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[mgx@cmbcluster testing]$ /shared/openmpi-1.6.1/gcc/bin/mpirun -n 1   /shared/nwchem-6.1.1/bin/nwchem /home/mgx/testing/nwchem.nw
 argument  1 = /home/mgx/testing/nwchem.nw
All connections between all procs tested: SUCCESS


             Northwest Computational Chemistry Package (NWChem) 6.1.1
             --------------------------------------------------------


                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352

                              Copyright (c) 1994-2012
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute

             NWChem is an open-source computational chemistry package
                        distributed under the terms of the
                      Educational Community License (ECL) 2.0
             A copy of the license is included with this distribution
                              in the LICENSE.TXT file

                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were developed at the
            EMSL at Pacific Northwest National Laboratory, a multiprogram
            national laboratory, operated for the U.S. Department of Energy
            by Battelle under Contract Number DE-AC05-76RL01830. Support
            for this work was provided by the Department of Energy Office
            of Biological and Environmental Research, Office of Basic
            Energy Sciences, and the Office of Advanced Scientific Computing.


           Job information
           ---------------

    hostname      = cmbcluster
    program       = /shared/nwchem-6.1.1/bin/nwchem
    date          = Wed Aug 29 14:10:09 2012

    compiled      = Tue_Aug_28_20:33:19_2012
    source        = /shared/build/nwchem-6.1.1-src
    nwchem branch = 6.1.1
    input         = /home/mgx/testing/nwchem.nw
    prefix        = h2o.
    data base     = ./h2o.db
    status        = startup
    nproc         =        1
    time left     =     -1s


           Memory information
           ------------------

    heap     =   13107201 doubles =    100.0 Mbytes
    stack    =   13107201 doubles =    100.0 Mbytes
    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
    total    =   52428802 doubles =    400.0 Mbytes
    verify   = yes
    hardfail = no


           Directory information
           ---------------------

  0 permanent = .
  0 scratch   = .


                                NWChem Input Module
                                -------------------


                 Water geometry optimization in cc-pvdz basis set
                 ------------------------------------------------

 Scaling coordinates for geometry "geometry" by  1.889725989
 (inverse scale =  0.529177249)

 C2V symmetry detected

          ------
          auto-z
          ------


                             Geometry "geometry" -> ""
                             -------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.14800000
    2 H                    1.0000    -0.74000000     0.00000000    -0.59200000
    3 H                    1.0000     0.74000000     0.00000000    -0.59200000

      Atomic Mass
      -----------

      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)       8.4480348162

            Nuclear Dipole moment (a.u.)
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     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)
                                --------

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value
      ----------- --------  ----- ----- ----- ----- ----- ----------
    1 Stretch                  1     2                       1.04652
    2 Stretch                  1     3                       1.04652
    3 Bend                     2     1     3                90.00000


            XYZ format geometry
            -------------------
     3
 geometry
 O                     0.00000000     0.00000000     0.14800000
 H                    -0.74000000     0.00000000    -0.59200000
 H                     0.74000000     0.00000000    -0.59200000

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 H                |   1 O                |     1.97763  |     1.04652
    3 H                |   1 O                |     1.97763  |     1.04652
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          2
 ==============================================================================


 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    2 H                |   1 O                |   3 H                |    90.00
 ------------------------------------------------------------------------------
                            number of included internuclear angles:          1
 ==============================================================================


  library name resolved from: .nwchemrc
  library file name is: </shared/nwchem-6.1.1/data/libraries/>

                      Basis "ao basis" -> "" (cartesian)
                      -----
  H (Hydrogen)
  ------------
            Exponent  Coefficients
       -------------- ---------------------------------------------------------
  1 S  1.30100000E+01  0.019685
  1 S  1.96200000E+00  0.137977
  1 S  4.44600000E-01  0.478148

  2 S  1.22000000E-01  1.000000

  3 P  7.27000000E-01  1.000000

  O (Oxygen)
  ----------
            Exponent  Coefficients
       -------------- ---------------------------------------------------------
  1 S  1.17200000E+04  0.000710
  1 S  1.75900000E+03  0.005470
  1 S  4.00800000E+02  0.027837
  1 S  1.13700000E+02  0.104800
  1 S  3.70300000E+01  0.283062
  1 S  1.32700000E+01  0.448719
  1 S  5.02500000E+00  0.270952
  1 S  1.01300000E+00  0.015458

  2 S  1.17200000E+04 -0.000160
  2 S  1.75900000E+03 -0.001263
  2 S  4.00800000E+02 -0.006267
  2 S  1.13700000E+02 -0.025716
  2 S  3.70300000E+01 -0.070924
  2 S  1.32700000E+01 -0.165411
  2 S  5.02500000E+00 -0.116955
  2 S  1.01300000E+00  0.557368

  3 S  3.02300000E-01  1.000000

  4 P  1.77000000E+01  0.043018
  4 P  3.85400000E+00  0.228913
  4 P  1.04600000E+00  0.508728

  5 P  2.75300000E-01  1.000000

  6 D  1.18500000E+00  1.000000


 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 H                          cc-pvdz                  3        5   2s1p
 O                          cc-pvdz                  6       15   3s2p1d


  Deleted DRIVER restart files


                           NWChem Geometry Optimization
                           ----------------------------


                 Water geometry optimization in cc-pvdz basis set


 maximum gradient threshold         (gmax) =   0.000450
 rms gradient threshold             (grms) =   0.000300
 maximum cartesian step threshold   (xmax) =   0.001800
 rms cartesian step threshold       (xrms) =   0.001200
 fixed trust radius                (trust) =   0.300000
 maximum step size to saddle      (sadstp) =   0.100000
 energy precision                  (eprec) =   1.0D-07
 maximum number of steps          (nptopt) =   20
 initial hessian option           (inhess) =    0
 line search option               (linopt) =    1
 hessian update option            (modupd) =    1
 saddle point option              (modsad) =    0
 initial eigen-mode to follow     (moddir) =    0
 initial variable to follow       (vardir) =    0
 follow first negative mode     (firstneg) =    T
 apply conjugacy                    (opcg) =    F
 source of zmatrix                         =   autoz


          -------------------
          Energy Minimization
          -------------------


 Names of Z-matrix variables
    1              2              3

 Variables with the same non-blank name are constrained to be equal


 Using diagonal initial Hessian
 Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10

          --------
          Step   0
          --------


                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.14800000
    2 H                    1.0000    -0.74000000     0.00000000    -0.59200000
    3 H                    1.0000     0.74000000     0.00000000    -0.59200000

      Atomic Mass
      -----------

      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)       8.4480348162

            Nuclear Dipole moment (a.u.)
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     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

                                 NWChem SCF Module
                                 -----------------


                 Water geometry optimization in cc-pvdz basis set


  ao basis        = "ao basis"
  functions       =    25
  atoms           =     3
  closed shells   =     5
  open shells     =     0
  charge          =   0.00
  wavefunction    = RHF
  input vectors   = atomic
  output vectors  = ./h2o.movecs
  use symmetry    = T
  symmetry adapt  = T


 Forming initial guess at       0.0s


 Starting SCF solution at       0.1s


       Final RHF  results
       ------------------

         Total SCF energy =    -76.006436831771
      One-electron energy =   -121.738890941732
      Two-electron energy =     37.284419293776
 Nuclear repulsion energy =      8.448034816185

        Time for solution =      0.1s


                              NWChem Gradients Module
                              -----------------------


                         RHF ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 O       0.000000   0.000000   0.279679    0.000000   0.000000   0.134854
   2 H      -1.398397   0.000000  -1.118718   -0.041296   0.000000  -0.067427
   3 H       1.398397   0.000000  -1.118718    0.041296   0.000000  -0.067427


@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@    0     -76.00643683  0.0D+00  0.07688  0.06376  0.00000  0.00000      0.4


                                Z-matrix (autoz)
                                --------

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       1.04652    0.07688
    2 Stretch                  1     3                       1.04652    0.07688
    3 Bend                     2     1     3                90.00000   -0.01934

 Restricting large step in mode    1 eval= 4.7D-02 step= 4.1D-01 new= 3.0D-01
 Restricting overall step due to large component. alpha=  1.00
                                 NWChem SCF Module
                                 -----------------


                 Water geometry optimization in cc-pvdz basis set


  ao basis        = "ao basis"
  functions       =    25
  atoms           =     3
  closed shells   =     5
  open shells     =     0
  charge          =   0.00
  wavefunction    = RHF
  input vectors   = ./h2o.movecs
  output vectors  = ./h2o.movecs
  use symmetry    = T
  symmetry adapt  = T


 Forming initial guess at       0.4s


 Starting SCF solution at       0.4s


       Final RHF  results
       ------------------

         Total SCF energy =    -76.023471784325
      One-electron energy =   -123.938749902886
      Two-electron energy =     38.259196284367
 Nuclear repulsion energy =      9.656081834194

        Time for solution =      0.1s


 Line search:
     step= 1.00 grad=-4.5D-02 hess= 2.8D-02 energy=    -76.023472 mode=downhill
 new step= 0.81                   predicted energy=    -76.024484

          --------
          Step   1
          --------


                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.06776821
    2 H                    1.0000    -0.70477029     0.00000000    -0.55188410
    3 H                    1.0000     0.70477029     0.00000000    -0.55188410

      Atomic Mass
      -----------

      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)       9.3976680568

            Nuclear Dipole moment (a.u.)
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000    -1.0613126930

      Symmetry information
      --------------------

 Group name             C2v
 Group number             16
 Group order               4
 No. of unique centers     2

      Symmetry unique atoms

     1    2

                                 NWChem SCF Module
                                 -----------------


                 Water geometry optimization in cc-pvdz basis set


  ao basis        = "ao basis"
  functions       =    25
  atoms           =     3
  closed shells   =     5
  open shells     =     0
  charge          =   0.00
  wavefunction    = RHF
  input vectors   = ./h2o.movecs
  output vectors  = ./h2o.movecs
  use symmetry    = T
  symmetry adapt  = T


 Forming initial guess at       0.5s


 Starting SCF solution at       0.5s


       Final RHF  results
       ------------------

         Total SCF energy =    -76.025659782246
      One-electron energy =   -123.481331516485
      Two-electron energy =     38.058003677435
 Nuclear repulsion energy =      9.397668056804

        Time for solution =      0.1s


                              NWChem Gradients Module
                              -----------------------


                         RHF ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 O       0.000000   0.000000   0.128063    0.000000   0.000000   0.003013
   2 H      -1.331823   0.000000  -1.042910    0.019634   0.000000  -0.001507
   3 H       1.331823   0.000000  -1.042910   -0.019634  -0.000000  -0.001507


  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    1     -76.02565978 -1.9D-02  0.01375  0.01358  0.07094  0.14451      0.7


                                Z-matrix (autoz)
                                --------

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       0.93844   -0.01375
    2 Stretch                  1     3                       0.93844   -0.01375
    3 Bend                     2     1     3                97.35445   -0.01323

                                 NWChem SCF Module
                                 -----------------


                 Water geometry optimization in cc-pvdz basis set


  ao basis        = "ao basis"
  functions       =    25
  atoms           =     3
  closed shells   =     5
  open shells     =     0
  charge          =   0.00
  wavefunction    = RHF
  input vectors   = ./h2o.movecs
  output vectors  = ./h2o.movecs
  use symmetry    = T
  symmetry adapt  = T


 Forming initial guess at       0.7s


 Starting SCF solution at       0.7s


       Final RHF  results
       ------------------

         Total SCF energy =    -76.027246824851
      One-electron energy =   -123.255911966368
      Two-electron energy =     37.975113702580
 Nuclear repulsion energy =      9.253551438937

        Time for solution =      0.1s


 Line search:
     step= 1.00 grad=-4.5D-03 hess= 2.9D-03 energy=    -76.027247 mode=downhill
 new step= 0.77                   predicted energy=    -76.027403

          --------
          Step   2
          --------


                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.04275664
    2 H                    1.0000    -0.74807268     0.00000000    -0.53937832
    3 H                    1.0000     0.74807268     0.00000000    -0.53937832

      Atomic Mass
      -----------

      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)       9.2859997431

            Nuclear Dipole moment (a.u.)
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000    -1.3921677543

      Symmetry information
      --------------------

 Group name             C2v
 Group number             16
 Group order               4
 No. of unique centers     2

      Symmetry unique atoms

     1    2

                                 NWChem SCF Module
                                 -----------------


                 Water geometry optimization in cc-pvdz basis set


  ao basis        = "ao basis"
  functions       =    25
  atoms           =     3
  closed shells   =     5
  open shells     =     0
  charge          =   0.00
  wavefunction    = RHF
  input vectors   = ./h2o.movecs
  output vectors  = ./h2o.movecs
  use symmetry    = T
  symmetry adapt  = T


 Forming initial guess at       0.8s


 Starting SCF solution at       0.8s


       Final RHF  results
       ------------------

         Total SCF energy =    -76.027383294340
      One-electron energy =   -123.306879770528
      Two-electron energy =     37.993496733043
 Nuclear repulsion energy =      9.285999743145

        Time for solution =      0.1s


                              NWChem Gradients Module
                              -----------------------


                         RHF ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 O       0.000000   0.000000   0.080798    0.000000   0.000000   0.002498
   2 H      -1.413652   0.000000  -1.019277   -0.000988   0.000000  -0.001249
   3 H       1.413652   0.000000  -1.019277    0.000988   0.000000  -0.001249


  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    2     -76.02738329 -1.7D-03  0.00155  0.00128  0.04247  0.07887      1.1


                                Z-matrix (autoz)
                                --------

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       0.94789    0.00155
    2 Stretch                  1     3                       0.94789    0.00155
    3 Bend                     2     1     3               104.22134   -0.00036

                                 NWChem SCF Module
                                 -----------------


                 Water geometry optimization in cc-pvdz basis set


  ao basis        = "ao basis"
  functions       =    25
  atoms           =     3
  closed shells   =     5
  open shells     =     0
  charge          =   0.00
  wavefunction    = RHF
  input vectors   = ./h2o.movecs
  output vectors  = ./h2o.movecs
  use symmetry    = T
  symmetry adapt  = T


 Forming initial guess at       1.1s


 Starting SCF solution at       1.1s


       Final RHF  results
       ------------------

         Total SCF energy =    -76.027388616633
      One-electron energy =   -123.339707941893
      Two-electron energy =     38.008297693665
 Nuclear repulsion energy =      9.304021631594

        Time for solution =      0.1s


 Line search:
     step= 1.00 grad=-1.5D-05 hess= 9.7D-06 energy=    -76.027389 mode=downhill
 new step= 0.77                   predicted energy=    -76.027389

          --------
          Step   3
          --------


                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.04106345
    2 H                    1.0000    -0.74816711     0.00000000    -0.53853173
    3 H                    1.0000     0.74816711     0.00000000    -0.53853173

      Atomic Mass
      -----------

      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)       9.2999519315

            Nuclear Dipole moment (a.u.)
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000    -1.4145654034

      Symmetry information
      --------------------

 Group name             C2v
 Group number             16
 Group order               4
 No. of unique centers     2

      Symmetry unique atoms

     1    2

                                 NWChem SCF Module
                                 -----------------


                 Water geometry optimization in cc-pvdz basis set


  ao basis        = "ao basis"
  functions       =    25
  atoms           =     3
  closed shells   =     5
  open shells     =     0
  charge          =   0.00
  wavefunction    = RHF
  input vectors   = ./h2o.movecs
  output vectors  = ./h2o.movecs
  use symmetry    = T
  symmetry adapt  = T


 Forming initial guess at       1.2s


 Starting SCF solution at       1.2s


       Final RHF  results
       ------------------

         Total SCF energy =    -76.027389113283
      One-electron energy =   -123.332303135465
      Two-electron energy =     38.004962090711
 Nuclear repulsion energy =      9.299951931470

        Time for solution =      0.1s


                              NWChem Gradients Module
                              -----------------------


                         RHF ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 O       0.000000   0.000000   0.077599    0.000000   0.000000  -0.000005
   2 H      -1.413831   0.000000  -1.017677    0.000056   0.000000   0.000003
   3 H       1.413831   0.000000  -1.017677   -0.000056   0.000000   0.000003


  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    3     -76.02738911 -5.8D-06  0.00005  0.00004  0.00131  0.00320      1.4
                                     ok       ok


                                Z-matrix (autoz)
                                --------

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       0.94641   -0.00005
    2 Stretch                  1     3                       0.94641   -0.00005
    3 Bend                     2     1     3               104.47106   -0.00003

                                 NWChem SCF Module
                                 -----------------


                 Water geometry optimization in cc-pvdz basis set


  ao basis        = "ao basis"
  functions       =    25
  atoms           =     3
  closed shells   =     5
  open shells     =     0
  charge          =   0.00
  wavefunction    = RHF
  input vectors   = ./h2o.movecs
  output vectors  = ./h2o.movecs
  use symmetry    = T
  symmetry adapt  = T


 Forming initial guess at       1.5s


 Starting SCF solution at       1.5s


       Final RHF  results
       ------------------

         Total SCF energy =    -76.027389124500
      One-electron energy =   -123.331772635845
      Two-electron energy =     38.004762948344
 Nuclear repulsion energy =      9.299620563000

        Time for solution =      0.1s


 Line search:
     step= 1.00 grad=-2.1D-08 hess= 1.0D-08 energy=    -76.027389 mode=accept
 new step= 1.00                   predicted energy=    -76.027389

          --------
          Step   4
          --------


                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.04100576
    2 H                    1.0000    -0.74827186     0.00000000    -0.53850288
    3 H                    1.0000     0.74827186     0.00000000    -0.53850288

      Atomic Mass
      -----------

      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)       9.2996205630

            Nuclear Dipole moment (a.u.)
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000    -1.4153285923

      Symmetry information
      --------------------

 Group name             C2v
 Group number             16
 Group order               4
 No. of unique centers     2

      Symmetry unique atoms

     1    2

                                 NWChem SCF Module
                                 -----------------


                 Water geometry optimization in cc-pvdz basis set


  ao basis        = "ao basis"
  functions       =    25
  atoms           =     3
  closed shells   =     5
  open shells     =     0
  charge          =   0.00
  wavefunction    = RHF
  input vectors   = ./h2o.movecs
  output vectors  = ./h2o.movecs
  use symmetry    = T
  symmetry adapt  = T


  The SCF is already converged

         Total SCF energy =    -76.027389124500

                              NWChem Gradients Module
                              -----------------------


                         RHF ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 O       0.000000   0.000000   0.077490    0.000000   0.000000  -0.000001
   2 H      -1.414029   0.000000  -1.017623    0.000003   0.000000   0.000000
   3 H       1.414029   0.000000  -1.017623   -0.000003   0.000000   0.000000


  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    4     -76.02738912 -1.1D-08  0.00000  0.00000  0.00010  0.00020      1.7
                                     ok       ok       ok       ok


                                Z-matrix (autoz)
                                --------

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       0.94644   -0.00000
    2 Stretch                  1     3                       0.94644   -0.00000
    3 Bend                     2     1     3               104.48711   -0.00000


      ----------------------
      Optimization converged
      ----------------------


  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@    4     -76.02738912 -1.1D-08  0.00000  0.00000  0.00010  0.00020      1.7
                                     ok       ok       ok       ok


                                Z-matrix (autoz)
                                --------

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value     Gradient
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       0.94644   -0.00000
    2 Stretch                  1     3                       0.94644   -0.00000
    3 Bend                     2     1     3               104.48711   -0.00000


                         Geometry "geometry" -> "geometry"
                         ---------------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.04100576
    2 H                    1.0000    -0.74827186     0.00000000    -0.53850288
    3 H                    1.0000     0.74827186     0.00000000    -0.53850288

      Atomic Mass
      -----------

      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)       9.2996205630

            Nuclear Dipole moment (a.u.)
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000    -1.4153285923

      Symmetry information
      --------------------

 Group name             C2v
 Group number             16
 Group order               4
 No. of unique centers     2

      Symmetry unique atoms

     1    2


                Final and change from initial internal coordinates
                --------------------------------------------------


                                Z-matrix (autoz)
                                --------

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value       Change
      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
    1 Stretch                  1     2                       0.94644   -0.10008
    2 Stretch                  1     3                       0.94644   -0.10008
    3 Bend                     2     1     3               104.48711   14.48711

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 H                |   1 O                |     1.78850  |     0.94644
    3 H                |   1 O                |     1.78850  |     0.94644
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          2
 ==============================================================================


 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    2 H                |   1 O                |   3 H                |   104.49
 ------------------------------------------------------------------------------
                            number of included internuclear angles:          1
 ==============================================================================


 Task  times  cpu:        1.5s     wall:        1.7s


                                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: 1625     1625     3.42e+04 6411     8662        0        0        0
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total:             1.08e+07 5.29e+06 3.85e+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: 64200 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	        20	        29
	current total bytes		         0	         0
	maximum total bytes		   1061440	  22509480
	maximum total K-bytes		      1062	     22510
	maximum total M-bytes		         2	        23


                                     CITATION
                                     --------
                Please cite the following reference when publishing
                           results obtained with NWChem:

                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
                        E. Apra, T.L. Windus, W.A. de Jong
                 "NWChem: a comprehensive and scalable open-source
                  solution for large scale molecular simulations"
                      Comput. Phys. Commun. 181, 1477 (2010)
                           doi:10.1016/j.cpc.2010.04.018

                              AUTHORS & CONTRIBUTORS
                              ----------------------
      E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
     M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
    J. Autschbach, F. Aquino, J. Mullin, 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:        1.5s     wall:        1.7s