2003-02-18 19:44:48 +00:00
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2010-11-01 19:46:37 +00:00
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Processor list
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|
|
cu04n193,cu06n191
|
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|
|
|
ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'.
|
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|
|
All connections between all procs tested: SUCCESS
|
|
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|
|
argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/dplot_dft/dplot_dft.nw
|
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|
2003-02-18 19:44:48 +00:00
|
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|
============================== echo of input deck ==============================
|
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|
|
echo
|
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|
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|
|
|
|
start dplot_dft
|
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|
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|
|
geometry
|
|
|
|
|
n 0 0 0.53879155
|
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|
|
n 0 0 -0.53879155
|
|
|
|
|
end
|
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|
basis
|
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|
|
n library sto-3g
|
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|
|
|
end
|
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|
|
task dft
|
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|
dplot
|
|
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|
|
TITLE HOMO
|
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|
|
LimitXYZ
|
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|
|
|
-3.0 3.0 60
|
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|
|
-3.0 3.0 60
|
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|
|
|
-3.0 3.0 60
|
|
|
|
|
spin total density
|
|
|
|
|
gaussian
|
|
|
|
|
output n2density.cube
|
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|
end
|
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|
|
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|
|
task dplot
|
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|
|
================================================================================
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|
2010-11-01 19:46:37 +00:00
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|
Northwest Computational Chemistry Package (NWChem) 6.0
|
2003-02-18 19:44:48 +00:00
|
|
|
------------------------------------------------------
|
2010-11-01 19:46:37 +00:00
|
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|
2003-02-18 19:44:48 +00:00
|
|
|
Environmental Molecular Sciences Laboratory
|
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|
Pacific Northwest National Laboratory
|
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|
|
|
Richland, WA 99352
|
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|
2010-11-01 19:46:37 +00:00
|
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|
Copyright (c) 1994-2010
|
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|
|
Pacific Northwest National Laboratory
|
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|
|
Battelle Memorial Institute
|
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|
|
|
|
|
|
|
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
|
2003-02-18 19:44:48 +00:00
|
|
|
|
|
|
|
|
ACKNOWLEDGMENT
|
|
|
|
|
--------------
|
|
|
|
|
|
2010-11-01 19:46:37 +00:00
|
|
|
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
|
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|
|
|
of Biological and Environmental Research, Office of Basic
|
|
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|
|
Energy Sciences, and the Office of Advanced Scientific Computing.
|
2003-02-18 19:44:48 +00:00
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Job information
|
|
|
|
|
---------------
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|
|
2010-11-01 19:46:37 +00:00
|
|
|
hostname = cu4n193
|
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|
|
program = /scratch/nwchem
|
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|
|
date = Fri Oct 29 11:36:18 2010
|
2003-02-18 19:44:48 +00:00
|
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|
2010-11-01 19:46:37 +00:00
|
|
|
compiled = Thu_Oct_28_07:10:53_2010
|
|
|
|
|
source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/
|
|
|
|
|
nwchem branch = 6.0
|
|
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|
|
input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/dplot_dft/dplot_dft.nw
|
2003-02-18 19:44:48 +00:00
|
|
|
prefix = dplot_dft.
|
|
|
|
|
data base = ./dplot_dft.db
|
|
|
|
|
status = startup
|
2010-11-01 19:46:37 +00:00
|
|
|
nproc = 8
|
|
|
|
|
time left = 107964s
|
2003-02-18 19:44:48 +00:00
|
|
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|
|
Memory information
|
|
|
|
|
------------------
|
|
|
|
|
|
2010-11-01 19:46:37 +00:00
|
|
|
heap = 104857601 doubles = 800.0 Mbytes
|
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|
|
stack = 104857601 doubles = 800.0 Mbytes
|
|
|
|
|
global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack)
|
|
|
|
|
total = 419430402 doubles = 3200.0 Mbytes
|
|
|
|
|
verify = yes
|
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|
|
hardfail = no
|
2003-02-18 19:44:48 +00:00
|
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|
|
Directory information
|
|
|
|
|
---------------------
|
2010-11-01 19:46:37 +00:00
|
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|
2003-02-18 19:44:48 +00:00
|
|
|
0 permanent = .
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|
0 scratch = .
|
2010-11-01 19:46:37 +00:00
|
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|
2003-02-18 19:44:48 +00:00
|
|
|
NWChem Input Module
|
|
|
|
|
-------------------
|
2010-11-01 19:46:37 +00:00
|
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|
|
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|
2003-02-18 19:44:48 +00:00
|
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|
|
Scaling coordinates for geometry "geometry" by 1.889725989
|
|
|
|
|
(inverse scale = 0.529177249)
|
|
|
|
|
|
|
|
|
|
ORDER OF PRIMARY AXIS IS BEING SET TO 4
|
|
|
|
|
D4H symmetry detected
|
|
|
|
|
|
|
|
|
|
------
|
|
|
|
|
auto-z
|
|
|
|
|
------
|
2010-11-01 19:46:37 +00:00
|
|
|
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Geometry "geometry" -> ""
|
|
|
|
|
-------------------------
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
No. Tag Charge X Y Z
|
|
|
|
|
---- ---------------- ---------- -------------- -------------- --------------
|
|
|
|
|
1 n 7.0000 0.00000000 0.00000000 0.53879155
|
|
|
|
|
2 n 7.0000 0.00000000 0.00000000 -0.53879155
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Atomic Mass
|
|
|
|
|
-----------
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
n 14.003070
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
|
|
|
|
|
Effective nuclear repulsion energy (a.u.) 24.0628172444
|
|
|
|
|
|
|
|
|
|
Nuclear Dipole moment (a.u.)
|
|
|
|
|
----------------------------
|
|
|
|
|
X Y Z
|
|
|
|
|
---------------- ---------------- ----------------
|
|
|
|
|
0.0000000000 0.0000000000 0.0000000000
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Symmetry information
|
|
|
|
|
--------------------
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Group name D4h
|
|
|
|
|
Group number 28
|
|
|
|
|
Group order 16
|
|
|
|
|
No. of unique centers 1
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Symmetry unique atoms
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
1
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Z-matrix (autoz)
|
|
|
|
|
--------
|
|
|
|
|
|
|
|
|
|
Units are Angstrom for bonds and degrees for angles
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Type Name I J K L M Value
|
|
|
|
|
----------- -------- ----- ----- ----- ----- ----- ----------
|
|
|
|
|
1 Stretch 1 2 1.07758
|
2010-11-01 19:46:37 +00:00
|
|
|
|
|
|
|
|
|
|
|
|
|
XYZ format geometry
|
|
|
|
|
-------------------
|
|
|
|
|
2
|
|
|
|
|
geometry
|
|
|
|
|
n 0.00000000 0.00000000 0.53879155
|
|
|
|
|
n 0.00000000 0.00000000 -0.53879155
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
==============================================================================
|
|
|
|
|
internuclear distances
|
|
|
|
|
------------------------------------------------------------------------------
|
|
|
|
|
center one | center two | atomic units | angstroms
|
|
|
|
|
------------------------------------------------------------------------------
|
|
|
|
|
2 n | 1 n | 2.03634 | 1.07758
|
|
|
|
|
------------------------------------------------------------------------------
|
|
|
|
|
number of included internuclear distances: 1
|
|
|
|
|
==============================================================================
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
2010-11-01 19:46:37 +00:00
|
|
|
library name resolved from: environment
|
|
|
|
|
library file name is: <
|
|
|
|
|
/mscf/scicons/apps/nwchem-6.0.oct19//src/basis/libraries/>
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Basis "ao basis" -> "" (cartesian)
|
|
|
|
|
-----
|
|
|
|
|
n (Nitrogen)
|
|
|
|
|
------------
|
|
|
|
|
Exponent Coefficients
|
|
|
|
|
-------------- ---------------------------------------------------------
|
|
|
|
|
1 S 9.91061690E+01 0.154329
|
|
|
|
|
1 S 1.80523120E+01 0.535328
|
|
|
|
|
1 S 4.88566020E+00 0.444635
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
2 S 3.78045590E+00 -0.099967
|
|
|
|
|
2 S 8.78496600E-01 0.399513
|
|
|
|
|
2 S 2.85714400E-01 0.700115
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
3 P 3.78045590E+00 0.155916
|
|
|
|
|
3 P 8.78496600E-01 0.607684
|
|
|
|
|
3 P 2.85714400E-01 0.391957
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Summary of "ao basis" -> "" (cartesian)
|
|
|
|
|
------------------------------------------------------------------------------
|
|
|
|
|
Tag Description Shells Functions and Types
|
|
|
|
|
---------------- ------------------------------ ------ ---------------------
|
|
|
|
|
n sto-3g 3 5 2s1p
|
|
|
|
|
|
|
|
|
|
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
NWChem DFT Module
|
|
|
|
|
-----------------
|
2010-11-01 19:46:37 +00:00
|
|
|
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Caching 1-el integrals
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
General Information
|
|
|
|
|
-------------------
|
|
|
|
|
SCF calculation type: DFT
|
|
|
|
|
Wavefunction type: closed shell.
|
|
|
|
|
No. of atoms : 2
|
|
|
|
|
No. of electrons : 14
|
|
|
|
|
Alpha electrons : 7
|
|
|
|
|
Beta electrons : 7
|
|
|
|
|
Charge : 0
|
|
|
|
|
Spin multiplicity: 1
|
|
|
|
|
Use of symmetry is: on ; symmetry adaption is: on
|
|
|
|
|
Maximum number of iterations: 30
|
|
|
|
|
AO basis - number of functions: 10
|
|
|
|
|
number of shells: 6
|
|
|
|
|
Convergence on energy requested: 1.00D-06
|
|
|
|
|
Convergence on density requested: 1.00D-05
|
|
|
|
|
Convergence on gradient requested: 5.00D-04
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
XC Information
|
|
|
|
|
--------------
|
2010-11-01 19:46:37 +00:00
|
|
|
Slater Exchange Functional 1.000 local
|
|
|
|
|
VWN V Correlation Functional 1.000 local
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
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.
|
|
|
|
|
--- ---------- --------- --------- ---------
|
|
|
|
|
n 0.65 49 5.0 434
|
|
|
|
|
Grid pruning is: on
|
|
|
|
|
Number of quadrature shells: 49
|
|
|
|
|
Spatial weights used: Erf1
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
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 30 iters 30 iters
|
|
|
|
|
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
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
|
|
|
|
|
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Superposition of Atomic Density Guess
|
|
|
|
|
-------------------------------------
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Sum of atomic energies: -107.23242776
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Non-variational initial energy
|
|
|
|
|
------------------------------
|
|
|
|
|
|
|
|
|
|
Total energy = -107.692522
|
|
|
|
|
1-e energy = -194.898780
|
|
|
|
|
2-e energy = 63.143441
|
|
|
|
|
HOMO = -0.292719
|
|
|
|
|
LUMO = 0.219084
|
2010-11-01 19:46:37 +00:00
|
|
|
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Symmetry analysis of molecular orbitals - initial
|
|
|
|
|
-------------------------------------------------
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Numbering of irreducible representations:
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
1 a1g 2 a1u 3 a2g 4 a2u 5 b1g
|
|
|
|
|
6 b1u 7 b2g 8 b2u 9 eg 10 eu
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Orbital symmetries:
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
1 a1g 2 a2u 3 a1g 4 a2u 5 eu
|
|
|
|
|
6 eu 7 a1g 8 eg 9 eg 10 a2u
|
2010-11-01 19:46:37 +00:00
|
|
|
|
|
|
|
|
Time after variat. SCF: 0.6
|
|
|
|
|
Time prior to 1st pass: 0.6
|
2003-02-18 19:44:48 +00:00
|
|
|
|
|
|
|
|
#quartets = 1.550D+02 #integrals = 4.010D+02 #direct = 0.0% #cached =100.0%
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Integral file = ./dplot_dft.aoints.0
|
|
|
|
|
Record size in doubles = 65536 No. of integs per rec = 43688
|
2010-11-01 19:46:37 +00:00
|
|
|
Max. records in memory = 2 Max. records in file = 169376
|
2003-02-18 19:44:48 +00:00
|
|
|
No. of bits per label = 8 No. of bits per value = 64
|
|
|
|
|
|
|
|
|
|
|
2010-11-01 19:46:37 +00:00
|
|
|
File balance: exchanges= 0 moved= 0 time= 0.0
|
|
|
|
|
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Grid_pts file = ./dplot_dft.gridpts.0
|
|
|
|
|
Record size in doubles = 12289 No. of grid_pts per rec = 3070
|
2010-11-01 19:46:37 +00:00
|
|
|
Max. records in memory = 2 Max. recs in file = 903273
|
2003-02-18 19:44:48 +00:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Memory utilization after 1st SCF pass:
|
2010-11-01 19:46:37 +00:00
|
|
|
Heap Space remaining (MW): 104.70 104701073
|
|
|
|
|
Stack Space remaining (MW): 104.86 104857439
|
2003-02-18 19:44:48 +00:00
|
|
|
|
|
|
|
|
convergence iter energy DeltaE RMS-Dens Diis-err time
|
|
|
|
|
---------------- ----- ----------------- --------- --------- --------- ------
|
2010-11-01 19:46:37 +00:00
|
|
|
d= 0,ls=0.0,diis 1 -107.1321690083 -1.31D+02 2.30D-02 8.98D-02 0.7
|
|
|
|
|
d= 0,ls=0.0,diis 2 -107.1349102115 -2.74D-03 3.01D-03 1.55D-04 0.7
|
|
|
|
|
d= 0,ls=0.0,diis 3 -107.1349344218 -2.42D-05 2.54D-04 1.18D-06 0.7
|
|
|
|
|
d= 0,ls=0.0,diis 4 -107.1349346270 -2.05D-07 6.10D-08 7.25D-14 0.7
|
2003-02-18 19:44:48 +00:00
|
|
|
|
|
|
|
|
|
2010-11-01 19:46:37 +00:00
|
|
|
Total DFT energy = -107.134934627023
|
|
|
|
|
One electron energy = -193.242984118910
|
|
|
|
|
Coulomb energy = 74.843756992113
|
|
|
|
|
Exchange-Corr. energy = -12.798524744655
|
|
|
|
|
Nuclear repulsion energy = 24.062817244429
|
2003-02-18 19:44:48 +00:00
|
|
|
|
2010-11-01 19:46:37 +00:00
|
|
|
Numeric. integr. density = 14.000000077438
|
|
|
|
|
|
|
|
|
|
Total iterative time = 0.1s
|
2003-02-18 19:44:48 +00:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
DFT Final Molecular Orbital Analysis
|
|
|
|
|
------------------------------------
|
2010-11-01 19:46:37 +00:00
|
|
|
|
|
|
|
|
Vector 1 Occ=2.000000D+00 E=-1.382408D+01 Symmetry=a2u
|
|
|
|
|
MO Center= 0.0D+00, 0.0D+00, 7.0D-19, r^2= 3.1D-01
|
|
|
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
|
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
|
|
|
1 -0.701066 1 N s 6 0.701066 2 N s
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Vector 2 Occ=2.000000D+00 E=-1.382380D+01 Symmetry=a1g
|
2010-11-01 19:46:37 +00:00
|
|
|
MO Center= 2.4D-17, -3.0D-18, 2.6D-17, r^2= 3.1D-01
|
2003-02-18 19:44:48 +00:00
|
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
|
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
|
|
|
1 0.701768 1 N s 6 0.701768 2 N s
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Vector 3 Occ=2.000000D+00 E=-1.058327D+00 Symmetry=a1g
|
2010-11-01 19:46:37 +00:00
|
|
|
MO Center= -6.3D-18, -2.6D-17, -3.5D-18, r^2= 4.8D-01
|
2003-02-18 19:44:48 +00:00
|
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
|
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
|
|
|
2 0.461063 1 N s 7 0.461063 2 N s
|
|
|
|
|
5 -0.275973 1 N pz 10 0.275973 2 N pz
|
2010-11-01 19:46:37 +00:00
|
|
|
6 -0.177458 2 N s 1 -0.177458 1 N s
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Vector 4 Occ=2.000000D+00 E=-4.183250D-01 Symmetry=a2u
|
2010-11-01 19:46:37 +00:00
|
|
|
MO Center= 9.5D-34, 2.4D-34, 1.9D-16, r^2= 1.2D+00
|
2003-02-18 19:44:48 +00:00
|
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
|
|
|
----- ------------ --------------- ----- ------------ ---------------
|
2010-11-01 19:46:37 +00:00
|
|
|
2 0.771664 1 N s 7 -0.771664 2 N s
|
|
|
|
|
5 0.238387 1 N pz 10 0.238387 2 N pz
|
|
|
|
|
1 -0.178185 1 N s 6 0.178185 2 N s
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Vector 5 Occ=2.000000D+00 E=-3.996932D-01 Symmetry=eu
|
2010-11-01 19:46:37 +00:00
|
|
|
MO Center= 5.7D-17, 2.9D-16, 5.6D-16, r^2= 8.3D-01
|
2003-02-18 19:44:48 +00:00
|
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
|
|
|
----- ------------ --------------- ----- ------------ ---------------
|
2010-11-01 19:46:37 +00:00
|
|
|
4 0.610158 1 N py 9 0.610158 2 N py
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Vector 6 Occ=2.000000D+00 E=-3.996932D-01 Symmetry=eu
|
2010-11-01 19:46:37 +00:00
|
|
|
MO Center= -2.2D-17, 4.5D-18, -3.5D-18, r^2= 8.3D-01
|
2003-02-18 19:44:48 +00:00
|
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
|
|
|
----- ------------ --------------- ----- ------------ ---------------
|
2010-11-01 19:46:37 +00:00
|
|
|
3 0.610158 1 N px 8 0.610158 2 N px
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Vector 7 Occ=2.000000D+00 E=-2.837795D-01 Symmetry=a1g
|
2010-11-01 19:46:37 +00:00
|
|
|
MO Center= -5.2D-17, -2.6D-16, 1.1D-16, r^2= 1.2D+00
|
2003-02-18 19:44:48 +00:00
|
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
|
|
|
----- ------------ --------------- ----- ------------ ---------------
|
2010-11-01 19:46:37 +00:00
|
|
|
5 -0.590545 1 N pz 10 0.590545 2 N pz
|
|
|
|
|
7 -0.436474 2 N s 2 -0.436474 1 N s
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Vector 8 Occ=0.000000D+00 E= 1.233395D-02 Symmetry=eg
|
2010-11-01 19:46:37 +00:00
|
|
|
MO Center= -3.6D-19, -1.1D-21, -5.7D-17, r^2= 8.8D-01
|
2003-02-18 19:44:48 +00:00
|
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
|
|
|
----- ------------ --------------- ----- ------------ ---------------
|
2010-11-01 19:46:37 +00:00
|
|
|
8 -0.840090 2 N px 3 0.840090 1 N px
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Vector 9 Occ=0.000000D+00 E= 1.233395D-02 Symmetry=eg
|
2010-11-01 19:46:37 +00:00
|
|
|
MO Center= -8.9D-21, 2.9D-18, -5.6D-16, r^2= 8.8D-01
|
2003-02-18 19:44:48 +00:00
|
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
|
|
|
----- ------------ --------------- ----- ------------ ---------------
|
2010-11-01 19:46:37 +00:00
|
|
|
9 0.840090 2 N py 4 -0.840090 1 N py
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Vector 10 Occ=0.000000D+00 E= 7.530543D-01 Symmetry=a2u
|
2010-11-01 19:46:37 +00:00
|
|
|
MO Center= 3.7D-19, -2.9D-18, 2.8D-16, r^2= 5.9D-01
|
2003-02-18 19:44:48 +00:00
|
|
|
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
|
|
|
|
----- ------------ --------------- ----- ------------ ---------------
|
|
|
|
|
2 -1.250063 1 N s 7 1.250063 2 N s
|
|
|
|
|
5 1.249408 1 N pz 10 1.249408 2 N pz
|
2010-11-01 19:46:37 +00:00
|
|
|
|
|
|
|
|
Format used : Gaussian9x Cube
|
2003-02-18 19:44:48 +00:00
|
|
|
|
|
|
|
|
center of mass
|
|
|
|
|
--------------
|
|
|
|
|
x = 0.00000000 y = 0.00000000 z = 0.00000000
|
|
|
|
|
|
|
|
|
|
moments of inertia (a.u.)
|
|
|
|
|
------------------
|
|
|
|
|
29.033037760134 0.000000000000 0.000000000000
|
|
|
|
|
0.000000000000 29.033037760134 0.000000000000
|
|
|
|
|
0.000000000000 0.000000000000 0.000000000000
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Multipole analysis of the density
|
|
|
|
|
---------------------------------
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
L x y z total alpha beta nuclear
|
|
|
|
|
- - - - ----- ----- ---- -------
|
|
|
|
|
0 0 0 0 0.000000 -7.000000 -7.000000 14.000000
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
1 1 0 0 0.000000 0.000000 0.000000 0.000000
|
|
|
|
|
1 0 1 0 0.000000 0.000000 0.000000 0.000000
|
|
|
|
|
1 0 0 1 0.000000 0.000000 0.000000 0.000000
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
2 2 0 0 -6.843287 -3.421644 -3.421644 0.000000
|
|
|
|
|
2 1 1 0 0.000000 0.000000 0.000000 0.000000
|
|
|
|
|
2 1 0 1 0.000000 0.000000 0.000000 0.000000
|
|
|
|
|
2 0 2 0 -6.843287 -3.421644 -3.421644 0.000000
|
|
|
|
|
2 0 1 1 0.000000 0.000000 0.000000 0.000000
|
|
|
|
|
2 0 0 2 -8.628319 -11.570828 -11.570828 14.513336
|
|
|
|
|
|
2010-11-01 19:46:37 +00:00
|
|
|
|
|
|
|
|
Parallel integral file used 8 records with 0 large values
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Task times cpu: 0.2s wall: 0.3s
|
2003-02-18 19:44:48 +00:00
|
|
|
|
|
|
|
|
|
|
|
|
|
NWChem Input Module
|
|
|
|
|
-------------------
|
2010-11-01 19:46:37 +00:00
|
|
|
|
|
|
|
|
|
|
|
|
|
trying scf
|
|
|
|
|
trying dft
|
|
|
|
|
File vec is
|
|
|
|
|
./dplot_dft.movecs
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Limits (a.u.) specified for the density plot:
|
|
|
|
|
---------------------------------------------
|
2010-11-01 19:46:37 +00:00
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
From To # of spacings
|
|
|
|
|
X -5.66918 5.66918 60
|
|
|
|
|
Y -5.66918 5.66918 60
|
|
|
|
|
Z -5.66918 5.66918 60
|
2010-11-01 19:46:37 +00:00
|
|
|
|
|
|
|
|
Total number of grid points = 226981
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
1-st set of MOs : ./dplot_dft.movecs
|
|
|
|
|
Output is written to : n2density.cube
|
2010-11-01 19:46:37 +00:00
|
|
|
Format used : Gaussian9x Cube
|
2003-02-18 19:44:48 +00:00
|
|
|
Type of picture : CHARGE DENSITY
|
|
|
|
|
Format used : Gaussian9x Cube
|
|
|
|
|
Spin : TOTAL
|
|
|
|
|
The density is computed using all orbitals
|
|
|
|
|
The density is computed on the specified grid
|
2010-11-01 19:46:37 +00:00
|
|
|
Format used : Gaussian9x Cube
|
|
|
|
|
Format used : Gaussian9x Cube
|
|
|
|
|
Format used : Gaussian9x Cube
|
|
|
|
|
Format used : Gaussian9x Cube
|
|
|
|
|
Format used : Gaussian9x Cube
|
|
|
|
|
max element 76.57872976653427
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Aproximate Charge = 0.00
|
|
|
|
|
|
2010-11-01 19:46:37 +00:00
|
|
|
Task times cpu: 0.5s wall: 0.5s
|
|
|
|
|
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
NWChem Input Module
|
|
|
|
|
-------------------
|
2010-11-01 19:46:37 +00:00
|
|
|
|
|
|
|
|
|
2003-02-18 19:44:48 +00:00
|
|
|
Summary of allocated global arrays
|
|
|
|
|
-----------------------------------
|
|
|
|
|
No active global arrays
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
GA Statistics for process 0
|
|
|
|
|
------------------------------
|
|
|
|
|
|
|
|
|
|
create destroy get put acc scatter gather read&inc
|
2010-11-01 19:46:37 +00:00
|
|
|
calls: 138 138 2681 289 180 0 0 0
|
|
|
|
|
number of processes/call 1.17e+00 1.36e+00 3.26e+00 0.00e+00 0.00e+00
|
|
|
|
|
bytes total: 6.42e+05 8.32e+04 9.84e+04 0.00e+00 0.00e+00 0.00e+00
|
|
|
|
|
bytes remote: 5.59e+04 1.51e+04 3.87e+04 0.00e+00 0.00e+00 0.00e+00
|
|
|
|
|
Max memory consumed for GA by this process: 228584 bytes
|
2003-02-18 19:44:48 +00:00
|
|
|
|
|
|
|
|
MA_summarize_allocated_blocks: starting scan ...
|
|
|
|
|
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
|
|
|
|
|
MA usage statistics:
|
|
|
|
|
|
|
|
|
|
allocation statistics:
|
|
|
|
|
heap stack
|
|
|
|
|
---- -----
|
|
|
|
|
current number of blocks 0 0
|
2010-11-01 19:46:37 +00:00
|
|
|
maximum number of blocks 24 50
|
2003-02-18 19:44:48 +00:00
|
|
|
current total bytes 0 0
|
2010-11-01 19:46:37 +00:00
|
|
|
maximum total bytes 1252224 22509848
|
|
|
|
|
maximum total K-bytes 1253 22510
|
|
|
|
|
maximum total M-bytes 2 23
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
|
|
|
|
|
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
|
|
|
|
|
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
|
|
|
|
|
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
|
|
|
|
|
V. Tipparaju, M. Krishnan, 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,
|
|
|
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|
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
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X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
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M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
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Total times cpu: 0.7s wall: 2.4s
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