compchem / compchem-importer / src / test / resources / h2o_631gs.nwo

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 argument  1 = h2o_631gs.nw



============================== echo of input deck ==============================
echo
start molecule

title "HF SCF calculation on water with 6-31G* basis"

geometry units angstrom
O      0.00000000     0.00000000     0.11726921
H      0.75698224     0.00000000    -0.46907685
H     -0.75698224     0.00000000    -0.46907685
end

basis
  O library 6-31g*
  H library 6-31g*
end

task scf
================================================================================


                                         
                                         


              Northwest Computational Chemistry Package (NWChem) 6.1
              ------------------------------------------------------


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

                              Copyright (c) 1994-2010
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute

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

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

            This software and its documentation were 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      = jmhts-MacBook-Air.local
    program       = nwchem
    date          = Sun Apr  1 13:56:19 2012

    compiled      = Sat_Mar_03_17:07:28_2012
    source        = /Users/jmht/Documents/quixote/nwchem/nwchem-src-2012-Mar-01
    nwchem branch = Development
    input         = h2o_631gs.nw
    prefix        = molecule.
    data base     = ./molecule.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
                                -------------------


                   HF SCF calculation on water with 6-31G* basis
                   ---------------------------------------------

 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     0.11726921
    2 H                    1.0000     0.75698224     0.00000000    -0.46907685
    3 H                    1.0000    -0.75698224     0.00000000    -0.46907685

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

      O                 15.994910
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)       9.1920946687

            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                       0.95751
    2 Stretch                  1     3                       0.95751
    3 Bend                     2     1     3               104.47845


            XYZ format geometry
            -------------------
     3
 geometry
 O                     0.00000000     0.00000000     0.11726921
 H                     0.75698224     0.00000000    -0.46907685
 H                    -0.75698224     0.00000000    -0.46907685

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 H                |   1 O                |     1.80943  |     0.95751
    3 H                |   1 O                |     1.80943  |     0.95751
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          2
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    2 H                |   1 O                |   3 H                |   104.48
 ------------------------------------------------------------------------------
                            number of included internuclear angles:          1
 ==============================================================================



                      Basis "ao basis" -> "" (cartesian)
                      -----
  O (Oxygen)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  5.48467170E+03  0.001831
  1 S  8.25234950E+02  0.013950
  1 S  1.88046960E+02  0.068445
  1 S  5.29645000E+01  0.232714
  1 S  1.68975700E+01  0.470193
  1 S  5.79963530E+00  0.358521

  2 S  1.55396160E+01 -0.110778
  2 S  3.59993360E+00 -0.148026
  2 S  1.01376180E+00  1.130767

  3 P  1.55396160E+01  0.070874
  3 P  3.59993360E+00  0.339753
  3 P  1.01376180E+00  0.727159

  4 S  2.70005800E-01  1.000000

  5 P  2.70005800E-01  1.000000

  6 D  8.00000000E-01  1.000000

  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.87311370E+01  0.033495
  1 S  2.82539370E+00  0.234727
  1 S  6.40121700E-01  0.813757

  2 S  1.61277800E-01  1.000000



 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                           6-31g*                  6       15   3s2p1d
 H                           6-31g*                  2        2   2s


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


                   HF SCF calculation on water with 6-31G* basis



  ao basis        = "ao basis"
  functions       =    19
  atoms           =     3
  closed shells   =     5
  open shells     =     0
  charge          =   0.00
  wavefunction    = RHF 
  input vectors   = atomic
  output vectors  = ./molecule.movecs
  use symmetry    = T
  symmetry adapt  = T


 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                           6-31g*                  6       15   3s2p1d
 H                           6-31g*                  2        2   2s


      Symmetry analysis of basis
      --------------------------

        a1         10
        a2          1
        b1          5
        b2          3


 Forming initial guess at       0.0s


      Superposition of Atomic Density Guess
      -------------------------------------

 Sum of atomic energies:         -75.75081731

      Non-variational initial energy
      ------------------------------

 Total energy =     -75.918936
 1-e energy   =    -121.729629
 2-e energy   =      36.618599
 HOMO         =      -0.470312
 LUMO         =       0.114726


      Symmetry analysis of molecular orbitals - initial
      -------------------------------------------------

  Numbering of irreducible representations: 

     1 a1          2 a2          3 b1          4 b2      

  Orbital symmetries:

     1 a1          2 a1          3 b1          4 a1          5 b2      
     6 a1          7 b1          8 b1          9 a1         10 b2      
    11 a1         12 b1         13 a1         14 a1         15 a2      


 Starting SCF solution at       0.1s



 ----------------------------------------------
         Quadratically convergent ROHF

 Convergence threshold     :          1.000E-04
 Maximum no. of iterations :           30
 Final Fock-matrix accuracy:          1.000E-07
 ----------------------------------------------


 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct =  0.0% #cached =100.0%


 Integral file          = ./molecule.aoints.0
 Record size in doubles =  65536        No. of integs per rec  =  43688
 Max. records in memory =      2        Max. records in file   = 150023
 No. of bits per label  =      8        No. of bits per value  =     64


              iter       energy          gnorm     gmax       time
             ----- ------------------- --------- --------- --------
                 1      -75.9747320880  8.31D-01  3.41D-01      0.1
                 2      -76.0080741434  1.84D-01  1.02D-01      0.1
                 3      -76.0103974428  4.08D-02  2.40D-02      0.1
                 4      -76.0105156776  1.64D-03  9.33D-04      0.1
                 5      -76.0105159183  2.31D-06  9.80D-07      0.1


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

         Total SCF energy =    -76.010515918328
      One-electron energy =   -123.049668244691
      Two-electron energy =     37.847057657707
 Nuclear repulsion energy =      9.192094668657

        Time for solution =      0.1s



       Symmetry analysis of molecular orbitals - final
       -----------------------------------------------

  Numbering of irreducible representations: 

     1 a1          2 a2          3 b1          4 b2      

  Orbital symmetries:

     1 a1          2 a1          3 b1          4 a1          5 b2      
     6 a1          7 b1          8 b1          9 a1         10 b2      
    11 a1         12 b1         13 a1         14 a1         15 a2      

             Final eigenvalues
             -----------------

              1      
    1  -20.5605
    2   -1.3417
    3   -0.7067
    4   -0.5710
    5   -0.4979
    6    0.2107
    7    0.3041
    8    1.0223
    9    1.1317
   10    1.1678
   11    1.1715
   12    1.3807
   13    1.4342
   14    2.0201
   15    2.0339

                       ROHF Final Molecular Orbital Analysis
                       -------------------------------------

 Vector    2  Occ=2.000000D+00  E=-1.341678D+00  Symmetry=a1
              MO Center= -1.6D-17,  6.3D-17, -5.6D-02, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.475872  1 O  s                  6      0.439425  1 O  s          
     1     -0.209688  1 O  s          

 Vector    3  Occ=2.000000D+00  E=-7.067015D-01  Symmetry=b1
              MO Center= -2.1D-17, -4.2D-37, -1.0D-01, r^2= 7.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.507572  1 O  px                 7      0.306615  1 O  px         
    16      0.230906  2 H  s                 18     -0.230906  3 H  s          

 Vector    4  Occ=2.000000D+00  E=-5.710391D-01  Symmetry=a1
              MO Center=  1.7D-16, -2.0D-17,  1.7D-01, r^2= 6.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.555341  1 O  pz                 9      0.403123  1 O  pz         
     6      0.325491  1 O  s                  2      0.164610  1 O  s          

 Vector    5  Occ=2.000000D+00  E=-4.979013D-01  Symmetry=b2
              MO Center=  3.9D-17,  2.1D-17,  9.8D-02, r^2= 6.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      0.639633  1 O  py                 8      0.511452  1 O  py         

 Vector    6  Occ=0.000000D+00  E= 2.106808D-01  Symmetry=a1
              MO Center=  0.0D+00,  1.8D-17, -6.5D-01, r^2= 2.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.414245  1 O  s                 17     -1.040910  2 H  s          
    19     -1.040910  3 H  s                  9     -0.508441  1 O  pz         
     5     -0.217316  1 O  pz         

 Vector    7  Occ=0.000000D+00  E= 3.040839D-01  Symmetry=b1
              MO Center= -5.6D-16,  1.5D-31, -6.2D-01, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17     -1.393942  2 H  s                 19      1.393942  3 H  s          
     7      0.833469  1 O  px                 3      0.329461  1 O  px         

 Vector    8  Occ=0.000000D+00  E= 1.022345D+00  Symmetry=b1
              MO Center=  1.9D-16, -6.0D-18, -4.8D-02, r^2= 1.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.838906  2 H  s                 18     -0.838906  3 H  s          
     7     -0.660200  1 O  px                17     -0.461185  2 H  s          
    19      0.461185  3 H  s                 12     -0.343162  1 O  dxz        

 Vector    9  Occ=0.000000D+00  E= 1.131716D+00  Symmetry=a1
              MO Center= -6.9D-16, -4.9D-18,  2.0D-01, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.637641  1 O  s                  2     -0.922552  1 O  s          
     9      0.705400  1 O  pz                16      0.551896  2 H  s          
    18      0.551896  3 H  s                 17     -0.476743  2 H  s          
    19     -0.476743  3 H  s                  5     -0.414790  1 O  pz         
    13     -0.388053  1 O  dyy               15     -0.317805  1 O  dzz        

 Vector   10  Occ=0.000000D+00  E= 1.167778D+00  Symmetry=b2
              MO Center= -8.8D-17,  2.7D-15,  1.1D-01, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      1.036057  1 O  py                 4     -0.962733  1 O  py         

 Vector   11  Occ=0.000000D+00  E= 1.171513D+00  Symmetry=a1
              MO Center=  6.1D-16, -2.9D-15, -3.4D-02, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.763201  1 O  pz                16      0.658242  2 H  s          
    18      0.658242  3 H  s                  6     -0.470200  1 O  s          
     9     -0.374557  1 O  pz                17     -0.355445  2 H  s          
    19     -0.355445  3 H  s                 10      0.249943  1 O  dxx        

 Vector   12  Occ=0.000000D+00  E= 1.380728D+00  Symmetry=b1
              MO Center= -4.0D-16, -7.4D-32,  5.7D-02, r^2= 1.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      1.536975  1 O  px                 3     -1.037222  1 O  px         
    17     -0.913963  2 H  s                 19      0.913963  3 H  s          

 Vector   13  Occ=0.000000D+00  E= 1.434167D+00  Symmetry=a1
              MO Center= -8.3D-17,  1.2D-16, -3.9D-01, r^2= 1.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      3.571124  1 O  s                  2     -1.417272  1 O  s          
     9     -1.175201  1 O  pz                17     -0.783617  2 H  s          
    19     -0.783617  3 H  s                 10     -0.644426  1 O  dxx        
     5      0.506756  1 O  pz                15     -0.402252  1 O  dzz        
    16     -0.323912  2 H  s                 18     -0.323912  3 H  s          

 Vector   14  Occ=0.000000D+00  E= 2.020094D+00  Symmetry=a1
              MO Center= -3.5D-17, -2.2D-18,  1.6D-01, r^2= 6.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    15      1.008721  1 O  dzz               10     -0.581191  1 O  dxx        
    13     -0.366144  1 O  dyy                6     -0.226974  1 O  s          

 Vector   15  Occ=0.000000D+00  E= 2.033876D+00  Symmetry=a2
              MO Center=  3.3D-16,  6.2D-18,  1.2D-01, r^2= 6.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.732051  1 O  dxy        


 center of mass
 --------------
 x =   0.00000000 y =   0.00000000 z =   0.09760123

 moments of inertia (a.u.)
 ------------------
           2.197735387303           0.000000000000           0.000000000000
           0.000000000000           6.322357589609           0.000000000000
           0.000000000000           0.000000000000           4.124622202307

  Mulliken analysis of the total density
  --------------------------------------

    Atom       Charge   Shell Charges
 -----------   ------   -------------------------------------------------------
    1 O    8     8.87   2.00  0.90  2.90  0.92  2.07  0.08
    2 H    1     0.57   0.46  0.10
    3 H    1     0.57   0.46  0.10

       Multipole analysis of the density wrt the origin
       ------------------------------------------------

     L   x y z        total         open         nuclear
     -   - - -        -----         ----         -------
     0   0 0 0     -0.000000      0.000000     10.000000

     1   1 0 0     -0.000000      0.000000      0.000000
     1   0 1 0     -0.000000      0.000000      0.000000
     1   0 0 1     -0.875704      0.000000      0.000000

     2   2 0 0     -3.072151      0.000000      4.092598
     2   1 1 0     -0.000000      0.000000      0.000000
     2   1 0 1      0.000000      0.000000      0.000000
     2   0 2 0     -5.373173      0.000000      0.000000
     2   0 1 1      0.000000      0.000000      0.000000
     2   0 0 2     -4.444080      0.000000      1.964381


 Parallel integral file used       1 records with       0 large values


 Task  times  cpu:        0.1s     wall:        0.2s
 Summary of allocated global arrays
-----------------------------------
  No active global arrays



                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:  307      307     3167     1391     1746        0        0        0     
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total:             1.28e+06 7.56e+05 4.33e+05 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: 39432 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	        18	        14
	current total bytes		         0	         0
	maximum total bytes		   1059848	  22509336
	maximum total K-bytes		      1060	     22510
	maximum total M-bytes		         2	        23


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





                                     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, R. Peverati, L. Pollack, M. Rosing,
          G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. Wong, Z. Zhang.

 Total times  cpu:        0.1s     wall:        0.2s
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