argument 1 = pd26.nw
======================== echo of input deck ========================
echo
start Pd26sto
scratch_dir /home/Else/Nwchem
permanent_dir /home/Else/Nwchem
memory stack 20000 mb heap 10000 mb global 40000 mb noverify
charge 0
title Pd26
geometry
Pd 0.0000000 0.0000000 -2.3898578
Pd -2.3559749 1.3484216 -2.2197693
Pd -2.3559749 -1.3484216 -2.2197693
Pd 0.0102201 -2.7145449 -2.2197693
Pd 2.3457548 -1.3661234 -2.2197693
Pd 2.3457548 1.3661234 -2.2197693
Pd 0.0102201 2.7145449 -2.2197693
Pd -1.5538225 0.0000000 0.0000000
Pd -1.6177914 -2.8020968 0.0000000
Pd 0.7769112 -1.3456498 0.0000000
Pd 0.7769112 1.3456498 0.0000000
Pd -1.6177914 2.8020968 0.0000000
Pd -3.8963130 1.3540399 0.0000000
Pd -3.8963130 -1.3540399 0.0000000
Pd 3.1207894 -2.6972861 0.0000000
Pd 3.1207894 2.6972861 0.0000000
Pd 3.2355827 0.0000000 0.0000000
Pd 0.7755236 -4.0513260 0.0000000
Pd 0.7755236 4.0513260 0.0000000
Pd 0.0000000 0.0000000 2.3898578
Pd -2.3559749 1.3484216 2.2197693
Pd -2.3559749 -1.3484216 2.2197693
Pd 0.0102201 -2.7145449 2.2197693
Pd 2.3457548 -1.3661234 2.2197693
Pd 2.3457548 1.3661234 2.2197693
Pd 0.0102201 2.7145449 2.2197693
end
BASIS "ao basis" PRINT
Pd S
4545.1602690 0.1543289673
827.9066168 0.5353281423
224.0638402 0.4446345422
Pd SP
396.4889433 -0.0999672292 0.1559162750
92.13550365 0.3995128261 0.6076837186
29.96532535 0.7001154689 0.3919573931
Pd SP
46.41945097 -0.2277635023 0.0049515111
14.15941211 0.2175436044 0.5777664691
5.463141383 0.9166769611 0.4846460366
Pd SP
4.919104589 -0.3306100626 -0.1283927634
1.915473830 0.0576109533 0.5852047641
0.8431962954 1.1557874500 0.5439442040
Pd SP
0.4370804803 -0.3842642607 -0.3481691526
0.2353408164 -0.1972567438 0.6290323690
0.1039541771 1.3754955120 0.6662832743
Pd D
46.41945097 0.2197679508
14.15941211 0.6555473627
5.463141383 0.2865732590
Pd D
3.025977448 0.1250662138
1.178299934 0.6686785577
0.5186905316 0.3052468245
END
dft
direct
rodft
grid xfine
xc PBE0
mult 9
maxiter 999
sym D3h
smear
convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4 lshift 0.5
end
set quickguess t
task dft optimize
====================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
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 = localhost.localdomain
program = nwchem
date = Tue Nov 29 19:48:13 2016
compiled = Fri_Oct_21_11:53:36_2016
source = /opt/nwchem-6.6
nwchem branch = 6.6
nwchem revision = 27746
ga revision = 10594
input = pd26.nw
prefix = Pd26sto.
data base = /home/Else/Nwchem/Pd26sto.db
status = startup
nproc = 16
time left = -1s
Memory information
------------------
heap = 1310720000 doubles = 10000.0 Mbytes
stack = 2621439997 doubles = 20000.0 Mbytes
global = 5242880000 doubles = 40000.0 Mbytes (distinct from heap & stack)
total = 9175039997 doubles = 70000.0 Mbytes
verify = no
hardfail = no
Directory information
---------------------
0 permanent = /home/Else/Nwchem
0 scratch = /home/Else/Nwchem
NWChem Input Module
-------------------
Pd26
----
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
D3H symmetry detected
------
auto-z
------
warning. autoz generated 9 bonds for atom 1
warning. autoz generated 12 bonds for atom 8
warning. autoz generated 8 bonds for atom 9
warning. autoz generated 12 bonds for atom 10
warning. autoz generated 12 bonds for atom 11
warning. autoz generated 8 bonds for atom 12
warning. autoz generated 8 bonds for atom 17
warning. autoz generated 9 bonds for atom 20
autoz: too many torsions
1 autoz failed with cvr_scaling = 1.2 changing to 1.3
warning. autoz generated 9 bonds for atom 1
warning. autoz generated 12 bonds for atom 8
warning. autoz generated 8 bonds for atom 9
warning. autoz generated 12 bonds for atom 10
warning. autoz generated 12 bonds for atom 11
warning. autoz generated 8 bonds for atom 12
warning. autoz generated 8 bonds for atom 17
warning. autoz generated 9 bonds for atom 20
autoz: too many torsions
2 autoz failed with cvr_scaling = 1.3 changing to 1.4
warning. autoz generated 9 bonds for atom 1
warning. autoz generated 8 bonds for atom 2
warning. autoz generated 8 bonds for atom 3
warning. autoz generated 8 bonds for atom 4
warning. autoz generated 8 bonds for atom 5
warning. autoz generated 8 bonds for atom 6
warning. autoz generated 8 bonds for atom 7
warning. autoz generated 16 bonds for atom 8
warning. autoz generated 8 bonds for atom 9
warning. autoz generated 16 bonds for atom 10
warning. autoz generated 16 bonds for atom 11
warning. autoz generated 8 bonds for atom 12
warning. autoz generated 7 bonds for atom 13
warning. autoz generated 7 bonds for atom 14
warning. autoz generated 7 bonds for atom 15
warning. autoz generated 7 bonds for atom 16
warning. autoz generated 8 bonds for atom 17
warning. autoz generated 7 bonds for atom 18
warning. autoz generated 7 bonds for atom 19
warning. autoz generated 9 bonds for atom 20
warning. autoz generated 8 bonds for atom 21
warning. autoz generated 8 bonds for atom 22
warning. autoz generated 8 bonds for atom 23
warning. autoz generated 8 bonds for atom 24
warning. autoz generated 8 bonds for atom 25
warning. autoz generated 8 bonds for atom 26
autoz: too many torsions
3 autoz failed with cvr_scaling = 1.4 changing to 1.5
warning. autoz generated 12 bonds for atom 1
warning. autoz generated 8 bonds for atom 2
warning. autoz generated 8 bonds for atom 3
warning. autoz generated 8 bonds for atom 4
warning. autoz generated 8 bonds for atom 5
warning. autoz generated 8 bonds for atom 6
warning. autoz generated 8 bonds for atom 7
warning. autoz generated 16 bonds for atom 8
warning. autoz generated 10 bonds for atom 9
warning. autoz generated 16 bonds for atom 10
warning. autoz generated 16 bonds for atom 11
warning. autoz generated 10 bonds for atom 12
warning. autoz generated 7 bonds for atom 13
warning. autoz generated 7 bonds for atom 14
warning. autoz generated 7 bonds for atom 15
warning. autoz generated 7 bonds for atom 16
warning. autoz generated 10 bonds for atom 17
warning. autoz generated 7 bonds for atom 18
warning. autoz generated 7 bonds for atom 19
warning. autoz generated 12 bonds for atom 20
warning. autoz generated 8 bonds for atom 21
warning. autoz generated 8 bonds for atom 22
warning. autoz generated 8 bonds for atom 23
warning. autoz generated 8 bonds for atom 24
warning. autoz generated 8 bonds for atom 25
warning. autoz generated 8 bonds for atom 26
autoz: too many torsions
4 autoz failed with cvr_scaling = 1.5 changing to 1.6
warning. autoz generated 12 bonds for atom 1
warning. autoz generated 9 bonds for atom 2
warning. autoz generated 9 bonds for atom 3
warning. autoz generated 9 bonds for atom 4
warning. autoz generated 9 bonds for atom 5
warning. autoz generated 9 bonds for atom 6
warning. autoz generated 9 bonds for atom 7
warning. autoz generated 16 bonds for atom 8
warning. autoz generated 10 bonds for atom 9
warning. autoz generated 16 bonds for atom 10
warning. autoz generated 16 bonds for atom 11
warning. autoz generated 10 bonds for atom 12
warning. autoz generated 7 bonds for atom 13
warning. autoz generated 7 bonds for atom 14
warning. autoz generated 7 bonds for atom 15
warning. autoz generated 7 bonds for atom 16
warning. autoz generated 10 bonds for atom 17
warning. autoz generated 7 bonds for atom 18
warning. autoz generated 7 bonds for atom 19
warning. autoz generated 12 bonds for atom 20
warning. autoz generated 9 bonds for atom 21
warning. autoz generated 9 bonds for atom 22
warning. autoz generated 9 bonds for atom 23
warning. autoz generated 9 bonds for atom 24
warning. autoz generated 9 bonds for atom 25
warning. autoz generated 9 bonds for atom 26
autoz: too many torsions
5 autoz failed with cvr_scaling = 1.6 changing to 1.7
warning. autoz generated 12 bonds for atom 1
warning. autoz generated 13 bonds for atom 2
warning. autoz generated 13 bonds for atom 3
warning. autoz generated 13 bonds for atom 4
warning. autoz generated 13 bonds for atom 5
warning. autoz generated 13 bonds for atom 6
warning. autoz generated 13 bonds for atom 7
warning. autoz generated 22 bonds for atom 8
warning. autoz generated 10 bonds for atom 9
warning. autoz generated 22 bonds for atom 10
warning. autoz generated 22 bonds for atom 11
warning. autoz generated 10 bonds for atom 12
warning. autoz generated 10 bonds for atom 13
warning. autoz generated 10 bonds for atom 14
warning. autoz generated 10 bonds for atom 15
warning. autoz generated 10 bonds for atom 16
warning. autoz generated 10 bonds for atom 17
warning. autoz generated 10 bonds for atom 18
warning. autoz generated 10 bonds for atom 19
warning. autoz generated 12 bonds for atom 20
warning. autoz generated 13 bonds for atom 21
warning. autoz generated 13 bonds for atom 22
warning. autoz generated 13 bonds for atom 23
warning. autoz generated 13 bonds for atom 24
warning. autoz generated 13 bonds for atom 25
warning. autoz generated 13 bonds for atom 26
autoz: too many torsions
AUTOZ failed to generate good internal coordinates.
Cartesian coordinates will be used in optimizations.
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pd 46.0000 0.00000000 0.00000000 -2.38985780
2 Pd 46.0000 -2.61940388 -0.71244780 -2.21976930
3 Pd 46.0000 -0.71244780 -2.61940388 -2.21976930
4 Pd 46.0000 1.92669984 -1.91224641 -2.21976930
5 Pd 46.0000 2.62469421 0.69270405 -2.21976930
6 Pd 46.0000 0.69270405 2.62469421 -2.21976930
7 Pd 46.0000 -1.91224641 1.92669984 -2.21976930
8 Pd 46.0000 -1.09871843 -1.09871843 0.00000000
9 Pd 46.0000 0.83743043 -3.12533290 0.00000000
10 Pd 46.0000 1.50087729 -0.40215886 0.00000000
11 Pd 46.0000 -0.40215886 1.50087729 0.00000000
12 Pd 46.0000 -3.12533290 0.83743043 -0.00000000
13 Pd 46.0000 -3.71256012 -1.79765857 0.00000000
14 Pd 46.0000 -1.79765857 -3.71256012 0.00000000
15 Pd 46.0000 4.11400067 0.29946207 -0.00000000
16 Pd 46.0000 0.29946207 4.11400067 0.00000000
17 Pd 46.0000 2.28790247 2.28790247 -0.00000000
18 Pd 46.0000 3.41309805 -2.31634209 0.00000000
19 Pd 46.0000 -2.31634209 3.41309805 0.00000000
20 Pd 46.0000 0.00000000 0.00000000 2.38985780
21 Pd 46.0000 -2.61940388 -0.71244780 2.21976930
22 Pd 46.0000 -0.71244780 -2.61940388 2.21976930
23 Pd 46.0000 1.92669984 -1.91224641 2.21976930
24 Pd 46.0000 2.62469421 0.69270405 2.21976930
25 Pd 46.0000 0.69270405 2.62469421 2.21976930
26 Pd 46.0000 -1.91224641 1.92669984 2.21976930
Atomic Mass
-----------
Pd 105.903200
Effective nuclear repulsion energy (a.u.) 87528.6766630519
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D3h
Group number 27
Group order 12
No. of unique centers 5
Symmetry unique atoms
1 2 8 9 13
XYZ format geometry
-------------------
26
geometry
Pd 0.00000000 0.00000000 -2.38985780
Pd -2.61940388 -0.71244780 -2.21976930
Pd -0.71244780 -2.61940388 -2.21976930
Pd 1.92669984 -1.91224641 -2.21976930
Pd 2.62469421 0.69270405 -2.21976930
Pd 0.69270405 2.62469421 -2.21976930
Pd -1.91224641 1.92669984 -2.21976930
Pd -1.09871843 -1.09871843 0.00000000
Pd 0.83743043 -3.12533290 0.00000000
Pd 1.50087729 -0.40215886 0.00000000
Pd -0.40215886 1.50087729 0.00000000
Pd -3.12533290 0.83743043 -0.00000000
Pd -3.71256012 -1.79765857 0.00000000
Pd -1.79765857 -3.71256012 0.00000000
Pd 4.11400067 0.29946207 -0.00000000
Pd 0.29946207 4.11400067 0.00000000
Pd 2.28790247 2.28790247 -0.00000000
Pd 3.41309805 -2.31634209 0.00000000
Pd -2.31634209 3.41309805 0.00000000
Pd 0.00000000 0.00000000 2.38985780
Pd -2.61940388 -0.71244780 2.21976930
Pd -0.71244780 -2.61940388 2.21976930
Pd 1.92669984 -1.91224641 2.21976930
Pd 2.62469421 0.69270405 2.21976930
Pd 0.69270405 2.62469421 2.21976930
Pd -1.91224641 1.92669984 2.21976930
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Pd | 1 Pd | 5.13984 | 2.71989
3 Pd | 1 Pd | 5.13984 | 2.71989
3 Pd | 2 Pd | 5.09629 | 2.69684
4 Pd | 1 Pd | 5.13984 | 2.71989
4 Pd | 3 Pd | 5.16320 | 2.73225
5 Pd | 1 Pd | 5.13984 | 2.71989
5 Pd | 4 Pd | 5.09629 | 2.69684
6 Pd | 1 Pd | 5.13984 | 2.71989
6 Pd | 5 Pd | 5.16320 | 2.73225
7 Pd | 1 Pd | 5.13984 | 2.71989
7 Pd | 2 Pd | 5.16320 | 2.73225
7 Pd | 6 Pd | 5.09629 | 2.69684
8 Pd | 1 Pd | 5.38681 | 2.85058
8 Pd | 2 Pd | 5.13681 | 2.71828
8 Pd | 3 Pd | 5.13681 | 2.71828
9 Pd | 3 Pd | 5.20463 | 2.75417
9 Pd | 4 Pd | 5.20463 | 2.75417
9 Pd | 8 Pd | 5.29657 | 2.80283
10 Pd | 1 Pd | 5.38681 | 2.85058
10 Pd | 4 Pd | 5.13681 | 2.71828
10 Pd | 5 Pd | 5.13681 | 2.71828
10 Pd | 8 Pd | 5.08582 | 2.69130
10 Pd | 9 Pd | 5.29657 | 2.80283
11 Pd | 1 Pd | 5.38681 | 2.85058
11 Pd | 6 Pd | 5.13681 | 2.71828
11 Pd | 7 Pd | 5.13681 | 2.71828
11 Pd | 8 Pd | 5.08582 | 2.69130
11 Pd | 10 Pd | 5.08582 | 2.69130
12 Pd | 2 Pd | 5.20463 | 2.75417
12 Pd | 7 Pd | 5.20463 | 2.75417
12 Pd | 8 Pd | 5.29657 | 2.80283
12 Pd | 11 Pd | 5.29657 | 2.80283
13 Pd | 2 Pd | 5.10578 | 2.70186
13 Pd | 8 Pd | 5.11299 | 2.70568
13 Pd | 12 Pd | 5.10175 | 2.69973
14 Pd | 3 Pd | 5.10578 | 2.70186
14 Pd | 8 Pd | 5.11299 | 2.70568
14 Pd | 9 Pd | 5.10175 | 2.69973
14 Pd | 13 Pd | 5.11753 | 2.70808
15 Pd | 5 Pd | 5.10578 | 2.70186
15 Pd | 10 Pd | 5.11299 | 2.70568
16 Pd | 6 Pd | 5.10578 | 2.70186
16 Pd | 11 Pd | 5.11299 | 2.70568
17 Pd | 5 Pd | 5.20463 | 2.75417
17 Pd | 6 Pd | 5.20463 | 2.75417
17 Pd | 10 Pd | 5.29657 | 2.80283
17 Pd | 11 Pd | 5.29657 | 2.80283
17 Pd | 15 Pd | 5.10175 | 2.69973
17 Pd | 16 Pd | 5.10175 | 2.69973
18 Pd | 4 Pd | 5.10578 | 2.70186
18 Pd | 9 Pd | 5.10175 | 2.69973
18 Pd | 10 Pd | 5.11299 | 2.70568
18 Pd | 15 Pd | 5.11753 | 2.70808
19 Pd | 7 Pd | 5.10578 | 2.70186
19 Pd | 11 Pd | 5.11299 | 2.70568
19 Pd | 12 Pd | 5.10175 | 2.69973
19 Pd | 16 Pd | 5.11753 | 2.70808
20 Pd | 8 Pd | 5.38681 | 2.85058
20 Pd | 10 Pd | 5.38681 | 2.85058
20 Pd | 11 Pd | 5.38681 | 2.85058
21 Pd | 8 Pd | 5.13681 | 2.71828
21 Pd | 12 Pd | 5.20463 | 2.75417
21 Pd | 13 Pd | 5.10578 | 2.70186
21 Pd | 20 Pd | 5.13984 | 2.71989
22 Pd | 8 Pd | 5.13681 | 2.71828
22 Pd | 9 Pd | 5.20463 | 2.75417
22 Pd | 14 Pd | 5.10578 | 2.70186
22 Pd | 20 Pd | 5.13984 | 2.71989
22 Pd | 21 Pd | 5.09629 | 2.69684
23 Pd | 9 Pd | 5.20463 | 2.75417
23 Pd | 10 Pd | 5.13681 | 2.71828
23 Pd | 18 Pd | 5.10578 | 2.70186
23 Pd | 20 Pd | 5.13984 | 2.71989
23 Pd | 22 Pd | 5.16320 | 2.73225
24 Pd | 10 Pd | 5.13681 | 2.71828
24 Pd | 15 Pd | 5.10578 | 2.70186
24 Pd | 17 Pd | 5.20463 | 2.75417
24 Pd | 20 Pd | 5.13984 | 2.71989
24 Pd | 23 Pd | 5.09629 | 2.69684
25 Pd | 11 Pd | 5.13681 | 2.71828
25 Pd | 16 Pd | 5.10578 | 2.70186
25 Pd | 17 Pd | 5.20463 | 2.75417
25 Pd | 20 Pd | 5.13984 | 2.71989
25 Pd | 24 Pd | 5.16320 | 2.73225
26 Pd | 11 Pd | 5.13681 | 2.71828
26 Pd | 12 Pd | 5.20463 | 2.75417
26 Pd | 19 Pd | 5.10578 | 2.70186
26 Pd | 20 Pd | 5.13984 | 2.71989
26 Pd | 21 Pd | 5.16320 | 2.73225
26 Pd | 25 Pd | 5.09629 | 2.69684
------------------------------------------------------------------------------
number of included internuclear distances: 90
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 Pd | 1 Pd | 3 Pd | 59.44
2 Pd | 1 Pd | 4 Pd | 119.61
2 Pd | 1 Pd | 5 Pd | 172.82
2 Pd | 1 Pd | 6 Pd | 119.61
2 Pd | 1 Pd | 7 Pd | 60.30
1 Pd | 2 Pd | 8 Pd | 63.23
2 Pd | 1 Pd | 10 Pd | 114.69
2 Pd | 1 Pd | 11 Pd | 87.11
3 Pd | 1 Pd | 4 Pd | 60.30
3 Pd | 1 Pd | 5 Pd | 119.61
3 Pd | 1 Pd | 6 Pd | 172.82
3 Pd | 1 Pd | 7 Pd | 119.61
1 Pd | 3 Pd | 8 Pd | 63.23
3 Pd | 1 Pd | 10 Pd | 87.11
3 Pd | 1 Pd | 11 Pd | 114.69
1 Pd | 5 Pd | 4 Pd | 60.28
4 Pd | 1 Pd | 6 Pd | 119.61
4 Pd | 1 Pd | 7 Pd | 172.82
4 Pd | 1 Pd | 8 Pd | 87.11
1 Pd | 4 Pd | 10 Pd | 63.23
4 Pd | 1 Pd | 11 Pd | 114.69
5 Pd | 1 Pd | 6 Pd | 60.30
5 Pd | 1 Pd | 7 Pd | 119.61
5 Pd | 1 Pd | 8 Pd | 114.69
1 Pd | 5 Pd | 10 Pd | 63.23
5 Pd | 1 Pd | 11 Pd | 87.11
1 Pd | 6 Pd | 7 Pd | 60.28
6 Pd | 1 Pd | 8 Pd | 114.69
6 Pd | 1 Pd | 10 Pd | 87.11
1 Pd | 6 Pd | 11 Pd | 63.23
7 Pd | 1 Pd | 8 Pd | 87.11
7 Pd | 1 Pd | 10 Pd | 114.69
1 Pd | 7 Pd | 11 Pd | 63.23
8 Pd | 1 Pd | 10 Pd | 56.34
8 Pd | 1 Pd | 11 Pd | 56.34
10 Pd | 1 Pd | 11 Pd | 56.34
2 Pd | 1 Pd | 3 Pd | 59.44
2 Pd | 1 Pd | 7 Pd | 60.30
1 Pd | 2 Pd | 8 Pd | 63.23
1 Pd | 2 Pd | 12 Pd | 94.58
1 Pd | 2 Pd | 13 Pd | 123.11
3 Pd | 2 Pd | 7 Pd | 120.00
2 Pd | 8 Pd | 3 Pd | 59.48
3 Pd | 2 Pd | 12 Pd | 121.86
3 Pd | 2 Pd | 13 Pd | 90.12
7 Pd | 2 Pd | 8 Pd | 89.57
2 Pd | 7 Pd | 12 Pd | 60.26
7 Pd | 2 Pd | 13 Pd | 119.52
8 Pd | 2 Pd | 12 Pd | 61.61
2 Pd | 13 Pd | 8 Pd | 60.36
2 Pd | 13 Pd | 12 Pd | 61.31
3 Pd | 1 Pd | 2 Pd | 59.44
3 Pd | 1 Pd | 4 Pd | 60.30
1 Pd | 3 Pd | 8 Pd | 63.23
1 Pd | 3 Pd | 9 Pd | 94.58
1 Pd | 3 Pd | 14 Pd | 123.11
2 Pd | 3 Pd | 4 Pd | 120.00
3 Pd | 8 Pd | 2 Pd | 59.48
2 Pd | 3 Pd | 9 Pd | 121.86
2 Pd | 3 Pd | 14 Pd | 90.12
4 Pd | 3 Pd | 8 Pd | 89.57
3 Pd | 4 Pd | 9 Pd | 60.26
4 Pd | 3 Pd | 14 Pd | 119.52
8 Pd | 3 Pd | 9 Pd | 61.61
3 Pd | 14 Pd | 8 Pd | 60.36
3 Pd | 14 Pd | 9 Pd | 61.31
4 Pd | 1 Pd | 3 Pd | 60.30
4 Pd | 5 Pd | 1 Pd | 60.28
1 Pd | 4 Pd | 9 Pd | 94.58
1 Pd | 4 Pd | 10 Pd | 63.23
1 Pd | 4 Pd | 18 Pd | 123.11
3 Pd | 4 Pd | 5 Pd | 120.00
3 Pd | 4 Pd | 9 Pd | 60.26
3 Pd | 4 Pd | 10 Pd | 89.57
3 Pd | 4 Pd | 18 Pd | 119.52
5 Pd | 4 Pd | 9 Pd | 121.86
4 Pd | 5 Pd | 10 Pd | 60.26
5 Pd | 4 Pd | 18 Pd | 90.12
9 Pd | 4 Pd | 10 Pd | 61.61
4 Pd | 18 Pd | 9 Pd | 61.31
4 Pd | 18 Pd | 10 Pd | 60.36
1 Pd | 5 Pd | 4 Pd | 60.28
5 Pd | 1 Pd | 6 Pd | 60.30
1 Pd | 5 Pd | 10 Pd | 63.23
1 Pd | 5 Pd | 15 Pd | 123.11
1 Pd | 5 Pd | 17 Pd | 94.58
4 Pd | 5 Pd | 6 Pd | 120.00
4 Pd | 5 Pd | 10 Pd | 60.26
4 Pd | 5 Pd | 15 Pd | 90.12
4 Pd | 5 Pd | 17 Pd | 121.86
6 Pd | 5 Pd | 10 Pd | 89.57
6 Pd | 5 Pd | 15 Pd | 119.52
5 Pd | 17 Pd | 6 Pd | 59.47
5 Pd | 15 Pd | 10 Pd | 60.36
10 Pd | 5 Pd | 17 Pd | 61.61
5 Pd | 15 Pd | 17 Pd | 61.31
6 Pd | 1 Pd | 5 Pd | 60.30
1 Pd | 6 Pd | 7 Pd | 60.28
1 Pd | 6 Pd | 11 Pd | 63.23
1 Pd | 6 Pd | 16 Pd | 123.11
1 Pd | 6 Pd | 17 Pd | 94.58
5 Pd | 6 Pd | 7 Pd | 120.00
5 Pd | 6 Pd | 11 Pd | 89.57
5 Pd | 6 Pd | 16 Pd | 119.52
6 Pd | 17 Pd | 5 Pd | 59.47
7 Pd | 6 Pd | 11 Pd | 60.26
7 Pd | 6 Pd | 16 Pd | 90.12
7 Pd | 6 Pd | 17 Pd | 121.86
6 Pd | 16 Pd | 11 Pd | 60.36
11 Pd | 6 Pd | 17 Pd | 61.61
6 Pd | 16 Pd | 17 Pd | 61.31
7 Pd | 1 Pd | 2 Pd | 60.30
7 Pd | 6 Pd | 1 Pd | 60.28
1 Pd | 7 Pd | 11 Pd | 63.23
1 Pd | 7 Pd | 12 Pd | 94.58
1 Pd | 7 Pd | 19 Pd | 123.11
2 Pd | 7 Pd | 6 Pd | 120.00
2 Pd | 7 Pd | 11 Pd | 89.57
2 Pd | 7 Pd | 12 Pd | 60.26
2 Pd | 7 Pd | 19 Pd | 119.52
7 Pd | 6 Pd | 11 Pd | 60.26
6 Pd | 7 Pd | 12 Pd | 121.86
6 Pd | 7 Pd | 19 Pd | 90.12
11 Pd | 7 Pd | 12 Pd | 61.61
7 Pd | 19 Pd | 11 Pd | 60.36
7 Pd | 19 Pd | 12 Pd | 61.31
8 Pd | 2 Pd | 1 Pd | 63.23
8 Pd | 3 Pd | 1 Pd | 63.23
1 Pd | 8 Pd | 9 Pd | 90.71
8 Pd | 1 Pd | 10 Pd | 56.34
8 Pd | 1 Pd | 11 Pd | 56.34
1 Pd | 8 Pd | 12 Pd | 90.71
1 Pd | 8 Pd | 13 Pd | 118.16
1 Pd | 8 Pd | 14 Pd | 118.16
1 Pd | 8 Pd | 20 Pd | 113.94
1 Pd | 8 Pd | 21 Pd | 147.72
1 Pd | 8 Pd | 22 Pd | 147.72
2 Pd | 8 Pd | 3 Pd | 59.48
2 Pd | 8 Pd | 9 Pd | 119.29
2 Pd | 8 Pd | 10 Pd | 120.24
2 Pd | 8 Pd | 11 Pd | 90.43
8 Pd | 2 Pd | 12 Pd | 61.61
8 Pd | 13 Pd | 2 Pd | 60.36
2 Pd | 8 Pd | 14 Pd | 89.59
2 Pd | 8 Pd | 20 Pd | 147.72
2 Pd | 8 Pd | 21 Pd | 109.49
2 Pd | 8 Pd | 22 Pd | 145.67
8 Pd | 3 Pd | 9 Pd | 61.61
3 Pd | 8 Pd | 10 Pd | 90.43
3 Pd | 8 Pd | 11 Pd | 120.24
3 Pd | 8 Pd | 12 Pd | 119.29
3 Pd | 8 Pd | 13 Pd | 89.59
8 Pd | 14 Pd | 3 Pd | 60.36
3 Pd | 8 Pd | 20 Pd | 147.72
3 Pd | 8 Pd | 21 Pd | 145.67
3 Pd | 8 Pd | 22 Pd | 109.49
8 Pd | 10 Pd | 9 Pd | 61.31
9 Pd | 8 Pd | 11 Pd | 121.31
9 Pd | 8 Pd | 12 Pd | 177.38
9 Pd | 8 Pd | 13 Pd | 118.72
8 Pd | 14 Pd | 9 Pd | 62.47
9 Pd | 8 Pd | 20 Pd | 90.71
9 Pd | 8 Pd | 21 Pd | 119.29
8 Pd | 22 Pd | 9 Pd | 61.61
8 Pd | 10 Pd | 11 Pd | 60.00
10 Pd | 8 Pd | 12 Pd | 121.31
10 Pd | 8 Pd | 13 Pd | 179.97
10 Pd | 8 Pd | 14 Pd | 119.97
8 Pd | 20 Pd | 10 Pd | 56.34
10 Pd | 8 Pd | 21 Pd | 120.24
10 Pd | 8 Pd | 22 Pd | 90.43
8 Pd | 12 Pd | 11 Pd | 57.38
11 Pd | 8 Pd | 13 Pd | 119.97
11 Pd | 8 Pd | 14 Pd | 179.97
8 Pd | 20 Pd | 11 Pd | 56.34
11 Pd | 8 Pd | 21 Pd | 90.43
11 Pd | 8 Pd | 22 Pd | 120.24
8 Pd | 13 Pd | 12 Pd | 62.47
12 Pd | 8 Pd | 14 Pd | 118.72
12 Pd | 8 Pd | 20 Pd | 90.71
8 Pd | 21 Pd | 12 Pd | 61.61
12 Pd | 8 Pd | 22 Pd | 119.29
13 Pd | 8 Pd | 14 Pd | 60.06
13 Pd | 8 Pd | 20 Pd | 118.16
8 Pd | 13 Pd | 21 Pd | 60.36
13 Pd | 8 Pd | 22 Pd | 89.59
14 Pd | 8 Pd | 20 Pd | 118.16
14 Pd | 8 Pd | 21 Pd | 89.59
8 Pd | 14 Pd | 22 Pd | 60.36
8 Pd | 21 Pd | 20 Pd | 63.23
8 Pd | 22 Pd | 20 Pd | 63.23
8 Pd | 21 Pd | 22 Pd | 60.26
9 Pd | 4 Pd | 3 Pd | 60.26
9 Pd | 3 Pd | 8 Pd | 61.61
3 Pd | 9 Pd | 10 Pd | 87.41
9 Pd | 14 Pd | 3 Pd | 61.31
3 Pd | 9 Pd | 18 Pd | 118.81
3 Pd | 9 Pd | 22 Pd | 107.41
3 Pd | 9 Pd | 23 Pd | 142.30
4 Pd | 9 Pd | 8 Pd | 87.41
9 Pd | 4 Pd | 10 Pd | 61.61
4 Pd | 9 Pd | 14 Pd | 118.81
9 Pd | 18 Pd | 4 Pd | 61.31
4 Pd | 9 Pd | 22 Pd | 142.30
4 Pd | 9 Pd | 23 Pd | 107.41
9 Pd | 10 Pd | 8 Pd | 61.31
9 Pd | 14 Pd | 8 Pd | 62.47
8 Pd | 9 Pd | 18 Pd | 116.26
9 Pd | 22 Pd | 8 Pd | 61.61
8 Pd | 9 Pd | 23 Pd | 87.41
10 Pd | 9 Pd | 14 Pd | 116.26
9 Pd | 18 Pd | 10 Pd | 62.47
10 Pd | 9 Pd | 22 Pd | 87.41
9 Pd | 23 Pd | 10 Pd | 61.61
14 Pd | 9 Pd | 18 Pd | 175.13
9 Pd | 14 Pd | 22 Pd | 61.31
14 Pd | 9 Pd | 23 Pd | 118.81
18 Pd | 9 Pd | 22 Pd | 118.81
9 Pd | 18 Pd | 23 Pd | 61.31
9 Pd | 23 Pd | 22 Pd | 60.26
10 Pd | 4 Pd | 1 Pd | 63.23
10 Pd | 5 Pd | 1 Pd | 63.23
10 Pd | 1 Pd | 8 Pd | 56.34
1 Pd | 10 Pd | 9 Pd | 90.71
10 Pd | 1 Pd | 11 Pd | 56.34
1 Pd | 10 Pd | 15 Pd | 118.16
1 Pd | 10 Pd | 17 Pd | 90.71
1 Pd | 10 Pd | 18 Pd | 118.16
1 Pd | 10 Pd | 20 Pd | 113.94
1 Pd | 10 Pd | 23 Pd | 147.72
1 Pd | 10 Pd | 24 Pd | 147.72
10 Pd | 5 Pd | 4 Pd | 60.26
4 Pd | 10 Pd | 8 Pd | 90.43
10 Pd | 4 Pd | 9 Pd | 61.61
4 Pd | 10 Pd | 11 Pd | 120.24
4 Pd | 10 Pd | 15 Pd | 89.59
4 Pd | 10 Pd | 17 Pd | 119.29
10 Pd | 18 Pd | 4 Pd | 60.36
4 Pd | 10 Pd | 20 Pd | 147.72
4 Pd | 10 Pd | 23 Pd | 109.49
4 Pd | 10 Pd | 24 Pd | 145.67
5 Pd | 10 Pd | 8 Pd | 120.24
5 Pd | 10 Pd | 9 Pd | 119.29
5 Pd | 10 Pd | 11 Pd | 90.43
10 Pd | 15 Pd | 5 Pd | 60.36
10 Pd | 5 Pd | 17 Pd | 61.61
5 Pd | 10 Pd | 18 Pd | 89.59
5 Pd | 10 Pd | 20 Pd | 147.72
5 Pd | 10 Pd | 23 Pd | 145.67
5 Pd | 10 Pd | 24 Pd | 109.49
8 Pd | 10 Pd | 9 Pd | 61.31
10 Pd | 8 Pd | 11 Pd | 60.00
8 Pd | 10 Pd | 15 Pd | 179.97
8 Pd | 10 Pd | 17 Pd | 121.31
8 Pd | 10 Pd | 18 Pd | 119.97
10 Pd | 20 Pd | 8 Pd | 56.34
8 Pd | 10 Pd | 23 Pd | 90.43
8 Pd | 10 Pd | 24 Pd | 120.24
9 Pd | 10 Pd | 11 Pd | 121.31
9 Pd | 10 Pd | 15 Pd | 118.72
9 Pd | 10 Pd | 17 Pd | 177.38
10 Pd | 18 Pd | 9 Pd | 62.47
9 Pd | 10 Pd | 20 Pd | 90.71
10 Pd | 23 Pd | 9 Pd | 61.61
9 Pd | 10 Pd | 24 Pd | 119.29
11 Pd | 10 Pd | 15 Pd | 119.97
10 Pd | 17 Pd | 11 Pd | 57.38
11 Pd | 10 Pd | 18 Pd | 179.97
10 Pd | 20 Pd | 11 Pd | 56.34
11 Pd | 10 Pd | 23 Pd | 120.24
11 Pd | 10 Pd | 24 Pd | 90.43
10 Pd | 15 Pd | 17 Pd | 62.47
15 Pd | 10 Pd | 18 Pd | 60.06
15 Pd | 10 Pd | 20 Pd | 118.16
15 Pd | 10 Pd | 23 Pd | 89.59
10 Pd | 15 Pd | 24 Pd | 60.36
17 Pd | 10 Pd | 18 Pd | 118.72
17 Pd | 10 Pd | 20 Pd | 90.71
17 Pd | 10 Pd | 23 Pd | 119.29
10 Pd | 24 Pd | 17 Pd | 61.61
18 Pd | 10 Pd | 20 Pd | 118.16
10 Pd | 18 Pd | 23 Pd | 60.36
18 Pd | 10 Pd | 24 Pd | 89.59
10 Pd | 23 Pd | 20 Pd | 63.23
10 Pd | 24 Pd | 20 Pd | 63.23
23 Pd | 10 Pd | 24 Pd | 59.48
11 Pd | 6 Pd | 1 Pd | 63.23
11 Pd | 7 Pd | 1 Pd | 63.23
11 Pd | 1 Pd | 8 Pd | 56.34
11 Pd | 1 Pd | 10 Pd | 56.34
1 Pd | 11 Pd | 12 Pd | 90.71
1 Pd | 11 Pd | 16 Pd | 118.16
1 Pd | 11 Pd | 17 Pd | 90.71
1 Pd | 11 Pd | 19 Pd | 118.16
1 Pd | 11 Pd | 20 Pd | 113.94
1 Pd | 11 Pd | 25 Pd | 147.72
1 Pd | 11 Pd | 26 Pd | 147.72
11 Pd | 6 Pd | 7 Pd | 60.26
6 Pd | 11 Pd | 8 Pd | 120.24
6 Pd | 11 Pd | 10 Pd | 90.43
6 Pd | 11 Pd | 12 Pd | 119.29
11 Pd | 16 Pd | 6 Pd | 60.36
11 Pd | 6 Pd | 17 Pd | 61.61
6 Pd | 11 Pd | 19 Pd | 89.59
6 Pd | 11 Pd | 20 Pd | 147.72
6 Pd | 11 Pd | 25 Pd | 109.49
6 Pd | 11 Pd | 26 Pd | 145.67
7 Pd | 11 Pd | 8 Pd | 90.43
7 Pd | 11 Pd | 10 Pd | 120.24
11 Pd | 7 Pd | 12 Pd | 61.61
7 Pd | 11 Pd | 16 Pd | 89.59
7 Pd | 11 Pd | 17 Pd | 119.29
11 Pd | 19 Pd | 7 Pd | 60.36
7 Pd | 11 Pd | 20 Pd | 147.72
7 Pd | 11 Pd | 25 Pd | 145.67
7 Pd | 11 Pd | 26 Pd | 109.49
11 Pd | 8 Pd | 10 Pd | 60.00
11 Pd | 12 Pd | 8 Pd | 57.38
8 Pd | 11 Pd | 16 Pd | 179.97
8 Pd | 11 Pd | 17 Pd | 121.31
8 Pd | 11 Pd | 19 Pd | 119.97
11 Pd | 20 Pd | 8 Pd | 56.34
8 Pd | 11 Pd | 25 Pd | 120.24
8 Pd | 11 Pd | 26 Pd | 90.43
10 Pd | 11 Pd | 12 Pd | 121.31
10 Pd | 11 Pd | 16 Pd | 119.97
11 Pd | 17 Pd | 10 Pd | 57.38
10 Pd | 11 Pd | 19 Pd | 179.97
11 Pd | 20 Pd | 10 Pd | 56.34
10 Pd | 11 Pd | 25 Pd | 90.43
10 Pd | 11 Pd | 26 Pd | 120.24
12 Pd | 11 Pd | 16 Pd | 118.72
12 Pd | 11 Pd | 17 Pd | 177.38
11 Pd | 19 Pd | 12 Pd | 62.47
12 Pd | 11 Pd | 20 Pd | 90.71
12 Pd | 11 Pd | 25 Pd | 119.29
11 Pd | 26 Pd | 12 Pd | 61.61
11 Pd | 16 Pd | 17 Pd | 62.47
16 Pd | 11 Pd | 19 Pd | 60.06
16 Pd | 11 Pd | 20 Pd | 118.16
11 Pd | 16 Pd | 25 Pd | 60.36
16 Pd | 11 Pd | 26 Pd | 89.59
17 Pd | 11 Pd | 19 Pd | 118.72
17 Pd | 11 Pd | 20 Pd | 90.71
11 Pd | 25 Pd | 17 Pd | 61.61
17 Pd | 11 Pd | 26 Pd | 119.29
19 Pd | 11 Pd | 20 Pd | 118.16
19 Pd | 11 Pd | 25 Pd | 89.59
11 Pd | 19 Pd | 26 Pd | 60.36
11 Pd | 25 Pd | 20 Pd | 63.23
11 Pd | 26 Pd | 20 Pd | 63.23
11 Pd | 25 Pd | 26 Pd | 60.26
12 Pd | 7 Pd | 2 Pd | 60.26
12 Pd | 2 Pd | 8 Pd | 61.61
2 Pd | 12 Pd | 11 Pd | 87.41
12 Pd | 13 Pd | 2 Pd | 61.31
2 Pd | 12 Pd | 19 Pd | 118.81
2 Pd | 12 Pd | 21 Pd | 107.41
2 Pd | 12 Pd | 26 Pd | 142.30
7 Pd | 12 Pd | 8 Pd | 87.41
12 Pd | 7 Pd | 11 Pd | 61.61
7 Pd | 12 Pd | 13 Pd | 118.81
12 Pd | 19 Pd | 7 Pd | 61.31
7 Pd | 12 Pd | 21 Pd | 142.30
7 Pd | 12 Pd | 26 Pd | 107.41
8 Pd | 12 Pd | 11 Pd | 57.38
12 Pd | 13 Pd | 8 Pd | 62.47
8 Pd | 12 Pd | 19 Pd | 116.26
12 Pd | 21 Pd | 8 Pd | 61.61
8 Pd | 12 Pd | 26 Pd | 87.41
11 Pd | 12 Pd | 13 Pd | 116.26
12 Pd | 19 Pd | 11 Pd | 62.47
11 Pd | 12 Pd | 21 Pd | 87.41
12 Pd | 26 Pd | 11 Pd | 61.61
13 Pd | 12 Pd | 19 Pd | 175.13
12 Pd | 13 Pd | 21 Pd | 61.31
13 Pd | 12 Pd | 26 Pd | 118.81
19 Pd | 12 Pd | 21 Pd | 118.81
12 Pd | 19 Pd | 26 Pd | 61.31
12 Pd | 26 Pd | 21 Pd | 60.26
2 Pd | 13 Pd | 8 Pd | 60.36
2 Pd | 13 Pd | 12 Pd | 61.31
2 Pd | 13 Pd | 14 Pd | 89.88
2 Pd | 13 Pd | 21 Pd | 110.48
8 Pd | 13 Pd | 12 Pd | 62.47
13 Pd | 8 Pd | 14 Pd | 60.06
8 Pd | 13 Pd | 21 Pd | 60.36
12 Pd | 13 Pd | 14 Pd | 122.44
12 Pd | 13 Pd | 21 Pd | 61.31
14 Pd | 13 Pd | 21 Pd | 89.88
3 Pd | 14 Pd | 8 Pd | 60.36
3 Pd | 14 Pd | 9 Pd | 61.31
3 Pd | 14 Pd | 13 Pd | 89.88
3 Pd | 14 Pd | 22 Pd | 110.48
8 Pd | 14 Pd | 9 Pd | 62.47
14 Pd | 8 Pd | 13 Pd | 60.06
8 Pd | 14 Pd | 22 Pd | 60.36
9 Pd | 14 Pd | 13 Pd | 122.44
9 Pd | 14 Pd | 22 Pd | 61.31
13 Pd | 14 Pd | 22 Pd | 89.88
5 Pd | 15 Pd | 10 Pd | 60.36
5 Pd | 15 Pd | 17 Pd | 61.31
5 Pd | 15 Pd | 18 Pd | 89.88
5 Pd | 15 Pd | 24 Pd | 110.48
10 Pd | 15 Pd | 17 Pd | 62.47
15 Pd | 10 Pd | 18 Pd | 60.06
10 Pd | 15 Pd | 24 Pd | 60.36
17 Pd | 15 Pd | 18 Pd | 122.44
17 Pd | 15 Pd | 24 Pd | 61.31
18 Pd | 15 Pd | 24 Pd | 89.88
6 Pd | 16 Pd | 11 Pd | 60.36
6 Pd | 16 Pd | 17 Pd | 61.31
6 Pd | 16 Pd | 19 Pd | 89.88
6 Pd | 16 Pd | 25 Pd | 110.48
11 Pd | 16 Pd | 17 Pd | 62.47
16 Pd | 11 Pd | 19 Pd | 60.06
11 Pd | 16 Pd | 25 Pd | 60.36
17 Pd | 16 Pd | 19 Pd | 122.44
17 Pd | 16 Pd | 25 Pd | 61.31
19 Pd | 16 Pd | 25 Pd | 89.88
5 Pd | 17 Pd | 6 Pd | 59.47
17 Pd | 5 Pd | 10 Pd | 61.61
5 Pd | 17 Pd | 11 Pd | 87.41
17 Pd | 15 Pd | 5 Pd | 61.31
5 Pd | 17 Pd | 16 Pd | 118.81
5 Pd | 17 Pd | 24 Pd | 107.41
5 Pd | 17 Pd | 25 Pd | 142.30
6 Pd | 17 Pd | 10 Pd | 87.41
17 Pd | 6 Pd | 11 Pd | 61.61
6 Pd | 17 Pd | 15 Pd | 118.81
17 Pd | 16 Pd | 6 Pd | 61.31
6 Pd | 17 Pd | 24 Pd | 142.30
6 Pd | 17 Pd | 25 Pd | 107.41
10 Pd | 17 Pd | 11 Pd | 57.38
17 Pd | 15 Pd | 10 Pd | 62.47
10 Pd | 17 Pd | 16 Pd | 116.26
17 Pd | 24 Pd | 10 Pd | 61.61
10 Pd | 17 Pd | 25 Pd | 87.41
11 Pd | 17 Pd | 15 Pd | 116.26
17 Pd | 16 Pd | 11 Pd | 62.47
11 Pd | 17 Pd | 24 Pd | 87.41
17 Pd | 25 Pd | 11 Pd | 61.61
15 Pd | 17 Pd | 16 Pd | 175.13
17 Pd | 15 Pd | 24 Pd | 61.31
15 Pd | 17 Pd | 25 Pd | 118.81
16 Pd | 17 Pd | 24 Pd | 118.81
17 Pd | 16 Pd | 25 Pd | 61.31
24 Pd | 17 Pd | 25 Pd | 59.47
4 Pd | 18 Pd | 9 Pd | 61.31
4 Pd | 18 Pd | 10 Pd | 60.36
4 Pd | 18 Pd | 15 Pd | 89.88
4 Pd | 18 Pd | 23 Pd | 110.48
9 Pd | 18 Pd | 10 Pd | 62.47
9 Pd | 18 Pd | 15 Pd | 122.44
9 Pd | 18 Pd | 23 Pd | 61.31
18 Pd | 10 Pd | 15 Pd | 60.06
10 Pd | 18 Pd | 23 Pd | 60.36
15 Pd | 18 Pd | 23 Pd | 89.88
7 Pd | 19 Pd | 11 Pd | 60.36
7 Pd | 19 Pd | 12 Pd | 61.31
7 Pd | 19 Pd | 16 Pd | 89.88
7 Pd | 19 Pd | 26 Pd | 110.48
11 Pd | 19 Pd | 12 Pd | 62.47
19 Pd | 11 Pd | 16 Pd | 60.06
11 Pd | 19 Pd | 26 Pd | 60.36
12 Pd | 19 Pd | 16 Pd | 122.44
12 Pd | 19 Pd | 26 Pd | 61.31
16 Pd | 19 Pd | 26 Pd | 89.88
8 Pd | 20 Pd | 10 Pd | 56.34
8 Pd | 20 Pd | 11 Pd | 56.34
20 Pd | 21 Pd | 8 Pd | 63.23
20 Pd | 22 Pd | 8 Pd | 63.23
8 Pd | 20 Pd | 23 Pd | 87.11
8 Pd | 20 Pd | 24 Pd | 114.69
8 Pd | 20 Pd | 25 Pd | 114.69
8 Pd | 20 Pd | 26 Pd | 87.11
10 Pd | 20 Pd | 11 Pd | 56.34
10 Pd | 20 Pd | 21 Pd | 114.69
10 Pd | 20 Pd | 22 Pd | 87.11
20 Pd | 23 Pd | 10 Pd | 63.23
20 Pd | 24 Pd | 10 Pd | 63.23
10 Pd | 20 Pd | 25 Pd | 87.11
10 Pd | 20 Pd | 26 Pd | 114.69
11 Pd | 20 Pd | 21 Pd | 87.11
11 Pd | 20 Pd | 22 Pd | 114.69
11 Pd | 20 Pd | 23 Pd | 114.69
11 Pd | 20 Pd | 24 Pd | 87.11
20 Pd | 25 Pd | 11 Pd | 63.23
20 Pd | 26 Pd | 11 Pd | 63.23
20 Pd | 21 Pd | 22 Pd | 60.28
21 Pd | 20 Pd | 23 Pd | 119.61
21 Pd | 20 Pd | 24 Pd | 172.82
21 Pd | 20 Pd | 25 Pd | 119.61
21 Pd | 20 Pd | 26 Pd | 60.30
22 Pd | 20 Pd | 23 Pd | 60.30
22 Pd | 20 Pd | 24 Pd | 119.61
22 Pd | 20 Pd | 25 Pd | 172.82
22 Pd | 20 Pd | 26 Pd | 119.61
23 Pd | 20 Pd | 24 Pd | 59.44
23 Pd | 20 Pd | 25 Pd | 119.61
23 Pd | 20 Pd | 26 Pd | 172.82
24 Pd | 20 Pd | 25 Pd | 60.30
24 Pd | 20 Pd | 26 Pd | 119.61
20 Pd | 25 Pd | 26 Pd | 60.28
8 Pd | 21 Pd | 12 Pd | 61.61
21 Pd | 13 Pd | 8 Pd | 60.36
8 Pd | 21 Pd | 20 Pd | 63.23
8 Pd | 21 Pd | 22 Pd | 60.26
8 Pd | 21 Pd | 26 Pd | 89.57
21 Pd | 13 Pd | 12 Pd | 61.31
12 Pd | 21 Pd | 20 Pd | 94.58
12 Pd | 21 Pd | 22 Pd | 121.86
21 Pd | 26 Pd | 12 Pd | 60.26
13 Pd | 21 Pd | 20 Pd | 123.11
13 Pd | 21 Pd | 22 Pd | 90.12
13 Pd | 21 Pd | 26 Pd | 119.52
20 Pd | 21 Pd | 22 Pd | 60.28
21 Pd | 20 Pd | 26 Pd | 60.30
22 Pd | 21 Pd | 26 Pd | 120.00
8 Pd | 22 Pd | 9 Pd | 61.61
22 Pd | 14 Pd | 8 Pd | 60.36
8 Pd | 22 Pd | 20 Pd | 63.23
22 Pd | 21 Pd | 8 Pd | 60.26
8 Pd | 22 Pd | 23 Pd | 89.57
22 Pd | 14 Pd | 9 Pd | 61.31
9 Pd | 22 Pd | 20 Pd | 94.58
9 Pd | 22 Pd | 21 Pd | 121.86
22 Pd | 23 Pd | 9 Pd | 60.26
14 Pd | 22 Pd | 20 Pd | 123.11
14 Pd | 22 Pd | 21 Pd | 90.12
14 Pd | 22 Pd | 23 Pd | 119.52
22 Pd | 21 Pd | 20 Pd | 60.28
22 Pd | 20 Pd | 23 Pd | 60.30
21 Pd | 22 Pd | 23 Pd | 120.00
9 Pd | 23 Pd | 10 Pd | 61.61
23 Pd | 18 Pd | 9 Pd | 61.31
9 Pd | 23 Pd | 20 Pd | 94.58
9 Pd | 23 Pd | 22 Pd | 60.26
9 Pd | 23 Pd | 24 Pd | 121.86
23 Pd | 18 Pd | 10 Pd | 60.36
10 Pd | 23 Pd | 20 Pd | 63.23
10 Pd | 23 Pd | 22 Pd | 89.57
23 Pd | 10 Pd | 24 Pd | 59.48
18 Pd | 23 Pd | 20 Pd | 123.11
18 Pd | 23 Pd | 22 Pd | 119.52
18 Pd | 23 Pd | 24 Pd | 90.12
23 Pd | 20 Pd | 22 Pd | 60.30
23 Pd | 20 Pd | 24 Pd | 59.44
22 Pd | 23 Pd | 24 Pd | 120.00
24 Pd | 15 Pd | 10 Pd | 60.36
10 Pd | 24 Pd | 17 Pd | 61.61
10 Pd | 24 Pd | 20 Pd | 63.23
24 Pd | 10 Pd | 23 Pd | 59.48
10 Pd | 24 Pd | 25 Pd | 89.57
24 Pd | 15 Pd | 17 Pd | 61.31
15 Pd | 24 Pd | 20 Pd | 123.11
15 Pd | 24 Pd | 23 Pd | 90.12
15 Pd | 24 Pd | 25 Pd | 119.52
17 Pd | 24 Pd | 20 Pd | 94.58
17 Pd | 24 Pd | 23 Pd | 121.86
24 Pd | 17 Pd | 25 Pd | 59.47
24 Pd | 20 Pd | 23 Pd | 59.44
24 Pd | 20 Pd | 25 Pd | 60.30
23 Pd | 24 Pd | 25 Pd | 120.00
25 Pd | 16 Pd | 11 Pd | 60.36
11 Pd | 25 Pd | 17 Pd | 61.61
11 Pd | 25 Pd | 20 Pd | 63.23
11 Pd | 25 Pd | 24 Pd | 89.57
11 Pd | 25 Pd | 26 Pd | 60.26
25 Pd | 16 Pd | 17 Pd | 61.31
16 Pd | 25 Pd | 20 Pd | 123.11
16 Pd | 25 Pd | 24 Pd | 119.52
16 Pd | 25 Pd | 26 Pd | 90.12
17 Pd | 25 Pd | 20 Pd | 94.58
25 Pd | 17 Pd | 24 Pd | 59.47
17 Pd | 25 Pd | 26 Pd | 121.86
25 Pd | 20 Pd | 24 Pd | 60.30
20 Pd | 25 Pd | 26 Pd | 60.28
24 Pd | 25 Pd | 26 Pd | 120.00
11 Pd | 26 Pd | 12 Pd | 61.61
26 Pd | 19 Pd | 11 Pd | 60.36
11 Pd | 26 Pd | 20 Pd | 63.23
11 Pd | 26 Pd | 21 Pd | 89.57
26 Pd | 25 Pd | 11 Pd | 60.26
26 Pd | 19 Pd | 12 Pd | 61.31
12 Pd | 26 Pd | 20 Pd | 94.58
12 Pd | 26 Pd | 21 Pd | 60.26
12 Pd | 26 Pd | 25 Pd | 121.86
19 Pd | 26 Pd | 20 Pd | 123.11
19 Pd | 26 Pd | 21 Pd | 119.52
19 Pd | 26 Pd | 25 Pd | 90.12
26 Pd | 20 Pd | 21 Pd | 60.30
26 Pd | 25 Pd | 20 Pd | 60.28
21 Pd | 26 Pd | 25 Pd | 120.00
------------------------------------------------------------------------------
number of included internuclear angles: 594
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
Pd (Palladium)
--------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.54516027E+03 0.154329
1 S 8.27906617E+02 0.535328
1 S 2.24063840E+02 0.444635
2 S 3.96488943E+02 -0.099967
2 S 9.21355037E+01 0.399513
2 S 2.99653254E+01 0.700115
3 P 3.96488943E+02 0.155916
3 P 9.21355037E+01 0.607684
3 P 2.99653254E+01 0.391957
4 S 4.64194510E+01 -0.227764
4 S 1.41594121E+01 0.217544
4 S 5.46314138E+00 0.916677
5 P 4.64194510E+01 0.004952
5 P 1.41594121E+01 0.577766
5 P 5.46314138E+00 0.484646
6 S 4.91910459E+00 -0.330610
6 S 1.91547383E+00 0.057611
6 S 8.43196295E-01 1.155787
7 P 4.91910459E+00 -0.128393
7 P 1.91547383E+00 0.585205
7 P 8.43196295E-01 0.543944
8 S 4.37080480E-01 -0.384264
8 S 2.35340816E-01 -0.197257
8 S 1.03954177E-01 1.375496
9 P 4.37080480E-01 -0.348169
9 P 2.35340816E-01 0.629032
9 P 1.03954177E-01 0.666283
10 D 4.64194510E+01 0.219768
10 D 1.41594121E+01 0.655547
10 D 5.46314138E+00 0.286573
11 D 3.02597745E+00 0.125066
11 D 1.17829993E+00 0.668679
11 D 5.18690532E-01 0.305247
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Pd user specified 11 29 5s4p2d
smearing value not found; defaulting to 1d-3 Hartree.
NWChem Geometry Optimization
----------------------------
Pd26
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 20
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Pd 46.0000 0.00000000 0.00000000 -2.38985780
2 Pd 46.0000 -2.61940388 -0.71244780 -2.21976930
3 Pd 46.0000 -0.71244780 -2.61940388 -2.21976930
4 Pd 46.0000 1.92669984 -1.91224641 -2.21976930
5 Pd 46.0000 2.62469421 0.69270405 -2.21976930
6 Pd 46.0000 0.69270405 2.62469421 -2.21976930
7 Pd 46.0000 -1.91224641 1.92669984 -2.21976930
8 Pd 46.0000 -1.09871843 -1.09871843 0.00000000
9 Pd 46.0000 0.83743043 -3.12533290 0.00000000
10 Pd 46.0000 1.50087729 -0.40215886 0.00000000
11 Pd 46.0000 -0.40215886 1.50087729 0.00000000
12 Pd 46.0000 -3.12533290 0.83743043 -0.00000000
13 Pd 46.0000 -3.71256012 -1.79765857 0.00000000
14 Pd 46.0000 -1.79765857 -3.71256012 0.00000000
15 Pd 46.0000 4.11400067 0.29946207 -0.00000000
16 Pd 46.0000 0.29946207 4.11400067 0.00000000
17 Pd 46.0000 2.28790247 2.28790247 -0.00000000
18 Pd 46.0000 3.41309805 -2.31634209 0.00000000
19 Pd 46.0000 -2.31634209 3.41309805 0.00000000
20 Pd 46.0000 0.00000000 0.00000000 2.38985780
21 Pd 46.0000 -2.61940388 -0.71244780 2.21976930
22 Pd 46.0000 -0.71244780 -2.61940388 2.21976930
23 Pd 46.0000 1.92669984 -1.91224641 2.21976930
24 Pd 46.0000 2.62469421 0.69270405 2.21976930
25 Pd 46.0000 0.69270405 2.62469421 2.21976930
26 Pd 46.0000 -1.91224641 1.92669984 2.21976930
Atomic Mass
-----------
Pd 105.903200
Effective nuclear repulsion energy (a.u.) 87528.6766630519
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name D3h
Group number 27
Group order 12
No. of unique centers 5
Symmetry unique atoms
1 2 8 9 13
NWChem DFT Module
-----------------
Pd26
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Pd user specified 11 29 5s4p2d
Symmetry analysis of basis
--------------------------
a1' 93
a1" 41
a2' 62
a2" 62
e' 300
e" 196
Caching 1-el integrals
Rotation of axis
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: restricted open shell.
No. of atoms : 26
No. of electrons : 1196
Alpha electrons : 602
Beta electrons : 594
Charge : 0
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: on
Maximum number of iterations: 999
This is a Direct SCF calculation.
AO basis - number of functions: 754
number of shells: 286
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: xfine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pd 1.40 205 18.0 1454
Grid pruning is: on
Number of quadrature shells: 5330
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(45%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: 0.10+100 ASAP start
dE off: 0.10D-03 999 iters 999 iters
Smearing applied: 0.10D-02 (hartree)
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: -127121.32270760
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 999
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
Grid_pts file = /home/Else/Nwchem/Pd26sto.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 175 Max. recs in file = 469936
Grid integrated density: 613.409086233488
Requested integration accuracy: 0.10E-07
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -72259.8361761210 8.28D+03 1.19D+03 205.4
!! scf_movecs_sym_adapt: 751 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 682 vectors were symmetry contaminated
!! 3855 symmetry forbidden rotations with max = 1.60D+02
Setting level-shift to ****** to force positive preconditioner
!! 471 symmetry forbidden rotations with max = 1.34D-02
!! 4479 symmetry forbidden rotations with max = 4.07D+02
!! 4483 symmetry forbidden rotations with max = 4.07D+02
2 -106227.3830106314 2.77D+03 3.53D+02 702.0
!! scf_movecs_sym_adapt: 695 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 191 vectors were symmetry contaminated
!! 4540 symmetry forbidden rotations with max = 2.83D+02
Setting level-shift to 996.50 to force positive preconditioner
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 2729 symmetry forbidden rotations with max = 3.73D-01
!! 3370 symmetry forbidden rotations with max = 1.22D+02
!! 3500 symmetry forbidden rotations with max = 9.96D+01
!! 3549 symmetry forbidden rotations with max = 4.26D+01
!! 3559 symmetry forbidden rotations with max = 6.72D+01
3 -119940.8473292538 3.87D+03 6.21D+02 1730.5
!! scf_movecs_sym_adapt: 93 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 52 vectors were symmetry contaminated
!! 3550 symmetry forbidden rotations with max = 2.82D+02
Setting level-shift to ****** to force positive preconditioner
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 341 symmetry forbidden rotations with max = 5.62D-03
!! 1890 symmetry forbidden rotations with max = 2.82D-01
!! 1895 symmetry forbidden rotations with max = 2.67D-01
!! 1892 symmetry forbidden rotations with max = 3.58D-01
!! 1890 symmetry forbidden rotations with max = 4.23D-01
!! 1892 symmetry forbidden rotations with max = 3.75D-01
!! 1892 symmetry forbidden rotations with max = 4.34D-01
!! 1894 symmetry forbidden rotations with max = 2.54D-01
!! 1891 symmetry forbidden rotations with max = 4.27D-01
!! 1892 symmetry forbidden rotations with max = 3.61D-01
!! 1893 symmetry forbidden rotations with max = 3.03D-01
!! 1895 symmetry forbidden rotations with max = 2.73D-01
!! 1895 symmetry forbidden rotations with max = 2.59D-01
!! 1895 symmetry forbidden rotations with max = 2.54D-01
!! 1895 symmetry forbidden rotations with max = 2.52D-01
4 -124467.1527661158 1.39D+03 3.30D+02 5310.6
!! 1883 symmetry forbidden rotations with max = 2.92D-01
Setting level-shift to 113.72 to force positive preconditioner
!! 1308 symmetry forbidden rotations with max = 2.27D-02
!! 1857 symmetry forbidden rotations with max = 6.55D-02
!! 1866 symmetry forbidden rotations with max = 2.42D-01
5 -126297.3466228125 1.10D+03 3.20D+02 5796.9
!! 1878 symmetry forbidden rotations with max = 2.38D-01
Setting level-shift to 117.92 to force positive preconditioner
!! 1873 symmetry forbidden rotations with max = 1.27D-01
6 -126631.3338760174 2.39D+02 1.32D+02 6040.5
!! 1832 symmetry forbidden rotations with max = 1.13D-01
Setting level-shift to 52.51 to force positive preconditioner
!! 901 symmetry forbidden rotations with max = 7.24D-03
!! 1805 symmetry forbidden rotations with max = 9.00D-02
!! 1818 symmetry forbidden rotations with max = 1.22D-01
7 -126805.1540049291 2.63D+02 2.37D+02 6525.5
!! 1885 symmetry forbidden rotations with max = 1.78D-01
Setting level-shift to 71.37 to force positive preconditioner
!! 1849 symmetry forbidden rotations with max = 4.90D-02
8 -126879.4434417647 9.48D+01 7.28D+01 6767.2
!! 1810 symmetry forbidden rotations with max = 6.13D-02
Setting level-shift to 15.02 to force positive preconditioner
!! 920 symmetry forbidden rotations with max = 1.24D-02
!! 1776 symmetry forbidden rotations with max = 9.47D-02
!! 1820 symmetry forbidden rotations with max = 1.56D-01
9 -127146.0008947720 8.39D+01 3.89D+01 7255.0
!! 1701 symmetry forbidden rotations with max = 1.11D-01
Setting level-shift to 13.01 to force positive preconditioner
!! 760 symmetry forbidden rotations with max = 7.71D-03
!! 1688 symmetry forbidden rotations with max = 9.27D-02
!! 1711 symmetry forbidden rotations with max = 8.44D-02
10 -127201.8983569073 8.19D+01 3.80D+01 7708.9
!! 1715 symmetry forbidden rotations with max = 6.56D-02
!! 809 symmetry forbidden rotations with max = 2.34D-02
!! 1695 symmetry forbidden rotations with max = 5.33D-02
!! 1709 symmetry forbidden rotations with max = 8.50D-02
!! 1704 symmetry forbidden rotations with max = 7.30D-02
11 -127226.7981000461 4.27D+01 3.09D+01 8386.1
!! 1836 symmetry forbidden rotations with max = 7.98D-02
!! 1837 symmetry forbidden rotations with max = 8.19D-02
!! 1844 symmetry forbidden rotations with max = 8.58D-02
12 -127235.3025409469 4.23D+01 1.65D+01 8844.1
!! 1815 symmetry forbidden rotations with max = 7.94D-02
!! 1798 symmetry forbidden rotations with max = 8.64D-02
!! 1807 symmetry forbidden rotations with max = 8.90D-02
13 -127238.6788737023 3.33D+01 1.37D+01 9311.0
!! 1774 symmetry forbidden rotations with max = 5.71D-02
!! 1769 symmetry forbidden rotations with max = 4.71D-02
!! 1778 symmetry forbidden rotations with max = 4.10D-02
14 -127240.3444287767 2.02D+01 4.81D+00 9762.7
!! 1812 symmetry forbidden rotations with max = 6.44D-02
!! 1812 symmetry forbidden rotations with max = 7.27D-02
!! 1809 symmetry forbidden rotations with max = 7.69D-02
15 -127241.2717040584 1.11D+01 2.48D+00 10229.9
!! 1823 symmetry forbidden rotations with max = 6.70D-02
!! 1812 symmetry forbidden rotations with max = 5.08D-02
!! 1816 symmetry forbidden rotations with max = 4.43D-02
16 -127241.8561107165 4.55D+00 8.84D-01 10660.1
!! 1837 symmetry forbidden rotations with max = 5.29D-02
!! 1830 symmetry forbidden rotations with max = 5.07D-02
!! 1838 symmetry forbidden rotations with max = 4.94D-02
17 -127242.2606626990 2.43D+00 2.52D-01 11090.0
!! 1904 symmetry forbidden rotations with max = 3.29D-02
Setting level-shift to 2.77 to force positive preconditioner
!! 495 symmetry forbidden rotations with max = 1.19D-03
!! 1894 symmetry forbidden rotations with max = 1.78D-02
18 -127242.6055372489 1.75D+00 3.43D-01 11316.8
!! 1783 symmetry forbidden rotations with max = 1.69D-02
Setting level-shift to 2.62 to force positive preconditioner
!! 426 symmetry forbidden rotations with max = 7.33D-04
!! 1776 symmetry forbidden rotations with max = 1.66D-02
!! 1776 symmetry forbidden rotations with max = 1.66D-02
19 -127242.8815263858 1.20D+00 2.85D-01 11777.5
!! 1812 symmetry forbidden rotations with max = 1.60D-02
Setting level-shift to 2.37 to force positive preconditioner
!! 416 symmetry forbidden rotations with max = 7.27D-04
!! 1813 symmetry forbidden rotations with max = 1.25D-02
20 -127243.1237015966 1.38D+00 2.93D-01 12004.3
!! 1803 symmetry forbidden rotations with max = 1.11D-02
Setting level-shift to 2.33 to force positive preconditioner
!! 438 symmetry forbidden rotations with max = 4.63D-04
!! 1814 symmetry forbidden rotations with max = 1.37D-02
!! 1801 symmetry forbidden rotations with max = 1.26D-02
21 -127243.2987049141 9.92D-01 2.09D-01 12452.7
!! 1751 symmetry forbidden rotations with max = 1.20D-02
Setting level-shift to 2.16 to force positive preconditioner
!! 421 symmetry forbidden rotations with max = 4.54D-04
!! 1749 symmetry forbidden rotations with max = 1.27D-02
22 -127243.4522891152 1.27D+00 2.80D-01 12679.6
!! 1792 symmetry forbidden rotations with max = 1.12D-02
Setting level-shift to 2.25 to force positive preconditioner
!! 437 symmetry forbidden rotations with max = 3.60D-04
!! 1793 symmetry forbidden rotations with max = 1.34D-02
!! 1799 symmetry forbidden rotations with max = 1.21D-02
23 -127243.5778970664 7.32D-01 1.35D-01 13141.2
!! 1855 symmetry forbidden rotations with max = 1.18D-02
Setting level-shift to 2.16 to force positive preconditioner
!! 398 symmetry forbidden rotations with max = 3.08D-04
!! 1858 symmetry forbidden rotations with max = 1.14D-02
24 -127243.6872060489 8.82D-01 1.86D-01 13367.6
!! 1783 symmetry forbidden rotations with max = 1.12D-02
Setting level-shift to 2.16 to force positive preconditioner
!! 389 symmetry forbidden rotations with max = 2.51D-04
!! 1785 symmetry forbidden rotations with max = 1.08D-02
!! 1778 symmetry forbidden rotations with max = 1.04D-02
25 -127243.7638160312 6.85D-01 1.16D-01 13827.2
!! 1743 symmetry forbidden rotations with max = 1.24D-02
Setting level-shift to 2.17 to force positive preconditioner
!! 389 symmetry forbidden rotations with max = 2.15D-04
!! 1741 symmetry forbidden rotations with max = 1.17D-02
26 -127243.8305879475 8.97D-01 1.43D-01 14053.6
!! 1844 symmetry forbidden rotations with max = 1.29D-02
Setting level-shift to 2.15 to force positive preconditioner
!! 399 symmetry forbidden rotations with max = 2.31D-04
!! 1850 symmetry forbidden rotations with max = 9.85D-03
!! 1844 symmetry forbidden rotations with max = 9.41D-03
27 -127243.8949259925 5.18D-01 1.06D-01 14505.4
!! 1702 symmetry forbidden rotations with max = 1.15D-02
Setting level-shift to 2.16 to force positive preconditioner
!! 317 symmetry forbidden rotations with max = 1.67D-04
!! 1702 symmetry forbidden rotations with max = 1.05D-02
!! 1706 symmetry forbidden rotations with max = 1.02D-02
28 -127243.9551713738 8.25D-01 1.18D-01 14956.9
!! 1871 symmetry forbidden rotations with max = 1.08D-02
Setting level-shift to 2.14 to force positive preconditioner
!! 372 symmetry forbidden rotations with max = 2.68D-04
!! 1876 symmetry forbidden rotations with max = 9.93D-03
!! 1869 symmetry forbidden rotations with max = 9.35D-03
29 -127244.0074840061 4.39D-01 9.07D-02 15408.7
!! 1744 symmetry forbidden rotations with max = 1.13D-02
Setting level-shift to 2.14 to force positive preconditioner
!! 283 symmetry forbidden rotations with max = 1.35D-04
!! 1754 symmetry forbidden rotations with max = 1.01D-02
!! 1747 symmetry forbidden rotations with max = 9.51D-03
30 -127244.0587775890 7.88D-01 1.22D-01 15868.1
!! 1873 symmetry forbidden rotations with max = 8.55D-03
Setting level-shift to 2.11 to force positive preconditioner
!! 380 symmetry forbidden rotations with max = 3.81D-04
!! 1870 symmetry forbidden rotations with max = 1.31D-02
!! 1875 symmetry forbidden rotations with max = 1.07D-02
31 -127244.1046943478 3.83D-01 1.07D-01 16311.9
!! 1750 symmetry forbidden rotations with max = 1.08D-02
Setting level-shift to 2.11 to force positive preconditioner
!! 275 symmetry forbidden rotations with max = 1.21D-04
!! 1746 symmetry forbidden rotations with max = 1.03D-02
!! 1750 symmetry forbidden rotations with max = 1.07D-02
32 -127244.1520083873 7.82D-01 1.22D-01 16763.3
!! 1771 symmetry forbidden rotations with max = 1.16D-02
Setting level-shift to 2.06 to force positive preconditioner
!! 368 symmetry forbidden rotations with max = 4.93D-04
!! 1770 symmetry forbidden rotations with max = 1.38D-02
!! 1775 symmetry forbidden rotations with max = 1.30D-02
!! 1770 symmetry forbidden rotations with max = 1.26D-02
33 -127244.1953776487 3.56D-01 1.25D-01 17442.0
!! 1755 symmetry forbidden rotations with max = 1.10D-02
Setting level-shift to 2.06 to force positive preconditioner
!! 260 symmetry forbidden rotations with max = 1.61D-04
!! 1747 symmetry forbidden rotations with max = 1.09D-02
!! 1742 symmetry forbidden rotations with max = 1.12D-02
34 -127244.2363579535 7.31D-01 1.28D-01 17893.5
ga_iter_lsolve: convergence stagnant ... aborting solve
Increased level shift to 2.00
!! 359 symmetry forbidden rotations with max = 2.12D-04
!! 1729 symmetry forbidden rotations with max = 1.46D-02
!! 1726 symmetry forbidden rotations with max = 2.18D-02
!! 1729 symmetry forbidden rotations with max = 3.01D-02
35 -127244.5403393933 3.46D-01 6.55D-02 18564.3
!! 1837 symmetry forbidden rotations with max = 3.77D-02
ga_iter_lsolve: convergence stagnant ... aborting solve
Disabled NR: increased maxiter to ***
ga_iter_lsolve: convergence stagnant ... aborting solve
Increased level shift to 2.00
!! 292 symmetry forbidden rotations with max = 3.24D-04
!! 1821 symmetry forbidden rotations with max = 2.19D-02
!! 1822 symmetry forbidden rotations with max = 2.46D-02
36 -127244.5566252824 3.07D-01 4.55D-02 19416.3
ga_iter_lsolve: convergence stagnant ... aborting solve
Increased level shift to 2.00
!! 262 symmetry forbidden rotations with max = 1.77D-04
!! 1823 symmetry forbidden rotations with max = 1.33D-02
!! 1842 symmetry forbidden rotations with max = 2.61D-02
37 -127244.6004053958 3.63D-01 3.92D-02 19861.6
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 415 symmetry forbidden rotations with max = 7.33D-02
!! 1880 symmetry forbidden rotations with max = 7.32D-02
!! 1860 symmetry forbidden rotations with max = 4.27D-02
!! 1859 symmetry forbidden rotations with max = 2.47D-02
!! 1849 symmetry forbidden rotations with max = 1.43D-02
38 -127244.6261350577 3.38D-01 5.50D-02 20746.2
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 381 symmetry forbidden rotations with max = 8.29D-02
!! 1846 symmetry forbidden rotations with max = 4.64D-02
!! 1847 symmetry forbidden rotations with max = 3.21D-02
!! 1849 symmetry forbidden rotations with max = 2.26D-02
39 -127244.6543646477 4.70D-01 5.81D-02 21414.4
ga_iter_lsolve: convergence stagnant ... aborting solve
Increased level shift to 2.00
!! 326 symmetry forbidden rotations with max = 2.98D-04
!! 1819 symmetry forbidden rotations with max = 2.00D-02
40 -127244.6810224190 3.32D-01 4.52D-02 21637.6
ga_iter_lsolve: convergence stagnant ... aborting solve
Increased level shift to 2.00
!! 273 symmetry forbidden rotations with max = 1.93D-04
!! 1806 symmetry forbidden rotations with max = 1.06D-02
41 -127244.6972157269 2.77D-01 3.60D-02 21860.5
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 333 symmetry forbidden rotations with max = 7.99D-02
!! 1850 symmetry forbidden rotations with max = 4.96D-02
!! 1806 symmetry forbidden rotations with max = 3.14D-02
!! 1794 symmetry forbidden rotations with max = 1.87D-02
!! 1799 symmetry forbidden rotations with max = 5.00D-03
42 -127244.7077074214 2.65D-01 4.63D-02 22751.2
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 336 symmetry forbidden rotations with max = 4.51D-02
!! 1842 symmetry forbidden rotations with max = 5.35D-02
!! 1827 symmetry forbidden rotations with max = 2.98D-02
!! 1804 symmetry forbidden rotations with max = 1.91D-02
!! 1794 symmetry forbidden rotations with max = 1.05D-02
43 -127244.7208406845 3.25D-01 4.86D-02 23644.6
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 345 symmetry forbidden rotations with max = 9.68D-02
!! 1827 symmetry forbidden rotations with max = 5.80D-02
!! 1788 symmetry forbidden rotations with max = 3.27D-02
!! 1790 symmetry forbidden rotations with max = 1.93D-02
!! 1784 symmetry forbidden rotations with max = 1.37D-02
44 -127244.7393906362 2.36D-01 3.87D-02 24529.3
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 313 symmetry forbidden rotations with max = 8.98D-02
!! 1827 symmetry forbidden rotations with max = 2.97D-02
!! 1805 symmetry forbidden rotations with max = 1.86D-02
!! 1769 symmetry forbidden rotations with max = 1.03D-02
45 -127244.7540632681 2.94D-01 3.62D-02 25205.8
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 212 symmetry forbidden rotations with max = 1.19D-01
!! 1862 symmetry forbidden rotations with max = 4.91D-02
!! 1815 symmetry forbidden rotations with max = 2.88D-02
!! 1768 symmetry forbidden rotations with max = 1.97D-02
!! 1748 symmetry forbidden rotations with max = 1.44D-02
46 -127244.7709079692 2.35D-01 2.61D-02 26096.0
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 348 symmetry forbidden rotations with max = 1.13D-01
!! 1844 symmetry forbidden rotations with max = 7.16D-02
!! 1809 symmetry forbidden rotations with max = 4.23D-02
!! 1791 symmetry forbidden rotations with max = 2.17D-02
!! 1771 symmetry forbidden rotations with max = 1.06D-02
!! 1725 symmetry forbidden rotations with max = 1.18D-02
47 -127244.7778146345 1.83D-01 1.76D-02 27218.0
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 302 symmetry forbidden rotations with max = 2.79D-02
!! 1824 symmetry forbidden rotations with max = 3.83D-02
!! 1788 symmetry forbidden rotations with max = 2.38D-02
!! 1722 symmetry forbidden rotations with max = 1.23D-02
48 -127244.7854474588 1.26D-01 1.79D-02 27886.3
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 273 symmetry forbidden rotations with max = 2.79D-02
!! 1754 symmetry forbidden rotations with max = 2.96D-02
!! 1726 symmetry forbidden rotations with max = 1.61D-02
!! 1709 symmetry forbidden rotations with max = 7.55D-03
49 -127244.7898167290 1.48D-01 1.70D-02 28587.2
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 273 symmetry forbidden rotations with max = 6.10D-02
!! 1774 symmetry forbidden rotations with max = 4.18D-02
!! 1756 symmetry forbidden rotations with max = 3.03D-02
!! 1715 symmetry forbidden rotations with max = 2.21D-02
!! 1677 symmetry forbidden rotations with max = 1.38D-02
50 -127244.7934005402 1.15D-01 1.59D-02 29478.1
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 270 symmetry forbidden rotations with max = 3.09D-02
!! 1763 symmetry forbidden rotations with max = 3.17D-02
!! 1713 symmetry forbidden rotations with max = 1.70D-02
!! 1659 symmetry forbidden rotations with max = 8.97D-03
!! 1630 symmetry forbidden rotations with max = 6.95D-03
51 -127244.7959782607 9.13D-02 1.12D-02 30379.0
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 224 symmetry forbidden rotations with max = 9.47D-03
!! 1752 symmetry forbidden rotations with max = 4.05D-02
!! 1699 symmetry forbidden rotations with max = 2.53D-02
!! 1657 symmetry forbidden rotations with max = 1.10D-02
52 -127244.7985798178 1.01D-01 9.87D-03 31068.3
*** WARNING: SMALL OCC-VIRT ORBITAL ENERGY DIFFERENCE DETECTED
(Including frequency factor for response)
This is going to lead to diverging respose properties
I have adjusted the denominator to a value of 1E-5
*** WARNING: SMALL OCC-VIRT ORBITAL ENERGY DIFFERENCE DETECTED
(Including frequency factor for response)
This is going to lead to diverging respose properties
I have adjusted the denominator to a value of 1E-5
*** WARNING: SMALL OCC-VIRT ORBITAL ENERGY DIFFERENCE DETECTED
(Including frequency factor for response)
This is going to lead to diverging respose properties
I have adjusted the denominator to a value of 1E-5
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 243 symmetry forbidden rotations with max = 1.90D-02
!! 1708 symmetry forbidden rotations with max = 1.40D-02
!! 1626 symmetry forbidden rotations with max = 9.34D-03
53 -127244.8029537473 9.68D-02 1.24D-02 31523.5
ga_iter_lsolve: convergence stagnant ... aborting solve
Increased level shift to 2.00
!! 99 symmetry forbidden rotations with max = 5.40D-05
!! 1452 symmetry forbidden rotations with max = 2.14D-03
54 -127244.8042453961 6.47D-02 1.24D-02 31746.4
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 156 symmetry forbidden rotations with max = 1.71D-02
!! 1753 symmetry forbidden rotations with max = 3.27D-02
!! 1640 symmetry forbidden rotations with max = 1.06D-02
55 -127244.8060062909 1.21D-01 1.32D-02 32184.5
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 271 symmetry forbidden rotations with max = 1.64D-02
!! 1686 symmetry forbidden rotations with max = 9.66D-03
!! 1585 symmetry forbidden rotations with max = 6.26D-03
!! 1607 symmetry forbidden rotations with max = 6.17D-03
56 -127244.8105613838 1.92D-01 2.23D-02 32861.0
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 13 symmetry forbidden rotations with max = 7.54D-03
!! 1799 symmetry forbidden rotations with max = 5.63D-02
!! 1758 symmetry forbidden rotations with max = 3.37D-02
!! 1720 symmetry forbidden rotations with max = 1.95D-02
!! 1679 symmetry forbidden rotations with max = 1.02D-02
57 -127244.8153084521 1.61D-01 2.80D-02 33766.9
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 267 symmetry forbidden rotations with max = 1.55D-02
!! 1756 symmetry forbidden rotations with max = 3.01D-02
!! 1707 symmetry forbidden rotations with max = 1.68D-02
!! 1612 symmetry forbidden rotations with max = 7.95D-03
!! 1531 symmetry forbidden rotations with max = 2.59D-03
58 -127244.8175831264 1.22D-01 2.23D-02 34665.9
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 166 symmetry forbidden rotations with max = 1.47D-02
!! 1718 symmetry forbidden rotations with max = 2.14D-02
!! 1625 symmetry forbidden rotations with max = 9.30D-03
59 -127244.8201411288 8.89D-02 9.61D-03 35114.1
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 227 symmetry forbidden rotations with max = 5.24D-02
!! 1711 symmetry forbidden rotations with max = 1.56D-02
!! 1595 symmetry forbidden rotations with max = 7.26D-03
!! 1506 symmetry forbidden rotations with max = 4.85D-03
60 -127244.8214683044 7.99D-02 8.21D-03 35785.1
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 205 symmetry forbidden rotations with max = 1.45D-02
!! 1793 symmetry forbidden rotations with max = 3.36D-02
!! 1721 symmetry forbidden rotations with max = 2.12D-02
!! 1637 symmetry forbidden rotations with max = 1.29D-02
!! 1451 symmetry forbidden rotations with max = 3.70D-03
61 -127244.8223269127 5.81D-02 1.01D-02 36675.8
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 147 symmetry forbidden rotations with max = 2.52D-03
!! 1539 symmetry forbidden rotations with max = 7.70D-03
!! 1376 symmetry forbidden rotations with max = 2.97D-03
62 -127244.8227974807 5.89D-02 8.51D-03 37121.5
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 149 symmetry forbidden rotations with max = 6.89D-03
!! 1629 symmetry forbidden rotations with max = 1.06D-02
!! 1467 symmetry forbidden rotations with max = 4.36D-03
63 -127244.8233244334 4.78D-02 5.67D-03 37567.0
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 172 symmetry forbidden rotations with max = 4.81D-03
!! 1596 symmetry forbidden rotations with max = 1.19D-02
!! 1341 symmetry forbidden rotations with max = 2.87D-03
64 -127244.8238038980 3.89D-02 3.62D-03 38012.7
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 117 symmetry forbidden rotations with max = 2.10D-03
!! 1576 symmetry forbidden rotations with max = 7.76D-03
!! 1492 symmetry forbidden rotations with max = 5.33D-03
!! 1333 symmetry forbidden rotations with max = 2.95D-03
65 -127244.8240316301 4.24D-02 3.82D-03 38673.6
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 129 symmetry forbidden rotations with max = 2.48D-03
!! 1540 symmetry forbidden rotations with max = 7.54D-03
!! 1342 symmetry forbidden rotations with max = 2.20D-03
66 -127244.8244789539 4.42D-02 6.32D-03 39119.1
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 110 symmetry forbidden rotations with max = 2.70D-03
!! 1559 symmetry forbidden rotations with max = 7.77D-03
!! 1425 symmetry forbidden rotations with max = 4.20D-03
67 -127244.8248828142 4.58D-02 5.92D-03 39564.6
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 152 symmetry forbidden rotations with max = 1.89D-03
!! 1471 symmetry forbidden rotations with max = 4.79D-03
!! 1337 symmetry forbidden rotations with max = 2.32D-03
!! 1359 symmetry forbidden rotations with max = 1.91D-03
68 -127244.8253192481 4.71D-02 6.43D-03 40242.7
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 117 symmetry forbidden rotations with max = 3.84D-03
!! 1617 symmetry forbidden rotations with max = 1.20D-02
!! 1504 symmetry forbidden rotations with max = 7.40D-03
!! 1315 symmetry forbidden rotations with max = 1.81D-03
69 -127244.8256671684 4.11D-02 5.79D-03 40911.7
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 116 symmetry forbidden rotations with max = 2.16D-02
!! 1545 symmetry forbidden rotations with max = 6.29D-03
!! 1309 symmetry forbidden rotations with max = 2.62D-03
!! 1338 symmetry forbidden rotations with max = 2.79D-03
70 -127244.8260201507 4.20D-02 5.10D-03 41580.6
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 120 symmetry forbidden rotations with max = 1.60D-03
!! 1559 symmetry forbidden rotations with max = 5.85D-03
!! 1391 symmetry forbidden rotations with max = 2.35D-03
71 -127244.8264723678 3.85D-02 4.15D-03 42026.3
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 121 symmetry forbidden rotations with max = 2.88D-03
!! 1390 symmetry forbidden rotations with max = 1.06D-02
!! 1307 symmetry forbidden rotations with max = 6.33D-03
!! 1300 symmetry forbidden rotations with max = 2.08D-03
!! 1265 symmetry forbidden rotations with max = 1.46D-03
72 -127244.8266751885 3.45D-02 5.27D-03 42923.9
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 113 symmetry forbidden rotations with max = 1.83D-03
!! 1538 symmetry forbidden rotations with max = 4.89D-03
!! 1179 symmetry forbidden rotations with max = 1.95D-03
73 -127244.8268562747 3.00D-02 3.57D-03 43383.0
!! 72 symmetry forbidden rotations with max = 6.59D-04
!! 1506 symmetry forbidden rotations with max = 8.82D-03
!! 1236 symmetry forbidden rotations with max = 1.06D-03
74 -127244.8269823093 2.11D-02 2.78D-03 43839.2
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 85 symmetry forbidden rotations with max = 1.29D-03
!! 1345 symmetry forbidden rotations with max = 4.53D-03
!! 1173 symmetry forbidden rotations with max = 9.00D-04
75 -127244.8270835509 1.85D-02 2.26D-03 44281.3
!! 60 symmetry forbidden rotations with max = 7.97D-04
!! 1345 symmetry forbidden rotations with max = 3.74D-03
!! 1084 symmetry forbidden rotations with max = 1.11D-03
76 -127244.8271454169 1.72D-02 2.43D-03 44726.9
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 58 symmetry forbidden rotations with max = 1.29D-03
!! 1373 symmetry forbidden rotations with max = 3.55D-03
!! 1055 symmetry forbidden rotations with max = 5.16D-04
77 -127244.8272060611 1.34D-02 1.38D-03 45179.6
!! 40 symmetry forbidden rotations with max = 5.14D-04
!! 1278 symmetry forbidden rotations with max = 2.33D-03
!! 1083 symmetry forbidden rotations with max = 7.39D-04
78 -127244.8272396949 1.38D-02 1.35D-03 45635.9
!! 55 symmetry forbidden rotations with max = 4.34D-04
!! 1176 symmetry forbidden rotations with max = 1.89D-03
!! 975 symmetry forbidden rotations with max = 7.57D-04
79 -127244.8272769551 1.26D-02 1.89D-03 46073.9
!! 52 symmetry forbidden rotations with max = 6.00D-04
!! 1281 symmetry forbidden rotations with max = 2.24D-03
!! 972 symmetry forbidden rotations with max = 6.07D-04
80 -127244.8273048538 1.04D-02 1.22D-03 46519.6
!! 35 symmetry forbidden rotations with max = 3.03D-04
!! 1263 symmetry forbidden rotations with max = 1.85D-03
!! 989 symmetry forbidden rotations with max = 5.39D-04
81 -127244.8273308945 1.10D-02 1.55D-03 46965.0
ga_iter_lsolve: convergence stagnant ... aborting solve
!! 42 symmetry forbidden rotations with max = 1.11D-03
!! 1152 symmetry forbidden rotations with max = 1.52D-03
!! 1032 symmetry forbidden rotations with max = 6.28D-04
82 -127244.8273571555 1.00D-02 1.30D-03 47410.7
!! 39 symmetry forbidden rotations with max = 4.33D-04
!! 1196 symmetry forbidden rotations with max = 2.17D-03
!! 940 symmetry forbidden rotations with max = 3.74D-04
83 -127244.8273743063 9.99D-03 9.54D-04 47858.9
!! 32 symmetry forbidden rotations with max = 4.60D-04
!! 1198 symmetry forbidden rotations with max = 1.56D-03
!! 881 symmetry forbidden rotations with max = 4.07D-04
84 -127244.8273916942 7.10D-03 7.38D-04 48307.4
!! 30 symmetry forbidden rotations with max = 2.05D-04
!! 1116 symmetry forbidden rotations with max = 1.76D-03
!! 856 symmetry forbidden rotations with max = 3.40D-04
85 -127244.8274008006 6.99D-03 1.01D-03 48753.2
!! 24 symmetry forbidden rotations with max = 2.66D-04
!! 1158 symmetry forbidden rotations with max = 1.34D-03
!! 925 symmetry forbidden rotations with max = 4.77D-04
86 -127244.8274104186 5.51D-03 8.05D-04 49198.7
!! 30 symmetry forbidden rotations with max = 3.85D-05
!! 1014 symmetry forbidden rotations with max = 1.79D-03
!! 810 symmetry forbidden rotations with max = 3.40D-04
87 -127244.8274167534 5.24D-03 6.00D-04 49644.2
!! 20 symmetry forbidden rotations with max = 6.69D-05
!! 1143 symmetry forbidden rotations with max = 1.19D-03
!! 811 symmetry forbidden rotations with max = 2.64D-04
88 -127244.8274228931 4.45D-03 5.15D-04 50089.6
!! 15 symmetry forbidden rotations with max = 1.42D-04
!! 978 symmetry forbidden rotations with max = 1.07D-03
!! 803 symmetry forbidden rotations with max = 2.78D-04
89 -127244.8274262111 4.56D-03 5.79D-04 50542.2
!! 20 symmetry forbidden rotations with max = 9.81D-05
!! 1048 symmetry forbidden rotations with max = 9.10D-04
!! 833 symmetry forbidden rotations with max = 3.38D-04
90 -127244.8274316418 3.63D-03 3.33D-04 50991.1
!! 15 symmetry forbidden rotations with max = 7.67D-05
!! 912 symmetry forbidden rotations with max = 7.49D-04
!! 736 symmetry forbidden rotations with max = 1.59D-04
91 -127244.8274339862 3.29D-03 3.66D-04 51443.4
!! 5 symmetry forbidden rotations with max = 3.01D-05
!! 1042 symmetry forbidden rotations with max = 1.11D-03
!! 644 symmetry forbidden rotations with max = 2.60D-04
92 -127244.8274360614 2.75D-03 3.53D-04 51881.2
!! 10 symmetry forbidden rotations with max = 6.51D-05
!! 955 symmetry forbidden rotations with max = 5.58D-04
!! 670 symmetry forbidden rotations with max = 1.73D-04
93 -127244.8274375582 2.41D-03 2.81D-04 52320.8
!! 4 symmetry forbidden rotations with max = 6.89D-05
!! 941 symmetry forbidden rotations with max = 7.60D-04
!! 659 symmetry forbidden rotations with max = 1.49D-04
94 -127244.8274386455 1.98D-03 2.17D-04 52766.3
!! 5 symmetry forbidden rotations with max = 1.77D-05
!! 778 symmetry forbidden rotations with max = 1.99D-04
!! 588 symmetry forbidden rotations with max = 1.33D-04
95 -127244.8274392978 1.71D-03 1.95D-04 53204.5
!! 4 symmetry forbidden rotations with max = 1.39D-05
!! 936 symmetry forbidden rotations with max = 5.19D-04
!! 510 symmetry forbidden rotations with max = 7.68D-05
96 -127244.8274398051 1.27D-03 1.28D-04 53652.8
!! 4 symmetry forbidden rotations with max = 1.18D-05
!! 701 symmetry forbidden rotations with max = 1.80D-04
!! 533 symmetry forbidden rotations with max = 8.51D-05
97 -127244.8274401604 1.25D-03 1.71D-04 54090.7
!! 4 symmetry forbidden rotations with max = 2.32D-05
!! 707 symmetry forbidden rotations with max = 2.49D-04
!! 480 symmetry forbidden rotations with max = 6.23D-05
98 -127244.8274404890 1.23D-03 1.91D-04 54543.1
!! 3 symmetry forbidden rotations with max = 3.12D-06
!! 764 symmetry forbidden rotations with max = 2.61D-04
!! 465 symmetry forbidden rotations with max = 6.73D-05
99 -127244.8274407418 9.66D-04 1.23D-04 54988.4
!! 3 symmetry forbidden rotations with max = 4.14D-06
!! 660 symmetry forbidden rotations with max = 1.81D-04
!! 428 symmetry forbidden rotations with max = 4.56D-05
100 -127244.8274409975 1.03D-03 1.04D-04 55433.9
!! 2 symmetry forbidden rotations with max = 2.85D-06
!! 698 symmetry forbidden rotations with max = 2.11D-04
!! 513 symmetry forbidden rotations with max = 7.81D-05
101 -127244.8274411907 8.30D-04 1.11D-04 55879.0
!! 5 symmetry forbidden rotations with max = 1.01D-05
!! 632 symmetry forbidden rotations with max = 1.61D-04
!! 417 symmetry forbidden rotations with max = 3.95D-05
102 -127244.8274413437 8.47D-04 8.47D-05 56324.1
!! 2 symmetry forbidden rotations with max = 4.04D-06
!! 694 symmetry forbidden rotations with max = 2.43D-04
!! 448 symmetry forbidden rotations with max = 7.16D-05
103 -127244.8274414830 7.17D-04 8.80D-05 56769.2
!! 2 symmetry forbidden rotations with max = 2.38D-06
!! 497 symmetry forbidden rotations with max = 6.50D-05
!! 363 symmetry forbidden rotations with max = 2.92D-05
104 -127244.8274415903 8.05D-04 8.06D-05 57214.3
!! 3 symmetry forbidden rotations with max = 2.07D-06
!! 712 symmetry forbidden rotations with max = 2.74D-04
!! 414 symmetry forbidden rotations with max = 4.80D-05
105 -127244.8274416848 5.28D-04 6.86D-05 57659.6
!! 1 symmetry forbidden rotations with max = 1.16D-06
!! 416 symmetry forbidden rotations with max = 3.73D-05
!! 306 symmetry forbidden rotations with max = 2.14D-05
106 -127244.8274417483 5.57D-04 8.64D-05 58111.8
!! 1 symmetry forbidden rotations with max = 2.81D-06
!! 599 symmetry forbidden rotations with max = 1.56D-04
!! 312 symmetry forbidden rotations with max = 2.82D-05
107 -127244.8274418023 3.79D-04 4.77D-05 58562.5
Total DFT energy = -127244.827441802292
One electron energy = -350858.963475476019
Coulomb energy = 138825.897113902174
Exchange-Corr. energy = -2740.437743280313
Nuclear repulsion energy = 87528.676663051869
Numeric. integr. density = 1196.000007391464
Total iterative time = 58560.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 469 Occ=2.814690D-04 E=-4.400563D-01 Symmetry=a1'
MO Center= 1.4D-16, 1.4D-16, 1.1D-16, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.251572 8 Pd s 275 -0.251572 10 Pd s
304 -0.251572 11 Pd s 213 0.247236 8 Pd s
271 0.247236 10 Pd s 300 0.247236 11 Pd s
10 0.164038 1 Pd s 561 0.164038 20 Pd s
209 -0.151272 8 Pd s 267 -0.151272 10 Pd s
Vector 470 Occ=************ E=-3.913583D-01 Symmetry=e'
MO Center= 2.0D-01, 4.8D-01, -5.6D-17, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.489856 11 Pd s 275 -0.387902 10 Pd s
300 -0.226191 11 Pd s 28 0.182608 1 Pd dyz
579 -0.182608 20 Pd dyz 271 0.179110 10 Pd s
296 0.163125 11 Pd s 242 0.150800 9 Pd s
Vector 471 Occ=2.044216D-03 E=-3.913580D-01 Symmetry=e'
MO Center= -2.0D-01, -4.8D-01, 0.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.506763 8 Pd s 275 -0.341696 10 Pd s
213 -0.234001 8 Pd s 26 -0.182610 1 Pd dxz
577 0.182610 20 Pd dxz 209 0.168757 8 Pd s
304 -0.165067 11 Pd s 271 0.157775 10 Pd s
474 0.156007 17 Pd s
Vector 472 Occ=3.324113D-03 E=-3.724489D-01 Symmetry=a2"
MO Center= -1.4D-17, -3.8D-17, 5.6D-16, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.400000 1 Pd s 565 -0.400000 20 Pd s
10 -0.246165 1 Pd s 561 0.246165 20 Pd s
287 0.210205 10 Pd dxz 318 0.210205 11 Pd dyz
6 0.162820 1 Pd s 557 -0.162820 20 Pd s
229 -0.153881 8 Pd dxz 231 -0.153881 8 Pd dyz
Vector 473 Occ=************ E=-3.569871D-01 Symmetry=a1'
MO Center= 3.2D-16, 0.0D+00, 2.2D-16, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.317166 1 Pd s 565 0.317166 20 Pd s
246 -0.240725 9 Pd s 333 -0.240725 12 Pd s
478 -0.240725 17 Pd s 232 0.231978 8 Pd dzz
290 0.231978 10 Pd dzz 319 0.231978 11 Pd dzz
288 -0.175106 10 Pd dyy 314 -0.175106 11 Pd dxx
Vector 474 Occ=1.582338D-02 E=-3.514335D-01 Symmetry=a1'
MO Center= 3.2D-16, 1.1D-16, 0.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.495801 8 Pd dxy 246 -0.359990 9 Pd s
333 -0.359990 12 Pd s 478 -0.359990 17 Pd s
217 0.315419 8 Pd s 275 0.315419 10 Pd s
304 0.315419 11 Pd s 285 0.251034 10 Pd dxx
317 0.251034 11 Pd dyy 286 -0.247901 10 Pd dxy
Vector 475 Occ=************ E=-3.497891D-01 Symmetry=e'
MO Center= 8.6D-01, -5.1D-01, 0.0D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -0.320102 10 Pd dxy 304 0.313102 11 Pd s
246 0.294676 9 Pd s 217 -0.267063 8 Pd s
478 -0.251317 17 Pd s 507 0.237967 18 Pd s
420 -0.227461 15 Pd s 242 -0.196317 9 Pd s
391 0.174564 14 Pd s 315 -0.171058 11 Pd dxy
Vector 476 Occ=************ E=-3.497869D-01 Symmetry=e'
MO Center= -8.6D-01, 5.1D-01, -5.6D-17, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.334872 10 Pd s 333 0.315242 12 Pd s
315 -0.286620 11 Pd dxy 536 0.232088 19 Pd s
329 -0.210023 12 Pd s 362 0.209182 13 Pd s
217 -0.207314 8 Pd s 449 -0.202953 16 Pd s
478 -0.195168 17 Pd s 227 0.183001 8 Pd dxx
Vector 477 Occ=************ E=-3.480712D-01 Symmetry=e"
MO Center= 8.6D-01, -2.5D-01, -1.1D-16, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.597652 10 Pd dyz 101 0.335017 4 Pd s
130 -0.335561 5 Pd s 652 -0.335017 23 Pd s
681 0.335561 24 Pd s 316 0.300666 11 Pd dxz
260 -0.272525 9 Pd dyz 25 -0.258750 1 Pd dxy
576 0.258750 20 Pd dxy 229 -0.243009 8 Pd dxz
Vector 478 Occ=************ E=-3.480674D-01 Symmetry=e"
MO Center= -8.6D-01, 2.5D-01, -4.4D-16, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.516730 11 Pd dxz 231 -0.388478 8 Pd dyz
229 0.364652 8 Pd dxz 159 -0.304088 6 Pd s
710 0.304088 25 Pd s 72 -0.300901 3 Pd s
623 0.300901 22 Pd s 345 -0.292484 12 Pd dxz
188 0.280324 7 Pd s 739 -0.280324 26 Pd s
Vector 479 Occ=6.776805D-04 E=-3.374040D-01 Symmetry=a2"
MO Center= 5.6D-16, -1.5D-16, 2.2D-16, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.516153 10 Pd dxz 318 0.516153 11 Pd dyz
14 0.438924 1 Pd s 565 -0.438924 20 Pd s
229 -0.377850 8 Pd dxz 231 -0.377850 8 Pd dyz
17 0.195826 1 Pd pz 568 0.195826 20 Pd pz
43 -0.187276 2 Pd s 72 -0.187276 3 Pd s
Vector 480 Occ=7.878325D-03 E=-3.330923D-01 Symmetry=e'
MO Center= -3.9D-01, 7.4D-02, -5.6D-17, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.324815 8 Pd dxy 391 0.313756 14 Pd s
449 -0.315145 16 Pd s 286 -0.298385 10 Pd dxy
28 0.257311 1 Pd dyz 579 -0.257311 20 Pd dyz
317 -0.237552 11 Pd dyy 306 -0.227892 11 Pd py
489 0.223076 17 Pd dxy 217 -0.205300 8 Pd s
Vector 481 Occ=1.732050D-02 E=-3.330904D-01 Symmetry=e'
MO Center= 3.9D-01, -7.4D-02, 5.6D-17, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.356297 11 Pd dxy 536 -0.287004 19 Pd s
362 -0.276664 13 Pd s 507 0.269212 18 Pd s
276 0.267493 10 Pd px 26 -0.257334 1 Pd dxz
420 0.256446 15 Pd s 577 0.257334 20 Pd dxz
275 -0.232164 10 Pd s 285 0.221778 10 Pd dxx
Vector 482 Occ=1.925412D-02 E=-3.295581D-01 Symmetry=e"
MO Center= 1.1D+00, -1.8D-01, 1.1D-16, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.360369 10 Pd dxz 130 -0.294605 5 Pd s
681 0.294605 24 Pd s 258 0.290465 9 Pd dxz
101 -0.287559 4 Pd s 652 0.287559 23 Pd s
432 -0.279146 15 Pd dxz 492 -0.265518 17 Pd dyz
519 -0.243838 18 Pd dxz 159 0.215480 6 Pd s
Vector 483 Occ=************ E=-3.295551D-01 Symmetry=e"
MO Center= -1.1D+00, 1.8D-01, -1.1D-16, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.362550 12 Pd dyz 318 0.295470 11 Pd dyz
43 0.290459 2 Pd s 594 -0.290459 21 Pd s
188 -0.281355 7 Pd s 739 0.281355 26 Pd s
229 0.250150 8 Pd dxz 25 0.245984 1 Pd dxy
576 -0.245984 20 Pd dxy 72 0.228916 3 Pd s
Vector 484 Occ=************ E=-3.245272D-01 Symmetry=a1'
MO Center= 1.9D-16, 2.2D-16, -1.7D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 0.249287 17 Pd dxy 362 -0.242113 13 Pd s
391 -0.242113 14 Pd s 420 -0.242113 15 Pd s
449 -0.242113 16 Pd s 507 -0.242113 18 Pd s
536 -0.242113 19 Pd s 217 0.221698 8 Pd s
275 0.221698 10 Pd s 304 0.221698 11 Pd s
Vector 485 Occ=************ E=-3.171734D-01 Symmetry=a2'
MO Center= -2.5D-16, -3.3D-16, 0.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 0.333748 10 Pd dxy 315 -0.333748 11 Pd dxy
257 -0.248988 9 Pd dxy 344 0.248988 12 Pd dxy
362 -0.205577 13 Pd s 373 -0.204632 13 Pd dxy
391 0.205577 14 Pd s 402 0.204632 14 Pd dxy
420 0.205577 15 Pd s 449 -0.205577 16 Pd s
Vector 486 Occ=************ E=-3.075261D-01 Symmetry=a1"
MO Center= 4.3D-16, 9.7D-17, 5.6D-17, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -0.437567 10 Pd dyz 316 0.437567 11 Pd dxz
258 0.422108 9 Pd dxz 347 -0.422108 12 Pd dyz
229 -0.320322 8 Pd dxz 231 0.320322 8 Pd dyz
490 -0.309005 17 Pd dxz 492 0.309005 17 Pd dyz
43 -0.257638 2 Pd s 72 0.257638 3 Pd s
Vector 487 Occ=7.386590D-04 E=-3.067448D-01 Symmetry=e'
MO Center= 4.7D-01, -2.2D-03, -2.2D-16, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 0.345482 10 Pd dzz 275 -0.276718 10 Pd s
315 0.253746 11 Pd dxy 130 0.251191 5 Pd s
681 0.251191 24 Pd s 230 0.244404 8 Pd dyy
101 0.231261 4 Pd s 652 0.231261 23 Pd s
391 0.223553 14 Pd s 449 0.223744 16 Pd s
Vector 488 Occ=8.318616D-03 E=-3.067430D-01 Symmetry=e'
MO Center= -4.7D-01, 2.2D-03, 2.2D-16, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.344185 1 Pd dxy 576 0.344185 20 Pd dxy
286 -0.334835 10 Pd dxy 232 0.321518 8 Pd dzz
319 -0.276866 11 Pd dzz 217 -0.257518 8 Pd s
43 0.254425 2 Pd s 594 0.254425 21 Pd s
188 -0.240516 7 Pd s 739 -0.240516 26 Pd s
Vector 489 Occ=1.837854D-02 E=-2.883883D-01 Symmetry=e'
MO Center= 2.0D-01, -1.1D-01, 1.1D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.370937 1 Pd dxy 246 0.369468 9 Pd s
576 0.370937 20 Pd dxy 478 -0.324013 17 Pd s
228 -0.299013 8 Pd dxy 101 -0.267995 4 Pd s
652 -0.267995 23 Pd s 130 0.259067 5 Pd s
681 0.259067 24 Pd s 315 -0.193035 11 Pd dxy
Vector 490 Occ=2.062432D-02 E=-2.883853D-01 Symmetry=e'
MO Center= -2.0D-01, 1.1D-01, -2.2D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.400333 12 Pd s 25 0.274280 1 Pd dxy
576 0.274280 20 Pd dxy 188 -0.258875 7 Pd s
739 -0.258875 26 Pd s 478 -0.239550 17 Pd s
43 -0.236647 2 Pd s 594 -0.236647 21 Pd s
159 0.227491 6 Pd s 710 0.227491 25 Pd s
Vector 491 Occ=4.803471D-03 E=-2.873923D-01 Symmetry=e'
MO Center= 2.9D-01, -4.2D-01, 1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.497382 10 Pd s 217 -0.407365 8 Pd s
26 0.276486 1 Pd dxz 577 -0.276486 20 Pd dxz
391 0.261510 14 Pd s 518 -0.262022 18 Pd dxy
333 0.248998 12 Pd s 115 0.244156 4 Pd dyz
666 -0.244156 23 Pd dyz 449 0.238751 16 Pd s
Vector 492 Occ=************ E=-2.873920D-01 Symmetry=e'
MO Center= -2.9D-01, 4.2D-01, 1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.522320 11 Pd s 217 -0.339089 8 Pd s
547 -0.290658 19 Pd dxy 28 0.276475 1 Pd dyz
579 -0.276475 20 Pd dyz 362 0.268331 13 Pd s
200 0.260638 7 Pd dxz 246 0.261453 9 Pd s
751 -0.260638 26 Pd dxz 420 0.257141 15 Pd s
Vector 493 Occ=************ E=-2.864928D-01 Symmetry=a1'
MO Center= -1.9D-16, 2.5D-16, -5.6D-17, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.279662 1 Pd s 565 0.279662 20 Pd s
276 -0.271010 10 Pd px 306 -0.271010 11 Pd py
217 -0.267997 8 Pd s 275 -0.267997 10 Pd s
304 -0.267997 11 Pd s 518 0.247516 18 Pd dxy
547 0.247516 19 Pd dxy 228 0.221780 8 Pd dxy
Vector 494 Occ=************ E=-2.730370D-01 Symmetry=e"
MO Center= 5.3D-02, 2.1D-01, 0.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.617034 1 Pd dyz 579 0.617034 20 Pd dyz
307 -0.442073 11 Pd pz 26 -0.350392 1 Pd dxz
577 -0.350392 20 Pd dxz 278 0.320694 10 Pd pz
200 0.256782 7 Pd dxz 751 0.256782 26 Pd dxz
173 -0.214289 6 Pd dyz 724 -0.214289 25 Pd dyz
Vector 495 Occ=8.728554D-04 E=-2.730359D-01 Symmetry=e"
MO Center= -5.3D-02, -2.1D-01, 1.1D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.617037 1 Pd dxz 577 0.617037 20 Pd dxz
220 0.440379 8 Pd pz 28 0.350404 1 Pd dyz
579 0.350404 20 Pd dyz 278 -0.325304 10 Pd pz
55 -0.291339 2 Pd dxz 606 -0.291339 21 Pd dxz
25 -0.264735 1 Pd dxy 86 -0.264863 3 Pd dyz
Vector 496 Occ=1.667298D-02 E=-2.703213D-01 Symmetry=a2"
MO Center= -9.7D-17, 2.2D-16, 2.2D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.333672 8 Pd pz 278 0.333672 10 Pd pz
307 0.333672 11 Pd pz 14 0.260897 1 Pd s
565 -0.260897 20 Pd s 55 -0.257445 2 Pd dxz
86 -0.257445 3 Pd dyz 606 -0.257445 21 Pd dxz
637 -0.257445 22 Pd dyz 29 -0.232691 1 Pd dzz
Vector 497 Occ=************ E=-2.633189D-01 Symmetry=a1'
MO Center= 2.9D-16, 3.5D-16, 2.2D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.395128 1 Pd s 565 0.395128 20 Pd s
112 -0.269874 4 Pd dxy 199 -0.269874 7 Pd dxy
663 -0.269874 23 Pd dxy 750 -0.269874 26 Pd dxy
228 -0.263846 8 Pd dxy 261 -0.202390 9 Pd dzz
348 -0.202390 12 Pd dzz 493 -0.202390 17 Pd dzz
Vector 498 Occ=2.822508D-03 E=-2.572983D-01 Symmetry=e'
MO Center= 4.1D-02, -1.4D-01, -1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.342720 4 Pd dxy 663 0.342720 23 Pd dxy
261 0.311744 9 Pd dzz 199 -0.305486 7 Pd dxy
750 -0.305486 26 Pd dxy 547 0.248749 19 Pd dxy
16 0.234346 1 Pd py 567 0.234346 20 Pd py
218 -0.216336 8 Pd px 83 -0.211454 3 Pd dxy
Vector 499 Occ=************ E=-2.572970D-01 Symmetry=e'
MO Center= -4.1D-02, 1.4D-01, 2.2D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.271680 12 Pd dzz 493 -0.268314 17 Pd dzz
518 0.253831 18 Pd dxy 257 -0.243330 9 Pd dxy
15 0.234314 1 Pd px 566 0.234314 20 Pd px
199 0.223238 7 Pd dxy 750 0.223238 26 Pd dxy
305 0.218575 11 Pd px 315 -0.219221 11 Pd dxy
Vector 500 Occ=************ E=-2.557071D-01 Symmetry=e"
MO Center= 6.2D-01, 2.2D-02, -2.2D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.371058 10 Pd dxz 141 0.280413 5 Pd dxy
692 -0.280413 24 Pd dxy 318 -0.254818 11 Pd dyz
15 0.249879 1 Pd px 566 -0.249879 20 Pd px
24 0.238646 1 Pd dxx 27 -0.238646 1 Pd dyy
575 -0.238646 20 Pd dxx 578 0.238646 20 Pd dyy
Vector 501 Occ=************ E=-2.557032D-01 Symmetry=e"
MO Center= -6.2D-01, -2.2D-02, -1.1D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.477285 1 Pd dxy 576 -0.477285 20 Pd dxy
229 -0.283112 8 Pd dxz 318 -0.270932 11 Pd dyz
16 -0.249952 1 Pd py 567 0.249952 20 Pd py
347 -0.231899 12 Pd dyz 550 0.225532 19 Pd dyz
231 -0.221912 8 Pd dyz 28 0.208501 1 Pd dyz
Vector 502 Occ=1.631042D-02 E=-2.522628D-01 Symmetry=e"
MO Center= -3.6D-04, -8.0D-04, -1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.393479 4 Pd dxy 199 -0.394988 7 Pd dxy
663 -0.393479 23 Pd dxy 750 0.394988 26 Pd dxy
492 -0.297102 17 Pd dyz 490 0.292867 17 Pd dxz
318 0.267682 11 Pd dyz 287 -0.253152 10 Pd dxz
83 -0.235761 3 Pd dxy 634 0.235761 22 Pd dxy
Vector 503 Occ=************ E=-2.522610D-01 Symmetry=e"
MO Center= 7.8D-04, 6.2D-04, 0.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.349587 9 Pd dxz 347 0.330641 12 Pd dyz
550 -0.233562 19 Pd dyz 519 -0.230599 18 Pd dxz
229 -0.227939 8 Pd dxz 231 -0.224525 8 Pd dyz
25 -0.217888 1 Pd dxy 140 -0.217871 5 Pd dxx
576 0.217888 20 Pd dxy 691 0.217871 24 Pd dxx
Vector 504 Occ=************ E=-2.521326D-01 Symmetry=e'
MO Center= 2.4D-01, -8.0D-02, 0.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.314363 9 Pd dxy 247 0.241749 9 Pd px
305 -0.240765 11 Pd px 26 -0.226838 1 Pd dxz
577 0.226838 20 Pd dxz 431 -0.221401 15 Pd dxy
275 0.213919 10 Pd s 460 0.213566 16 Pd dxy
228 0.207683 8 Pd dxy 286 0.199499 10 Pd dxy
Vector 505 Occ=************ E=-2.521278D-01 Symmetry=e'
MO Center= -2.4D-01, 8.0D-02, 0.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.335759 8 Pd dxy 344 0.313277 12 Pd dxy
335 0.280207 12 Pd py 277 -0.277872 10 Pd py
28 -0.226866 1 Pd dyz 579 0.226866 20 Pd dyz
25 0.223443 1 Pd dxy 576 0.223443 20 Pd dxy
549 0.214610 19 Pd dyy 373 -0.211679 13 Pd dxy
Vector 506 Occ=8.053497D-03 E=-2.434656D-01 Symmetry=a2'
MO Center= 3.8D-16, -2.6D-16, 5.6D-17, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.334555 9 Pd dxy 344 -0.334555 12 Pd dxy
277 -0.332437 10 Pd py 305 0.332437 11 Pd px
142 0.243988 5 Pd dxz 173 -0.243988 6 Pd dyz
218 -0.243361 8 Pd px 219 0.243361 8 Pd py
693 -0.243988 24 Pd dxz 724 0.243988 25 Pd dyz
Vector 507 Occ=4.682303D-03 E=-2.424768D-01 Symmetry=a2"
MO Center= 5.5D-16, 2.8D-17, 1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.308197 5 Pd dyz 171 0.308197 6 Pd dxz
695 0.308197 24 Pd dyz 722 0.308197 25 Pd dxz
57 0.302895 2 Pd dyz 84 0.302895 3 Pd dxz
608 0.302895 21 Pd dyz 635 0.302895 22 Pd dxz
249 -0.260353 9 Pd pz 336 -0.260353 12 Pd pz
Vector 508 Occ=************ E=-2.408173D-01 Symmetry=e'
MO Center= 3.4D-01, -4.8D-02, -2.2D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.621609 1 Pd dyz 579 -0.621609 20 Pd dyz
489 -0.402686 17 Pd dxy 306 -0.331461 11 Pd py
219 -0.319676 8 Pd py 277 -0.275392 10 Pd py
518 -0.244044 18 Pd dxy 26 0.208235 1 Pd dxz
577 -0.208235 20 Pd dxz 259 0.198986 9 Pd dyy
Vector 509 Occ=************ E=-2.408134D-01 Symmetry=e'
MO Center= -3.4D-01, 4.8D-02, 2.2D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.621582 1 Pd dxz 577 -0.621582 20 Pd dxz
276 -0.342321 10 Pd px 547 -0.326951 19 Pd dxy
218 -0.298022 8 Pd px 305 -0.286238 11 Pd px
257 0.267007 9 Pd dxy 344 -0.235095 12 Pd dxy
518 0.219382 18 Pd dxy 28 -0.208232 1 Pd dyz
Vector 510 Occ=************ E=-2.335874D-01 Symmetry=e"
MO Center= -2.8D-01, 2.5D-01, 1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.451383 12 Pd dyz 84 0.358147 3 Pd dxz
635 0.358147 22 Pd dxz 171 -0.344669 6 Pd dxz
722 -0.344669 25 Pd dxz 461 0.335796 16 Pd dxz
490 -0.329268 17 Pd dxz 318 -0.264411 11 Pd dyz
403 -0.263859 14 Pd dxz 548 -0.259364 19 Pd dxz
Vector 511 Occ=************ E=-2.335851D-01 Symmetry=e"
MO Center= 2.8D-01, -2.5D-01, 1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.440587 9 Pd dxz 57 0.356922 2 Pd dyz
608 0.356922 21 Pd dyz 434 0.341126 15 Pd dyz
144 -0.338020 5 Pd dyz 492 -0.339252 17 Pd dyz
695 -0.338020 24 Pd dyz 287 -0.271292 10 Pd dxz
202 -0.261589 7 Pd dyz 521 -0.262840 18 Pd dyz
Vector 512 Occ=2.087872D-03 E=-2.299653D-01 Symmetry=e'
MO Center= -1.4D-01, 1.0D-02, -1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.441734 1 Pd dxz 577 -0.441734 20 Pd dxz
460 0.346056 16 Pd dxy 431 -0.282549 15 Pd dxy
315 0.270869 11 Pd dxy 230 0.233560 8 Pd dyy
227 -0.224056 8 Pd dxx 404 0.220617 14 Pd dyy
547 0.213640 19 Pd dxy 15 -0.205033 1 Pd px
Vector 513 Occ=1.715977D-02 E=-2.299619D-01 Symmetry=e'
MO Center= 1.4D-01, -1.0D-02, 0.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 0.447477 10 Pd dxy 28 0.441695 1 Pd dyz
579 -0.441695 20 Pd dyz 518 0.377045 18 Pd dxy
315 0.370843 11 Pd dxy 547 0.329303 19 Pd dxy
228 0.263905 8 Pd dxy 115 -0.229370 4 Pd dyz
666 0.229370 23 Pd dyz 335 0.213788 12 Pd py
Vector 514 Occ=1.715977D-02 E=-2.273770D-01 Symmetry=a1'
MO Center= 3.1D-16, -8.3D-17, 1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 0.315895 17 Pd dxy 431 0.255990 15 Pd dxy
460 0.255990 16 Pd dxy 232 -0.252851 8 Pd dzz
290 -0.252851 10 Pd dzz 319 -0.252851 11 Pd dzz
29 -0.173839 1 Pd dzz 580 -0.173839 20 Pd dzz
256 -0.171307 9 Pd dxx 346 -0.171307 12 Pd dyy
Vector 515 Occ=1.800471D-02 E=-2.231370D-01 Symmetry=a2'
MO Center= 5.4D-16, 8.3D-17, 0.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
518 0.307991 18 Pd dxy 547 -0.307991 19 Pd dxy
247 0.297186 9 Pd px 335 -0.297186 12 Pd py
431 0.280484 15 Pd dxy 460 -0.280484 16 Pd dxy
375 0.271467 13 Pd dyy 401 -0.271467 14 Pd dxx
479 -0.217555 17 Pd px 480 0.217555 17 Pd py
Vector 516 Occ=************ E=-2.230772D-01 Symmetry=e'
MO Center= 1.0D+00, -2.2D-01, 1.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.342507 16 Pd dzz 406 0.334705 14 Pd dzz
433 0.333839 15 Pd dyy 435 -0.300163 15 Pd dzz
459 -0.298307 16 Pd dxx 522 -0.287920 18 Pd dzz
26 0.282543 1 Pd dxz 577 -0.282543 20 Pd dxz
520 0.271449 18 Pd dyy 518 0.269872 18 Pd dxy
Vector 517 Occ=************ E=-2.230664D-01 Symmetry=e'
MO Center= -1.0D+00, 2.2D-01, 0.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
551 -0.366523 19 Pd dzz 377 0.364032 13 Pd dzz
373 0.349668 13 Pd dxy 546 0.297798 19 Pd dxx
28 0.282566 1 Pd dyz 579 -0.282566 20 Pd dyz
547 0.276746 19 Pd dxy 402 0.273363 14 Pd dxy
375 -0.239332 13 Pd dyy 25 -0.235632 1 Pd dxy
Vector 518 Occ=************ E=-2.198468D-01 Symmetry=e"
MO Center= 6.3D-01, -3.8D-01, -1.1D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.427442 10 Pd dyz 231 0.382413 8 Pd dyz
28 0.378193 1 Pd dyz 579 0.378193 20 Pd dyz
318 0.353063 11 Pd dyz 112 -0.260404 4 Pd dxy
663 0.260404 23 Pd dxy 405 -0.254251 14 Pd dyz
432 -0.246273 15 Pd dxz 82 -0.243787 3 Pd dxx
Vector 519 Occ=************ E=-2.198418D-01 Symmetry=e"
MO Center= -6.3D-01, 3.8D-01, -4.4D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 0.422323 11 Pd dxz 229 0.392901 8 Pd dxz
26 0.378245 1 Pd dxz 577 0.378245 20 Pd dxz
287 0.347965 10 Pd dxz 199 -0.288238 7 Pd dxy
750 0.288238 26 Pd dxy 374 -0.273316 13 Pd dxz
56 -0.254382 2 Pd dyy 607 0.254382 21 Pd dyy
Vector 520 Occ=1.179180D-03 E=-2.156829D-01 Symmetry=a2"
MO Center= -1.3D-15, 2.8D-16, 1.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
519 0.351006 18 Pd dxz 550 0.351006 19 Pd dyz
432 0.324399 15 Pd dxz 463 0.324399 16 Pd dyz
376 -0.283561 13 Pd dyz 403 -0.283561 14 Pd dxz
142 0.221873 5 Pd dxz 173 0.221873 6 Pd dyz
693 0.221873 24 Pd dxz 724 0.221873 25 Pd dyz
Vector 521 Occ=4.650018D-03 E=-2.135807D-01 Symmetry=a1"
MO Center= 5.3D-16, -5.6D-17, -5.6D-17, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.627977 10 Pd dyz 316 -0.627977 11 Pd dxz
229 0.459711 8 Pd dxz 231 -0.459711 8 Pd dyz
258 0.429503 9 Pd dxz 347 -0.429503 12 Pd dyz
490 -0.314418 17 Pd dxz 492 0.314418 17 Pd dyz
434 -0.237358 15 Pd dyz 461 0.237358 16 Pd dxz
Vector 522 Occ=4.650018D-03 E=-2.089885D-01 Symmetry=e"
MO Center= 8.9D-01, -3.1D-01, 1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
519 -0.428666 18 Pd dxz 289 0.422815 10 Pd dyz
403 0.423947 14 Pd dxz 28 0.406284 1 Pd dyz
579 0.406284 20 Pd dyz 434 -0.380530 15 Pd dyz
463 0.340187 16 Pd dyz 142 0.287149 5 Pd dxz
693 0.287149 24 Pd dxz 173 0.285143 6 Pd dyz
Vector 523 Occ=1.528028D-02 E=-2.089819D-01 Symmetry=e"
MO Center= -8.9D-01, 3.1D-01, -1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.504711 13 Pd dyz 550 -0.493999 19 Pd dyz
26 0.406320 1 Pd dxz 577 0.406320 20 Pd dxz
316 0.386360 11 Pd dxz 55 0.323257 2 Pd dxz
606 0.323257 21 Pd dxz 229 0.304723 8 Pd dxz
345 -0.301351 12 Pd dxz 461 -0.292254 16 Pd dxz
Vector 524 Occ=2.664695D-03 E=-2.081097D-01 Symmetry=a2"
MO Center= -2.7D-17, 3.9D-16, -1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.412041 9 Pd dyz 345 0.412041 12 Pd dxz
141 0.347285 5 Pd dxy 170 0.347285 6 Pd dxy
692 -0.347285 24 Pd dxy 721 -0.347285 25 Pd dxy
490 -0.301635 17 Pd dxz 492 -0.301635 17 Pd dyz
54 -0.269123 2 Pd dxy 83 -0.269123 3 Pd dxy
Vector 525 Occ=************ E=-2.071843D-01 Symmetry=e'
MO Center= 3.4D-02, -3.3D-03, -2.2D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 0.512506 10 Pd dxy 199 -0.300273 7 Pd dxy
750 -0.300273 26 Pd dxy 28 0.259678 1 Pd dyz
579 -0.259678 20 Pd dyz 113 0.248076 4 Pd dxz
315 0.249169 11 Pd dxy 664 -0.248076 23 Pd dxz
83 -0.214728 3 Pd dxy 634 -0.214728 22 Pd dxy
Vector 526 Occ=************ E=-2.071817D-01 Symmetry=e'
MO Center= -3.1D-02, 2.7D-03, -1.1D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 0.459207 11 Pd dxy 112 -0.330152 4 Pd dxy
663 -0.330152 23 Pd dxy 230 0.293056 8 Pd dyy
26 0.259668 1 Pd dxz 577 -0.259668 20 Pd dxz
227 -0.249688 8 Pd dxx 57 -0.207459 2 Pd dyz
84 0.207410 3 Pd dxz 348 -0.207851 12 Pd dzz
Vector 527 Occ=2.664695D-03 E=-2.051412D-01 Symmetry=e'
MO Center= 3.1D-01, -5.7D-02, 1.7D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.356253 1 Pd dxy 576 0.356253 20 Pd dxy
459 0.346824 16 Pd dxx 402 0.327689 14 Pd dxy
464 -0.298120 16 Pd dzz 406 0.288191 14 Pd dzz
435 -0.261498 15 Pd dzz 401 -0.252098 14 Pd dxx
522 0.246346 18 Pd dzz 433 0.238206 15 Pd dyy
Vector 528 Occ=************ E=-2.051323D-01 Symmetry=e'
MO Center= -3.1D-01, 5.7D-02, 0.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 0.335955 13 Pd dxy 518 0.332890 18 Pd dxy
551 0.317857 19 Pd dzz 377 0.314792 13 Pd dzz
546 -0.275745 19 Pd dxx 547 -0.273712 19 Pd dxy
433 0.257342 15 Pd dyy 375 -0.205667 13 Pd dyy
522 -0.202479 18 Pd dzz 290 0.195411 10 Pd dzz
Vector 529 Occ=************ E=-2.031078D-01 Symmetry=e"
MO Center= 5.7D-01, -3.8D-01, 1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 -0.377796 6 Pd dyz 724 -0.377796 25 Pd dyz
86 0.360695 3 Pd dyz 637 0.360695 22 Pd dyz
83 -0.316520 3 Pd dxy 634 0.316520 22 Pd dxy
113 0.312955 4 Pd dxz 664 0.312955 23 Pd dxz
231 0.281879 8 Pd dyz 316 -0.270775 11 Pd dxz
Vector 530 Occ=************ E=-2.031032D-01 Symmetry=e"
MO Center= -5.7D-01, 3.8D-01, -1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.363958 2 Pd dxz 606 0.363958 21 Pd dxz
202 0.346178 7 Pd dyz 753 0.346178 26 Pd dyz
142 -0.331732 5 Pd dxz 693 -0.331732 24 Pd dxz
54 -0.325497 2 Pd dxy 605 0.325497 21 Pd dxy
289 -0.298321 10 Pd dyz 229 0.273015 8 Pd dxz
Vector 531 Occ=************ E=-1.996783D-01 Symmetry=a2"
MO Center= -9.9D-16, -5.1D-16, 4.4D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.380355 9 Pd dyz 345 0.380355 12 Pd dxz
287 0.327608 10 Pd dxz 318 0.327608 11 Pd dyz
490 -0.278439 17 Pd dxz 492 -0.278439 17 Pd dyz
112 0.260167 4 Pd dxy 199 0.260167 7 Pd dxy
663 -0.260167 23 Pd dxy 750 -0.260167 26 Pd dxy
Vector 532 Occ=************ E=-1.976495D-01 Symmetry=a1"
MO Center= 6.8D-16, 6.8D-16, -1.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.364695 9 Pd dxz 347 -0.364695 12 Pd dyz
432 -0.361988 15 Pd dxz 463 0.361988 16 Pd dyz
519 0.317506 18 Pd dxz 550 -0.317506 19 Pd dyz
374 -0.309475 13 Pd dxz 405 0.309475 14 Pd dyz
490 -0.266976 17 Pd dxz 492 0.266976 17 Pd dyz
Vector 533 Occ=************ E=-1.948560D-01 Symmetry=e"
MO Center= 3.1D-02, -1.9D-02, 0.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.505384 12 Pd dxz 490 0.325199 17 Pd dxz
26 -0.268979 1 Pd dxz 577 -0.268979 20 Pd dxz
112 -0.257946 4 Pd dxy 663 0.257946 23 Pd dxy
170 -0.251089 6 Pd dxy 721 0.251089 25 Pd dxy
25 -0.232283 1 Pd dxy 576 0.232283 20 Pd dxy
Vector 534 Occ=************ E=-1.948545D-01 Symmetry=e"
MO Center= -3.0D-02, 1.8D-02, 2.2D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.485242 9 Pd dyz 492 0.365206 17 Pd dyz
199 -0.315321 7 Pd dxy 750 0.315321 26 Pd dxy
25 -0.293472 1 Pd dxy 576 0.293472 20 Pd dxy
141 -0.287870 5 Pd dxy 692 0.287870 24 Pd dxy
112 -0.281875 4 Pd dxy 663 0.281875 23 Pd dxy
Vector 535 Occ=3.540499D-03 E=-1.944557D-01 Symmetry=e'
MO Center= 9.8D-02, -5.1D-02, 3.3D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.331075 14 Pd dxy 199 -0.256802 7 Pd dxy
750 -0.256802 26 Pd dxy 228 0.236582 8 Pd dxy
518 0.236714 18 Pd dxy 83 -0.231071 3 Pd dxy
634 -0.231071 22 Pd dxy 57 0.226002 2 Pd dyz
608 -0.226002 21 Pd dyz 26 -0.211302 1 Pd dxz
Vector 536 Occ=1.074282D-03 E=-1.944538D-01 Symmetry=e'
MO Center= -9.6D-02, 5.1D-02, 1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 0.368901 13 Pd dxy 228 0.320192 8 Pd dxy
112 -0.316576 4 Pd dxy 663 -0.316576 23 Pd dxy
54 -0.270882 2 Pd dxy 605 -0.270882 21 Pd dxy
170 -0.241392 6 Pd dxy 199 -0.241134 7 Pd dxy
721 -0.241392 25 Pd dxy 750 -0.241134 26 Pd dxy
Vector 537 Occ=************ E=-1.933903D-01 Symmetry=e"
MO Center= -1.2D-01, 9.1D-02, 1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.375217 1 Pd dyz 579 0.375217 20 Pd dyz
347 -0.361389 12 Pd dyz 550 -0.362999 19 Pd dyz
461 0.338615 16 Pd dxz 144 -0.324353 5 Pd dyz
695 -0.324353 24 Pd dyz 403 -0.305797 14 Pd dxz
521 0.299269 18 Pd dyz 113 -0.286187 4 Pd dxz
Vector 538 Occ=6.023448D-03 E=-1.933897D-01 Symmetry=e"
MO Center= 1.2D-01, -9.0D-02, 2.2D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.374785 1 Pd dxz 577 0.374785 20 Pd dxz
519 -0.361005 18 Pd dxz 258 -0.349416 9 Pd dxz
171 -0.332827 6 Pd dxz 722 -0.332827 25 Pd dxz
434 0.326261 15 Pd dyz 548 0.307259 19 Pd dxz
463 0.294477 16 Pd dyz 202 -0.286261 7 Pd dyz
Vector 539 Occ=************ E=-1.903942D-01 Symmetry=e'
MO Center= 3.7D-01, 4.1D-02, 0.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.324906 8 Pd dxy 373 0.307593 13 Pd dxy
402 0.291700 14 Pd dxy 144 0.279694 5 Pd dyz
695 -0.279694 24 Pd dyz 113 0.225968 4 Pd dxz
664 -0.225968 23 Pd dxz 315 0.223918 11 Pd dxy
115 0.222264 4 Pd dyz 666 -0.222264 23 Pd dyz
Vector 540 Occ=1.805212D-03 E=-1.903913D-01 Symmetry=e'
MO Center= -3.7D-01, -4.1D-02, 0.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.295780 3 Pd dxz 635 0.295780 22 Pd dxz
57 0.291436 2 Pd dyz 608 -0.291436 21 Pd dyz
171 -0.271431 6 Pd dxz 722 0.271431 25 Pd dxz
518 -0.240851 18 Pd dxy 26 0.220893 1 Pd dxz
202 -0.221402 7 Pd dyz 577 -0.220893 20 Pd dxz
Vector 541 Occ=5.409110D-04 E=-1.891394D-01 Symmetry=a2'
MO Center= 8.1D-16, -3.3D-16, -1.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.341397 9 Pd dxy 344 -0.341397 12 Pd dxy
431 0.318309 15 Pd dxy 460 -0.318309 16 Pd dxy
286 0.262523 10 Pd dxy 315 -0.262523 11 Pd dxy
113 -0.259945 4 Pd dxz 202 0.259945 7 Pd dyz
664 0.259945 23 Pd dxz 753 -0.259945 26 Pd dyz
Vector 542 Occ=************ E=-1.885648D-01 Symmetry=a2"
MO Center= -1.2D-15, -6.8D-16, 1.7D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.489404 13 Pd dyz 403 0.489404 14 Pd dxz
519 -0.436405 18 Pd dxz 550 -0.436405 19 Pd dyz
434 0.411267 15 Pd dyz 461 0.411267 16 Pd dxz
260 -0.341716 9 Pd dyz 345 -0.341716 12 Pd dxz
432 -0.266473 15 Pd dxz 463 -0.266473 16 Pd dyz
Vector 543 Occ=4.995897D-03 E=-1.870651D-01 Symmetry=e"
MO Center= 6.5D-01, -9.3D-02, -1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 0.465667 14 Pd dxz 144 -0.409937 5 Pd dyz
695 -0.409937 24 Pd dyz 461 -0.382172 16 Pd dxz
289 -0.350990 10 Pd dyz 171 -0.339110 6 Pd dxz
722 -0.339110 25 Pd dxz 115 -0.330720 4 Pd dyz
666 -0.330720 23 Pd dyz 376 0.290995 13 Pd dyz
Vector 544 Occ=************ E=-1.870569D-01 Symmetry=e"
MO Center= -6.5D-01, 9.3D-02, -1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.386616 15 Pd dyz 550 0.386875 19 Pd dyz
200 0.382632 7 Pd dxz 751 0.382632 26 Pd dxz
376 -0.363769 13 Pd dyz 519 -0.353644 18 Pd dxz
57 -0.347247 2 Pd dyz 608 -0.347247 21 Pd dyz
84 0.287200 3 Pd dxz 635 0.287200 22 Pd dxz
Vector 545 Occ=************ E=-1.827283D-01 Symmetry=e'
MO Center= 2.9D-01, -7.3D-02, -1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 -0.381421 12 Pd dxy 141 0.361426 5 Pd dxy
692 0.361426 24 Pd dxy 28 -0.300620 1 Pd dyz
579 0.300620 20 Pd dyz 86 -0.284761 3 Pd dyz
637 0.284761 22 Pd dyz 171 -0.260127 6 Pd dxz
722 0.260127 25 Pd dxz 114 -0.235443 4 Pd dyy
Vector 546 Occ=6.407763D-03 E=-1.827258D-01 Symmetry=e'
MO Center= -2.9D-01, 7.4D-02, 0.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.341266 9 Pd dxy 83 0.323246 3 Pd dxy
634 0.323246 22 Pd dxy 26 0.300581 1 Pd dxz
577 -0.300581 20 Pd dxz 200 0.291021 7 Pd dxz
751 -0.291021 26 Pd dxz 170 -0.287709 6 Pd dxy
721 -0.287709 25 Pd dxy 55 0.261475 2 Pd dxz
Vector 547 Occ=************ E=-1.790104D-01 Symmetry=e'
MO Center= -1.2D-01, 3.1D-01, -3.3D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 0.365596 12 Pd dxy 319 -0.323352 11 Pd dzz
314 0.309321 11 Pd dxx 141 0.232127 5 Pd dxy
692 0.232127 24 Pd dxy 460 0.223582 16 Pd dxy
488 0.223713 17 Pd dxx 491 -0.214674 17 Pd dyy
288 -0.203000 10 Pd dyy 85 -0.201663 3 Pd dyy
Vector 548 Occ=1.921225D-03 E=-1.790095D-01 Symmetry=e'
MO Center= 1.2D-01, -3.1D-01, 1.1D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.447490 9 Pd dxy 228 0.300240 8 Pd dxy
290 -0.288119 10 Pd dzz 344 0.278003 12 Pd dxy
232 0.271864 8 Pd dzz 286 0.265985 10 Pd dxy
170 0.250331 6 Pd dxy 431 0.250589 15 Pd dxy
721 0.250331 25 Pd dxy 288 0.247753 10 Pd dyy
Vector 549 Occ=4.954234D-03 E=-1.785254D-01 Symmetry=a2'
MO Center= -6.1D-16, -5.7D-16, 0.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
431 0.386720 15 Pd dxy 460 -0.386720 16 Pd dxy
373 0.346390 13 Pd dxy 402 -0.346390 14 Pd dxy
112 0.273049 4 Pd dxy 199 -0.273049 7 Pd dxy
663 0.273049 23 Pd dxy 750 -0.273049 26 Pd dxy
520 -0.241272 18 Pd dyy 546 0.241272 19 Pd dxx
Vector 550 Occ=************ E=-1.778441D-01 Symmetry=e"
MO Center= 2.9D-02, 1.6D-03, 1.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.534511 12 Pd dxz 461 0.463461 16 Pd dxz
434 -0.399296 15 Pd dyz 374 0.395625 13 Pd dxz
519 0.388093 18 Pd dxz 405 -0.380665 14 Pd dyz
550 -0.319977 19 Pd dyz 260 -0.302093 9 Pd dyz
490 0.292417 17 Pd dxz 258 0.261704 9 Pd dxz
Vector 551 Occ=3.075994D-03 E=-1.778410D-01 Symmetry=e"
MO Center= -2.6D-02, -2.4D-03, 0.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.464664 9 Pd dyz 521 0.443367 18 Pd dyz
376 0.435007 13 Pd dyz 492 0.433633 17 Pd dyz
548 0.413065 19 Pd dxz 463 0.367900 16 Pd dyz
403 0.352599 14 Pd dxz 432 0.334604 15 Pd dxz
490 0.320421 17 Pd dxz 289 0.297321 10 Pd dyz
Vector 552 Occ=************ E=-1.751111D-01 Symmetry=e"
MO Center= -6.8D-01, 2.4D-01, 0.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 0.505756 14 Pd dxz 463 -0.507657 16 Pd dyz
231 0.344883 8 Pd dyz 550 0.335310 19 Pd dyz
287 0.327237 10 Pd dxz 461 0.292238 16 Pd dxz
405 0.290404 14 Pd dyz 519 0.284538 18 Pd dxz
316 -0.266525 11 Pd dxz 376 -0.246575 13 Pd dyz
Vector 553 Occ=************ E=-1.751045D-01 Symmetry=e"
MO Center= 6.8D-01, -2.3D-01, -1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
519 0.511879 18 Pd dxz 550 0.480300 19 Pd dyz
432 -0.466532 15 Pd dxz 376 0.443658 13 Pd dyz
289 -0.345195 10 Pd dyz 229 0.340598 8 Pd dxz
434 0.252438 15 Pd dyz 318 0.248246 11 Pd dyz
316 -0.241765 11 Pd dxz 142 0.238999 5 Pd dxz
Vector 554 Occ=************ E=-1.745433D-01 Symmetry=a2'
MO Center= -5.6D-16, 2.1D-16, 2.2D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.375406 5 Pd dxy 170 -0.375406 6 Pd dxy
692 0.375406 24 Pd dxy 721 -0.375406 25 Pd dxy
115 -0.239047 4 Pd dyz 200 0.239047 7 Pd dxz
666 0.239047 23 Pd dyz 751 -0.239047 26 Pd dxz
144 -0.221828 5 Pd dyz 171 0.221828 6 Pd dxz
Vector 555 Occ=************ E=-1.738062D-01 Symmetry=a1"
MO Center= -9.3D-16, -1.0D-15, 0.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.363489 13 Pd dyz 403 -0.363489 14 Pd dxz
434 -0.323128 15 Pd dyz 461 0.323128 16 Pd dxz
519 -0.306453 18 Pd dxz 550 0.306453 19 Pd dyz
115 -0.255068 4 Pd dyz 200 0.255068 7 Pd dxz
666 -0.255068 23 Pd dyz 751 0.255068 26 Pd dxz
Vector 556 Occ=9.264396D-04 E=-1.728815D-01 Symmetry=e'
MO Center= -2.0D-01, 4.2D-02, 5.6D-17, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.637119 16 Pd dxy 402 -0.405843 14 Pd dxy
173 0.290237 6 Pd dyz 724 -0.290237 25 Pd dyz
86 -0.285143 3 Pd dyz 637 0.285143 22 Pd dyz
404 0.265230 14 Pd dyy 547 0.258074 19 Pd dxy
401 -0.242816 14 Pd dxx 431 -0.236503 15 Pd dxy
Vector 557 Occ=************ E=-1.728711D-01 Symmetry=e'
MO Center= 2.0D-01, -4.2D-02, 5.6D-17, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
431 0.605610 15 Pd dxy 373 -0.374924 13 Pd dxy
228 -0.364875 8 Pd dxy 520 -0.293730 18 Pd dyy
518 0.284591 18 Pd dxy 549 0.258413 19 Pd dyy
546 -0.255105 19 Pd dxx 517 0.252605 18 Pd dxx
55 -0.247422 2 Pd dxz 202 -0.248589 7 Pd dyz
Vector 558 Occ=2.085080D-04 E=-1.705346D-01 Symmetry=a1"
MO Center= 5.1D-16, -1.7D-15, 0.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -0.356433 4 Pd dxz 202 0.356433 7 Pd dyz
664 -0.356433 23 Pd dxz 753 0.356433 26 Pd dyz
57 0.337301 2 Pd dyz 84 -0.337301 3 Pd dxz
608 0.337301 21 Pd dyz 635 -0.337301 22 Pd dxz
142 0.280059 5 Pd dxz 173 -0.280059 6 Pd dyz
Vector 559 Occ=7.902739D-04 E=-1.704795D-01 Symmetry=e'
MO Center= 1.1D+00, -2.3D-01, -1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.397712 5 Pd dyz 695 -0.397712 24 Pd dyz
84 -0.331146 3 Pd dxz 635 0.331146 22 Pd dxz
171 -0.321359 6 Pd dxz 722 0.321359 25 Pd dxz
113 -0.317998 4 Pd dxz 664 0.317998 23 Pd dxz
431 0.315619 15 Pd dxy 460 -0.271006 16 Pd dxy
Vector 560 Occ=************ E=-1.704728D-01 Symmetry=e'
MO Center= -1.1D+00, 2.3D-01, 2.2D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.435624 2 Pd dyz 608 -0.435624 21 Pd dyz
202 0.340944 7 Pd dyz 753 -0.340944 26 Pd dyz
84 0.289836 3 Pd dxz 635 -0.289836 22 Pd dxz
200 0.272512 7 Pd dxz 373 -0.272602 13 Pd dxy
751 -0.272512 26 Pd dxz 171 -0.265203 6 Pd dxz
Vector 561 Occ=************ E=-1.693491D-01 Symmetry=e"
MO Center= 1.1D+00, -2.8D-01, 1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
492 -0.362298 17 Pd dyz 258 0.356791 9 Pd dxz
113 0.340936 4 Pd dxz 664 0.340936 23 Pd dxz
142 0.327266 5 Pd dxz 693 0.327266 24 Pd dxz
111 -0.250654 4 Pd dxx 662 0.250654 23 Pd dxx
173 -0.241306 6 Pd dyz 724 -0.241306 25 Pd dyz
Vector 562 Occ=************ E=-1.693452D-01 Symmetry=e"
MO Center= -1.1D+00, 2.8D-01, 0.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 0.449230 12 Pd dyz 202 0.328634 7 Pd dyz
753 0.328634 26 Pd dyz 54 0.317080 2 Pd dxy
605 -0.317080 21 Pd dxy 490 -0.296595 17 Pd dxz
258 0.277275 9 Pd dxz 201 -0.271164 7 Pd dyy
752 0.271164 26 Pd dyy 57 0.246062 2 Pd dyz
Vector 563 Occ=************ E=-1.688119D-01 Symmetry=a2'
MO Center= -1.7D-16, -3.7D-16, -1.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.394576 9 Pd dxy 344 -0.394576 12 Pd dxy
373 -0.335401 13 Pd dxy 402 0.335401 14 Pd dxy
431 -0.233353 15 Pd dxy 460 0.233353 16 Pd dxy
54 -0.227356 2 Pd dxy 83 0.227356 3 Pd dxy
488 0.227809 17 Pd dxx 491 -0.227809 17 Pd dyy
Vector 564 Occ=3.359877D-04 E=-1.680244D-01 Symmetry=a1"
MO Center= 3.4D-16, 3.7D-16, -1.1D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 0.518812 13 Pd dxz 405 -0.518812 14 Pd dyz
432 0.450377 15 Pd dxz 463 -0.450377 16 Pd dyz
521 0.448231 18 Pd dyz 548 -0.448231 19 Pd dxz
54 0.263849 2 Pd dxy 83 -0.263849 3 Pd dxy
605 -0.263849 21 Pd dxy 634 0.263849 22 Pd dxy
Vector 565 Occ=1.074282D-03 E=-1.675987D-01 Symmetry=e'
MO Center= 3.1D-01, -1.6D-01, 1.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
460 0.435724 16 Pd dxy 402 0.406975 14 Pd dxy
431 0.335796 15 Pd dxy 173 0.302680 6 Pd dyz
724 -0.302680 25 Pd dyz 489 0.284357 17 Pd dxy
228 0.279238 8 Pd dxy 170 0.270393 6 Pd dxy
721 0.270393 25 Pd dxy 83 0.252827 3 Pd dxy
Vector 566 Occ=************ E=-1.675921D-01 Symmetry=e'
MO Center= -3.1D-01, 1.6D-01, -1.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 0.389689 13 Pd dxy 431 0.348469 15 Pd dxy
142 0.268140 5 Pd dxz 693 -0.268140 24 Pd dxz
113 0.256747 4 Pd dxz 664 -0.256747 23 Pd dxz
141 0.253505 5 Pd dxy 692 0.253505 24 Pd dxy
202 -0.251852 7 Pd dyz 753 0.251852 26 Pd dyz
Vector 567 Occ=************ E=-1.670781D-01 Symmetry=e"
MO Center= -9.7D-01, 9.7D-02, -5.6D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 0.858418 12 Pd dxz 260 -0.491201 9 Pd dyz
405 0.473387 14 Pd dyz 287 0.417133 10 Pd dxz
461 -0.347392 16 Pd dxz 463 -0.339395 16 Pd dyz
374 -0.297991 13 Pd dxz 492 0.275515 17 Pd dyz
548 -0.269250 19 Pd dxz 490 0.264260 17 Pd dxz
Vector 568 Occ=6.023448D-03 E=-1.670717D-01 Symmetry=e"
MO Center= 9.8D-01, -9.8D-02, 0.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.707160 9 Pd dyz 490 0.572086 17 Pd dxz
492 0.566976 17 Pd dyz 521 -0.462520 18 Pd dyz
548 -0.401171 19 Pd dxz 374 0.367723 13 Pd dxz
318 0.354681 11 Pd dyz 434 -0.342333 15 Pd dyz
231 0.297112 8 Pd dyz 432 -0.275039 15 Pd dxz
Vector 569 Occ=1.805212D-03 E=-1.634662D-01 Symmetry=e"
MO Center= 6.4D-01, -1.8D-01, -1.7D-16, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.749697 10 Pd dxz 229 0.360357 8 Pd dxz
318 -0.340623 11 Pd dyz 84 0.337649 3 Pd dxz
144 -0.339021 5 Pd dyz 635 0.337649 22 Pd dxz
695 -0.339021 24 Pd dyz 171 0.325826 6 Pd dxz
722 0.325826 25 Pd dxz 374 0.317563 13 Pd dxz
Vector 570 Occ=5.409110D-04 E=-1.634630D-01 Symmetry=e"
MO Center= -6.4D-01, 1.8D-01, -1.1D-16, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.669039 11 Pd dyz 231 0.523107 8 Pd dyz
229 0.425241 8 Pd dxz 57 0.369582 2 Pd dyz
608 0.369582 21 Pd dyz 347 -0.329897 12 Pd dyz
405 0.313877 14 Pd dyz 200 0.297056 7 Pd dxz
751 0.297056 26 Pd dxz 28 -0.277447 1 Pd dyz
Vector 571 Occ=4.995897D-03 E=-1.623810D-01 Symmetry=e'
MO Center= -4.5D-01, 1.1D-01, -1.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 0.411526 13 Pd dxy 402 -0.338556 14 Pd dxy
86 0.290197 3 Pd dyz 637 -0.290197 22 Pd dyz
141 -0.273705 5 Pd dxy 692 -0.273705 24 Pd dxy
460 0.271465 16 Pd dxy 173 -0.267924 6 Pd dyz
724 0.267924 25 Pd dyz 55 -0.235341 2 Pd dxz
Vector 572 Occ=************ E=-1.623797D-01 Symmetry=e'
MO Center= 4.6D-01, -1.1D-01, -1.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.357312 1 Pd dxy 576 0.357312 20 Pd dxy
431 -0.350752 15 Pd dxy 402 -0.273945 14 Pd dxy
115 0.262661 4 Pd dyz 666 -0.262661 23 Pd dyz
142 0.256855 5 Pd dxz 693 -0.256855 24 Pd dxz
170 0.252080 6 Pd dxy 721 0.252080 25 Pd dxy
Vector 573 Occ=************ E=-1.591613D-01 Symmetry=e"
MO Center= -7.3D-01, -6.1D-02, 2.2D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
405 0.473389 14 Pd dyz 463 0.397501 16 Pd dyz
374 0.389638 13 Pd dxz 347 0.347195 12 Pd dyz
550 0.321491 19 Pd dyz 258 0.259971 9 Pd dxz
318 0.257523 11 Pd dyz 57 -0.241672 2 Pd dyz
231 0.242200 8 Pd dyz 608 -0.241672 21 Pd dyz
Vector 574 Occ=************ E=-1.591597D-01 Symmetry=e"
MO Center= 7.3D-01, 6.2D-02, 0.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 0.468574 15 Pd dxz 519 0.363127 18 Pd dxz
521 -0.337432 18 Pd dyz 548 0.331211 19 Pd dxz
287 0.300412 10 Pd dxz 492 -0.284375 17 Pd dyz
113 -0.276757 4 Pd dxz 463 -0.277623 16 Pd dyz
664 -0.276757 23 Pd dxz 374 0.272971 13 Pd dxz
Vector 575 Occ=************ E=-1.589832D-01 Symmetry=e'
MO Center= 9.6D-01, -1.3D-01, 5.6D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.545369 9 Pd dxy 518 0.380445 18 Pd dxy
488 -0.368801 17 Pd dxx 491 0.334130 17 Pd dyy
431 -0.330824 15 Pd dxy 402 0.301688 14 Pd dxy
286 -0.287627 10 Pd dxy 462 0.283723 16 Pd dyy
285 0.273816 10 Pd dxx 228 -0.258580 8 Pd dxy
Vector 576 Occ=6.407763D-03 E=-1.589771D-01 Symmetry=e'
MO Center= -9.7D-01, 1.3D-01, 5.6D-17, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 0.680610 12 Pd dxy 228 -0.521854 8 Pd dxy
547 0.496706 19 Pd dxy 257 0.407255 9 Pd dxy
518 0.320045 18 Pd dxy 372 0.287078 13 Pd dxx
460 -0.280392 16 Pd dxy 315 -0.267553 11 Pd dxy
317 0.220482 11 Pd dyy 430 0.209742 15 Pd dxx
Vector 577 Occ=1.921225D-03 E=-1.558909D-01 Symmetry=e"
MO Center= 6.0D-01, -1.3D-01, 0.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
521 0.531915 18 Pd dyz 434 0.489384 15 Pd dyz
25 0.400611 1 Pd dxy 576 -0.400611 20 Pd dxy
461 0.358793 16 Pd dxz 405 0.346051 14 Pd dyz
347 0.337860 12 Pd dyz 170 0.276790 6 Pd dxy
721 -0.276790 25 Pd dxy 199 -0.237996 7 Pd dxy
Vector 578 Occ=4.954234D-03 E=-1.558880D-01 Symmetry=e"
MO Center= -6.0D-01, 1.3D-01, -1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
548 0.541032 19 Pd dxz 374 0.461492 13 Pd dxz
461 0.351000 16 Pd dxz 405 -0.313731 14 Pd dyz
54 0.303155 2 Pd dxy 605 -0.303155 21 Pd dxy
258 0.296987 9 Pd dxz 376 -0.295403 13 Pd dyz
83 -0.276023 3 Pd dxy 634 0.276023 22 Pd dxy
Vector 579 Occ=3.075994D-03 E=-1.510118D-01 Symmetry=a1"
MO Center= -1.3D-15, 3.0D-16, 0.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.426544 9 Pd dxz 347 -0.426544 12 Pd dyz
376 -0.384715 13 Pd dyz 403 0.384715 14 Pd dxz
434 0.361067 15 Pd dyz 461 -0.361067 16 Pd dxz
490 -0.312252 17 Pd dxz 492 0.312252 17 Pd dyz
519 0.305279 18 Pd dxz 550 -0.305279 19 Pd dyz
Vector 580 Occ=************ E=-1.498570D-01 Symmetry=e'
MO Center= -5.3D-01, 1.5D-01, -2.2D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
547 0.429856 19 Pd dxy 402 0.321399 14 Pd dxy
462 0.299933 16 Pd dyy 344 -0.275561 12 Pd dxy
489 -0.276723 17 Pd dxy 315 -0.239675 11 Pd dxy
372 -0.238673 13 Pd dxx 404 0.238740 14 Pd dyy
343 0.236523 12 Pd dxx 346 -0.236358 12 Pd dyy
Vector 581 Occ=************ E=-1.498534D-01 Symmetry=e'
MO Center= 5.3D-01, -1.5D-01, -1.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
518 -0.496568 18 Pd dxy 489 0.472301 17 Pd dxy
257 0.383200 9 Pd dxy 373 -0.306837 13 Pd dxy
460 -0.302253 16 Pd dxy 344 0.291674 12 Pd dxy
430 -0.278112 15 Pd dxx 547 -0.249177 19 Pd dxy
431 -0.245843 15 Pd dxy 286 0.225377 10 Pd dxy
Vector 582 Occ=9.264396D-04 E=-1.490831D-01 Symmetry=e'
MO Center= 2.1D-01, -6.5D-02, 0.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 -0.375336 14 Pd dxy 173 0.356829 6 Pd dyz
724 -0.356829 25 Pd dyz 86 0.349921 3 Pd dyz
637 -0.349921 22 Pd dyz 518 0.310458 18 Pd dxy
489 0.280197 17 Pd dxy 462 0.260566 16 Pd dyy
115 0.242384 4 Pd dyz 666 -0.242384 23 Pd dyz
Vector 583 Occ=************ E=-1.490789D-01 Symmetry=e'
MO Center= -2.1D-01, 6.5D-02, -1.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 0.411964 13 Pd dxy 55 -0.348098 2 Pd dxz
606 0.348098 21 Pd dxz 547 -0.324325 19 Pd dxy
142 -0.305090 5 Pd dxz 693 0.305090 24 Pd dxz
200 -0.279011 7 Pd dxz 751 0.279011 26 Pd dxz
170 -0.267597 6 Pd dxy 721 -0.267597 25 Pd dxy
Vector 584 Occ=************ E=-1.460016D-01 Symmetry=e'
MO Center= 6.1D-01, 6.0D-01, 1.7D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 0.729110 17 Pd dxy 493 -0.307229 17 Pd dzz
259 -0.276100 9 Pd dyy 343 -0.273537 12 Pd dxx
228 -0.218678 8 Pd dxy 115 0.201132 4 Pd dyz
200 0.200896 7 Pd dxz 666 -0.201132 23 Pd dyz
751 -0.200896 26 Pd dxz 483 -0.199472 17 Pd dxy
Vector 585 Occ=************ E=-1.459996D-01 Symmetry=e'
MO Center= -6.1D-01, -6.0D-01, 0.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -0.406164 9 Pd dyy 343 0.407909 12 Pd dxx
257 0.375087 9 Pd dxy 344 -0.375682 12 Pd dxy
261 0.265570 9 Pd dzz 348 -0.266532 12 Pd dzz
315 -0.239944 11 Pd dxy 286 0.238636 10 Pd dxy
518 -0.204575 18 Pd dxy 547 0.205333 19 Pd dxy
Vector 586 Occ=************ E=-1.437802D-01 Symmetry=a1"
MO Center= -6.1D-16, -3.7D-16, 0.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.335117 4 Pd dxy 199 -0.335117 7 Pd dxy
434 0.336536 15 Pd dyz 461 -0.336536 16 Pd dxz
663 -0.335117 23 Pd dxy 750 0.335117 26 Pd dxy
521 0.320325 18 Pd dyz 548 -0.320325 19 Pd dxz
141 0.311590 5 Pd dxy 170 -0.311590 6 Pd dxy
Vector 587 Occ=2.085080D-04 E=-1.295263D-01 Symmetry=e'
MO Center= 2.0D-01, 8.2D-01, 1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -0.347737 7 Pd dxy 750 -0.347737 26 Pd dxy
493 -0.330621 17 Pd dzz 25 0.316563 1 Pd dxy
576 0.316563 20 Pd dxy 112 -0.282222 4 Pd dxy
663 -0.282222 23 Pd dxy 431 0.251261 15 Pd dxy
460 0.251241 16 Pd dxy 348 0.245613 12 Pd dzz
Vector 588 Occ=************ E=-1.295257D-01 Symmetry=e'
MO Center= -2.0D-01, -8.2D-01, 0.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.332673 9 Pd dzz 518 0.262821 18 Pd dxy
401 0.243786 14 Pd dxx 348 -0.239976 12 Pd dzz
54 -0.224641 2 Pd dxy 344 0.225158 12 Pd dxy
605 -0.224641 21 Pd dxy 83 0.221543 3 Pd dxy
634 0.221543 22 Pd dxy 84 -0.216374 3 Pd dxz
Vector 589 Occ=************ E=-8.701891D-02 Symmetry=e'
MO Center= -1.0D-01, -1.3D-02, 0.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 0.230715 17 Pd dxy 451 0.199514 16 Pd py
393 0.189720 14 Pd py 547 -0.181854 19 Pd dxy
54 0.178130 2 Pd dxy 605 0.178130 21 Pd dxy
391 -0.170800 14 Pd s 115 -0.167498 4 Pd dyz
286 -0.168260 10 Pd dxy 449 0.167928 16 Pd s
Vector 590 Occ=************ E=-8.701609D-02 Symmetry=e'
MO Center= 1.0D-01, 1.3D-02, -1.1D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.246606 3 Pd dxy 634 0.246606 22 Pd dxy
518 -0.235997 18 Pd dxy 170 -0.222478 6 Pd dxy
721 -0.222478 25 Pd dxy 171 -0.190717 6 Pd dxz
722 0.190717 25 Pd dxz 54 -0.173775 2 Pd dxy
605 -0.173775 21 Pd dxy 507 0.165565 18 Pd s
Vector 591 Occ=7.902739D-04 E=-5.820890D-02 Symmetry=e'
MO Center= 5.8D-02, -2.3D-02, 3.3D-16, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.249004 1 Pd dyz 579 -0.249004 20 Pd dyz
402 -0.204541 14 Pd dxy 75 0.203150 3 Pd pz
162 -0.203017 6 Pd pz 626 -0.203150 22 Pd pz
713 0.203017 25 Pd pz 113 0.191132 4 Pd dxz
664 -0.191132 23 Pd dxz 451 0.183543 16 Pd py
Vector 592 Occ=************ E=-5.820505D-02 Symmetry=e'
MO Center= -5.8D-02, 2.3D-02, -1.1D-16, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.248989 1 Pd dxz 577 -0.248989 20 Pd dxz
373 -0.207965 13 Pd dxy 84 0.196525 3 Pd dxz
635 -0.196525 22 Pd dxz 271 0.189509 10 Pd s
46 0.181903 2 Pd pz 597 -0.181903 21 Pd pz
133 -0.180747 5 Pd pz 684 0.180747 24 Pd pz
Vector 593 Occ=3.359877D-04 E=-3.805080D-02 Symmetry=e'
MO Center= 5.2D-01, -6.8D-01, 1.7D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.267199 14 Pd dxy 392 -0.237322 14 Pd px
422 0.219757 15 Pd py 508 -0.212455 18 Pd px
334 0.199375 12 Pd px 509 -0.176866 18 Pd py
364 -0.168719 13 Pd py 479 0.164908 17 Pd px
Vector 594 Occ=2.845382D-03 E=-3.804908D-02 Symmetry=e'
MO Center= -5.2D-01, 6.8D-01, 5.6D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 0.264937 13 Pd dxy 450 0.236127 16 Pd px
364 -0.217163 13 Pd py 538 -0.216138 19 Pd py
248 0.202317 9 Pd py 537 -0.175638 19 Pd px
480 0.159022 17 Pd py
Vector 595 Occ=************ E=-2.038312D-01 Symmetry=a1'
MO Center= -5.4D-16, 1.8D-16, 5.6D-17, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 0.378376 13 Pd dxy 402 0.378376 14 Pd dxy
433 -0.334633 15 Pd dyy 459 -0.334633 16 Pd dxx
518 -0.333409 18 Pd dxy 547 -0.333409 19 Pd dxy
520 -0.251367 18 Pd dyy 546 -0.251367 19 Pd dxx
377 0.237829 13 Pd dzz 406 0.237829 14 Pd dzz
Vector 596 Occ=1.807836D-04 E=-1.903584D-01 Symmetry=a1'
MO Center= -1.3D-16, 1.0D-16, 0.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.379266 2 Pd dxy 83 0.379266 3 Pd dxy
605 0.379266 21 Pd dxy 634 0.379266 22 Pd dxy
141 -0.301282 5 Pd dxy 170 -0.301282 6 Pd dxy
692 -0.301282 24 Pd dxy 721 -0.301282 25 Pd dxy
114 -0.215598 4 Pd dyy 198 -0.215598 7 Pd dxx
Vector 597 Occ=************ E=-1.513284D-01 Symmetry=a2"
MO Center= -5.0D-16, 6.0D-16, -1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.570819 9 Pd dyz 345 0.570819 12 Pd dxz
490 -0.417868 17 Pd dxz 492 -0.417868 17 Pd dyz
142 -0.257020 5 Pd dxz 173 -0.257020 6 Pd dyz
693 -0.257020 24 Pd dxz 724 -0.257020 25 Pd dyz
54 0.244429 2 Pd dxy 83 0.244429 3 Pd dxy
Vector 598 Occ=8.206360D-03 E=-1.266329D-01 Symmetry=e"
MO Center= 9.9D-01, 3.3D-01, 0.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.415597 4 Pd dyz 666 0.415597 23 Pd dyz
289 -0.402448 10 Pd dyz 142 0.368547 5 Pd dxz
693 0.368547 24 Pd dxz 200 0.334368 7 Pd dxz
751 0.334368 26 Pd dxz 316 -0.303003 11 Pd dxz
173 0.290962 6 Pd dyz 724 0.290962 25 Pd dyz
Vector 599 Occ=1.328297D-03 E=-1.266279D-01 Symmetry=e"
MO Center= -9.9D-01, -3.3D-01, -2.2D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -0.452198 3 Pd dyz 637 -0.452198 22 Pd dyz
55 0.447846 2 Pd dxz 606 0.447846 21 Pd dxz
229 -0.305692 8 Pd dxz 231 0.296614 8 Pd dyz
316 -0.294617 11 Pd dxz 200 0.261052 7 Pd dxz
751 0.261052 26 Pd dxz 173 0.242646 6 Pd dyz
Vector 600 Occ=************ E=-1.198861D-01 Symmetry=a1"
MO Center= 2.1D-17, -4.7D-16, -1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.353613 4 Pd dyz 200 -0.353613 7 Pd dxz
666 0.353613 23 Pd dyz 751 -0.353613 26 Pd dxz
55 0.328859 2 Pd dxz 86 -0.328859 3 Pd dyz
606 0.328859 21 Pd dxz 637 -0.328859 22 Pd dyz
289 -0.304284 10 Pd dyz 316 0.304284 11 Pd dxz
Vector 601 Occ=1.148427D-02 E= 3.123183D-03 Symmetry=e'
MO Center= 2.3D-01, -6.3D-02, 5.6D-17, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 0.338916 14 Pd s 449 0.338891 16 Pd s
451 0.269077 16 Pd py 393 -0.256768 14 Pd py
257 -0.236450 9 Pd dxy 420 -0.210092 15 Pd s
507 -0.210231 18 Pd s 421 -0.187692 15 Pd px
387 -0.152856 14 Pd s 445 -0.152854 16 Pd s
Vector 602 Occ=************ E= 3.128105D-03 Symmetry=e'
MO Center= -2.3D-01, 6.3D-02, 5.6D-17, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.317059 13 Pd s 536 -0.316951 19 Pd s
420 0.270042 15 Pd s 507 -0.269953 18 Pd s
363 -0.250656 13 Pd px 25 0.232634 1 Pd dxy
576 0.232634 20 Pd dxy 344 -0.221398 12 Pd dxy
538 -0.206195 19 Pd py 421 0.202366 15 Pd px
Vector 603 Occ=************ E=-1.609125D-01 Symmetry=a1'
MO Center= -2.7D-16, -5.8D-16, -8.3D-17, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.418401 8 Pd dxy 489 -0.408135 17 Pd dxy
259 -0.261199 9 Pd dyy 343 -0.261199 12 Pd dxx
518 -0.262008 18 Pd dxy 547 -0.262008 19 Pd dxy
373 0.260654 13 Pd dxy 402 0.260654 14 Pd dxy
430 0.219741 15 Pd dxx 462 0.219741 16 Pd dyy
Vector 604 Occ=2.255569D-04 E=-1.537181D-01 Symmetry=a1'
MO Center= -4.2D-17, 6.1D-16, -5.6D-17, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
431 0.372118 15 Pd dxy 460 0.372118 16 Pd dxy
373 -0.268456 13 Pd dxy 402 -0.268456 14 Pd dxy
261 0.234934 9 Pd dzz 348 0.234934 12 Pd dzz
493 0.234934 17 Pd dzz 489 0.232431 17 Pd dxy
517 -0.222683 18 Pd dxx 549 -0.222683 19 Pd dyy
Vector 605 Occ=************ E=-1.382449D-01 Symmetry=a1'
MO Center= 7.1D-16, -1.9D-15, 1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.251225 1 Pd dzz 580 0.251225 20 Pd dzz
113 0.248540 4 Pd dxz 202 0.248540 7 Pd dyz
664 -0.248540 23 Pd dxz 753 -0.248540 26 Pd dyz
57 -0.220127 2 Pd dyz 84 -0.220127 3 Pd dxz
608 0.220127 21 Pd dyz 635 0.220127 22 Pd dxz
Vector 606 Occ=8.685940D-03 E=-1.367881D-01 Symmetry=a2"
MO Center= -6.0D-16, -1.3D-15, 1.1D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
521 0.533608 18 Pd dyz 548 0.533608 19 Pd dxz
374 0.513758 13 Pd dxz 405 0.513758 14 Pd dyz
434 -0.410478 15 Pd dyz 461 -0.410478 16 Pd dxz
432 -0.356246 15 Pd dxz 463 -0.356246 16 Pd dyz
57 -0.177096 2 Pd dyz 84 -0.177096 3 Pd dxz
Vector 607 Occ=5.403123D-03 E=-1.310663D-01 Symmetry=a1'
MO Center= -2.6D-16, 1.4D-16, -2.2D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.301536 9 Pd dzz 348 0.301536 12 Pd dzz
493 0.301536 17 Pd dzz 141 0.228772 5 Pd dxy
170 0.228772 6 Pd dxy 692 0.228772 24 Pd dxy
721 0.228772 25 Pd dxy 57 -0.219139 2 Pd dyz
84 -0.219139 3 Pd dxz 608 0.219139 21 Pd dyz
Vector 608 Occ=1.618757D-03 E=-1.265702D-01 Symmetry=a2'
MO Center= -2.7D-16, -1.9D-15, 6.7D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.282632 4 Pd dyz 200 -0.282632 7 Pd dxz
666 -0.282632 23 Pd dyz 751 0.282632 26 Pd dxz
55 0.262160 2 Pd dxz 86 -0.262160 3 Pd dyz
606 -0.262160 21 Pd dxz 637 0.262160 22 Pd dyz
257 -0.255631 9 Pd dxy 344 0.255631 12 Pd dxy
Vector 609 Occ=5.073293D-03 E=-1.237863D-01 Symmetry=a1'
MO Center= 7.7D-16, -2.2D-16, -3.3D-16, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.447675 1 Pd dzz 580 0.447675 20 Pd dzz
431 0.276562 15 Pd dxy 460 0.276562 16 Pd dxy
228 -0.263913 8 Pd dxy 518 -0.222556 18 Pd dxy
547 -0.222556 19 Pd dxy 24 -0.214918 1 Pd dxx
27 -0.214918 1 Pd dyy 575 -0.214918 20 Pd dxx
Vector 610 Occ=************ E=-1.182110D-01 Symmetry=a2'
MO Center= -4.9D-16, -9.5D-16, -1.1D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
518 0.419412 18 Pd dxy 547 -0.419412 19 Pd dxy
373 -0.326345 13 Pd dxy 402 0.326345 14 Pd dxy
257 0.289687 9 Pd dxy 344 -0.289687 12 Pd dxy
433 -0.267723 15 Pd dyy 459 0.267723 16 Pd dxx
375 0.200382 13 Pd dyy 401 -0.200382 14 Pd dxx
Vector 611 Occ=1.448565D-03 E=-1.172390D-01 Symmetry=a2"
MO Center= -3.5D-16, -1.9D-16, 0.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.508310 1 Pd dzz 580 -0.508310 20 Pd dzz
287 -0.351321 10 Pd dxz 318 -0.351321 11 Pd dyz
229 0.257184 8 Pd dxz 231 0.257184 8 Pd dyz
24 -0.243651 1 Pd dxx 27 -0.243651 1 Pd dyy
575 0.243651 20 Pd dxx 578 0.243651 20 Pd dyy
Vector 612 Occ=3.760660D-02 E=-1.156404D-01 Symmetry=a1'
MO Center= 3.9D-16, -1.6D-15, 0.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 0.513693 17 Pd dxy 373 0.340018 13 Pd dxy
402 0.340018 14 Pd dxy 257 -0.256847 9 Pd dxy
344 -0.256847 12 Pd dxy 259 0.241290 9 Pd dyy
343 0.241290 12 Pd dxx 430 0.206013 15 Pd dxx
462 0.206013 16 Pd dyy 256 -0.203581 9 Pd dxx
Vector 613 Occ=************ E=-1.125034D-01 Symmetry=a2'
MO Center= -7.8D-16, 5.1D-16, 0.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 0.481044 10 Pd dxy 315 -0.481044 11 Pd dxy
227 -0.277731 8 Pd dxx 230 0.277731 8 Pd dyy
112 -0.235753 4 Pd dxy 199 0.235753 7 Pd dxy
663 -0.235753 23 Pd dxy 750 0.235753 26 Pd dxy
57 -0.205248 2 Pd dyz 84 0.205248 3 Pd dxz
Vector 614 Occ=1.375895D-03 E=-1.065925D-01 Symmetry=e"
MO Center= 6.1D-01, -3.7D-01, 2.2D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
521 0.582034 18 Pd dyz 405 -0.442502 14 Pd dyz
432 -0.425180 15 Pd dxz 461 0.378244 16 Pd dxz
434 -0.358098 15 Pd dyz 170 0.315236 6 Pd dxy
721 -0.315236 25 Pd dxy 374 -0.260453 13 Pd dxz
403 0.253036 14 Pd dxz 316 0.236419 11 Pd dxz
Vector 615 Occ=************ E=-1.065897D-01 Symmetry=e"
MO Center= -6.1D-01, 3.7D-01, -1.1D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
548 0.596042 19 Pd dxz 374 -0.519274 13 Pd dxz
463 -0.400914 16 Pd dyz 405 -0.376475 14 Pd dyz
434 0.301752 15 Pd dyz 141 0.280209 5 Pd dxy
692 -0.280209 24 Pd dxy 461 -0.276096 16 Pd dxz
289 0.240603 10 Pd dyz 376 0.237786 13 Pd dyz
Vector 616 Occ=************ E=-9.134834D-02 Symmetry=a1'
MO Center= -8.8D-16, 3.7D-16, -1.1D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.223545 1 Pd dzz 580 0.223545 20 Pd dzz
142 -0.211959 5 Pd dxz 173 -0.211959 6 Pd dyz
693 0.211959 24 Pd dxz 724 0.211959 25 Pd dyz
489 -0.198250 17 Pd dxy 113 -0.191003 4 Pd dxz
202 -0.191003 7 Pd dyz 664 0.191003 23 Pd dxz
Vector 617 Occ=************ E=-8.397858D-02 Symmetry=a1'
MO Center= -6.9D-16, -8.3D-16, 0.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
489 0.235200 17 Pd dxy 259 0.223325 9 Pd dyy
343 0.223325 12 Pd dxx 248 -0.192129 9 Pd py
334 -0.192129 12 Pd px 228 0.190360 8 Pd dxy
55 0.173411 2 Pd dxz 86 0.173411 3 Pd dyz
606 -0.173411 21 Pd dxz 637 -0.173411 22 Pd dyz
Vector 618 Occ=3.688464D-02 E=-7.398133D-02 Symmetry=a2'
MO Center= 5.6D-17, -3.3D-16, 0.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 0.403169 10 Pd dxy 315 -0.403169 11 Pd dxy
227 -0.232769 8 Pd dxx 230 0.232769 8 Pd dyy
112 0.220814 4 Pd dxy 199 -0.220814 7 Pd dxy
663 0.220814 23 Pd dxy 750 -0.220814 26 Pd dxy
55 0.157091 2 Pd dxz 86 -0.157091 3 Pd dyz
Vector 619 Occ=************ E=-6.968085D-02 Symmetry=e"
MO Center= 1.0D-01, 8.3D-03, -2.2D-16, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
461 0.407607 16 Pd dxz 434 0.361495 15 Pd dyz
405 0.275442 14 Pd dyz 519 0.269573 18 Pd dxz
403 -0.254018 14 Pd dxz 25 -0.251710 1 Pd dxy
576 0.251710 20 Pd dxy 374 0.240619 13 Pd dxz
347 -0.232054 12 Pd dyz 229 -0.194314 8 Pd dxz
Vector 620 Occ=************ E=-6.967948D-02 Symmetry=e"
MO Center= -1.0D-01, -8.3D-03, -3.3D-16, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.371203 13 Pd dyz 548 -0.363597 19 Pd dxz
521 0.342279 18 Pd dyz 403 -0.271248 14 Pd dxz
287 0.236944 10 Pd dxz 434 -0.204327 15 Pd dyz
463 0.204271 16 Pd dyz 550 -0.200685 19 Pd dyz
258 0.184859 9 Pd dxz 432 -0.185206 15 Pd dxz
Vector 621 Occ=************ E=-6.447765D-02 Symmetry=a2"
MO Center= -3.1D-16, 2.4D-16, 1.1D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
432 0.281248 15 Pd dxz 463 0.281248 16 Pd dyz
374 -0.255408 13 Pd dxz 405 -0.255408 14 Pd dyz
17 -0.251415 1 Pd pz 568 -0.251415 20 Pd pz
519 0.231728 18 Pd dxz 550 0.231728 19 Pd dyz
29 0.195450 1 Pd dzz 580 -0.195450 20 Pd dzz
Vector 622 Occ=1.442468D-03 E=-2.903255D-02 Symmetry=a2"
MO Center= 9.7D-16, 4.0D-16, -2.2D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.254658 9 Pd dyz 345 0.254658 12 Pd dxz
490 -0.186422 17 Pd dxz 492 -0.186422 17 Pd dyz
374 0.180301 13 Pd dxz 405 0.180301 14 Pd dyz
287 -0.168891 10 Pd dxz 318 -0.168891 11 Pd dyz
432 -0.156416 15 Pd dxz 463 -0.156416 16 Pd dyz
Vector 623 Occ=************ E=-1.706255D-02 Symmetry=a2"
MO Center= -7.7D-16, -6.4D-16, 3.3D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 0.239121 15 Pd dyz 461 0.239121 16 Pd dxz
521 -0.224076 18 Pd dyz 548 -0.224076 19 Pd dxz
376 0.190094 13 Pd dyz 403 0.190094 14 Pd dxz
45 0.166052 2 Pd py 73 0.166052 3 Pd px
596 -0.166052 21 Pd py 624 -0.166052 22 Pd px
Vector 624 Occ=6.840699D-03 E=-5.023956D-03 Symmetry=e"
MO Center= 3.7D-02, -1.5D-02, 0.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 0.209279 3 Pd py 161 0.210168 6 Pd py
625 -0.209279 22 Pd py 712 -0.210168 25 Pd py
394 0.206469 14 Pd pz 452 -0.204050 16 Pd pz
519 0.190364 18 Pd dxz 347 0.170741 12 Pd dyz
54 0.163351 2 Pd dxy 403 -0.163365 14 Pd dxz
Vector 625 Occ=3.200966D-02 E=-5.020330D-03 Symmetry=e"
MO Center= -3.7D-02, 1.5D-02, 1.1D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
550 0.206451 19 Pd dyz 170 -0.201883 6 Pd dxy
721 0.201883 25 Pd dxy 141 0.197495 5 Pd dxy
376 -0.197480 13 Pd dyz 692 -0.197495 24 Pd dxy
365 0.193086 13 Pd pz 44 0.185007 2 Pd px
595 -0.185007 21 Pd px 539 0.183320 19 Pd pz
Vector 626 Occ=7.169929D-03 E= 7.007247D-03 Symmetry=a1'
MO Center= 1.1D-15, -5.1D-16, 0.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 0.216325 13 Pd px 393 0.216325 14 Pd py
421 -0.215568 15 Pd px 451 -0.215568 16 Pd py
362 -0.190649 13 Pd s 391 -0.190649 14 Pd s
420 -0.190649 15 Pd s 449 -0.190649 16 Pd s
507 -0.190649 18 Pd s 536 -0.190649 19 Pd s
Vector 627 Occ=************ E= 1.865556D-02 Symmetry=a1"
MO Center= 3.1D-16, 2.1D-16, 2.2D-16, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
258 0.284964 9 Pd dxz 347 -0.284964 12 Pd dyz
490 -0.208608 17 Pd dxz 492 0.208608 17 Pd dyz
43 0.178959 2 Pd s 72 -0.178959 3 Pd s
101 0.178959 4 Pd s 130 -0.178959 5 Pd s
159 0.178959 6 Pd s 188 -0.178959 7 Pd s
Vector 628 Occ=************ E= 3.453228D-02 Symmetry=e'
MO Center= 3.6D-01, -2.0D-01, 0.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.238951 9 Pd dxy 72 0.237402 3 Pd s
623 0.237402 22 Pd s 159 0.230162 6 Pd s
710 0.230162 25 Pd s 75 -0.210564 3 Pd pz
144 0.210597 5 Pd dyz 626 0.210564 22 Pd pz
695 -0.210597 24 Pd dyz 162 -0.209205 6 Pd pz
Vector 629 Occ=************ E= 3.453453D-02 Symmetry=e'
MO Center= -3.6D-01, 2.0D-01, 0.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 0.252156 12 Pd dxy 43 -0.228427 2 Pd s
594 -0.228427 21 Pd s 171 -0.221662 6 Pd dxz
722 0.221662 25 Pd dxz 84 0.217051 3 Pd dxz
635 -0.217051 22 Pd dxz 130 -0.206598 5 Pd s
681 -0.206598 24 Pd s 188 0.204582 7 Pd s
Vector 630 Occ=************ E= 5.048907D-02 Symmetry=a1'
MO Center= 4.1D-16, 6.3D-16, 2.2D-16, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.316798 1 Pd s 565 0.316798 20 Pd s
17 -0.301736 1 Pd pz 568 0.301736 20 Pd pz
10 -0.184736 1 Pd s 561 -0.184736 20 Pd s
142 -0.150294 5 Pd dxz 173 -0.150294 6 Pd dyz
693 0.150294 24 Pd dxz 724 0.150294 25 Pd dyz
Vector 631 Occ=2.140735D-03 E= 5.367359D-02 Symmetry=e"
MO Center= -2.1D-01, 1.9D-01, 3.3D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -0.274674 10 Pd dyz 28 0.266595 1 Pd dyz
579 0.266595 20 Pd dyz 231 -0.249939 8 Pd dyz
162 -0.233965 6 Pd pz 713 -0.233965 25 Pd pz
318 -0.227887 11 Pd dyz 75 0.217513 3 Pd pz
626 0.217513 22 Pd pz 463 0.205003 16 Pd dyz
Vector 632 Occ=3.463516D-03 E= 5.367477D-02 Symmetry=e"
MO Center= 2.1D-01, -1.9D-01, 1.1D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
316 -0.273770 11 Pd dxz 26 0.266597 1 Pd dxz
577 0.266597 20 Pd dxz 229 -0.251720 8 Pd dxz
133 -0.232322 5 Pd pz 684 -0.232322 24 Pd pz
287 -0.227013 10 Pd dxz 46 0.211221 2 Pd pz
597 0.211221 21 Pd pz 432 0.204917 15 Pd dxz
Vector 633 Occ=3.385692D-02 E= 8.668912D-02 Symmetry=a2'
MO Center= -4.9D-16, -8.2D-16, 1.1D-16, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.311266 2 Pd s 72 -0.311266 3 Pd s
101 0.311266 4 Pd s 130 -0.311266 5 Pd s
159 0.311266 6 Pd s 188 -0.311266 7 Pd s
362 -0.311465 13 Pd s 391 0.311465 14 Pd s
420 0.311465 15 Pd s 449 -0.311465 16 Pd s
Vector 634 Occ=7.623265D-03 E= 9.668683D-02 Symmetry=e"
MO Center= -3.9D-01, 8.0D-02, 0.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.235900 14 Pd pz 452 0.232110 16 Pd pz
258 0.224877 9 Pd dxz 45 -0.202991 2 Pd py
492 -0.202027 17 Pd dyz 596 0.202991 21 Pd py
103 -0.190264 4 Pd py 654 0.190264 23 Pd py
132 0.186402 5 Pd py 683 -0.186402 24 Pd py
Vector 635 Occ=************ E= 9.668869D-02 Symmetry=e"
MO Center= 3.9D-01, -8.0D-02, -2.2D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 -0.276178 12 Pd dyz 25 0.265743 1 Pd dxy
576 -0.265743 20 Pd dxy 510 0.237258 18 Pd pz
423 -0.233804 15 Pd pz 112 -0.223011 4 Pd dxy
663 0.223011 23 Pd dxy 160 -0.207177 6 Pd px
711 0.207177 25 Pd px 73 0.194956 3 Pd px
Vector 636 Occ=************ E= 9.748550D-02 Symmetry=a2'
MO Center= -3.4D-16, -1.7D-16, 1.1D-16, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 0.263495 10 Pd dxy 315 -0.263495 11 Pd dxy
508 -0.195063 18 Pd px 538 0.195063 19 Pd py
421 0.181960 15 Pd px 451 -0.181960 16 Pd py
46 0.164883 2 Pd pz 75 -0.164883 3 Pd pz
104 0.164883 4 Pd pz 133 -0.164883 5 Pd pz
Vector 637 Occ=************ E= 9.769000D-02 Symmetry=e'
MO Center= 7.8D-01, -3.2D-01, -5.6D-17, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 0.361319 18 Pd s 391 0.344315 14 Pd s
420 -0.339127 15 Pd s 449 -0.318038 16 Pd s
393 -0.288582 14 Pd py 246 -0.256071 9 Pd s
478 0.238476 17 Pd s 518 0.224913 18 Pd dxy
451 -0.212930 16 Pd py 537 0.210920 19 Pd px
Vector 638 Occ=************ E= 9.769363D-02 Symmetry=e'
MO Center= -7.8D-01, 3.2D-01, 0.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
536 0.394589 19 Pd s 362 0.392232 13 Pd s
333 -0.285556 12 Pd s 363 -0.269219 13 Pd px
509 0.269514 18 Pd py 422 -0.238207 15 Pd py
449 -0.233615 16 Pd s 547 0.221871 19 Pd dxy
315 -0.204008 11 Pd dxy 420 -0.201773 15 Pd s
Vector 639 Occ=5.320241D-03 E= 9.951892D-02 Symmetry=a1'
MO Center= 1.8D-15, 5.6D-16, -5.6D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.196170 9 Pd dzz 348 0.196170 12 Pd dzz
493 0.196170 17 Pd dzz 132 -0.188841 5 Pd py
160 -0.188841 6 Pd px 683 -0.188841 24 Pd py
711 -0.188841 25 Pd px 45 -0.177694 2 Pd py
73 -0.177694 3 Pd px 246 0.177301 9 Pd s
Vector 640 Occ=************ E= 1.100436D-01 Symmetry=e'
MO Center= 7.0D-01, -4.7D-01, -1.1D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.377706 9 Pd s 248 -0.350217 9 Pd py
478 -0.311912 17 Pd s 479 -0.218677 17 Pd px
74 0.215880 3 Pd py 625 0.215880 22 Pd py
161 0.206282 6 Pd py 480 -0.206274 17 Pd py
712 0.206282 25 Pd py 518 -0.195869 18 Pd dxy
Vector 641 Occ=************ E= 1.100471D-01 Symmetry=e'
MO Center= -7.0D-01, 4.7D-01, 0.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.398116 12 Pd s 334 -0.369900 12 Pd px
478 -0.256044 17 Pd s 44 0.204105 2 Pd px
595 0.204105 21 Pd px 547 -0.195228 19 Pd dxy
131 0.191405 5 Pd px 682 0.191405 24 Pd px
480 -0.181976 17 Pd py 43 -0.171275 2 Pd s
Vector 642 Occ=************ E= 1.324554D-01 Symmetry=e"
MO Center= -6.6D-02, 2.9D-02, -3.3D-16, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.277644 3 Pd s 162 -0.279000 6 Pd pz
394 0.278556 14 Pd pz 623 -0.277644 22 Pd s
713 -0.279000 25 Pd pz 159 0.274587 6 Pd s
710 -0.274587 25 Pd s 75 -0.272574 3 Pd pz
626 -0.272574 22 Pd pz 452 0.266582 16 Pd pz
Vector 643 Occ=6.220737D-04 E= 1.324572D-01 Symmetry=e"
MO Center= 6.6D-02, -2.9D-02, 3.3D-16, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.280570 13 Pd pz 539 -0.270185 19 Pd pz
133 -0.267644 5 Pd pz 684 -0.267644 24 Pd pz
43 0.258348 2 Pd s 594 -0.258348 21 Pd s
289 -0.255159 10 Pd dyz 104 0.252207 4 Pd pz
655 0.252207 23 Pd pz 130 0.240904 5 Pd s
Vector 644 Occ=************ E= 1.379410D-01 Symmetry=a2"
MO Center= 2.3D-16, 5.5D-16, 0.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.488536 1 Pd pz 568 -0.488536 20 Pd pz
14 0.451589 1 Pd s 565 -0.451589 20 Pd s
287 0.235428 10 Pd dxz 318 0.235428 11 Pd dyz
55 0.181188 2 Pd dxz 86 0.181188 3 Pd dyz
606 0.181188 21 Pd dxz 637 0.181188 22 Pd dyz
Vector 645 Occ=************ E= 1.751755D-01 Symmetry=e'
MO Center= 1.8D-01, -5.4D-02, 2.2D-16, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
509 -0.268227 18 Pd py 132 -0.263876 5 Pd py
683 -0.263876 24 Pd py 72 0.259733 3 Pd s
159 0.259369 6 Pd s 422 0.258452 15 Pd py
623 0.259733 22 Pd s 710 0.259369 25 Pd s
45 0.256983 2 Pd py 596 0.256983 21 Pd py
Vector 646 Occ=************ E= 1.751776D-01 Symmetry=e'
MO Center= -1.8D-01, 5.4D-02, 1.1D-16, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
537 -0.285354 19 Pd px 160 -0.272143 6 Pd px
711 -0.272143 25 Pd px 73 0.269647 3 Pd px
624 0.269647 22 Pd px 363 0.257107 13 Pd px
43 0.232949 2 Pd s 594 0.232949 21 Pd s
188 -0.229599 7 Pd s 739 -0.229599 26 Pd s
Vector 647 Occ=************ E= 1.839391D-01 Symmetry=a1"
MO Center= 1.6D-16, 1.5D-15, 1.1D-16, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.296206 13 Pd pz 394 -0.296206 14 Pd pz
423 -0.296206 15 Pd pz 452 0.296206 16 Pd pz
510 0.296206 18 Pd pz 539 -0.296206 19 Pd pz
43 0.261626 2 Pd s 72 -0.261626 3 Pd s
101 0.261626 4 Pd s 130 -0.261626 5 Pd s
Vector 648 Occ=************ E= 1.991192D-01 Symmetry=a1'
MO Center= -8.9D-16, -2.2D-15, 6.9D-17, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.384036 9 Pd s 333 0.384036 12 Pd s
478 0.384036 17 Pd s 248 -0.350332 9 Pd py
334 -0.350332 12 Pd px 422 -0.300921 15 Pd py
450 -0.300921 16 Pd px 509 0.292903 18 Pd py
537 0.292903 19 Pd px 228 -0.274318 8 Pd dxy
Vector 649 Occ=************ E= 2.466470D-01 Symmetry=a1'
MO Center= 4.0D-16, -4.0D-16, -6.7D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.585689 1 Pd pz 568 -0.585689 20 Pd pz
14 -0.318759 1 Pd s 565 -0.318759 20 Pd s
217 -0.308957 8 Pd s 275 -0.308957 10 Pd s
304 -0.308957 11 Pd s 29 0.271228 1 Pd dzz
232 -0.271806 8 Pd dzz 290 -0.271806 10 Pd dzz
Vector 650 Occ=************ E= 2.699917D-01 Symmetry=e"
MO Center= 6.0D-03, -1.6D-03, -1.1D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 0.511419 14 Pd pz 452 -0.511415 16 Pd pz
423 -0.260315 15 Pd pz 510 0.256800 18 Pd pz
365 0.254615 13 Pd pz 220 -0.250403 8 Pd pz
539 -0.251105 19 Pd pz 307 0.249250 11 Pd pz
16 0.241568 1 Pd py 567 -0.241568 20 Pd py
Vector 651 Occ=6.181667D-03 E= 2.699956D-01 Symmetry=e"
MO Center= -6.0D-03, 1.6D-03, 1.1D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.443514 13 Pd pz 539 0.445533 19 Pd pz
423 -0.440248 15 Pd pz 510 -0.442284 18 Pd pz
278 0.288498 10 Pd pz 15 0.241573 1 Pd px
566 -0.241573 20 Pd px 54 0.238722 2 Pd dxy
605 -0.238722 21 Pd dxy 44 -0.230994 2 Pd px
Vector 652 Occ=************ E= 2.742289D-01 Symmetry=a2"
MO Center= 8.3D-17, 4.2D-16, 2.2D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.435716 1 Pd s 565 -0.435716 20 Pd s
249 0.340891 9 Pd pz 336 0.340891 12 Pd pz
481 0.340891 17 Pd pz 287 -0.311210 10 Pd dxz
318 -0.311210 11 Pd dyz 17 0.300893 1 Pd pz
365 -0.299784 13 Pd pz 394 -0.299784 14 Pd pz
Vector 653 Occ=6.840699D-03 E= 2.834786D-01 Symmetry=a2'
MO Center= -2.4D-16, -5.6D-17, 8.3D-17, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
422 0.397990 15 Pd py 450 -0.397990 16 Pd px
509 0.346961 18 Pd py 537 -0.346961 19 Pd px
364 -0.342379 13 Pd py 392 0.342379 14 Pd px
257 -0.218730 9 Pd dxy 344 0.218730 12 Pd dxy
362 0.212581 13 Pd s 373 -0.212486 13 Pd dxy
Vector 654 Occ=7.169929D-03 E= 2.893378D-01 Symmetry=a1'
MO Center= 1.3D-15, 8.0D-16, -4.4D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.816515 1 Pd s 565 0.816515 20 Pd s
246 -0.555186 9 Pd s 333 -0.555186 12 Pd s
478 -0.555186 17 Pd s 228 -0.296854 8 Pd dxy
17 0.257058 1 Pd pz 568 -0.257058 20 Pd pz
10 -0.244517 1 Pd s 561 -0.244517 20 Pd s
Vector 655 Occ=3.200966D-02 E= 2.918169D-01 Symmetry=e"
MO Center= 7.7D-01, -2.6D-01, 0.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.358727 5 Pd py 160 0.360300 6 Pd px
683 0.358727 24 Pd py 711 -0.360300 25 Pd px
394 0.344729 14 Pd pz 452 0.342477 16 Pd pz
73 0.336450 3 Pd px 103 0.336279 4 Pd py
624 -0.336450 22 Pd px 654 -0.336279 23 Pd py
Vector 656 Occ=************ E= 2.918209D-01 Symmetry=e"
MO Center= -7.7D-01, 2.6D-01, -4.4D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
347 -0.369281 12 Pd dyz 45 0.367330 2 Pd py
189 0.368386 7 Pd px 596 -0.367330 21 Pd py
740 -0.368386 26 Pd px 365 0.318855 13 Pd pz
188 -0.308541 7 Pd s 539 -0.308750 19 Pd pz
739 0.308541 26 Pd s 43 0.304466 2 Pd s
Vector 657 Occ=************ E= 2.940593D-01 Symmetry=e'
MO Center= 2.9D-01, 1.7D-01, -4.4D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.201818 10 Pd s 304 -1.034918 11 Pd s
271 -0.347688 10 Pd s 421 0.314631 15 Pd px
300 0.299404 11 Pd s 508 0.298961 18 Pd px
315 0.279826 11 Pd dxy 451 -0.268398 16 Pd py
267 0.254739 10 Pd s 538 -0.248282 19 Pd py
Vector 658 Occ=************ E= 2.940595D-01 Symmetry=e'
MO Center= -2.9D-01, -1.7D-01, 6.1D-16, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.291337 8 Pd s 304 -0.790176 11 Pd s
275 -0.501161 10 Pd s 213 -0.373591 8 Pd s
286 -0.290337 10 Pd dxy 209 0.273715 8 Pd s
393 -0.263742 14 Pd py 317 -0.250274 11 Pd dyy
363 -0.251006 13 Pd px 364 -0.246690 13 Pd py
Vector 659 Occ=************ E= 3.050348D-01 Symmetry=e'
MO Center= -2.8D-02, 1.1D-02, -7.8D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.501837 12 Pd s 102 -0.334439 4 Pd px
653 -0.334439 23 Pd px 162 0.328591 6 Pd pz
713 -0.328591 25 Pd pz 75 0.326610 3 Pd pz
626 -0.326610 22 Pd pz 478 -0.275637 17 Pd s
132 0.270251 5 Pd py 683 0.270251 24 Pd py
Vector 660 Occ=2.140735D-03 E= 3.050368D-01 Symmetry=e'
MO Center= 2.8D-02, -1.1D-02, 6.7D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.449003 9 Pd s 478 -0.420443 17 Pd s
190 -0.358200 7 Pd py 741 -0.358200 26 Pd py
45 -0.324556 2 Pd py 596 -0.324556 21 Pd py
133 0.300996 5 Pd pz 684 -0.300996 24 Pd pz
46 0.285051 2 Pd pz 104 -0.284089 4 Pd pz
Vector 661 Occ=3.463516D-03 E= 3.106585D-01 Symmetry=a1'
MO Center= 1.4D-15, 1.7D-15, 1.1D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.693494 8 Pd s 275 0.693494 10 Pd s
304 0.693494 11 Pd s 14 -0.369100 1 Pd s
565 -0.369100 20 Pd s 246 -0.261084 9 Pd s
333 -0.261084 12 Pd s 478 -0.261084 17 Pd s
46 -0.256010 2 Pd pz 75 -0.256010 3 Pd pz
Vector 662 Occ=7.623265D-03 E= 3.123617D-01 Symmetry=e'
MO Center= 5.3D-01, -2.6D-01, 2.2D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.397829 5 Pd py 246 0.397304 9 Pd s
683 0.397829 24 Pd py 478 -0.354651 17 Pd s
103 0.316219 4 Pd py 654 0.316219 23 Pd py
393 0.311627 14 Pd py 509 0.294477 18 Pd py
75 -0.276658 3 Pd pz 626 0.276658 22 Pd pz
Vector 663 Occ=3.385692D-02 E= 3.123634D-01 Symmetry=e'
MO Center= -5.3D-01, 2.6D-01, -3.3D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.434270 12 Pd s 160 0.399421 6 Pd px
711 0.399421 25 Pd px 537 0.345032 19 Pd px
73 0.327443 3 Pd px 624 0.327443 22 Pd px
363 0.307793 13 Pd px 46 -0.273839 2 Pd pz
597 0.273839 21 Pd pz 191 -0.258085 7 Pd pz
Vector 664 Occ=************ E= 3.355568D-01 Symmetry=a2"
MO Center= -5.0D-16, -6.9D-18, 3.3D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.965401 1 Pd s 565 -0.965401 20 Pd s
131 0.364643 5 Pd px 161 0.364643 6 Pd py
682 -0.364643 24 Pd px 712 -0.364643 25 Pd py
44 -0.319979 2 Pd px 74 -0.319979 3 Pd py
595 0.319979 21 Pd px 625 0.319979 22 Pd py
Vector 665 Occ=************ E= 3.380164D-01 Symmetry=e'
MO Center= 2.4D-01, -3.2D-02, 1.1D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.721831 12 Pd s 334 0.430833 12 Pd px
246 -0.401325 9 Pd s 104 0.331017 4 Pd pz
133 0.330174 5 Pd pz 655 -0.331017 23 Pd pz
684 -0.330174 24 Pd pz 392 0.328452 14 Pd px
451 -0.323104 16 Pd py 478 -0.320506 17 Pd s
Vector 666 Occ=************ E= 3.380177D-01 Symmetry=e'
MO Center= -2.4D-01, 3.2D-02, -4.4D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 -0.648437 17 Pd s 246 0.601773 9 Pd s
508 0.379788 18 Pd px 479 0.356006 17 Pd px
248 0.321383 9 Pd py 44 0.314079 2 Pd px
595 0.314079 21 Pd px 189 -0.308540 7 Pd px
740 -0.308540 26 Pd px 421 -0.305537 15 Pd px
Vector 667 Occ=************ E= 3.438257D-01 Symmetry=e'
MO Center= 6.6D-01, -3.9D-01, 3.9D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.588453 14 Pd px 508 -0.473246 18 Pd px
422 -0.459442 15 Pd py 450 -0.448901 16 Pd px
304 -0.436801 11 Pd s 217 0.372130 8 Pd s
509 -0.346171 18 Pd py 75 -0.344276 3 Pd pz
626 0.344276 22 Pd pz 162 0.331252 6 Pd pz
Vector 668 Occ=5.320241D-03 E= 3.438291D-01 Symmetry=e'
MO Center= -6.6D-01, 3.9D-01, 0.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.627198 13 Pd py 538 -0.511557 19 Pd py
275 -0.466978 10 Pd s 537 -0.364193 19 Pd px
450 -0.360187 16 Pd px 422 -0.346648 15 Pd py
46 -0.333889 2 Pd pz 597 0.333889 21 Pd pz
276 -0.316493 10 Pd px 420 -0.316325 15 Pd s
Vector 669 Occ=6.220737D-04 E= 3.449419D-01 Symmetry=a2'
MO Center= 8.6D-16, 3.3D-16, -4.4D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.405574 5 Pd px 161 -0.405574 6 Pd py
682 0.405574 24 Pd px 712 -0.405574 25 Pd py
44 0.377566 2 Pd px 74 -0.377566 3 Pd py
595 0.377566 21 Pd px 625 -0.377566 22 Pd py
102 -0.324909 4 Pd px 190 0.324909 7 Pd py
Vector 670 Occ=************ E= 3.657193D-01 Symmetry=e"
MO Center= -3.7D-01, -2.2D-01, -5.6D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.444834 5 Pd s 681 0.444834 24 Pd s
394 0.427158 14 Pd pz 365 0.424299 13 Pd pz
101 0.421130 4 Pd s 652 -0.421130 23 Pd s
159 -0.395227 6 Pd s 710 0.395227 25 Pd s
25 0.373367 1 Pd dxy 576 -0.373367 20 Pd dxy
Vector 671 Occ=************ E= 3.657207D-01 Symmetry=e"
MO Center= 3.7D-01, 2.2D-01, -1.0D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.471301 2 Pd s 594 -0.471301 21 Pd s
72 -0.464182 3 Pd s 161 0.466148 6 Pd py
623 0.464182 22 Pd s 712 -0.466148 25 Pd py
131 -0.435631 5 Pd px 682 0.435631 24 Pd px
74 -0.429922 3 Pd py 625 0.429922 22 Pd py
Vector 672 Occ=************ E= 3.888349D-01 Symmetry=a1"
MO Center= -3.9D-15, 1.2D-15, -1.1D-15, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.406025 2 Pd s 72 -0.406025 3 Pd s
101 0.406025 4 Pd s 130 -0.406025 5 Pd s
159 0.406025 6 Pd s 188 -0.406025 7 Pd s
594 -0.406025 21 Pd s 623 0.406025 22 Pd s
652 -0.406025 23 Pd s 681 0.406025 24 Pd s
Vector 673 Occ=************ E= 4.041479D-01 Symmetry=a1"
MO Center= -1.4D-15, 4.5D-17, 4.4D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.539257 2 Pd px 74 -0.539257 3 Pd py
103 0.540363 4 Pd py 189 -0.540363 7 Pd px
595 -0.539257 21 Pd px 625 0.539257 22 Pd py
654 -0.540363 23 Pd py 740 0.540363 26 Pd px
132 0.396680 5 Pd py 160 -0.396680 6 Pd px
Vector 674 Occ=************ E= 4.047346D-01 Symmetry=e'
MO Center= -4.9D-02, 1.2D-02, -1.7D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.134617 10 Pd s 334 0.661582 12 Pd px
450 -0.595196 16 Pd px 304 -0.576315 11 Pd s
217 -0.558301 8 Pd s 392 -0.557419 14 Pd px
333 0.491450 12 Pd s 480 0.449475 17 Pd py
248 -0.412197 9 Pd py 159 0.359631 6 Pd s
Vector 675 Occ=************ E= 4.047372D-01 Symmetry=e'
MO Center= 4.9D-02, -1.2D-02, -2.2D-16, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.987794 8 Pd s 304 -0.977384 11 Pd s
422 0.551702 15 Pd py 479 -0.540628 17 Pd px
248 -0.524074 9 Pd py 364 0.437843 13 Pd py
509 0.437932 18 Pd py 478 0.427870 17 Pd s
246 -0.423375 9 Pd s 537 0.389867 19 Pd px
Vector 676 Occ=************ E= 4.180753D-01 Symmetry=a1'
MO Center= -8.0D-16, 2.3D-15, 6.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.913132 8 Pd s 275 0.913132 10 Pd s
304 0.913132 11 Pd s 17 -0.539887 1 Pd pz
568 0.539887 20 Pd pz 248 -0.498727 9 Pd py
334 -0.498727 12 Pd px 421 0.425726 15 Pd px
451 0.425726 16 Pd py 246 -0.423128 9 Pd s
Vector 677 Occ=************ E= 4.251525D-01 Symmetry=a2'
MO Center= 1.9D-15, 1.5D-15, -1.0D-15, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
508 -0.470041 18 Pd px 538 0.470041 19 Pd py
421 0.454506 15 Pd px 451 -0.454506 16 Pd py
362 0.438279 13 Pd s 391 -0.438279 14 Pd s
420 -0.438279 15 Pd s 449 0.438279 16 Pd s
507 0.438279 18 Pd s 536 -0.438279 19 Pd s
Vector 678 Occ=************ E= 4.286294D-01 Symmetry=e"
MO Center= 7.5D-01, -1.0D+00, 1.1D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.789303 9 Pd pz 132 -0.541328 5 Pd py
683 0.541328 24 Pd py 481 -0.520679 17 Pd pz
102 -0.480231 4 Pd px 653 0.480231 23 Pd px
510 -0.474594 18 Pd pz 16 0.471629 1 Pd py
567 -0.471629 20 Pd py 73 0.467540 3 Pd px
Vector 679 Occ=************ E= 4.286310D-01 Symmetry=e"
MO Center= -7.5D-01, 1.0D+00, -2.2D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.756274 12 Pd pz 481 -0.610788 17 Pd pz
160 -0.559747 6 Pd px 711 0.559747 25 Pd px
190 -0.495286 7 Pd py 741 0.495286 26 Pd py
539 -0.491388 19 Pd pz 452 0.482889 16 Pd pz
15 0.471601 1 Pd px 566 -0.471601 20 Pd px
Vector 680 Occ=6.181667D-03 E= 4.338200D-01 Symmetry=e'
MO Center= -3.2D-01, -4.0D-02, 2.8D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 0.750265 12 Pd s 391 -0.676250 14 Pd s
449 -0.664364 16 Pd s 276 -0.630015 10 Pd px
393 -0.613131 14 Pd py 451 0.513884 16 Pd py
246 -0.501836 9 Pd s 306 0.498677 11 Pd py
362 0.471789 13 Pd s 219 -0.465778 8 Pd py
Vector 681 Occ=2.845382D-03 E= 4.338210D-01 Symmetry=e'
MO Center= 3.2D-01, 4.0D-02, -5.0D-16, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 0.722880 17 Pd s 507 -0.655945 18 Pd s
536 -0.635784 19 Pd s 509 -0.621267 18 Pd py
246 -0.576568 9 Pd s 218 0.537284 8 Pd px
420 0.535509 15 Pd s 537 -0.528998 19 Pd px
422 -0.501389 15 Pd py 363 0.497418 13 Pd px
Vector 682 Occ=************ E= 4.353046D-01 Symmetry=a2"
MO Center= -1.0D-15, 1.2D-15, -5.6D-16, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.829524 9 Pd pz 336 0.829524 12 Pd pz
481 0.829524 17 Pd pz 17 -0.573301 1 Pd pz
568 -0.573301 20 Pd pz 220 -0.346773 8 Pd pz
278 -0.346773 10 Pd pz 307 -0.346773 11 Pd pz
14 -0.324181 1 Pd s 565 0.324181 20 Pd s
Vector 683 Occ=************ E= 4.649790D-01 Symmetry=e"
MO Center= -9.6D-01, -3.6D-01, 2.2D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.873708 12 Pd pz 249 -0.680429 9 Pd pz
394 -0.668005 14 Pd pz 365 0.610766 13 Pd pz
278 0.549786 10 Pd pz 75 -0.542335 3 Pd pz
452 -0.539733 16 Pd pz 626 -0.542335 22 Pd pz
72 -0.482437 3 Pd s 623 0.482437 22 Pd s
Vector 684 Occ=1.807836D-04 E= 4.649808D-01 Symmetry=e"
MO Center= 9.6D-01, 3.6D-01, 1.1D-16, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
481 0.897269 17 Pd pz 510 -0.664265 18 Pd pz
249 -0.616013 9 Pd pz 423 0.580958 15 Pd pz
539 -0.576101 19 Pd pz 220 0.564558 8 Pd pz
104 -0.543709 4 Pd pz 655 -0.543709 23 Pd pz
191 -0.490078 7 Pd pz 742 -0.490078 26 Pd pz
Vector 685 Occ=8.206360D-03 E= 4.978788D-01 Symmetry=a1'
MO Center= 1.8D-15, -3.7D-16, -8.9D-16, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.247628 1 Pd s 565 1.247628 20 Pd s
276 0.805427 10 Pd px 306 0.805427 11 Pd py
17 0.677261 1 Pd pz 568 -0.677261 20 Pd pz
246 0.655276 9 Pd s 333 0.655276 12 Pd s
478 0.655276 17 Pd s 218 -0.589613 8 Pd px
Vector 686 Occ=1.328297D-03 E= 5.013059D-01 Symmetry=e'
MO Center= -2.3D-01, 6.9D-02, 0.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.821847 9 Pd px 449 0.819580 16 Pd s
391 0.808231 14 Pd s 536 -0.740945 19 Pd s
362 -0.725309 13 Pd s 276 -0.699407 10 Pd px
479 0.697662 17 Pd px 333 0.684461 12 Pd s
451 -0.564414 16 Pd py 363 -0.553235 13 Pd px
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: restricted open shell.
No. of atoms : 26
No. of electrons : 1196
Alpha electrons : 602
Beta electrons : 594
Charge : 0
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: on
Maximum number of iterations: 999
This is a Direct SCF calculation.
AO basis - number of functions: 754
number of shells: 286
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: xfine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pd 1.40 205 18.0 1454
Grid pruning is: on
Number of quadrature shells: 5330
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(45%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: 0.10+100 ASAP start
dE off: 0.10D-03 999 iters 999 iters
Smearing applied: 0.10D-02 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
Pd26
charge = 0.00
wavefunction = open shell
------------------------------------------------------------------------
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
81: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
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