ARMCI configured for 4 cluster nodes. Network protocol is 'OpenIB Verbs API'.
All connections between all procs tested: SUCCESS
 argument  1 = spectrum-tddft.nw
                                         
                                         


             Northwest Computational Chemistry Package (NWChem) 5.1.1
             --------------------------------------------------------


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

                                         
                                         


                  COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999,
                2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008,
                                     2009, 2010
                        Pacific Northwest National Laboratory,
                             Battelle Memorial Institute.

                            >>> All Rights Reserved <<<


                                    DISCLAIMER
                                    ----------

            This material was prepared as an account of work sponsored
            by an agency of the United States Government.  Neither the
            United States Government nor the United States Department
            of Energy, nor Battelle, nor any of their employees, MAKES
            ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
            LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
            OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
            SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
            WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.


                                    LIMITED USE
                                    -----------

            This software (including any documentation) is being made
            available to you for your internal use only, solely for use
            in performance of work directly for the U.S. Federal
            Government or work under contracts with the U.S. Department
            of Energy or other U.S. Federal Government agencies.  This
            software is a version which has not yet been evaluated and
            cleared for commercialization.  Adherence to this notice
            may be necessary for the author, Battelle Memorial
            Institute, to successfully assert copyright in and
            commercialize this software. This software is not intended
            for duplication or distribution to third parties without
            the permission of the Manager of Software Products at
            Pacific Northwest National Laboratory, Richland,
            Washington, 99352.


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

            This software and its documentation were produced with
            Government support under Contract Number DE-AC05-76RL01830
            awarded by the United States Department of Energy.  The
            Government retains a paid-up non-exclusive, irrevocable
            worldwide license to reproduce, prepare derivative works,
            perform publicly and display publicly by or for the
            Government, including the right to distribute to other
            Government contractors.


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

    hostname      = cu1n152
    program       = /home/marat/codes/nwchem-dev-test/bin/LINUX64/nwchem
    date          = Thu Nov 18 12:50:17 2010

    compiled      = Mon_Nov_01_11:40:58_2010
    source        = /home/marat/codes/nwchem-dev-test
    nwchem branch = Development
    input         = spectrum-tddft.nw
    prefix        = h2o.
    data base     = ./perm/h2o.db
    status        = startup
    nproc         =       16
    time left     =  10929s



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

    heap      =   32768001 doubles =    250.0 Mbytes
    stack     =   32768001 doubles =    250.0 Mbytes
    global    =   65536000 doubles =    500.0 Mbytes (distinct from heap & stack)
    total     =  131072002 doubles =   1000.0 Mbytes
    verify    = yes
    hardfail  = no 


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

  0 permanent = ./perm
  0 scratch   = ./data




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


  library name resolved from: .nwchemrc
  library file name is: </home/marat/codes/nwchem-dev-test/src/basis/libraries/
 >
  


 Summary of "ao basis" -> "" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 *                        aug-cc-pvdz                 on all atoms 


 in qmmm_input:                     
 out of qmmm_input:                     
 ****************************************************
 *      NWChem QM/MM Interface Module               *
 *                                                  *
 *      Developed Marat Valiev 2004                 *
 ****************************************************
                    QM/MM Interface Parameters
                    --------------------------
 operation             task:operation        energy                                                        
 reference energy      qmmm:uqmatm               0.000000  <--- Warning zero value is not advisable !!!    
 bqzone radius         qmmm:bqzone              10.000000                                                  
 excluded bq's         qmmm:bq_exclude       none                                                          
 link atom type        qmmm:linkatm          hydrogens                                                     
 optimization method   qmmm:optimization     bfgs                                                          
 ecp on link atoms     qmmm:link_ecp         auto                                                          
 interface api         qmmm:interface        qm                                                            
 ------------------------------------------------------


 number of quantum atoms                        3
 Total number of Bq charges                      804
 Number of solute Bq charges                        0
 Number of solvent Bq charges                      804
 Total Bq charge:     0.000000000000000     
 Total number of active Bq charges                       804
 frozen_density,esp  F  F

                                 NWChem DFT Module
                                 -----------------


                      Basis "ao basis" -> "ao basis" (spherical)
                      -----
  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 S  2.97400000E-02  1.000000

  4 P  7.27000000E-01  1.000000

  5 P  1.41000000E-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 S  7.89600000E-02  1.000000

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

  6 P  2.75300000E-01  1.000000

  7 P  6.85600000E-02  1.000000

  8 D  1.18500000E+00  1.000000

  9 D  3.32000000E-01  1.000000



 Summary of "ao basis" -> "ao basis" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 H                        aug-cc-pvdz                5        9   3s2p
 O                        aug-cc-pvdz                9       23   4s3p2d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     3
          No. of electrons :    10
           Alpha electrons :     5
            Beta electrons :     5
          Charge           :     0
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: ***
          AO basis - number of functions:    41
                     number of shells:    19
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04

              XC Information
              --------------
                         B3LYP Method XC Potential
                     Hartree-Fock (Exact) Exchange  0.200          
                        Slater Exchange Functional  0.800 local    
                    Becke 1988 Exchange Functional  0.720 non-local
              Lee-Yang-Parr Correlation Functional  0.810          
                  VWN I RPA Correlation Functional  0.190 local    

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          H                   0.35       45          11.0       434
          O                   0.60       49           9.0       434
          Grid pruning is: on 
          Number of quadrature shells:   139
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        *** iters           *** iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho: 1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul: 1.00D-08

 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     

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

 Sum of atomic energies:         -75.76548395
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     

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

 Total energy =     -75.892795
 1-e energy   =    -121.659831
 2-e energy   =      36.454463
 HOMO         =      -0.518556
 LUMO         =       0.026569

 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
   Time after variat. SCF:      0.7
   Time prior to 1st pass:      0.7

 #quartets = 1.815D+04 #integrals = 3.657D+05 #direct =  0.0% #cached =100.0%


 Integral file          = ./data/h2o.aoints.00
 Record size in doubles =  65536        No. of integs per rec  =  43688
 Max. records in memory =      2        Max. records in file   = ******
 No. of bits per label  =      8        No. of bits per value  =     64


File balance: exchanges=     0  moved=     0  time=   0.0

 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     

 Grid_pts file          = ./data/h2o.gridpts.00
 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
 Max. records in memory =      3        Max. recs in file   =   6326272


           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):        0.00                   0
          Stack Space remaining (MW):       32.76            32756058

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1    -76.4446803300 -8.58D+01  2.00D-02  4.15D-01     1.0
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
 d= 0,ls=0.0,diis     2    -76.4175084719  2.72D-02  9.44D-03  7.62D-01     1.3
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
 d= 0,ls=0.0,diis     3    -76.4872465671 -6.97D-02  1.16D-03  1.23D-02     1.5
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
 d= 0,ls=0.0,diis     4    -76.4883556071 -1.11D-03  1.41D-04  1.57D-04     1.8
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
 d= 0,ls=0.0,diis     5    -76.4883708088 -1.52D-05  7.35D-06  2.36D-07     2.0
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
 d= 0,ls=0.0,diis     6    -76.4883708324 -2.36D-08  7.78D-07  2.62D-09     2.3
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     


         Total DFT energy =      -76.488370832419
      One electron energy =     -123.104575784047
           Coulomb energy =       46.621206454667
    Exchange-Corr. energy =       -9.317573946886
 Nuclear repulsion energy =        9.312572443847

 Numeric. integr. density =        9.999999554959

     Total iterative time =      1.6s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector    1  Occ=2.000000D+00  E=-1.918140D+01
              MO Center= -5.5D-01,  8.5D-01, -2.2D-02, r^2= 1.5D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    10     -1.004420  2 O  s          

 Vector    2  Occ=2.000000D+00  E=-1.034979D+00
              MO Center= -6.1D-01,  6.9D-01, -2.6D-02, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11     -0.453381  2 O  s                 12     -0.368877  2 O  s          
     1     -0.209486  1 H  s                 33     -0.201127  3 H  s          

 Vector    3  Occ=2.000000D+00  E=-5.468878D-01
              MO Center= -6.2D-01,  6.7D-01, -3.3D-02, r^2= 7.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16     -0.519730  2 O  pz                 1     -0.357445  1 H  s          
    33      0.349162  3 H  s                 19     -0.155862  2 O  pz         

 Vector    4  Occ=2.000000D+00  E=-4.315643D-01
              MO Center= -5.3D-01,  9.3D-01, -1.4D-02, r^2= 7.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    15     -0.520596  2 O  py                12     -0.300440  2 O  s          
    18     -0.300157  2 O  py                33      0.204645  3 H  s          
     1      0.199934  1 H  s                 14     -0.188400  2 O  px         
    13     -0.152214  2 O  s          

 Vector    5  Occ=2.000000D+00  E=-3.485203D-01
              MO Center= -5.6D-01,  8.3D-01, -2.1D-02, r^2= 7.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    14      0.587932  2 O  px                17      0.403393  2 O  px         
    15     -0.217621  2 O  py         

 Vector    6  Occ=0.000000D+00  E=-7.608873D-03
              MO Center= -7.6D-01,  2.9D-01,  1.1D-01, r^2= 7.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.538644  1 H  s                 35      0.500476  3 H  s          
    12     -0.413900  2 O  s                 13     -0.281697  2 O  s          
    34      0.280246  3 H  s                  2      0.171995  1 H  s          

 Vector    7  Occ=0.000000D+00  E= 4.686022D-02
              MO Center= -7.9D-01,  1.3D-01, -3.7D-01, r^2= 1.3D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    35     -2.525121  3 H  s                  3      2.344039  1 H  s          
    34     -0.534791  3 H  s                 22     -0.487055  2 O  pz         
     2      0.476938  1 H  s                 19     -0.203705  2 O  pz         
    13      0.183660  2 O  s                 40     -0.162330  3 H  py         
    16     -0.152771  2 O  pz         

 Vector    8  Occ=0.000000D+00  E= 1.050288D-01
              MO Center= -2.9D-01,  1.3D+00,  8.5D-02, r^2= 5.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      1.136283  2 O  py                20      0.834366  2 O  px         
    34      0.456676  3 H  s                  2      0.341662  1 H  s          
    22      0.225755  2 O  pz                12     -0.211213  2 O  s          
    15     -0.164197  2 O  py         

 Vector    9  Occ=0.000000D+00  E= 1.187262D-01
              MO Center= -5.7D-01,  1.0D+00, -4.5D-03, r^2= 5.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20     -0.984925  2 O  px                21      0.759042  2 O  py         
    17      0.220293  2 O  px                14      0.207893  2 O  px         
    35     -0.200979  3 H  s                 13      0.194285  2 O  s          
    22     -0.187966  2 O  pz                 2      0.167193  1 H  s          

 Vector   10  Occ=0.000000D+00  E= 1.274323D-01
              MO Center= -8.5D-01,  2.2D-01,  3.9D-01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13     -3.798900  2 O  s                  3      1.336780  1 H  s          
     2      0.950488  1 H  s                 34      0.885889  3 H  s          
    35      0.697722  3 H  s                 21      0.681136  2 O  py         
     9     -0.430466  1 H  pz                 8      0.342659  1 H  py         
    41      0.293677  3 H  pz                20      0.198109  2 O  px         

 Vector   11  Occ=0.000000D+00  E= 1.659431D-01
              MO Center= -5.8D-01,  7.5D-01, -1.2D-01, r^2= 1.1D+01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    35      2.920981  3 H  s                  3     -2.859411  1 H  s          
    22      2.733530  2 O  pz                34      1.828376  3 H  s          
     2     -1.637278  1 H  s                 41      0.327096  3 H  pz         
    20     -0.299308  2 O  px                 9      0.298462  1 H  pz         
     8     -0.288130  1 H  py                40      0.282566  3 H  py         

 Vector   12  Occ=0.000000D+00  E= 1.833582D-01
              MO Center= -6.5D-01,  5.7D-01, -1.4D-01, r^2= 4.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2     -1.778681  1 H  s                 13      1.461420  2 O  s          
    22      0.979060  2 O  pz                34      0.463924  3 H  s          
    21     -0.447457  2 O  py                35     -0.429558  3 H  s          
    19      0.328587  2 O  pz                 9     -0.319062  1 H  pz         
    16      0.292855  2 O  pz                41     -0.258766  3 H  pz         

 Vector   13  Occ=0.000000D+00  E= 2.188664D-01
              MO Center= -7.1D-01,  4.4D-01, -1.6D-01, r^2= 4.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13     -4.816376  2 O  s                 34      2.878142  3 H  s          
     2      2.173378  1 H  s                 21      0.922191  2 O  py         
     3      0.426409  1 H  s                  8      0.388912  1 H  py         
    40      0.366810  3 H  py                20      0.354801  2 O  px         
    12     -0.284177  2 O  s                 35      0.271815  3 H  s          

 Vector   14  Occ=0.000000D+00  E= 2.780008D-01
              MO Center= -7.7D-01,  2.9D-01,  6.9D-02, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      1.054750  1 H  px                39     -0.892296  3 H  px         
    13     -0.691946  2 O  s                  8     -0.567150  1 H  py         
    34      0.402426  3 H  s                 21      0.392565  2 O  py         
     2      0.309336  1 H  s                 40      0.220307  3 H  py         

 Vector   15  Occ=0.000000D+00  E= 3.002185D-01
              MO Center= -6.4D-01,  5.6D-01, -4.0D-02, r^2= 4.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    13     -3.907096  2 O  s                 34      2.181023  3 H  s          
     2      1.895110  1 H  s                 21      1.688287  2 O  py         
    40     -0.643315  3 H  py                18      0.594462  2 O  py         
     8     -0.546217  1 H  py                20      0.524371  2 O  px         
    41      0.476525  3 H  pz                 9     -0.473857  1 H  pz         

 Vector   16  Occ=0.000000D+00  E= 3.245633D-01
              MO Center= -7.1D-01,  4.4D-01, -1.8D-01, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    39      1.171219  3 H  px                20     -1.159981  2 O  px         
     7      0.974405  1 H  px                17     -0.515227  2 O  px         
    40     -0.373773  3 H  py                21      0.337124  2 O  py         
     8     -0.309800  1 H  py                13      0.184278  2 O  s          
    34     -0.181666  3 H  s                 18      0.152815  2 O  py         

 Vector   17  Occ=0.000000D+00  E= 4.634467D-01
              MO Center= -7.3D-01,  4.0D-01, -7.8D-02, r^2= 5.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      2.216330  1 H  pz                22     -2.090732  2 O  pz         
    41      2.006616  3 H  pz                 2     -1.092611  1 H  s          
    40     -1.062228  3 H  py                34      0.890594  3 H  s          
     8      0.868938  1 H  py                35     -0.848780  3 H  s          
     3      0.812837  1 H  s                 39     -0.595463  3 H  px         

 Vector   18  Occ=0.000000D+00  E= 5.223669D-01
              MO Center= -9.1D-01,  1.8D-01,  1.1D+00, r^2= 4.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      6.505850  1 H  s                 13     -4.083094  2 O  s          
     9     -2.623361  1 H  pz                34     -2.112115  3 H  s          
     8      1.869657  1 H  py                12     -1.869247  2 O  s          
     3      1.481828  1 H  s                 22     -1.450779  2 O  pz         
     7      0.969522  1 H  px                19     -0.867638  2 O  pz         

 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     

 center of mass
 --------------
 x =  -1.08989014 y =   1.49659240 z =  -0.04970680

 moments of inertia (a.u.)
 ------------------
           6.256185378915          -0.746398711701           0.404409626959
          -0.746398711701           4.557213760172          -0.050901922872
           0.404409626959          -0.050901922872           2.335825060747

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000

     1   1 0 0     -0.356476      5.442230      5.442230    -11.240937
     1   0 1 0     -0.999936     -7.515559     -7.515559     14.031181
     1   0 0 1     -0.117848      0.220434      0.220434     -0.558716

     2   2 0 0     -4.907718     -8.916488     -8.916488     12.925257
     2   1 1 0      0.956338      8.030344      8.030344    -15.104351
     2   1 0 1     -0.098743     -0.160367     -0.160367      0.221992
     2   0 2 0     -7.753316    -14.622035    -14.622035     21.490753
     2   0 1 1     -0.075640      0.335441      0.335441     -0.746521
     2   0 0 2     -3.137591     -3.686910     -3.686910      4.236229


 Parallel integral file used      16 records with       0 large values

                                NWChem TDDFT Module
                                -------------------


            General Information
            -------------------
           No. of orbitals :    82
            Alpha orbitals :    41
             Beta orbitals :    41
        Alpha frozen cores :     0
         Beta frozen cores :     0
     Alpha frozen virtuals :     0
      Beta frozen virtuals :     0
         Spin multiplicity :     1
    Number of AO functions :    41
        Use of symmetry is : off
      Symmetry adaption is : off
         Schwarz screening : 0.10D-07

              XC Information
              --------------
                  B3LYP Method XC Potential
              Hartree-Fock (Exact) Exchange   0.20          
                 Slater Exchange Functional   0.80 local    
             Becke 1988 Exchange Functional   0.72 non-local
       Lee-Yang-Parr Correlation Functional   0.81          
           VWN I RPA Correlation Functional   0.19 local    

             TDDFT Information
             -----------------
          Calculation type : TDDFT             
         Wavefunction type : Restricted singlets
          No. of electrons :    10
           Alpha electrons :     5
            Beta electrons :     5
              No. of roots :     4
          Max subspacesize :   180
            Max iterations :   100
               Target root :     1
           Target symmetry : none
      Symmetry restriction : off
                 Algorithm : Optimal
        Davidson threshold : 0.10D-03

            Memory Information
            ------------------
          Available GA space size is        1048474447 doubles
          Available MA space size is          32748061 doubles
          Length of a trial vector is          180
          Algorithm : Incore multiple tensor contraction
          Estimated peak GA usage is            191556 doubles
          Estimated peak MA usage is             11600 doubles

    4 smallest eigenvalue differences
--------------------------------------------------------
  No. Spin  Occ  Vir  Irrep   E(Vir)    E(Occ)   E(Diff)
--------------------------------------------------------
    1    1    5    6 a      -0.00761  -0.34852              9.28
    2    1    5    7 a       0.04686  -0.34852             10.76
    3    1    4    6 a      -0.00761  -0.43156             11.54
    4    1    5    8 a       0.10503  -0.34852             12.34
--------------------------------------------------------

  Entering Davidson iterations
  Restricted singlet excited states

  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
  ----  ------  ------  ---------  ---------  --------- 
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
    1      4       0     0.14E+00   0.10+100        0.7
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
    2     12       0     0.28E-01   0.59E-02        1.1
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
    3     20       0     0.78E-02   0.35E-03        1.2
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
    4     28       0     0.28E-02   0.36E-04        1.4
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
    5     36       0     0.96E-03   0.20E-05        1.4
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
    6     44       2     0.34E-03   0.29E-06        1.3
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
    7     48       2     0.13E-03   0.34E-07        1.2
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
 Nuclear repulsion energy =    9.013814297339000     
 Bq nuclear interaction energy =   0.2987581465078902     
    8     52       4     0.39E-04   0.46E-08        0.9
  ----  ------  ------  ---------  ---------  --------- 
  Convergence criterion met

  Ground state a      -76.488370832 a.u.

  -------------------------------------------------------
  Root  1 singlet a     0.295555558 a.u. (  8.0424794 eV)
  -------------------------------------------------------
     Transition Moments    X  0.55977   Y -0.20485   Z  0.06248
     Transition Moments   XX -1.31805  XY  0.94766  XZ -0.05945
     Transition Moments   YY -0.49957  YZ  0.05215  ZZ  0.00589
     Transition Moments  XXX  8.65360 XXY -2.60405 XXZ  0.18322
     Transition Moments  XYY  3.63949 XYZ -0.05902 XZZ  2.43369
     Transition Moments  YYY -3.29402 YYZ  0.30774 YZZ -0.89448
     Transition Moments  ZZZ  0.80767
     Dipole Oscillator Strength                          0.07078

     Occ.  5  a   ---  Virt.  6  a   -0.99554 X
     Occ.  5  a   ---  Virt. 10  a    0.09214 X
  -------------------------------------------------------
  Root  2 singlet a     0.355907137 a.u. (  9.6847301 eV)
  -------------------------------------------------------
     Transition Moments    X  0.05279   Y -0.01254   Z  0.00581
     Transition Moments   XX  0.03190  XY  0.08155  XZ -0.76374
     Transition Moments   YY -0.05768  YZ  0.28823  ZZ -0.16966
     Transition Moments  XXX  0.41554 XXY -0.10001 XXZ  1.92757
     Transition Moments  XYY  0.40321 XYZ -1.17490 XZZ  0.54032
     Transition Moments  YYY -0.34888 YYZ  0.61418 YZZ -0.24683
     Transition Moments  ZZZ  0.09552
     Dipole Oscillator Strength                          0.00071

     Occ.  5  a   ---  Virt.  7  a    0.98763 X
     Occ.  5  a   ---  Virt. 11  a    0.12094 X
     Occ.  5  a   ---  Virt. 12  a   -0.09085 X
  -------------------------------------------------------
  Root  3 singlet a     0.379324547 a.u. ( 10.3219505 eV)
  -------------------------------------------------------
     Transition Moments    X -0.22519   Y -0.60323   Z -0.01620
     Transition Moments   XX  0.27349  XY  0.47096  XZ -0.03730
     Transition Moments   YY -1.64440  YZ -0.07094  ZZ  0.23913
     Transition Moments  XXX -2.24712 XXY -2.60542 XXZ  0.03588
     Transition Moments  XYY  0.82168 XYZ  0.09145 XZZ -1.19971
     Transition Moments  YYY -9.49489 YYZ -0.17159 YZZ -2.16339
     Transition Moments  ZZZ -0.34530
     Dipole Oscillator Strength                          0.10491

     Occ.  4  a   ---  Virt.  6  a   -0.99381 X
     Occ.  4  a   ---  Virt. 10  a    0.07762 X
     Occ.  5  a   ---  Virt.  9  a   -0.06252 X
  -------------------------------------------------------
  Root  4 singlet a     0.402010128 a.u. ( 10.9392568 eV)
  -------------------------------------------------------
     Transition Moments    X -0.08349   Y  0.01194   Z  0.00614
     Transition Moments   XX -0.69164  XY -0.77750  XZ -0.15101
     Transition Moments   YY  0.58544  YZ -0.03469  ZZ -0.05077
     Transition Moments  XXX  1.82087 XXY  0.18329 XXZ  0.34175
     Transition Moments  XYY -3.12523 XYZ -0.24745 XZZ -0.20382
     Transition Moments  YYY  2.97854 YYZ -0.05794 YZZ -0.04838
     Transition Moments  ZZZ  0.02082
     Dipole Oscillator Strength                          0.00192

     Occ.  5  a   ---  Virt.  8  a    0.97224 X
     Occ.  5  a   ---  Virt.  9  a    0.17153 X
     Occ.  5  a   ---  Virt. 10  a    0.13615 X

              Target root =      1
          Target symmetry = none
      Ground state energy =    -76.488370832419
        Excitation energy =      0.295555558098
     Excited state energy =    -76.192815274321

 Bq nuclear interaction energy =   0.2987581465078902     
------------------------------------------------------------------------
 QM/MM Energy
------------------------------------------------------------------------
 quantum energy                       -76.192815274 (-.200044E+06  kjoule/mol)
 quantum energy adjusted              -76.192815274 (-.200044E+06  kjoule/mol)
 quantum energy internal              -76.141675174 (-.199910E+06  kjoule/mol)
 Bq-nuclear energy                      0.298758147 (0.784390E+03  kjoule/mol)
 Bq-electron energy                    -0.349898247 (-.918658E+03  kjoule/mol)
 classical energy                      -5.064898848 (-.132979E+05  kjoule/mol)
 total qmmm energy                    -81.257714123 (-.213342E+06  kjoule/mol)
------------------------------------------------------------------------


 Task  times  cpu:       11.6s     wall:       15.7s


                                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: 7754     7754     4.56e+04 1.18e+04 3.06e+04  260        0      441     
number of processes/call 1.52e+00 1.83e+00 1.57e+00 3.60e+00 0.00e+00
bytes total:             2.85e+07 3.07e+06 1.89e+07 2.62e+05 0.00e+00 3.53e+03
bytes remote:            1.97e+07 8.04e+05 1.57e+07 -3.74e+05 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 344848 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	        58	       134
	current total bytes		         0	         0
	maximum total bytes		 263553976	 492192168
	maximum total K-bytes		    263554	    492193
	maximum total M-bytes		       264	       493



                                  ACKNOWLEDGEMENT
                                  ---------------

            Please use the following acknowledgement where appropriate 
            for results obtained with NWChem:

            High Performance Computational Chemistry Group, "NWChem, A
            Computational Chemistry Package for Parallel Computers, 
            Version 5.1.1" (2008), Pacific Northwest National Laboratory,
            Richland, Washington 99352-0999, USA.


                                     CITATION
                                     --------

          Please use the following citation when publishing results
          obtained with NWChem:

          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, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
          R. J. Harrison, M. Dupuis, D. M. A. Smith, 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. van Lenthe, 
          A. Wong, and Z. Zhang,
          "NWChem, A Computational Chemistry Package for Parallel Computers, 
          Version 5.1.1" (2008),
                      Pacific Northwest National Laboratory,
                      Richland, Washington 99352-0999, USA.



 Total times  cpu:       11.6s     wall:       16.3s
