My input file:
echo
start Pd26
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
208.1230000 0.0007270 -0.0001890 0.0008000
22.8525000 -0.0409280 0.0098180 -0.0417810
14.2986000 0.1922850 -0.0528760 0.1593620
5.4880100 -0.6501040 0.2035110 -0.5231230
1.3253200 0.8565530 -0.3639350 1.4917730
0.5989570 0.4438760 -0.2582190 -0.7916960
0.1209830 0.0178500 0.5704320 -1.5172540
Pd S
0.0434590 1.0000000
Pd P
14.0509000 0.0379970 -0.0093130 -0.0186030
7.1390600 -0.2040770 0.0546710 0.1098650
1.8300700 0.5137680 -0.1661610 -0.3664000
0.8583350 0.4942400 -0.1858420 -0.3473160
0.3772750 0.1402910 0.0731610 0.4820340
0.1256960 0.0051570 0.5861720 0.7096400
Pd P
0.0426590 1.0000000
Pd D
19.2539000 0.0066240 -0.0078390
10.5848000 -0.0184110 0.0218380
2.4561900 0.2633960 -0.3691550
1.0352900 0.4524480 -0.4309590
0.4020080 0.3758330 0.3749650
Pd D
0.1370570 1.0000000
Pd F
1.1484000 1.0000000
END
ECP
Pd nelec 28
Pd ul
2 1.0000000 0.0000000
Pd S
2 12.79882500 240.26278900
2 5.80052800 34.72996100
Pd P
2 11.87469700 56.74692900
2 11.47433500 113.44441700
2 5.51599900 9.34563900
2 5.24804300 18.34544700
Pd D
2 8.50221200 28.59555400
2 7.98332400 43.45392100
2 3.10762800 1.85228600
2 2.47673400 1.40676500
Pd F
2 9.67957100 -10.98725500
2 9.69134900 -14.62619000
END
dft
direct
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
OUTPUT file
argument 1 = pd26.nw
======================== echo of input deck ========================
echo
start Pd26
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
208.1230000 0.0007270 -0.0001890 0.0008000
22.8525000 -0.0409280 0.0098180 -0.0417810
14.2986000 0.1922850 -0.0528760 0.1593620
5.4880100 -0.6501040 0.2035110 -0.5231230
1.3253200 0.8565530 -0.3639350 1.4917730
0.5989570 0.4438760 -0.2582190 -0.7916960
0.1209830 0.0178500 0.5704320 -1.5172540
Pd S
0.0434590 1.0000000
Pd P
14.0509000 0.0379970 -0.0093130 -0.0186030
7.1390600 -0.2040770 0.0546710 0.1098650
1.8300700 0.5137680 -0.1661610 -0.3664000
0.8583350 0.4942400 -0.1858420 -0.3473160
0.3772750 0.1402910 0.0731610 0.4820340
0.1256960 0.0051570 0.5861720 0.7096400
Pd P
0.0426590 1.0000000
Pd D
19.2539000 0.0066240 -0.0078390
10.5848000 -0.0184110 0.0218380
2.4561900 0.2633960 -0.3691550
1.0352900 0.4524480 -0.4309590
0.4020080 0.3758330 0.3749650
Pd D
0.1370570 1.0000000
Pd F
1.1484000 1.0000000
END
ECP
Pd nelec 28
Pd ul
2 1.0000000 0.0000000
Pd S
2 12.79882500 240.26278900
2 5.80052800 34.72996100
Pd P
2 11.87469700 56.74692900
2 11.47433500 113.44441700
2 5.51599900 9.34563900
2 5.24804300 18.34544700
Pd D
2 8.50221200 28.59555400
2 7.98332400 43.45392100
2 3.10762800 1.85228600
2 2.47673400 1.40676500
Pd F
2 9.67957100 -10.98725500
2 9.69134900 -14.62619000
END
dft
direct
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 = Mon Jan 23 21:32:52 2017
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 = Pd26.
data base = /home/Else/Nwchem/Pd26.db
status = startup
nproc = 16
time left = -1s
Memory information
------------------
heap = 1310719994 doubles = 10000.0 Mbytes
stack = 2621439999 doubles = 20000.0 Mbytes
global = 5242880000 doubles = 40000.0 Mbytes (distinct from heap & stack)
total = 9175039993 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 2.08123000E+02 0.000727
1 S 2.28525000E+01 -0.040928
1 S 1.42986000E+01 0.192285
1 S 5.48801000E+00 -0.650104
1 S 1.32532000E+00 0.856553
1 S 5.98957000E-01 0.443876
1 S 1.20983000E-01 0.017850
2 S 2.08123000E+02 -0.000189
2 S 2.28525000E+01 0.009818
2 S 1.42986000E+01 -0.052876
2 S 5.48801000E+00 0.203511
2 S 1.32532000E+00 -0.363935
2 S 5.98957000E-01 -0.258219
2 S 1.20983000E-01 0.570432
3 S 2.08123000E+02 0.000800
3 S 2.28525000E+01 -0.041781
3 S 1.42986000E+01 0.159362
3 S 5.48801000E+00 -0.523123
3 S 1.32532000E+00 1.491773
3 S 5.98957000E-01 -0.791696
3 S 1.20983000E-01 -1.517254
4 S 4.34590000E-02 1.000000
5 P 1.40509000E+01 0.037997
5 P 7.13906000E+00 -0.204077
5 P 1.83007000E+00 0.513768
5 P 8.58335000E-01 0.494240
5 P 3.77275000E-01 0.140291
5 P 1.25696000E-01 0.005157
6 P 1.40509000E+01 -0.009313
6 P 7.13906000E+00 0.054671
6 P 1.83007000E+00 -0.166161
6 P 8.58335000E-01 -0.185842
6 P 3.77275000E-01 0.073161
6 P 1.25696000E-01 0.586172
7 P 1.40509000E+01 -0.018603
7 P 7.13906000E+00 0.109865
7 P 1.83007000E+00 -0.366400
7 P 8.58335000E-01 -0.347316
7 P 3.77275000E-01 0.482034
7 P 1.25696000E-01 0.709640
8 P 4.26590000E-02 1.000000
9 D 1.92539000E+01 0.006624
9 D 1.05848000E+01 -0.018411
9 D 2.45619000E+00 0.263396
9 D 1.03529000E+00 0.452448
9 D 4.02008000E-01 0.375833
10 D 1.92539000E+01 -0.007839
10 D 1.05848000E+01 0.021838
10 D 2.45619000E+00 -0.369155
10 D 1.03529000E+00 -0.430959
10 D 4.02008000E-01 0.374965
11 D 1.37057000E-01 1.000000
12 F 1.14840000E+00 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Pd user specified 12 44 4s4p3d1f
**** WARNING Zero Coefficient **** on atom " Pd"
angular momentum value:-1 standard basis set name: "user specified"
input line that generated warning:
72: 2 1.0000000 0.0000000
Local ECP potential is zero and ignored
ECP "ecp basis" -> "" (cartesian)
-----
Pd (Palladium) Replaces 28 electrons
---------------------------------------
R-exponent Exponent Coefficients
------------ ---------------------------------------------------------
1 U-s 2.00 12.798825 240.262789
1 U-s 2.00 5.800528 34.729961
2 U-p 2.00 11.874697 56.746929
2 U-p 2.00 11.474335 113.444417
2 U-p 2.00 5.515999 9.345639
2 U-p 2.00 5.248043 18.345447
3 U-d 2.00 8.502212 28.595554
3 U-d 2.00 7.983324 43.453921
3 U-d 2.00 3.107628 1.852286
3 U-d 2.00 2.476734 1.406765
4 U-f 2.00 9.679571 -10.987255
4 U-f 2.00 9.691349 -14.626190
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 old Hessian from previous optimization
--------
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 12 44 4s4p3d1f
Symmetry analysis of basis
--------------------------
a1' 131
a1" 67
a2' 95
a2" 95
e' 442
e" 314
Caching 1-el integrals
Rotation of axis
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 26
No. of electrons : 468
Alpha electrons : 238
Beta electrons : 230
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: 1144
number of shells: 312
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 21.0 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
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.82575E-06
Largest S eigenvalue : 7.82584E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
7.83D-06 7.83D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -3799.19177421
Time after variat. SCF: 19.3
Time prior to 1st pass: 19.3
Grid_pts file = /home/Else/Nwchem/Pd26.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 175 Max. recs in file = 469358
!! scf_movecs_sym_adapt: 1059 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 857 vectors were symmetry contaminated
PeIGS error from dstebz 4 ...trying dsterf
error from dsterf 1141
error from dsterf 1141
Error in pstein5. me = 6 argument 10 has an illegal value.
Error in pstein5. me = 7 argument 10 has an illegal value.
Error in pstein5. me = 8 argument 10 has an illegal value.
Error in pstein5. me = 9 argument 10 has an illegal value.
Error in pstein5. me = 10 argument 10 has an illegal value.
Error in pstein5. me = 11 argument 10 has an illegal value.
Error in pstein5. me = 12 argument 10 has an illegal value.
Error in pstein5. me = 13 argument 10 has an illegal value.
Error in pstein5. me = 14 argument 10 has an illegal value.
Error in pstein5. me = 0 argument 10 has an illegal value.
Error in pstein5. me = 1 argument 10 has an illegal value.
Error in pstein5. me = 2 argument 10 has an illegal value.
Error in pstein5. me = 3 argument 10 has an illegal value.
Error in pstein5. me = 4 argument 10 has an illegal value.
Error in pstein5. me = 5 argument 10 has an illegal value.
ME = 10 Exiting via
ME = 11 Exiting via
ME = 12 Exiting via
ME = 13 Exiting via
ME = 5 Exiting via
ME = 0 Exiting via
ME = 1 Exiting via
ME = 2 Exiting via
ME = 3 Exiting via
ME = 4 Exiting via
ME = 14 Exiting via
ME = 6 Exiting via
ME = 7 Exiting via
ME = 8 Exiting via
ME = 9 Exiting via
MPI_ABORT was invoked on rank 5 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.
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