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Dalton input/output files on Monolith

Warning! The input files are formatted.


Input file: xxxx.dal

**DALTON INPUT
.RUN WAVE FUNCTION
.PARALLEL
**WAVE FUNCTION
.HF
*END OF


Input file: yyyy.mol

BASIS
cc-pVDZ
Thiophene
----------
    3    2  X  Y   A
      16.0    1
S    0.000000    0.000000    1.198638
       6.0    2
C    0.000000    1.243024   -0.010683
C    0.000000    0.715224   -1.272668
       1.0    2
H    0.000000    1.319531   -2.173349
H    0.000000    2.283992    0.284349


Output file: xxxx_yyyy.out

    ******************************************************************
    ***********  DALTON - An electronic structure program  ***********
    ******************************************************************

            This is output from DALTON (Release 1.2.1, November 2001)

                          Principal authors:

            Trygve Helgaker,       University of Oslo,         Norway 
            Hans Joergen Jensen,   SDU - Odense University,    Denmark
            Poul Joergensen,       Aarhus University,          Denmark
            Jeppe Olsen,           Aarhus University,          Denmark
            Kenneth Ruud,          San Diego Superc. Center,   USA    
            Hans Aagren,           KTH Stockholm,              Sweden 

                          Contributors:

            Alexander A. Auer,     University of Mainz,        Germany
            Keld L. Bak,           UNI-C,                      Denmark
            Vebjoern Bakken,       University of Oslo,         Norway 
            Ove Christiansen,      University of Lund,         Sweden 
            Sonia Coriani,         University of Trieste,      Italy  
            Paal Dahle,            University of Oslo,         Norway 
            Erik K. Dalskov,       UNI-C,                      Denmark
            Thomas Enevoldsen,     SDU - Odense University,    Denmark
            Berta Fernandez,       U.of Santiago de Compostela,Spain  
            Christof Haettig,      Forschungszentrum Karlsruhe,Germany
            Kasper Hald,           Aarhus University,          Denmark
            Asger Halkier,         Aarhus University,          Denmark
            Hanne Heiberg,         University of Oslo,         Norway 
            Hinne Hettema,         University of Auckland,     NZ     
            Dan Jonsson,           San Diego Superc. Center,   USA    
            Sheela Kirpekar,       SDU - Odense University,    Denmark
            Rika Kobayashi,        Cambridge University,       England
            Henrik Koch,           SDU - Odense University,    Denmark
            Kurt V.Mikkelsen,      University of Copenhagen,   Denmark
            Patrick Norman,        University of Linkoeping,   Sweden 
            Thomas B. Pedersen,    U.of Santiago de Compostela,Spain  
            Martin J. Packer,      University of Sheffield,    UK     
            Torgeir A. Ruden,      University of Oslo,         Norway 
            Alfredo Sanchez,       University of Valencia,     Spain  
            Trond Saue,            University of Toulouse,     France 
            Stephan P. A. Sauer,   University of Copenhagen,   Denmark
            Bernd Schimmelpfennig, KTH Stockholm,              Sweden 
            K. O. Sylvester-Hvid,  University of Copenhagen,   Denmark
            Peter R.Taylor,        San Diego Superc. Center,   USA    
            Olav Vahtras,          PDC, Stockholm,             Sweden 

------------------------------------------------------------------------


     NOTE:
      
     This is an experimental code for the evaluation of molecular
     properties using (MC)SCF wave functions. The authors accept no
     responsibility for the performance of the code or for the
     correctness of the results.
      
     The code (in whole or part) is provided under a license and
     is not to be reproduced for further distribution without
     the written permission of the authors or their representatives.
     See licence agreement for further information.
      
     If results obtained with this code are published, an
     appropriate citation would be:
      
     "Dalton, a molecular electronic structure program, Release 1.2
     (2001), written by T. Helgaker, H. J. Aa. Jensen, P. Joergensen,
     J. Olsen, K. Ruud, H. Aagren, A.A. Auer, K.L. Bak, V. Bakken,
     O. Christiansen, S. Coriani, P. Dahle, E. K. Dalskov,
     T. Enevoldsen, B. Fernandez, C. Haettig, K. Hald, A. Halkier,
     H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi,
     H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer,
     T. B. Pedersen, T. A. Ruden, A. Sanchez, T. Saue, S. P. A. Sauer,
     B. Schimmelpfennig, K. O. Sylvester-Hvid, P. R. Taylor,
     and O. Vahtras"

 
     Date and time (Linux)  : Fri May 28 13:43:17 2004
     Host name              : n194                                    

 <<<<<<<<<< OUTPUT FROM GENERAL INPUT PROCESSING >>>>>>>>>>


 Default print level:        0

    Parallel calculation using MPI
    Integral sections will be executed
    Wave function sections will be executed
    Slaves are : n193                
                 n194                
                 n193                
    Starting in Integral Section -



 *************************************************************************
 ****************** Output from HERMIT input processing ******************
 *************************************************************************



 *************************************************************************
 ****************** Output from READIN input processing ******************
 *************************************************************************



  Title Cards
  -----------

  Thiophene                                                               
  ----------                                                              

  Coordinates are entered in Angstroms and converted to atomic units.
          - Conversion factor : 1 bohr = 0.52917721 A


  Symmetry Operations
  -------------------

  Symmetry operations: 2



                      SYMGRP:Point group information
                      ------------------------------

Point group: C2v

   * The point group was generated by:

      Reflection in the yz-plane
      Reflection in the xz-plane

   * Group multiplication table

        |  E   C2z  Oxz  Oyz
   -----+--------------------
     E  |  E 
    C2z | C2z   E 
    Oxz | Oxz  Oyz   E 
    Oyz | Oyz  Oxz  C2z   E 

   * Character table

        |  E   C2z  Oxz  Oyz
   -----+--------------------
    A1  |   1    1    1    1
    B1  |   1   -1    1   -1
    B2  |   1   -1   -1    1
    A2  |   1    1   -1   -1

   * Direct product table

        | A1   B1   B2   A2 
   -----+--------------------
    A1  | A1 
    B1  | B1   A1 
    B2  | B2   A2   A1 
    A2  | A2   B2   B1   A1 


  Atoms and basis sets
  --------------------

  Number of atom types:     3
  Total number of atoms:    9

  Basis set used is "cc-pVDZ" from the basis set library.

  label    atoms   charge   prim    cont     basis   
  ----------------------------------------------------------------------
  S           1      16      41      18      [12s8p1d|4s3p1d]                             
  C           2       6      26      14      [9s4p1d|3s2p1d]                              
  C           2       6      26      14      [9s4p1d|3s2p1d]                              
  H           2       1       7       5      [4s1p|2s1p]                                  
  H           2       1       7       5      [4s1p|2s1p]                                  
  ----------------------------------------------------------------------
  total:      9      44     173      94
  ----------------------------------------------------------------------
  Spherical harmonic basis used.

  Threshold for integrals:  1.00D-15


  Cartesian Coordinates
  ---------------------

  Total number of coordinates: 27


   1   S        x      0.0000000000
   2            y      0.0000000000
   3            z      2.2650975537

   4   C    1   x      0.0000000000
   5            y      2.3489749379
   6            z     -0.0201879443

   7   C    2   x      0.0000000000
   8            y     -2.3489749379
   9            z     -0.0201879443

  10   C    1   x      0.0000000000
  11            y      1.3515774844
  12            z     -2.4049939794

  13   C    2   x      0.0000000000
  14            y     -1.3515774844
  15            z     -2.4049939794

  16   H    1   x      0.0000000000
  17            y      2.4935522152
  18            z     -4.1070344034

  19   H    2   x      0.0000000000
  20            y     -2.4935522152
  21            z     -4.1070344034

  22   H    1   x      0.0000000000
  23            y      4.3161193721
  24            z      0.5373417365

  25   H    2   x      0.0000000000
  26            y     -4.3161193721
  27            z      0.5373417365



  Symmetry Coordinates
  --------------------

  Number of coordinates in each symmetry:   9  5  9  4


  Symmetry 1

   1   S     z    3
   2   C     y    [  5  -   8 ]/2
   3   C     z    [  6  +   9 ]/2
   4   C     y    [ 11  -  14 ]/2
   5   C     z    [ 12  +  15 ]/2
   6   H     y    [ 17  -  20 ]/2
   7   H     z    [ 18  +  21 ]/2
   8   H     y    [ 23  -  26 ]/2
   9   H     z    [ 24  +  27 ]/2


  Symmetry 2

  10   S     x    1
  11   C     x    [  4  +   7 ]/2
  12   C     x    [ 10  +  13 ]/2
  13   H     x    [ 16  +  19 ]/2
  14   H     x    [ 22  +  25 ]/2


  Symmetry 3

  15   S     y    2
  16   C     y    [  5  +   8 ]/2
  17   C     z    [  6  -   9 ]/2
  18   C     y    [ 11  +  14 ]/2
  19   C     z    [ 12  -  15 ]/2
  20   H     y    [ 17  +  20 ]/2
  21   H     z    [ 18  -  21 ]/2
  22   H     y    [ 23  +  26 ]/2
  23   H     z    [ 24  -  27 ]/2


  Symmetry 4

  24   C     x    [  4  -   7 ]/2
  25   C     x    [ 10  -  13 ]/2
  26   H     x    [ 16  -  19 ]/2
  27   H     x    [ 22  -  25 ]/2


   Interatomic separations (in Angstroms):
   ---------------------------------------

            S           C  1        C  2        C  1        C  2        H  1

   S       0.000000
   C  1    1.734234    0.000000
   C  2    1.734234    2.486048    0.000000
   C  1    2.572722    1.367910    2.329666    0.000000
   C  2    2.572722    2.329666    1.367910    1.430448    0.000000
   H  1    3.620975    2.164019    3.353179    1.084626    2.225186    0.000000
   H  2    3.620975    3.353179    2.164019    2.225186    1.084626    2.639062
   H  1    2.460192    1.081970    3.539334    2.210279    3.379290    2.640164
   H  2    2.460192    3.539334    1.081970    3.379290    2.210279    4.361841

            H  2        H  1        H  2

   H  2    0.000000
   H  1    4.361841    0.000000
   H  2    2.640164    4.567984    0.000000




  Bond distances (angstroms):
  ---------------------------

                  atom 1     atom 2                           distance
                  ------     ------                           --------
  bond distance:    C  1       S                              1.734234
  bond distance:    C  2       S                              1.734234
  bond distance:    C  1       C  1                           1.367910
  bond distance:    C  2       C  2                           1.367910
  bond distance:    C  2       C  1                           1.430448
  bond distance:    H  1       C  1                           1.084626
  bond distance:    H  2       C  2                           1.084626
  bond distance:    H  1       C  1                           1.081970
  bond distance:    H  2       C  2                           1.081970


  Bond angles (degrees):
  ----------------------

                  atom 1     atom 2     atom 3                   angle
                  ------     ------     ------                   -----
  bond angle:       C  1       S          C  2                  91.575
  bond angle:       S          C  1       C  1                 111.516
  bond angle:       S          C  1       H  1                 119.964
  bond angle:       C  1       C  1       H  1                 128.520
  bond angle:       S          C  2       C  2                 111.516
  bond angle:       S          C  2       H  2                 119.964
  bond angle:       C  2       C  2       H  2                 128.520
  bond angle:       C  1       C  1       C  2                 112.696
  bond angle:       C  1       C  1       H  1                 123.444
  bond angle:       C  2       C  1       H  1                 123.859
  bond angle:       C  2       C  2       C  1                 112.696
  bond angle:       C  2       C  2       H  2                 123.444
  bond angle:       C  1       C  2       H  2                 123.859


  Nuclear repulsion energy :  201.738122187429


  Symmetry Orbitals
  -----------------

  Number of orbitals in each symmetry:         37  14  32  11


  Symmetry  A1 ( 1)

    1     S        1s         1
    2     S        1s         2
    3     S        1s         3
    4     S        1s         4
    5     S        2pz        7
    6     S        2pz       10
    7     S        2pz       13
    8     S        3d0       16
    9     S        3d2+      18
   10     C        1s        19  +  20
   11     C        1s        21  +  22
   12     C        1s        23  +  24
   13     C        2py       27  -  28
   14     C        2pz       29  +  30
   15     C        2py       33  -  34
   16     C        2pz       35  +  36
   17     C        3d1-      39  -  40
   18     C        3d0       41  +  42
   19     C        3d2+      45  +  46
   20     C        1s        47  +  48
   21     C        1s        49  +  50
   22     C        1s        51  +  52
   23     C        2py       55  -  56
   24     C        2pz       57  +  58
   25     C        2py       61  -  62
   26     C        2pz       63  +  64
   27     C        3d1-      67  -  68
   28     C        3d0       69  +  70
   29     C        3d2+      73  +  74
   30     H        1s        75  +  76
   31     H        1s        77  +  78
   32     H        2py       81  -  82
   33     H        2pz       83  +  84
   34     H        1s        85  +  86
   35     H        1s        87  +  88
   36     H        2py       91  -  92
   37     H        2pz       93  +  94


  Symmetry  B1 ( 2)

   38     S        2px        5
   39     S        2px        8
   40     S        2px       11
   41     S        3d1+      17
   42     C        2px       25  +  26
   43     C        2px       31  +  32
   44     C        3d2-      37  -  38
   45     C        3d1+      43  +  44
   46     C        2px       53  +  54
   47     C        2px       59  +  60
   48     C        3d2-      65  -  66
   49     C        3d1+      71  +  72
   50     H        2px       79  +  80
   51     H        2px       89  +  90


  Symmetry  B2 ( 3)

   52     S        2py        6
   53     S        2py        9
   54     S        2py       12
   55     S        3d1-      15
   56     C        1s        19  -  20
   57     C        1s        21  -  22
   58     C        1s        23  -  24
   59     C        2py       27  +  28
   60     C        2pz       29  -  30
   61     C        2py       33  +  34
   62     C        2pz       35  -  36
   63     C        3d1-      39  +  40
   64     C        3d0       41  -  42
   65     C        3d2+      45  -  46
   66     C        1s        47  -  48
   67     C        1s        49  -  50
   68     C        1s        51  -  52
   69     C        2py       55  +  56
   70     C        2pz       57  -  58
   71     C        2py       61  +  62
   72     C        2pz       63  -  64
   73     C        3d1-      67  +  68
   74     C        3d0       69  -  70
   75     C        3d2+      73  -  74
   76     H        1s        75  -  76
   77     H        1s        77  -  78
   78     H        2py       81  +  82
   79     H        2pz       83  -  84
   80     H        1s        85  -  86
   81     H        1s        87  -  88
   82     H        2py       91  +  92
   83     H        2pz       93  -  94


  Symmetry  A2 ( 4)

   84     S        3d2-      14
   85     C        2px       25  -  26
   86     C        2px       31  -  32
   87     C        3d2-      37  +  38
   88     C        3d1+      43  -  44
   89     C        2px       53  -  54
   90     C        2px       59  -  60
   91     C        3d2-      65  +  66
   92     C        3d1+      71  -  72
   93     H        2px       79  -  80
   94     H        2px       89  -  90

  Symmetries of electric field:  B1 (2)  B2 (3)  A1 (1)

  Symmetries of magnetic field:  B2 (3)  B1 (2)  A2 (4)


 ************************************************************************
 ************************** Output from HERINT **************************
 ************************************************************************


 >>> Time used in ONEDRV is   0.07 seconds


 >>> Time used in OVERLA is   0.05 seconds


 >>> Time used in GABGEN is   0.10 seconds

 >>>> Total CPU  time used in HERMIT:   0.26 seconds
 >>>> Total wall time used in HERMIT:   0.00 seconds

- End of Integral Section
     Starting Wave Function Section -

 **********************************************************************
 *SIRIUS* a direct, restricted step, second order MCSCF program       *
 **********************************************************************

 
     Date and time (Linux)  : Fri May 28 13:43:18 2004
     Host name              : n194                                    

 Title lines from integral program:
     Thiophene                                                               
     ----------                                                              

 Print level on unit LUPRI =   2 is   0
 Print level on unit LUW4  =   2 is   5

     Restricted, closed shell Hartree-Fock calculation.

               Fock matrices are calculated directly and in parallel
               without use of integrals on disk.

 Initial molecular orbitals are obtained according to
 ".MOSTART HUCKEL" input option.

     Wave function specification
     ============================
     Number of closed shell electrons         44
     Number of electrons in active shells      0
     Number of active orbitals                 0
     Total number of orbitals                 94

     Spin multiplicity                         1
     Total number of symmetries                4
     Reference state symmetry                  1

     Orbital specifications
     ======================
     Abelian symmetry species           1   2   3   4
                                       --  --  --  --
     Total number of orbitals          37  14  32  11
     Number of basis functions         37  14  32  11

      ** Automatic occupation of RHF orbitals **
      -- Initial occupation of symmetries is determined from Huckel guess.                    
      -- Initial occupation of symmetries is : --

     Occupied HF orbitals              11   3   7   1

     Maximum number of Fock  iterations       0
     Maximum number of DIIS  iterations      30
     Maximum number of QC-HF iterations      15
     Threshold for HF convergence      1.00D-06


 >>>>> DIIS optimization of Hartree-Fock <<<<<

 C1-DIIS algorithm; max error vectors =   10

 Automatic occupation of symmetries with  44 electrons.

 Iter     Total energy    Error norm  Delta(E)    HF occupation
 -----------------------------------------------------------------------------
 Screening settings in next iteration (IFTHRS/DIFDEN)    7    T


             +------------------------------------------------+
             ! Overall statistics for distribution of batches !
             +------------------------------------------------+

         Nodename    Batches    CPU time    Wall time    Efficiency
         --------    -------    --------    ---------    ----------

         n193           29          2.10         2.00      105.00
         n194           30          2.18         2.00      109.00
         n193           32          2.12         2.00      106.00

>>>> Total CPU  time used in NODES  so far   :   00:00:06
>>>> Total wall time used in PARDRV so far   :   00:00:02
* Screening statistics:
           Step1        Step2        Coulomb      Exchange
PARDRV        3.01%       52.06%        0.15%        0.28%
   1   -550.340103649027   6.15D+00  -5.50D+02   11  3  7  1
 Screening settings in next iteration (IFTHRS/DIFDEN)    7    T


             +------------------------------------------------+
             ! Overall statistics for distribution of batches !
             +------------------------------------------------+

         Nodename    Batches    CPU time    Wall time    Efficiency
         --------    -------    --------    ---------    ----------

         n193           31          2.13         2.00      106.50
         n194           33          2.12         2.00      106.00
         n193           27          2.13         2.00      106.50

>>>> Total CPU  time used in NODES  so far   :   00:00:13
>>>> Total wall time used in PARDRV so far   :   00:00:04
* Screening statistics:
           Step1        Step2        Coulomb      Exchange
PARDRV        2.21%       52.44%        0.08%        0.04%
   2   -551.232741602574   1.08D+00  -8.93D-01   11  3  7  1
 Screening settings in next iteration (IFTHRS/DIFDEN)    9    F


             +------------------------------------------------+
             ! Overall statistics for distribution of batches !
             +------------------------------------------------+

         Nodename    Batches    CPU time    Wall time    Efficiency
         --------    -------    --------    ---------    ----------

         n193           29          2.13         2.00      106.50
         n194           31          2.13         2.00      106.50
         n193           31          2.12         2.00      106.00

>>>> Total CPU  time used in NODES  so far   :   00:00:19
>>>> Total wall time used in PARDRV so far   :   00:00:06
* Screening statistics:
           Step1        Step2        Coulomb      Exchange
PARDRV        1.40%       48.63%        0.01%        0.00%
   3   -551.300458814271   5.26D-01  -6.77D-02   11  3  7  1
 Screening settings in next iteration (IFTHRS/DIFDEN)    9    T


             +------------------------------------------------+
             ! Overall statistics for distribution of batches !
             +------------------------------------------------+

         Nodename    Batches    CPU time    Wall time    Efficiency
         --------    -------    --------    ---------    ----------

         n193           30          2.12         2.00      106.00
         n194           31          2.11         2.00      105.50
         n193           30          2.11         2.00      105.50

>>>> Total CPU  time used in NODES  so far   :   00:00:25
>>>> Total wall time used in PARDRV so far   :   00:00:08
* Screening statistics:
           Step1        Step2        Coulomb      Exchange
PARDRV        1.52%       50.07%        0.03%        0.00%
   4   -551.319203496310   7.41D-02  -1.87D-02   11  3  7  1
 Screening settings in next iteration (IFTHRS/DIFDEN)    9    T


             +------------------------------------------------+
             ! Overall statistics for distribution of batches !
             +------------------------------------------------+

         Nodename    Batches    CPU time    Wall time    Efficiency
         --------    -------    --------    ---------    ----------

         n193           29          2.11         3.00       70.33
         n194           33          2.11         3.00       70.33
         n193           29          2.11         3.00       70.33

>>>> Total CPU  time used in NODES  so far   :   00:00:32
>>>> Total wall time used in PARDRV so far   :   00:00:11
* Screening statistics:
           Step1        Step2        Coulomb      Exchange
PARDRV        1.76%       51.06%        0.05%        0.02%
   5   -551.320470092283   3.65D-02  -1.27D-03   11  3  7  1
 Screening settings in next iteration (IFTHRS/DIFDEN)    9    T


             +------------------------------------------------+
             ! Overall statistics for distribution of batches !
             +------------------------------------------------+

         Nodename    Batches    CPU time    Wall time    Efficiency
         --------    -------    --------    ---------    ----------

         n193           30          2.09         2.00      104.50
         n194           33          2.11         2.00      105.50
         n193           28          2.10         2.00      105.00

>>>> Total CPU  time used in NODES  so far   :   00:00:38
>>>> Total wall time used in PARDRV so far   :   00:00:13
* Screening statistics:
           Step1        Step2        Coulomb      Exchange
PARDRV        2.10%       51.90%        0.08%        0.05%
   6   -551.320747691153   1.39D-02  -2.78D-04   11  3  7  1
 Screening settings in next iteration (IFTHRS/DIFDEN)   11    F


             +------------------------------------------------+
             ! Overall statistics for distribution of batches !
             +------------------------------------------------+

         Nodename    Batches    CPU time    Wall time    Efficiency
         --------    -------    --------    ---------    ----------

         n193           29          2.11         2.00      105.50
         n194           32          2.14         2.00      107.00
         n193           30          2.13         2.00      106.50

>>>> Total CPU  time used in NODES  so far   :   00:00:45
>>>> Total wall time used in PARDRV so far   :   00:00:15
* Screening statistics:
           Step1        Step2        Coulomb      Exchange
PARDRV        0.73%       47.97%        0.02%        0.06%
   7   -551.320826584631   5.99D-03  -7.89D-05   11  3  7  1
 Screening settings in next iteration (IFTHRS/DIFDEN)   11    T


             +------------------------------------------------+
             ! Overall statistics for distribution of batches !
             +------------------------------------------------+

         Nodename    Batches    CPU time    Wall time    Efficiency
         --------    -------    --------    ---------    ----------

         n193           30          2.11         2.00      105.50
         n194           31          2.12         2.00      106.00
         n193           30          2.13         2.00      106.50

>>>> Total CPU  time used in NODES  so far   :   00:00:51
>>>> Total wall time used in PARDRV so far   :   00:00:17
* Screening statistics:
           Step1        Step2        Coulomb      Exchange
PARDRV        1.49%       49.37%        0.02%        0.00%
   8   -551.320834761347   1.82D-03  -8.18D-06   11  3  7  1
 Screening settings in next iteration (IFTHRS/DIFDEN)   14    F


             +------------------------------------------------+
             ! Overall statistics for distribution of batches !
             +------------------------------------------------+

         Nodename    Batches    CPU time    Wall time    Efficiency
         --------    -------    --------    ---------    ----------

         n193           28          2.14         2.00      107.00
         n194           34          2.15         2.00      107.50
         n193           29          2.14         2.00      107.00

>>>> Total CPU  time used in NODES  so far   :   00:00:57
>>>> Total wall time used in PARDRV so far   :   00:00:19
* Screening statistics:
           Step1        Step2        Coulomb      Exchange
PARDRV        0.06%       47.96%        0.01%        0.00%
   9   -551.320835342111   2.96D-04  -5.81D-07   11  3  7  1
 Screening settings in next iteration (IFTHRS/DIFDEN)   14    T


             +------------------------------------------------+
             ! Overall statistics for distribution of batches !
             +------------------------------------------------+

         Nodename    Batches    CPU time    Wall time    Efficiency
         --------    -------    --------    ---------    ----------

         n193           31          2.13         2.00      106.50
         n194           29          2.12         2.00      106.00
         n193           31          2.11         2.00      105.50

>>>> Total CPU  time used in NODES  so far   :   00:01:04
>>>> Total wall time used in PARDRV so far   :   00:00:21
* Screening statistics:
           Step1        Step2        Coulomb      Exchange
PARDRV        1.06%       48.02%        0.01%        0.02%
  10   -551.320835365347   6.66D-05  -2.32D-08   11  3  7  1
 Screening settings in next iteration (IFTHRS/DIFDEN)   14    T


             +------------------------------------------------+
             ! Overall statistics for distribution of batches !
             +------------------------------------------------+

         Nodename    Batches    CPU time    Wall time    Efficiency
         --------    -------    --------    ---------    ----------

         n193           30          2.12         2.00      106.00
         n194           29          2.12         2.00      106.00
         n193           32          2.13         2.00      106.50

>>>> Total CPU  time used in NODES  so far   :   00:01:10
>>>> Total wall time used in PARDRV so far   :   00:00:23
* Screening statistics:
           Step1        Step2        Coulomb      Exchange
PARDRV        1.34%       48.26%        0.01%        0.00%
  11   -551.320835366305   1.64D-05  -9.58D-10   11  3  7  1
 Screening settings in next iteration (IFTHRS/DIFDEN)   14    T


             +------------------------------------------------+
             ! Overall statistics for distribution of batches !
             +------------------------------------------------+

         Nodename    Batches    CPU time    Wall time    Efficiency
         --------    -------    --------    ---------    ----------

         n193           31          2.10         3.00       70.00
         n194           33          2.13         3.00       71.00
         n193           27          2.12         3.00       70.67

>>>> Total CPU  time used in NODES  so far   :   00:01:16
>>>> Total wall time used in PARDRV so far   :   00:00:26
* Screening statistics:
           Step1        Step2        Coulomb      Exchange
PARDRV        1.44%       48.79%        0.01%        0.00%
  12   -551.320835366355   3.29D-06  -5.01D-11   11  3  7  1
 Screening settings in next iteration (IFTHRS/DIFDEN)   14    T


             +------------------------------------------------+
             ! Overall statistics for distribution of batches !
             +------------------------------------------------+

         Nodename    Batches    CPU time    Wall time    Efficiency
         --------    -------    --------    ---------    ----------

         n193           32          2.11         2.00      105.50
         n194           29          2.12         2.00      106.00
         n193           30          2.13         2.00      106.50

>>>> Total CPU  time used in NODES  so far   :   00:01:23
>>>> Total wall time used in PARDRV so far   :   00:00:28
* Screening statistics:
           Step1        Step2        Coulomb      Exchange
PARDRV        1.50%       49.91%        0.03%        0.00%
  13   -551.320835366357   5.93D-07  -2.16D-12   11  3  7  1
 DIIS converged in  13 iterations !


 *** RHF orbital energy analysis ***

 Only the five lowest virtual orbital energies printed in each symmetry.

 Number of electrons :   44
 Orbital occupations :   11    3    7    1

 Hartree-Fock orbital energies, symmetry 1

       -91.97838985   -11.26685239   -11.24381962    -8.98180554    -6.66235469
        -1.16668474    -0.98169704    -0.76577890    -0.69345083    -0.54798273
        -0.47035800     0.19222517     0.23250879     0.28352442     0.40941672
         0.54325358

 Hartree-Fock orbital energies, symmetry 2

        -6.66052561    -0.51763609    -0.34340533     0.12473266     0.67613475
         0.69658336     0.80196829     0.84277607

 Hartree-Fock orbital energies, symmetry 3

       -11.26688044   -11.24286304    -6.66337074    -0.98249882    -0.74726006
        -0.57430088    -0.52219012     0.19284753     0.23161804     0.26207580
         0.44010414     0.58850472

 Hartree-Fock orbital energies, symmetry 4

        -0.32573717     0.22017647     0.72228971     0.80429277     0.86753485
         1.28072876

    E(LUMO) :     0.12473266 au (symmetry 2)
  - E(HOMO) :    -0.32573717 au (symmetry 4)
  ------------------------------------------
    gap     :     0.45046983 au


                    >>> FINAL RESULTS FROM SIRIUS <<<

     Spin multiplicity:           1
     Spatial symmetry:            1

     Final    HF energy:         -551.320835366357
     Nuclear repulsion:           201.738122187429
     Electronic energy:          -753.058957553786

     Final gradient norm:           0.000000593277

 
     Date and time (Linux)  : Fri May 28 13:43:46 2004
     Host name              : n194                                    

     Molecular orbitals for symmetry species   1

 Orbital          1        2        3        4        5        6        7
   1  S   1s     1.0000   0.0000   0.0000   0.0004   0.0000   0.0003   0.0002
   2  S   1s     0.0002  -0.0002  -0.0002   1.0033   0.0058  -0.0034  -0.0023
   3  S   1s     0.0004  -0.0006  -0.0004   0.0085  -0.0026   0.4248   0.6418
   4  S   1s    -0.0008   0.0033   0.0004  -0.0152   0.0013  -0.0734  -0.0607
   5  S   2pz   -0.0001  -0.0001   0.0000  -0.0066   1.0000   0.0073   0.0045
   6  S   2pz    0.0000  -0.0003   0.0001  -0.0030  -0.0005  -0.1485  -0.0752
   7  S   2pz    0.0003  -0.0010  -0.0001   0.0070   0.0003   0.0572   0.0294
   8  S   3d0    0.0000  -0.0002   0.0001  -0.0002  -0.0006   0.0158   0.0016
   9  S   3d2+   0.0000   0.0002  -0.0001   0.0002   0.0000  -0.0164  -0.0165
  10  C   1s     0.0000   0.7078  -0.0212  -0.0004   0.0001  -0.0118  -0.0031
  11  C   1s    -0.0001   0.0057  -0.0008  -0.0011  -0.0004   0.3815   0.0784
  12  C   1s     0.0003  -0.0073   0.0024   0.0048   0.0009  -0.1059  -0.0019
  13  C   2py    0.0000  -0.0001   0.0000   0.0002   0.0004  -0.1108  -0.0331
  14  C   2pz    0.0000   0.0004   0.0001  -0.0001  -0.0002  -0.0344   0.2023
  15  C   2py   -0.0002   0.0012  -0.0007  -0.0025  -0.0008   0.0335  -0.0089
  16  C   2pz    0.0001   0.0000  -0.0010   0.0019  -0.0003   0.0110  -0.0636
  17  C   3d1-   0.0000   0.0004  -0.0001   0.0006   0.0002  -0.0021  -0.0227
  18  C   3d0    0.0000   0.0000  -0.0001  -0.0001  -0.0001   0.0087  -0.0016
  19  C   3d2+   0.0000  -0.0004   0.0002   0.0003  -0.0001  -0.0090  -0.0049
  20  C   1s     0.0000   0.0206   0.7077  -0.0003   0.0000  -0.0127   0.0153
  21  C   1s    -0.0001  -0.0006   0.0060  -0.0010  -0.0001   0.3818  -0.4208
  22  C   1s     0.0000   0.0022  -0.0063   0.0012  -0.0006  -0.1238   0.0911
  23  C   2py    0.0000   0.0001   0.0000   0.0000   0.0000  -0.0598   0.0957
  24  C   2pz    0.0000   0.0000   0.0000  -0.0003  -0.0001   0.1029   0.0275
  25  C   2py    0.0000   0.0000  -0.0003   0.0005   0.0000   0.0192  -0.0170
  26  C   2pz    0.0000   0.0011  -0.0009   0.0003  -0.0003  -0.0394  -0.0235
  27  C   3d1-   0.0000   0.0001  -0.0001   0.0000   0.0000   0.0025  -0.0030
  28  C   3d0    0.0000  -0.0002   0.0003   0.0000  -0.0001   0.0047   0.0072
  29  C   3d2+   0.0000   0.0000   0.0000  -0.0002   0.0000  -0.0093   0.0146
  30  H   1s     0.0000   0.0002  -0.0006  -0.0002   0.0000   0.0757  -0.1647
  31  H   1s     0.0000   0.0003   0.0011   0.0002  -0.0001  -0.0384   0.0675
  32  H   2py    0.0000  -0.0001   0.0002   0.0000   0.0000  -0.0041   0.0095
  33  H   2pz    0.0000   0.0001  -0.0002   0.0000   0.0000   0.0067  -0.0101
  34  H   1s     0.0000  -0.0008   0.0002  -0.0004  -0.0001   0.0790   0.0521
  35  H   1s     0.0001   0.0011   0.0002   0.0009   0.0003  -0.0388  -0.0178
  36  H   2py    0.0000   0.0004  -0.0001   0.0000   0.0001  -0.0077  -0.0054
  37  H   2pz    0.0000   0.0000   0.0000  -0.0003   0.0000  -0.0018   0.0028

 Orbital          8        9       10       11
   1  S   1s     0.0000   0.0008  -0.0006  -0.0026
   2  S   1s    -0.0011   0.0041  -0.0026  -0.0132
   3  S   1s    -0.4252  -0.1932   0.1375   0.2328
   4  S   1s    -0.0340  -0.0563   0.0562   0.1638
   5  S   2pz    0.0009   0.0036  -0.0007  -0.0047
   6  S   2pz   -0.0578  -0.2096   0.0534   0.7886
   7  S   2pz    0.0123   0.0492  -0.0041  -0.0645
   8  S   3d0   -0.0053   0.0291   0.0167  -0.0181
   9  S   3d2+  -0.0072   0.0053   0.0193   0.0360
  10  C   1s    -0.0081   0.0023   0.0016  -0.0010
  11  C   1s     0.3713   0.0240  -0.0134  -0.0782
  12  C   1s    -0.0484  -0.0174  -0.0092  -0.0169
  13  C   2py    0.2083  -0.2598  -0.1800   0.1651
  14  C   2pz   -0.0907  -0.1531  -0.2592  -0.2671
  15  C   2py   -0.0689   0.0532   0.0311  -0.0242
  16  C   2pz    0.0325   0.0406   0.0366   0.0539
  17  C   3d1-   0.0086   0.0078  -0.0110   0.0218
  18  C   3d0    0.0023  -0.0039   0.0155   0.0066
  19  C   3d2+  -0.0012  -0.0071   0.0106   0.0104
  20  C   1s     0.0024   0.0044  -0.0019  -0.0005
  21  C   1s    -0.1437  -0.0489  -0.0339   0.1010
  22  C   1s     0.0275  -0.0198  -0.0140   0.0094
  23  C   2py    0.2386  -0.1286   0.5451  -0.0796
  24  C   2pz    0.1850   0.3611   0.0687   0.2109
  25  C   2py   -0.0524   0.0365  -0.1155   0.0124
  26  C   2pz   -0.0555  -0.0932  -0.0225  -0.0221
  27  C   3d1-   0.0077  -0.0046  -0.0030   0.0075
  28  C   3d0    0.0085   0.0044   0.0210  -0.0100
  29  C   3d2+   0.0081   0.0002   0.0141  -0.0053
  30  H   1s    -0.0941  -0.3518   0.2425  -0.1889
  31  H   1s     0.0310   0.1200  -0.0620   0.0409
  32  H   2py    0.0058   0.0108   0.0023   0.0024
  33  H   2pz   -0.0026  -0.0143   0.0124  -0.0044
  34  H   1s     0.3391  -0.2402  -0.2743   0.0533
  35  H   1s    -0.1255   0.0873   0.0735  -0.0038
  36  H   2py   -0.0189   0.0135   0.0091  -0.0010
  37  H   2pz   -0.0076   0.0018   0.0005  -0.0071

     Molecular orbitals for symmetry species   2

 Orbital          1        2        3
   1  S   2px    0.9999  -0.0033  -0.0018
   2  S   2px   -0.0021   0.5090   0.7389
   3  S   2px    0.0010  -0.0502   0.0513
   4  S   3d1+  -0.0003  -0.0392  -0.0080
   5  C   2px    0.0001   0.3350  -0.0536
   6  C   2px   -0.0001  -0.0180   0.0029
   7  C   3d2-   0.0000  -0.0201  -0.0046
   8  C   3d1+   0.0000  -0.0030   0.0315
   9  C   2px    0.0000   0.3197  -0.3858
  10  C   2px    0.0000  -0.0287  -0.0254
  11  C   3d2-   0.0000  -0.0075   0.0144
  12  C   3d1+   0.0000   0.0169  -0.0060
  13  H   2px    0.0000   0.0079  -0.0099
  14  H   2px    0.0000   0.0083  -0.0014

     Molecular orbitals for symmetry species   3

 Orbital          1        2        3        4        5        6        7
   1  S   2py    0.0001   0.0000   1.0002  -0.0063  -0.0069   0.0005  -0.0053
   2  S   2py    0.0004   0.0001   0.0014   0.1812   0.3152  -0.1217   0.6072
   3  S   2py    0.0004  -0.0001  -0.0011  -0.0577  -0.0968   0.0342  -0.1313
   4  S   3d1-   0.0002   0.0000  -0.0008  -0.0415  -0.0453   0.0329  -0.0733
   5  C   1s     0.7078   0.0207   0.0000  -0.0161  -0.0058  -0.0013   0.0005
   6  C   1s     0.0058   0.0005   0.0006   0.5059   0.2131  -0.1198  -0.0427
   7  C   1s    -0.0073  -0.0022  -0.0019  -0.0969   0.0181  -0.0250   0.0474
   8  C   2py   -0.0002   0.0000  -0.0002  -0.0147   0.0875   0.3737  -0.2905
   9  C   2pz    0.0005   0.0000   0.0003  -0.0873   0.2813   0.2054   0.2985
  10  C   2py    0.0012   0.0008   0.0012  -0.0263  -0.0557  -0.0559   0.0270
  11  C   2pz    0.0004   0.0008   0.0001   0.0201  -0.0678  -0.0274  -0.0500
  12  C   3d1-   0.0004   0.0002  -0.0001   0.0039  -0.0065  -0.0019  -0.0243
  13  C   3d0    0.0000   0.0001   0.0000   0.0123  -0.0049  -0.0051   0.0155
  14  C   3d2+  -0.0003  -0.0003   0.0001  -0.0047  -0.0069  -0.0017   0.0043
  15  C   1s     0.0203  -0.7081  -0.0001  -0.0111   0.0099  -0.0032  -0.0015
  16  C   1s    -0.0003  -0.0067  -0.0003   0.3261  -0.3558  -0.0296   0.0579
  17  C   1s     0.0019   0.0099   0.0026  -0.1056  -0.0017   0.0527  -0.0172
  18  C   2py    0.0000   0.0000   0.0000   0.1410  -0.1655   0.0370   0.0040
  19  C   2pz   -0.0001   0.0000   0.0001   0.1198   0.0677  -0.3757  -0.2271
  20  C   2py    0.0006  -0.0016  -0.0010  -0.0378   0.0801   0.0047   0.0136
  21  C   2pz    0.0014   0.0014   0.0011  -0.0353  -0.0480   0.1158   0.0295
  22  C   3d1-   0.0003   0.0004   0.0000   0.0123   0.0043  -0.0215  -0.0292
  23  C   3d0   -0.0002  -0.0004   0.0001   0.0157  -0.0078  -0.0099   0.0082
  24  C   3d2+   0.0001   0.0006   0.0000   0.0045  -0.0018  -0.0070   0.0067
  25  H   1s     0.0004   0.0010   0.0000   0.1279  -0.3173   0.3249   0.2536
  26  H   1s     0.0000  -0.0008   0.0004  -0.0563   0.1023  -0.0823  -0.0603
  27  H   2py   -0.0001  -0.0003   0.0000  -0.0037   0.0087  -0.0110  -0.0058
  28  H   2pz    0.0001   0.0005   0.0000   0.0110  -0.0159   0.0059   0.0050
  29  H   1s    -0.0008  -0.0004   0.0000   0.1987   0.2493   0.3425  -0.2497
  30  H   1s     0.0009   0.0000  -0.0002  -0.0789  -0.0847  -0.1065   0.0638
  31  H   2py    0.0004   0.0002  -0.0001  -0.0146  -0.0133  -0.0138   0.0069
  32  H   2pz    0.0000   0.0000   0.0000  -0.0049  -0.0012  -0.0023   0.0081

     Molecular orbitals for symmetry species   4

 Orbital          1
   1  S   3d2-   0.0601
   2  C   2px    0.5084
   3  C   2px    0.0605
   4  C   3d2-  -0.0131
   5  C   3d1+  -0.0093
   6  C   2px    0.3198
   7  C   2px    0.0240
   8  C   3d2-   0.0210
   9  C   3d1+   0.0227
  10  H   2px    0.0083
  11  H   2px    0.0130



 >>>> Total CPU  time used in SIRIUS :     27.94 seconds
 >>>> Total wall time used in SIRIUS :     29.00 seconds

 
     Date and time (Linux)  : Fri May 28 13:43:46 2004
     Host name              : n194                                    

- End of Wave Function Section
 >>>> Total CPU  time used in DALTON:  28.20 seconds
 >>>> Total wall time used in DALTON:  29.00 seconds

 
     Date and time (Linux)  : Fri May 28 13:43:46 2004
     Host name              : n194                                    






Page last modified: 2005-01-14 14:58
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