mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-29 06:35:39 -04:00
734 lines
26 KiB
Text
734 lines
26 KiB
Text
Creating: host=fermi, user=d3g681,
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file=/msrc/home/d3g681/nwchem/bin/SOLARIS_ULTRA/nwchem, port=40777
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argument 1 = C2
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argument 2 = -master
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argument 3 = fermi.emsl.pnl.gov
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argument 4 = 40777
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argument 5 = 1
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argument 6 = 2
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argument 7 = 0
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argument 8 = 0
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Unable to open C2 --- appending .nw
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Northwest Computational Chemistry Package (NWChem) 4.0
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------------------------------------------------------
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Richland, WA 99352
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COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000
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Pacific Northwest National Laboratory,
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Battelle Memorial Institute.
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>>> All Rights Reserved <<<
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DISCLAIMER
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----------
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This material was prepared as an account of work sponsored
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by an agency of the United States Government. Neither the
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United States Government nor the United States Department
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of Energy, nor Battelle, nor any of their employees, MAKES
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ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
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LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
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OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
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SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
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WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
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LIMITED USE
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-----------
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This software (including any documentation) is being made
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available to you for your internal use only, solely for use
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in performance of work directly for the U.S. Federal
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Government or work under contracts with the U.S. Department
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of Energy or other U.S. Federal Government agencies. This
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software is a version which has not yet been evaluated and
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cleared for commercialization. Adherence to this notice
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may be necessary for the author, Battelle Memorial
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Institute, to successfully assert copyright in and
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commercialize this software. This software is not intended
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for duplication or distribution to third parties without
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the permission of the Manager of Software Products at
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Pacific Northwest National Laboratory, Richland,
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Washington, 99352.
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ACKNOWLEDGMENT
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--------------
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This software and its documentation were produced with
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Government support under Contract Number DE-AC06-76RLO-1830
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awarded by the United States Department of Energy. The
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Government retains a paid-up non-exclusive, irrevocable
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worldwide license to reproduce, prepare derivative works,
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perform publicly and display publicly by or for the
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Government, including the right to distribute to other
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Government contractors.
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Job information
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---------------
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hostname = fermi
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program = /msrc/home/d3g681/nwchem/bin/SOLARIS_ULTRA/nwchem
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date = Sat Oct 14 12:33:33 2000
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compiled = Sat Oct 14 09:35:23 PDT 2000
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source = /msrc/home/d3g681/nwchem
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nwchem branch = Development
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input = C2.nw
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prefix = C2.
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data base = /tmp/C2.db
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status = startup
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nproc = 2
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time left = -1s
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Memory information
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------------------
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heap = 6553589 doubles = 52.4 Mbytes
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stack = 6553598 doubles = 52.4 Mbytes
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global = 13107200 doubles = 104.9 Mbytes (distinct from heap & stack)
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total = 26214387 doubles = 209.7 Mbytes
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verify = yes
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hardfail = no
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Directory information
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---------------------
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0 permanent = /tmp
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0 scratch = /tmp
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NWChem Input Module
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-------------------
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C2
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--
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------
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auto-z
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------
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Geometry "geometry" -> ""
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-------------------------
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Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
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No. Tag Charge X Y Z
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---- ---------------- ---------- -------------- -------------- --------------
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1 C 6.0000 1.20000000 0.00000000 0.00000000
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2 C 6.0000 -1.20000000 0.00000000 0.00000000
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Atomic Mass
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-----------
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C 12.000000
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Effective nuclear repulsion energy (a.u.) 15.0000000000
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Nuclear Dipole moment (a.u.)
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----------------------------
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X Y Z
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---------------- ---------------- ----------------
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0.0000000000 0.0000000000 0.0000000000
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Z-matrix (autoz)
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--------
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Units are Angstrom for bonds and degrees for angles
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Type Name I J K L M Value
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----------- -------- ----- ----- ----- ----- ----- ----------
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1 Stretch 1 2 1.27003
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==============================================================================
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internuclear distances
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------------------------------------------------------------------------------
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center one | center two | atomic units | a.u.
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------------------------------------------------------------------------------
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2 C | 1 C | 2.40000 | 2.40000
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------------------------------------------------------------------------------
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number of included internuclear distances: 1
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==============================================================================
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>>>> PSPW Serial Module - 1d pseudopotential solver <<<<
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All electron atom solver
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Atom name: C
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Zcharge : 6.000000e+00
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Amass : 1.200000e+01
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Ncore : 1
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Nvalence : 2
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: restricted calculation
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------ Solver information ------
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solver type : Pauli
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hartree type : On
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exchange type : Dirac
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alpha : 0.666667
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correlation type : Vosko parameterization
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Solver iterations: 22
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------- Grid information -------
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Zcharge : 6.000000e+00
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amesh : 1.005000e+00
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R_max : 4.467913e+01
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Ngrid : 2785
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------------------------------------------------------------
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n l population Eigenvalue Outer Peak
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1 s 2.00 -9.952135e+00 1.743589e-01
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2 s 2.00 -5.012954e-01 1.213506e+00
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2 p 2.00 -1.990710e-01 1.189537e+00
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------------------------------------------------------------
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charge = 6.000000e+00
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core charge = 2.000000e+00
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Total E = -3.744197e+01
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E_Hartree = 1.763555e+01
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<Vh> = 3.527111e+01
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E_exchange = -4.358252e+00
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<Vx> = -5.811003e+00
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E_correlation = -3.729106e-01
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<Vc> = -4.187471e-01
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Hamann pseudopotential check
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l rcore rmatch E in E psp norm test slope test
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0 0.800000 1.978409 -0.501295 -0.501295 1.000000 1.000007
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1 0.850000 2.175060 -0.199071 -0.199071 1.000000 1.000008
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2 0.850000 2.121490 -0.199071 -0.199071 1.000000 1.000000
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PSP solver information
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Atom name: C
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Zcharge : 4.000000e+00
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Nvalence : 3
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: restricted calculation
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------ Solver information ------
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solver type : Hamann
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hartree type : On
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exchange type : Dirac
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alpha : 0.666667
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correlation type : Vosko parameterization
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----------------------------------------------------------------------------
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n l population Ecut Rcut Outer Peak
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1 s 2.00 -5.012954e-01 8.000000e-01 1.225672e+00
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2 p 2.00 -1.990710e-01 8.500000e-01 1.050089e+00
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3 d 0.00 -1.990710e-01 8.500000e-01 4.467913e+01
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----------------------------------------------------------------------------
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Pseudopotential Charge: 4.000000
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Total E = -5.339938e+00
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E_Hartree = 4.359439e+00
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<Vh> = 8.718878e+00
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E_exchange = -1.176866e+00
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<Vx> = -1.569155e+00
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E_correlation = -1.935145e-01
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<Vc> = -2.214593e-01
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Outputing pseudowavefunctions: C.psw.plt
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Outputing pseudopotentials: C.psp.plt
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Creating datafile for Kleinman-Bylander input: C.psp
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+ Appending pseudopotentials: s thru d
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+ Appending pseudowavefunctions: s thru d
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Outputing all-electron wavefunctions: C.1s C.2s C.2p C.3d
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Outputing atom density: C.dns.plt
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Outputing core density: C.cdns.plt
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Outputing core density gradient: C.cddns.plt
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Outputing semicore density: C.sdns.plt
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Outputing semicore density gradient: C.sddns.plt
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Outputing all-electron potential(non-screened): C.pot.plt
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>>> JOB COMPLETED AT Sat Oct 14 12:33:36 2000 <<<
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>>>> PSPW Serial Module - psp_generator <<<<
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Task times cpu: 0.0s wall: 0.0s
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NWChem Input Module
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-------------------
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>>>> PSPW Serial Module - psp_formatter <<<<
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********************************************
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* *
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* KBPPV3 - Pseudopotential Formatter *
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* *
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* version last updated 4/15/99 *
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* *
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* This code was written by Eric J. Bylaska *
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* and was based upon algorithms and code *
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* developed by the group of *
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* Prof. John H. Weare *
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********************************************
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>>> JOB STARTED AT Sat Oct 14 12:33:38 2000 <<<
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Pseudpotential Data
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-------------------
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atom :C
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charge : 4.0000000000000
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mass no. : 12.000000000000
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highest angular component : 2
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highest angular component used : 2
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local potential used : 0
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cutoffs: 0.800 0.850 0.850
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Simulation Cell
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---------------
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boundry: periodic
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ngrid : 32 32 32
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unita : 20.000 0.000 0.000
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0.000 20.000 0.000
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0.000 0.000 20.000
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>>> JOB COMPLETED AT Sat Oct 14 12:33:38 2000 <<<
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>>> JOB COMPLETED AT Sat Oct 14 12:33:38 2000 <<<
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Task times cpu: 2.7s wall: 2.7s
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NWChem Input Module
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-------------------
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>>>> PSPW Serial Module - wavefunction_initializer <<<<
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writing <spin= 1,psi= 1> - ( 0 0 0 : 0)
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writing <spin= 1,psi= 2> - ( 1 0 0 : -1)
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writing <spin= 1,psi= 3> - ( 0 1 0 : -1)
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writing <spin= 1,psi= 4> - ( 0 0 1 : -1)
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JOB HAS BEEN COMPLETED. CODE= 0
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>>> JOB COMPLETED AT Sat Oct 14 12:33:38 2000 <<<
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Task times cpu: 0.0s wall: 0.0s
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NWChem Input Module
|
|
-------------------
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>>>> PSPW Parallel Module - steepest_descent <<<<
|
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****************************************************
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* *
|
|
* Car-Parrinello microcluster calculation *
|
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* *
|
|
* [ steepest descent minimization ] *
|
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* *
|
|
* [ NortWest Chemistry implementation ] *
|
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* *
|
|
* version #5.00 06/01/99 *
|
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* *
|
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* This code was developed by Eric J. Bylaska, *
|
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* and was based upon algorithms and code *
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* developed by the group of Prof. John H. Weare *
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* *
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****************************************************
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>>> JOB STARTED AT Sat Oct 14 12:33:38 2000 <<<
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================ input data ========================
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number of processors used: 2
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options:
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ionic motion = no
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boundry conditions = periodic (version3)
|
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electron spin = restricted
|
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exchange-correlation = Vosko et al parameterization
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|
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elements involved in the cluster:
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1: C mass no.: 12.0 core charge: 4. lmax=2
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highest angular component : 2
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local potential used : 0
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number of non-local projections: 8
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cutoff = 0.800 0.850 0.850
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atomic composition:
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C : 2
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initial position of ions:
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1 C ( 1.20000 0.00000 0.00000 )
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2 C ( -1.20000 0.00000 0.00000 )
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G.C. ( 0.00000 0.00000 0.00000 )
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C.O.M. ( 0.00000 0.00000 0.00000 )
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number of electrons: spin up= 4 spin down= 4 ( fourier space)
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supercell:
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lattice: a1=< 20.000 0.000 0.000 >
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a2=< 0.000 20.000 0.000 >
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a3=< 0.000 0.000 20.000 >
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b1=< 0.314 0.000 0.000 >
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b2=< 0.000 0.314 0.000 >
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b3=< 0.000 0.000 0.314 >
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volume : 8000.0
|
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density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 4268 per task)
|
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wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 4268 per task)
|
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ewald summation: cut radius= 6.37 and 1
|
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mandelung= 1.76011750
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|
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technical parameters:
|
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time step= 51.80 fictacious mass= 400000.0
|
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tolerance=.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion)
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================ iteration =========================
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>>> ITERATION STARTED AT Sat Oct 14 12:33:39 2000 <<<
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100 -0.1096490716E+02 -0.21168E-02 0.21211E-04 0.00000E+00
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200 -0.1096836100E+02 -0.66677E-06 0.85655E-07 0.00000E+00
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300 -0.1096837385E+02 -0.24808E-08 0.34220E-09 0.00000E+00
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400 -0.1096837390E+02 -0.97845E-11 0.13747E-11 0.00000E+00
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*** tolerance ok. iteration terminated.
|
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>>> ITERATION ENDED AT Sat Oct 14 12:34:46 2000 <<<
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|
|
|
|
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============= summary of results =================
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final position of ions:
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1 C ( 1.20000 0.00000 0.00000 )
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2 C ( -1.20000 0.00000 0.00000 )
|
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G.C. ( 0.00000 0.00000 0.00000 )
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C.O.M. ( 0.00000 0.00000 0.00000 )
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number of electrons: spin up= 4.00000 down= 4.00000 (real space)
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|
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total energy : -0.1096837390E+02 ( -0.54842E+01/ion)
|
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total orbital energy: -0.3320239525E+01 ( -0.83006E+00/electron)
|
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hartree energy : 0.1073989023E+02 ( 0.26850E+01/electron)
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exc-corr energy : -0.3057255333E+01 ( -0.76431E+00/electron)
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ion-ion energy : 0.2151636854E+01 ( 0.10758E+01/ion)
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K.S. kinetic energy : 0.6764972291E+01 ( 0.16912E+01/electron)
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K.S. V_l energy : -0.2516750262E+02 ( -0.62919E+01/electron)
|
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K.S. V_nl energy : -0.2400115325E+01 ( -0.60003E+00/electron)
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K.S. V_Hart energy : 0.2147978046E+02 ( 0.53699E+01/electron)
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K.S. V_xc energy : -0.3997374330E+01 ( -0.99934E+00/electron)
|
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Virial Coefficient : -0.1490798688E+01
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|
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orbital energies:
|
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-0.2888802E+00 ( -7.861eV)
|
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-0.2888802E+00 ( -7.861eV)
|
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-0.3754851E+00 ( -10.218eV)
|
|
-0.7068742E+00 ( -19.235eV)
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|
|
|
|
|
=== Spin Contamination ===
|
|
|
|
<Sexact^2> = 0.
|
|
<S^2> = 0.
|
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|
|
== Center of Charge ==
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|
|
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spin up ( 0.0000, 0.0000, 0.0000 )
|
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spin down ( 0.0000, 0.0000, 0.0000 )
|
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total ( 0.0000, 0.0000, 0.0000 )
|
|
ionic ( 0.0000, 0.0000, 0.0000 )
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|
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|
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== Molecular Dipole ==
|
|
|
|
mu = ( 0.0002, 0.0001, 0.0001 ) au
|
|
|mu| = 0.0002 au, 0.0006 Debye
|
|
|
|
-----------------
|
|
cputime in seconds
|
|
prologue : 1.0643560000000
|
|
main loop : 66.089232000000
|
|
epilogue : 0.11219399999999
|
|
total : 67.265782000000
|
|
cputime/step: 0.16522308000000
|
|
|
|
-------------------------------
|
|
Time spent doing:
|
|
FFTs : 27.841062000000
|
|
dot products : 2.4546719999997
|
|
orthonormalization : 4.6994980000000
|
|
exchange correlation : 13.563120000000
|
|
local pseudopotentials : 1.8092080000000
|
|
non-local pseudopotentials : 11.674768000000
|
|
hartree potentials : 0.16958799999985
|
|
structure factors : 0.37745000000020
|
|
masking : 0.
|
|
|
|
>>> JOB COMPLETED AT Sat Oct 14 12:34:46 2000 <<<
|
|
|
|
Task times cpu: 63.0s wall: 67.3s
|
|
|
|
|
|
NWChem Input Module
|
|
-------------------
|
|
|
|
|
|
>>>> PSPW Parallel Module - steepest_descent <<<<
|
|
****************************************************
|
|
* *
|
|
* Car-Parrinello microcluster calculation *
|
|
* *
|
|
* [ steepest descent minimization ] *
|
|
* *
|
|
* [ NortWest Chemistry implementation ] *
|
|
* *
|
|
* version #5.00 06/01/99 *
|
|
* *
|
|
* This code was developed by Eric J. Bylaska, *
|
|
* and was based upon algorithms and code *
|
|
* developed by the group of Prof. John H. Weare *
|
|
* *
|
|
****************************************************
|
|
>>> JOB STARTED AT Sat Oct 14 12:34:46 2000 <<<
|
|
================ input data ========================
|
|
|
|
number of processors used: 2
|
|
|
|
options:
|
|
ionic motion = yes
|
|
boundry conditions = periodic (version3)
|
|
electron spin = restricted
|
|
exchange-correlation = Vosko et al parameterization
|
|
|
|
elements involved in the cluster:
|
|
1: C mass no.: 12.0 core charge: 4. lmax=2
|
|
highest angular component : 2
|
|
local potential used : 0
|
|
number of non-local projections: 8
|
|
cutoff = 0.800 0.850 0.850
|
|
|
|
atomic composition:
|
|
C : 2
|
|
|
|
initial position of ions:
|
|
1 C ( 1.20000 0.00000 0.00000 )
|
|
2 C ( -1.20000 0.00000 0.00000 )
|
|
G.C. ( 0.00000 0.00000 0.00000 )
|
|
C.O.M. ( 0.00000 0.00000 0.00000 )
|
|
|
|
number of electrons: spin up= 4 spin down= 4 ( fourier space)
|
|
|
|
supercell:
|
|
lattice: a1=< 20.000 0.000 0.000 >
|
|
a2=< 0.000 20.000 0.000 >
|
|
a3=< 0.000 0.000 20.000 >
|
|
b1=< 0.314 0.000 0.000 >
|
|
b2=< 0.000 0.314 0.000 >
|
|
b3=< 0.000 0.000 0.314 >
|
|
volume : 8000.0
|
|
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 4268 per task)
|
|
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 4268 per task)
|
|
ewald summation: cut radius= 6.37 and 1
|
|
mandelung= 1.76011750
|
|
|
|
technical parameters:
|
|
time step= 5.80 fictacious mass= 400000.0
|
|
tolerance=.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion)
|
|
|
|
|
|
|
|
================ iteration =========================
|
|
>>> ITERATION STARTED AT Sat Oct 14 12:34:47 2000 <<<
|
|
100 -0.1096845099E+02 -0.18911E-01 0.27520E-07 0.46835E-03
|
|
200 -0.1096847880E+02 -0.47945E-07 0.14455E-07 0.32209E-03
|
|
300 -0.1096849384E+02 -0.25935E-07 0.77456E-08 0.23204E-03
|
|
400 -0.1096850215E+02 -0.14328E-07 0.45933E-08 0.16978E-03
|
|
500 -0.1096850677E+02 -0.79772E-08 0.26888E-08 0.12517E-03
|
|
600 -0.1096850936E+02 -0.44573E-08 0.15568E-08 0.92684E-04
|
|
700 -0.1096851081E+02 -0.24953E-08 0.89375E-09 0.68827E-04
|
|
800 -0.1096851162E+02 -0.13985E-08 0.50983E-09 0.51211E-04
|
|
900 -0.1096851207E+02 -0.78444E-09 0.28941E-09 0.38158E-04
|
|
*** tolerance ok. iteration terminated.
|
|
>>> ITERATION ENDED AT Sat Oct 14 12:37:39 2000 <<<
|
|
|
|
|
|
|
|
============= summary of results =================
|
|
final position of ions:
|
|
1 C ( 1.19120 0.00000 0.00000 )
|
|
2 C ( -1.19120 0.00000 0.00000 )
|
|
G.C. ( 0.00000 0.00000 0.00000 )
|
|
C.O.M. ( 0.00000 0.00000 0.00000 )
|
|
|
|
number of electrons: spin up= 4.00000 down= 4.00000 (real space)
|
|
|
|
total energy : -0.1096851207E+02 ( -0.54843E+01/ion)
|
|
total orbital energy: -0.3326917317E+01 ( -0.83173E+00/electron)
|
|
hartree energy : 0.1078436213E+02 ( 0.26961E+01/electron)
|
|
exc-corr energy : -0.3063953878E+01 ( -0.76599E+00/electron)
|
|
ion-ion energy : 0.2200520751E+01 ( 0.11003E+01/ion)
|
|
|
|
K.S. kinetic energy : 0.6790253317E+01 ( 0.16976E+01/electron)
|
|
K.S. V_l energy : -0.2526461005E+02 ( -0.63162E+01/electron)
|
|
K.S. V_nl energy : -0.2415084333E+01 ( -0.60377E+00/electron)
|
|
K.S. V_Hart energy : 0.2156872425E+02 ( 0.53922E+01/electron)
|
|
K.S. V_xc energy : -0.4006200496E+01 ( -0.10016E+01/electron)
|
|
Virial Coefficient : -0.1489954816E+01
|
|
|
|
orbital energies:
|
|
-0.2902312E+00 ( -7.898eV)
|
|
-0.2902312E+00 ( -7.898eV)
|
|
-0.3739781E+00 ( -10.177eV)
|
|
-0.7090181E+00 ( -19.294eV)
|
|
|
|
|
|
=== Spin Contamination ===
|
|
|
|
<Sexact^2> = 0.
|
|
<S^2> = 0.
|
|
|
|
|
|
|
|
== Center of Charge ==
|
|
|
|
spin up ( 0.0000, 0.0000, 0.0000 )
|
|
spin down ( 0.0000, 0.0000, 0.0000 )
|
|
total ( 0.0000, 0.0000, 0.0000 )
|
|
ionic ( 0.0000, 0.0000, 0.0000 )
|
|
|
|
|
|
== Molecular Dipole ==
|
|
|
|
mu = ( 0.0002, 0.0001, 0.0001 ) au
|
|
|mu| = 0.0002 au, 0.0006 Debye
|
|
|
|
-----------------
|
|
cputime in seconds
|
|
prologue : 0.95622200000001
|
|
main loop : 172.83436200000
|
|
epilogue : 0.12302199999999
|
|
total : 173.91360600000
|
|
cputime/step: 0.19203818000000
|
|
|
|
-------------------------------
|
|
Time spent doing:
|
|
FFTs : 63.184116000001
|
|
dot products : 8.4258879999982
|
|
orthonormalization : 9.2991919999998
|
|
exchange correlation : 30.640298000000
|
|
local pseudopotentials : 5.1572879999995
|
|
non-local pseudopotentials : 44.455540000001
|
|
hartree potentials : 0.38127400000025
|
|
structure factors : 1.5787939999993
|
|
masking : 0.
|
|
|
|
>>> JOB COMPLETED AT Sat Oct 14 12:37:40 2000 <<<
|
|
|
|
Task times cpu: 162.7s wall: 173.9s
|
|
|
|
|
|
NWChem Input Module
|
|
-------------------
|
|
|
|
|
|
Summary of allocated global arrays
|
|
-----------------------------------
|
|
No active global arrays
|
|
|
|
|
|
|
|
GA Statistics for process 0
|
|
------------------------------
|
|
|
|
create destroy get put acc scatter gather read&inc
|
|
calls: 0 0 0 0 0 0 0 0
|
|
bytes total: 0.00e+00 0.00e+00 0.00e+00 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: 0 bytes
|
|
|
|
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
|
|
maximum number of blocks 61 23
|
|
current total bytes 0 0
|
|
maximum total bytes 2948652 2436604
|
|
maximum total K-bytes 2949 2437
|
|
maximum total M-bytes 3 3
|
|
|
|
|
|
|
|
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.
|
|
|
|
|
|
CITATION
|
|
--------
|
|
|
|
Please use the following citation when publishing results
|
|
obtained with NWChem:
|
|
|
|
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 3.3.1" (1999),
|
|
Pacific Northwest National Laboratory,
|
|
Richland, Washington 99352-0999, USA.
|
|
|
|
|
|
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: 231.0s wall: 247.6s
|