Software  
Biology
Chemistry «
    Dalton
    Dirac «
    Gamess-UK
    Gamess-US
    Gaussian
    Gromacs
    NWChem
Mathematics »
Physics »
Visualization »
 
 
 

Dirac input/output files on Mozart

Warning! The input files are formatted.


Input file: xxxx.inp

**DIRAC
.WAVE FUNCTION
**WAVE FUNCTIONS
.DHF
*DHFCALCULATION
.CLOSED SHELL ELECTRONS
 10
*END OF 


Input file: yyyy.mol

INTGRL
Water
------
C   2    2X  Y     A
       8.0    1
O        0.000000    0.000000    0.117707
LARGE    3    1    1    1
F  10    0    3                              ! s-functions
10662.285 
1599.7097 
364.72526 
103.65179 
33.905805 
12.287469 
4.756805  
1.004271
0.300686  
0.09003
F   6    0    3                              ! p-functions
34.856463 
7.843131  
2.306249  
0.723164  
0.214882  
0.06385
F   4    0    1                              ! d-functions
2.3062    
0.7232    
0.2149    
0.0639
       1.0    1
H        0.000000    0.766410   -0.470829
LARGE    2    1    1
F   6    0    3                              ! s-functions
33.685014 
5.094788 
1.158786 
0.325840 
0.102741 
0.032400
F   4    0    3                              ! p-functions
1.158786 
0.325840 
0.102741 
0.032400
FINISH


Output file: xxxx_yyyy.out

Master : DIRAC allocating 500100100 words of memory
Node  1: DIRAC allocating 500100100 words of memory
Node  2: DIRAC allocating 500100100 words of memory
Node  3: DIRAC allocating 500100100 words of memory
******************************************************************************
*                                                                            *
*                                O U T P U T                                 *
*                                   from                                     *
*                                                                            *
*           @@@@@    @@   @@@@@     @@@@     @@@@@    @@@      @@            *
*           @@  @@        @@  @@   @@  @@   @@       @   @    @ @            *
*           @@  @@   @@   @@@@@    @@@@@@   @@       @   @   @@@@@           *
*           @@  @@   @@   @@ @@    @@  @@   @@       @   @      @            *
*           @@@@@    @@   @@  @@   @@  @@    @@@@@    @@@       @            *
*                                                                            *
*                                                                            *
******************************************************************************
*                                                                            *
*         =======================================================            *
*                     Program for Atomic and Molecular                       *
*          Direct Iterative Relativistic Allelectron Calculations            *
*         =======================================================            *
*                                                                            *
*                        VERSION 04.0    SEPTEMBER 2004                      *
*                                                                            *
******************************************************************************
*                                                                            *
*    Written by:                                                             *
*                                                                            *
*    Hans Joergen Aa. Jensen  University of Southern Denmark    Denmark      *
*    Trond Saue               CNRS/ULP Strasbourg               France       *
*    Lucas Visscher           Vrije Universiteit Amsterdam      Netherlands  *
*                                                                            *
*    with contributions from:                                                *
*                                                                            *
*    Vebjoern Bakken          University of Oslo                Norway       *
*    Ephraim Eliav            University of Tel Aviv            Israel       *
*    Thomas Enevoldsen        University of Southern Denmark    Denmark      *
*    Timo Fleig               University of Duesseldorf         Germany      *
*    Olav Fossgaard           University of Tromsoe             Norway       *
*    Trygve Helgaker          University of Oslo                Norway       *
*    Jon K. Laerdahl          University of Oslo                Norway       *
*    Christoffer V. Larsen    University of Southern Denmark    Denmark      *
*    Patrick Norman           Linkoeping University             Sweden       *
*    Jeppe Olsen              Aarhus University                 Denmark      *
*    Markus Pernpointner      Vrije Universiteit Amsterdam      Netherlands  *
*    Jesper K. Pedersen       University of Southern Denmark    Denmark      *
*    Kenneth Ruud             University of Tromsoe             Norway       *
*    Pawel Salek              Stockholm Inst. of Technology     Sweden       *
*    Joost van Stralen        Vrije Universiteit Amsterdam      Netherlands  *
*    Joern Thyssen            University of Southern Denmark    Denmark      *
*    Olivier Visser           University of Groningen           Netherlands  *
*    Toke Winther             University of Southern Denmark    Denmark      *
*                                                                            *
*    This is an experimental code. 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 not to be reproduced for further         *
*    distribution without the written permission of the authors or           *
*    their representatives.                                                  *
*                                                                            *
*    If results obtained with this code are published, an                    *
*    appropriate citation would be:                                          *
*                                                                            *
*    "Dirac, a relativistic ab initio electronic structure program",         *
*    release DIRAC04.0 (2004),                                               *
*    written by H. J. Aa. Jensen, T. Saue, and L. Visscher                   *
*    with contributions from V. Bakken, E. Eliav, T. Enevoldsen, T. Fleig,   *
*    O. Fossgaard, T. Helgaker, J. K. Laerdahl, C. V. Larsen, P. Norman,     *
*    J. Olsen, M. Pernpointner, J. K. Pedersen, K. Ruud, P. Salek,           *
*    J. N. P. van Stralen, J. Thyssen, O. Visser, and T. Winther             *
*    (http://dirac.chem.sdu.dk).                                             *
*                                                                            *
*    (for a suitable BibTEX entry, see                                       *
*    )                   *
*                                                                            *
******************************************************************************
 Version           : Dirac 4.0 (patchlevel 0) 
 Hostname          : mozart
 Operating system  : Linux 2.6.5-7.244-sn2
 Machine           : ia64
 Run               : Parallel
 Last compilation  : 21:01:49 Feb 18 2006 (by panor@mozart)
 Basis set dir.    : /home/panor/calc/dirac/test/:/usr/local/chem/dirac/04/Dirac/basis/:/usr/local/chem/dirac/04/Dirac/basis_dalton/

 Date and time (Linux) : Mon Feb 20 16:08:41 2006


 *************************************************************************
 ********************* DIRAC: No title specified !!! *********************
 *************************************************************************

 Jobs in this run:
   * Wave function


 **************************************************************************
 ************************** General DIRAC set-up **************************
 **************************************************************************

 * The speed of light :        137.0359998
 * Parallel run
 * Direct evaluation of the following two-electron integrals:
   - LL-integrals
   - SL-integrals
   - SS-integrals
 * Spherical transformation embedded in MO-transformation
   for large components
 * Transformation to scalar RKB basis embedded in
   MO-transformation for small components
 * Thresholds for linear dependence:
   Large components:   1.00D-06
   Small components:   1.00D-08
 * General print level   :   0


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



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



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

  Water                                                                   
  ------                                                                  

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

  Nuclear Gaussian exponent for atom of charge   8.000 :    5.8631436655D+08

  Nuclear Gaussian exponent for atom of charge   1.000 :    2.1248239171D+09


  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 


                        **************************
                        *** Output from DBLGRP ***
                        **************************

   * One fermion irrep:   E1 
   * Real group. NZ = 1
   * Direct product decomposition:
          E1  x E1  : A1  + A2  + B1  + B2 


                             Spinor structure
                             ----------------


   * Fermion irrep no.: 1
      La  |  A1 (1)  A2 (2)  |
      Sa  |  A2 (1)  A1 (2)  |
      Lb  |  B1 (3)  B2 (4)  |
      Sb  |  B2 (3)  B1 (4)  |


                          Quaternion symmetries
                          ---------------------

    Rep  T(+)
    -----------------------------
    A1   1
    B1   j
    B2   k
    A2   i


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

  Number of atom types:     2
  Total number of atoms:    3

  label    atoms   charge   prim    cont     basis   
  ----------------------------------------------------------------------
  O           1       8      52      52      L  - [10s6p4d|10s6p4d]                                  
                            112     112      S  - [6s10p6d4f|6s10p6d4f]                              
  H           2       1      18      18      L  - [6s4p|6s4p]                                        
                             46      46      S  - [4s6p4d|4s6p4d]                                    
  ----------------------------------------------------------------------
                             88      88   L - large components
                            204     204   S - small components
  ----------------------------------------------------------------------
  total:      3      10     292     292

  Cartesian basis used.
  Threshold for integrals:  1.00D-15


  References for the basis sets
  -----------------------------

  Atom type   1   2
  Basis set typed explicitly in input file                                        


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

  Total number of coordinates:  9


   1   O        x      0.0000000000
   2            y      0.0000000000
   3            z      0.2224339940

   4   H    1   x      0.0000000000
   5            y      1.4483050063
   6            z     -0.8897378659

   7   H    2   x      0.0000000000
   8            y     -1.4483050063
   9            z     -0.8897378659



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

  Number of coordinates in each symmetry:   3  2  3  1


  Symmetry 1

   1   O     z    3
   2   H     y    [ 5  -  8 ]/2
   3   H     z    [ 6  +  9 ]/2


  Symmetry 2

   4   O     x    1
   5   H     x    [ 4  +  7 ]/2


  Symmetry 3

   6   O     y    2
   7   H     y    [ 5  +  8 ]/2
   8   H     z    [ 6  -  9 ]/2


  Symmetry 4

   9   H     x    [ 4  -  7 ]/2


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

            O           H  1        H  2

   O       0.000000
   H  1    0.966312    0.000000
   H  2    0.966312    1.532820    0.000000




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

                  atom 1     atom 2                           distance
                  ------     ------                           --------
  bond distance:    H  1       O                              0.966312
  bond distance:    H  2       O                              0.966312


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

                  atom 1     atom 2     atom 3                   angle
                  ------     ------     ------                   -----
  bond angle:       H  2       O          H  1                 104.958


  Nuclear repulsion energy :    9.107240930106


                            GETLAB: AO-labels
                            -----------------

   * Large components:   18
     1  L O     s        2  L O     px       3  L O     py       4  L O     pz       5  L O     dxx      6  L O     dxy 
     7  L O     dxz      8  L O     dyy      9  L O     dyz     10  L O     dzz     11  L H   1 s       12  L H   2 s   
    13  L H   1 px      14  L H   1 py      15  L H   1 pz      16  L H   2 px      17  L H   2 py      18  L H   2 pz  
   * Small components:   40
    19  S O     s       20  S O     px      21  S O     py      22  S O     pz      23  S O     dxx     24  S O     dxy 
    25  S O     dxz     26  S O     dyy     27  S O     dyz     28  S O     dzz     29  S O     fxxx    30  S O     fxxy
    31  S O     fxxz    32  S O     fxyy    33  S O     fxyz    34  S O     fxzz    35  S O     fyyy    36  S O     fyyz
    37  S O     fyzz    38  S O     fzzz    39  S H   1 s       40  S H   2 s       41  S H   1 px      42  S H   1 py  
    43  S H   1 pz      44  S H   2 px      45  S H   2 py      46  S H   2 pz      47  S H   1 dxx     48  S H   1 dxy 
    49  S H   1 dxz     50  S H   1 dyy     51  S H   1 dyz     52  S H   1 dzz     53  S H   2 dxx     54  S H   2 dxy 
    55  S H   2 dxz     56  S H   2 dyy     57  S H   2 dyz     58  S H   2 dzz 


                            GETLAB: SO-labels
                            -----------------

   * Large components:   18
     1  L A1 O  s        2  L A1 O  pz       3  L A1 O  dxx      4  L A1 O  dyy      5  L A1 O  dzz      6  L A1 H  s   
     7  L A1 H  py       8  L A1 H  pz       9  L B1 O  px      10  L B1 O  dxz     11  L B1 H  px      12  L B2 O  py  
    13  L B2 O  dyz     14  L B2 H  s       15  L B2 H  py      16  L B2 H  pz      17  L A2 O  dxy     18  L A2 H  px  
   * Small components:   40
    19  S A1 O  s       20  S A1 O  pz      21  S A1 O  dxx     22  S A1 O  dyy     23  S A1 O  dzz     24  S A1 O  fxxz
    25  S A1 O  fyyz    26  S A1 O  fzzz    27  S A1 H  s       28  S A1 H  py      29  S A1 H  pz      30  S A1 H  dxx 
    31  S A1 H  dyy     32  S A1 H  dyz     33  S A1 H  dzz     34  S B1 O  px      35  S B1 O  dxz     36  S B1 O  fxxx
    37  S B1 O  fxyy    38  S B1 O  fxzz    39  S B1 H  px      40  S B1 H  dxy     41  S B1 H  dxz     42  S B2 O  py  
    43  S B2 O  dyz     44  S B2 O  fxxy    45  S B2 O  fyyy    46  S B2 O  fyzz    47  S B2 H  s       48  S B2 H  py  
    49  S B2 H  pz      50  S B2 H  dxx     51  S B2 H  dyy     52  S B2 H  dyz     53  S B2 H  dzz     54  S A2 O  dxy 
    55  S A2 O  fxyz    56  S A2 H  px      57  S A2 H  dxy     58  S A2 H  dxz 


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

  Number of orbitals in each symmetry:          120    56    84    32
  Number of large orbitals in each symmetry:     42    14    24     8
  Number of small orbitals in each symmetry:     78    42    60    24

* Large component functions

  Symmetry  A1 ( 1)

       10 functions:    O  s   
        6 functions:    O  pz  
        4 functions:    O  dxx 
        4 functions:    O  dyy 
        4 functions:    O  dzz 
        6 functions:    H  s   1+2
        4 functions:    H  py  1-2
        4 functions:    H  pz  1+2

  Symmetry  B1 ( 2)

        6 functions:    O  px  
        4 functions:    O  dxz 
        4 functions:    H  px  1+2

  Symmetry  B2 ( 3)

        6 functions:    O  py  
        4 functions:    O  dyz 
        6 functions:    H  s   1-2
        4 functions:    H  py  1+2
        4 functions:    H  pz  1-2

  Symmetry  A2 ( 4)

        4 functions:    O  dxy 
        4 functions:    H  px  1-2

* Small component functions

  Symmetry  A1 ( 1)

        6 functions:    O  s   
       10 functions:    O  pz  
        6 functions:    O  dxx 
        6 functions:    O  dyy 
        6 functions:    O  dzz 
        4 functions:    O  fxxz
        4 functions:    O  fyyz
        4 functions:    O  fzzz
        4 functions:    H  s   1+2
        6 functions:    H  py  1-2
        6 functions:    H  pz  1+2
        4 functions:    H  dxx 1+2
        4 functions:    H  dyy 1+2
        4 functions:    H  dyz 1-2
        4 functions:    H  dzz 1+2

  Symmetry  B1 ( 2)

       10 functions:    O  px  
        6 functions:    O  dxz 
        4 functions:    O  fxxx
        4 functions:    O  fxyy
        4 functions:    O  fxzz
        6 functions:    H  px  1+2
        4 functions:    H  dxy 1-2
        4 functions:    H  dxz 1+2

  Symmetry  B2 ( 3)

       10 functions:    O  py  
        6 functions:    O  dyz 
        4 functions:    O  fxxy
        4 functions:    O  fyyy
        4 functions:    O  fyzz
        4 functions:    H  s   1-2
        6 functions:    H  py  1+2
        6 functions:    H  pz  1-2
        4 functions:    H  dxx 1-2
        4 functions:    H  dyy 1-2
        4 functions:    H  dyz 1+2
        4 functions:    H  dzz 1-2

  Symmetry  A2 ( 4)

        6 functions:    O  dxy 
        4 functions:    O  fxyz
        6 functions:    H  px  1-2
        4 functions:    H  dxy 1+2
        4 functions:    H  dxz 1-2


 ***************************************************************************
 *************************** Hamiltonian defined ***************************
 ***************************************************************************

 * Print level :    0
 * Dirac-Coulomb Hamiltonian
 * Default integral flags passed to all modules
   - LL-integrals: T
   - LS-integrals: T
   - SS-integrals: T
   - GT-integrals: F
 * Basis set:
   - uncontracted large component basis set
   - uncontracted small component basis set


 Information about the restricted kinetic balance scheme:
 * Default RKB projection:
   1: Pre-projection in scalar basis
   2: Removal of unphysical solutions (via diagonalization of free particle Hamiltonian)


 *********************************************************************************
 *************************** Memory required by HERMIT ***************************
 *********************************************************************************

===========================================================================
 Maximum memory load for two-electron integral processing:
===========================================================================
 * LL-integrals:
   3(O    Ld)   2(O    Lp)   3(O    Ld)   2(O    Lp)              695745
 * SL-integrals:
   9(O    Sf)   8(O    Sd)   3(O    Ld)   2(O    Lp)             2238849
 * SS-integrals:
   9(O    Sf)   8(O    Sd)   9(O    Sf)   8(O    Sd)             6822081


 **************************************************************************
 ************************** Wave function module **************************
 **************************************************************************

 Jobs in this run (in execution order):
 * Hartree-Fock calculation
===========================================================================
 DHFINP: Set-up for Hartree-Fock calculation:
===========================================================================
 * Number of fermion irreps: 1
 * Closed shell DHF calculation with   10 electrons in
       5 orbitals in Fermion irrep 1
 * General print level   :   0
 ***** TRIAL FUNCTION *****
 * Trial vectors read from file DFCOEF
 ***** CONVERGENCE CRITERIA *****
 * Convergence on norm of error vector (gradient).
   Desired convergence:1.000D-07
   Allowed convergence:1.000D-06

 ***** CONVERGENCE CONTROL *****
 * Fock matrix constructed using differential density matrix
    with optimal parameter.
 * DIIS (in MO basis)
 * DIIS will be activated when convergence reaches : 1.00D+20
   - Maximum size of B-matrix:   10
 * Damping of Fock matrix when DIIS is not activated. 
   Weight of old matrix    : 0.250
 * Maximum number of SCF iterations  :   50
 * Contributions from 2-electron integrals to Fock matrix:
   LL-integrals.
   SL-integrals from iteration    1
   SS-integrals from iteration    1
 ***** OUTPUT CONTROL *****
 * Only electron eigenvalues written out.


 ********************************************************************************
 *************************** Input consistency checks ***************************
 ********************************************************************************



 *************************************************************************
 ************************ End of input processing ************************
 *************************************************************************



                        Generating Lowdin matrix:
                        -------------------------

   L   A1    * Deleted:          4(Proj:          4, Lindep:          0)
   L   B1    * Deleted:          0(Proj:          0, Lindep:          0)
   L   B2    * Deleted:          0(Proj:          0, Lindep:          0)
   L   A2    * Deleted:          0(Proj:          0, Lindep:          0)
   S   A1    * Deleted:         10(Proj:         10, Lindep:          0)
   S   B1    * Deleted:          0(Proj:          0, Lindep:          0)
   S   B2    * Deleted:          4(Proj:          4, Lindep:          0)
   S   A2    * Deleted:          0(Proj:          0, Lindep:          0)


                            Output from DELPOS
                            ------------------

* Applied strict kinetic balance !


  **********************************************************************
  ************************* Orbital dimensions *************************
  **********************************************************************

No. of electronic orbitals (NESH):    84
No. of positronic orbitals (NPSH):    84
Total no. of orbitals      (NORB):   168


 **********************************************************************************
 ************************* Dirac-Hartree-Fock calculation *************************
 **********************************************************************************


*** WARNING *** No trial vectors found.Using bare nucleus approximation instead.
                Improved by a crude estimate of the two-electron repulsion.


########## START ITERATION NO.   1 ##########   Mon Feb 20 16:08:42 2006

It.   1    -39.00069943947      1.00D+20  0.00D+00  0.00D+00               0.08886719s   Bare nuc.   Mon Feb 20

########## START ITERATION NO.   2##########   Mon Feb 20 16:08:42 2006


* GETGAB: label "GABAOXXX" not found; calling GABGEN.
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange   WALL-time
SOfock:LL  1.00D-12    0.00%    3.28%    0.00%    0.00%   0.00000000s
SOfock:SL  1.00D-12    0.00%    6.26%    0.00%    0.00%   1.00000000s
SOfock:SS  1.00D-12    0.00%   23.20%    0.00%    0.00%   2.00000000s
>>> Total wall time: 2.00000000s
>>> Total CPU-time : 2.85644531s

########## END ITERATION NO.   2 ##########   Mon Feb 20 16:08:42 2006

It.   2    -74.80060574737      3.58D+01  1.14D+01  3.84D+00               2.85644531s   LL SL SS    Mon Feb 20

########## START ITERATION NO.   3##########   Mon Feb 20 16:08:44 2006

    3 *** Differential density matrix. DCOVLP     = 0.5747
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange   WALL-time
SOfock:LL  1.00D-12    0.00%    3.17%    0.00%    0.00%   0.00000000s
SOfock:SL  1.00D-12    0.00%    5.80%    0.00%    0.00%   0.00000000s
SOfock:SS  1.00D-12    0.00%   25.74%    0.00%    0.00%   2.00000000s
>>> Total wall time: 3.00000000s
>>> Total CPU-time : 2.87011719s

########## END ITERATION NO.   3 ##########   Mon Feb 20 16:08:44 2006

It.   3    -75.09478194712      2.94D-01 -4.18D+00  2.19D+00   DIIS   3    2.87011719s   LL SL SS    Mon Feb 20

########## START ITERATION NO.   4##########   Mon Feb 20 16:08:47 2006

    4 *** Differential density matrix. DCOVLP     = 1.0396
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange   WALL-time
SOfock:LL  1.00D-12    0.00%    3.23%    0.00%    0.00%   1.00000000s
SOfock:SL  1.00D-12    0.00%    5.86%    0.00%    0.00%   0.00000000s
SOfock:SS  1.00D-12    0.00%   27.28%    0.00%    0.00%   2.00000000s
>>> Total wall time: 3.00000000s
>>> Total CPU-time : 2.79101562s

########## END ITERATION NO.   4 ##########   Mon Feb 20 16:08:47 2006

It.   4    -76.05301528332      9.58D-01  2.29D+00  6.10D-01   DIIS   4    2.79101562s   LL SL SS    Mon Feb 20

########## START ITERATION NO.   5##########   Mon Feb 20 16:08:50 2006

    5 *** Differential density matrix. DCOVLP     = 0.9789
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange   WALL-time
SOfock:LL  1.00D-12    0.00%    3.91%    0.00%    0.00%   0.00000000s
SOfock:SL  1.00D-12    0.00%    7.54%    0.00%    0.00%   1.00000000s
SOfock:SS  1.00D-12    0.00%   34.32%    0.00%    0.00%   3.00000000s
>>> Total wall time: 3.00000000s
>>> Total CPU-time : 2.84960938s

########## END ITERATION NO.   5 ##########   Mon Feb 20 16:08:50 2006

It.   5    -76.11103662825      5.80D-02 -4.04D-01  4.49D-02   DIIS   5    2.84960938s   LL SL SS    Mon Feb 20

########## START ITERATION NO.   6##########   Mon Feb 20 16:08:53 2006

    6 *** Differential density matrix. DCOVLP     = 0.9931
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange   WALL-time
SOfock:LL  1.00D-12    0.00%    4.46%    0.00%    0.00%   0.00000000s
SOfock:SL  1.00D-12    0.00%    8.28%    0.00%    0.00%   1.00000000s
SOfock:SS  1.00D-12    0.00%   41.52%    0.00%    0.00%   3.00000000s
>>> Total wall time: 3.00000000s
>>> Total CPU-time : 2.79296875s

########## END ITERATION NO.   6 ##########   Mon Feb 20 16:08:53 2006

It.   6    -76.11183810949      8.01D-04 -2.33D-02  1.03D-02   DIIS   6    2.79296875s   LL SL SS    Mon Feb 20

########## START ITERATION NO.   7##########   Mon Feb 20 16:08:56 2006

    7 *** Differential density matrix. DCOVLP     = 0.9995
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange   WALL-time
SOfock:LL  1.00D-12    0.00%    5.37%    0.00%    0.00%   0.00000000s
SOfock:SL  1.00D-12    0.00%    9.69%    0.00%    0.00%   1.00000000s
SOfock:SS  1.00D-12    0.00%   50.24%    0.00%    0.00%   3.00000000s
>>> Total wall time: 3.00000000s
>>> Total CPU-time : 2.75000000s

########## END ITERATION NO.   7 ##########   Mon Feb 20 16:08:56 2006

It.   7    -76.11191171902      7.36D-05  2.96D-03  3.11D-03   DIIS   7    2.75000000s   LL SL SS    Mon Feb 20

########## START ITERATION NO.   8##########   Mon Feb 20 16:08:59 2006

    8 *** Differential density matrix. DCOVLP     = 1.0003
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange   WALL-time
SOfock:LL  1.00D-12    0.00%    6.69%    0.00%    0.00%   0.00000000s
SOfock:SL  1.00D-12    0.00%   11.63%    0.00%    0.00%   0.00000000s
SOfock:SS  1.00D-12    0.00%   59.12%    0.00%    0.00%   2.00000000s
>>> Total wall time: 2.00000000s
>>> Total CPU-time : 2.55371094s

########## END ITERATION NO.   8 ##########   Mon Feb 20 16:08:59 2006

It.   8    -76.11191914884      7.43D-06  6.37D-04  7.13D-04   DIIS   8    2.55371094s   LL SL SS    Mon Feb 20

########## START ITERATION NO.   9##########   Mon Feb 20 16:09:01 2006

    9 *** Differential density matrix. DCOVLP     = 1.0001
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange   WALL-time
SOfock:LL  1.00D-12    0.00%    8.09%    0.00%    0.00%   0.00000000s
SOfock:SL  1.00D-12    0.00%   13.78%    0.00%    0.00%   1.00000000s
SOfock:SS  1.00D-12    0.00%   70.76%    0.00%    0.02%   3.00000000s
>>> Total wall time: 3.00000000s
>>> Total CPU-time : 2.44824219s

########## END ITERATION NO.   9 ##########   Mon Feb 20 16:09:01 2006

It.   9    -76.11191944103      2.92D-07 -2.85D-04  8.21D-05   DIIS   9    2.44824219s   LL SL SS    Mon Feb 20

########## START ITERATION NO.  10##########   Mon Feb 20 16:09:04 2006

   10 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange   WALL-time
SOfock:LL  1.00D-12    0.00%   11.38%    0.00%    0.00%   0.00000000s
SOfock:SL  1.00D-12    0.00%   18.52%    0.00%    0.00%   0.00000000s
SOfock:SS  1.00D-12    0.00%   86.58%    0.02%    0.12%   2.00000000s
>>> Total wall time: 2.00000000s
>>> Total CPU-time : 2.43945312s

########## END ITERATION NO.  10 ##########   Mon Feb 20 16:09:04 2006

It.  10    -76.11191944484      3.81D-09 -1.65D-05  1.92D-05   DIIS  10    2.43945312s   LL SL SS    Mon Feb 20

########## START ITERATION NO.  11##########   Mon Feb 20 16:09:06 2006

   11 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange   WALL-time
SOfock:LL  1.00D-12    0.00%   12.73%    0.00%    0.00%   0.00000000s
SOfock:SL  1.00D-12    0.00%   23.14%    0.00%    0.09%   1.00000000s
SOfock:SS  1.00D-12    1.03%   90.87%    0.30%    0.33%   2.00000000s
>>> Total wall time: 2.00000000s
>>> Total CPU-time : 2.34375000s

########## END ITERATION NO.  11 ##########   Mon Feb 20 16:09:06 2006

It.  11    -76.11191944507      2.35D-10  6.44D-06  3.46D-06   DIIS  10    2.34375000s   LL SL SS    Mon Feb 20

########## START ITERATION NO.  12##########   Mon Feb 20 16:09:08 2006

   12 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange   WALL-time
SOfock:LL  1.00D-12    0.00%   17.18%    0.00%    0.00%   0.00000000s
SOfock:SL  1.00D-12    0.00%   29.08%    0.00%    0.86%   1.00000000s
SOfock:SS  1.00D-12   15.43%   81.26%    1.53%    2.05%   2.00000000s
>>> Total wall time: 2.00000000s
>>> Total CPU-time : 1.90039062s

########## END ITERATION NO.  12 ##########   Mon Feb 20 16:09:08 2006

It.  12    -76.11191944508      9.18D-12 -4.57D-07  4.21D-07   DIIS  10    1.90039062s   LL SL SS    Mon Feb 20

########## START ITERATION NO.  13##########   Mon Feb 20 16:09:10 2006

   13 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange   WALL-time
SOfock:LL  1.00D-12    0.00%   25.62%    0.00%    0.00%   0.00000000s
SOfock:SL  1.00D-12    0.00%   40.58%    0.00%    4.78%   1.00000000s
SOfock:SS  1.00D-12   53.33%   46.41%    2.65%   11.28%   2.00000000s
>>> Total wall time: 2.00000000s
>>> Total CPU-time : 1.24414062s

########## END ITERATION NO.  13 ##########   Mon Feb 20 16:09:10 2006

It.  13    -76.11191944508     -1.71D-13 -1.39D-07  5.63D-08   DIIS  10    1.24414062s   LL SL SS    Mon Feb 20


                               SCF - CYCLE
                               -----------

* Convergence on norm of error vector (gradient).
  Desired convergence:1.000D-07
  Allowed convergence:1.000D-06

* ERGVAL - convergence in total energy
* FCKVAL - convergence in maximum change in total Fock matrix
* EVCVAL - convergence in error vector (gradient)
--------------------------------------------------------------------------------------------------------------------------------
           Energy               ERGVAL    FCKVAL    EVCVAL      Conv.acc    CPU          Integrals   Time stamp
--------------------------------------------------------------------------------------------------------------------------------
It.   1    -39.00069943947      1.00D+20  0.00D+00  0.00D+00               0.08886719s   Bare nuc.   Mon Feb 20
It.   2    -74.80060574737      3.58D+01  1.14D+01  3.84D+00               2.85644531s   LL SL SS    Mon Feb 20
It.   3    -75.09478194712      2.94D-01 -4.18D+00  2.19D+00   DIIS   3    2.87011719s   LL SL SS    Mon Feb 20
It.   4    -76.05301528332      9.58D-01  2.29D+00  6.10D-01   DIIS   4    2.79101562s   LL SL SS    Mon Feb 20
It.   5    -76.11103662825      5.80D-02 -4.04D-01  4.49D-02   DIIS   5    2.84960938s   LL SL SS    Mon Feb 20
It.   6    -76.11183810949      8.01D-04 -2.33D-02  1.03D-02   DIIS   6    2.79296875s   LL SL SS    Mon Feb 20
It.   7    -76.11191171902      7.36D-05  2.96D-03  3.11D-03   DIIS   7    2.75000000s   LL SL SS    Mon Feb 20
It.   8    -76.11191914884      7.43D-06  6.37D-04  7.13D-04   DIIS   8    2.55371094s   LL SL SS    Mon Feb 20
It.   9    -76.11191944103      2.92D-07 -2.85D-04  8.21D-05   DIIS   9    2.44824219s   LL SL SS    Mon Feb 20
It.  10    -76.11191944484      3.81D-09 -1.65D-05  1.92D-05   DIIS  10    2.43945312s   LL SL SS    Mon Feb 20
It.  11    -76.11191944507      2.35D-10  6.44D-06  3.46D-06   DIIS  10    2.34375000s   LL SL SS    Mon Feb 20
It.  12    -76.11191944508      9.18D-12 -4.57D-07  4.21D-07   DIIS  10    1.90039062s   LL SL SS    Mon Feb 20
It.  13    -76.11191944508     -1.71D-13 -1.39D-07  5.63D-08   DIIS  10    1.24414062s   LL SL SS    Mon Feb 20
--------------------------------------------------------------------------------------------------------------------------------
* Convergence after   13 iterations.
* Average elapsed time per iteration: 
      No 2-ints :    0.00000000s
      LL SL SS  :    2.50000000s


                               TOTAL ENERGY
                               ------------

   Electronic energy                        :    -85.219160375186561

   Other contributions to the total energy
   Nuclear repulsion energy                 :      9.107240930105984

   Sum of all contributions to the energy
   Total energy                             :    -76.111919445080574


                           WARNING from EIGCHK
                           -------------------

       5 positron states intruding
         84   -37342.35751399      215.37297356
         83   -37348.24705309      209.48343445
         82   -37546.71445935       11.01602819
         81   -37552.23353654        5.49695101
         80   -37557.13204749        0.59844005


                               Eigenvalues
                               -----------


* Fermion symmetry E1 
  * Closed shell, f = 1.0000
   -20.58678391754  ( 2)       -1.35039882002  ( 2)       -0.71453729379  ( 2)       -0.58302812582  ( 2)       -0.50824835897  ( 2)
  * Virtual eigenvalues, f = 0.0000
     0.03134803410  ( 2)        0.05326457725  ( 2)        0.06685088267  ( 2)        0.06714640770  ( 2)        0.09495317575  ( 2)
     0.09507414511  ( 2)        0.10508425640  ( 2)        0.13420773430  ( 2)        0.17538359169  ( 2)        0.20685964505  ( 2)
     0.21090935648  ( 2)        0.21149450618  ( 2)        0.23462709707  ( 2)        0.25746185260  ( 2)        0.27096114324  ( 2)
     0.27304477130  ( 2)        0.29115261602  ( 2)        0.36306770108  ( 2)        0.40818737824  ( 2)        0.41277141251  ( 2)
     0.44190817790  ( 2)        0.45712159758  ( 2)        0.48751528679  ( 2)        0.50342886607  ( 2)        0.51685585589  ( 2)
     0.68745775977  ( 2)        0.72714944421  ( 2)        0.80320189512  ( 2)        0.84717434966  ( 2)        0.87043825253  ( 2)
     0.95612324329  ( 2)        1.05946377463  ( 2)        1.10002121531  ( 2)        1.18660885340  ( 2)        1.21467791556  ( 2)
     1.24035344972  ( 2)        1.24539883836  ( 2)        1.28278169402  ( 2)        1.33774035548  ( 2)        1.46319986070  ( 2)
     1.54750419633  ( 2)        2.15908261122  ( 2)        2.41141018208  ( 2)        2.42138367925  ( 2)        2.44627193003  ( 2)
     2.65263157350  ( 2)        2.69682028658  ( 2)        2.80018487290  ( 2)        3.10343342465  ( 2)        3.48959983752  ( 2)
     3.66501049330  ( 2)        3.72500663019  ( 2)        3.94313781951  ( 2)        3.96342351103  ( 2)        4.02743709359  ( 2)
     4.15330690219  ( 2)        4.78184672690  ( 2)        5.16582235468  ( 2)        7.29011588983  ( 2)        7.34696019468  ( 2)
     7.38571342881  ( 2)        7.43818570795  ( 2)        7.52369184853  ( 2)       10.29595945842  ( 2)       10.89195452574  ( 2)
    13.26737844038  ( 2)       15.76432060513  ( 2)       16.07762002583  ( 2)       16.24128441382  ( 2)       56.99315795962  ( 2)
    61.80380845268  ( 2)       62.11367430685  ( 2)       76.07883853726  ( 2)       76.30761980434  ( 2)       76.44683332569  ( 2)
   209.91429574137  ( 2)      773.47074917275  ( 2)     3113.33643670376  ( 2)    14350.61123182931  ( 2)


* HOMO - LUMO gap:

    E(LUMO) :     0.03134803 au (symmetry E1 )
  - E(HOMO) :    -0.50824836 au (symmetry E1 )
  ------------------------------------------
    gap     :     0.53959639 au


 Date and time (Linux) : Mon Feb 20 16:09:12 2006
*****************************************************
>>>> Total CPU  time used in DIRAC (Node 0): 30.13769531s
>>>> Total CPU  time used in DIRAC (Node 1): 32.15527344s
>>>> Total CPU  time used in DIRAC (Node 2): 32.13574219s
>>>> Total WALL time used in DIRAC: 33.00000000s
********** E N D   of   D I R A C  output  **********
>>>> Total CPU  time used in DIRAC (Node 3): 32.13183594s






Page last modified: 2006-02-20 16:10
For more information contact us at info@nsc.liu.se.