650 1 Sc d 1
26 -2.327496 1 Sc pz 19 2.208375 1 Sc py
45 -1.965284 1 Sc d -2 25 -1.746835 1 Sc py
Vector 55 Occ=0.000000D+00 E= 2.026041D-01
MO Center= -8.7D-02, -1.3D-04, -4.9D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.380855 2 Cl px 5 2.711257 1 Sc s
115 -1.763588 2 Cl s 3 1.590845 1 Sc s
99 1.423421 2 Cl s 49 -1.346349 1 Sc d 2
75 1.294933 1 Sc f 3 73 -1.003310 1 Sc f 1
47 0.777348 1 Sc d 0 18 0.731845 1 Sc px
Vector 56 Occ=0.000000D+00 E= 2.669526D-01
MO Center= -1.6D-01, 7.9D-05, 3.1D-05, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 15.610235 1 Sc px 115 15.569489 2 Cl s
18 10.600677 1 Sc px 7 -9.518493 1 Sc s
24 -5.752249 1 Sc px 49 -3.834162 1 Sc d 2
5 -3.710963 1 Sc s 47 2.214000 1 Sc d 0
3 -1.790439 1 Sc s 112 -1.784292 2 Cl px
Vector 57 Occ=0.000000D+00 E= 3.363712D-01
MO Center= -1.4D-01, 5.0D-05, 2.0D-05, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.656561 1 Sc d -1 86 0.554148 1 Sc g -3
46 -0.466996 1 Sc d -1 125 0.376461 2 Cl d -1
70 -0.288965 1 Sc f -2 31 0.266505 1 Sc d -1
63 0.236422 1 Sc f -2 36 0.226493 1 Sc d -1
88 -0.209372 1 Sc g -1 51 0.165779 1 Sc d -1
Vector 58 Occ=0.000000D+00 E= 3.368999D-01
MO Center= -1.2D-01, 6.8D-05, 2.6D-05, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.613604 1 Sc d 0 47 -0.436546 1 Sc d 0
93 0.378425 1 Sc g 4 44 0.354266 1 Sc d 2
126 0.326600 2 Cl d 0 89 -0.319591 1 Sc g 0
91 0.286083 1 Sc g 2 32 0.260886 1 Sc d 0
49 -0.251868 1 Sc d 2 73 0.231363 1 Sc f 1
Vector 59 Occ=0.000000D+00 E= 3.669543D-01
MO Center= -3.7D-01, -1.3D-04, -4.2D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.933722 1 Sc pz 20 2.566190 1 Sc pz
22 2.252245 1 Sc py 19 1.970060 1 Sc py
118 1.865193 2 Cl pz 48 1.437019 1 Sc d 1
117 1.432265 2 Cl py 43 -1.275576 1 Sc d 1
45 -1.103472 1 Sc d -2 40 0.979566 1 Sc d -2
Vector 60 Occ=0.000000D+00 E= 3.670015D-01
MO Center= -3.7D-01, -1.4D-04, -6.2D-05, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.942247 1 Sc py 19 2.574438 1 Sc py
23 -2.258657 1 Sc pz 20 -1.976261 1 Sc pz
117 1.864444 2 Cl py 45 -1.436857 1 Sc d -2
118 -1.431726 2 Cl pz 40 1.275709 1 Sc d -2
48 -1.103348 1 Sc d 1 43 0.979657 1 Sc d 1
Vector 61 Occ=0.000000D+00 E= 3.911842D-01
MO Center= 6.4D-01, -2.1D-05, -7.5D-06, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.090649 1 Sc s 21 -5.205260 1 Sc px
18 -5.105837 1 Sc px 4 -4.220339 1 Sc s
115 -3.985995 2 Cl s 3 3.530824 1 Sc s
116 2.842893 2 Cl px 6 2.699559 1 Sc s
112 -2.257271 2 Cl px 24 1.563470 1 Sc px
Vector 62 Occ=0.000000D+00 E= 4.043688D-01
MO Center= -1.1D+00, 1.9D-04, 4.6D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.261922 1 Sc d 0 44 0.729142 1 Sc d 2
47 -0.662254 1 Sc d 0 41 -0.639135 1 Sc d -1
32 0.570088 1 Sc d 0 37 0.406392 1 Sc d 0
49 -0.381071 1 Sc d 2 46 0.335348 1 Sc d -1
34 0.329635 1 Sc d 2 31 -0.286112 1 Sc d -1
Vector 63 Occ=0.000000D+00 E= 4.062443D-01
MO Center= -1.0D+00, 3.2D-04, 1.4D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.491855 1 Sc d -1 46 -0.781642 1 Sc d -1
31 0.655757 1 Sc d -1 42 0.560122 1 Sc d 0
36 0.492431 1 Sc d -1 44 0.319018 1 Sc d 2
86 -0.319964 1 Sc g -3 47 -0.287009 1 Sc d 0
51 0.263557 1 Sc d -1 32 0.249339 1 Sc d 0
Vector 64 Occ=0.000000D+00 E= 4.116047D-01
MO Center= -7.0D-01, -7.0D-04, -2.6D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 15.076616 1 Sc px 18 14.621633 1 Sc px
5 4.728376 1 Sc s 7 -3.268913 1 Sc s
4 -2.430823 1 Sc s 116 -1.848436 2 Cl px
3 1.835987 1 Sc s 112 1.671527 2 Cl px
6 1.486781 1 Sc s 24 1.267639 1 Sc px
Vector 65 Occ=0.000000D+00 E= 4.200799D-01
MO Center= 2.5D-01, 7.0D-05, -1.2D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.552321 1 Sc py 19 6.443668 1 Sc py
23 -4.932634 1 Sc pz 20 -4.850702 1 Sc pz
113 -1.822014 2 Cl py 114 1.370935 2 Cl pz
117 1.163690 2 Cl py 118 -0.875904 2 Cl pz
85 0.520466 1 Sc g -4 110 0.421524 2 Cl py
Vector 66 Occ=0.000000D+00 E= 4.201186D-01
MO Center= 2.5D-01, 9.8D-05, 1.9D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.573585 1 Sc pz 20 6.462903 1 Sc pz
22 4.949358 1 Sc py 19 4.865868 1 Sc py
114 -1.820987 2 Cl pz 113 -1.370224 2 Cl py
118 1.165787 2 Cl pz 117 0.877564 2 Cl py
111 0.421671 2 Cl pz 90 0.408090 1 Sc g 1
Vector 67 Occ=0.000000D+00 E= 4.352535D-01
MO Center= -1.0D+00, -1.3D-05, -1.2D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.871818 1 Sc g -2 23 0.570462 1 Sc pz
20 0.545143 1 Sc pz 22 0.531187 1 Sc py
19 0.510171 1 Sc py 85 0.343160 1 Sc g -4
92 0.257600 1 Sc g 3 90 0.239779 1 Sc g 1
113 -0.059793 2 Cl py 118 0.059824 2 Cl pz
Vector 68 Occ=0.000000D+00 E= 4.353638D-01
MO Center= -1.0D+00, -5.2D-06, 7.4D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.693739 1 Sc g 3 90 0.629421 1 Sc g 1
22 -0.619958 1 Sc py 19 -0.592248 1 Sc py
23 0.570002 1 Sc pz 20 0.547089 1 Sc pz
87 -0.325426 1 Sc g -2 85 -0.133735 1 Sc g -4
117 -0.066843 2 Cl py 114 -0.063692 2 Cl pz
Vector 69 Occ=0.000000D+00 E= 4.492712D-01
MO Center= -1.0D+00, -3.9D-05, -1.3D-05, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.830784 1 Sc g -1 89 0.348134 1 Sc g 0
86 0.314172 1 Sc g -3 91 0.308704 1 Sc g 2
93 0.059898 1 Sc g 4 5 0.029886 1 Sc s
115 -0.029587 2 Cl s
Vector 70 Occ=0.000000D+00 E= 4.510431D-01
MO Center= -1.0D+00, -1.5D-05, -5.7D-06, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.961436 1 Sc px 18 0.876832 1 Sc px
89 0.648346 1 Sc g 0 91 0.596137 1 Sc g 2
5 0.517311 1 Sc s 88 -0.437673 1 Sc g -1
7 -0.334397 1 Sc s 4 -0.263490 1 Sc s
3 0.200935 1 Sc s 86 -0.165348 1 Sc g -3
Vector 71 Occ=0.000000D+00 E= 4.650001D-01
MO Center= -1.9D+00, 2.0D-04, 6.6D-05, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.032568 1 Sc s 115 -6.007606 2 Cl s
24 2.671077 1 Sc px 3 2.463254 1 Sc s
18 2.274181 1 Sc px 4 -2.053044 1 Sc s
44 1.668646 1 Sc d 2 7 1.444005 1 Sc s
6 1.299523 1 Sc s 99 -1.261776 2 Cl s
Vector 72 Occ=0.000000D+00 E= 4.803470D-01
MO Center= -1.3D+00, -9.9D-05, 1.7D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 13.799462 1 Sc py 19 12.597798 1 Sc py
23 -10.186763 1 Sc pz 20 -9.299347 1 Sc pz
113 1.355500 2 Cl py 114 -1.001211 2 Cl pz
40 -0.741913 1 Sc d -2 69 -0.712147 1 Sc f -3
16 0.685435 1 Sc py 45 -0.651191 1 Sc d -2
Vector 73 Occ=0.000000D+00 E= 4.804527D-01
MO Center= -1.3D+00, -1.1D-04, -9.0D-05, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 13.836985 1 Sc pz 20 12.633209 1 Sc pz
22 10.216148 1 Sc py 19 9.327086 1 Sc py
114 1.359568 2 Cl pz 113 1.004318 2 Cl py
43 0.740644 1 Sc d 1 17 0.687509 1 Sc pz
48 0.649380 1 Sc d 1 118 0.625796 2 Cl pz
Vector 74 Occ=0.000000D+00 E= 4.923141D-01
MO Center= -1.2D+00, 2.6D-04, 2.9D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 14.008396 1 Sc pz 20 13.453383 1 Sc pz
22 10.654092 1 Sc py 19 10.232370 1 Sc py
26 1.595245 1 Sc pz 25 1.213898 1 Sc py
118 -1.195558 2 Cl pz 117 -0.910296 2 Cl py
17 0.686385 1 Sc pz 16 0.522038 1 Sc py
Vector 75 Occ=0.000000D+00 E= 4.924738D-01
MO Center= -1.2D+00, 2.3D-04, -1.1D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.047446 1 Sc py 19 13.490224 1 Sc py
23 -10.683243 1 Sc pz 20 -10.259875 1 Sc pz
25 1.596943 1 Sc py 26 -1.215168 1 Sc pz
117 -1.196440 2 Cl py 118 0.910964 2 Cl pz
16 0.687930 1 Sc py 17 -0.523196 1 Sc pz
Vector 76 Occ=0.000000D+00 E= 5.077407D-01
MO Center= -1.3D+00, -2.5D-04, 1.2D-04, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.879492 1 Sc px 18 1.752868 1 Sc px
5 1.310416 1 Sc s 7 -0.921417 1 Sc s
116 0.852297 2 Cl px 99 0.829755 2 Cl s
63 0.748985 1 Sc f -2 3 0.646115 1 Sc s
49 -0.590349 1 Sc d 2 24 -0.505549 1 Sc px
Vector 77 Occ=0.000000D+00 E= 5.080917D-01
MO Center= -1.4D+00, -1.4D-04, -2.1D-04, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.622800 1 Sc px 18 4.325749 1 Sc px
5 3.290530 1 Sc s 7 -2.271527 1 Sc s
116 2.110923 2 Cl px 99 2.044986 2 Cl s
3 1.618308 1 Sc s 49 -1.465261 1 Sc d 2
24 -1.232267 1 Sc px 93 -0.967280 1 Sc g 4
Vector 78 Occ=0.000000D+00 E= 5.092211D-01
MO Center= -1.3D+00, -6.1D-05, -6.5D-05, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.635273 1 Sc f 1 68 0.501599 1 Sc f 3
93 0.350875 1 Sc g 4 89 -0.325499 1 Sc g 0
91 0.296976 1 Sc g 2 73 -0.259848 1 Sc f 1
126 -0.250309 2 Cl d 0 42 0.202925 1 Sc d 0
75 -0.172233 1 Sc f 3 128 -0.142009 2 Cl d 2
Vector 79 Occ=0.000000D+00 E= 5.543568D-01
MO Center= -1.0D+00, 6.2D-06, 2.6D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.949992 1 Sc f -1 23 0.622969 1 Sc pz
20 0.595895 1 Sc pz 22 0.486004 1 Sc py
19 0.462875 1 Sc py 71 -0.320125 1 Sc f -1
65 -0.301272 1 Sc f 0 62 0.244045 1 Sc f -3
67 -0.236244 1 Sc f 2 118 -0.121406 2 Cl pz
Vector 80 Occ=0.000000D+00 E= 5.543827D-01
MO Center= -1.0D+00, 2.8D-06, -2.5D-05, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.774117 1 Sc f 0 22 0.698571 1 Sc py
19 0.668592 1 Sc py 67 0.601563 1 Sc f 2
23 -0.544223 1 Sc pz 20 -0.518827 1 Sc pz
64 0.371200 1 Sc f -1 72 -0.246355 1 Sc f 0
74 -0.214646 1 Sc f 2 117 -0.137477 2 Cl py
Vector 81 Occ=0.000000D+00 E= 5.794292D-01
MO Center= 1.5D-01, -1.3D-05, 9.6D-06, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.319987 1 Sc py 19 5.895668 1 Sc py
23 -4.614302 1 Sc pz 20 -4.304478 1 Sc pz
117 2.438444 2 Cl py 118 -1.779819 2 Cl pz
45 -1.216120 1 Sc d -2 113 -1.021205 2 Cl py
25 -0.888565 1 Sc py 48 -0.887679 1 Sc d 1
Vector 82 Occ=0.000000D+00 E= 5.794841D-01
MO Center= 1.5D-01, -1.5D-05, -2.1D-05, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.298471 1 Sc pz 20 5.874305 1 Sc pz
22 4.597274 1 Sc py 19 4.287602 1 Sc py
118 2.440320 2 Cl pz 117 1.781276 2 Cl py
48 1.217156 1 Sc d 1 114 -1.020819 2 Cl pz
26 -0.890952 1 Sc pz 45 -0.888470 1 Sc d -2
Vector 83 Occ=0.000000D+00 E= 6.651616D-01
MO Center= 2.7D-01, -1.6D-05, -1.9D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.805231 2 Cl d -1 63 -0.662417 1 Sc f -2
86 -0.517902 1 Sc g -3 41 -0.215183 1 Sc d -1
120 0.199502 2 Cl d -1 88 0.195714 1 Sc g -1
31 -0.129712 1 Sc d -1 70 0.094483 1 Sc f -2
36 -0.074016 1 Sc d -1 21 -0.046284 1 Sc px
Vector 84 Occ=0.000000D+00 E= 6.654563D-01
MO Center= 2.7D-01, -2.9D-06, -4.5D-06, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.697933 2 Cl d 0 66 0.519801 1 Sc f 1
68 0.402517 1 Sc f 3 128 0.402870 2 Cl d 2
93 -0.369974 1 Sc g 4 89 0.312822 1 Sc g 0
91 -0.279689 1 Sc g 2 42 -0.184500 1 Sc d 0
121 0.172908 2 Cl d 0 32 -0.112449 1 Sc d 0
Vector 85 Occ=0.000000D+00 E= 6.733810D-01
MO Center= 1.6D+00, -6.2D-06, -2.2D-06, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 24.385016 1 Sc px 115 23.174087 2 Cl s
5 -16.165657 1 Sc s 18 15.701154 1 Sc px
7 -8.028772 1 Sc s 3 -7.558667 1 Sc s
24 -6.878989 1 Sc px 112 -4.793675 2 Cl px
4 3.625707 1 Sc s 49 -3.621893 1 Sc d 2
Vector 86 Occ=0.000000D+00 E= 7.389060D-01
MO Center= -1.3D-01, -5.3D-05, -2.0D-05, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 40.858364 1 Sc px 18 35.111457 1 Sc px
115 15.070162 2 Cl s 5 -14.360515 1 Sc s
3 -6.032190 1 Sc s 4 5.143568 1 Sc s
7 -4.228740 1 Sc s 24 -3.932890 1 Sc px
6 -3.409125 1 Sc s 49 -2.987777 1 Sc d 2
Vector 87 Occ=0.000000D+00 E= 9.019113D-01
MO Center= 8.9D-02, 3.7D-06, 1.0D-05, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.791477 2 Cl pz 113 1.368676 2 Cl py
23 1.275411 1 Sc pz 43 1.233181 1 Sc d 1
22 0.974523 1 Sc py 33 0.938572 1 Sc d 1
40 -0.942142 1 Sc d -2 67 -0.839006 1 Sc f 2
62 -0.784434 1 Sc f -3 127 0.778611 2 Cl d 1
Vector 88 Occ=0.000000D+00 E= 9.019931D-01
MO Center= 8.9D-02, 1.4D-06, -8.2D-06, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.791487 2 Cl py 114 -1.368682 2 Cl pz
22 1.277958 1 Sc py 40 -1.233346 1 Sc d -2
62 -1.027262 1 Sc f -3 23 -0.976397 1 Sc pz
30 -0.938690 1 Sc d -2 43 -0.942265 1 Sc d 1
124 -0.778572 2 Cl d -2 33 -0.717151 1 Sc d 1
Vector 89 Occ=0.000000D+00 E= 9.452281D-01
MO Center= -2.4D-01, -3.8D-05, -1.4D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 22.234298 1 Sc px 18 15.270398 1 Sc px
115 14.425815 2 Cl s 5 -13.416370 1 Sc s
3 -5.602292 1 Sc s 7 -4.463267 1 Sc s
24 -4.267145 1 Sc px 4 3.932730 1 Sc s
44 -2.765192 1 Sc d 2 99 2.744734 2 Cl s
Vector 90 Occ=0.000000D+00 E= 1.319176D+00
MO Center= 5.4D-01, -3.5D-05, -1.3D-05, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -15.144731 2 Cl s 5 14.859789 1 Sc s
21 -13.531126 1 Sc px 99 -8.867056 2 Cl s
3 6.567130 1 Sc s 112 4.620540 2 Cl px
44 4.493138 1 Sc d 2 24 4.367560 1 Sc px
7 4.189328 1 Sc s 34 3.753056 1 Sc d 2
Vector 91 Occ=0.000000D+00 E= 1.347132D+00
MO Center= -1.0D+00, 5.4D-03, -3.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.328677 1 Sc d 1 43 1.156365 1 Sc d 1
35 -1.136595 1 Sc d -2 40 -0.989183 1 Sc d -2
37 0.854058 1 Sc d 0 33 0.736158 1 Sc d 1
42 0.695876 1 Sc d 0 30 -0.629719 1 Sc d -2
39 0.492514 1 Sc d 2 32 0.437304 1 Sc d 0
Vector 92 Occ=0.000000D+00 E= 1.347171D+00
MO Center= -1.0D+00, -4.4D-03, 4.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.390459 1 Sc d 0 42 1.132661 1 Sc d 0
38 -0.979150 1 Sc d 1 43 -0.852141 1 Sc d 1
39 0.802995 1 Sc d 2 32 0.711753 1 Sc d 0
44 0.654109 1 Sc d 2 33 -0.542478 1 Sc d 1
35 0.483127 1 Sc d -2 36 -0.471680 1 Sc d -1
Vector 93 Occ=0.000000D+00 E= 1.347401D+00
MO Center= -1.0D+00, -9.3D-04, -1.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.634277 1 Sc d -2 40 1.422048 1 Sc d -2
38 1.213301 1 Sc d 1 43 1.055740 1 Sc d 1
30 0.905241 1 Sc d -2 33 0.672057 1 Sc d 1
45 -0.433728 1 Sc d -2 113 -0.350893 2 Cl py
48 -0.322003 1 Sc d 1 117 0.309982 2 Cl py
Vector 94 Occ=0.000000D+00 E= 1.360608D+00
MO Center= -1.0D+00, -7.5D-05, -2.9D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.891212 1 Sc d -1 41 1.530016 1 Sc d -1
31 0.966052 1 Sc d -1 37 0.485202 1 Sc d 0
46 -0.446406 1 Sc d -1 42 0.388027 1 Sc d 0
39 0.283534 1 Sc d 2 32 0.243276 1 Sc d 0
44 0.237608 1 Sc d 2 34 0.152870 1 Sc d 2
Vector 95 Occ=0.000000D+00 E= 1.482775D+00
MO Center= -3.6D-01, -2.1D-05, -8.4D-06, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.840820 2 Cl s 5 1.704656 1 Sc s
39 -1.407035 1 Sc d 2 112 1.266481 2 Cl px
21 -1.067726 1 Sc px 98 0.984979 2 Cl s
37 0.811414 1 Sc d 0 6 0.804720 1 Sc s
3 0.800705 1 Sc s 116 -0.766004 2 Cl px
Vector 96 Occ=0.000000D+00 E= 1.642520D+00
MO Center= -1.0D+00, -1.0D-03, -1.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 41.966042 1 Sc pz 20 41.565885 1 Sc pz
22 31.670728 1 Sc py 19 31.368741 1 Sc py
26 0.606499 1 Sc pz 25 0.457709 1 Sc py
17 -0.317067 1 Sc pz 118 0.250896 2 Cl pz
16 -0.239284 1 Sc py 29 -0.208641 1 Sc pz
Vector 97 Occ=0.000000D+00 E= 1.643095D+00
MO Center= -1.0D+00, -9.0D-04, 6.8D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 41.959356 1 Sc py 19 41.559435 1 Sc py
23 -31.666002 1 Sc pz 20 -31.364190 1 Sc pz
25 0.606246 1 Sc py 26 -0.457524 1 Sc pz
16 -0.317287 1 Sc py 117 0.250929 2 Cl py
17 0.239450 1 Sc pz 28 -0.208573 1 Sc py
Vector 98 Occ=0.000000D+00 E= 1.659427D+00
MO Center= -1.7D+00, 2.1D-03, 7.6D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 54.478362 1 Sc px 18 52.573112 1 Sc px
115 4.758143 2 Cl s 7 -3.417940 1 Sc s
6 3.101270 1 Sc s 5 3.072081 1 Sc s
4 -1.992964 1 Sc s 3 0.976647 1 Sc s
49 -0.867444 1 Sc d 2 116 -0.806702 2 Cl px
Vector 99 Occ=0.000000D+00 E= 1.782107D+00
MO Center= -9.9D-01, 7.4D-06, 2.7D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.652195 1 Sc g 4 80 -0.553758 1 Sc g 0
82 0.491264 1 Sc g 2 77 -0.277525 1 Sc g -3
93 -0.140241 1 Sc g 4 89 0.119127 1 Sc g 0
91 -0.105604 1 Sc g 2 79 0.099800 1 Sc g -1
86 0.059712 1 Sc g -3 121 -0.057097 2 Cl d 0
Vector 100 Occ=0.000000D+00 E= 1.789045D+00
MO Center= -9.9D-01, 3.2D-05, 1.2D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.921534 1 Sc g -3 79 -0.351760 1 Sc g -1
86 -0.197417 1 Sc g -3 84 0.194153 1 Sc g 4
80 -0.161862 1 Sc g 0 82 0.151851 1 Sc g 2
21 0.094445 1 Sc px 18 0.080084 1 Sc px
88 0.075421 1 Sc g -1 120 -0.066855 2 Cl d -1
Vector 101 Occ=0.000000D+00 E= 1.802785D+00
MO Center= -1.0D+00, -1.5D-05, 1.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.707545 1 Sc g 3 81 0.655030 1 Sc g 1
22 -0.342943 1 Sc py 19 -0.340966 1 Sc py
78 -0.330899 1 Sc g -2 23 0.252287 1 Sc pz
20 0.250800 1 Sc pz 92 -0.163273 1 Sc g 3
76 -0.159343 1 Sc g -4 90 -0.151293 1 Sc g 1
Vector 102 Occ=0.000000D+00 E= 1.802846D+00
MO Center= -1.0D+00, -1.6D-05, -1.2D-05, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.894524 1 Sc g -2 76 0.360138 1 Sc g -4
23 0.299299 1 Sc pz 20 0.297564 1 Sc pz
81 0.263403 1 Sc g 1 83 0.255596 1 Sc g 3
22 0.219664 1 Sc py 19 0.218359 1 Sc py
87 -0.206448 1 Sc g -2 85 -0.083226 1 Sc g -4
Vector 103 Occ=0.000000D+00 E= 1.811225D+00
MO Center= -9.9D-01, 7.7D-06, 3.0D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.797989 1 Sc px 18 4.324510 1 Sc px
5 -2.271477 1 Sc s 115 1.257949 2 Cl s
6 -0.953750 1 Sc s 3 -0.928845 1 Sc s
4 0.879194 1 Sc s 80 -0.664491 1 Sc g 0
82 -0.534852 1 Sc g 2 79 0.512517 1 Sc g -1
Vector 104 Occ=0.000000D+00 E= 1.814612D+00
MO Center= -1.0D+00, 1.6D-05, 6.2D-06, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.815124 1 Sc g -1 80 0.406703 1 Sc g 0
82 0.368503 1 Sc g 2 77 0.306400 1 Sc g -3
88 -0.187329 1 Sc g -1 89 -0.093577 1 Sc g 0
91 -0.084581 1 Sc g 2 21 -0.075610 1 Sc px
84 0.073338 1 Sc g 4 86 -0.070448 1 Sc g -3
Vector 105 Occ=0.000000D+00 E= 1.843389D+00
MO Center= -5.3D-01, -1.0D-04, -3.9D-05, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 36.970680 1 Sc px 18 33.262741 1 Sc px
5 -18.832262 1 Sc s 115 9.987081 2 Cl s
6 -8.078263 1 Sc s 3 -7.678693 1 Sc s
4 7.351876 1 Sc s 24 -2.573434 1 Sc px
116 -2.280880 2 Cl px 49 -1.545975 1 Sc d 2
Vector 106 Occ=0.000000D+00 E= 1.878450D+00
MO Center= -6.7D-01, -2.0D-05, -8.8D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.228883 1 Sc pz 20 6.192755 1 Sc pz
22 4.691281 1 Sc py 19 4.664073 1 Sc py
81 0.590297 1 Sc g 1 118 0.579415 2 Cl pz
76 0.550109 1 Sc g -4 83 -0.536437 1 Sc g 3
117 0.436391 2 Cl py 108 -0.343529 2 Cl pz
Vector 107 Occ=0.000000D+00 E= 1.878858D+00
MO Center= -6.7D-01, -2.0D-05, -6.3D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.236953 1 Sc py 19 6.200796 1 Sc py
23 -4.697468 1 Sc pz 20 -4.670237 1 Sc pz
76 0.741075 1 Sc g -4 117 0.579623 2 Cl py
118 -0.436551 2 Cl pz 81 -0.425605 1 Sc g 1
83 0.425326 1 Sc g 3 107 -0.343759 2 Cl py
Vector 108 Occ=0.000000D+00 E= 2.035188D+00
MO Center= -9.8D-01, 3.6D-05, 1.3D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.803762 1 Sc f 1 61 0.622634 1 Sc f 3
66 -0.320246 1 Sc f 1 56 0.297713 1 Sc f -2
68 -0.248105 1 Sc f 3 63 -0.118554 1 Sc f -2
73 0.083171 1 Sc f 1 121 -0.067920 2 Cl d 0
75 0.064404 1 Sc f 3 123 -0.039207 2 Cl d 2
Vector 109 Occ=0.000000D+00 E= 2.048661D+00
MO Center= -9.8D-01, 2.2D-04, 8.0D-05, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.016539 1 Sc f -2 63 -0.401928 1 Sc f -2
59 -0.240921 1 Sc f 1 21 -0.181121 1 Sc px
61 -0.175037 1 Sc f 3 18 -0.150895 1 Sc px
70 0.104674 1 Sc f -2 66 0.098525 1 Sc f 1
120 0.080576 2 Cl d -1 5 0.075863 1 Sc s
Vector 110 Occ=0.000000D+00 E= 2.057043D+00
MO Center= -1.0D+00, -6.2D-05, 6.6D-05, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 0.839043 1 Sc f 0 19 -0.580426 1 Sc py
22 -0.554924 1 Sc py 60 0.512822 1 Sc f 2
20 0.427629 1 Sc pz 23 0.408715 1 Sc pz
65 -0.348856 1 Sc f 0 57 0.324088 1 Sc f -1
55 0.234037 1 Sc f -3 67 -0.176347 1 Sc f 2
Vector 111 Occ=0.000000D+00 E= 2.057197D+00
MO Center= -9.9D-01, -7.3D-05, -1.1D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.923721 1 Sc f -1 20 -0.516725 1 Sc pz
23 -0.493159 1 Sc pz 19 -0.379836 1 Sc py
58 -0.376923 1 Sc f 0 22 -0.362366 1 Sc py
64 -0.355426 1 Sc f -1 55 0.341323 1 Sc f -3
65 0.171861 1 Sc f 0 62 -0.162130 1 Sc f -3
Vector 112 Occ=0.000000D+00 E= 2.087232D+00
MO Center= -1.0D+00, -3.0D-03, -4.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.815532 1 Sc px 18 2.552799 1 Sc px
5 -0.895468 1 Sc s 60 0.693921 1 Sc f 2
115 0.583282 2 Cl s 55 0.568251 1 Sc f -3
114 0.549449 2 Cl pz 58 -0.463574 1 Sc f 0
20 -0.454876 1 Sc pz 67 -0.449398 1 Sc f 2
Vector 113 Occ=0.000000D+00 E= 2.087303D+00
MO Center= -4.7D-01, 2.7D-03, 4.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 22.792318 1 Sc px 18 20.688442 1 Sc px
5 -7.230912 1 Sc s 115 4.688054 2 Cl s
4 2.867412 1 Sc s 3 -2.850711 1 Sc s
6 -2.683172 1 Sc s 24 -1.269313 1 Sc px
7 -1.023648 1 Sc s 49 -0.982345 1 Sc d 2
Vector 114 Occ=0.000000D+00 E= 2.087893D+00
MO Center= -1.0D+00, 2.9D-04, -2.7D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.794789 1 Sc f -3 60 -0.602647 1 Sc f 2
113 0.552224 2 Cl py 62 -0.530124 1 Sc f -3
117 -0.446304 2 Cl py 19 -0.422071 1 Sc py
114 -0.415157 2 Cl pz 67 0.369880 1 Sc f 2
40 -0.361592 1 Sc d -2 118 0.335526 2 Cl pz
Vector 115 Occ=0.000000D+00 E= 2.120255D+00
MO Center= -4.9D-01, -7.4D-05, -2.9D-05, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.647596 1 Sc px 21 8.705313 1 Sc px
115 -8.116234 2 Cl s 99 -5.020317 2 Cl s
5 3.785148 1 Sc s 7 2.941052 1 Sc s
112 2.888737 2 Cl px 44 2.570167 1 Sc d 2
34 2.315770 1 Sc d 2 24 2.261238 1 Sc px
Vector 116 Occ=0.000000D+00 E= 2.342708D+00
MO Center= 1.3D+00, -6.9D-07, -6.7D-07, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.727808 2 Cl pz 108 -1.517071 2 Cl pz
23 -1.483661 1 Sc pz 20 -1.417948 1 Sc pz
110 1.308705 2 Cl py 107 -1.149085 2 Cl py
22 -1.123780 1 Sc py 114 -1.113643 2 Cl pz
19 -1.074007 1 Sc py 113 -0.843515 2 Cl py
Vector 117 Occ=0.000000D+00 E= 2.342733D+00
MO Center= 1.3D+00, -6.7D-07, 4.7D-08, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.727720 2 Cl py 107 -1.516984 2 Cl py
22 -1.484836 1 Sc py 19 -1.419080 1 Sc py
111 -1.308639 2 Cl pz 108 1.149019 2 Cl pz
23 1.124663 1 Sc pz 113 -1.113657 2 Cl py
20 1.074857 1 Sc pz 114 0.843524 2 Cl pz
Vector 118 Occ=0.000000D+00 E= 2.451907D+00
MO Center= 1.2D+00, 1.1D-06, 7.1D-07, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.940169 2 Cl d 0 126 -0.705955 2 Cl d 0
123 0.542812 2 Cl d 2 128 -0.407591 2 Cl d 2
120 -0.220305 2 Cl d -1 125 0.165412 2 Cl d -1
66 -0.132635 1 Sc f 1 93 0.115697 1 Sc g 4
68 -0.102754 1 Sc f 3 42 0.098005 1 Sc d 0
Vector 119 Occ=0.000000D+00 E= 2.452032D+00
MO Center= 1.2D+00, 3.4D-06, 1.2D-06, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.085405 2 Cl d -1 125 -0.815134 2 Cl d -1
121 0.190690 2 Cl d 0 63 0.168452 1 Sc f -2
86 0.163246 1 Sc g -3 126 -0.143194 2 Cl d 0
41 0.113516 1 Sc d -1 123 0.110157 2 Cl d 2
56 -0.093757 1 Sc f -2 128 -0.082774 2 Cl d 2
Vector 120 Occ=0.000000D+00 E= 2.672958D+00
MO Center= 9.1D-01, -3.3D-06, -1.7D-06, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 16.924813 1 Sc px 21 15.554482 1 Sc px
99 -2.895350 2 Cl s 109 2.092607 2 Cl px
6 -2.044028 1 Sc s 5 -2.009367 1 Sc s
44 1.353596 1 Sc d 2 4 1.252965 1 Sc s
115 1.207689 2 Cl s 34 1.131401 1 Sc d 2
Vector 121 Occ=0.000000D+00 E= 2.685572D+00
MO Center= 1.0D+00, 6.4D-07, 2.1D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.501477 1 Sc pz 23 2.043062 1 Sc pz
19 1.896650 1 Sc py 22 1.549075 1 Sc py
127 -0.987726 2 Cl d 1 122 0.865045 2 Cl d 1
124 0.748905 2 Cl d -2 119 -0.655887 2 Cl d -2
114 -0.628312 2 Cl pz 43 -0.620808 1 Sc d 1
Vector 122 Occ=0.000000D+00 E= 2.685608D+00
MO Center= 1.0D+00, -3.9D-08, -1.5D-06, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.502136 1 Sc py 22 2.043726 1 Sc py
20 -1.897145 1 Sc pz 23 -1.549572 1 Sc pz
124 0.987737 2 Cl d -2 119 -0.865018 2 Cl d -2
127 0.748913 2 Cl d 1 122 -0.655866 2 Cl d 1
113 -0.628260 2 Cl py 40 0.620832 1 Sc d -2
Vector 123 Occ=0.000000D+00 E= 3.132153D+00
MO Center= 5.0D-01, -7.7D-06, -2.9D-06, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 17.444004 1 Sc px 21 11.925362 1 Sc px
99 -6.414856 2 Cl s 115 -5.312680 2 Cl s
109 3.536258 2 Cl px 5 2.613735 1 Sc s
34 2.480587 1 Sc d 2 44 2.247640 1 Sc d 2
7 2.086311 1 Sc s 112 2.022769 2 Cl px
Vector 124 Occ=0.000000D+00 E= 9.878553D+00
MO Center= 1.3D+00, -6.4D-09, -2.9D-09, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.245357 2 Cl s 99 2.901198 2 Cl s
96 -2.690942 2 Cl s 98 -2.315529 2 Cl s
115 2.122811 2 Cl s 5 -2.053898 1 Sc s
21 1.444259 1 Sc px 112 -1.169827 2 Cl px
3 -0.977332 1 Sc s 44 -0.820214 1 Sc d 2
Vector 125 Occ=0.000000D+00 E= 2.602763D+01
MO Center= 1.2D+00, 1.1D-08, 1.7D-08, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.757590 2 Cl pz 102 2.735728 2 Cl pz
104 2.089195 2 Cl py 101 2.072632 2 Cl py
108 -1.968225 2 Cl pz 107 -1.491159 2 Cl py
111 1.076438 2 Cl pz 110 0.815527 2 Cl py
114 -0.481766 2 Cl pz 118 0.458743 2 Cl pz
Vector 126 Occ=0.000000D+00 E= 2.602764D+01
MO Center= 1.2D+00, 8.1D-09, -8.9D-09, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.757590 2 Cl py 101 2.735728 2 Cl py
105 -2.089195 2 Cl pz 102 -2.072632 2 Cl pz
107 -1.968225 2 Cl py 108 1.491159 2 Cl pz
110 1.076438 2 Cl py 111 -0.815527 2 Cl pz
113 -0.481766 2 Cl py 117 0.458743 2 Cl py
Vector 127 Occ=0.000000D+00 E= 2.744343D+01
MO Center= 1.2D+00, -5.3D-08, -2.0D-08, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 6.198044 1 Sc px 21 4.166627 1 Sc px
100 3.607122 2 Cl px 103 3.589367 2 Cl px
106 -2.868406 2 Cl px 99 -2.636569 2 Cl s
109 2.274728 2 Cl px 115 -1.538395 2 Cl s
5 1.252146 1 Sc s 34 1.052148 1 Sc d 2
Vector 128 Occ=0.000000D+00 E= 2.159095D+02
MO Center= 1.2D+00, -9.3D-11, -2.5D-11, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.920085 2 Cl s 94 -1.542774 2 Cl s
96 -1.464637 2 Cl s 97 1.012986 2 Cl s
99 0.657292 2 Cl s 98 -0.526616 2 Cl s
115 0.485605 2 Cl s 5 -0.468016 1 Sc s
21 0.314972 1 Sc px 112 -0.259903 2 Cl px
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 8 9 10
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 14 15 16 17 18 24 19
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.979 0.995
alpha 21 22 23 24 25 26 27 28 29 30
beta 20 21 22 23 25 26 27 28 29 30
overlap 1.000 1.000 1.000 0.993 0.999 0.994 0.994 0.999 0.967 0.971
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 40 37 38 39
overlap 0.988 0.995 0.998 0.966 0.970 0.999 0.846 0.878 0.997 0.997
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.977 0.987 0.999 0.982 0.984 0.983 0.982 0.983 1.000 0.999
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 60 59
overlap 0.999 0.999 0.999 0.999 1.000 1.000 0.981 0.996 0.999 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 63 61 62 64 65 66 67 68 69 70
overlap 0.973 0.990 0.990 0.990 0.993 0.992 0.991 0.991 0.999 0.978
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 72 73 75 74 76 77 78 79 80
overlap 0.982 0.894 0.897 0.880 0.884 0.923 0.934 0.985 0.983 0.981
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 88 87 89 94
overlap 0.994 0.995 0.946 0.947 1.000 1.000 0.999 0.999 1.000 0.999
alpha 91 92 93 94 95 96 97 98 99 100
beta 90 91 93 92 95 96 97 98 100 99
overlap 1.000 0.854 0.993 0.847 0.999 0.991 0.991 0.999 1.000 0.983
alpha 101 102 103 104 105 106 107 108 109 110
beta 104 102 101 103 105 106 107 109 111 110
overlap 0.983 0.992 0.991 0.969 0.969 0.991 0.990 1.000 0.953 0.948
alpha 111 112 113 114 115 116 117 118 119 120
beta 108 112 114 113 115 116 117 119 118 120
overlap 1.000 0.949 0.948 0.992 0.998 1.000 1.000 0.995 0.995 1.000
alpha 121 122 123 124 125 126 127 128
beta 121 122 123 124 125 126 127 128
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7510 (Exact = 0.7500)
center of mass
--------------
x = -0.04154372 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 350.143476184825 0.000000000000
0.000000000000 0.000000000000 350.143476184825
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -19.000000 -18.000000 38.000000
1 1 0 0 -4.369621 -1.207290 -3.162331 0.000000
1 0 1 0 -0.000510 -0.000431 -0.000080 0.000000
1 0 0 1 -0.000177 -0.000147 -0.000030 0.000000
2 2 0 0 -11.248781 -91.236706 -87.253482 167.241407
2 1 1 0 0.002701 0.002908 -0.000207 0.000000
2 1 0 1 0.000950 0.001028 -0.000078 0.000000
2 0 2 0 -17.255115 -9.444310 -7.810804 0.000000
2 0 1 1 0.037873 0.038406 -0.000533 0.000000
2 0 0 2 -17.233298 -9.422193 -7.811105 0.000000
Task times cpu: 926.0s wall: 978.6s
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-162755.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 19 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.429991126789448
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-162755.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 20 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.417858835558441
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-162755.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 18 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.265279481071632
Task times cpu: 0.6s wall: 0.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-162755.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 19 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.373052924684904
Task times cpu: 0.6s wall: 0.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 54
current total bytes 0 0
maximum total bytes 110808 96764072
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. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
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, 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: 928.4s wall: 985.9s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME