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compchem / compchem-test-harness / src / test / resources / benzene_321g_mp2.nwo

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 argument  1 = benzene_321g_mp2.nw



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

title "MP2 calculation on benzene with 3-21g basis"

geometry units angstrom
 C               0.000    1.390    0.000
 H               0.000    2.470    0.000
 C               1.204    0.695    0.000
 H               2.139    1.235    0.000
 C               0.000   -1.390    0.000
 H               0.000   -2.470    0.000
 C              -1.204   -0.695    0.000
 H              -2.139   -1.235    0.000
 C               1.204   -0.695    0.000
 H               2.139   -1.235    0.000
 C              -1.204    0.695    0.000
 H              -2.139    1.235    0.000
end

basis
  C library 3-21g
  H library 3-21g
end

task mp2
================================================================================


                                         
                                         


              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 14:08:47 2012

    compiled      = Sat_Mar_03_17:07:28_2012
    source        = /Users/jmht/Documents/quixote/nwchem/nwchem-src-2012-Mar-01
    nwchem branch = Development
    input         = benzene_321g_mp2.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
                                -------------------


                    MP2 calculation on benzene with 3-21g basis
                    -------------------------------------------

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

 D6H 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 C                    6.0000     0.98297015     0.98297015     0.00000000
    2 H                    1.0000     1.74651997     1.74651997     0.00000000
    3 C                    6.0000     1.34276220    -0.35979205     0.00000000
    4 H                    1.0000     2.38579064    -0.63927068     0.00000000
    5 C                    6.0000    -0.98297015    -0.98297015     0.00000000
    6 H                    1.0000    -1.74651997    -1.74651997     0.00000000
    7 C                    6.0000    -1.34276220     0.35979205     0.00000000
    8 H                    1.0000    -2.38579064     0.63927068     0.00000000
    9 C                    6.0000     0.35979205    -1.34276220     0.00000000
   10 H                    1.0000     0.63927068    -2.38579064     0.00000000
   11 C                    6.0000    -0.35979205     1.34276220     0.00000000
   12 H                    1.0000    -0.63927068     2.38579064     0.00000000

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

      C                 12.000000
      H                  1.007825


 Effective nuclear repulsion energy (a.u.)     204.1957873243

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

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

 Group name             D6h       
 Group number             30
 Group order              24
 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                       1.07982
    2 Stretch                  1     3                       1.39013
    3 Stretch                  1    11                       1.39013
    4 Stretch                  3     4                       1.07982
    5 Stretch                  3     9                       1.39013
    6 Stretch                  5     6                       1.07982
    7 Stretch                  5     7                       1.39013
    8 Stretch                  5     9                       1.39013
    9 Stretch                  7     8                       1.07982
   10 Stretch                  7    11                       1.39013
   11 Stretch                  9    10                       1.07982
   12 Stretch                 11    12                       1.07982
   13 Bend                     1     3     4               120.00000
   14 Bend                     1     3     9               120.00000
   15 Bend                     1    11     7               120.00000
   16 Bend                     1    11    12               120.00000
   17 Bend                     2     1     3               120.00000
   18 Bend                     2     1    11               120.00000
   19 Bend                     3     1    11               120.00000
   20 Bend                     3     9     5               120.00000
   21 Bend                     3     9    10               120.00000
   22 Bend                     4     3     9               120.00000
   23 Bend                     5     7     8               120.00000
   24 Bend                     5     7    11               120.00000
   25 Bend                     5     9    10               120.00000
   26 Bend                     6     5     7               120.00000
   27 Bend                     6     5     9               120.00000
   28 Bend                     7     5     9               120.00000
   29 Bend                     7    11    12               120.00000
   30 Bend                     8     7    11               120.00000
   31 Torsion                  1     3     9     5           0.00000
   32 Torsion                  1     3     9    10         180.00000
   33 Torsion                  1    11     7     5           0.00000
   34 Torsion                  1    11     7     8         180.00000
   35 Torsion                  2     1     3     4           0.00000
   36 Torsion                  2     1     3     9         180.00000
   37 Torsion                  2     1    11     7         180.00000
   38 Torsion                  2     1    11    12          -0.00000
   39 Torsion                  3     1    11     7           0.00000
   40 Torsion                  3     1    11    12         180.00000
   41 Torsion                  3     9     5     6         180.00000
   42 Torsion                  3     9     5     7          -0.00000
   43 Torsion                  4     3     1    11         180.00000
   44 Torsion                  4     3     9     5         180.00000
   45 Torsion                  4     3     9    10           0.00000
   46 Torsion                  5     7    11    12         180.00000
   47 Torsion                  6     5     7     8           0.00000
   48 Torsion                  6     5     7    11         180.00000
   49 Torsion                  6     5     9    10           0.00000
   50 Torsion                  7     5     9    10         180.00000
   51 Torsion                  8     7     5     9         180.00000
   52 Torsion                  8     7    11    12           0.00000
   53 Torsion                  9     3     1    11           0.00000
   54 Torsion                  9     5     7    11           0.00000


            XYZ format geometry
            -------------------
    12
 geometry
 C                     0.98297015     0.98297015     0.00000000
 H                     1.74651997     1.74651997     0.00000000
 C                     1.34276220    -0.35979205     0.00000000
 H                     2.38579064    -0.63927068     0.00000000
 C                    -0.98297015    -0.98297015     0.00000000
 H                    -1.74651997    -1.74651997     0.00000000
 C                    -1.34276220     0.35979205     0.00000000
 H                    -2.38579064     0.63927068     0.00000000
 C                     0.35979205    -1.34276220     0.00000000
 H                     0.63927068    -2.38579064     0.00000000
 C                    -0.35979205     1.34276220     0.00000000
 H                    -0.63927068     2.38579064     0.00000000

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 H                |   1 C                |     2.04057  |     1.07982
    3 C                |   1 C                |     2.62696  |     1.39013
    4 H                |   3 C                |     2.04057  |     1.07982
    6 H                |   5 C                |     2.04057  |     1.07982
    7 C                |   5 C                |     2.62696  |     1.39013
    8 H                |   7 C                |     2.04057  |     1.07982
    9 C                |   3 C                |     2.62696  |     1.39013
    9 C                |   5 C                |     2.62696  |     1.39013
   10 H                |   9 C                |     2.04057  |     1.07982
   11 C                |   1 C                |     2.62696  |     1.39013
   11 C                |   7 C                |     2.62696  |     1.39013
   12 H                |  11 C                |     2.04057  |     1.07982
 ------------------------------------------------------------------------------
                         number of included internuclear distances:         12
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    2 H                |   1 C                |   3 C                |   120.00
    2 H                |   1 C                |  11 C                |   120.00
    3 C                |   1 C                |  11 C                |   120.00
    1 C                |   3 C                |   4 H                |   120.00
    1 C                |   3 C                |   9 C                |   120.00
    4 H                |   3 C                |   9 C                |   120.00
    6 H                |   5 C                |   7 C                |   120.00
    6 H                |   5 C                |   9 C                |   120.00
    7 C                |   5 C                |   9 C                |   120.00
    5 C                |   7 C                |   8 H                |   120.00
    5 C                |   7 C                |  11 C                |   120.00
    8 H                |   7 C                |  11 C                |   120.00
    3 C                |   9 C                |   5 C                |   120.00
    3 C                |   9 C                |  10 H                |   120.00
    5 C                |   9 C                |  10 H                |   120.00
    1 C                |  11 C                |   7 C                |   120.00
    1 C                |  11 C                |  12 H                |   120.00
    7 C                |  11 C                |  12 H                |   120.00
 ------------------------------------------------------------------------------
                            number of included internuclear angles:         18
 ==============================================================================



                      Basis "ao basis" -> "" (cartesian)
                      -----
  C (Carbon)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.72256000E+02  0.061767
  1 S  2.59109000E+01  0.358794
  1 S  5.53335000E+00  0.700713

  2 S  3.66498000E+00 -0.395897
  2 S  7.70545000E-01  1.215840

  3 P  3.66498000E+00  0.236460
  3 P  7.70545000E-01  0.860619

  4 S  1.95857000E-01  1.000000

  5 P  1.95857000E-01  1.000000

  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  5.44717800E+00  0.156285
  1 S  8.24547000E-01  0.904691

  2 S  1.83192000E-01  1.000000



 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 C                           3-21g                   5        9   3s2p
 H                           3-21g                   2        2   2s


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


                    MP2 calculation on benzene with 3-21g basis



  ao basis        = "ao basis"
  functions       =    66
  atoms           =    12
  closed shells   =    21
  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
 ---------------- ------------------------------  ------  ---------------------
 C                           3-21g                   5        9   3s2p
 H                           3-21g                   2        2   2s


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

        a1g         7
        a1u         0
        a2g         2
        a2u         2
        b1g         0
        b1u         7
        b2g         2
        b2u         2
        e1g         4
        e1u        18
        e2g        18
        e2u         4


 Forming initial guess at       0.1s


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

 Sum of atomic energies:        -227.75976746

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

 Total energy =    -232.115780
 1-e energy   =    -709.201704
 2-e energy   =     272.890136
 HOMO         =      -0.289562
 LUMO         =       0.018227


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

  Numbering of irreducible representations: 

     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
     6 b1u         7 b2g         8 b2u         9 e1g        10 e1u     
    11 e2g        12 e2u     

  Orbital symmetries:

     1 a1g         2 e1u         3 e1u         4 b1u         5 e2g     
     6 e2g         7 a1g         8 e1u         9 e1u        10 e2g     
    11 e2g        12 a1g        13 b1u        14 b2u        15 e1u     
    16 e1u        17 a2u        18 e2g        19 e2g        20 e1g     
    21 e1g        22 e2u        23 e2u        24 a1g        25 b2g     
    26 e1u        27 e1u        28 e2g        29 e2g        30 b1u     
    31 e2g     


 Starting SCF solution at       0.2s



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

 Convergence threshold     :          1.000E-06
 Maximum no. of iterations :           30
 Final Fock-matrix accuracy:          1.000E-08
 ----------------------------------------------


 Integral file          = ./molecule.aoints.0
 Record size in doubles =  65536        No. of integs per rec  =  43688
 Max. records in memory =      6        Max. records in file   = 150023
 No. of bits per label  =      8        No. of bits per value  =     64


 #quartets = 3.768D+04 #integrals = 1.415D+05 #direct =  0.0% #cached =100.0%


              iter       energy          gnorm     gmax       time
             ----- ------------------- --------- --------- --------
                 1     -229.3689340264  7.25D-01  2.52D-01      0.3
                 2     -229.4183271268  8.55D-02  2.81D-02      0.4
                 3     -229.4189946732  3.44D-03  1.10D-03      0.5
                 4     -229.4189957398  1.73D-06  6.23D-07      0.6
                 5     -229.4189957398  3.59D-08  1.06D-08      0.6


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

         Total SCF energy =   -229.418995739758
      One-electron energy =   -712.791935611347
      Two-electron energy =    279.177152547324
 Nuclear repulsion energy =    204.195787324265

        Time for solution =      0.5s



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

  Numbering of irreducible representations: 

     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
     6 b1u         7 b2g         8 b2u         9 e1g        10 e1u     
    11 e2g        12 e2u     

  Orbital symmetries:

     1 b1u         2 e2g         3 e2g         4 e1u         5 e1u     
     6 a1g         7 a1g         8 e1u         9 e1u        10 e2g     
    11 e2g        12 a1g        13 b1u        14 b2u        15 e1u     
    16 e1u        17 a2u        18 e2g        19 e2g        20 e1g     
    21 e1g        22 e2u        23 e2u        24 a1g        25 e1u     
    26 e1u        27 e2g        28 e2g        29 b1u        30 b2g     
    31 e2g     

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

              1      
    1  -11.1784
    2  -11.1781
    3  -11.1781
    4  -11.1779
    5  -11.1779
    6  -11.1773
    7   -1.1539
    8   -1.0141
    9   -1.0141
   10   -0.8235
   11   -0.8235
   12   -0.7162
   13   -0.6379
   14   -0.6229
   15   -0.5906
   16   -0.5906
   17   -0.5064
   18   -0.4904
   19   -0.4904
   20   -0.3382
   21   -0.3382
   22    0.1496
   23    0.1496
   24    0.2548
   25    0.3223
   26    0.3223
   27    0.3693
   28    0.3693
   29    0.3722
   30    0.3722
   31    0.5054

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

 Vector    7  Occ=2.000000D+00  E=-1.153858D+00  Symmetry=a1g
              MO Center= -4.6D-17,  2.7D-17,  1.7D-38, r^2= 2.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.181824   1 C  s                17      0.181824   3 C  s         
    28      0.181824   5 C  s                39      0.181824   7 C  s         
    50      0.181824   9 C  s                61      0.181824  11 C  s         

 Vector    8  Occ=2.000000D+00  E=-1.014149D+00  Symmetry=e1u
              MO Center= -3.5D-18,  1.5D-16,  4.3D-35, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    50      0.298507   9 C  s                61     -0.298507  11 C  s         
    17      0.253805   3 C  s                39     -0.253805   7 C  s         

 Vector    9  Occ=2.000000D+00  E=-1.014149D+00  Symmetry=e1u
              MO Center= -9.6D-17,  1.1D-16,  4.0D-36, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.318877   1 C  s                28     -0.318877   5 C  s         
    17      0.198152   3 C  s                39     -0.198152   7 C  s         

 Vector   10  Occ=2.000000D+00  E=-8.234870D-01  Symmetry=e2g
              MO Center=  3.5D-17, -1.9D-16, -1.0D-34, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.341704   1 C  s                28      0.341704   5 C  s         
    50     -0.212073   9 C  s                61     -0.212073  11 C  s         
    15      0.170998   3 C  py               37     -0.170998   7 C  py        

 Vector   11  Occ=2.000000D+00  E=-8.234870D-01  Symmetry=e2g
              MO Center= -9.4D-17,  6.9D-17,  1.3D-37, r^2= 3.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.319723   3 C  s                39      0.319723   7 C  s         
    50     -0.272125   9 C  s                61     -0.272125  11 C  s         

 Vector   12  Occ=2.000000D+00  E=-7.162069D-01  Symmetry=a1g
              MO Center=  9.0D-17, -2.8D-17, -5.1D-35, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    14      0.162793   3 C  px               36     -0.162793   7 C  px        
    48     -0.162793   9 C  py               59      0.162793  11 C  py        

 Vector   13  Occ=2.000000D+00  E=-6.379312D-01  Symmetry=b1u
              MO Center=  4.2D-17,  0.0D+00, -3.8D-37, r^2= 5.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.194095   1 C  s                17     -0.194095   3 C  s         
    28     -0.194095   5 C  s                39      0.194095   7 C  s         
    50      0.194095   9 C  s                61     -0.194095  11 C  s         

 Vector   14  Occ=2.000000D+00  E=-6.228703D-01  Symmetry=b2u
              MO Center= -1.7D-16, -1.9D-17,  6.5D-53, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    15      0.237084   3 C  py               37      0.237084   7 C  py        
    47     -0.237084   9 C  px               58     -0.237084  11 C  px        
     3      0.173557   1 C  px                4     -0.173557   1 C  py        
    25      0.173557   5 C  px               26     -0.173557   5 C  py        

 Vector   15  Occ=2.000000D+00  E=-5.906325D-01  Symmetry=e1u
              MO Center= -5.2D-17, -1.1D-16, -8.4D-40, r^2= 4.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.186488   1 C  px               25      0.186488   5 C  px        
     4      0.176835   1 C  py               26      0.176835   5 C  py        
    10      0.152652   2 H  s                32     -0.152652   6 H  s         

 Vector   16  Occ=2.000000D+00  E=-5.906325D-01  Symmetry=e1u
              MO Center= -1.7D-16,  8.3D-17, -2.2D-36, r^2= 4.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    14      0.234428   3 C  px               36      0.234428   7 C  px        
    48     -0.214277   9 C  py               59     -0.214277  11 C  py        
    18      0.182022   3 C  px               40      0.182022   7 C  px        
    52     -0.165394   9 C  py               63     -0.165394  11 C  py        

 Vector   17  Occ=2.000000D+00  E=-5.063909D-01  Symmetry=a2u
              MO Center= -4.5D-17, -2.8D-17,  4.8D-34, r^2= 2.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.180502   1 C  pz               16      0.180502   3 C  pz        
    27      0.180502   5 C  pz               38      0.180502   7 C  pz        
    49      0.180502   9 C  pz               60      0.180502  11 C  pz        
     9      0.174737   1 C  pz               20      0.174737   3 C  pz        
    31      0.174737   5 C  pz               42      0.174737   7 C  pz        

 Vector   18  Occ=2.000000D+00  E=-4.904278D-01  Symmetry=e2g
              MO Center=  3.7D-16, -1.6D-16,  9.0D-36, r^2= 4.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8     -0.170059   1 C  py               15      0.169764   3 C  py        
    30      0.170059   5 C  py               37     -0.169764   7 C  py        
     7     -0.164102   1 C  px               29      0.164102   5 C  px        
    47     -0.161283   9 C  px               58      0.161283  11 C  px        
    10     -0.153121   2 H  s                32     -0.153121   6 H  s         

 Vector   19  Occ=2.000000D+00  E=-4.904278D-01  Symmetry=e2g
              MO Center=  2.1D-16, -5.6D-17,  9.5D-40, r^2= 4.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.182082   3 C  px               40     -0.182082   7 C  px        
    52      0.173872   9 C  py               63     -0.173872  11 C  py        
     3     -0.164753   1 C  px               25      0.164753   5 C  px        
     4      0.157210   1 C  py               26     -0.157210   5 C  py        
    47     -0.157699   9 C  px               58      0.157699  11 C  px        

 Vector   20  Occ=2.000000D+00  E=-3.382296D-01  Symmetry=e1g
              MO Center= -2.8D-17,  9.4D-49, -4.7D-24, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      0.282829   3 C  pz               42     -0.282829   7 C  pz        
    53      0.280245   9 C  pz               64     -0.280245  11 C  pz        
    16      0.233740   3 C  pz               38     -0.233740   7 C  pz        
    49      0.231605   9 C  pz               60     -0.231605  11 C  pz        

 Vector   21  Occ=2.000000D+00  E=-3.382296D-01  Symmetry=e1g
              MO Center=  2.1D-17,  2.8D-17,  8.4D-25, r^2= 3.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      0.325091   1 C  pz               31     -0.325091   5 C  pz        
     5      0.268667   1 C  pz               27     -0.268667   5 C  pz        
    53     -0.164783   9 C  pz               64      0.164783  11 C  pz        
    20      0.160308   3 C  pz               42     -0.160308   7 C  pz        

 Vector   22  Occ=0.000000D+00  E= 1.495912D-01  Symmetry=e2u
              MO Center= -1.4D-17, -1.7D-16,  1.0D-32, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    53      0.573419   9 C  pz               64      0.573419  11 C  pz        
    20     -0.449475   3 C  pz               42     -0.449475   7 C  pz        
    49      0.255694   9 C  pz               60      0.255694  11 C  pz        
    16     -0.200426   3 C  pz               38     -0.200426   7 C  pz        

 Vector   23  Occ=0.000000D+00  E= 1.495912D-01  Symmetry=e2u
              MO Center=  2.5D-16,  9.7D-17,  1.2D-16, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      0.590568   1 C  pz               31      0.590568   5 C  pz        
    20     -0.402622   3 C  pz               42     -0.402622   7 C  pz        
     5      0.263341   1 C  pz               27      0.263341   5 C  pz        
    53     -0.187945   9 C  pz               64     -0.187945  11 C  pz        
    16     -0.179534   3 C  pz               38     -0.179534   7 C  pz        

 Vector   24  Occ=0.000000D+00  E= 2.548148D-01  Symmetry=a1g
              MO Center=  4.9D-14, -7.9D-15,  1.0D-18, r^2= 8.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.735775   2 H  s                22      0.735775   4 H  s         
    33      0.735775   6 H  s                44      0.735775   8 H  s         
    55      0.735775  10 H  s                66      0.735775  12 H  s         
     6     -0.536286   1 C  s                17     -0.536286   3 C  s         
    28     -0.536286   5 C  s                39     -0.536286   7 C  s         

 Vector   25  Occ=0.000000D+00  E= 3.222826D-01  Symmetry=e1u
              MO Center= -2.0D-15, -1.2D-15, -1.4D-32, r^2= 8.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11     -1.130730   2 H  s                33      1.130730   6 H  s         
    22     -0.911654   4 H  s                44      0.911654   8 H  s         
     6      0.763918   1 C  s                28     -0.763918   5 C  s         
    17      0.615910   3 C  s                39     -0.615910   7 C  s         
    18      0.479766   3 C  px               40      0.479766   7 C  px        

 Vector   26  Occ=0.000000D+00  E= 3.222826D-01  Symmetry=e1u
              MO Center= -1.1D-15,  1.8D-15,  1.8D-31, r^2= 8.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    55     -1.179171  10 H  s                66      1.179171  12 H  s         
    50      0.796644   9 C  s                61     -0.796644  11 C  s         
    22     -0.779311   4 H  s                44      0.779311   8 H  s         
    52     -0.636546   9 C  py               63     -0.636546  11 C  py        
    17      0.526500   3 C  s                39     -0.526500   7 C  s         

 Vector   27  Occ=0.000000D+00  E= 3.693289D-01  Symmetry=e2g
              MO Center= -3.4D-16,  5.0D-16, -3.5D-17, r^2= 8.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      1.418586   3 C  s                39      1.418586   7 C  s         
    22     -1.185307   4 H  s                44     -1.185307   8 H  s         
    50     -1.027099   9 C  s                61     -1.027099  11 C  s         
    55      0.858198  10 H  s                66      0.858198  12 H  s         
    18      0.516137   3 C  px               40     -0.516137   7 C  px        

 Vector   28  Occ=0.000000D+00  E= 3.693289D-01  Symmetry=e2g
              MO Center= -3.3D-16, -6.1D-16, -6.6D-17, r^2= 8.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.412017   1 C  s                28      1.412017   5 C  s         
    11     -1.179818   2 H  s                33     -1.179818   6 H  s         
    50     -1.045047   9 C  s                61     -1.045047  11 C  s         
    55      0.873194  10 H  s                66      0.873194  12 H  s         
     8      0.468761   1 C  py               30     -0.468761   5 C  py        

 Vector   29  Occ=0.000000D+00  E= 3.721567D-01  Symmetry=b1u
              MO Center= -2.5D-16, -1.9D-15, -4.9D-33, r^2= 9.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.099712   2 H  s                22     -1.099712   4 H  s         
    33     -1.099712   6 H  s                44      1.099712   8 H  s         
    55      1.099712  10 H  s                66     -1.099712  12 H  s         
    18      0.983446   3 C  px               40      0.983446   7 C  px        
    52      0.983446   9 C  py               63      0.983446  11 C  py        

 Vector   30  Occ=0.000000D+00  E= 3.721982D-01  Symmetry=b2g
              MO Center=  1.5D-16, -2.5D-16, -2.5D-30, r^2= 3.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9     -0.635457   1 C  pz               20      0.635457   3 C  pz        
    31      0.635457   5 C  pz               42     -0.635457   7 C  pz        
    53     -0.635457   9 C  pz               64      0.635457  11 C  pz        
     5     -0.210034   1 C  pz               16      0.210034   3 C  pz        
    27      0.210034   5 C  pz               38     -0.210034   7 C  pz        

 Vector   31  Occ=0.000000D+00  E= 5.053900D-01  Symmetry=e2g
              MO Center=  2.9D-16,  3.0D-15, -1.5D-17, r^2= 4.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    50      1.667425   9 C  s                61      1.667425  11 C  s         
    17     -1.490048   3 C  s                39     -1.490048   7 C  s         
    52      1.427177   9 C  py               63     -1.427177  11 C  py        
    18      1.320803   3 C  px               40     -1.320803   7 C  px        
    55      0.777590  10 H  s                66      0.777590  12 H  s         


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

 moments of inertia (a.u.)
 ------------------
         314.302898978331           0.000000000000           0.000000000000
           0.000000000000         314.302898978332           0.000000000000
           0.000000000000           0.000000000000         628.605797956663

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

    Atom       Charge   Shell Charges
 -----------   ------   -------------------------------------------------------
    1 C    6     6.24   1.99  0.40  1.61  0.89  1.36
    2 H    1     0.76   0.47  0.29
    3 C    6     6.24   1.99  0.40  1.61  0.89  1.36
    4 H    1     0.76   0.47  0.29
    5 C    6     6.24   1.99  0.40  1.61  0.89  1.36
    6 H    1     0.76   0.47  0.29
    7 C    6     6.24   1.99  0.40  1.61  0.89  1.36
    8 H    1     0.76   0.47  0.29
    9 C    6     6.24   1.99  0.40  1.61  0.89  1.36
   10 H    1     0.76   0.47  0.29
   11 C    6     6.24   1.99  0.40  1.61  0.89  1.36
   12 H    1     0.76   0.47  0.29

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

     L   x y z        total         open         nuclear
     -   - - -        -----         ----         -------
     0   0 0 0     -0.000000      0.000000     42.000000

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

     2   2 0 0    -23.390811      0.000000    189.574533
     2   1 1 0     -0.000000      0.000000     -0.000000
     2   1 0 1      0.000000      0.000000      0.000000
     2   0 2 0    -23.390811      0.000000    189.574533
     2   0 1 1     -0.000000      0.000000      0.000000
     2   0 0 2    -30.574033      0.000000      0.000000


 Parallel integral file used       4 records with       0 large values

                   NWChem MP2 Semi-direct Energy/Gradient Module
                   ---------------------------------------------


                    MP2 calculation on benzene with 3-21g basis


  Basis functions       =     66
  Molecular orbitals    =     66
  Frozen core           =      0
  Frozen virtuals       =      0
  Active alpha occupied =     21
  Active beta occupied  =     21
  Active alpha virtual  =     45
  Active beta virtual   =     45
  Use MO symmetry       = F
  Use skeleton AO sym   = T

  AO/Fock/Back tols     =   1.0D-09  1.0D-09  1.0D-09

 GA uses MA = F    GA memory limited = T

 Available: 
  local mem=  1.15D+07
 global mem=  2.62D+07
 local disk=  1.09D+07
   1 passes of  21:         261110                      17561                   2098740.

 Semi-direct pass number   1 of   1  for RHF alpha+beta  at        0.8s
Node 0 wrote     16.4 Mb in      2.3 s     Agg I/O rate:     7.3 Mb/s
 Done moints_semi at        4.4s
 Done maket at        4.7s
 Done multipass loop at        4.7s


          -------------------------------------------
          SCF energy                -229.418995739758
          Correlation energy          -0.527066770452
          Singlet pairs               -0.327937127119
          Triplet pairs               -0.199129643333
          Total MP2 energy          -229.946062510210
          -------------------------------------------

 -----------------------
 Performance information
 -----------------------

 Timer overhead =  5.14D-07 seconds/call

               Nr. of calls         CPU time (s)                 Wall time (s)                GFlops
             ---------------    -------------------     ------------------------------   -------------------
Name         Min   Avg   Max    Min     Avg     Max     Min     Avg     Max   Mx/calls   Min     Max     Sum
mp2: moin     1     1     1    3.6     3.6     3.6      3.6     3.6     3.6     3.6      0.0     0.0     0.0   
mp2: make     1     1     1   0.28    0.28    0.28     0.28    0.28    0.28    0.28      0.0     0.0     0.0   
mp2: tota     1     1     1    3.9     3.9     3.9      3.9     3.9     3.9     3.9      0.0     0.0     0.0   

 The average no. of pstat calls per process was 3.00D+00
 with a timing overhead of 1.54D-06s


 Task  times  cpu:        4.5s     wall:        4.6s
 Summary of allocated global arrays
-----------------------------------
  No active global arrays



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

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:  388      388     1.11e+05 6.98e+04 1.61e+05    0        0        0     
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total:             3.70e+07 3.45e+07 3.60e+07 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: 750096 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	        22
	current total bytes		         0	         0
	maximum total bytes		   3172680	  22510680
	maximum total K-bytes		      3173	     22511
	maximum total M-bytes		         4	        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.

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