comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 22:25:48 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

Update output to match 6.0 release

Browse source
This commit is contained in:
Kurt Glaesmann 2010-11-01 22:26:27 +00:00
parent f79881ac72
commit 3d605b1fc0
4 changed files with 1065 additions and 1172 deletions
Download patch file Download diff file Expand all files Collapse all files

366
QA/tests/dft_sicoep_h2/dft_sicoep_h2.out
View file

@ -1,5 +1,6 @@
HP-MPI licensed for ISV application.
All connections between all procs tested: SUCCESS
argument 1 = dft_sicoep_h2.nw
0 using localhost hostname
@ -38,7 +39,7 @@ task dft energy
Northwest Computational Chemistry Package (NWChem) 4.0
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
@ -46,78 +47,43 @@ task dft energy
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
Copyright (c) 1994-2010
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 produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
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 = pasta
program = /home/edo/nwchem/bin/LINUX/nwchem
date = Tue Nov 21 18:14:08 2000
hostname = cu0login1
program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem
date = Mon Nov 1 15:15:30 2010
compiled = Tue Nov 21 18:13:10 PST 2000
source = /home/edo/nwchem
nwchem branch = Development
compiled = Thu_Oct_28_07:10:53_2010
source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/
nwchem branch = 6.0
input = dft_sicoep_h2.nw
prefix = h2_sicoep.
data base = ./h2_sicoep.db
status = startup
nproc = 1
nproc = 1
time left = -1s
@ -125,12 +91,12 @@ task dft energy
Memory information
------------------
heap = 8847354 doubles = 70.8 Mbytes
stack = 2949107 doubles = 23.6 Mbytes
global = 11796484 doubles = 94.4 Mbytes (within heap+stack)
total = 11796461 doubles = 94.4 Mbytes
verify = yes
hardfail = no
heap = 104857601 doubles = 800.0 Mbytes
stack = 104857601 doubles = 800.0 Mbytes
global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack)
total = 419430402 doubles = 3200.0 Mbytes
verify = yes
hardfail = no
Directory information
@ -146,18 +112,13 @@ task dft energy
-------------------
h2_sicoep
---------
h2_sicoep
---------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
@ -196,20 +157,13 @@ task dft energy
1
XYZ format geometry
-------------------
2
geometry
H 0.00000000 0.00000000 0.37000000
H 0.00000000 0.00000000 -0.37000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.74000
warning:::::::::::::: from_nwchemrc
NWCHEM_BASIS_LIBRARY set to: </home/edo/nwchem/src/basis/libraryz>
but file does not exist !
using compiled in library
Basis "ao basis" -> "" (spherical)
-----
H (Hydrogen)
@ -231,6 +185,7 @@ task dft energy
H DZ (Dunning) 2 2 2s
NWChem DFT Module
-----------------
@ -238,6 +193,7 @@ task dft energy
h2_sicoep
Caching 1-el integrals
General Information
-------------------
@ -253,14 +209,14 @@ task dft energy
Maximum number of iterations: 30
AO basis - number of functions: 4
number of shells: 4
Convergence on energy requested: 0.10E-05
Convergence on density requested: 0.10E-04
Convergence on gradient requested: 0.50E-03
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Slater Exchange Functional 1.00 local
VWN V Correlation Functional 1.00 local
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 local
SIC/OEP without localized orbitals
@ -281,11 +237,11 @@ task dft energy
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): 0.50E-01
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(70%) Levelshifting(0.5) DIIS
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
@ -293,14 +249,12 @@ task dft energy
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 0.10E-09
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: 0.10E-09
Spatial weight screening/radius(au): 0.12E+02
Schwarz screening/accCoul: 1.00D-08
Skipping SCF linear dependence check.
Superposition of Atomic Density Guess
-------------------------------------
@ -329,112 +283,124 @@ task dft energy
1 ag 2 b1u 3 ag 4 b1u
Time prior to 1st pass: 0.4
Time after variat. SCF: 0.0
Time prior to 1st pass: 0.0
#quartets = 3.700E+01 #integrals = 3.700E+01 #direct = 0.0% #cached =100.0%
#quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0%
Integral file = ./h2_sicoep.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 7907
Max. records in memory = 2 Max. records in file = ******
No. of bits per label = 8 No. of bits per value = 64
Grid_pts file = ./h2_sicoep.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 8 Max. records in file = 42170
Max. records in memory = 8 Max. recs in file = 44841235
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 8.62 8616362
Stack Space remaining (MW): 2.95 2948952
Heap Space remaining (MW): 104.63 104627568
Stack Space remaining (MW): 104.86 104857452
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d=70,ls=0.0,diis 1 -1.1310554000 -1.85E+00 1.23E-02 2.92E-03 0.5
d=70,ls=0.0,diis 2 -1.1312593946 -2.04E-04 6.28E-03 1.16E-03 0.5
Starting SIC by orbital..
Orbital 1
SIC approximation in Coulomb term
MAXERR 4.39037251E-10
MAXRELERR 4.18802786E-09
tot_sic_coul, tot_sic_xc, tot_sic: -0.652665577 0.608599207 -0.0440663698
d= 0,ls=0.0,diis 1 -1.1310554038 -1.85D+00 1.23D-02 2.92D-03 0.1
d= 0,ls=0.0,diis 2 -1.1316150873 -5.60D-04 2.35D-03 1.60D-04 0.1
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.0,diis 3 -1.1754516771 -4.42E-02 4.07E-03 4.19E-03 3.8
d= 0,ls=0.0,diis 3 -1.1316476204 -3.25D-05 1.37D-09 5.43D-17 0.1
Starting SIC by orbital..
Orbital 1
Orbital 1
SIC approximation in Coulomb term
tot_sic_coul, tot_sic_xc, tot_sic: -0.644026242 0.600546438 -0.0434798047
tot_sic_coul, tot_sic_xc, tot_sic: -0.6526596329736013
0.6085936654696920 -4.4065967503909342E-002
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.0,diis 4 -1.1747016085 7.50E-04 2.49E-02 5.97E-03 5.4
d= 0,ls=0.0,diis 4 -1.1757135879 -4.41D-02 1.37D-09 9.95D-04 0.7
Starting SIC by orbital..
Orbital 1
Orbital 1
SIC approximation in Coulomb term
tot_sic_coul, tot_sic_xc, tot_sic: -0.66949443 0.624297279 -0.045197151
tot_sic_coul, tot_sic_xc, tot_sic: -0.6526596315765993
0.6085936641672020 -4.4065967409397389E-002
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.0,diis 5 -1.1752712587 -5.70E-04 1.06E-02 3.15E-03 6.9
Starting SIC by orbital..
Orbital 1
SIC approximation in Coulomb term
tot_sic_coul, tot_sic_xc, tot_sic: -0.658678385 0.614206224 -0.0444721615
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.0,diis 6 -1.1759163217 -6.45E-04 5.31E-06 8.07E-10 8.4
d= 0,ls=0.0,diis 5 -1.1757135878 9.45D-11 7.11D-03 9.95D-04 1.0
Starting SIC by orbital..
Orbital 1
Orbital 1
SIC approximation in Coulomb term
tot_sic_coul, tot_sic_xc, tot_sic: -0.658672949 0.614201153 -0.0444717954
tot_sic_coul, tot_sic_xc, tot_sic: -0.6599372736506710
0.6153804027708804 -4.4556870879790655E-002
d= 0,ls=0.0,diis 6 -1.1759074308 -1.94D-04 1.23D-03 4.36D-05 1.2
Starting SIC by orbital..
Orbital 1
SIC approximation in Coulomb term
tot_sic_coul, tot_sic_xc, tot_sic: -0.6586732118027181
0.6142013987601629 -4.4471813042555208E-002
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.0,diis 7 -1.1759163218 -1.62E-10 1.85E-09 9.84E-17 9.9
d= 0,ls=0.0,diis 7 -1.1759163219 -8.89D-06 2.55D-07 1.86D-12 1.4
Starting SIC by orbital..
Orbital 1
Orbital 1
SIC approximation in Coulomb term
tot_sic_coul, tot_sic_xc, tot_sic: -0.658672951 0.614201155 -0.0444717956
tot_sic_coul, tot_sic_xc, tot_sic: -0.6586729505352246
0.6142011550821737 -4.4471795453050911E-002
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.0,diis 8 -1.1759163219 -2.58D-13 1.08D-11 3.35D-21 1.6
Total DFT energy = -1.175916321846
One electron energy = -2.500325197923
Coulomb energy = 1.317345901033
Exchange-Corr. energy = -0.708041415496
Nuclear repulsion energy = 0.715104390540
Total DFT energy = -1.175916321855
One electron energy = -2.500325197940
Coulomb energy = 1.317345901070
Exchange-Corr. energy = -0.708041415525
Nuclear repulsion energy = 0.715104390540
Numeric. integr. density = 1.999999946786
Numeric. integr. density = 1.999999947139
Total iterative time = 11.0s
Total iterative time = 1.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000E+00 E=-6.197841E-01 Symmetry=ag
MO Center= 0.0E+00, 0.0E+00, 3.2E-16, r^2= 7.0E-01
Vector 1 Occ=2.000000D+00 E=-6.197841D-01 Symmetry=ag
MO Center= 0.0D+00, 0.0D+00, -1.1D-16, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.317741 2 H s 1 0.317741 1 H s
2 0.277668 1 H s 4 0.277668 2 H s
1 -0.317741 1 H s 3 -0.317741 2 H s
4 -0.277668 2 H s 2 -0.277668 1 H s
Vector 2 Occ=0.000000E+00 E=-1.293659E-01 Symmetry=b1u
MO Center= 0.0E+00, 0.0E+00, 3.3E-16, r^2= 1.7E+00
Vector 2 Occ=0.000000D+00 E=-1.293659D-01 Symmetry=b1u
MO Center= 0.0D+00, 0.0D+00, 2.2D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.543399 1 H s 4 1.543399 2 H s
3 0.193961 2 H s 1 -0.193961 1 H s
2 1.543399 1 H s 4 -1.543399 2 H s
1 0.193961 1 H s 3 -0.193961 2 H s
Vector 3 Occ=0.000000E+00 E= 3.939615E-01 Symmetry=ag
MO Center= 0.0E+00, 0.0E+00, -5.2E-16, r^2= 1.5E+00
Vector 3 Occ=0.000000D+00 E= 3.939615D-01 Symmetry=ag
MO Center= 0.0D+00, 0.0D+00, -5.3D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 -0.804804 1 H s 3 -0.804804 2 H s
4 0.716010 2 H s 2 0.716010 1 H s
3 0.804804 2 H s 1 0.804804 1 H s
4 -0.716010 2 H s 2 -0.716010 1 H s
Vector 4 Occ=0.000000E+00 E= 9.275697E-01 Symmetry=b1u
MO Center= 0.0E+00, 0.0E+00, 1.0E-16, r^2= 1.1E+00
Vector 4 Occ=0.000000D+00 E= 9.275696D-01 Symmetry=b1u
MO Center= 0.0D+00, 0.0D+00, -2.8D-17, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.483313 1 H s 4 1.483313 2 H s
1 1.135934 1 H s 3 -1.135934 2 H s
3 -1.135934 2 H s 1 1.135934 1 H s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.985408360325 0.000000000000 0.000000000000
0.000000000000 0.985408360325 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Multipole analysis of the density
---------------------------------
@ -457,22 +423,7 @@ task dft energy
Parallel integral file used 1 records with 0 large values
------------------------------------------------------------
EAF file 0: "./h2_sicoep.gridpts.0" size=98312 bytes
------------------------------------------------------------
write read awrite aread wait
----- ---- ------ ----- ----
calls: 1 0 0 0 0
data(b): 9.83e+04 0.00e+00 0.00e+00 0.00e+00
time(s): 6.70e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00
rate(mb/s): 1.47e+02 0.00e+00
------------------------------------------------------------
Parallel grid_pts file used 1 records
Task times cpu: 11.1s wall: 11.6s
Task times cpu: 1.6s wall: 2.0s
NWChem Input Module
@ -489,10 +440,11 @@ rate(mb/s): 1.47e+02 0.00e+00
------------------------------
create destroy get put acc scatter gather read&inc
calls: 183 183 8132 538 3891 0 0 0
bytes total: 2.26e+05 2.91e+04 1.37e+05 0.00e+00 0.00e+00 0.00e+00
calls: 225 225 4391 540 2127 0 0 0
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 1.61e+05 3.54e+04 8.39e+04 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 4736 bytes
Max memory consumed for GA by this process: 4992 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@ -502,60 +454,40 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 60 46
maximum number of blocks 24 53
current total bytes 0 0
maximum total bytes 1849876 14488028
maximum total K-bytes 1850 14489
maximum total M-bytes 2 15
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.0" (2000), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
maximum total bytes 1840264 22509744
maximum total K-bytes 1841 22510
maximum total M-bytes 2 23
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
Please use the following citation 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
Anchell, J.; Apra, E.; Bernholdt, D.; Borowski, P.; Bylaska, E.;
Clark, T.; Clerc, D.; Dachsel, H.; de Jong, W.A.; Deegan, M.;
Dupuis, M.; Dyall, K.; Elwood, D.; Fann, G.; Fruchtl, H.;
Glendenning, E.; Gutowski, M.; Harrison, R.; Hess, A.;
Jaffe, J.; Johnson, B.; Ju, J.; Kendall, R.; Kobayashi, R.;
Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.;
Nichols, J.; Nieplocha, J.; Rendall, A.; Rosing, M.;Sandrone, G;
Stave, M.; Straatsma, T.;Taylor, H.; Thomas, G.; van Lenthe, J.;
Windus, T; Wolinski, K.; Wong, A.; Zhang, Z.; "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.0" (1999),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
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,
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
REFERENCES
----------
Where appropriate, please cite the following reference(s)
when publishing results obtained with NWChem:
1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison,
R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols,
H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha,
"Parallel Computational Chemistry Made Easier: The Development of NWChem,"
Int. J. Quantum Chem. Symposium 29, 475-483 (1995).
Total times cpu: 11.4s wall: 11.9s
Total times cpu: 1.6s wall: 2.2s

555
QA/tests/dft_sicperth2o/dft_sicperth2o.out
View file

@ -1,10 +1,44 @@
HP-MPI licensed for ISV application.
All connections between all procs tested: SUCCESS
argument 1 = dft_sicperth2o.nw
0 using localhost hostname
============================== echo of input deck ==============================
echo
title "h2o_sicpert"
start h2o_sicpert
geometry units au
O 0 0 0
H 0 1.430 -1.107
H 0 -1.430 -1.107
end
basis
O library 6-31g*
H library 6-31g*
end
dft
xc slater 1.0 vwn_5 1.0
mult 1
sic perturbative
end
task dft energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 4.0
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
@ -12,78 +46,43 @@
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
Copyright (c) 1994-2010
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 produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
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 = pasta
program = /home/edo/nwchem/bin/LINUX/nwchem
date = Tue Nov 21 18:19:28 2000
hostname = cu0login1
program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem
date = Mon Nov 1 15:14:40 2010
compiled = Tue Nov 21 18:13:10 PST 2000
source = /home/edo/nwchem
nwchem branch = Development
compiled = Thu_Oct_28_07:10:53_2010
source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/
nwchem branch = 6.0
input = dft_sicperth2o.nw
prefix = h2o_sicpert.
data base = ./h2o_sicpert.db
status = startup
nproc = 1
nproc = 1
time left = -1s
@ -91,12 +90,12 @@
Memory information
------------------
heap = 8847354 doubles = 70.8 Mbytes
stack = 2949107 doubles = 23.6 Mbytes
global = 11796484 doubles = 94.4 Mbytes (within heap+stack)
total = 11796461 doubles = 94.4 Mbytes
verify = yes
hardfail = no
heap = 104857601 doubles = 800.0 Mbytes
stack = 104857601 doubles = 800.0 Mbytes
global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack)
total = 419430402 doubles = 3200.0 Mbytes
verify = yes
hardfail = no
Directory information
@ -112,9 +111,9 @@
-------------------
h2o_sicpert
-----------
h2o_sicpert
-----------
C2V symmetry detected
------
auto-z
@ -129,8 +128,8 @@
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 0.00000000 0.00000000 0.22140000
2 H 1.0000 0.00000000 1.43000000 -0.88560000
3 H 1.0000 0.00000000 -1.43000000 -0.88560000
2 H 1.0000 -1.43000000 0.00000000 -0.88560000
3 H 1.0000 1.43000000 0.00000000 -0.88560000
Atomic Mass
-----------
@ -147,6 +146,18 @@
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
@ -160,6 +171,15 @@
2 Stretch 1 3 0.95697
3 Bend 2 1 3 104.51124
XYZ format geometry
-------------------
3
geometry
O 0.00000000 0.00000000 0.11715984
H -0.75672347 0.00000000 -0.46863937
H 0.75672347 0.00000000 -0.46863937
==============================================================================
internuclear distances
------------------------------------------------------------------------------
@ -185,10 +205,6 @@
warning:::::::::::::: from_nwchemrc
NWCHEM_BASIS_LIBRARY set to: </home/edo/nwchem/src/basis/libraryz>
but file does not exist !
using compiled in library
Basis "ao basis" -> "" (cartesian)
-----
O (Oxygen)
@ -236,6 +252,7 @@
H 6-31g* 2 2 2s
NWChem DFT Module
-----------------
@ -243,6 +260,7 @@
h2o_sicpert
Caching 1-el integrals
General Information
-------------------
@ -254,18 +272,18 @@
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 30
AO basis - number of functions: 19
number of shells: 10
Convergence on energy requested: 0.10E-05
Convergence on density requested: 0.10E-04
Convergence on gradient requested: 0.50E-03
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Slater Exchange Functional 1.00 local
VWN V Correlation Functional 1.00 local
Slater Exchange Functional 1.000 local
VWN V Correlation Functional 1.000 local
SIC perturbative approximation
@ -279,7 +297,7 @@
O 0.60 49 5.0 434
H 0.35 45 6.0 434
Grid pruning is: on
Number of quadrature shells: 139
Number of quadrature shells: 94
Spatial weights used: Erf1
Convergence Information
@ -287,11 +305,11 @@
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): 0.50E-01
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(70%) Levelshifting(0.5) DIIS
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
@ -299,14 +317,12 @@
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 0.10E-09
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: 0.10E-09
Spatial weight screening/radius(au): 0.15E+02
Schwarz screening/accCoul: 1.00D-08
Skipping SCF linear dependence check.
Superposition of Atomic Density Guess
-------------------------------------
@ -322,189 +338,228 @@
HOMO = -0.470482
LUMO = 0.114886
Time prior to 1st pass: 0.6
#quartets = 1.540E+03 #integrals = 8.874E+03 #direct = 0.0% #cached =100.0%
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 b1 4 a1 5 b2
6 a1 7 b1 8 b1 9 a1 10 b2
11 a1 12 b1 13 a1 14 a1 15 a2
Time after variat. SCF: 0.2
Time prior to 1st pass: 0.2
#quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0%
Integral file = ./h2o_sicpert.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 7907
Max. records in memory = 2 Max. records in file = ******
No. of bits per label = 8 No. of bits per value = 64
Grid_pts file = ./h2o_sicpert.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 23 Max. records in file = 42170
Max. records in memory = 16 Max. recs in file = 44844720
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 8.42 8420442
Stack Space remaining (MW): 2.95 2948872
Heap Space remaining (MW): 104.53 104528310
Stack Space remaining (MW): 104.86 104857358
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d=70,ls=0.0,diis 1 -75.8064261166 -8.50E+01 4.91E-02 5.71E-01 1.4
d=70,ls=0.0,diis 2 -75.8203558012 -1.39E-02 1.06E-02 1.44E-01 1.8
d= 0,ls=0.0,diis 3 -75.8266414198 -6.29E-03 8.68E-03 8.25E-02 2.3
d= 0,ls=0.0,diis 4 -75.8442892454 -1.76E-02 5.78E-04 4.18E-04 2.9
d= 0,ls=0.0,diis 5 -75.8443299919 -4.07E-05 3.91E-05 1.67E-06 3.4
d= 0,ls=0.0,diis 6 -75.8443302112 -2.19E-07 2.29E-06 2.45E-09 4.0
d= 0,ls=0.0,diis 1 -75.8064260734 -8.50D+01 4.91D-02 5.71D-01 0.3
d= 0,ls=0.0,diis 2 -75.7726972111 3.37D-02 3.07D-02 7.89D-01 0.3
d= 0,ls=0.0,diis 3 -75.8393893649 -6.67D-02 5.49D-03 5.68D-02 0.4
d= 0,ls=0.0,diis 4 -75.8442900188 -4.90D-03 6.31D-04 3.95D-04 0.4
d= 0,ls=0.0,diis 5 -75.8443301483 -4.01D-05 4.80D-05 4.46D-07 0.4
d= 0,ls=0.0,diis 6 -75.8443302110 -6.28D-08 4.82D-06 2.98D-08 0.4
Foster-Boys orbital localization for the SIC approximation
----------------------------------------------------------
iter Max. dipole2 Mean dipole2 Converge
---- ------------ ------------ ---------
1 0.17011405 0.06595702 0.00E+00
2 0.80521936 0.51639710 7.85E-01
3 0.76888080 0.52386367 1.01E-01
4 0.77701000 0.52431363 2.12E-02
5 0.77610114 0.52432970 3.86E-03
6 0.77606903 0.52433051 1.05E-03
7 0.77603727 0.52433055 2.03E-04
8 0.77603312 0.52433055 4.36E-05
9 0.77603222 0.52433055 9.12E-06
10 0.77603209 0.52433055 2.04E-06
11 0.77603207 0.52433055 4.74E-07
12 0.77603207 0.52433055 1.15E-07
13 0.77603207 0.52433055 2.89E-08
14 0.77603207 0.52433055 6.45E-09
1 0.17011403 0.06595715 0.00D+00
2 0.80522128 0.51639801 7.85D-01
3 0.76888279 0.52386459 1.01D-01
4 0.77701197 0.52431454 2.12D-02
5 0.77610311 0.52433061 3.86D-03
6 0.77607100 0.52433143 1.05D-03
7 0.77603924 0.52433146 2.03D-04
8 0.77603509 0.52433146 4.36D-05
9 0.77603419 0.52433146 9.12D-06
10 0.77603407 0.52433146 2.04D-06
11 0.77603405 0.52433146 4.74D-07
12 0.77603404 0.52433146 1.15D-07
13 0.77603404 0.52433146 2.89D-08
14 0.77603404 0.52433146 6.45D-09
5 1( 0.68) 2( 0.33) 3(-0.01)
4 1( 1.02) 2(-0.01) 3(-0.01)
3 1( 0.68) 3( 0.33) 2(-0.01)
2 1( 1.02) 2(-0.01) 3(-0.01)
5 1( 0.68) 3( 0.33) 2(-0.01)
4 1( 1.02) 3(-0.01) 2(-0.01)
3 1( 0.68) 2( 0.33) 3(-0.01)
2 1( 1.02) 3(-0.01) 2(-0.01)
1 1( 1.00)
WARNING: error on integrated density = 0.73D+00
greater than required accuracy of 0.10D-05
WARNING: error on integrated density = 0.64D+00
greater than required accuracy of 0.10D-05
WARNING: error on integrated density = 0.73D+00
greater than required accuracy of 0.10D-05
WARNING: error on integrated density = 0.64D+00
greater than required accuracy of 0.10D-05
Total DFT energy = -76.619647724665
One electron energy = -123.070779521990
Coulomb energy = 46.799681349309
Exchange-Corr. energy = -9.545747992181
Nuclear repulsion energy = 9.197198440198
Total DFT energy = -76.619647546251
One electron energy = -123.070443599925
Coulomb energy = 46.799304611346
Exchange-Corr. energy = -9.545706997870
Nuclear repulsion energy = 9.197198440198
Numeric. integr. density = 10.000001224951
Numeric. integr. density = 10.000001227661
Total iterative time = 8.3s
Total iterative time = 0.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000E+00 E=-9.033293E-01
MO Center= -2.7E-01, 2.8E-10, 2.7E-01, r^2= 4.8E-01
Vector 1 Occ=2.000000D+00 E=-1.859871D+01 Symmetry=a1
MO Center= -1.7D-11, -2.0D-11, 1.2D-01, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.452319 1 O px 6 -0.413832 1 O s
7 0.361508 1 O px 5 -0.281295 1 O pz
2 -0.276420 1 O s 9 -0.203685 1 O pz
1 1.006198 1 O s
Vector 3 Occ=2.000000E+00 E=-4.677000E-01
MO Center= 1.2E-09, -4.1E-01, -2.2E-01, r^2= 4.8E-01
Vector 2 Occ=2.000000D+00 E=-9.033272D-01 Symmetry=a1
MO Center= 6.3D-10, 2.7D-01, 2.7D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -0.370083 1 O py 18 0.298811 3 H s
5 -0.288546 1 O pz 2 0.211431 1 O s
8 -0.188840 1 O py 9 -0.178157 1 O pz
4 -0.452319 1 O py 6 -0.413833 1 O s
8 -0.361509 1 O py 5 -0.281295 1 O pz
2 -0.276419 1 O s 9 -0.203685 1 O pz
Vector 4 Occ=2.000000E+00 E=-3.107472E-01
MO Center= 2.7E-01, 3.8E-10, 2.7E-01, r^2= 4.8E-01
Vector 3 Occ=2.000000D+00 E=-4.676981D-01 Symmetry=b1
MO Center= -4.1D-01, -5.7D-10, -2.2D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.452319 1 O px 6 0.413832 1 O s
7 0.361508 1 O px 5 0.281295 1 O pz
2 0.276420 1 O s 9 0.203685 1 O pz
3 -0.370082 1 O px 16 0.298811 2 H s
5 -0.288545 1 O pz 2 0.211431 1 O s
7 -0.188840 1 O px 9 -0.178157 1 O pz
Vector 5 Occ=2.000000E+00 E=-2.310760E-01
MO Center= 1.1E-09, 4.1E-01, -2.2E-01, r^2= 4.8E-01
Vector 4 Occ=2.000000D+00 E=-3.107451D-01 Symmetry=a1
MO Center= 1.9D-10, -2.7D-01, 2.7D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 -0.370083 1 O py 16 -0.298811 2 H s
5 0.288546 1 O pz 2 -0.211431 1 O s
8 -0.188840 1 O py 9 0.178157 1 O pz
4 0.452319 1 O py 6 -0.413833 1 O s
8 0.361509 1 O py 5 -0.281295 1 O pz
2 -0.276419 1 O s 9 -0.203685 1 O pz
Vector 6 Occ=0.000000E+00 E= 4.307171E-02
MO Center= -4.8E-11, 1.6E-08, -6.1E-01, r^2= 2.4E+00
Vector 5 Occ=2.000000D+00 E=-2.310741D-01 Symmetry=b2
MO Center= 4.1D-01, -1.2D-09, -2.2D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.225276 1 O s 17 -0.958356 2 H s
19 -0.958356 3 H s 9 -0.450994 1 O pz
5 -0.290188 1 O pz
3 -0.370082 1 O px 18 -0.298811 3 H s
5 0.288545 1 O pz 2 -0.211431 1 O s
7 -0.188840 1 O px 9 0.178157 1 O pz
Vector 7 Occ=0.000000E+00 E= 1.268034E-01
MO Center= -1.4E-12, -1.7E-08, -5.5E-01, r^2= 2.4E+00
Vector 6 Occ=0.000000D+00 E= 4.307299D-02 Symmetry=a1
MO Center= -5.6D-17, 3.3D-18, -6.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.267590 3 H s 17 -1.267590 2 H s
8 0.737671 1 O py 4 0.434737 1 O py
6 -1.225275 1 O s 17 0.958356 2 H s
19 0.958356 3 H s 9 0.450994 1 O pz
5 0.290188 1 O pz
Vector 8 Occ=0.000000E+00 E= 7.441806E-01
MO Center= -8.4E-13, 6.5E-09, -1.3E-01, r^2= 1.6E+00
Vector 7 Occ=0.000000D+00 E= 1.268050D-01 Symmetry=b1
MO Center= -1.1D-16, 2.9D-20, -5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.836553 2 H s 18 -0.836553 3 H s
17 -0.637351 2 H s 19 0.637351 3 H s
8 -0.461448 1 O py 14 -0.354794 1 O dyz
4 -0.153146 1 O py
17 -1.267590 2 H s 19 1.267590 3 H s
7 -0.737671 1 O px 3 -0.434737 1 O px
Vector 9 Occ=0.000000E+00 E= 8.119752E-01
MO Center= 2.9E-10, -5.2E-09, 1.9E-01, r^2= 1.2E+00
Vector 8 Occ=0.000000D+00 E= 7.441819D-01 Symmetry=b1
MO Center= 8.0D-16, 3.7D-17, -1.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.873247 1 O pz 9 -0.703789 1 O pz
18 0.468273 3 H s 16 0.468273 2 H s
19 -0.395470 3 H s 17 -0.395470 2 H s
6 -0.303485 1 O s 13 0.191802 1 O dyy
2 0.154852 1 O s
18 -0.836553 3 H s 16 0.836553 2 H s
19 0.637350 3 H s 17 -0.637350 2 H s
7 0.461450 1 O px 12 0.354794 1 O dxz
3 0.153145 1 O px
Vector 10 Occ=0.000000E+00 E= 8.285020E-01
MO Center= -4.6E-10, 2.2E-11, 1.1E-01, r^2= 1.1E+00
Vector 9 Occ=0.000000D+00 E= 8.119768D-01 Symmetry=a1
MO Center= -6.5D-16, -2.5D-16, 1.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 -1.036005 1 O px 3 0.962706 1 O px
5 -0.873247 1 O pz 9 0.703785 1 O pz
16 -0.468276 2 H s 18 -0.468276 3 H s
17 0.395472 2 H s 19 0.395472 3 H s
6 0.303482 1 O s 10 -0.191802 1 O dxx
2 -0.154850 1 O s
Vector 11 Occ=0.000000E+00 E= 8.536412E-01
MO Center= 9.2E-11, 1.1E-09, -9.5E-02, r^2= 1.6E+00
Vector 10 Occ=0.000000D+00 E= 8.285036D-01 Symmetry=b2
MO Center= -3.9D-17, -5.8D-17, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -1.203930 1 O s 2 0.773779 1 O s
18 -0.716499 3 H s 16 -0.716499 2 H s
9 -0.658424 1 O pz 17 0.527309 2 H s
19 0.527309 3 H s 10 0.334912 1 O dxx
5 0.265480 1 O pz 15 0.238901 1 O dzz
8 1.036005 1 O py 4 -0.962707 1 O py
Vector 12 Occ=0.000000E+00 E= 9.992147E-01
MO Center= 1.3E-11, -8.0E-10, 7.5E-02, r^2= 1.6E+00
Vector 11 Occ=0.000000D+00 E= 8.536425D-01 Symmetry=a1
MO Center= -7.5D-16, 3.0D-16, -9.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.654835 1 O py 17 0.986284 2 H s
19 -0.986284 3 H s 4 0.982196 1 O py
6 1.203930 1 O s 2 -0.773779 1 O s
16 0.716498 2 H s 18 0.716498 3 H s
9 0.658427 1 O pz 17 -0.527307 2 H s
19 -0.527307 3 H s 13 -0.334912 1 O dyy
5 -0.265484 1 O pz 15 -0.238902 1 O dzz
Vector 13 Occ=0.000000E+00 E= 1.136703E+00
MO Center= 1.2E-10, -2.1E-09, -3.6E-01, r^2= 1.5E+00
Vector 12 Occ=0.000000D+00 E= 9.992165D-01 Symmetry=b1
MO Center= 1.9D-15, -3.1D-17, 7.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -3.688574 1 O s 2 1.498678 1 O s
9 1.063689 1 O pz 19 0.813591 3 H s
17 0.813591 2 H s 13 0.662793 1 O dyy
15 0.387511 1 O dzz 5 -0.363887 1 O pz
16 0.330566 2 H s 18 0.330566 3 H s
7 -1.654834 1 O px 19 0.986284 3 H s
17 -0.986284 2 H s 3 0.982196 1 O px
Vector 14 Occ=0.000000E+00 E= 1.658911E+00
MO Center= 8.0E-12, -8.5E-11, 1.7E-01, r^2= 6.2E-01
Vector 13 Occ=0.000000D+00 E= 1.136704D+00 Symmetry=a1
MO Center= -1.9D-15, 7.6D-17, -3.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.010085 1 O dzz 13 -0.579930 1 O dyy
10 -0.358379 1 O dxx 6 -0.280322 1 O s
9 0.155855 1 O pz
6 3.688575 1 O s 2 -1.498679 1 O s
9 -1.063689 1 O pz 17 -0.813591 2 H s
19 -0.813591 3 H s 10 -0.662793 1 O dxx
15 -0.387511 1 O dzz 5 0.363887 1 O pz
18 -0.330566 3 H s 16 -0.330566 2 H s
Vector 15 Occ=0.000000E+00 E= 1.673459E+00
MO Center= -1.1E-11, -2.4E-10, 1.2E-01, r^2= 6.1E-01
Vector 14 Occ=0.000000D+00 E= 1.658913D+00 Symmetry=a1
MO Center= -5.4D-17, 1.3D-16, 1.7D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.732051 1 O dxy
15 -1.010085 1 O dzz 10 0.579930 1 O dxx
13 0.358379 1 O dyy 6 0.280321 1 O s
9 -0.155854 1 O pz
Vector 15 Occ=0.000000D+00 E= 1.673461D+00 Symmetry=a2
MO Center= 3.5D-16, -3.9D-18, 1.2D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 -1.732051 1 O dxy
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.09751021
moments of inertia (a.u.)
------------------
2.193637940261 0.000000000000 0.000000000000
0.000000000000 6.315440625261 0.000000000000
0.000000000000 0.000000000000 4.121802685000
Multipole analysis of the density
---------------------------------
@ -515,35 +570,20 @@
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 -0.836394 -0.418197 -0.418197 0.000000
1 0 0 1 -0.836391 -0.418195 -0.418195 0.000000
2 2 0 0 -5.383471 -2.691736 -2.691736 0.000000
2 2 0 0 -3.178118 -3.633959 -3.633959 4.089800
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 -3.178106 -3.633953 -3.633953 4.089800
2 0 2 0 -5.383478 -2.691739 -2.691739 0.000000
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -4.494251 -3.227485 -3.227485 1.960718
2 0 0 2 -4.494260 -3.227489 -3.227489 1.960718
Parallel integral file used 1 records with 0 large values
------------------------------------------------------------
EAF file 0: "./h2o_sicpert.gridpts.0" size=1179744 bytes
------------------------------------------------------------
write read awrite aread wait
----- ---- ------ ----- ----
calls: 12 0 0 0 0
data(b): 1.18e+06 0.00e+00 0.00e+00 0.00e+00
time(s): 7.94e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00
rate(mb/s): 1.49e+02 0.00e+00
------------------------------------------------------------
Parallel grid_pts file used 12 records
Task times cpu: 8.7s wall: 9.3s
Task times cpu: 0.5s wall: 1.1s
NWChem Input Module
@ -560,10 +600,11 @@ rate(mb/s): 1.49e+02 0.00e+00
------------------------------
create destroy get put acc scatter gather read&inc
calls: 95 95 1.01e+04 3367 1.41e+04 0 0 0
bytes total: 3.74e+06 5.37e+05 4.67e+06 0.00e+00 0.00e+00 0.00e+00
calls: 170 170 6961 3238 3558 0 0 0
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 2.58e+06 7.50e+05 1.58e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 106856 bytes
Max memory consumed for GA by this process: 112632 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@ -573,60 +614,40 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 57 41
maximum number of blocks 24 51
current total bytes 0 0
maximum total bytes 3432572 14488668
maximum total K-bytes 3433 14489
maximum total M-bytes 4 15
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.0" (2000), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
maximum total bytes 2634192 22510536
maximum total K-bytes 2635 22511
maximum total M-bytes 3 23
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
Please use the following citation 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
Anchell, J.; Apra, E.; Bernholdt, D.; Borowski, P.; Bylaska, E.;
Clark, T.; Clerc, D.; Dachsel, H.; de Jong, W.A.; Deegan, M.;
Dupuis, M.; Dyall, K.; Elwood, D.; Fann, G.; Fruchtl, H.;
Glendenning, E.; Gutowski, M.; Harrison, R.; Hess, A.;
Jaffe, J.; Johnson, B.; Ju, J.; Kendall, R.; Kobayashi, R.;
Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.;
Nichols, J.; Nieplocha, J.; Rendall, A.; Rosing, M.;Sandrone, G;
Stave, M.; Straatsma, T.;Taylor, H.; Thomas, G.; van Lenthe, J.;
Windus, T; Wolinski, K.; Wong, A.; Zhang, Z.; "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.0" (1999),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
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,
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
REFERENCES
----------
Where appropriate, please cite the following reference(s)
when publishing results obtained with NWChem:
1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison,
R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols,
H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha,
"Parallel Computational Chemistry Made Easier: The Development of NWChem,"
Int. J. Quantum Chem. Symposium 29, 475-483 (1995).
Total times cpu: 9.0s wall: 9.6s
Total times cpu: 0.5s wall: 1.4s

481
QA/tests/qmmm_esp0/qmmm_esp0.out
View file

@ -1,3 +1,5 @@
HP-MPI licensed for ISV application.
All connections between all procs tested: SUCCESS
argument 1 = qmmm_esp0.nw
@ -46,7 +48,7 @@ task qmmm esp
Northwest Computational Chemistry Package (NWChem) 4.7
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
@ -54,79 +56,43 @@ task qmmm esp
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998,
1999, 2000, 2001, 2002, 2003, 2004
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
Copyright (c) 1994-2010
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 produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
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 = colibry
program = /home/marat/codes/nwchem/bin/LINUX/nwchem
date = Thu Apr 6 16:37:28 2006
hostname = cu0login1
program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem
date = Mon Nov 1 15:20:50 2010
compiled = Sun Mar 12 23:20:18 PST 2006
source = /home/marat/codes/nwchem
nwchem branch = Development
compiled = Thu_Oct_28_07:10:53_2010
source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/
nwchem branch = 6.0
input = qmmm_esp0.nw
prefix = lys.
data base = ./lys.db
status = startup
nproc = 2
nproc = 1
time left = -1s
@ -134,12 +100,12 @@ task qmmm esp
Memory information
------------------
heap = 26214401 doubles = 200.0 Mbytes
stack = 26214401 doubles = 200.0 Mbytes
global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
total = 104857602 doubles = 800.0 Mbytes
verify = yes
hardfail = no
heap = 26214401 doubles = 200.0 Mbytes
stack = 26214401 doubles = 200.0 Mbytes
global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
total = 104857602 doubles = 800.0 Mbytes
verify = yes
hardfail = no
Directory information
@ -157,9 +123,6 @@ task qmmm esp
QM/MM of Lys monomer
--------------------
library name resolved from: .nwchemrc
library file name is: </home/marat/codes/nwchem/src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
O (Oxygen)
@ -294,7 +257,7 @@ task qmmm esp
--------------------------
operation task:operation energy
reference energy qmmm:uqmatm 0.000000 <--- Warning zero value is not advisable !!!
bqzone radius qmmm:bqzone 1.800000
bqzone radius qmmm:bqzone 18.000000
excluded bq's qmmm:bq_exclude none
link atom type qmmm:linkatm hydrogens
optimization method qmmm:optimization bfgs
@ -303,13 +266,14 @@ task qmmm esp
------------------------------------------------------
Force field is amber
number of quantum atoms 4
Total number of Bq charges 20
Number of solute Bq charges 20
Number of solvent Bq charges 0
Total Bq charge: 1.3618
Total number of active Bq charges 20
number of quantum atoms 4
Total number of Bq charges 20
Number of solute Bq charges 20
Number of solvent Bq charges 0
Total Bq charge: 1.361800000000000
Total number of active Bq charges 20
frozen_density,esp F F
NWChem DFT Module
-----------------
@ -333,9 +297,9 @@ task qmmm esp
Maximum number of iterations: 100
AO basis - number of functions: 23
number of shells: 14
Convergence on energy requested: 1.00E-06
Convergence on density requested: 1.00E-05
Convergence on gradient requested: 5.00E-04
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
@ -361,7 +325,7 @@ task qmmm esp
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): 1.00E-02
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.
@ -373,20 +337,21 @@ task qmmm esp
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00E-10
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: 1.00E-08
Spatial weight screening/radius(au): 1.58E+01
Schwarz screening/accCoul: 1.00D-08
Bq nuclear interaction energy is 1.63637425
Nuclear repulsion energy = 14.93765463616649
Bq nuclear interaction energy = 1.636374247227050
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -56.28666840
Bq nuclear interaction energy is 1.63637425
Nuclear repulsion energy = 14.93765463616649
Bq nuclear interaction energy = 1.636374247227050
Renormalizing density from 11.00 to 10
@ -399,105 +364,116 @@ task qmmm esp
HOMO = -1.226353
LUMO = -0.447751
Bq nuclear interaction energy is 1.63637425
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Nuclear repulsion energy = 14.93765463616649
Bq nuclear interaction energy = 1.636374247227050
Time after variat. SCF: 0.2
Time prior to 1st pass: 0.2
#quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0%
#quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0%
Integral file = ./lys.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 68087
Max. records in memory = 3 Max. records in file = ******
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Bq nuclear interaction energy is 1.63637425
Nuclear repulsion energy = 14.93765463616649
Bq nuclear interaction energy = 1.636374247227050
Grid_pts file = ./lys.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 19 Max. recs in file = 363109
Max. records in memory = 37 Max. recs in file = 44834395
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.00 21
Stack Space remaining (MW): 26.21 26209366
Heap Space remaining (MW): 0.00 2
Stack Space remaining (MW): 26.21 26207392
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -56.0228140404 -7.26E+01 6.74E-02 2.65E+00 1.1
Bq nuclear interaction energy is 1.63637425
d= 0,ls=0.0,diis 2 -55.5808181602 4.42E-01 5.16E-02 5.37E+00 1.3
Bq nuclear interaction energy is 1.63637425
d= 0,ls=0.0,diis 3 -56.2294244862 -6.49E-01 5.99E-03 1.12E-01 1.6
Bq nuclear interaction energy is 1.63637425
d= 0,ls=0.0,diis 4 -56.2416456467 -1.22E-02 5.86E-04 5.06E-04 1.9
Bq nuclear interaction energy is 1.63637425
d= 0,ls=0.0,diis 5 -56.2417066105 -6.10E-05 1.89E-05 3.29E-07 2.1
Bq nuclear interaction energy is 1.63637425
d= 0,ls=0.0,diis 6 -56.2417066487 -3.82E-08 3.53E-06 9.37E-09 2.4
Bq nuclear interaction energy is 1.63637425
d= 0,ls=0.0,diis 1 -56.0228140544 -7.26D+01 6.74D-02 2.65D+00 0.7
Nuclear repulsion energy = 14.93765463616649
Bq nuclear interaction energy = 1.636374247227050
d= 0,ls=0.0,diis 2 -55.5808184013 4.42D-01 5.16D-02 5.37D+00 0.9
Nuclear repulsion energy = 14.93765463616649
Bq nuclear interaction energy = 1.636374247227050
d= 0,ls=0.0,diis 3 -56.2294244893 -6.49D-01 5.99D-03 1.12D-01 1.1
Nuclear repulsion energy = 14.93765463616649
Bq nuclear interaction energy = 1.636374247227050
d= 0,ls=0.0,diis 4 -56.2416456468 -1.22D-02 5.86D-04 5.06D-04 1.3
Nuclear repulsion energy = 14.93765463616649
Bq nuclear interaction energy = 1.636374247227050
d= 0,ls=0.0,diis 5 -56.2417066105 -6.10D-05 1.89D-05 3.29D-07 1.5
Nuclear repulsion energy = 14.93765463616649
Bq nuclear interaction energy = 1.636374247227050
d= 0,ls=0.0,diis 6 -56.2417066487 -3.82D-08 3.53D-06 9.37D-09 1.6
Nuclear repulsion energy = 14.93765463616649
Bq nuclear interaction energy = 1.636374247227050
Total DFT energy = -56.241706648691
One electron energy = -103.936494934499
Coulomb energy = 38.590966073712
Exchange-Corr. energy = -7.470206671297
Total DFT energy = -56.241706648689
One electron energy = -103.936494934256
Coulomb energy = 38.590966073439
Exchange-Corr. energy = -7.470206671266
Nuclear repulsion energy = 16.574028883394
Numeric. integr. density = 10.000000502711
Numeric. integr. density = 10.000000502582
Total iterative time = 2.3s
Total iterative time = 1.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 2 Occ=2.000000E+00 E=-1.257543E+00
MO Center= -1.3E-01, 3.1E+00, 1.7E+00, r^2= 7.3E-01
Vector 1 Occ=2.000000D+00 E=-1.439895D+01
MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -0.494849 1 N s 2 -0.429234 1 N s
1 0.208463 1 N s
1 0.989983 1 N s
Vector 3 Occ=2.000000E+00 E=-8.965143E-01
MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.7E-01
Vector 2 Occ=2.000000D+00 E=-1.257543D+00
MO Center= -1.3D-01, 3.1D+00, 1.7D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.494849 1 N s 2 0.429234 1 N s
1 -0.208463 1 N s
Vector 3 Occ=2.000000D+00 E=-8.965143D-01
MO Center= -1.0D-01, 3.1D+00, 1.6D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.386322 1 N pz 4 0.285469 1 N py
22 -0.270072 5 H s 9 0.218606 1 N pz
3 -0.185688 1 N px 8 0.157604 1 N py
Vector 4 Occ=2.000000E+00 E=-8.700419E-01
MO Center= -3.2E-01, 3.1E+00, 1.9E+00, r^2= 9.9E-01
Vector 4 Occ=2.000000D+00 E=-8.700419D-01
MO Center= -3.2D-01, 3.1D+00, 1.9D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.332190 1 N pz 3 0.308457 1 N px
4 -0.249411 1 N py 9 0.216792 1 N pz
16 0.214482 2 H s 20 -0.209815 4 H s
7 0.201209 1 N px 8 -0.162595 1 N py
5 -0.332190 1 N pz 3 -0.308457 1 N px
4 0.249411 1 N py 9 -0.216792 1 N pz
16 -0.214482 2 H s 20 0.209815 4 H s
7 -0.201209 1 N px 8 0.162595 1 N py
Vector 5 Occ=2.000000E+00 E=-8.690151E-01
MO Center= -6.7E-02, 3.4E+00, 1.8E+00, r^2= 9.8E-01
Vector 5 Occ=2.000000D+00 E=-8.690151D-01
MO Center= -6.7D-02, 3.4D+00, 1.8D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.371366 1 N px 4 0.352677 1 N py
18 0.246963 3 H s 7 0.244636 1 N px
8 0.231936 1 N py
3 -0.371366 1 N px 4 -0.352677 1 N py
18 -0.246963 3 H s 7 -0.244636 1 N px
8 -0.231936 1 N py
Vector 6 Occ=0.000000E+00 E=-4.103102E-01
MO Center= -1.3E-01, 3.1E+00, 1.6E+00, r^2= 3.0E+00
Vector 6 Occ=0.000000D+00 E=-4.103102D-01
MO Center= -1.3D-01, 3.1D+00, 1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -1.448048 1 N s 23 0.850738 5 H s
17 0.561855 2 H s 21 0.553575 4 H s
19 0.488419 3 H s 2 -0.312762 1 N s
Vector 7 Occ=0.000000E+00 E=-3.394099E-01
MO Center= -3.1E-01, 2.8E+00, 2.3E+00, r^2= 2.3E+00
Vector 7 Occ=0.000000D+00 E=-3.394099D-01
MO Center= -3.1D-01, 2.8D+00, 2.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.153505 2 H s 9 -0.701964 1 N pz
@ -506,28 +482,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0
7 -0.246538 1 N px 8 0.202367 1 N py
3 -0.163279 1 N px 20 -0.160901 4 H s
Vector 8 Occ=0.000000E+00 E=-3.388993E-01
MO Center= -4.1E-01, 3.0E+00, 1.2E+00, r^2= 2.4E+00
Vector 8 Occ=0.000000D+00 E=-3.388993D-01
MO Center= -4.1D-01, 3.0D+00, 1.2D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -1.294058 5 H s 21 0.937252 4 H s
7 0.562965 1 N px 8 -0.467373 1 N py
9 -0.410961 1 N pz 3 0.337344 1 N px
4 -0.249366 1 N py 20 0.213910 4 H s
5 -0.210404 1 N pz 22 -0.171469 5 H s
23 1.294058 5 H s 21 -0.937252 4 H s
7 -0.562965 1 N px 8 0.467373 1 N py
9 0.410961 1 N pz 3 -0.337344 1 N px
4 0.249366 1 N py 20 -0.213910 4 H s
5 0.210404 1 N pz 22 0.171469 5 H s
Vector 9 Occ=0.000000E+00 E=-3.348262E-01
MO Center= 2.5E-01, 3.9E+00, 1.8E+00, r^2= 2.0E+00
Vector 9 Occ=0.000000D+00 E=-3.348262D-01
MO Center= 2.5D-01, 3.9D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.234002 3 H s 8 -0.604542 1 N py
7 -0.455818 1 N px 21 -0.430597 4 H s
4 -0.372501 1 N py 17 -0.368461 2 H s
23 -0.361093 5 H s 18 0.297874 3 H s
3 -0.295891 1 N px
19 -1.234002 3 H s 8 0.604542 1 N py
7 0.455818 1 N px 21 0.430597 4 H s
4 0.372501 1 N py 17 0.368461 2 H s
23 0.361093 5 H s 18 -0.297874 3 H s
3 0.295891 1 N px
Vector 10 Occ=0.000000E+00 E= 1.777373E-01
MO Center= -2.0E-01, 3.3E+00, 1.8E+00, r^2= 1.7E+00
Vector 10 Occ=0.000000D+00 E= 1.777373D-01
MO Center= -2.0D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.920389 1 N pz 22 0.778194 5 H s
@ -536,37 +512,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0
14 0.255780 1 N dyz 16 -0.228209 2 H s
20 -0.219455 4 H s 6 -0.197164 1 N s
Vector 11 Occ=0.000000E+00 E= 2.000476E-01
MO Center= -1.7E-01, 3.1E+00, 1.7E+00, r^2= 1.7E+00
Vector 11 Occ=0.000000D+00 E= 2.000476D-01
MO Center= -1.7D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.039331 1 N px 18 -0.613106 3 H s
8 0.610371 1 N py 3 -0.538565 1 N px
20 0.494393 4 H s 4 -0.316618 1 N py
11 -0.271184 1 N dxy
7 -1.039331 1 N px 18 0.613106 3 H s
8 -0.610371 1 N py 3 0.538565 1 N px
20 -0.494393 4 H s 4 0.316618 1 N py
11 0.271184 1 N dxy
Vector 12 Occ=0.000000E+00 E= 2.004967E-01
MO Center= -1.1E-01, 3.2E+00, 1.7E+00, r^2= 1.7E+00
Vector 12 Occ=0.000000D+00 E= 2.004967D-01
MO Center= -1.1D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -0.798554 1 N py 9 0.784416 1 N pz
16 -0.644451 2 H s 20 0.434655 4 H s
7 0.420984 1 N px 4 0.412354 1 N py
5 -0.405442 1 N pz 3 -0.216520 1 N px
18 0.210016 3 H s 14 0.170007 1 N dyz
8 0.798554 1 N py 9 -0.784416 1 N pz
16 0.644451 2 H s 20 -0.434655 4 H s
7 -0.420984 1 N px 4 -0.412354 1 N py
5 0.405442 1 N pz 3 0.216520 1 N px
18 -0.210016 3 H s 14 -0.170007 1 N dyz
Vector 13 Occ=0.000000E+00 E= 3.255070E-01
MO Center= -4.2E-01, 3.2E+00, 2.1E+00, r^2= 2.5E+00
Vector 13 Occ=0.000000D+00 E= 3.255070D-01
MO Center= -4.2D-01, 3.2D+00, 2.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.142979 1 N s 17 -0.985543 2 H s
21 -0.893603 4 H s 16 0.678260 2 H s
20 0.640657 4 H s 2 -0.586465 1 N s
9 0.562934 1 N pz 19 -0.495927 3 H s
18 0.483303 3 H s 7 -0.379044 1 N px
6 -1.142979 1 N s 17 0.985543 2 H s
21 0.893603 4 H s 16 -0.678260 2 H s
20 -0.640657 4 H s 2 0.586465 1 N s
9 -0.562934 1 N pz 19 0.495927 3 H s
18 -0.483303 3 H s 7 0.379044 1 N px
Vector 14 Occ=0.000000E+00 E= 3.337376E-01
MO Center= -6.3E-01, 3.1E+00, 2.1E+00, r^2= 2.5E+00
Vector 14 Occ=0.000000D+00 E= 3.337376D-01
MO Center= -6.3D-01, 3.1D+00, 2.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 -1.334509 4 H s 17 1.309701 2 H s
@ -575,8 +551,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0
16 -0.536902 2 H s 5 0.491223 1 N pz
3 0.464080 1 N px 4 -0.382844 1 N py
Vector 15 Occ=0.000000E+00 E= 3.382008E-01
MO Center= 2.4E-01, 3.9E+00, 1.8E+00, r^2= 2.2E+00
Vector 15 Occ=0.000000D+00 E= 3.382008D-01
MO Center= 2.4D-01, 3.9D+00, 1.8D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -1.663565 3 H s 8 0.897861 1 N py
@ -585,27 +561,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0
4 -0.541368 1 N py 3 -0.525298 1 N px
20 -0.218570 4 H s 6 0.196220 1 N s
Vector 16 Occ=0.000000E+00 E= 3.546925E-01
MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.5E+00
Vector 16 Occ=0.000000D+00 E= 3.546925D-01
MO Center= 1.3D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -1.720430 5 H s 9 -0.891160 1 N pz
6 0.850750 1 N s 22 0.833116 5 H s
8 -0.675094 1 N py 5 0.592305 1 N pz
4 0.450243 1 N py 7 0.425041 1 N px
2 -0.416824 1 N s 3 -0.281194 1 N px
23 1.720430 5 H s 9 0.891160 1 N pz
6 -0.850750 1 N s 22 -0.833116 5 H s
8 0.675094 1 N py 5 -0.592305 1 N pz
4 -0.450243 1 N py 7 -0.425041 1 N px
2 0.416824 1 N s 3 0.281194 1 N px
Vector 17 Occ=0.000000E+00 E= 7.526684E-01
MO Center= -1.6E-01, 3.2E+00, 1.8E+00, r^2= 2.0E+00
Vector 17 Occ=0.000000D+00 E= 7.526684D-01
MO Center= -1.6D-01, 3.2D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -4.136446 1 N s 2 1.665866 1 N s
23 0.668349 5 H s 19 0.527880 3 H s
21 0.519851 4 H s 17 0.518787 2 H s
16 0.423402 2 H s 20 0.423337 4 H s
18 0.421949 3 H s 22 0.401443 5 H s
6 4.136446 1 N s 2 -1.665866 1 N s
23 -0.668349 5 H s 19 -0.527880 3 H s
21 -0.519851 4 H s 17 -0.518787 2 H s
16 -0.423402 2 H s 20 -0.423337 4 H s
18 -0.421949 3 H s 22 -0.401443 5 H s
Bq nuclear interaction energy is 1.63637425
Nuclear repulsion energy = 14.93765463616649
Bq nuclear interaction energy = 1.636374247227050
center of mass
--------------
@ -636,9 +613,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0
2 0 0 2 8.800593 -58.950714 -58.950714 126.702020
Parallel integral file used 2 records with 0 large values
Parallel integral file used 1 records with 0 large values
Bq nuclear interaction energy is 1.63637425
Bq nuclear interaction energy = 1.636374247227050
------------------------------------------------------------------------
QM/MM Energy
------------------------------------------------------------------------
@ -652,7 +629,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
------------------------------------------------------------------------
Task times cpu: 2.4s wall: 4.2s
Task times cpu: 1.6s wall: 2.5s
NWChem Input Module
@ -668,7 +645,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
--------------------------
operation task:operation energy
reference energy qmmm:uqmatm 0.000000 <--- Warning zero value is not advisable !!!
bqzone radius qmmm:bqzone 1.800000
bqzone radius qmmm:bqzone 18.000000
excluded bq's qmmm:bq_exclude none
link atom type qmmm:linkatm hydrogens
optimization method qmmm:optimization bfgs
@ -677,12 +654,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0
------------------------------------------------------
Force field is amber
number of quantum atoms 4
Total number of Bq charges 20
Number of solute Bq charges 20
Number of solvent Bq charges 0
Total Bq charge: 1.3618
number of quantum atoms 4
Total number of Bq charges 20
Number of solute Bq charges 20
Number of solvent Bq charges 0
Total Bq charge: 1.361800000000000
NWChem Electrostatic Potential Fit Module
@ -711,20 +687,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0
Recovering from shell 0
04/06/06 16:37:33 er shell 1 of 14
04/06/06 16:37:33 er shell 2 of 14
04/06/06 16:37:33 er shell 3 of 14
04/06/06 16:37:33 er shell 4 of 14
04/06/06 16:37:33 er shell 5 of 14
04/06/06 16:37:33 er shell 6 of 14
04/06/06 16:37:33 er shell 7 of 14
04/06/06 16:37:33 er shell 8 of 14
04/06/06 16:37:33 er shell 9 of 14
04/06/06 16:37:33 er shell 10 of 14
04/06/06 16:37:33 er shell 11 of 14
04/06/06 16:37:33 er shell 12 of 14
04/06/06 16:37:33 er shell 13 of 14
04/06/06 16:37:33 er shell 14 of 14
11/01/10 15:20:53 er shell 1 of 14
11/01/10 15:20:53 er shell 2 of 14
11/01/10 15:20:53 er shell 3 of 14
11/01/10 15:20:53 er shell 4 of 14
11/01/10 15:20:53 er shell 5 of 14
11/01/10 15:20:53 er shell 6 of 14
11/01/10 15:20:53 er shell 7 of 14
11/01/10 15:20:53 er shell 8 of 14
11/01/10 15:20:53 er shell 9 of 14
11/01/10 15:20:53 er shell 10 of 14
11/01/10 15:20:53 er shell 11 of 14
11/01/10 15:20:53 er shell 12 of 14
11/01/10 15:20:53 er shell 13 of 14
11/01/10 15:20:53 er shell 14 of 14
Recovery file deleted
@ -753,7 +729,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
RMS deviation % 0.422562
Task times cpu: 0.6s wall: 0.6s
Task times cpu: 0.5s wall: 0.7s
NWChem Input Module
@ -770,11 +746,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 124 124 5770 1535 3640 0 0 0
calls: 136 136 1.11e+04 822 7383 0 0 0
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 2.05e+06 4.73e+05 1.05e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 3.40e+04 2.19e+04 2.23e+04 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 168504 bytes
bytes total: 3.18e+06 6.05e+05 1.83e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 188720 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@ -784,47 +760,40 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 57 130
maximum number of blocks 59 132
current total bytes 0 0
maximum total bytes 212641028 403503172
maximum total K-bytes 212642 403504
maximum total M-bytes 213 404
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.7" (2005), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
maximum total bytes 214933088 393752216
maximum total K-bytes 214934 393753
maximum total M-bytes 215 394
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
Please use the following citation 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
E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, K. Kowalski
S. Hirata, M. Valiev, M. T. Hackler, Y. Zhao,
R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, A. A. Auer, 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, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 4.7" (2005),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
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,
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
Total times cpu: 3.1s wall: 5.4s
Total times cpu: 2.1s wall: 3.7s

835
QA/tests/tce_eomccsd_dplot/dplot_eomccsd.output
View file

File diff suppressed because it is too large Load diff