The only other test I have run is this one, which, as you can see, ran fine:
argument 1 = fe.inp
libonesided using gni version: 4980900
libonesided: blocking waits
[ds 0]: set_affinity mask=0xff
============================== echo of input deck ==============================
title "down"
echo
start down
memory 1000 mb
charge 3
geometry "act" units angstrom noautoz nocenter noautosym
Fe 18.1133862 17.8821254 20.7161721
end
basis "ao basis" spherical
* library Def2-TZVP
end
basis "cd basis" spherical
* library "Ahlrichs Coulomb Fitting"
end
set geometry "act"
dft
xc becke88 perdew86
# xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
# cam 0.5 cam_alpha 0.1 cam_beta 0.9
# disp vdw 3
direct
# convergence energy 1e-6
# convergence diis 12
# convergence lshift 0.8
# convergence damp 70
# convergence ncydp 70
# convergence ncysh 70
# cgmin
iterations 200
# mulliken
odft
vectors output fe1.movecs
mult -6
end
task dft energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2012
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 = nid02245
program = /work/z03/z03/armstroc/nwchem/nwchem-6.3-src.2013-05-28/bin/LINUX64/nwchem
date = Fri Sep 27 14:00:35 2013
compiled = Fri_Sep_27_14:54:33_2013
source = /work/z03/z03/armstroc/nwchem/nwchem-6.3-src.2013-05-28
nwchem branch = 6.3
nwchem revision = 24277
ga revision = 10379
input = fe.inp
prefix = down.
data base = ./down.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 32768001 doubles = 250.0 Mbytes
stack = 32768001 doubles = 250.0 Mbytes
global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack)
total = 131072002 doubles = 1000.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
down
----
Scaling coordinates for geometry "act" by 1.889725989
(inverse scale = 0.529177249)
Geometry "act" -> ""
--------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Fe 26.0000 18.11338620 17.88212540 20.71617210
Atomic Mass
-----------
Fe 55.934900
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
889.9627527265 878.6002445851 1017.8451088329
XYZ format geometry
-------------------
1
act
Fe 18.11338620 17.88212540 20.71617210
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* Def2-TZVP on all atoms
Summary of "cd basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* Ahlrichs Coulomb Fitting on all atoms
perdew86 is a nonlocal functional; adding perdew81 local functional.
NWChem DFT Module
-----------------
down
Basis "ao basis" -> "ao basis" (spherical)
-----
Fe (Iron)
---------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.00784846E+05 0.000228
1 S 4.50889706E+04 0.001768
1 S 1.02625163E+04 0.009193
1 S 2.90528973E+03 0.037355
1 S 9.46114871E+02 0.121511
1 S 3.39878329E+02 0.288189
1 S 1.31944256E+02 0.411266
1 S 5.21114941E+01 0.215186
2 S 3.29488393E+02 -0.024745
2 S 1.01923327E+02 -0.116831
2 S 1.62404627E+01 0.552936
2 S 6.88406758E+00 0.536016
3 S 1.04706938E+01 -0.229127
3 S 1.73600396E+00 0.711593
4 S 7.25772890E-01 1.000000
5 S 1.15955282E-01 1.000000
6 S 4.19682277E-02 1.000000
7 P 1.58539600E+03 0.002379
7 P 3.75380065E+02 0.019253
7 P 1.20318165E+02 0.090022
7 P 4.47887490E+01 0.257982
7 P 1.78292786E+01 0.414926
7 P 7.22471538E+00 0.242075
8 P 2.81432198E+01 -0.029042
8 P 3.87432414E+00 0.553123
8 P 1.54107523E+00 0.967711
9 P 5.82856153E-01 1.000000
10 P 1.34915000E-01 1.000000
11 D 6.19966750E+01 0.011972
11 D 1.78737326E+01 0.073210
11 D 6.27447829E+00 0.231031
11 D 2.35523372E+00 0.399107
12 D 8.54322399E-01 1.000000
13 D 2.78692544E-01 1.000000
14 D 9.10000000E-02 1.000000
15 F 1.59800000E+00 1.000000
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe Def2-TZVP 15 45 6s4p4d1f
Basis "cd basis" -> "cd basis" (spherical)
-----
Fe (Iron)
---------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.32807469E+04 2.494159
1 S 4.55593194E+03 5.391327
1 S 1.64524364E+03 15.576809
1 S 6.24601709E+02 24.829660
1 S 2.48866093E+02 12.599002
1 S 1.03853491E+02 -5.270933
1 S 4.52786130E+01 13.844333
1 S 2.05643930E+01 15.491830
1 S 9.69677400E+00 -5.520290
1 S 4.72897700E+00 2.295266
2 S 2.37510000E+00 4.116182
2 S 1.22274400E+00 1.232459
3 S 6.41992000E-01 1.000000
4 S 3.41923000E-01 1.000000
5 S 1.83693000E-01 1.000000
6 S 9.89740000E-02 1.000000
7 P 3.08055495E+00 1.000000
8 P 1.15428468E+00 1.000000
9 P 4.67852091E-01 1.000000
10 P 1.94938371E-01 1.000000
11 D 1.00827020E+01 0.051132
11 D 4.06361600E+00 0.083874
11 D 1.67243900E+00 0.060422
12 D 6.93210000E-01 1.000000
13 F 7.30487863E-01 1.000000
14 F 1.82621966E+00 1.000000
15 F 4.74817111E+00 1.000000
16 G 1.82835490E+01 0.083538
16 G 6.21035900E+00 0.142507
16 G 2.26352000E+00 0.079576
17 G 8.45580000E-01 1.000000
Summary of "cd basis" -> "cd basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe Ahlrichs Coulomb Fitting 17 67 6s4p2d3f2g
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 23
Alpha electrons : 9
Beta electrons : 14
Charge : 3
Spin multiplicity: -6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 200
This is a Direct SCF calculation.
AO basis - number of functions: 45
number of shells: 15
A Charge density fitting basis will be used.
CD basis - number of functions: 67
number of shells: 17
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1988 Exchange Functional 1.000
Perdew 1981 Correlation Functional 1.000 local
Perdew 1986 Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 7.0 590
Grid pruning is: on
Number of quadrature shells: 112
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 200 iters 200 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1262.28947412
Renormalizing density from 26.00 to 23
Non-variational initial energy
------------------------------
Total energy = -1165.011261
1-e energy = -1542.850210
2-e energy = 377.838949
HOMO = -3.406925
LUMO = -3.406925
Time after variat. SCF: 0.6
3 Center 2 Electron Integral Information
----------------------------------------
Maximum number of 3-center 2e- integrals is: 135675.
This is reduced with Schwarz screening to: 74236.
Incore requires a per proc buffer size of: 19548.
The minimum integral buffer size is: 3283
Minimum dble words available (all nodes) is: 65521613
This is reduced (for later use) to: 65162319
Suggested buffer size is: 19548
Incore memory use for 3-center 2e- integrals is turned off.
Time prior to 1st pass: 0.6
Grid_pts file = ./down.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 2 Max. recs in file = 31664089
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 19.73 19727871
Stack Space remaining (MW): 32.77 32767515
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1259.8293258078 -1.26D+03 3.46D-02 6.99D+00 0.8
4.44D-02 1.57D+01
d= 0,ls=0.0,diis 2 -1259.4797981656 3.50D-01 1.57D-02 7.78D+00 0.9
2.31D-02 1.73D+01
d= 0,ls=0.0,diis 3 -1261.7470382252 -2.27D+00 9.83D-04 2.75D-02 1.1
1.75D-03 8.35D-02
d= 0,ls=0.0,diis 4 -1261.7584213115 -1.14D-02 6.73D-05 7.20D-05 1.3
5.91D-05 1.09D-04
d= 0,ls=0.0,diis 5 -1261.7584392980 -1.80D-05 7.63D-06 7.88D-07 1.5
5.61D-06 1.07D-06
d= 0,ls=0.0,diis 6 -1261.7584394529 -1.55D-07 1.14D-07 1.66D-10 1.6
2.52D-07 4.83D-10
Total DFT energy = -1261.758439452903
One electron energy = -1709.697446271672
Coulomb energy = 502.779154717636
Exchange-Corr. energy = -54.840147898867
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 23.000000000004
Total iterative time = 1.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 5 Occ=1.000000D+00 E=-2.692447D+01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.620965 1 Fe px 9 -0.582978 1 Fe pz
8 -0.506192 1 Fe py
Vector 6 Occ=1.000000D+00 E=-4.601389D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.642009 1 Fe s 4 0.465375 1 Fe s
2 -0.460599 1 Fe s
Vector 7 Occ=1.000000D+00 E=-3.409269D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.764891 1 Fe pz 10 -0.453218 1 Fe px
9 -0.327467 1 Fe pz 15 0.208491 1 Fe pz
7 0.194033 1 Fe px
Vector 8 Occ=1.000000D+00 E=-3.409269D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.683343 1 Fe px 12 0.411315 1 Fe pz
11 0.393042 1 Fe py 7 -0.292555 1 Fe px
13 0.186263 1 Fe px 9 -0.176093 1 Fe pz
8 -0.168270 1 Fe py
Vector 9 Occ=1.000000D+00 E=-3.409269D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.797485 1 Fe py 10 -0.343883 1 Fe px
8 -0.341421 1 Fe py 14 0.217375 1 Fe py
12 -0.190742 1 Fe pz
Vector 10 Occ=0.000000D+00 E=-1.467801D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.541375 1 Fe d -1 19 -0.347582 1 Fe d -2
25 0.344148 1 Fe d -1 24 -0.220956 1 Fe d -2
Vector 11 Occ=0.000000D+00 E=-1.467801D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.438401 1 Fe d -2 22 -0.350524 1 Fe d 1
20 0.319354 1 Fe d -1 24 0.278689 1 Fe d -2
27 -0.222826 1 Fe d 1 25 0.203011 1 Fe d -1
Vector 12 Occ=0.000000D+00 E=-1.467801D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.536716 1 Fe d 1 27 0.341187 1 Fe d 1
19 0.319286 1 Fe d -2 24 0.202968 1 Fe d -2
Vector 13 Occ=0.000000D+00 E=-1.467801D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.626362 1 Fe d 0 26 0.398174 1 Fe d 0
31 0.168928 1 Fe d 0
Vector 14 Occ=0.000000D+00 E=-1.467801D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.630931 1 Fe d 2 28 0.401079 1 Fe d 2
33 0.170161 1 Fe d 2
Vector 15 Occ=0.000000D+00 E=-1.061301D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.264383 1 Fe s 3 -0.413064 1 Fe s
4 -0.188460 1 Fe s 6 -0.171321 1 Fe s
Vector 16 Occ=0.000000D+00 E=-8.217751D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.721328 1 Fe px 17 0.457507 1 Fe py
18 0.439214 1 Fe pz 10 -0.297507 1 Fe px
11 -0.188696 1 Fe py 12 -0.181151 1 Fe pz
Vector 17 Occ=0.000000D+00 E=-8.217751D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -0.631084 1 Fe py 16 0.623952 1 Fe px
18 -0.367359 1 Fe pz 11 0.260287 1 Fe py
10 -0.257345 1 Fe px 12 0.151515 1 Fe pz
Vector 18 Occ=0.000000D+00 E=-8.217751D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.771151 1 Fe pz 17 -0.561210 1 Fe py
12 -0.318057 1 Fe pz 11 0.231468 1 Fe py
Vector 19 Occ=0.000000D+00 E=-4.987286D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.638075 1 Fe d 1 34 0.384008 1 Fe d -2
36 -0.244174 1 Fe d 0 32 0.225632 1 Fe d 1
35 0.185943 1 Fe d -1 22 -0.170257 1 Fe d 1
Vector 20 Occ=0.000000D+00 E=-4.987286D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.674032 1 Fe d -1 34 -0.432687 1 Fe d -2
30 0.238347 1 Fe d -1 20 -0.179851 1 Fe d -1
29 -0.153004 1 Fe d -2
Vector 21 Occ=0.000000D+00 E=-4.987286D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.512769 1 Fe d 2 34 0.379982 1 Fe d -2
35 0.341058 1 Fe d -1 37 -0.331339 1 Fe d 1
33 0.181322 1 Fe d 2
Vector 22 Occ=0.000000D+00 E=-4.987286D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.598544 1 Fe d 2 34 -0.385425 1 Fe d -2
37 0.315638 1 Fe d 1 33 0.211654 1 Fe d 2
35 -0.197910 1 Fe d -1 23 -0.159709 1 Fe d 2
Vector 23 Occ=0.000000D+00 E=-4.987286D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.752756 1 Fe d 0 31 0.266185 1 Fe d 0
21 -0.200857 1 Fe d 0 37 0.180216 1 Fe d 1
34 0.158161 1 Fe d -2
Vector 24 Occ=0.000000D+00 E=-4.649859D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.855364 1 Fe s 5 -1.573721 1 Fe s
3 0.229409 1 Fe s
Vector 25 Occ=0.000000D+00 E=-3.327847D-02
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.214732 1 Fe d -1 35 -0.904350 1 Fe d -1
29 -0.479877 1 Fe d -2 34 0.357261 1 Fe d -2
20 -0.307836 1 Fe d -1 25 -0.211345 1 Fe d -1
Vector 26 Occ=0.000000D+00 E=-3.327847D-02
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.008459 1 Fe d -2 34 -0.750783 1 Fe d -2
32 -0.731317 1 Fe d 1 37 0.544454 1 Fe d 1
30 0.364072 1 Fe d -1 35 -0.271046 1 Fe d -1
19 -0.255563 1 Fe d -2 22 0.185329 1 Fe d 1
24 -0.175457 1 Fe d -2 33 -0.157390 1 Fe d 2
Vector 27 Occ=0.000000D+00 E=-3.327847D-02
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.031803 1 Fe d 1 37 -0.768162 1 Fe d 1
29 0.629256 1 Fe d -2 34 -0.468471 1 Fe d -2
31 -0.394080 1 Fe d 0 30 0.297220 1 Fe d -1
36 0.293387 1 Fe d 0 22 -0.261478 1 Fe d 1
35 -0.221276 1 Fe d -1 27 -0.179518 1 Fe d 1
Vector 28 Occ=0.000000D+00 E=-3.327847D-02
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.223740 1 Fe d 0 36 -0.911056 1 Fe d 0
32 0.313929 1 Fe d 1 21 -0.310119 1 Fe d 0
37 -0.233715 1 Fe d 1 29 0.227253 1 Fe d -2
33 0.224632 1 Fe d 2 26 -0.212912 1 Fe d 0
34 -0.169186 1 Fe d -2 38 -0.167235 1 Fe d 2
Vector 29 Occ=0.000000D+00 E=-3.327847D-02
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.276318 1 Fe d 2 38 -0.950199 1 Fe d 2
23 -0.323443 1 Fe d 2 31 -0.237266 1 Fe d 0
28 -0.222060 1 Fe d 2 36 0.176641 1 Fe d 0
Vector 30 Occ=0.000000D+00 E= 4.530160D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.356052 1 Fe py 11 -0.968733 1 Fe py
13 -0.775451 1 Fe px 17 -0.654729 1 Fe py
10 0.553964 1 Fe px 15 -0.430024 1 Fe pz
16 0.374403 1 Fe px 12 0.307199 1 Fe pz
8 0.252050 1 Fe py 18 0.207624 1 Fe pz
Vector 31 Occ=0.000000D+00 E= 4.530160D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.165841 1 Fe px 14 0.886426 1 Fe py
10 -0.832850 1 Fe px 15 0.692954 1 Fe pz
11 -0.633242 1 Fe py 16 -0.562892 1 Fe px
12 -0.495031 1 Fe pz 17 -0.427984 1 Fe py
18 -0.334572 1 Fe pz 7 0.216695 1 Fe px
Vector 32 Occ=0.000000D+00 E= 4.530160D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.400006 1 Fe pz 12 -1.000132 1 Fe pz
13 -0.815237 1 Fe px 18 -0.675951 1 Fe pz
10 0.582387 1 Fe px 16 0.393613 1 Fe px
9 0.260219 1 Fe pz 7 -0.151528 1 Fe px
Vector 33 Occ=0.000000D+00 E= 1.277325D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.002834 1 Fe s 3 -2.382303 1 Fe s
5 -1.470013 1 Fe s 6 0.728500 1 Fe s
1 -0.156979 1 Fe s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 5 Occ=1.000000D+00 E=-2.699786D+01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.982100 1 Fe py
Vector 6 Occ=1.000000D+00 E=-4.816368D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.653607 1 Fe s 2 -0.462684 1 Fe s
4 0.454955 1 Fe s
Vector 7 Occ=1.000000D+00 E=-3.620652D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.897117 1 Fe px 7 -0.384344 1 Fe px
13 0.229450 1 Fe px
Vector 8 Occ=1.000000D+00 E=-3.620652D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.812201 1 Fe py 12 -0.388049 1 Fe pz
8 -0.347964 1 Fe py 14 0.207731 1 Fe py
9 0.166249 1 Fe pz
Vector 9 Occ=1.000000D+00 E=-3.620652D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.809855 1 Fe pz 11 0.386063 1 Fe py
9 -0.346959 1 Fe pz 15 0.207131 1 Fe pz
8 -0.165398 1 Fe py
Vector 10 Occ=1.000000D+00 E=-1.668669D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.631535 1 Fe d -1 25 0.387554 1 Fe d -1
19 0.203532 1 Fe d -2
Vector 11 Occ=1.000000D+00 E=-1.668669D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.658217 1 Fe d 1 27 0.403928 1 Fe d 1
Vector 12 Occ=1.000000D+00 E=-1.668669D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.621624 1 Fe d -2 24 0.381471 1 Fe d -2
20 -0.191776 1 Fe d -1
Vector 13 Occ=1.000000D+00 E=-1.668669D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.645301 1 Fe d 0 26 0.396002 1 Fe d 0
Vector 14 Occ=1.000000D+00 E=-1.668669D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.656289 1 Fe d 2 28 0.402744 1 Fe d 2
Vector 15 Occ=0.000000D+00 E=-1.124638D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.283256 1 Fe s 3 -0.472387 1 Fe s
6 -0.217965 1 Fe s
Vector 16 Occ=0.000000D+00 E=-8.708895D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.917343 1 Fe px 10 -0.435723 1 Fe px
13 0.183288 1 Fe px
Vector 17 Occ=0.000000D+00 E=-8.708895D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.703988 1 Fe py 18 0.588578 1 Fe pz
11 -0.334383 1 Fe py 12 -0.279565 1 Fe pz
Vector 18 Occ=0.000000D+00 E=-8.708895D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.707706 1 Fe pz 17 -0.595449 1 Fe py
12 -0.336149 1 Fe pz 11 0.282828 1 Fe py
Vector 19 Occ=0.000000D+00 E=-5.279174D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.708575 1 Fe d -1 30 0.348107 1 Fe d -1
20 -0.215362 1 Fe d -1 36 0.208750 1 Fe d 0
Vector 20 Occ=0.000000D+00 E=-5.279174D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.598197 1 Fe d -2 36 0.390177 1 Fe d 0
29 0.293881 1 Fe d -2 37 0.210613 1 Fe d 1
31 0.191685 1 Fe d 0 19 -0.181814 1 Fe d -2
Vector 21 Occ=0.000000D+00 E=-5.279174D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.628963 1 Fe d 1 38 0.352543 1 Fe d 2
32 0.308996 1 Fe d 1 22 -0.191165 1 Fe d 1
33 0.173197 1 Fe d 2
Vector 22 Occ=0.000000D+00 E=-5.279174D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.577938 1 Fe d 0 34 -0.406121 1 Fe d -2
31 0.283928 1 Fe d 0 35 -0.220520 1 Fe d -1
29 -0.199518 1 Fe d -2 21 -0.175657 1 Fe d 0
Vector 23 Occ=0.000000D+00 E=-5.279174D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.652771 1 Fe d 2 37 -0.333979 1 Fe d 1
33 0.320692 1 Fe d 2 23 -0.198401 1 Fe d 2
32 -0.164077 1 Fe d 1
Vector 24 Occ=0.000000D+00 E=-4.841386D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.837224 1 Fe s 5 -1.506818 1 Fe s
3 0.249434 1 Fe s
Vector 25 Occ=0.000000D+00 E=-9.054607D-02
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.981964 1 Fe d -1 29 0.797434 1 Fe d -2
35 -0.787780 1 Fe d -1 34 -0.639741 1 Fe d -2
20 -0.248903 1 Fe d -1 19 -0.202129 1 Fe d -2
Vector 26 Occ=0.000000D+00 E=-9.054607D-02
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.929773 1 Fe d -2 34 -0.745910 1 Fe d -2
30 -0.737639 1 Fe d -1 35 0.591770 1 Fe d -1
31 -0.365509 1 Fe d 0 36 0.293230 1 Fe d 0
32 0.246839 1 Fe d 1 19 -0.235674 1 Fe d -2
37 -0.198027 1 Fe d 1 20 0.186973 1 Fe d -1
Vector 27 Occ=0.000000D+00 E=-9.054607D-02
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.108217 1 Fe d 1 37 -0.889066 1 Fe d 1
33 0.555820 1 Fe d 2 38 -0.445906 1 Fe d 2
22 -0.280905 1 Fe d 1 30 0.202951 1 Fe d -1
35 -0.162818 1 Fe d -1 27 -0.155201 1 Fe d 1
Vector 28 Occ=0.000000D+00 E=-9.054607D-02
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.117274 1 Fe d 2 38 -0.896332 1 Fe d 2
32 -0.554534 1 Fe d 1 37 0.444874 1 Fe d 1
23 -0.283201 1 Fe d 2 31 0.194954 1 Fe d 0
28 -0.156469 1 Fe d 2 36 -0.156402 1 Fe d 0
Vector 29 Occ=0.000000D+00 E=-9.054607D-02
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.193034 1 Fe d 0 36 -0.957111 1 Fe d 0
21 -0.302404 1 Fe d 0 29 0.294273 1 Fe d -2
34 -0.236080 1 Fe d -2 30 -0.219624 1 Fe d -1
33 -0.214185 1 Fe d 2 35 0.176193 1 Fe d -1
38 0.171829 1 Fe d 2 26 -0.167079 1 Fe d 0
Vector 30 Occ=0.000000D+00 E= 3.355107D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.578887 1 Fe py 11 -1.107435 1 Fe py
17 -0.805194 1 Fe py 8 0.287301 1 Fe py
13 0.248363 1 Fe px 15 -0.233653 1 Fe pz
10 -0.174203 1 Fe px 12 0.163884 1 Fe pz
Vector 31 Occ=0.000000D+00 E= 3.355107D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.584231 1 Fe px 10 -1.111183 1 Fe px
16 -0.807920 1 Fe px 7 0.288274 1 Fe px
14 -0.272626 1 Fe py 11 0.191220 1 Fe py
15 -0.158271 1 Fe pz
Vector 32 Occ=0.000000D+00 E= 3.355107D-01
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.590446 1 Fe pz 12 -1.115543 1 Fe pz
18 -0.811089 1 Fe pz 9 0.289405 1 Fe pz
14 0.204824 1 Fe py 13 0.194140 1 Fe px
Vector 33 Occ=0.000000D+00 E= 1.136052D+00
MO Center= 1.8D+01, 1.8D+01, 2.1D+01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.008847 1 Fe s 3 -2.365970 1 Fe s
5 -1.522831 1 Fe s 6 0.761278 1 Fe s
1 -0.155488 1 Fe s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 9 7 8 12
overlap 1.000 1.000 0.792 0.801 0.651 1.000 0.726 0.714 0.898 0.731
alpha 11 12 13 14 15 16 17 18 19 20
beta 10 11 13 14 15 17 16 18 21 19
overlap 0.729 0.805 0.887 0.922 0.999 0.748 0.736 0.986 0.588 0.858
alpha 21 22 23 24 25 26 27 28 29 30
beta 23 21 20 24 26 25 27 29 28 30
overlap 0.706 0.778 0.702 0.999 0.816 0.737 0.625 0.887 0.862 0.782
alpha 31 32 33 34 35 36 37 38 39 40
beta 30 32 33 35 34 36 37 38 39 41
overlap 0.583 0.788 1.000 0.880 0.761 0.567 0.701 0.753 0.674 0.685
alpha 41 42 43 44 45
beta 40 43 44 42 45
overlap 0.916 0.634 0.713 0.660 0.831
--------------------------
Expectation value of S2:
--------------------------
<S2> = 8.7504 (Exact = 3.7500)
Task times cpu: 1.6s wall: 3.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 199 199 1514 1711 149 0 0 37
number of processes/call 4.42e+00 1.31e+00 6.31e+00 0.00e+00 0.00e+00
bytes total: 6.00e+06 2.55e+06 2.41e+06 0.00e+00 0.00e+00 2.96e+02
bytes remote: 6.24e+05 5.98e+05 5.64e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1020600 bytes
MA_summarize_allocated_blocks: starting scan ...
heap block 'gridpts', handle 126, address 0x141e8db8:
type of elements: double precision
number of elements: 13001509
address of client space: 0x141e8e10
index for client space: 12880391
total number of bytes: 104012168
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 1 0
maximum number of blocks 29 50
current total bytes 104012168 0
maximum total bytes 104321040 42581960
maximum total K-bytes 104322 42582
maximum total M-bytes 105 43
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS & CONTRIBUTORS
----------------------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. Wong, Z. Zhang.
Total times cpu: 1.8s wall: 4.6s
Application 5865025 resources: utime ~67s, stime ~89s
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