1
argument 1 = h2o_zmat.nw
5
============================== echo of input deck ==============================
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basis spherical noprint
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O 0.000000000000 0.000000000000 -0.123909374404
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H 0.000000000000 1.429936611037 0.983265845431
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H 0.000000000000 -1.429936611037 0.983265845431
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geometry units angstrom
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================================================================================
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Northwest Computational Chemistry Package (NWChem) 6.0
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------------------------------------------------------
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Copyright (c) 1994-2010
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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NWChem is an open-source computational chemistry package
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distributed under the terms of the
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Educational Community License (ECL) 2.0
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A copy of the license is included with this distribution
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in the LICENSE.TXT file
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This software and its documentation were developed at the
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EMSL at Pacific Northwest National Laboratory, a multiprogram
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national laboratory, operated for the U.S. Department of Energy
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by Battelle under Contract Number DE-AC05-76RL01830. Support
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for this work was provided by the Department of Energy Office
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of Biological and Environmental Research, Office of Basic
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Energy Sciences, and the Office of Advanced Scientific Computing.
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program = /software/nwchem/nwchem-6.0/bin/LINUX64/nwchem
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date = Sat Feb 18 17:00:48 2012
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compiled = Mon_Oct_31_14:01:39_2011
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source = /software/nwchem/nwchem-6.0
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prefix = h2o_zmat.temp.
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data base = ./h2o_zmat.temp.db
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heap = 13107201 doubles = 100.0 Mbytes
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stack = 13107201 doubles = 100.0 Mbytes
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global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
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total = 52428802 doubles = 400.0 Mbytes
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Directory information
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---------------------
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Turning off AUTOSYM since
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SYMMETRY directive was detected!
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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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---- ---------------- ---------- -------------- -------------- --------------
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1 O 8.0000 0.00000000 0.00000000 -0.22143504
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2 H 1.0000 0.00000000 1.42993661 0.88574018
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3 H 1.0000 0.00000000 -1.42993661 0.88574018
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Effective nuclear repulsion energy (a.u.) 9.1969343804
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Nuclear Dipole moment (a.u.)
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----------------------------
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---------------- ---------------- ----------------
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0.0000000000 0.0000000000 0.0000000000
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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 0.95700
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2 Stretch 1 3 0.95700
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3 Bend 2 1 3 104.50000
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O 0.00000000 0.00000000 -0.11717839
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H 0.00000000 0.75668992 0.46871355
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H 0.00000000 -0.75668992 0.46871355
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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 H | 1 O | 1.80847 | 1.80847
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3 H | 1 O | 1.80847 | 1.80847
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------------------------------------------------------------------------------
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number of included internuclear distances: 2
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==============================================================================
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==============================================================================
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------------------------------------------------------------------------------
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center 1 | center 2 | center 3 | degrees
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------------------------------------------------------------------------------
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2 H | 1 O | 3 H | 104.50
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------------------------------------------------------------------------------
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number of included internuclear angles: 1
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==============================================================================
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ao basis = "ao basis"
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input vectors = atomic
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output vectors = ./h2o_zmat.temp.movecs
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Forming initial guess at 0.0s
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Starting SCF solution at 0.1s
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Total SCF energy = -76.026808177092
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One-electron energy = -123.154597349507
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Two-electron energy = 37.930854791972
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Nuclear repulsion energy = 9.196934380443
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Time for solution = 0.1s
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Task times cpu: 0.1s wall: 0.2s
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Scaling coordinates for geometry "geometry" by 1.889725989
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(inverse scale = 0.529177249)
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C2V symmetry detected
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Geometry "geometry" -> " "
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---------------------------------
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Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
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---- ---------------- ---------- -------------- -------------- --------------
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1 O 8.0000 0.00000000 0.00000000 0.11726921
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2 H 1.0000 0.75698224 0.00000000 -0.46907685
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3 H 1.0000 -0.75698224 0.00000000 -0.46907685
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Effective nuclear repulsion energy (a.u.) 9.1920946388
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Nuclear Dipole moment (a.u.)
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----------------------------
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---------------- ---------------- ----------------
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0.0000000000 0.0000000000 0.0000000000
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No. of unique centers 2
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Symmetry unique atoms
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Units are Angstrom for bonds and degrees for angles
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Constrained variables are marked with a plus sign (+).
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Type Name I J K L M Value
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----------- -------- ----- ----- ----- ----- ----- ----------
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1+Stretch R 2 1 0.95751
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2+Stretch R 3 1 0.95751
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3 Bend A 3 1 2 104.47844
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O 0.00000000 0.00000000 0.11726921
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H 0.75698224 0.00000000 -0.46907685
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H -0.75698224 0.00000000 -0.46907685
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==============================================================================
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internuclear distances
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------------------------------------------------------------------------------
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center one | center two | atomic units | angstroms
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------------------------------------------------------------------------------
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2 H | 1 O | 1.80943 | 0.95751
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3 H | 1 O | 1.80943 | 0.95751
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------------------------------------------------------------------------------
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number of included internuclear distances: 2
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==============================================================================
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==============================================================================
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------------------------------------------------------------------------------
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center 1 | center 2 | center 3 | degrees
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------------------------------------------------------------------------------
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2 H | 1 O | 3 H | 104.48
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------------------------------------------------------------------------------
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number of included internuclear angles: 1
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==============================================================================
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ao basis = "ao basis"
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input vectors = ./h2o_zmat.temp.movecs
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output vectors = ./h2o_zmat.temp.movecs
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Forming initial guess at 0.2s
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!! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated
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!! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated
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Starting SCF solution at 0.2s
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Total SCF energy = -76.026784861202
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One-electron energy = -123.145933305141
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Two-electron energy = 37.927053805182
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Nuclear repulsion energy = 9.192094638757
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Time for solution = 0.1s
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Task times cpu: 0.1s wall: 0.1s
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Summary of allocated global arrays
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-----------------------------------
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No active global arrays
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GA Statistics for process 0
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------------------------------
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create destroy get put acc scatter gather read&inc
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calls: 564 564 5037 1842 3524 0 0 0
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number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
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bytes total: 3.60e+06 1.47e+06 5.91e+05 0.00e+00 0.00e+00 0.00e+00
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bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
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Max memory consumed for GA by this process: 59712 bytes
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MA_summarize_allocated_blocks: starting scan ...
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MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
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allocation statistics:
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current number of blocks 0 0
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maximum number of blocks 18 14
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current total bytes 0 0
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maximum total bytes 1585384 22509456
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maximum total K-bytes 1586 22510
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maximum total M-bytes 2 23
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Please cite the following reference when publishing
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results obtained with NWChem:
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M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
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T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
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E. Apra, T.L. Windus, W.A. de Jong
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"NWChem: a comprehensive and scalable open-source
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solution for large scale molecular simulations"
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Comput. Phys. Commun. 181, 1477 (2010)
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doi:10.1016/j.cpc.2010.04.018
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AUTHORS & CONTRIBUTORS
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----------------------
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E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
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M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
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J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
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R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
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V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
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Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
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G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
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R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
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D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
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K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
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B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
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X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
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M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
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Total times cpu: 0.2s wall: 0.3s