  ** interface to 64-bit integer MPI enabled **

DIRAC serial starts by allocating 2048000000 words (  15625.00 MB -     15.259 GB) of memory
    out of the allowed maximum of 4096000000 words (  31250.00 MB -     30.518 GB)

Note: maximum allocatable memory for serial run can be set by pam --aw/--ag

 *******************************************************************************
 *                                                                             *
 *                                O U T P U T                                  *
 *                                   from                                      *
 *                                                                             *
 *                   @@@@@    @@   @@@@@     @@@@     @@@@@                    *
 *                   @@  @@        @@  @@   @@  @@   @@                        *
 *                   @@  @@   @@   @@@@@    @@@@@@   @@                        *
 *                   @@  @@   @@   @@ @@    @@  @@   @@                        *
 *                   @@@@@    @@   @@  @@   @@  @@    @@@@@                    *
 *                                                                             *
 *                                                                             *
 %}ZS)S?$=$)]S?$%%>SS$%S$ZZ6cHHMHHHHHHHHMHHM&MHbHH6$L/:<S///</:|/:|:/::!:.::--:%
 $?S$$%$$$$?%?$(SSS$SSSHMMMMMMMMMMMMMMMMMM6H&6S&SH&&k?6$r~::://///::::::.:::-::$
 (%?)Z??$$$(S%$>$)S6HMMMMMMMMMMMMMMMMMMMMMMR6M]&&$6HR$&6(i::::::|i|:::::::-:-::(
 $S?$$)$?$%?))?S/]#MMMMMMMMMMMMMMMMMMMMMMMMMMHM1HRH9R&$$$|):?:/://|:/::/:/.::.:$
 SS$%%?$%((S)?Z[6MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM&HF$$&/)S?<~::!!:::::::/:-:|.S
 SS%%%%S$%%%$$MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHHHHHM>?/S/:/:::`:/://:/::-::S
 ?$SSSS?%SS$)MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM/4?:S:/:::/:::/:/:::.::?
 S$(S?S$%(?$HMMMMMMMMMMMMMMMMM#&7RH99MMMMMMMMMMMMMMMMMMHHHd$/:::::/::::::-//.:.S
 (?SS(%)S&HMMMMMMMMMMMMMMMMM#S|///???$9HHMMMMMMMMMDSZ&1S/?</>?~:///::|/!:/-:-:.(
 $S?%?<H(MMMMMMMMMMMMMMMMR?`. :.:`::<>:``?/*?##*)$:/>       `((%://::/:::::/::/$
 S$($$)HdMMMMMMMMMMMMMMMP: . `   `  `    `      `-            `Z<:>?::/:::::|:iS
 c%%%&HMMMMMMMMMMMMMMMM6:                                      `$%)>%%</>!:::::c
 S?%/MMMMMMMMMMMMMMMMMMH-                                        /ZSS>?:?~:;/::S
 $SZ?MMMMMMMMMMMMMMMMMH?.                                        \"&((/?//?|:::$
 $%$%&MMMMMMMMMMMMMMMMM:.                                          ?%/S:</::/::$
 ($?}&HMMMMMMMMMMMMMMMM>:                                          $%%<?/i:|i::(
 Z$($&MMMMMMMMMMMMMMMMHk(:.  . -                                   .S/\?\?/!:/:Z
 (??$<HMMMMMMMMMMMMMMMFk|:   -.-.                                  :%/%/(:/:ii|(
 SZ(S?]MMMMMMMMMMMMMMHS?:- -  ::.:                                  |/S:</::?||S
 $%)$$(MMMMMMMMMMMMMMR):`:. :.:::`,,/bcokb/_                       :S?%?|~:/:/:$
 %$$%$)[[?$?MMMMMMMMMM: :.:-.::::$7?<&7&MMMMMMM#/           _ .. ..:</?:(:/::::%
 $$$?Z?HHH~|/MMMMMMMMM/`.-.:.:/:%%%%?dHMMMMMMMMMMH?,-   .,bMMMM6//./i~/~:<:::/:$
 $($S$M//::S?ZHMMMMMH/:.`:::.:/%S/&MMHMMMMMMMMRM&><   ,HMMMMMMMF  :::?:///:|:::$
 )[$S$S($|_i:#>::*H&?/::.::/:\"://:?>>`:&HMHSMMMM$:`-   MMHMMMMHHT .)i/?////::/)
 $$[$$>$}:dHH&$$--?S::-:.:::--/-:``./::>%Zi?)&/?`:.`   `H?$T*\" `  /%?>%:)://ii$
 $&=&/ZS}$RF<:?/-.|%r/:::/:/:`.-.-..|::S//!`\"``          >??:    `SS<S:)!/////$
 Z&]>b[Z(Z?&%:::../S$$:>:::i`.`. `-.`  `                         ,>%%%:>/>/!|:/Z
 $$&/F&1$c$?>:>?/,>?$$ZS/::/:-: ...                              |S?S)S?<~:::::$
 &$&$&$k&>>|?<:<?((/$[/?)i~/:/. - -                              S?:%%%?/:::/::&
 =[/Z[[Fp[MMH$>?Z&S$$$/$S///||..-           -.-                  /((S$:%<:///:/=
 $&>1MHHMMMM6M9MMMM$Z$}$S%/:::.`.            .:/,,,dcb>/:.       ((SSSS%:)!//i|$
 MMMMMMMMMMMR&&RRRHR&&($(?:|i::-             .:%&S&$[&H&``     ../>%;/?>??:<::>M
 MMMMMMMMMMMMS/}S$&&H&[$SS//:::.:.   . . .v</Jq1&&D]&M&<,      :/::/?%%)S>?://:M
 MMMMMMMMMMMM?}$/$$kMM&&$(%/?//:..`.  .|//1d/`://?*/*/\"` `     .:/(SS$%(S%)):%M
 MMMMMMMMMMMM(}$$>&&MMHR#$S%%:?::.:|-.`:;&&b/D/$p=qpv//b/~`   :/~~%%??$=$)Z$S+;M
 MMMMMMMMMMMM[|S$$Z1]MMMMD[$?$:>)/::: :/?:``???bD&{b<<-`     .,:/)|SS(}Z/$$?/<SM
 MMMMMMMMMMMM||$)&7k&MMMMH9]$$??Z%|!/:i::`  `` .             SS?SS?Z/]1$/&$c/$SM
 MMMMMMMMMMMM| -?>[&]HMMMMMMMH1[/7SS(?:/..-` ::/Sc,/_,     _<$?SS%$S/&c&&$&>//<M
 MMMMMMMMMMMMR  `$&&&HMM9MMMMMMM&&c$%%:/:/:.:.:/\?\?/\    _MMHk/7S/]dq&1S<&&></M
 MMMMMMMMMMMMM?  :&96MHMMMMMMMMMMMHHk[S%(<<:// `         ,MMMMMMM&/Z6H]DkH]1$&&M
 MMMMMMMMMMMMMD    99H9HMMMMMMMMMMMMMMMb&%$<:i.:....    .MMMMMMMMM6HHHRH&H&H1SFM
 MMMMMMMMMMMMMM|   `?HMMMMMMMMMMMMMMMMMMMHk6k&>$&Z$/?_.bHMMMMMMMMMMM&6HRM9H6]ZkM
 MMMMMMMMMMMMMMM/    `TMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHMH6RH&R6&M
 MMMMMMMMMMMMMMMM    -|?HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMFHH6HMD&&M
 MMMMMMMMMMMMMMMMk  ..:~?9MMMMMMMMMMMMM#`:MMMMMMMMMMMMMMMMMMMMMMMMMMMMM9MHkR6&FM
 MMMMMMMMMMMMMMMMM/  .-!:%$ZHMMMMMMMMMR` dMMMMMMMMMMMMMMMMMMMMMMMMMMMMM9MRMHH9&M
 MMMMMMMMMMMMMMMMMML,:.-|::/?&&MMMMMM` .MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHRMH&&6M
 MMMMMMMMMMMMMMMMMMMc%>/:::i<:SMMMMMMHdMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHHM&969kM
 MMMMMMMMMMMMMMMMMMMMSS/$$/(|HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHH&HH&M
 MMMMMMMMMMMMMMMMMMMM6S/?/MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMR96H1DR1M
 MMMMMMMMMMMMMMMMMMMMM&$MHMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMHMH691&&M
 MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&R&9ZM
 MMMMMMMMMMMMMMMMMMMMMMMMMRHMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&96][6M
 MMMMMMMMMMMMMMMMMMMMMMMMp?:MMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMM96HH1][FM
 MMMMMMMMMMMMMMMMMMMMMMMM> -HMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMMH&1k&$&M
 *******************************************************************************
 *                                                                             *
 *         =========================================================           *
 *                     Program for Atomic and Molecular                        *
 *          Direct Iterative Relativistic All-electron Calculations            *
 *         =========================================================           *
 *                                                                             *
 *                                                                             *
 *    Written by:                                                              *
 *                                                                             *
 *    Andre S. P. Gomes        CNRS/Universite de Lille          France        *
 *    Trond Saue               Universite Toulouse III           France        *
 *    Lucas Visscher           Vrije Universiteit Amsterdam      Netherlands   *
 *    Hans Joergen Aa. Jensen  University of Southern Denmark    Denmark       *
 *    Radovan Bast             UiT The Arctic University of      Norway        *
 *                                                                             *
 *    with contributions from:                                                 *
 *                                                                             *
 *    Ignacio Agustin Aucar    Northeast National University     Argentina     *
 *    Vebjoern Bakken          University of Oslo                Norway        *
 *    Kenneth G. Dyall         Schrodinger, Inc., Portland       USA           *
 *    Sebastien Dubillard      University of Strasbourg          France        *
 *    Ulf Ekstroem             University of Oslo                Norway        *
 *    Ephraim Eliav            University of Tel Aviv            Israel        *
 *    Thomas Enevoldsen        University of Southern Denmark    Denmark       *
 *    Elke Fasshauer           University of Aarhus              Denmark       *
 *    Timo Fleig               Universite Toulouse III           France        *
 *    Olav Fossgaard           UiT The Arctic University of      Norway        *
 *    Loic Halbert             Universite de Lille               France        *
 *    Erik D. Hedegaard        Lund University                   Sweden        *
 *    Trygve Helgaker          University of Oslo                Norway        *
 *    Benjamin Helmich-Paris   Max Planck Institute f. Coal Res. Germany       *
 *    Johan Henriksson         Linkoeping University             Sweden        *
 *    Miroslav Ilias           Matej Bel University              Slovakia      *
 *    Christoph R. Jacob       TU Braunschweig                   Germany       *
 *    Stefan Knecht            ETH Zuerich                       Switzerland   *
 *    Stanislav Komorovsky     UiT The Arctic University of      Norway        *
 *    Ossama Kullie            University of Kassel              Germany       *
 *    Jon K. Laerdahl          University of Oslo                Norway        *
 *    Christoffer V. Larsen    University of Southern Denmark    Denmark       *
 *    Yoon Sup Lee             KAIST, Daejeon                    South Korea   *
 *    Huliyar S. Nataraj       BME/Budapest Univ. Tech. & Econ.  Hungary       *
 *    Malaya Kumar Nayak       Bhabha Atomic Research Centre     India         *
 *    Patrick Norman           Stockholm Inst. of Technology     Sweden        *
 *    Malgorzata Olejniczak    University of Warsaw              Poland        *
 *    Jeppe Olsen              Aarhus University                 Denmark       *
 *    Jogvan Magnus H. Olsen   University of Southern Denmark    Denmark       *
 *    Young Choon Park         KAIST, Daejeon                    South Korea   *
 *    Jesper K. Pedersen       University of Southern Denmark    Denmark       *
 *    Markus Pernpointner      University of Heidelberg          Germany       *
 *    Roberto Di Remigio       UiT The Arctic University of      Norway        *
 *    Kenneth Ruud             UiT The Arctic University of      Norway        *
 *    Pawel Salek              Stockholm Inst. of Technology     Sweden        *
 *    Bernd Schimmelpfennig    Karlsruhe Institute of Technology Germany       *
 *    Bruno Senjean            University of Leiden              Netherlands   *
 *    Avijit Shee              University of Michigan            USA           *
 *    Jetze Sikkema            Vrije Universiteit Amsterdam      Netherlands   *
 *    Andreas J. Thorvaldsen   UiT The Arctic University of      Norway        *
 *    Joern Thyssen            University of Southern Denmark    Denmark       *
 *    Joost van Stralen        Vrije Universiteit Amsterdam      Netherlands   *
 *    Marta L. Vidal           Technical University of Denmark   Denmark       *
 *    Sebastien Villaume       Linkoeping University             Sweden        *
 *    Olivier Visser           University of Groningen           Netherlands   *
 *    Toke Winther             University of Southern Denmark    Denmark       *
 *    Shigeyoshi Yamamoto      Chukyo University                 Japan         *
 *                                                                             *
 *    For more information about the DIRAC code see http://diracprogram.org    *
 *                                                                             *
 *    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 DIRAC19 (2019), written by                                       *
 *    A. S. P. Gomes, T. Saue, L. Visscher, H. J. Aa. Jensen, and R. Bast,     *
 *    with contributions from I. A. Aucar, V. Bakken, K. G. Dyall,             *
 *    S. Dubillard, U. Ekstroem, E. Eliav, T. Enevoldsen, E. Fasshauer,        *
 *    T. Fleig, O. Fossgaard, L. Halbert, E. D. Hedegaard, T. Helgaker,        *
 *    J. Henriksson, M. Ilias, Ch. R. Jacob, S. Knecht, S. Komorovsky,         *
 *    O. Kullie, J. K. Laerdahl, C. V. Larsen, Y. S. Lee, H. S. Nataraj,       *
 *    M. K. Nayak, P. Norman, M. Olejniczak, J. Olsen, J. M. H. Olsen,         *
 *    Y. C. Park, J. K. Pedersen, M. Pernpointner, R. Di Remigio, K. Ruud,     *
 *    P. Salek, B. Schimmelpfennig, B. Senjean, A. Shee, J. Sikkema,           *
 *    A. J. Thorvaldsen, J. Thyssen, J. van Stralen, M. L. Vidal, S. Villaume, *
 *    O. Visser, T. Winther, and S. Yamamoto (see http://diracprogram.org).    *
 *                                                                             *
 *******************************************************************************


Version information
-------------------

Branch        | unknown
Commit hash   | unknown
Commit author | unknown
Commit date   | unknown


Configuration and build information
-----------------------------------

Who compiled             | root
Compiled on server       | localhost.localdomain
Operating system         | Linux-3.10.0-693.el7.x86_64
CMake version            | 3.0.0
CMake generator          | Unix Makefiles
CMake build type         | release
Configuration time       | 2020-03-23 08:28:38.851168
Python version           | 2.7.5
Fortran compiler         | /opt/openmpi/bin/mpif90
Fortran compiler version | 15.0
Fortran compiler flags   |  -w -assume byterecl -g -traceback -DVAR_IFORT  -i8
C compiler               | /opt/openmpi/bin/mpicc
C compiler version       | 15.0
C compiler flags         |  -g -wd981 -wd279 -wd383 -wd1572 -wd177 
C++ compiler             | /usr/bin/g++
C++ compiler version     | 4.8.5
C++ compiler flags       |  -g -Wall -Wno-unknown-pragmas -Wno-sign-compare -Woverloaded-virtual -Wwrite-strings -Wno-unused 
Static linking           | False
64-bit integers          | True
MPI parallelization      | True
MPI launcher             | /opt/openmpi/bin/mpiexec
Math libraries           | unknown
Builtin BLAS library     | OFF
Builtin LAPACK library   | OFF
Explicit libraries       | unknown
Compile definitions      | HAVE_MKL_BLAS;HAVE_MKL_LAPACK;HAVE_MPI;VAR_MPI;VAR_MPI2;USE_MPI_MOD_F90;SYS_LINUX;PRG_DIRAC;INT_STAR8;INSTALL_WRKMEM=64000000;BUILD_GEN1INT;HAS_PELIB;MOD_QCORR;HAS_STIELTJES


 LAPACK integer*4/8 selftest passed
 Selftest of ISO_C_BINDING Fortran - C/C++ interoperability PASSED

Execution time and host
-----------------------

 
     Date and time (Linux)  : Wed May 20 02:48:30 2020
     Host name              : localhost.localdomain                   


Contents of the input file
--------------------------

!                                                                                                   
**DIRAC                                                                                             
.TITLE                                                                                              
Cd+ ion. DHF test calculations.                                                                     
.WAVE F                                                                                             
.PROPERTIES                                                                                         
.4INDEX                                                                                             
.ANALYZE                                                                                            
**ANALYZE                                                                                           
.MULPOP                                                                                             
*MULPOP                                                                                             
.VECPOP                                                                                             
1..100                                                                                              
#################################                                                                   
**HAMILTONIAN                                                                                       
.DOSSSS                                                                                             
**INTEGRALS                                                                                         
*READIN                                                                                             
.UNCONTRACT                                                                                         
**WAVE FUNCTIONS                                                                                    
.SCF                                                                                                
*SCF                                                                                                
.EVCCNV                                                                                             
1.0E-9 1.0E-8                                                                                       
.CNVINT                                                                                             
0.01 0.0001                                                                                         
.CLOSED SHELL                                                                                       
46                                                                                                  
.MAXITR                                                                                             
50                                                                                                  
**PROPERTIES                                                                                        
*EXPECTATION                                                                                        
.OPERATOR                                                                                           
 CM010203                                                                                           
**MOLTRA                                                                                            
.ACTIVE                                                                                             
energy   -2.0 2.0 0.1                                                                               
.PRPTRA                                                                                             
*PRPTRA                                                                                             
# we need this print level to get all MO mtx elements printed                                       
.PRINT                                                                                              
3                                                                                                   
# eEDM operators                                                                                    
.OPERATOR                                                                                           
 'Heff_EDM'                                                                                         
 iBETAGAM                                                                                           
 EDM                                                                                                
 COMFACTOR                                                                                          
 1.0000                                                                                             
*END OF                                                                                             
                                                                                                    


Contents of the molecule file
-----------------------------

INTGRL                                                                                              
Cd+ DHF+REL-CCSD Dyall.vtz basis                                                                    
Basis from Ken Dyall                                                                                
C   1  1 2  Y  X                                                                                    
       48.    1                                                                                     
Cd     .0000000000        0.0000000000        0.0000000000                                          
LARGE BASIS d-aug-dyall.cv2z                                                                        
FINISH                                                                                              
                                                                                                    
                                                                                                    


    *************************************************************************
    ******************** Cd+ ion. DHF test calculations. ********************
    *************************************************************************

 Jobs in this run:
   * Wave function
   * Analysis
   * Properties
   * Transformation to Molecular Spinor basis


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

   CODATA Recommended Values of the Fundamental Physical Constants: 1998  
                Peter J. Mohr and Barry N. Taylor                         
   Journal of Physical and Chemical Reference Data, Vol. 28, No. 6, 1999  
 * The speed of light :        137.0359998
 * Running in four-component mode
 * Direct evaluation of the following two-electron integrals:
   - LL-integrals
   - SL-integrals
   - SS-integrals
   - GT-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 ******************
    *************************************************************************

 Default print level:        1
 Nuclear model: Gaussian charge distribution.

 Two-electron integrals not calculated.


 Ordinary (field-free non-relativistic) Hamiltonian integrals not calculated.



 Changes of defaults for *READIN
 -------------------------------


 Uncontracted basis forced, irrespective of basis input file.



   ***************************************************************************
   ****************** Output from MOLECULE input processing ******************
   ***************************************************************************



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

  Cd+ DHF+REL-CCSD Dyall.vtz basis                                        
  Basis from Ken Dyall                                                    
  Nuclear Gaussian exponent for atom of charge  48.000 :    1.9648636595D+08


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

  Symmetry operations: 2



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

Point group: C2v

   * The point group was generated by:

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

   * Group multiplication table

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

   * Character table

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

   * Direct product table

        | A1   B2   B1   A2 
   -----+--------------------
    A1  | A1   B2   B1   A2 
    B2  | B2   A1   A2   B1 
    B1  | B1   A2   A1   B2 
    A2  | A2   B1   B2   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
    B2   k
    B1   j
    A2   i

  QM-QM nuclear repulsion energy :      0.000000000000



                                 Isotopic Masses
                                 ---------------

                           Cd        113.903361

                       Total mass:   113.903361 amu
                       Natural abundance:  28.730 %

 Center-of-mass coordinates (a.u.):       0.000000000000000   0.000000000000000   0.000000000000000


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

  Number of atom types :    1
  Total number of atoms:    1

  label    atoms   charge   prim    cont     basis   
  ----------------------------------------------------------------------
  Cd          1      48     193     193      L  - [23s16p12d5f|23s16p12d5f]                                      
                            442     442      S  - [16s35p21d12f5g|16s35p21d12f5g]                                
  ----------------------------------------------------------------------
                            193     193      L  - large components
                            442     442      S  - small components
  ----------------------------------------------------------------------
  total:      1      48     635     635

  Cartesian basis used.
  Threshold for integrals (to be written to file):  1.00D-15


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

  Atom type   1
   1s-3s: K.G. Dyall, Theor. Chem. Acc. (2016) 135:128                            
   4s-7s: K.G. Dyall, J. Phys. Chem. A. (2009) 113:12638.                         
   2p-3p: K.G. Dyall, Theor. Chem. Acc. (2016) 135:128                            
   4p-6p: K.G. Dyall, Theor. Chem. Acc. (1998) 99:366;                            
          revision K.G. Dyall, Theor. Chem. Acc. (2006) 115:441.                  
      7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172.                          
      3d: K.G. Dyall and A.S.P. Gomes, unpublished.                               
      4d: K.G. Dyall, Theor. Chem. Acc. (2007) 117:483.                           
      5d: K.G. Dyall, Theor. Chem. Acc. (2004) 112:403;                           
          revision K.G. Dyall and A.S.P. Gomes, Theor. Chem. Acc. (2009) 125:97.  


  Cartesian Coordinates (bohr)
  ----------------------------

  Total number of coordinates:  3


   1   Cd       x      0.0000000000
   2            y      0.0000000000
   3            z      0.0000000000



  Cartesian coordinates in XYZ format (Angstrom)
  ----------------------------------------------

    1
 
Cd     0.0000000000   0.0000000000   0.0000000000


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

  Number of coordinates in each symmetry:     1    1    1    0


  Symmetry  A1 ( 1)

    1   Cd    z    3


  Symmetry  B2 ( 2)

    2   Cd    y    2


  Symmetry  B1 ( 3)

    3   Cd    x    1


  This is an atomic calculation.


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

   * Large components:   20
     1  L Cd  1 s        2  L Cd  1 px       3  L Cd  1 py       4  L Cd  1 pz       5  L Cd  1 dxx      6  L Cd  1 dxy 
     7  L Cd  1 dxz      8  L Cd  1 dyy      9  L Cd  1 dyz     10  L Cd  1 dzz     11  L Cd  1 fxxx    12  L Cd  1 fxxy
    13  L Cd  1 fxxz    14  L Cd  1 fxyy    15  L Cd  1 fxyz    16  L Cd  1 fxzz    17  L Cd  1 fyyy    18  L Cd  1 fyyz
    19  L Cd  1 fyzz    20  L Cd  1 fzzz
   * Small components:   35
    21  S Cd  1 s       22  S Cd  1 px      23  S Cd  1 py      24  S Cd  1 pz      25  S Cd  1 dxx     26  S Cd  1 dxy 
    27  S Cd  1 dxz     28  S Cd  1 dyy     29  S Cd  1 dyz     30  S Cd  1 dzz     31  S Cd  1 fxxx    32  S Cd  1 fxxy
    33  S Cd  1 fxxz    34  S Cd  1 fxyy    35  S Cd  1 fxyz    36  S Cd  1 fxzz    37  S Cd  1 fyyy    38  S Cd  1 fyyz
    39  S Cd  1 fyzz    40  S Cd  1 fzzz    41  S Cd  1 g400    42  S Cd  1 g310    43  S Cd  1 g301    44  S Cd  1 g220
    45  S Cd  1 g211    46  S Cd  1 g202    47  S Cd  1 g130    48  S Cd  1 g121    49  S Cd  1 g112    50  S Cd  1 g103
    51  S Cd  1 g040    52  S Cd  1 g031    53  S Cd  1 g022    54  S Cd  1 g013    55  S Cd  1 g004


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

   * Large components:   20
     1  L A1 Cd s        2  L A1 Cd pz       3  L A1 Cd dxx      4  L A1 Cd dyy      5  L A1 Cd dzz      6  L A1 Cd fxxz
     7  L A1 Cd fyyz     8  L A1 Cd fzzz     9  L B2 Cd py      10  L B2 Cd dyz     11  L B2 Cd fxxy    12  L B2 Cd fyyy
    13  L B2 Cd fyzz    14  L B1 Cd px      15  L B1 Cd dxz     16  L B1 Cd fxxx    17  L B1 Cd fxyy    18  L B1 Cd fxzz
    19  L A2 Cd dxy     20  L A2 Cd fxyz
   * Small components:   35
    21  S A1 Cd s       22  S A1 Cd pz      23  S A1 Cd dxx     24  S A1 Cd dyy     25  S A1 Cd dzz     26  S A1 Cd fxxz
    27  S A1 Cd fyyz    28  S A1 Cd fzzz    29  S A1 Cd g400    30  S A1 Cd g220    31  S A1 Cd g202    32  S A1 Cd g040
    33  S A1 Cd g022    34  S A1 Cd g004    35  S B2 Cd py      36  S B2 Cd dyz     37  S B2 Cd fxxy    38  S B2 Cd fyyy
    39  S B2 Cd fyzz    40  S B2 Cd g211    41  S B2 Cd g031    42  S B2 Cd g013    43  S B1 Cd px      44  S B1 Cd dxz 
    45  S B1 Cd fxxx    46  S B1 Cd fxyy    47  S B1 Cd fxzz    48  S B1 Cd g301    49  S B1 Cd g121    50  S B1 Cd g103
    51  S A2 Cd dxy     52  S A2 Cd fxyz    53  S A2 Cd g310    54  S A2 Cd g130    55  S A2 Cd g112


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

  Number of orbitals in each symmetry:          270   150   150    65
  Number of large orbitals in each symmetry:     90    43    43    17
  Number of small orbitals in each symmetry:    180   107   107    48

* Large component functions

  Symmetry  A1 ( 1)

       23 functions:    Cd s   
       16 functions:    Cd pz  
       12 functions:    Cd dxx 
       12 functions:    Cd dyy 
       12 functions:    Cd dzz 
        5 functions:    Cd fxxz
        5 functions:    Cd fyyz
        5 functions:    Cd fzzz

  Symmetry  B2 ( 2)

       16 functions:    Cd py  
       12 functions:    Cd dyz 
        5 functions:    Cd fxxy
        5 functions:    Cd fyyy
        5 functions:    Cd fyzz

  Symmetry  B1 ( 3)

       16 functions:    Cd px  
       12 functions:    Cd dxz 
        5 functions:    Cd fxxx
        5 functions:    Cd fxyy
        5 functions:    Cd fxzz

  Symmetry  A2 ( 4)

       12 functions:    Cd dxy 
        5 functions:    Cd fxyz

* Small component functions

  Symmetry  A1 ( 1)

       16 functions:    Cd s   
       35 functions:    Cd pz  
       21 functions:    Cd dxx 
       21 functions:    Cd dyy 
       21 functions:    Cd dzz 
       12 functions:    Cd fxxz
       12 functions:    Cd fyyz
       12 functions:    Cd fzzz
        5 functions:    Cd g400
        5 functions:    Cd g220
        5 functions:    Cd g202
        5 functions:    Cd g040
        5 functions:    Cd g022
        5 functions:    Cd g004

  Symmetry  B2 ( 2)

       35 functions:    Cd py  
       21 functions:    Cd dyz 
       12 functions:    Cd fxxy
       12 functions:    Cd fyyy
       12 functions:    Cd fyzz
        5 functions:    Cd g211
        5 functions:    Cd g031
        5 functions:    Cd g013

  Symmetry  B1 ( 3)

       35 functions:    Cd px  
       21 functions:    Cd dxz 
       12 functions:    Cd fxxx
       12 functions:    Cd fxyy
       12 functions:    Cd fxzz
        5 functions:    Cd g301
        5 functions:    Cd g121
        5 functions:    Cd g103

  Symmetry  A2 ( 4)

       21 functions:    Cd dxy 
       12 functions:    Cd fxyz
        5 functions:    Cd g310
        5 functions:    Cd g130
        5 functions:    Cd g112


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

 * Print level:    0
 * Dirac-Coulomb Hamiltonian
 * Default integral flags passed to all modules
   - LL-integrals:     1
   - LS-integrals:     1
   - SS-integrals:     1
   - GT-integrals:     0
 * 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)


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

 Wave function types requested (in input order):
     HF        

 Wave function jobs in execution order (expanded):
 * Hartree-Fock calculation
===========================================================================
 *SCF: Set-up for Hartree-Fock calculation:
===========================================================================
 * Number of fermion irreps: 1
 * Closed shell SCF calculation with    46 electrons in   23 orbitals.
 * Sum of atomic potentials used for start guess
 * General print level   :   0

 ***** INITIAL TRIAL SCF FUNCTION *****
 * Trial vectors read from file DFCOEF
 * Scaling of active-active block correction to open shell Fock operator    0.500000
   to improve convergence (default value).
   The final open-shell orbital energies are recalculated with 1.0 scaling,
   such that all occupied orbital energies correspond to Koopmans' theorem ionization energies.

 ***** SCF CONVERGENCE CRITERIA *****
 * Convergence on norm of error vector (gradient).
   Desired convergence:1.000D-09
   Allowed convergence:1.000D-08

 ***** 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
 * No quadratic convergent Hartree-Fock
 * Contributions from 2-electron integrals to Fock matrix:
   LL-integrals.
   SL-integrals below SCF convergence  1.0D-02
   SS-integrals below SCF convergence  1.0D-04
    ---> this is default setting from Hamiltonian input
 ***** OUTPUT CONTROL *****
 * Only electron eigenvalues written out.


   ***************************************************************************
   ***************************** Analysis module *****************************
   ***************************************************************************

 Jobs in this run:
 * Mulliken population analysis
===========================================================================
 POPINP: Mulliken population analysis
===========================================================================
 * Gross populations
 * Label definitions based on SO-labels
 * Number of spinors analyzed:
    - Orbitals in fermion ircop E1  :1..100                                                                  
 * Print level:    1


   ***************************************************************************
   ***************************** Property module *****************************
   ***************************************************************************

 * Print level:   0
 * Input label: **PROPE
 * Properties calculated for the following wave functions:
     1: DHF 
 These initial settings of center and origins might be changed later:
 * Operator center (a.u.):      0.0000000000      0.0000000000      0.0000000000
 * Gauge origin    (a.u.):      0.0000000000      0.0000000000      0.0000000000
 * Dipole origin   (a.u.):      0.0000000000      0.0000000000      0.0000000000
===========================================================================
 EXPINP: Expectation values
===========================================================================
 * The following expectation values will be calculated:
    1  CM010203             B1      T+
...........................................................................
      Operator type DIAGONAL : scalar operator
      Labels and factors     : CM010203 +00+     1.0000000000000 (real)     
...........................................................................
---------------------------------------------------------------------------
===========================================================================
   Magnetic properties:
===========================================================================
  4c EDM2 operator: strength multiplied by +4*CVAL, PFAC(1)=0.548144D+03
 EDM: PLABEL SET to KINENERG, factor +4*c*field_strength
  i*BETA*GAMMA5 operator, setting IATIM=-1
  exception: i*BETA*GAMMA5 operator, setting IATIM = -1
===========================================================================
 TRPINP: Property integral transformation
===========================================================================
 * Print level:    3
 *The following operators will be transformed:
    1  XDIPLEN              B1      T+
...........................................................................
      Operator type DIAGONAL : scalar operator
      Labels and factors     : XDIPLEN  +00+     1.0000000000000 (real)     
...........................................................................
    2  YDIPLEN              B2      T+
...........................................................................
      Operator type DIAGONAL : scalar operator
      Labels and factors     : YDIPLEN  +00+     1.0000000000000 (real)     
...........................................................................
    3  ZDIPLEN              A1      T+
...........................................................................
      Operator type DIAGONAL : scalar operator
      Labels and factors     : ZDIPLEN  +00+     1.0000000000000 (real)     
...........................................................................
    4  Heff_EDM             A2      T-
...........................................................................
      Operator type BETAGAMMA5 : i[beta gamma5]P
      Labels and factors     : KINENERG 0+-0     548.14399923777 (real)     
...........................................................................
---------------------------------------------------------------------------



===========================================================================
 TRAINP: Set-up for index transformation
===========================================================================

 * General print level   :   0
 * Electronic orbitals only.
 * Total active space.
    Fermion ircop:E1 
     No explicit orbitals specified 

 * Set-up for 2-index transformation
 * Active spaces:
    Fermion ircop:E1 
     No explicit orbitals specified for index  1
     No explicit orbitals specified for index  2

 * Set-up for 4-index transformation
 * Following scheme      :   6
 - write half-transformed integrals (ij|rs) to disk
 - sorting of intermediate 1HT integrals is disabled
 * Screening threshold :1.00E-14
 * MO integral threshold :1.00E-14
 * Gaunt Integrals not transformed.
 * 4-index transformed integrals written to file.
 * Active spaces:
    Fermion ircop:E1 
     No explicit orbitals specified for index  1
     No explicit orbitals specified for index  2
     No explicit orbitals specified for index  3
     No explicit orbitals specified for index  4


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



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



                      Nuclear contribution to dipole moments
                      --------------------------------------

                               au             Debye

                    z      0.00000000      0.00000000

                        1 Debye =   2.54177000 a.u. 

Total time used in ONEGEN (CPU)  0.26630700s and (WALL)  0.28104806s


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

   L   A1    * Deleted:         17(Proj:         17, Lindep:          0) Smin: 0.54E-03
   L   B2    * Deleted:          5(Proj:          5, Lindep:          0) Smin: 0.54E-02
   L   B1    * Deleted:          5(Proj:          5, Lindep:          0) Smin: 0.54E-02
   L   A2    * Deleted:          0(Proj:          0, Lindep:          0) Smin: 0.15E-01
   S   A1    * Deleted:         48(Proj:         48, Lindep:          0) Smin: 0.42E-06
   S   B2    * Deleted:         17(Proj:         17, Lindep:          0) Smin: 0.42E-06
   S   B1    * Deleted:         17(Proj:         17, Lindep:          0) Smin: 0.42E-06
   S   A2    * Deleted:          5(Proj:          5, Lindep:          0) Smin: 0.49E-04


                                Output from MODHAM
                                ------------------

 * Applied strict kinetic balance !
 * Applied SL-regrouping on AO2MO tranf.matrix in SLSORT.


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

No. of positive energy orbitals (NESH):   166
No. of negative energy orbitals (NPSH):   166
Total no. of orbitals           (NORB):   332
 >>> CPU  time used in PAMSET is   0.36 seconds
 >>> WALL time used in PAMSET is   0.38 seconds


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


*** INFO *** No trial vectors found.
 Using bare nucleus approximation for initial trial vectors.
             Improved by a sum of atomic screening potentials.


########## START ITERATION NO.   1 ##########   Wed May 20 02:48:30 2020

E_HOMO...E_LUMO, symmetry 1:   189  -0.42367  190  -0.22731

=> Calculating sum of orbital energies
It.    1    -3371.290036237      0.00D+00  0.00D+00  0.00D+00               0.87729600s   Atom. scrpot   Wed May 20

########## START ITERATION NO.   2 ##########   Wed May 20 02:48:31 2020


* GETGAB: label "GABAO1XX" not found; calling GABGEN.
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    3.97%   27.92%    4.09%    6.09%   0.46644795s
 >>> CPU  time used in SO Fock is   1.05 seconds
 >>> WALL time used in SO Fock is   1.05 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.68287  190  -0.68063
>>> Total wall time:  1.13504910s, and total CPU time :  1.13021400s

########## END ITERATION NO.   2 ##########   Wed May 20 02:48:32 2020

It.    2    -5618.881830849      2.25D+03 -2.39D+02  9.68D+01               1.13504910s   LL             Wed May 20

########## START ITERATION NO.   3 ##########   Wed May 20 02:48:32 2020

    3 *** Differential density matrix. DCOVLP     = 1.0111
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    3.97%   31.38%    3.30%    5.30%   0.45797396s
 >>> CPU  time used in SO Fock is   0.47 seconds
 >>> WALL time used in SO Fock is   0.47 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.36593  190  -0.60720
>>> Total wall time:  0.56612301s, and total CPU time :  0.56083400s

########## END ITERATION NO.   3 ##########   Wed May 20 02:48:33 2020

It.    3    -5619.156694191      2.75D-01  2.21D+00  2.20D+00   DIIS   2    0.56612301s   LL             Wed May 20

########## START ITERATION NO.   4 ##########   Wed May 20 02:48:33 2020

    4 *** Differential density matrix. DCOVLP     = 0.9769
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    3.97%   32.23%    3.58%    5.29%   0.45982099s
 >>> CPU  time used in SO Fock is   0.48 seconds
 >>> WALL time used in SO Fock is   0.48 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.49520  190  -0.62977
>>> Total wall time:  0.57005596s, and total CPU time :  0.56476500s

########## END ITERATION NO.   4 ##########   Wed May 20 02:48:33 2020

It.    4    -5619.199731869      4.30D-02 -1.05D+00  1.22D+00   DIIS   3    0.57005596s   LL             Wed May 20

########## START ITERATION NO.   5 ##########   Wed May 20 02:48:33 2020

    5 *** Differential density matrix. DCOVLP     = 1.0090
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    3.94%   33.62%    3.32%    5.09%   0.45428920s
 >>> CPU  time used in SO Fock is   0.47 seconds
 >>> WALL time used in SO Fock is   0.47 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.47936  190  -0.62592
>>> Total wall time:  0.56203413s, and total CPU time :  0.55668500s

########## END ITERATION NO.   5 ##########   Wed May 20 02:48:34 2020

It.    5    -5619.236285402      3.66D-02  4.48D-01  8.62D-02   DIIS   4    0.56203413s   LL             Wed May 20

########## START ITERATION NO.   6 ##########   Wed May 20 02:48:34 2020

    6 *** Differential density matrix. DCOVLP     = 0.9989
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    4.47%   37.50%    3.69%    6.03%   0.45026112s
 >>> CPU  time used in SO Fock is   0.46 seconds
 >>> WALL time used in SO Fock is   0.46 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.48002  190  -0.62586
>>> Total wall time:  0.55436301s, and total CPU time :  0.54882700s

########## END ITERATION NO.   6 ##########   Wed May 20 02:48:34 2020

It.    6    -5619.236588796      3.03D-04 -3.51D-02  4.92D-03   DIIS   5    0.55436301s   LL             Wed May 20

########## START ITERATION NO.   7 ##########   Wed May 20 02:48:34 2020

SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    4.47%   27.36%    5.01%    7.81%   0.45843601s
SOfock:SL  1.00D-12    7.32%   33.88%    5.72%   15.41%   4.25887775s
 >>> CPU  time used in SO Fock is   4.74 seconds
 >>> WALL time used in SO Fock is   4.74 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.30423  190  -0.55457
>>> Total wall time:  4.82240200s, and total CPU time :  4.82267200s

########## END ITERATION NO.   7 ##########   Wed May 20 02:48:39 2020

It.    7    -5592.414364213     -2.68D+01  2.79D+02  9.88D+01               4.82240200s   LL SL          Wed May 20

########## START ITERATION NO.   8 ##########   Wed May 20 02:48:39 2020

    8 *** Differential density matrix. DCOVLP     = 0.9917
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    4.47%   31.78%    4.34%    6.88%   0.45191479s
SOfock:SL  1.00D-12    7.66%   39.98%    4.67%   16.02%   4.12410450s
 >>> CPU  time used in SO Fock is   4.58 seconds
 >>> WALL time used in SO Fock is   4.58 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.46045  190  -0.58132
>>> Total wall time:  4.66597915s, and total CPU time :  4.66613500s

########## END ITERATION NO.   8 ##########   Wed May 20 02:48:44 2020

It.    8    -5592.536845561      1.22D-01 -2.62D+00  1.56D+00   DIIS   2    4.66597915s   LL SL          Wed May 20

########## START ITERATION NO.   9 ##########   Wed May 20 02:48:44 2020

    9 *** Differential density matrix. DCOVLP     = 1.0103
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    4.47%   32.41%    4.81%    7.42%   0.44809341s
SOfock:SL  1.00D-12    7.81%   40.77%    4.66%   15.77%   4.08660316s
 >>> CPU  time used in SO Fock is   4.56 seconds
 >>> WALL time used in SO Fock is   4.56 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.37412  190  -0.56550
>>> Total wall time:  4.63851500s, and total CPU time :  4.63876200s

########## END ITERATION NO.   9 ##########   Wed May 20 02:48:48 2020

It.    9    -5592.558666197      2.18D-02  8.85D-01  7.49D-01   DIIS   3    4.63851500s   LL SL          Wed May 20

########## START ITERATION NO.  10 ##########   Wed May 20 02:48:48 2020

   10 *** Differential density matrix. DCOVLP     = 0.9936
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    3.78%   34.54%    3.42%    4.91%   0.45487595s
SOfock:SL  1.00D-12    7.42%   42.82%    4.05%   14.95%   4.10171318s
 >>> CPU  time used in SO Fock is   4.56 seconds
 >>> WALL time used in SO Fock is   4.56 seconds
DEBUG in DHFCNV: ITDIIS=  4     grad=-0.176D-01     round,noswit=  F  F


 DIIS aborted because of the last two iterations
 the lowest energy has the largest gradient and DIIS minimizes gradient !!!
E_HOMO...E_LUMO, symmetry 1:   189  -1.37958  190  -0.56645
>>> Total wall time:  4.64514613s, and total CPU time :  4.64543100s

########## END ITERATION NO.  10 ##########   Wed May 20 02:48:53 2020

It.   10    -5592.574040786      1.54D-02 -3.61D-01  7.58D-02   DAMP 25%    4.64514613s   LL SL          Wed May 20

########## START ITERATION NO.  11 ##########   Wed May 20 02:48:53 2020

   11 *** Differential density matrix. DCOVLP     = 1.0003
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    3.94%   40.00%    2.74%    4.04%   0.44556236s
SOfock:SL  1.00D-12    7.66%   50.17%    3.11%   13.22%   4.01287079s
 >>> CPU  time used in SO Fock is   4.47 seconds
 >>> WALL time used in SO Fock is   4.47 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38904  190  -0.56811
>>> Total wall time:  4.54804587s, and total CPU time :  4.54828500s

########## END ITERATION NO.  11 ##########   Wed May 20 02:48:58 2020

It.   11    -5592.574189638      1.49D-04 -8.44D-02  7.25D-02   DAMP 25%    4.54804587s   LL SL          Wed May 20

########## START ITERATION NO.  12 ##########   Wed May 20 02:48:58 2020

   12 *** Differential density matrix. DCOVLP     = 1.0007
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    4.31%   37.78%    3.46%    5.58%   0.44490623s
SOfock:SL  1.00D-12    7.99%   48.01%    3.59%   13.97%   4.00480843s
 >>> CPU  time used in SO Fock is   4.48 seconds
 >>> WALL time used in SO Fock is   4.48 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38601  190  -0.56754
>>> Total wall time:  4.55921483s, and total CPU time :  4.55928100s

########## END ITERATION NO.  12 ##########   Wed May 20 02:49:02 2020

It.   12    -5592.574333416      1.44D-04  1.83D-02  1.61D-02   DIIS   2    4.55921483s   LL SL          Wed May 20

########## START ITERATION NO.  13 ##########   Wed May 20 02:49:02 2020

   13 *** Differential density matrix. DCOVLP     = 0.9998
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    3.92%   40.51%    3.89%    5.59%   0.43252945s
SOfock:SL  1.00D-12    7.77%   51.46%    3.43%   13.20%   3.89752579s
 >>> CPU  time used in SO Fock is   4.34 seconds
 >>> WALL time used in SO Fock is   4.34 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56769
>>> Total wall time:  4.42269301s, and total CPU time :  4.42293500s

########## END ITERATION NO.  13 ##########   Wed May 20 02:49:07 2020

It.   13    -5592.574342462      9.05D-06 -1.06D-02  6.34D-03   DIIS   3    4.42269301s   LL SL          Wed May 20

########## START ITERATION NO.  14 ##########   Wed May 20 02:49:07 2020

SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    3.78%   28.40%    4.02%    5.64%   0.46859360s
SOfock:SL  1.00D-12    6.70%   34.32%    5.26%   15.05%   4.16852570s
SOfock:SS  1.00D-12   18.15%   36.44%    8.31%   14.54%   9.93568802s
 >>> CPU  time used in SO Fock is  14.59 seconds
 >>> WALL time used in SO Fock is  14.59 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38667  190  -0.56763
>>> Total wall time: 14.66832089s, and total CPU time : 14.66926200s

########## END ITERATION NO.  14 ##########   Wed May 20 02:49:21 2020

It.   14    -5592.451049861     -1.23D-01  4.84D+00  9.82D-01              14.66832089s   LL SL SS       Wed May 20

########## START ITERATION NO.  15 ##########   Wed May 20 02:49:21 2020

   15 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    4.35%   43.46%    3.16%    5.11%   0.44172287s
SOfock:SL  1.00D-12    8.35%   53.85%    2.87%   12.69%   3.85277557s
SOfock:SS  1.00D-12   29.92%   48.86%    5.85%   11.26%   8.01217651s
 >>> CPU  time used in SO Fock is  12.33 seconds
 >>> WALL time used in SO Fock is  12.33 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38710  190  -0.56769
>>> Total wall time: 12.41278410s, and total CPU time : 12.41340900s

########## END ITERATION NO.  15 ##########   Wed May 20 02:49:34 2020

It.   15    -5592.451055739      5.88D-06 -1.73D-02  7.67D-03   DIIS   2   12.41278410s   LL SL SS       Wed May 20

########## START ITERATION NO.  16 ##########   Wed May 20 02:49:34 2020

   16 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    3.28%   45.96%    2.16%    3.37%   0.43703842s
SOfock:SL  1.00D-12    8.20%   55.48%    2.34%   11.95%   3.84504700s
SOfock:SS  1.00D-12   30.43%   50.56%    5.54%   10.78%   7.81022644s
 >>> CPU  time used in SO Fock is  12.10 seconds
 >>> WALL time used in SO Fock is  12.10 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38680  190  -0.56764
>>> Total wall time: 12.18018508s, and total CPU time : 12.18105600s

########## END ITERATION NO.  16 ##########   Wed May 20 02:49:46 2020

It.   16    -5592.451056069      3.31D-07  3.42D-03  2.80D-03   DIIS   3   12.18018508s   LL SL SS       Wed May 20

########## START ITERATION NO.  17 ##########   Wed May 20 02:49:46 2020

   17 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    4.35%   45.89%    3.07%    4.91%   0.42474365s
SOfock:SL  1.00D-12    8.69%   57.07%    2.54%   11.87%   3.77082825s
SOfock:SS  1.00D-12   31.72%   51.82%    5.30%   10.54%   7.68923187s
 >>> CPU  time used in SO Fock is  11.91 seconds
 >>> WALL time used in SO Fock is  11.91 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38689  190  -0.56766
>>> Total wall time: 11.98997021s, and total CPU time : 11.99081000s

########## END ITERATION NO.  17 ##########   Wed May 20 02:49:58 2020

It.   17    -5592.451056240      1.70D-07 -1.40D-03  4.89D-04   DIIS   4   11.98997021s   LL SL SS       Wed May 20

########## START ITERATION NO.  18 ##########   Wed May 20 02:49:58 2020

   18 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    3.97%   50.72%    1.93%    2.95%   0.42459869s
SOfock:SL  1.00D-12    9.53%   60.84%    1.86%   10.74%   3.69471741s
SOfock:SS  1.00D-12   33.84%   54.06%    4.79%   10.14%   7.26615906s
 >>> CPU  time used in SO Fock is  11.39 seconds
 >>> WALL time used in SO Fock is  11.39 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time: 11.47474313s, and total CPU time : 11.47546900s

########## END ITERATION NO.  18 ##########   Wed May 20 02:50:09 2020

It.   18    -5592.451056250      1.08D-08  2.58D-04  4.11D-05   DIIS   5   11.47474313s   LL SL SS       Wed May 20

########## START ITERATION NO.  19 ##########   Wed May 20 02:50:09 2020

   19 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    3.89%   57.75%    1.48%    2.00%   0.41543579s
SOfock:SL  1.00D-12   11.08%   66.24%    1.32%    9.71%   3.58638000s
SOfock:SS  1.00D-12   36.91%   56.31%    4.10%   10.15%   6.86871338s
 >>> CPU  time used in SO Fock is  10.88 seconds
 >>> WALL time used in SO Fock is  10.88 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time: 10.96076584s, and total CPU time : 10.96151600s

########## END ITERATION NO.  19 ##########   Wed May 20 02:50:20 2020

It.   19    -5592.451056251      1.15D-10 -2.07D-05  2.18D-06   DIIS   6   10.96076584s   LL SL SS       Wed May 20

########## START ITERATION NO.  20 ##########   Wed May 20 02:50:20 2020

   20 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    4.71%   66.35%    1.03%    1.43%   0.39772034s
SOfock:SL  1.00D-12   13.22%   71.20%    0.81%    8.93%   3.39725494s
SOfock:SS  1.00D-12   41.70%   55.39%    3.37%   10.46%   6.36462402s
 >>> CPU  time used in SO Fock is  10.17 seconds
 >>> WALL time used in SO Fock is  10.17 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time: 10.25018096s, and total CPU time : 10.25088900s

########## END ITERATION NO.  20 ##########   Wed May 20 02:50:31 2020

It.   20    -5592.451056251      1.73D-11  2.65D-07  3.20D-07   DIIS   7   10.25018096s   LL SL SS       Wed May 20

########## START ITERATION NO.  21 ##########   Wed May 20 02:50:31 2020

   21 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    5.59%   72.22%    0.65%    1.22%   0.38206482s
SOfock:SL  1.00D-12   17.04%   72.40%    0.46%    9.39%   3.21673584s
SOfock:SS  1.00D-12   49.24%   49.83%    2.65%   11.40%   5.68891907s
 >>> CPU  time used in SO Fock is   9.31 seconds
 >>> WALL time used in SO Fock is   9.31 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  9.39092112s, and total CPU time :  9.39156000s

########## END ITERATION NO.  21 ##########   Wed May 20 02:50:40 2020

It.   21    -5592.451056251     -4.09D-11 -2.75D-08  2.78D-08   DIIS   8    9.39092112s   LL SL SS       Wed May 20

########## START ITERATION NO.  22 ##########   Wed May 20 02:50:40 2020

   22 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    7.53%   77.66%    0.45%    0.89%   0.36697388s
SOfock:SL  1.00D-12   20.84%   72.55%    0.19%   11.14%   3.05451965s
SOfock:SS  1.00D-12   61.24%   38.50%    2.56%   13.95%   4.64807129s
 >>> CPU  time used in SO Fock is   8.08 seconds
 >>> WALL time used in SO Fock is   8.08 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  8.15926290s, and total CPU time :  8.15981900s

########## END ITERATION NO.  22 ##########   Wed May 20 02:50:48 2020

It.   22    -5592.451056251     -6.37D-12  8.15D-09  3.64D-09   DIIS   2    8.15926290s   LL SL SS       Wed May 20

########## START ITERATION NO.  23 ##########   Wed May 20 02:50:48 2020

   23 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   12.39%   80.70%    0.18%    0.60%   0.34301758s
SOfock:SL  1.00D-12   26.70%   69.69%    0.09%   16.92%   2.84025574s
SOfock:SS  1.00D-12   90.92%    9.07%    0.28%    5.87%   1.75234985s
 >>> CPU  time used in SO Fock is   4.94 seconds
 >>> WALL time used in SO Fock is   4.94 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  5.02423096s, and total CPU time :  5.02456400s

########## END ITERATION NO.  23 ##########   Wed May 20 02:50:53 2020

It.   23    -5592.451056251      1.11D-10 -1.19D-08  4.15D-09   DAMP 25%    5.02423096s   LL SL SS       Wed May 20

########## START ITERATION NO.  24 ##########   Wed May 20 02:50:53 2020

   24 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   13.17%   80.48%    0.14%    0.44%   0.34086609s
SOfock:SL  1.00D-12   27.88%   68.79%    0.12%   17.68%   2.79156494s
SOfock:SS  1.00D-12   98.49%    1.51%    0.05%    1.00%   0.90904236s
 >>> CPU  time used in SO Fock is   4.05 seconds
 >>> WALL time used in SO Fock is   4.05 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.12957501s, and total CPU time :  4.12978500s

########## END ITERATION NO.  24 ##########   Wed May 20 02:50:57 2020

It.   24    -5592.451056251     -3.55D-11  4.49D-09  4.65D-09   DAMP 25%    4.12957501s   LL SL SS       Wed May 20

########## START ITERATION NO.  25 ##########   Wed May 20 02:50:57 2020

   25 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   11.41%   81.90%    0.09%    0.41%   0.34495544s
SOfock:SL  1.00D-12   25.32%   70.98%    0.12%   16.88%   2.89074707s
SOfock:SS  1.00D-12   96.52%    3.48%    0.14%    2.33%   1.14564514s
 >>> CPU  time used in SO Fock is   4.39 seconds
 >>> WALL time used in SO Fock is   4.39 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.47091007s, and total CPU time :  4.47113700s

########## END ITERATION NO.  25 ##########   Wed May 20 02:51:02 2020

It.   25    -5592.451056251     -7.55D-11 -3.27D-09  2.30D-09   DAMP 25%    4.47091007s   LL SL SS       Wed May 20

########## START ITERATION NO.  26 ##########   Wed May 20 02:51:02 2020

   26 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   13.66%   80.88%    0.09%    0.40%   0.33738708s
SOfock:SL  1.00D-12   27.20%   69.82%    0.13%   17.56%   2.81840515s
SOfock:SS  1.00D-12   98.38%    1.62%    0.06%    1.12%   0.90708923s
 >>> CPU  time used in SO Fock is   4.07 seconds
 >>> WALL time used in SO Fock is   4.07 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.15182805s, and total CPU time :  4.15201000s

########## END ITERATION NO.  26 ##########   Wed May 20 02:51:06 2020

It.   26    -5592.451056250     -4.27D-11  1.52D-08  2.14D-09   DAMP 25%    4.15182805s   LL SL SS       Wed May 20

########## START ITERATION NO.  27 ##########   Wed May 20 02:51:06 2020

   27 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   13.77%   81.00%    0.21%    0.40%   0.33615112s
SOfock:SL  1.00D-12   27.88%   69.29%    0.12%   17.42%   2.79727173s
SOfock:SS  1.00D-12   98.16%    1.84%    0.55%    0.47%   0.91447449s
 >>> CPU  time used in SO Fock is   4.06 seconds
 >>> WALL time used in SO Fock is   4.06 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.13694501s, and total CPU time :  4.13716900s

########## END ITERATION NO.  27 ##########   Wed May 20 02:51:10 2020

It.   27    -5592.451056251      1.17D-10  8.68D-09  3.02D-09   DAMP 25%    4.13694501s   LL SL SS       Wed May 20

########## START ITERATION NO.  28 ##########   Wed May 20 02:51:10 2020

   28 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   14.64%   80.33%    0.16%    0.46%   0.33052063s
SOfock:SL  1.00D-12   27.97%   69.41%    0.06%   17.26%   2.80247498s
SOfock:SS  1.00D-12   98.93%    1.07%    0.05%    0.33%   0.80520630s
 >>> CPU  time used in SO Fock is   3.95 seconds
 >>> WALL time used in SO Fock is   3.95 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.02675295s, and total CPU time :  4.02694000s

########## END ITERATION NO.  28 ##########   Wed May 20 02:51:14 2020

It.   28    -5592.451056251     -6.18D-11 -6.46D-09  2.03D-09   DAMP 25%    4.02675295s   LL SL SS       Wed May 20

########## START ITERATION NO.  29 ##########   Wed May 20 02:51:14 2020

   29 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   15.69%   79.54%    0.14%    0.38%   0.32707214s
SOfock:SL  1.00D-12   28.67%   68.85%    0.07%   17.74%   2.76171875s
SOfock:SS  1.00D-12   99.24%    0.76%    0.00%    0.37%   0.79455566s
 >>> CPU  time used in SO Fock is   3.89 seconds
 >>> WALL time used in SO Fock is   3.89 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  3.97190285s, and total CPU time :  3.97212900s

########## END ITERATION NO.  29 ##########   Wed May 20 02:51:18 2020

It.   29    -5592.451056251      1.56D-10  1.64D-08  2.27D-09   DAMP 25%    3.97190285s   LL SL SS       Wed May 20

########## START ITERATION NO.  30 ##########   Wed May 20 02:51:18 2020

   30 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   13.09%   81.22%    0.08%    0.52%   0.33737183s
SOfock:SL  1.00D-12   26.22%   70.65%    0.08%   17.84%   2.85162354s
SOfock:SS  1.00D-12   97.90%    2.10%    0.05%    1.37%   0.96482849s
 >>> CPU  time used in SO Fock is   4.16 seconds
 >>> WALL time used in SO Fock is   4.16 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.24254823s, and total CPU time :  4.24273900s

########## END ITERATION NO.  30 ##########   Wed May 20 02:51:22 2020

It.   30    -5592.451056251     -5.46D-12 -1.53D-08  2.27D-09   DAMP 25%    4.24254823s   LL SL SS       Wed May 20

########## START ITERATION NO.  31 ##########   Wed May 20 02:51:22 2020

   31 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   13.39%   80.55%    0.10%    0.45%   0.33602905s
SOfock:SL  1.00D-12   27.87%   68.96%    0.07%   17.39%   2.80407715s
SOfock:SS  1.00D-12   98.49%    1.51%    0.00%    0.83%   0.89862061s
 >>> CPU  time used in SO Fock is   4.05 seconds
 >>> WALL time used in SO Fock is   4.05 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.12768316s, and total CPU time :  4.12780600s

########## END ITERATION NO.  31 ##########   Wed May 20 02:51:26 2020

It.   31    -5592.451056251      8.82D-11  2.01D-08  1.98D-09   DAMP 25%    4.12768316s   LL SL SS       Wed May 20

########## START ITERATION NO.  32 ##########   Wed May 20 02:51:26 2020

   32 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   13.24%   80.44%    0.16%    0.52%   0.33813477s
SOfock:SL  1.00D-12   27.44%   69.61%    0.04%   16.95%   2.81997681s
SOfock:SS  1.00D-12   97.48%    2.52%    0.08%    1.66%   1.02947998s
 >>> CPU  time used in SO Fock is   4.20 seconds
 >>> WALL time used in SO Fock is   4.20 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.27695394s, and total CPU time :  4.27716500s

########## END ITERATION NO.  32 ##########   Wed May 20 02:51:31 2020

It.   32    -5592.451056251      2.73D-12 -6.68D-09  3.14D-09   DAMP 25%    4.27695394s   LL SL SS       Wed May 20

########## START ITERATION NO.  33 ##########   Wed May 20 02:51:31 2020

   33 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   14.10%   79.67%    0.12%    0.39%   0.33499146s
SOfock:SL  1.00D-12   27.24%   69.74%    0.07%   17.37%   2.81555176s
SOfock:SS  1.00D-12   98.40%    1.60%    0.06%    1.16%   0.90660095s
 >>> CPU  time used in SO Fock is   4.07 seconds
 >>> WALL time used in SO Fock is   4.07 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.14675307s, and total CPU time :  4.14696400s

########## END ITERATION NO.  33 ##########   Wed May 20 02:51:35 2020

It.   33    -5592.451056251     -1.18D-11  4.08D-09  2.65D-09   DAMP 25%    4.14675307s   LL SL SS       Wed May 20

########## START ITERATION NO.  34 ##########   Wed May 20 02:51:35 2020

   34 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   13.02%   81.33%    0.12%    0.56%   0.33839417s
SOfock:SL  1.00D-12   28.38%   68.73%    0.07%   18.34%   2.77951050s
SOfock:SS  1.00D-12   98.42%    1.58%    0.04%    0.95%   0.89666748s
 >>> CPU  time used in SO Fock is   4.02 seconds
 >>> WALL time used in SO Fock is   4.02 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.10479498s, and total CPU time :  4.10497000s

########## END ITERATION NO.  34 ##########   Wed May 20 02:51:39 2020

It.   34    -5592.451056251      2.36D-11 -7.11D-09  2.73D-09   DAMP 25%    4.10479498s   LL SL SS       Wed May 20

########## START ITERATION NO.  35 ##########   Wed May 20 02:51:39 2020

   35 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   14.88%   79.52%    0.31%    0.69%   0.33073425s
SOfock:SL  1.00D-12   28.06%   69.32%    0.07%   17.34%   2.78794861s
SOfock:SS  1.00D-12   97.46%    2.54%    0.12%    1.61%   1.00810242s
 >>> CPU  time used in SO Fock is   4.13 seconds
 >>> WALL time used in SO Fock is   4.13 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.21477199s, and total CPU time :  4.21499200s

########## END ITERATION NO.  35 ##########   Wed May 20 02:51:43 2020

It.   35    -5592.451056251     -9.46D-11  2.29D-09  2.43D-09   DAMP 25%    4.21477199s   LL SL SS       Wed May 20

########## START ITERATION NO.  36 ##########   Wed May 20 02:51:43 2020

   36 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   13.48%   80.95%    0.12%    0.52%   0.33773804s
SOfock:SL  1.00D-12   27.39%   69.65%    0.13%   18.01%   2.79728699s
SOfock:SS  1.00D-12   97.75%    2.25%    0.12%    1.44%   0.99072266s
 >>> CPU  time used in SO Fock is   4.14 seconds
 >>> WALL time used in SO Fock is   4.14 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.21895909s, and total CPU time :  4.21918700s

########## END ITERATION NO.  36 ##########   Wed May 20 02:51:47 2020

It.   36    -5592.451056251      2.27D-10 -1.66D-08  2.92D-09   DAMP 25%    4.21895909s   LL SL SS       Wed May 20

########## START ITERATION NO.  37 ##########   Wed May 20 02:51:47 2020

   37 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   14.24%   80.92%    0.12%    0.53%   0.33511353s
SOfock:SL  1.00D-12   28.64%   68.89%    0.07%   18.61%   2.76545715s
SOfock:SS  1.00D-12   98.23%    1.77%    0.04%    1.15%   0.92127991s
 >>> CPU  time used in SO Fock is   4.04 seconds
 >>> WALL time used in SO Fock is   4.04 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.11958313s, and total CPU time :  4.11977200s

########## END ITERATION NO.  37 ##########   Wed May 20 02:51:51 2020

It.   37    -5592.451056251     -4.37D-11  2.22D-08  2.92D-09   DAMP 25%    4.11958313s   LL SL SS       Wed May 20

########## START ITERATION NO.  38 ##########   Wed May 20 02:51:51 2020

   38 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   15.60%   80.20%    0.09%    0.60%   0.32788086s
SOfock:SL  1.00D-12   28.93%   68.73%    0.07%   19.64%   2.74900818s
SOfock:SS  1.00D-12   98.74%    1.26%    0.02%    0.71%   0.85256958s
 >>> CPU  time used in SO Fock is   3.94 seconds
 >>> WALL time used in SO Fock is   3.94 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.01837206s, and total CPU time :  4.01855500s

########## END ITERATION NO.  38 ##########   Wed May 20 02:51:55 2020

It.   38    -5592.451056251     -3.82D-11  9.67D-09  2.00D-09   DAMP 25%    4.01837206s   LL SL SS       Wed May 20

########## START ITERATION NO.  39 ##########   Wed May 20 02:51:55 2020

   39 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   14.49%   80.06%    0.11%    0.49%   0.33416748s
SOfock:SL  1.00D-12   28.82%   68.38%    0.10%   18.31%   2.75779724s
SOfock:SS  1.00D-12   97.74%    2.26%    0.09%    1.47%   0.99711609s
 >>> CPU  time used in SO Fock is   4.10 seconds
 >>> WALL time used in SO Fock is   4.10 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.17843604s, and total CPU time :  4.17861600s

########## END ITERATION NO.  39 ##########   Wed May 20 02:52:00 2020

It.   39    -5592.451056251     -5.46D-11 -3.57D-09  3.45D-09   DAMP 25%    4.17843604s   LL SL SS       Wed May 20

########## START ITERATION NO.  40 ##########   Wed May 20 02:52:00 2020

   40 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   14.81%   80.06%    0.12%    0.58%   0.32766724s
SOfock:SL  1.00D-12   28.79%   68.62%    0.04%   17.94%   2.75555420s
SOfock:SS  1.00D-12   97.55%    2.45%    0.11%    1.59%   1.02674866s
 >>> CPU  time used in SO Fock is   4.12 seconds
 >>> WALL time used in SO Fock is   4.12 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.19871211s, and total CPU time :  4.19891500s

########## END ITERATION NO.  40 ##########   Wed May 20 02:52:04 2020

It.   40    -5592.451056251     -6.18D-11 -1.28D-08  2.30D-09   DAMP 25%    4.19871211s   LL SL SS       Wed May 20

########## START ITERATION NO.  41 ##########   Wed May 20 02:52:04 2020

   41 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   12.98%   81.24%    0.12%    0.46%   0.34341431s
SOfock:SL  1.00D-12   27.57%   69.38%    0.13%   17.18%   2.79705811s
SOfock:SS  1.00D-12   98.28%    1.72%    0.13%    1.28%   0.91944885s
 >>> CPU  time used in SO Fock is   4.07 seconds
 >>> WALL time used in SO Fock is   4.07 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.14798784s, and total CPU time :  4.14822000s

########## END ITERATION NO.  41 ##########   Wed May 20 02:52:08 2020

It.   41    -5592.451056251      1.82D-11 -2.86D-08  2.63D-09   DAMP 25%    4.14798784s   LL SL SS       Wed May 20

########## START ITERATION NO.  42 ##########   Wed May 20 02:52:08 2020

   42 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   14.64%   80.22%    0.09%    0.42%   0.33407593s
SOfock:SL  1.00D-12   28.63%   68.61%    0.11%   17.62%   2.76298523s
SOfock:SS  1.00D-12   98.54%    1.46%    0.14%    0.76%   0.85733032s
 >>> CPU  time used in SO Fock is   3.96 seconds
 >>> WALL time used in SO Fock is   3.96 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.04326010s, and total CPU time :  4.04350900s

########## END ITERATION NO.  42 ##########   Wed May 20 02:52:12 2020

It.   42    -5592.451056251      5.82D-11 -2.11D-08  2.79D-09   DAMP 25%    4.04326010s   LL SL SS       Wed May 20

########## START ITERATION NO.  43 ##########   Wed May 20 02:52:12 2020

   43 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   15.25%   79.30%    0.13%    0.42%   0.33169556s
SOfock:SL  1.00D-12   27.75%   69.53%    0.10%   16.35%   2.80015564s
SOfock:SS  1.00D-12   97.37%    2.63%    0.10%    1.69%   1.03704834s
 >>> CPU  time used in SO Fock is   4.18 seconds
 >>> WALL time used in SO Fock is   4.18 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.25738716s, and total CPU time :  4.25763500s

########## END ITERATION NO.  43 ##########   Wed May 20 02:52:16 2020

It.   43    -5592.451056251      7.82D-11 -8.63D-09  3.08D-09   DAMP 25%    4.25738716s   LL SL SS       Wed May 20

########## START ITERATION NO.  44 ##########   Wed May 20 02:52:16 2020

   44 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   15.93%   79.23%    0.23%    0.65%   0.32569885s
SOfock:SL  1.00D-12   29.22%   68.38%    0.06%   18.30%   2.72946167s
SOfock:SS  1.00D-12   98.24%    1.76%    0.05%    0.96%   0.92572021s
 >>> CPU  time used in SO Fock is   3.99 seconds
 >>> WALL time used in SO Fock is   3.99 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.06936193s, and total CPU time :  4.06958900s

########## END ITERATION NO.  44 ##########   Wed May 20 02:52:20 2020

It.   44    -5592.451056251      4.40D-10 -1.78D-08  1.99D-09   DAMP 25%    4.06936193s   LL SL SS       Wed May 20

########## START ITERATION NO.  45 ##########   Wed May 20 02:52:20 2020

   45 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   13.35%   80.54%    0.14%    0.55%   0.33647156s
SOfock:SL  1.00D-12   27.88%   69.01%    0.12%   16.99%   2.79595947s
SOfock:SS  1.00D-12   96.82%    3.18%    0.13%    2.06%   1.10337830s
 >>> CPU  time used in SO Fock is   4.24 seconds
 >>> WALL time used in SO Fock is   4.24 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.32439184s, and total CPU time :  4.32465700s

########## END ITERATION NO.  45 ##########   Wed May 20 02:52:25 2020

It.   45    -5592.451056251     -5.73D-11 -1.25D-08  5.20D-09   DAMP 25%    4.32439184s   LL SL SS       Wed May 20

########## START ITERATION NO.  46 ##########   Wed May 20 02:52:25 2020

   46 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   12.90%   80.67%    0.17%    0.47%   0.33860779s
SOfock:SL  1.00D-12   27.11%   69.82%    0.12%   16.39%   2.78688049s
SOfock:SS  1.00D-12   98.00%    2.00%    0.05%    1.28%   0.94371033s
 >>> CPU  time used in SO Fock is   4.08 seconds
 >>> WALL time used in SO Fock is   4.08 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.15776396s, and total CPU time :  4.15798500s

########## END ITERATION NO.  46 ##########   Wed May 20 02:52:29 2020

It.   46    -5592.451056252      2.28D-10  4.33D-09  2.51D-09   DAMP 25%    4.15776396s   LL SL SS       Wed May 20

########## START ITERATION NO.  47 ##########   Wed May 20 02:52:29 2020

   47 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   17.86%   78.13%    0.25%    0.49%   0.32098389s
SOfock:SL  1.00D-12   29.59%   68.35%    0.07%   19.15%   2.72996521s
SOfock:SS  1.00D-12   99.04%    0.96%    0.04%    0.78%   0.81375122s
 >>> CPU  time used in SO Fock is   3.87 seconds
 >>> WALL time used in SO Fock is   3.87 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  3.95369506s, and total CPU time :  3.95388100s

########## END ITERATION NO.  47 ##########   Wed May 20 02:52:33 2020

It.   47    -5592.451056252      2.69D-10  1.15D-08  2.12D-09   DAMP 25%    3.95369506s   LL SL SS       Wed May 20

########## START ITERATION NO.  48 ##########   Wed May 20 02:52:33 2020

   48 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   16.39%   78.19%    0.17%    0.63%   0.32598877s
SOfock:SL  1.00D-12   29.77%   67.62%    0.04%   17.58%   2.69747925s
SOfock:SS  1.00D-12   97.69%    2.31%    0.07%    1.47%   1.02638245s
 >>> CPU  time used in SO Fock is   4.06 seconds
 >>> WALL time used in SO Fock is   4.06 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.14091706s, and total CPU time :  4.14111300s

########## END ITERATION NO.  48 ##########   Wed May 20 02:52:37 2020

It.   48    -5592.451056252      2.46D-11 -6.92D-09  2.61D-09   DAMP 25%    4.14091706s   LL SL SS       Wed May 20

########## START ITERATION NO.  49 ##########   Wed May 20 02:52:37 2020

   49 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   11.54%   82.26%    0.13%    0.50%   0.35231018s
SOfock:SL  1.00D-12   27.49%   69.26%    0.10%   18.01%   2.86323547s
SOfock:SS  1.00D-12   97.72%    2.28%    0.09%    1.45%   0.98628235s
 >>> CPU  time used in SO Fock is   4.21 seconds
 >>> WALL time used in SO Fock is   4.21 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.29041600s, and total CPU time :  4.29064100s

########## END ITERATION NO.  49 ##########   Wed May 20 02:52:41 2020

It.   49    -5592.451056252      2.21D-10 -9.12D-09  2.34D-09   DAMP 25%    4.29041600s   LL SL SS       Wed May 20

########## START ITERATION NO.  50 ##########   Wed May 20 02:52:41 2020

   50 *** Differential density matrix. DCOVLP     = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   13.76%   80.48%    0.11%    0.48%   0.33523560s
SOfock:SL  1.00D-12   27.50%   69.63%    0.08%   17.29%   2.79248047s
SOfock:SS  1.00D-12   98.65%    1.35%    0.02%    0.69%   0.86697388s
 >>> CPU  time used in SO Fock is   4.00 seconds
 >>> WALL time used in SO Fock is   4.00 seconds
E_HOMO...E_LUMO, symmetry 1:   189  -1.38688  190  -0.56765
>>> Total wall time:  4.08385587s, and total CPU time :  4.08402200s

########## END ITERATION NO.  50 ##########   Wed May 20 02:52:45 2020

It.   50    -5592.451056252     -6.37D-11 -7.52D-09  2.14D-09   DAMP 25%    4.08385587s   LL SL SS       Wed May 20

 ** Exit SCF because maximum number of iterations reached.


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

* Convergence on norm of error vector (gradient).
  Desired convergence:1.000D-09
  Allowed convergence:1.000D-08

* 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    -3371.290036237      0.00D+00  0.00D+00  0.00D+00               0.87729600s   Atom. scrpot   Wed May 20
It.    2    -5618.881830849      2.25D+03 -2.39D+02  9.68D+01               1.13504910s   LL             Wed May 20
It.    3    -5619.156694191      2.75D-01  2.21D+00  2.20D+00   DIIS   2    0.56612301s   LL             Wed May 20
It.    4    -5619.199731869      4.30D-02 -1.05D+00  1.22D+00   DIIS   3    0.57005596s   LL             Wed May 20
It.    5    -5619.236285402      3.66D-02  4.48D-01  8.62D-02   DIIS   4    0.56203413s   LL             Wed May 20
It.    6    -5619.236588796      3.03D-04 -3.51D-02  4.92D-03   DIIS   5    0.55436301s   LL             Wed May 20
It.    7    -5592.414364213     -2.68D+01  2.79D+02  9.88D+01               4.82240200s   LL SL          Wed May 20
It.    8    -5592.536845561      1.22D-01 -2.62D+00  1.56D+00   DIIS   2    4.66597915s   LL SL          Wed May 20
It.    9    -5592.558666197      2.18D-02  8.85D-01  7.49D-01   DIIS   3    4.63851500s   LL SL          Wed May 20
It.   10    -5592.574040786      1.54D-02 -3.61D-01  7.58D-02   DAMP 25%    4.64514613s   LL SL          Wed May 20
It.   11    -5592.574189638      1.49D-04 -8.44D-02  7.25D-02   DAMP 25%    4.54804587s   LL SL          Wed May 20
It.   12    -5592.574333416      1.44D-04  1.83D-02  1.61D-02   DIIS   2    4.55921483s   LL SL          Wed May 20
It.   13    -5592.574342462      9.05D-06 -1.06D-02  6.34D-03   DIIS   3    4.42269301s   LL SL          Wed May 20
It.   14    -5592.451049861     -1.23D-01  4.84D+00  9.82D-01              14.66832089s   LL SL SS       Wed May 20
It.   15    -5592.451055739      5.88D-06 -1.73D-02  7.67D-03   DIIS   2   12.41278410s   LL SL SS       Wed May 20
It.   16    -5592.451056069      3.31D-07  3.42D-03  2.80D-03   DIIS   3   12.18018508s   LL SL SS       Wed May 20
It.   17    -5592.451056240      1.70D-07 -1.40D-03  4.89D-04   DIIS   4   11.98997021s   LL SL SS       Wed May 20
It.   18    -5592.451056250      1.08D-08  2.58D-04  4.11D-05   DIIS   5   11.47474313s   LL SL SS       Wed May 20
It.   19    -5592.451056251      1.15D-10 -2.07D-05  2.18D-06   DIIS   6   10.96076584s   LL SL SS       Wed May 20
It.   20    -5592.451056251      1.73D-11  2.65D-07  3.20D-07   DIIS   7   10.25018096s   LL SL SS       Wed May 20
It.   21    -5592.451056251     -4.09D-11 -2.75D-08  2.78D-08   DIIS   8    9.39092112s   LL SL SS       Wed May 20
It.   22    -5592.451056251     -6.37D-12  8.15D-09  3.64D-09   DIIS   2    8.15926290s   LL SL SS       Wed May 20
It.   23    -5592.451056251      1.11D-10 -1.19D-08  4.15D-09   DAMP 25%    5.02423096s   LL SL SS       Wed May 20
It.   24    -5592.451056251     -3.55D-11  4.49D-09  4.65D-09   DAMP 25%    4.12957501s   LL SL SS       Wed May 20
It.   25    -5592.451056251     -7.55D-11 -3.27D-09  2.30D-09   DAMP 25%    4.47091007s   LL SL SS       Wed May 20
It.   26    -5592.451056250     -4.27D-11  1.52D-08  2.14D-09   DAMP 25%    4.15182805s   LL SL SS       Wed May 20
It.   27    -5592.451056251      1.17D-10  8.68D-09  3.02D-09   DAMP 25%    4.13694501s   LL SL SS       Wed May 20
It.   28    -5592.451056251     -6.18D-11 -6.46D-09  2.03D-09   DAMP 25%    4.02675295s   LL SL SS       Wed May 20
It.   29    -5592.451056251      1.56D-10  1.64D-08  2.27D-09   DAMP 25%    3.97190285s   LL SL SS       Wed May 20
It.   30    -5592.451056251     -5.46D-12 -1.53D-08  2.27D-09   DAMP 25%    4.24254823s   LL SL SS       Wed May 20
It.   31    -5592.451056251      8.82D-11  2.01D-08  1.98D-09   DAMP 25%    4.12768316s   LL SL SS       Wed May 20
It.   32    -5592.451056251      2.73D-12 -6.68D-09  3.14D-09   DAMP 25%    4.27695394s   LL SL SS       Wed May 20
It.   33    -5592.451056251     -1.18D-11  4.08D-09  2.65D-09   DAMP 25%    4.14675307s   LL SL SS       Wed May 20
It.   34    -5592.451056251      2.36D-11 -7.11D-09  2.73D-09   DAMP 25%    4.10479498s   LL SL SS       Wed May 20
It.   35    -5592.451056251     -9.46D-11  2.29D-09  2.43D-09   DAMP 25%    4.21477199s   LL SL SS       Wed May 20
It.   36    -5592.451056251      2.27D-10 -1.66D-08  2.92D-09   DAMP 25%    4.21895909s   LL SL SS       Wed May 20
It.   37    -5592.451056251     -4.37D-11  2.22D-08  2.92D-09   DAMP 25%    4.11958313s   LL SL SS       Wed May 20
It.   38    -5592.451056251     -3.82D-11  9.67D-09  2.00D-09   DAMP 25%    4.01837206s   LL SL SS       Wed May 20
It.   39    -5592.451056251     -5.46D-11 -3.57D-09  3.45D-09   DAMP 25%    4.17843604s   LL SL SS       Wed May 20
It.   40    -5592.451056251     -6.18D-11 -1.28D-08  2.30D-09   DAMP 25%    4.19871211s   LL SL SS       Wed May 20
It.   41    -5592.451056251      1.82D-11 -2.86D-08  2.63D-09   DAMP 25%    4.14798784s   LL SL SS       Wed May 20
It.   42    -5592.451056251      5.82D-11 -2.11D-08  2.79D-09   DAMP 25%    4.04326010s   LL SL SS       Wed May 20
It.   43    -5592.451056251      7.82D-11 -8.63D-09  3.08D-09   DAMP 25%    4.25738716s   LL SL SS       Wed May 20
It.   44    -5592.451056251      4.40D-10 -1.78D-08  1.99D-09   DAMP 25%    4.06936193s   LL SL SS       Wed May 20
It.   45    -5592.451056251     -5.73D-11 -1.25D-08  5.20D-09   DAMP 25%    4.32439184s   LL SL SS       Wed May 20
It.   46    -5592.451056252      2.28D-10  4.33D-09  2.51D-09   DAMP 25%    4.15776396s   LL SL SS       Wed May 20
It.   47    -5592.451056252      2.69D-10  1.15D-08  2.12D-09   DAMP 25%    3.95369506s   LL SL SS       Wed May 20
It.   48    -5592.451056252      2.46D-11 -6.92D-09  2.61D-09   DAMP 25%    4.14091706s   LL SL SS       Wed May 20
It.   49    -5592.451056252      2.21D-10 -9.12D-09  2.34D-09   DAMP 25%    4.29041600s   LL SL SS       Wed May 20
It.   50    -5592.451056252     -6.37D-11 -7.52D-09  2.14D-09   DAMP 25%    4.08385587s   LL SL SS       Wed May 20
--------------------------------------------------------------------------------------------------------------------------------
* Desired convergence limit not reached after   50 iterations but the current convergence is acceptable.
* Average elapsed time per iteration: 
      No 2-ints    :    0.87755299s
      LL           :    0.67752504s
      LL SL        :    4.61457086s
      LL SL SS     :    5.91124010s


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

   Electronic energy                        :    -5592.4510562519572

   Other contributions to the total energy
   Nuclear repulsion energy                 :        0.0000000000000

   Sum of all contributions to the energy
   Total energy                             :    -5592.4510562519572


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


* Fermion symmetry E1 
  * Closed shell, f = 1.0000
    -988.040969844  ( 2)       -150.478141712  ( 2)       -139.693958337  ( 2)       -132.590870594  ( 4)        -29.994990783  ( 2)
     -25.629356592  ( 2)        -24.321292201  ( 4)        -16.677281766  ( 4)        -16.414879173  ( 6)         -5.420034675  ( 2)
      -3.951585484  ( 2)         -3.727631492  ( 4)         -1.416302446  ( 4)         -1.386877275  ( 6)
  * Virtual eigenvalues, f = 0.0000
      -0.567653337  ( 2)         -0.386019680  ( 2)         -0.376654374  ( 4)         -0.231520222  ( 2)         -0.205515684  ( 4)
      -0.204886752  ( 6)         -0.177689654  ( 2)         -0.174629193  ( 4)         -0.124911327  ( 2)         -0.123493091  ( 8)
      -0.123477160  ( 6)         -0.096721493  ( 2)         -0.095110842  ( 4)         -0.069117860  ( 4)         -0.067932837  ( 6)
      -0.051738624  ( 2)         -0.045648309  ( 4)         -0.039299656  ( 2)          0.014037546  ( 8)          0.014236098  ( 6)
       0.473262668  ( 4)          0.480765108  ( 6)          0.721058321  ( 8)          0.723162330  ( 6)          2.030231730  ( 2)
       2.178466914  ( 4)          2.506477074  ( 2)          2.764264447  ( 4)          2.794871084  ( 6)          2.881370374  ( 6)
       2.884048390  ( 8)         10.225981209  ( 4)         10.315219417  ( 6)         13.564078007  ( 2)         14.197055723  ( 4)
      18.975694128  ( 2)         29.732050979  ( 6)         29.846759043  ( 8)         32.033394455  ( 4)         32.283893018  ( 6)
      54.552543708  ( 2)         56.690798091  ( 4)         83.124751389  ( 2)         92.496080694  ( 4)         93.225755531  ( 6)
     185.910139895  ( 2)        192.633735480  ( 4)        259.598445296  ( 4)        262.005833822  ( 6)        279.635798339  ( 2)
     577.782272462  ( 2)        598.572904029  ( 4)        754.613633186  ( 4)        764.060931586  ( 6)        828.889180832  ( 2)
    1703.065602854  ( 2)       1772.742413164  ( 4)       2219.291032873  ( 2)       2509.729887829  ( 4)       2567.094453708  ( 6)
    4940.024908447  ( 2)       5199.055731486  ( 4)       5353.882113980  ( 2)      11785.926927655  ( 2)      14448.191392994  ( 2)
   15484.973471234  ( 4)      24055.817289798  ( 2)      45620.620383789  ( 2)      46534.512261010  ( 2)      50367.438783244  ( 4)
   87597.685969818  ( 2)     164786.570259880  ( 2)     318129.369812832  ( 2)     649859.653054777  ( 2)    1502283.462522600  ( 2)
* HOMO - LUMO gap:

    E(LUMO) :    -0.56765334 au (symmetry E1 )
  - E(HOMO) :    -1.38687728 au (symmetry E1 )
  ------------------------------------------
    gap     :     0.81922394 au



    **************************************************************************
    ********************** Mulliken population analysis **********************
    **************************************************************************



                                 Fermion ircop E1
                                 ----------------



                                 Fermion ircop E1
                                 ----------------


* Electronic eigenvalue no.   1: -988.04096984394       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd s      A1 Cd _small   B2 Cd _small   B1 Cd _small
-----------------------------------------------------------------------------------
 alpha    0.9793  |      0.9690         0.0103         0.0000         0.0000
 beta     0.0207  |      0.0000         0.0000         0.0103         0.0103

* Electronic eigenvalue no.   2: -150.47814171184       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd s      A1 Cd _small   B2 Cd _small   B1 Cd _small
-----------------------------------------------------------------------------------
 alpha    0.9956  |      0.9935         0.0022         0.0000         0.0000
 beta     0.0044  |      0.0000         0.0000         0.0022         0.0022

* Electronic eigenvalue no.   3: -139.69395833735       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small
-----------------------------------------------------------------------------------
 alpha    0.3377  |      0.3312         0.0000         0.0000         0.0065
 beta     0.6623  |      0.0000         0.3312         0.3312         0.0000

* Electronic eigenvalue no.   4: -132.59087059391       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small   B2 Cd _small   B1 Cd _small
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6414  |      0.6388         0.0000         0.0000         0.0025         0.0000         0.0000
 beta     0.3586  |      0.0000         0.0709         0.2841         0.0000         0.0014         0.0022

* Electronic eigenvalue no.   5: -132.59087059390       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small   B2 Cd _small   B1 Cd _small   A2 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.0286  |      0.0237         0.0000         0.0000         0.0025         0.0000         0.0000         0.0024
 beta     0.9714  |      0.0000         0.5917         0.3784         0.0000         0.0011         0.0003         0.0000

* Electronic eigenvalue no.   6: -29.994990783038       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd s      A1 Cd _small   B2 Cd _small   B1 Cd _small
-----------------------------------------------------------------------------------
 alpha    0.9988  |      0.9981         0.0006         0.0000         0.0000
 beta     0.0012  |      0.0000         0.0000         0.0006         0.0006

* Electronic eigenvalue no.   7: -25.629356592178       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small
-----------------------------------------------------------------------------------
 alpha    0.3345  |      0.3327         0.0000         0.0000         0.0018
 beta     0.6655  |      0.0000         0.3327         0.3327         0.0000

* Electronic eigenvalue no.   8: -24.321292201332       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small   B2 Cd _small   B1 Cd _small   A2 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4340  |      0.4331         0.0000         0.0000         0.0007         0.0000         0.0000         0.0002
 beta     0.5660  |      0.0000         0.5574         0.0078         0.0000         0.0007         0.0001         0.0000

* Electronic eigenvalue no.   9: -24.321292201319       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small   B1 Cd _small   A2 Cd _small
-----------------------------------------------------------------------------------------------------------------
 alpha    0.2336  |      0.2324         0.0000         0.0000         0.0007         0.0000         0.0005
 beta     0.7664  |      0.0000         0.1081         0.6577         0.0000         0.0006         0.0000

* Electronic eigenvalue no.  10: -16.677281765584       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    B2 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.7971  |      0.2136         0.1847         0.0011         0.0000         0.0000         0.3978         0.0000
 beta     0.2029  |      0.0000         0.0000         0.0000         0.0789         0.1223         0.0000         0.0007

Gross  | B1 Cd _small
-----------------------
 alpha |   0.0000
 beta  |   0.0009

* Electronic eigenvalue no.  11: -16.677281765558       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A1 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4020  |      0.0526         0.0815         0.2652         0.0000         0.0000         0.0016         0.0011
 beta     0.5980  |      0.0000         0.0000         0.0000         0.3204         0.2770         0.0000         0.0000

Gross  | B2 Cd _small   B1 Cd _small
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.0003         0.0002

* Electronic eigenvalue no.  12: -16.414879173305       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A1 Cd _small   B2 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3484  |      0.0005         0.0004         0.0000         0.0000         0.3465         0.0003         0.0000
 beta     0.6516  |      0.0000         0.0000         0.3414         0.3096         0.0000         0.0000         0.0003

Gross  | B1 Cd _small   A2 Cd _small
--------------------------------------
 alpha |   0.0000         0.0007
 beta  |   0.0003         0.0000

* Electronic eigenvalue no.  13: -16.414879173257       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A1 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6051  |      0.0622         0.1428         0.3936         0.0000         0.0000         0.0059         0.0007
 beta     0.3949  |      0.0000         0.0000         0.0000         0.2094         0.1845         0.0000         0.0000

Gross  | B2 Cd _small   B1 Cd _small
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.0005         0.0004

* Electronic eigenvalue no.  14: -16.414879173250       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A1 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.8457  |      0.3366         0.2566         0.0054         0.0000         0.0000         0.2467         0.0004
 beta     0.1543  |      0.0000         0.0000         0.0000         0.0483         0.1049         0.0000         0.0000

Gross  | B2 Cd _small   B1 Cd _small
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.0006         0.0006

* Electronic eigenvalue no.  15: -5.4200346750964       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd s      A1 Cd _small   B2 Cd _small   B1 Cd _small
-----------------------------------------------------------------------------------
 alpha    0.9997  |      0.9995         0.0002         0.0000         0.0000
 beta     0.0003  |      0.0000         0.0000         0.0002         0.0002

* Electronic eigenvalue no.  16: -3.9515854836323       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small
-----------------------------------------------------------------------------------
 alpha    0.3336  |      0.3332         0.0000         0.0000         0.0004
 beta     0.6664  |      0.0000         0.3332         0.3332         0.0000

* Electronic eigenvalue no.  17: -3.7276314919907       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small   B2 Cd _small
--------------------------------------------------------------------------------------------------
 alpha    0.5565  |      0.5563         0.0000         0.0000         0.0002         0.0000
 beta     0.4435  |      0.0000         0.4360         0.0073         0.0000         0.0001

* Electronic eigenvalue no.  18: -3.7276314919803       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small   A2 Cd _small
--------------------------------------------------------------------------------------------------
 alpha    0.1104  |      0.1101         0.0000         0.0000         0.0002         0.0001
 beta     0.8896  |      0.0000         0.2304         0.6591         0.0000         0.0000

* Electronic eigenvalue no.  19: -1.4163024464453       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    B2 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.7844  |      0.1503         0.2393         0.0103         0.0000         0.0000         0.3845         0.0000
 beta     0.2156  |      0.0000         0.0000         0.0000         0.1744         0.0410         0.0000         0.0001

* Electronic eigenvalue no.  20: -1.4163024464342       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A1 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4155  |      0.1163         0.0273         0.2563         0.0000         0.0000         0.0154         0.0002
 beta     0.5845  |      0.0000         0.0000         0.0000         0.2255         0.3589         0.0000         0.0000

* Electronic eigenvalue no.  21: -1.3868772753478       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A2 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4207  |      0.0063         0.0043         0.0002         0.0000         0.0000         0.4099         0.0001
 beta     0.5793  |      0.0000         0.0000         0.0000         0.3000         0.2792         0.0000         0.0000

* Electronic eigenvalue no.  22: -1.3868772752772       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.7787  |      0.3044         0.2846         0.0003         0.0000         0.0000         0.1893
 beta     0.2213  |      0.0000         0.0000         0.0000         0.1020         0.1191         0.0000

* Electronic eigenvalue no.  23: -1.3868772752546       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A1 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6005  |      0.0893         0.1110         0.3994         0.0000         0.0000         0.0007         0.0001
 beta     0.3995  |      0.0000         0.0000         0.0000         0.1978         0.2015         0.0000         0.0000

* Electronic eigenvalue no.  24: -0.5676533369012       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd s   
--------------------------------------
 alpha    1.0000  |      1.0000
 beta     0.0000  |      0.0000

* Electronic eigenvalue no.  25: -0.3860196799191       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px  
--------------------------------------------------------------------
 alpha    0.3334  |      0.3333         0.0000         0.0000
 beta     0.6666  |      0.0000         0.3333         0.3333

* Electronic eigenvalue no.  26: -0.3766543736839       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px  
--------------------------------------------------------------------
 alpha    0.6657  |      0.6657         0.0000         0.0000
 beta     0.3343  |      0.0000         0.1454         0.1889

* Electronic eigenvalue no.  27: -0.3766543736764       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px  
--------------------------------------------------------------------
 alpha    0.0010  |      0.0009         0.0000         0.0000
 beta     0.9990  |      0.0000         0.5213         0.4778

* Electronic eigenvalue no.  28: -0.2315202224727       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd s   
--------------------------------------
 alpha    1.0000  |      1.0000
 beta     0.0000  |      0.0000

* Electronic eigenvalue no.  29: -0.2055156837910       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.7987  |      0.1867         0.2125         0.0008         0.0000         0.0000         0.3987
 beta     0.2013  |      0.0000         0.0000         0.0000         0.1200         0.0813         0.0000

* Electronic eigenvalue no.  30: -0.2055156837748       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.4013  |      0.0800         0.0542         0.2658         0.0000         0.0000         0.0013
 beta     0.5987  |      0.0000         0.0000         0.0000         0.2800         0.3187         0.0000

* Electronic eigenvalue no.  31: -0.2048867519092       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.9430  |      0.3201         0.2626         0.0028         0.0000         0.0000         0.3575
 beta     0.0570  |      0.0000         0.0000         0.0000         0.0161         0.0409         0.0000

* Electronic eigenvalue no.  32: -0.2048867518841       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6033  |      0.0750         0.1263         0.3960         0.0000         0.0000         0.0060
 beta     0.3967  |      0.0000         0.0000         0.0000         0.1808         0.2160         0.0000

* Electronic eigenvalue no.  33: -0.2048867518506       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.2537  |      0.0049         0.0110         0.0012         0.0000         0.0000         0.2365
 beta     0.7463  |      0.0000         0.0000         0.0000         0.4031         0.3431         0.0000

* Electronic eigenvalue no.  34: -0.1776896544217       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px  
--------------------------------------------------------------------
 alpha    0.3333  |      0.3333         0.0000         0.0000
 beta     0.6667  |      0.0000         0.3333         0.3333

* Electronic eigenvalue no.  35: -0.1746291933725       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px  
--------------------------------------------------------------------
 alpha    0.5597  |      0.5597         0.0000         0.0000
 beta     0.4403  |      0.0000         0.0082         0.4321

* Electronic eigenvalue no.  36: -0.1746291933614       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px  
--------------------------------------------------------------------
 alpha    0.1070  |      0.1070         0.0000         0.0000
 beta     0.8930  |      0.0000         0.6584         0.2346

* Electronic eigenvalue no.  37: -0.1249113270903       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd s   
--------------------------------------
 alpha    1.0000  |      1.0000
 beta     0.0000  |      0.0000

* Electronic eigenvalue no.  38: -0.1234930913654       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxyy
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.7387  |      0.1043         0.0746         0.0008         0.0000         0.0000         0.0000         0.0000
 beta     0.2613  |      0.0000         0.0000         0.0000         0.1154         0.0024         0.0653         0.0357

Gross  | L B1 Cd fxzz   L A2 Cd fxyz
--------------------------------------
 alpha |   0.0000         0.5590
 beta  |   0.0423         0.0000

* Electronic eigenvalue no.  39: -0.1234930913348       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4008  |      0.1542         0.2417         0.0033         0.0000         0.0000         0.0000         0.0000
 beta     0.5992  |      0.0000         0.0000         0.0000         0.0082         0.0615         0.2705         0.0778

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0016
 beta  |   0.0038         0.1774         0.0000

* Electronic eigenvalue no.  40: -0.1234930913304       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.2518  |      0.0906         0.0552         0.0957         0.0000         0.0000         0.0000         0.0000
 beta     0.7482  |      0.0000         0.0000         0.0000         0.2318         0.0338         0.0266         0.0109

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0103
 beta  |   0.3061         0.1390         0.0000

* Electronic eigenvalue no.  41: -0.1234930913109       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3230  |      0.1081         0.0857         0.1288         0.0000         0.0000         0.0000         0.0000
 beta     0.6770  |      0.0000         0.0000         0.0000         0.1017         0.1309         0.0947         0.1398

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0004
 beta  |   0.1115         0.0984         0.0000

* Electronic eigenvalue no.  42: -0.1234771603789       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6553  |      0.1230         0.1078         0.0002         0.0000         0.0000         0.0000         0.0000
 beta     0.3447  |      0.0000         0.0000         0.0000         0.0666         0.0007         0.0931         0.0016

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.4244
 beta  |   0.0705         0.1122         0.0000

* Electronic eigenvalue no.  43: -0.1234771603458       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4221  |      0.1530         0.1008         0.1674         0.0000         0.0000         0.0000         0.0000
 beta     0.5779  |      0.0000         0.0000         0.0000         0.0411         0.0231         0.2172         0.0661

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0009
 beta  |   0.0011         0.2293         0.0000

* Electronic eigenvalue no.  44: -0.1234771603347       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.2084  |      0.0669         0.1342         0.0039         0.0000         0.0000         0.0000         0.0000
 beta     0.7916  |      0.0000         0.0000         0.0000         0.2352         0.1476         0.0326         0.1037

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0033
 beta  |   0.2713         0.0014         0.0000

* Electronic eigenvalue no.  45: -0.967214928E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px  
--------------------------------------------------------------------
 alpha    0.3333  |      0.3333         0.0000         0.0000
 beta     0.6667  |      0.0000         0.3333         0.3333

* Electronic eigenvalue no.  46: -0.951108422E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px  
--------------------------------------------------------------------
 alpha    0.3814  |      0.3814         0.0000         0.0000
 beta     0.6186  |      0.0000         0.5950         0.0236

* Electronic eigenvalue no.  47: -0.951108422E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px  
--------------------------------------------------------------------
 alpha    0.2853  |      0.2853         0.0000         0.0000
 beta     0.7147  |      0.0000         0.0717         0.6430

* Electronic eigenvalue no.  48: -0.691178598E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.4721  |      0.1795         0.0019         0.2186         0.0000         0.0000         0.0721
 beta     0.5279  |      0.0000         0.0000         0.0000         0.1307         0.3971         0.0000

* Electronic eigenvalue no.  49: -0.691178598E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.7278  |      0.0872         0.2647         0.0481         0.0000         0.0000         0.3278
 beta     0.2722  |      0.0000         0.0000         0.0000         0.2693         0.0029         0.0000

* Electronic eigenvalue no.  50: -0.679328371E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6715  |      0.3551         0.0152         0.2232         0.0000         0.0000         0.0780
 beta     0.3285  |      0.0000         0.0000         0.0000         0.0110         0.3175         0.0000

* Electronic eigenvalue no.  51: -0.679328371E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.7088  |      0.0387         0.3806         0.1766         0.0000         0.0000         0.1129
 beta     0.2912  |      0.0000         0.0000         0.0000         0.2878         0.0033         0.0000

* Electronic eigenvalue no.  52: -0.679328370E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.4197  |      0.0062         0.0041         0.0002         0.0000         0.0000         0.4091
 beta     0.5803  |      0.0000         0.0000         0.0000         0.3012         0.2791         0.0000

* Electronic eigenvalue no.  53: -0.517386238E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px  
--------------------------------------------------------------------
 alpha    0.3333  |      0.3333         0.0000         0.0000
 beta     0.6667  |      0.0000         0.3333         0.3333

* Electronic eigenvalue no.  54: -0.456483088E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px  
--------------------------------------------------------------------
 alpha    0.3042  |      0.3042         0.0000         0.0000
 beta     0.6958  |      0.0000         0.6354         0.0603

* Electronic eigenvalue no.  55: -0.456483088E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px  
--------------------------------------------------------------------
 alpha    0.3624  |      0.3624         0.0000         0.0000
 beta     0.6376  |      0.0000         0.0312         0.6063

* Electronic eigenvalue no.  56: -0.392996555E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd s   
--------------------------------------
 alpha    1.0000  |      1.0000
 beta     0.0000  |      0.0000

* Electronic eigenvalue no.  57:  0.140375462E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L B2 Cd fxxy   L B2 Cd fyzz   L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.7135  |      0.0715         0.0706         0.0000         0.0000         0.0000         0.0000         0.5714
 beta     0.2865  |      0.0000         0.0000         0.0699         0.0723         0.0730         0.0713         0.0000

* Electronic eigenvalue no.  58:  0.140375464E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.2607  |      0.1879         0.0010         0.0719         0.0000         0.0000         0.0000         0.0000
 beta     0.7393  |      0.0000         0.0000         0.0000         0.2411         0.0700         0.0011         0.0011

Gross  | L B1 Cd fxyy   L B1 Cd fxzz
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.2395         0.1864

* Electronic eigenvalue no.  59:  0.140375465E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3964  |      0.0881         0.2890         0.0193         0.0000         0.0000         0.0000         0.0000
 beta     0.6036  |      0.0000         0.0000         0.0000         0.0515         0.0321         0.2888         0.0915

Gross  | L B1 Cd fxyy   L B1 Cd fxzz
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.0516         0.0880

* Electronic eigenvalue no.  60:  0.140375465E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3436  |      0.1096         0.0966         0.1373         0.0000         0.0000         0.0000         0.0000
 beta     0.6564  |      0.0000         0.0000         0.0000         0.0946         0.1264         0.0950         0.1360

Gross  | L B1 Cd fxyy   L B1 Cd fxzz
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.0930         0.1113

* Electronic eigenvalue no.  61:  0.142360982E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L B2 Cd fxxy   L B2 Cd fyzz   L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6145  |      0.0917         0.0943         0.0000         0.0000         0.0000         0.0000         0.4285
 beta     0.3855  |      0.0000         0.0000         0.0988         0.0961         0.0979         0.0925         0.0000

* Electronic eigenvalue no.  62:  0.142360984E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3259  |      0.2497         0.0006         0.0756         0.0000         0.0000         0.0000         0.0000
 beta     0.6741  |      0.0000         0.0000         0.0000         0.1908         0.0171         0.0443         0.1645

Gross  | L B1 Cd fxyy   L B1 Cd fxzz
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.0774         0.1800

* Electronic eigenvalue no.  63:  0.142360984E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3453  |      0.0015         0.2480         0.0959         0.0000         0.0000         0.0000         0.0000
 beta     0.6547  |      0.0000         0.0000         0.0000         0.0532         0.1543         0.2024         0.0069

Gross  | L B1 Cd fxyy   L B1 Cd fxzz
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.1676         0.0703

* Electronic eigenvalue no.  64:  0.4732626680870       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.7599  |      0.1173         0.2560         0.0267         0.0000         0.0000         0.3599
 beta     0.2401  |      0.0000         0.0000         0.0000         0.2240         0.0160         0.0000

* Electronic eigenvalue no.  65:  0.4732626680922       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.4401  |      0.1493         0.0107         0.2399         0.0000         0.0000         0.0401
 beta     0.5599  |      0.0000         0.0000         0.0000         0.1760         0.3839         0.0000

* Electronic eigenvalue no.  66:  0.4807651075969       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.4480  |      0.0140         0.0042         0.0029         0.0000         0.0000         0.4269
 beta     0.5520  |      0.0000         0.0000         0.0000         0.3157         0.2363         0.0000

* Electronic eigenvalue no.  67:  0.4807651076330       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.5928  |      0.1668         0.0438         0.3814         0.0000         0.0000         0.0007
 beta     0.4072  |      0.0000         0.0000         0.0000         0.1045         0.3027         0.0000

* Electronic eigenvalue no.  68:  0.4807651076468       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.7592  |      0.2192         0.3520         0.0157         0.0000         0.0000         0.1723
 beta     0.2408  |      0.0000         0.0000         0.0000         0.1797         0.0610         0.0000

* Electronic eigenvalue no.  69:  0.7210583207524       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3468  |      0.0685         0.1325         0.1305         0.0000         0.0000         0.0000         0.0000
 beta     0.6532  |      0.0000         0.0000         0.0000         0.1252         0.1323         0.0763         0.1263

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0154
 beta  |   0.0708         0.1221         0.0000

* Electronic eigenvalue no.  70:  0.7210583207725       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6939  |      0.0928         0.0420         0.0033         0.0000         0.0000         0.0000         0.0000
 beta     0.3061  |      0.0000         0.0000         0.0000         0.0432         0.0044         0.1039         0.0031

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.5558
 beta  |   0.1019         0.0495         0.0000

* Electronic eigenvalue no.  71:  0.7210583208817       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4054  |      0.1177         0.2765         0.0111         0.0000         0.0000         0.0000         0.0000
 beta     0.5946  |      0.0000         0.0000         0.0000         0.0387         0.0347         0.2696         0.0971

Gross  | L B1 Cd fxyy   L B1 Cd fxzz
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.0413         0.1132

* Electronic eigenvalue no.  72:  0.7210583208827       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.2681  |      0.1782         0.0062         0.0836         0.0000         0.0000         0.0000         0.0000
 beta     0.7319  |      0.0000         0.0000         0.0000         0.2500         0.0572         0.0074         0.0020

Gross  | L B1 Cd fxyy   L B1 Cd fxzz
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.2430         0.1723

* Electronic eigenvalue no.  73:  0.7231623299290       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6214  |      0.0509         0.1570         0.0097         0.0000         0.0000         0.0000         0.0000
 beta     0.3786  |      0.0000         0.0000         0.0000         0.0974         0.0037         0.1746         0.0014

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.4038
 beta  |   0.0652         0.0362         0.0000

* Electronic eigenvalue no.  74:  0.7231623299365       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3688  |      0.0630         0.1482         0.1348         0.0000         0.0000         0.0000         0.0000
 beta     0.6312  |      0.0000         0.0000         0.0000         0.0252         0.1071         0.1664         0.0016

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0228
 beta  |   0.1374         0.1934         0.0000

* Electronic eigenvalue no.  75:  0.7231623299463       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.2956  |      0.2290         0.0377         0.0270         0.0000         0.0000         0.0000         0.0000
 beta     0.7044  |      0.0000         0.0000         0.0000         0.2202         0.0606         0.0018         0.1684

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0019
 beta  |   0.1402         0.1131         0.0000

* Electronic eigenvalue no.  76:  2.0302317303132       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small
-----------------------------------------------------------------------------------
 alpha    0.3336  |      0.3332         0.0000         0.0000         0.0003
 beta     0.6664  |      0.0000         0.3332         0.3332         0.0000

* Electronic eigenvalue no.  77:  2.1784669144806       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small   A2 Cd _small
--------------------------------------------------------------------------------------------------
 alpha    0.0370  |      0.0367         0.0000         0.0000         0.0001         0.0001
 beta     0.9630  |      0.0000         0.6131         0.3499         0.0000         0.0000

* Electronic eigenvalue no.  78:  2.1784669145508       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small   B1 Cd _small
--------------------------------------------------------------------------------------------------
 alpha    0.6299  |      0.6298         0.0000         0.0000         0.0001         0.0000
 beta     0.3701  |      0.0000         0.0533         0.3166         0.0000         0.0001

* Electronic eigenvalue no.  79:  2.5064770741600       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd s      A1 Cd _small   B2 Cd _small   B1 Cd _small
-----------------------------------------------------------------------------------
 alpha    0.9997  |      0.9996         0.0001         0.0000         0.0000
 beta     0.0003  |      0.0000         0.0000         0.0001         0.0001

* Electronic eigenvalue no.  80:  2.7642644474481       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    B2 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.7837  |      0.2400         0.1492         0.0107         0.0000         0.0000         0.3838         0.0000
 beta     0.2163  |      0.0000         0.0000         0.0000         0.0399         0.1761         0.0000         0.0001

Gross  | B1 Cd _small
-----------------------
 alpha |   0.0000
 beta  |   0.0002

* Electronic eigenvalue no.  81:  2.7642644474888       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A1 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4162  |      0.0266         0.1174         0.2558         0.0000         0.0000         0.0161         0.0002
 beta     0.5838  |      0.0000         0.0000         0.0000         0.3600         0.2237         0.0000         0.0000

* Electronic eigenvalue no.  82:  2.7948710838061       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    B2 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.8848  |      0.1002         0.3843         0.0921         0.0000         0.0000         0.3083         0.0000
 beta     0.1152  |      0.0000         0.0000         0.0000         0.1033         0.0116         0.0000         0.0001

Gross  | B1 Cd _small
-----------------------
 alpha |   0.0000
 beta  |   0.0001

* Electronic eigenvalue no.  83:  2.7948710838253       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A1 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6712  |      0.2931         0.0001         0.3060         0.0000         0.0000         0.0719         0.0001
 beta     0.3288  |      0.0000         0.0000         0.0000         0.0811         0.2475         0.0000         0.0000

Gross  | B1 Cd _small
-----------------------
 alpha |   0.0000
 beta  |   0.0001

* Electronic eigenvalue no.  84:  2.7948710839725       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A2 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.2438  |      0.0066         0.0155         0.0018         0.0000         0.0000         0.2197         0.0001
 beta     0.7562  |      0.0000         0.0000         0.0000         0.4154         0.3407         0.0000         0.0000

* Electronic eigenvalue no.  85:  2.8813703739746       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L B2 Cd fxxy   L B2 Cd fyzz   L B1 Cd fxxx   L B1 Cd fxyy   L B1 Cd fxzz
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6283  |      0.1023         0.0978         0.0000         0.0000         0.0000         0.0000         0.0000
 beta     0.3717  |      0.0000         0.0000         0.0879         0.0941         0.0001         0.0893         0.1001

Gross  | L A2 Cd fxyz
-----------------------
 alpha |   0.4282
 beta  |   0.0000

* Electronic eigenvalue no.  86:  2.8813703741074       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4194  |      0.1740         0.0810         0.1642         0.0000         0.0000         0.0000         0.0000
 beta     0.5806  |      0.0000         0.0000         0.0000         0.0486         0.0167         0.1971         0.0762

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   A1 Cd _small
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0001
 beta  |   0.0002         0.2418         0.0000

* Electronic eigenvalue no.  87:  2.8813703741191       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.2381  |      0.0665         0.1640         0.0072         0.0000         0.0000         0.0000         0.0000
 beta     0.7619  |      0.0000         0.0000         0.0000         0.2063         0.1547         0.0515         0.0951

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz   A1 Cd _small
--------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0002         0.0001
 beta  |   0.2533         0.0009         0.0000         0.0000

* Electronic eigenvalue no.  88:  2.8840483903610       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L B2 Cd fxxy   L B2 Cd fyzz   L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.7163  |      0.0715         0.0735         0.0000         0.0000         0.0000         0.0000         0.5712
 beta     0.2837  |      0.0000         0.0000         0.0664         0.0693         0.0766         0.0713         0.0000

* Electronic eigenvalue no.  89:  2.8840483905120       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3438  |      0.0969         0.1094         0.1374         0.0000         0.0000         0.0000         0.0000
 beta     0.6562  |      0.0000         0.0000         0.0000         0.0947         0.1346         0.1074         0.1277

Gross  | L B1 Cd fxyy   L B1 Cd fxzz
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.0928         0.0988

* Electronic eigenvalue no.  90:  2.8840483906248       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4238  |      0.1981         0.2252         0.0003         0.0000         0.0000         0.0000         0.0000
 beta     0.5762  |      0.0000         0.0000         0.0000         0.0024         0.0612         0.2282         0.0814

Gross  | L B1 Cd fxyy   L B1 Cd fxzz
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.0021         0.2008

* Electronic eigenvalue no.  91:  2.8840483906415       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd fxxz   L A1 Cd fyyz   L A1 Cd fzzz   L B2 Cd fxxy   L B2 Cd fyyy   L B2 Cd fyzz   L B1 Cd fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.2305  |      0.0905         0.0489         0.0908         0.0000         0.0000         0.0000         0.0000
 beta     0.7695  |      0.0000         0.0000         0.0000         0.2935         0.0327         0.0522         0.0193

Gross  | L B1 Cd fxyy   L B1 Cd fxzz   L A2 Cd fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0001
 beta  |   0.2855         0.0861         0.0000

* Electronic eigenvalue no.  92:  10.225981209098       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    B2 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.7441  |      0.2611         0.1017         0.0369         0.0000         0.0000         0.3443         0.0000
 beta     0.2559  |      0.0000         0.0000         0.0000         0.0080         0.2471         0.0000         0.0002

Gross  | B1 Cd _small
-----------------------
 alpha |   0.0000
 beta  |   0.0006

* Electronic eigenvalue no.  93:  10.225981209146       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A1 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4555  |      0.0054         0.1647         0.2296         0.0000         0.0000         0.0553         0.0005
 beta     0.5445  |      0.0000         0.0000         0.0000         0.3916         0.1526         0.0000         0.0000

Gross  | B2 Cd _small
-----------------------
 alpha |   0.0000
 beta  |   0.0004

* Electronic eigenvalue no.  94:  10.315219416799       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A1 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.8967  |      0.2100         0.3642         0.0211         0.0000         0.0000         0.3013         0.0002
 beta     0.1033  |      0.0000         0.0000         0.0000         0.0928         0.0098         0.0000         0.0000

Gross  | B2 Cd _small   B1 Cd _small
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.0004         0.0003

* Electronic eigenvalue no.  95:  10.315219416821       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A1 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6149  |      0.1879         0.0330         0.3785         0.0000         0.0000         0.0151         0.0004
 beta     0.3851  |      0.0000         0.0000         0.0000         0.1443         0.2403         0.0000         0.0000

Gross  | B2 Cd _small   B1 Cd _small
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.0002         0.0003

* Electronic eigenvalue no.  96:  10.315219417292       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd dxx    L A1 Cd dyy    L B2 Cd dyz    L B1 Cd dxz    L A2 Cd dxy    A1 Cd _small   B2 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.2879  |      0.0017         0.0024         0.0000         0.0000         0.2831         0.0002         0.0000
 beta     0.7121  |      0.0000         0.0000         0.3624         0.3493         0.0000         0.0000         0.0002

Gross  | B1 Cd _small   A2 Cd _small
--------------------------------------
 alpha |   0.0000         0.0004
 beta  |   0.0002         0.0000

* Electronic eigenvalue no.  97:  13.564078006574       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small
-----------------------------------------------------------------------------------
 alpha    0.3343  |      0.3329         0.0000         0.0000         0.0014
 beta     0.6657  |      0.0000         0.3329         0.3329         0.0000

* Electronic eigenvalue no.  98:  14.197055722917       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small   B2 Cd _small   B1 Cd _small
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6643  |      0.6637         0.0000         0.0000         0.0006         0.0000         0.0000
 beta     0.3357  |      0.0000         0.1357         0.1992         0.0000         0.0004         0.0005

* Electronic eigenvalue no.  99:  14.197055723021       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd pz     L B2 Cd py     L B1 Cd px     A1 Cd _small   B2 Cd _small   B1 Cd _small   A2 Cd _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.0032  |      0.0020         0.0000         0.0000         0.0006         0.0000         0.0000         0.0006
 beta     0.9968  |      0.0000         0.5301         0.4665         0.0000         0.0002         0.0001         0.0000

* Electronic eigenvalue no. 100:  18.975694127577       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 Cd s      A1 Cd _small   B2 Cd _small   B1 Cd _small
-----------------------------------------------------------------------------------
 alpha    0.9987  |      0.9980         0.0007         0.0000         0.0000
 beta     0.0013  |      0.0000         0.0000         0.0007         0.0007


*** Total gross population ***

Gross      Total    |    L A1 Cd s      L A1 Cd pz     L A1 Cd dxx    L A1 Cd dyy    L A1 Cd dzz    L B2 Cd py     L B2 Cd dyz 
--------------------------------------------------------------------------------------------------------------------------------
 total    46.00000  |      7.92033        5.98304        2.66422        2.66422        2.66422        5.98304        3.99633

Gross  | L B1 Cd px     L B1 Cd dxz    L A2 Cd dxy    A1 Cd _small   B2 Cd _small   B1 Cd _small   A2 Cd _small
-----------------------------------------------------------------------------------------------------------------
 total |   5.98304        3.99633        3.99633        0.06296        0.03884        0.03884        0.00825


    **************************************************************************
    **************** Transformation to Molecular Spinor Basis ****************
    **************************************************************************


          Written by Luuk Visscher, Jon Laerdahl & Trond Saue
          Odense, 1997




     ************************************************************************
     **************** Transformation of 2-electron integrals ****************
     ************************************************************************


 Transformation started at : Wed May 20 02:52:46 2020

* REACMO: Coefficients read from file DFCOEF - Total energy: -5592.45105625195720
* Heading :Cd+ ion. DHF test calculations.                   Wed May 20 02:52:45 2020
     Energy selection of active orbitals :       -2.00 < Eps. <         2.00 with a mininum gap of     0.1000 au.
     Energy selection of active orbitals :       -2.00 < Eps. <         2.00 with a mininum gap of     0.1000 au.
     Energy selection of active orbitals :       -2.00 < Eps. <         2.00 with a mininum gap of     0.1000 au.
     Energy selection of active orbitals :       -2.00 < Eps. <         2.00 with a mininum gap of     0.1000 au.

* Orbital ranges for 4-index transformation:


 * Fermion ircop E1 

      Index 1   57 orbitals
         19   20   21   22   23   24   25   26   27   28   29   30
         31   32   33   34   35   36   37   38   39   40   41   42
         43   44   45   46   47   48   49   50   51   52   53   54
         55   56   57   58   59   60   61   62   63   64   65   66
         67   68   69   70   71   72   73   74   75

      Index 2   57 orbitals
         19   20   21   22   23   24   25   26   27   28   29   30
         31   32   33   34   35   36   37   38   39   40   41   42
         43   44   45   46   47   48   49   50   51   52   53   54
         55   56   57   58   59   60   61   62   63   64   65   66
         67   68   69   70   71   72   73   74   75

      Index 3   57 orbitals
         19   20   21   22   23   24   25   26   27   28   29   30
         31   32   33   34   35   36   37   38   39   40   41   42
         43   44   45   46   47   48   49   50   51   52   53   54
         55   56   57   58   59   60   61   62   63   64   65   66
         67   68   69   70   71   72   73   74   75

      Index 4   57 orbitals
         19   20   21   22   23   24   25   26   27   28   29   30
         31   32   33   34   35   36   37   38   39   40   41   42
         43   44   45   46   47   48   49   50   51   52   53   54
         55   56   57   58   59   60   61   62   63   64   65   66
         67   68   69   70   71   72   73   74   75

 (PAMTRA)  Orbitals read from DFCOEF

* Core orbital ranges for 2-index transformation:


 * Fermion ircop E1 

      Index 1   18 orbitals
          1    2    3    4    5    6    7    8    9   10   11   12
         13   14   15   16   17   18


    **************************************************************************
    **************** Transformation to Molecular Spinor Basis ****************
    **************************************************************************


          Written by Luuk Visscher, Jon Laerdahl & Trond Saue
          Odense, 1997




      **********************************************************************
      **************** Transformation of property integrals ****************
      **********************************************************************


 Transformation started at : Wed May 20 02:52:46 2020


          SETDC2: Distribution of symmetry orbitals among fermion ircops
          --------------------------------------------------------------

       Total Lbas Sbas
E1       635  193  442

* REACMO: Coefficients read from file DFCOEF - Total energy: -5592.45105625195720
* Heading :Cd+ ion. DHF test calculations.                   Wed May 20 02:52:45 2020
     Energy selection of active orbitals :       -2.00 < Eps. <         2.00 with a mininum gap of     0.1000 au.
     Energy selection of active orbitals :       -2.00 < Eps. <         2.00 with a mininum gap of     0.1000 au.


 * Fermion ircop E1 

      Index 1   57 orbitals
         19   20   21   22   23   24   25   26   27   28   29   30
         31   32   33   34   35   36   37   38   39   40   41   42
         43   44   45   46   47   48   49   50   51   52   53   54
         55   56   57   58   59   60   61   62   63   64   65   66
         67   68   69   70   71   72   73   74   75

      Index 2   57 orbitals
         19   20   21   22   23   24   25   26   27   28   29   30
         31   32   33   34   35   36   37   38   39   40   41   42
         43   44   45   46   47   48   49   50   51   52   53   54
         55   56   57   58   59   60   61   62   63   64   65   66
         67   68   69   70   71   72   73   74   75

Property elements of the "XDIPLEN " operator in Kramers paired molecular spinor basis:

Printout of all property elements
    1    1   0.000000E+00   0.000000E+00
    1    2   0.000000E+00   0.000000E+00
    1    3   0.000000E+00   0.000000E+00
    1    4   0.000000E+00   0.000000E+00
    1    5   0.000000E+00   0.000000E+00
    1    6   0.000000E+00   0.000000E+00
    1    7   0.000000E+00   0.000000E+00
    1    8   0.000000E+00   0.000000E+00
    1    9   0.000000E+00   0.000000E+00
    1   10   0.000000E+00   0.000000E+00
    1   11   0.000000E+00   0.000000E+00
    1   12   0.000000E+00   0.000000E+00
    1   13   0.000000E+00   0.000000E+00
    1   14   0.000000E+00   0.000000E+00
    1   15   0.000000E+00   0.000000E+00
    1   16   0.000000E+00   0.000000E+00
    1   17   0.000000E+00   0.000000E+00
    1   18   0.000000E+00   0.000000E+00
    1   19   0.000000E+00   0.000000E+00
    1   20   0.000000E+00   0.000000E+00
    1   21   0.000000E+00   0.000000E+00
    1   22   0.000000E+00   0.000000E+00
    1   23   0.000000E+00   0.000000E+00
    1   24   0.000000E+00   0.000000E+00
    1   25   0.000000E+00   0.000000E+00
    1   26   0.000000E+00   0.000000E+00
    1   27   0.000000E+00   0.000000E+00
    1   28   0.000000E+00   0.000000E+00
    1   29   0.000000E+00   0.000000E+00
    1   30   0.000000E+00   0.000000E+00
    1   31   0.000000E+00   0.000000E+00
    1   32   0.000000E+00   0.000000E+00
    1   33   0.000000E+00   0.000000E+00
    1   34   0.000000E+00   0.000000E+00
    1   35   0.000000E+00   0.000000E+00
    1   36   0.000000E+00   0.000000E+00
    1   37   0.000000E+00   0.000000E+00
    1   38   0.000000E+00   0.000000E+00
    1   39   0.000000E+00   0.000000E+00
    1   40   0.000000E+00   0.000000E+00
    1   41   0.000000E+00   0.000000E+00
    1   42   0.000000E+00   0.000000E+00
    1   43   0.000000E+00   0.000000E+00
    1   44   0.000000E+00   0.000000E+00
    1   45   0.000000E+00   0.000000E+00
    1   46   0.000000E+00   0.000000E+00
    1   47   0.000000E+00   0.000000E+00
    1   48   0.000000E+00   0.000000E+00
    1   49   0.000000E+00   0.000000E+00
    1   50   0.000000E+00   0.000000E+00
    1   51   0.000000E+00   0.000000E+00
    1   52   0.000000E+00   0.000000E+00
    1   53   0.000000E+00   0.000000E+00
    1   54   0.000000E+00   0.000000E+00
    1   55   0.000000E+00   0.000000E+00
    1   56   0.000000E+00   0.000000E+00
    1   57   0.000000E+00   0.000000E+00
    1   58   4.544232E-28   0.000000E+00
    1   59  -6.707094E-13   0.000000E+00
    1   60  -4.221740E-12   0.000000E+00
    1   61  -6.468027E-13   0.000000E+00
    1   62  -5.611252E-14   0.000000E+00
    1   63  -5.616750E-12   0.000000E+00
    1   64  -2.362472E-01   0.000000E+00
    1   65  -8.711707E-02   0.000000E+00
    1   66   1.756824E-02   0.000000E+00
    1   67  -6.273676E-12   0.000000E+00
    1   68   1.114543E-11   0.000000E+00
    1   69  -5.859882E-12   0.000000E+00
    1   70  -6.385501E-12   0.000000E+00
    1   71  -3.833601E-12   0.000000E+00
    1   72  -2.813763E-11   0.000000E+00
    1   73   9.238106E-02   0.000000E+00
    1   74  -2.966642E-02   0.000000E+00
    1   75  -1.915831E-02   0.000000E+00
    1   76  -6.496912E-10   0.000000E+00
    1   77  -4.837304E-08   0.000000E+00
    1   78   8.677134E-08   0.000000E+00
    1   79   4.280698E-08   0.000000E+00
    1   80  -1.382526E-08   0.000000E+00
    1   81  -2.915806E-02   0.000000E+00
    1   82  -2.234785E-02   0.000000E+00
    1   83   5.402033E-02   0.000000E+00
    1   84   6.507769E-02   0.000000E+00
    1   85  -2.040454E-02   0.000000E+00
    1   86   1.256027E-02   0.000000E+00
    1   87  -1.890337E-12   0.000000E+00
    1   88   6.248146E-11   0.000000E+00
    1   89  -9.602031E-12   0.000000E+00
    1   90  -6.823933E-11   0.000000E+00
    1   91   1.522777E-12   0.000000E+00
    1   92   1.109906E-01   0.000000E+00
    1   93  -3.681219E-02   0.000000E+00
    1   94  -2.903517E-02   0.000000E+00
    1   95  -3.109349E-12   0.000000E+00
    1   96  -6.883641E-08   0.000000E+00
    1   97   1.441101E-08   0.000000E+00
    1   98   5.548980E-08   0.000000E+00
    1   99  -2.146015E-09   0.000000E+00
    1  100  -1.051362E-01   0.000000E+00
    1  101   1.437504E-01   0.000000E+00
    1  102   7.664712E-02   0.000000E+00
    1  103   3.341027E-12   0.000000E+00
    1  104  -7.176148E-12   0.000000E+00
    1  105  -1.079684E-12   0.000000E+00
    1  106   7.569821E-12   0.000000E+00
    1  107  -1.384711E-12   0.000000E+00
    1  108  -3.966494E-09   0.000000E+00
    1  109  -2.268472E-08   0.000000E+00
    1  110   1.907498E-08   0.000000E+00
    1  111   2.966647E-09   0.000000E+00
    1  112  -2.732781E-01   0.000000E+00
    1  113  -1.399219E-01   0.000000E+00
    1  114   4.053600E-01   0.000000E+00
    2    1   0.000000E+00   0.000000E+00
    2    2   0.000000E+00   0.000000E+00
    2    3   0.000000E+00   0.000000E+00
    2    4   0.000000E+00   0.000000E+00
    2    5   0.000000E+00   0.000000E+00
    2    6   0.000000E+00   0.000000E+00
    2    7   0.000000E+00   0.000000E+00
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  113  110   0.000000E+00   0.000000E+00
  113  111   0.000000E+00   0.000000E+00
  113  112   0.000000E+00   0.000000E+00
  113  113   0.000000E+00   0.000000E+00
  113  114   0.000000E+00   0.000000E+00
  114    1   4.053600E-01   0.000000E+00
  114    2  -3.646768E-01   0.000000E+00
  114    3  -2.468528E-03   0.000000E+00
  114    4  -3.872537E-02   0.000000E+00
  114    5   2.326446E-03   0.000000E+00
  114    6  -1.081404E-11   0.000000E+00
  114    7  -4.265765E-12   0.000000E+00
  114    8   6.223443E-12   0.000000E+00
  114    9  -2.208917E-13   0.000000E+00
  114   10   2.162055E-10   0.000000E+00
  114   11  -2.218434E-01   0.000000E+00
  114   12  -1.488306E-01   0.000000E+00
  114   13  -1.777339E-02   0.000000E+00
  114   14  -1.758184E-03   0.000000E+00
  114   15  -6.669579E-03   0.000000E+00
  114   16   1.449577E-11   0.000000E+00
  114   17  -4.545095E-12   0.000000E+00
  114   18  -5.771560E-12   0.000000E+00
  114   19   6.950687E-10   0.000000E+00
  114   20   1.008697E-10   0.000000E+00
  114   21   4.856773E-13   0.000000E+00
  114   22  -1.038203E-11   0.000000E+00
  114   23   6.443262E-12   0.000000E+00
  114   24   9.409277E-11   0.000000E+00
  114   25  -2.429576E-12   0.000000E+00
  114   26  -1.515757E-11   0.000000E+00
  114   27   8.526670E-12   0.000000E+00
  114   28  -2.269030E-11   0.000000E+00
  114   29   4.583474E-11   0.000000E+00
  114   30   1.779583E-01   0.000000E+00
  114   31   1.210312E-01   0.000000E+00
  114   32   1.015826E-02   0.000000E+00
  114   33   1.216151E-02   0.000000E+00
  114   34   1.031896E-03   0.000000E+00
  114   35  -7.400479E-12   0.000000E+00
  114   36  -1.917925E-11   0.000000E+00
  114   37   1.216854E-11   0.000000E+00
  114   38  -6.514590E-11   0.000000E+00
  114   39   3.537547E-11   0.000000E+00
  114   40   8.622023E-12   0.000000E+00
  114   41   4.230550E-12   0.000000E+00
  114   42   5.821397E-12   0.000000E+00
  114   43   4.059986E-11   0.000000E+00
  114   44   1.503815E-11   0.000000E+00
  114   45  -4.356316E-13   0.000000E+00
  114   46  -7.794518E-01   0.000000E+00
  114   47   8.997407E-01   0.000000E+00
  114   48   2.436942E-03   0.000000E+00
  114   49   1.398250E-02   0.000000E+00
  114   50   8.156663E-02   0.000000E+00
  114   51  -7.762714E-13   0.000000E+00
  114   52   8.237891E-12   0.000000E+00
  114   53   5.210145E-12   0.000000E+00
  114   54  -9.918110E-12   0.000000E+00
  114   55  -2.970933E-12   0.000000E+00
  114   56  -3.136498E-13   0.000000E+00
  114   57  -1.233581E-27   0.000000E+00
  114   58   0.000000E+00   0.000000E+00
  114   59   0.000000E+00   0.000000E+00
  114   60   0.000000E+00   0.000000E+00
  114   61   0.000000E+00   0.000000E+00
  114   62   0.000000E+00   0.000000E+00
  114   63   0.000000E+00   0.000000E+00
  114   64   0.000000E+00   0.000000E+00
  114   65   0.000000E+00   0.000000E+00
  114   66   0.000000E+00   0.000000E+00
  114   67   0.000000E+00   0.000000E+00
  114   68   0.000000E+00   0.000000E+00
  114   69   0.000000E+00   0.000000E+00
  114   70   0.000000E+00   0.000000E+00
  114   71   0.000000E+00   0.000000E+00
  114   72   0.000000E+00   0.000000E+00
  114   73   0.000000E+00   0.000000E+00
  114   74   0.000000E+00   0.000000E+00
  114   75   0.000000E+00   0.000000E+00
  114   76   0.000000E+00   0.000000E+00
  114   77   0.000000E+00   0.000000E+00
  114   78   0.000000E+00   0.000000E+00
  114   79   0.000000E+00   0.000000E+00
  114   80   0.000000E+00   0.000000E+00
  114   81   0.000000E+00   0.000000E+00
  114   82   0.000000E+00   0.000000E+00
  114   83   0.000000E+00   0.000000E+00
  114   84   0.000000E+00   0.000000E+00
  114   85   0.000000E+00   0.000000E+00
  114   86   0.000000E+00   0.000000E+00
  114   87   0.000000E+00   0.000000E+00
  114   88   0.000000E+00   0.000000E+00
  114   89   0.000000E+00   0.000000E+00
  114   90   0.000000E+00   0.000000E+00
  114   91   0.000000E+00   0.000000E+00
  114   92   0.000000E+00   0.000000E+00
  114   93   0.000000E+00   0.000000E+00
  114   94   0.000000E+00   0.000000E+00
  114   95   0.000000E+00   0.000000E+00
  114   96   0.000000E+00   0.000000E+00
  114   97   0.000000E+00   0.000000E+00
  114   98   0.000000E+00   0.000000E+00
  114   99   0.000000E+00   0.000000E+00
  114  100   0.000000E+00   0.000000E+00
  114  101   0.000000E+00   0.000000E+00
  114  102   0.000000E+00   0.000000E+00
  114  103   0.000000E+00   0.000000E+00
  114  104   0.000000E+00   0.000000E+00
  114  105   0.000000E+00   0.000000E+00
  114  106   0.000000E+00   0.000000E+00
  114  107   0.000000E+00   0.000000E+00
  114  108   0.000000E+00   0.000000E+00
  114  109   0.000000E+00   0.000000E+00
  114  110   0.000000E+00   0.000000E+00
  114  111   0.000000E+00   0.000000E+00
  114  112   0.000000E+00   0.000000E+00
  114  113   0.000000E+00   0.000000E+00
  114  114   0.000000E+00   0.000000E+00
End of property elements printout.
 

Property elements of the "YDIPLEN " operator in Kramers paired molecular spinor basis:

Printout of all property elements
    1    1   0.000000E+00   0.000000E+00
    1    2   0.000000E+00   0.000000E+00
    1    3   0.000000E+00   0.000000E+00
    1    4   0.000000E+00   0.000000E+00
    1    5   0.000000E+00   0.000000E+00
    1    6   0.000000E+00   0.000000E+00
    1    7   0.000000E+00   0.000000E+00
    1    8   0.000000E+00   0.000000E+00
    1    9   0.000000E+00   0.000000E+00
    1   10   0.000000E+00   0.000000E+00
    1   11   0.000000E+00   0.000000E+00
    1   12   0.000000E+00   0.000000E+00
    1   13   0.000000E+00   0.000000E+00
    1   14   0.000000E+00   0.000000E+00
    1   15   0.000000E+00   0.000000E+00
    1   16   0.000000E+00   0.000000E+00
    1   17   0.000000E+00   0.000000E+00
    1   18   0.000000E+00   0.000000E+00
    1   19   0.000000E+00   0.000000E+00
    1   20   0.000000E+00   0.000000E+00
    1   21   0.000000E+00   0.000000E+00
    1   22   0.000000E+00   0.000000E+00
    1   23   0.000000E+00   0.000000E+00
    1   24   0.000000E+00   0.000000E+00
    1   25   0.000000E+00   0.000000E+00
    1   26   0.000000E+00   0.000000E+00
    1   27   0.000000E+00   0.000000E+00
    1   28   0.000000E+00   0.000000E+00
    1   29   0.000000E+00   0.000000E+00
    1   30   0.000000E+00   0.000000E+00
    1   31   0.000000E+00   0.000000E+00
    1   32   0.000000E+00   0.000000E+00
    1   33   0.000000E+00   0.000000E+00
    1   34   0.000000E+00   0.000000E+00
    1   35   0.000000E+00   0.000000E+00
    1   36   0.000000E+00   0.000000E+00
    1   37   0.000000E+00   0.000000E+00
    1   38   0.000000E+00   0.000000E+00
    1   39   0.000000E+00   0.000000E+00
    1   40   0.000000E+00   0.000000E+00
    1   41   0.000000E+00   0.000000E+00
    1   42   0.000000E+00   0.000000E+00
    1   43   0.000000E+00   0.000000E+00
    1   44   0.000000E+00   0.000000E+00
    1   45   0.000000E+00   0.000000E+00
    1   46   0.000000E+00   0.000000E+00
    1   47   0.000000E+00   0.000000E+00
    1   48   0.000000E+00   0.000000E+00
    1   49   0.000000E+00   0.000000E+00
    1   50   0.000000E+00   0.000000E+00
    1   51   0.000000E+00   0.000000E+00
    1   52   0.000000E+00   0.000000E+00
    1   53   0.000000E+00   0.000000E+00
    1   54   0.000000E+00   0.000000E+00
    1   55   0.000000E+00   0.000000E+00
    1   56   0.000000E+00   0.000000E+00
    1   57   0.000000E+00   0.000000E+00
    1   58   0.000000E+00  -2.529593E-29
    1   59   0.000000E+00  -1.522577E-12
    1   60   0.000000E+00   2.153735E-12
    1   61   0.000000E+00   9.415634E-13
    1   62   0.000000E+00   1.642772E-12
    1   63   0.000000E+00   4.456181E-12
    1   64   0.000000E+00  -2.980380E-01
    1   65   0.000000E+00  -5.418462E-02
    1   66   0.000000E+00   1.632539E-02
    1   67   0.000000E+00   8.719637E-12
    1   68   0.000000E+00  -3.672192E-12
    1   69   0.000000E+00  -1.099220E-11
    1   70   0.000000E+00   1.174510E-13
    1   71   0.000000E+00   4.567347E-13
    1   72   0.000000E+00   2.309586E-11
    1   73   0.000000E+00   1.165435E-01
    1   74   0.000000E+00  -1.766721E-02
    1   75   0.000000E+00  -1.391254E-02
    1   76   0.000000E+00   3.775801E-10
    1   77   0.000000E+00   3.873900E-08
    1   78   0.000000E+00  -8.340290E-08
    1   79   0.000000E+00   1.643220E-08
    1   80   0.000000E+00   1.016537E-08
    1   81   0.000000E+00   1.182128E-02
    1   82   0.000000E+00  -1.681012E-02
    1   83   0.000000E+00  -6.633807E-02
    1   84   0.000000E+00   8.209887E-02
    1   85   0.000000E+00  -1.368403E-02
    1   86   0.000000E+00   6.747998E-03
    1   87   0.000000E+00  -4.354049E-11
    1   88   0.000000E+00  -4.245101E-11
    1   89   0.000000E+00   3.799654E-11
    1   90   0.000000E+00  -2.908687E-11
    1   91   0.000000E+00  -1.378310E-11
    1   92   0.000000E+00   1.400204E-01
    1   93   0.000000E+00  -2.506721E-02
    1   94   0.000000E+00  -1.621580E-02
    1   95   0.000000E+00   9.802625E-11
    1   96   0.000000E+00   3.282970E-08
    1   97   0.000000E+00  -5.216332E-08
    1   98   0.000000E+00  -4.262375E-08
    1   99   0.000000E+00   9.316480E-10
    1  100   0.000000E+00   5.148497E-02
    1  101   0.000000E+00  -8.333956E-02
    1  102   0.000000E+00  -1.813484E-01
    1  103   0.000000E+00  -6.975876E-12
    1  104   0.000000E+00  -1.177723E-11
    1  105   0.000000E+00   2.037195E-12
    1  106   0.000000E+00   1.430229E-12
    1  107   0.000000E+00  -3.355976E-12
    1  108   0.000000E+00   2.944363E-09
    1  109   0.000000E+00   1.226747E-08
    1  110   0.000000E+00  -1.762221E-08
    1  111   0.000000E+00  -1.619470E-08
    1  112   0.000000E+00   6.177304E-02
    1  113   0.000000E+00   4.088211E-01
    1  114   0.000000E+00  -3.482330E-01
    2    1   0.000000E+00   0.000000E+00
    2    2   0.000000E+00   0.000000E+00
    2    3   0.000000E+00   0.000000E+00
    2    4   0.000000E+00   0.000000E+00
    2    5   0.000000E+00   0.000000E+00
    2    6   0.000000E+00   0.000000E+00
    2    7   0.000000E+00   0.000000E+00
    2    8   0.000000E+00   0.000000E+00
    2    9   0.000000E+00   0.000000E+00
    2   10   0.000000E+00   0.000000E+00
    2   11   0.000000E+00   0.000000E+00
    2   12   0.000000E+00   0.000000E+00
    2   13   0.000000E+00   0.000000E+00
    2   14   0.000000E+00   0.000000E+00
    2   15   0.000000E+00   0.000000E+00
    2   16   0.000000E+00   0.000000E+00
    2   17   0.000000E+00   0.000000E+00
    2   18   0.000000E+00   0.000000E+00
    2   19   0.000000E+00   0.000000E+00
    2   20   0.000000E+00   0.000000E+00
    2   21   0.000000E+00   0.000000E+00
    2   22   0.000000E+00   0.000000E+00
    2   23   0.000000E+00   0.000000E+00
    2   24   0.000000E+00   0.000000E+00
    2   25   0.000000E+00   0.000000E+00
    2   26   0.000000E+00   0.000000E+00
    2   27   0.000000E+00   0.000000E+00
    2   28   0.000000E+00   0.000000E+00
    2   29   0.000000E+00   0.000000E+00
    2   30   0.000000E+00   0.000000E+00
    2   31   0.000000E+00   0.000000E+00
    2   32   0.000000E+00   0.000000E+00
    2   33   0.000000E+00   0.000000E+00
    2   34   0.000000E+00   0.000000E+00
    2   35   0.000000E+00   0.000000E+00
    2   36   0.000000E+00   0.000000E+00
    2   37   0.000000E+00   0.000000E+00
    2   38   0.000000E+00   0.000000E+00
    2   39   0.000000E+00   0.000000E+00
    2   40   0.000000E+00   0.000000E+00
    2   41   0.000000E+00   0.000000E+00
    2   42   0.000000E+00   0.000000E+00
    2   43   0.000000E+00   0.000000E+00
    2   44   0.000000E+00   0.000000E+00
    2   45   0.000000E+00   0.000000E+00
    2   46   0.000000E+00   0.000000E+00
    2   47   0.000000E+00   0.000000E+00
    2   48   0.000000E+00   0.000000E+00
    2   49   0.000000E+00   0.000000E+00
    2   50   0.000000E+00   0.000000E+00
    2   51   0.000000E+00   0.000000E+00
    2   52   0.000000E+00   0.000000E+00
    2   53   0.000000E+00   0.000000E+00
    2   54   0.000000E+00   0.000000E+00
    2   55   0.000000E+00   0.000000E+00
    2   56   0.000000E+00   0.000000E+00
    2   57   0.000000E+00   0.000000E+00
    2   58   0.000000E+00   1.522577E-12
    2   59   0.000000E+00  -2.714236E-28
    2   60   0.000000E+00  -3.673023E-12
    2   61   0.000000E+00   1.542696E-12
    2   62   0.000000E+00   2.193074E-13
    2   63   0.000000E+00  -6.677169E-12
    2   64   0.000000E+00  -1.007224E-01
    2   65   0.000000E+00   9.914881E-02
    2   66   0.000000E+00   6.754857E-02
    2   67   0.000000E+00  -3.852610E-12
    2   68   0.000000E+00  -9.971740E-13
    2   69   0.000000E+00  -2.038833E-12
    2   70   0.000000E+00   3.444090E-12
    2   71   0.000000E+00   1.105498E-11
    2   72   0.000000E+00  -4.619546E-13
    2   73   0.000000E+00   3.938605E-02
    2   74   0.000000E+00   4.648640E-02
    2   75   0.000000E+00  -1.057295E-02
    2   76   0.000000E+00  -8.754842E-10
    2   77   0.000000E+00  -5.074974E-08
    2   78   0.000000E+00  -4.350337E-09
    2   79   0.000000E+00   5.523532E-08
    2   80   0.000000E+00  -2.397311E-09
    2   81   0.000000E+00  -4.949162E-02
    2   82   0.000000E+00  -3.127278E-02
    2   83   0.000000E+00  -8.505422E-03
    2   84   0.000000E+00   2.774544E-02
    2   85   0.000000E+00   7.120779E-03
    2   86   0.000000E+00  -3.155217E-02
    2   87   0.000000E+00   4.831140E-11
    2   88   0.000000E+00   6.417584E-11
    2   89   0.000000E+00  -3.803391E-11
    2   90   0.000000E+00  -2.778442E-11
    2   91   0.000000E+00   6.656429E-11
    2   92   0.000000E+00   4.732012E-02
    2   93   0.000000E+00   6.690923E-03
    2   94   0.000000E+00   6.293785E-02
    2   95   0.000000E+00   1.243565E-10
    2   96   0.000000E+00  -9.982166E-08
    2   97   0.000000E+00  -2.639150E-08
    2   98   0.000000E+00   8.426772E-09
    2   99   0.000000E+00  -3.599753E-09
    2  100   0.000000E+00  -1.483753E-01
    2  101   0.000000E+00   3.988610E-02
    2  102   0.000000E+00  -8.497654E-02
    2  103   0.000000E+00   6.245916E-12
    2  104   0.000000E+00   1.597875E-12
    2  105   0.000000E+00   8.033768E-12
    2  106   0.000000E+00  -3.371192E-12
    2  107   0.000000E+00   7.726630E-12
    2  108   0.000000E+00  -6.405243E-09
    2  109   0.000000E+00  -3.087817E-08
    2  110   0.000000E+00   8.535200E-10
    2  111   0.000000E+00  -1.181569E-08
    2  112   0.000000E+00  -4.359179E-01
    2  113   0.000000E+00   1.481221E-01
    2  114   0.000000E+00   8.724591E-03
    3    1   0.000000E+00   0.000000E+00
    3    2   0.000000E+00   0.000000E+00
    3    3   0.000000E+00   0.000000E+00
    3    4   0.000000E+00   0.000000E+00
    3    5   0.000000E+00   0.000000E+00
    3    6   0.000000E+00   0.000000E+00
    3    7   0.000000E+00   0.000000E+00
    3    8   0.000000E+00   0.000000E+00
    3    9   0.000000E+00   0.000000E+00
    3   10   0.000000E+00   0.000000E+00
    3   11   0.000000E+00   0.000000E+00
    3   12   0.000000E+00   0.000000E+00
    3   13   0.000000E+00   0.000000E+00
    3   14   0.000000E+00   0.000000E+00
    3   15   0.000000E+00   0.000000E+00
    3   16   0.000000E+00   0.000000E+00
    3   17   0.000000E+00   0.000000E+00
    3   18   0.000000E+00   0.000000E+00
    3   19   0.000000E+00   0.000000E+00
    3   20   0.000000E+00   0.000000E+00
    3   21   0.000000E+00   0.000000E+00
    3   22   0.000000E+00   0.000000E+00
    3   23   0.000000E+00   0.000000E+00
    3   24   0.000000E+00   0.000000E+00
    3   25   0.000000E+00   0.000000E+00
    3   26   0.000000E+00   0.000000E+00
    3   27   0.000000E+00   0.000000E+00
    3   28   0.000000E+00   0.000000E+00
    3   29   0.000000E+00   0.000000E+00
    3   30   0.000000E+00   0.000000E+00
    3   31   0.000000E+00   0.000000E+00
    3   32   0.000000E+00   0.000000E+00
    3   33   0.000000E+00   0.000000E+00
    3   34   0.000000E+00   0.000000E+00
    3   35   0.000000E+00   0.000000E+00
    3   36   0.000000E+00   0.000000E+00
    3   37   0.000000E+00   0.000000E+00
    3   38   0.000000E+00   0.000000E+00
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  111   97   0.000000E+00   0.000000E+00
  111   98   0.000000E+00   0.000000E+00
  111   99   0.000000E+00   0.000000E+00
  111  100   0.000000E+00   0.000000E+00
  111  101   0.000000E+00   0.000000E+00
  111  102   0.000000E+00   0.000000E+00
  111  103   0.000000E+00   0.000000E+00
  111  104   0.000000E+00   0.000000E+00
  111  105   0.000000E+00   0.000000E+00
  111  106   0.000000E+00   0.000000E+00
  111  107   0.000000E+00   0.000000E+00
  111  108   0.000000E+00   0.000000E+00
  111  109   0.000000E+00   0.000000E+00
  111  110   0.000000E+00   0.000000E+00
  111  111   0.000000E+00   0.000000E+00
  111  112   0.000000E+00   0.000000E+00
  111  113   0.000000E+00   0.000000E+00
  111  114   0.000000E+00   0.000000E+00
  112    1   0.000000E+00  -6.177304E-02
  112    2   0.000000E+00   4.359179E-01
  112    3   0.000000E+00   7.725247E-02
  112    4   0.000000E+00  -3.198711E-02
  112    5   0.000000E+00  -5.724394E-02
  112    6   0.000000E+00   1.596766E-11
  112    7   0.000000E+00  -2.545317E-13
  112    8   0.000000E+00   1.542682E-12
  112    9   0.000000E+00   3.576847E-11
  112   10   0.000000E+00  -3.100834E-11
  112   11   0.000000E+00   6.012360E-02
  112   12   0.000000E+00   2.071579E-01
  112   13   0.000000E+00  -2.724641E-02
  112   14   0.000000E+00   2.535258E-02
  112   15   0.000000E+00   3.293271E-02
  112   16   0.000000E+00  -8.866324E-11
  112   17   0.000000E+00   4.804931E-11
  112   18   0.000000E+00   8.276165E-11
  112   19   0.000000E+00  -1.182563E-10
  112   20   0.000000E+00  -7.813348E-11
  112   21   0.000000E+00   6.258498E-12
  112   22   0.000000E+00   1.071838E-11
  112   23   0.000000E+00  -6.131190E-13
  112   24   0.000000E+00  -3.295842E-11
  112   25   0.000000E+00   1.394488E-11
  112   26   0.000000E+00   1.520160E-11
  112   27   0.000000E+00  -7.489145E-12
  112   28   0.000000E+00   3.300944E-11
  112   29   0.000000E+00  -1.474464E-11
  112   30   0.000000E+00  -1.729067E-01
  112   31   0.000000E+00   1.737634E-02
  112   32   0.000000E+00   2.597928E-02
  112   33   0.000000E+00  -6.469251E-03
  112   34   0.000000E+00  -3.156863E-02
  112   35   0.000000E+00   4.369942E-12
  112   36   0.000000E+00  -3.026708E-11
  112   37   0.000000E+00  -2.252689E-11
  112   38   0.000000E+00   9.040189E-12
  112   39   0.000000E+00   1.576009E-11
  112   40   0.000000E+00   1.979916E-11
  112   41   0.000000E+00  -1.919695E-11
  112   42   0.000000E+00  -6.812646E-12
  112   43   0.000000E+00  -3.505365E-11
  112   44   0.000000E+00   1.880944E-11
  112   45   0.000000E+00   4.879706E-12
  112   46   0.000000E+00   1.583434E-02
  112   47   0.000000E+00  -9.610772E-01
  112   48   0.000000E+00  -1.742450E-01
  112   49   0.000000E+00   1.224010E-01
  112   50   0.000000E+00   3.509796E-02
  112   51   0.000000E+00  -1.069159E-11
  112   52   0.000000E+00  -1.300007E-11
  112   53   0.000000E+00  -1.972784E-11
  112   54   0.000000E+00   2.442520E-11
  112   55   0.000000E+00  -1.580320E-26
  112   56   0.000000E+00  -2.235456E-11
  112   57   0.000000E+00  -2.294475E-12
  112   58   0.000000E+00   0.000000E+00
  112   59   0.000000E+00   0.000000E+00
  112   60   0.000000E+00   0.000000E+00
  112   61   0.000000E+00   0.000000E+00
  112   62   0.000000E+00   0.000000E+00
  112   63   0.000000E+00   0.000000E+00
  112   64   0.000000E+00   0.000000E+00
  112   65   0.000000E+00   0.000000E+00
  112   66   0.000000E+00   0.000000E+00
  112   67   0.000000E+00   0.000000E+00
  112   68   0.000000E+00   0.000000E+00
  112   69   0.000000E+00   0.000000E+00
  112   70   0.000000E+00   0.000000E+00
  112   71   0.000000E+00   0.000000E+00
  112   72   0.000000E+00   0.000000E+00
  112   73   0.000000E+00   0.000000E+00
  112   74   0.000000E+00   0.000000E+00
  112   75   0.000000E+00   0.000000E+00
  112   76   0.000000E+00   0.000000E+00
  112   77   0.000000E+00   0.000000E+00
  112   78   0.000000E+00   0.000000E+00
  112   79   0.000000E+00   0.000000E+00
  112   80   0.000000E+00   0.000000E+00
  112   81   0.000000E+00   0.000000E+00
  112   82   0.000000E+00   0.000000E+00
  112   83   0.000000E+00   0.000000E+00
  112   84   0.000000E+00   0.000000E+00
  112   85   0.000000E+00   0.000000E+00
  112   86   0.000000E+00   0.000000E+00
  112   87   0.000000E+00   0.000000E+00
  112   88   0.000000E+00   0.000000E+00
  112   89   0.000000E+00   0.000000E+00
  112   90   0.000000E+00   0.000000E+00
  112   91   0.000000E+00   0.000000E+00
  112   92   0.000000E+00   0.000000E+00
  112   93   0.000000E+00   0.000000E+00
  112   94   0.000000E+00   0.000000E+00
  112   95   0.000000E+00   0.000000E+00
  112   96   0.000000E+00   0.000000E+00
  112   97   0.000000E+00   0.000000E+00
  112   98   0.000000E+00   0.000000E+00
  112   99   0.000000E+00   0.000000E+00
  112  100   0.000000E+00   0.000000E+00
  112  101   0.000000E+00   0.000000E+00
  112  102   0.000000E+00   0.000000E+00
  112  103   0.000000E+00   0.000000E+00
  112  104   0.000000E+00   0.000000E+00
  112  105   0.000000E+00   0.000000E+00
  112  106   0.000000E+00   0.000000E+00
  112  107   0.000000E+00   0.000000E+00
  112  108   0.000000E+00   0.000000E+00
  112  109   0.000000E+00   0.000000E+00
  112  110   0.000000E+00   0.000000E+00
  112  111   0.000000E+00   0.000000E+00
  112  112   0.000000E+00   0.000000E+00
  112  113   0.000000E+00   0.000000E+00
  112  114   0.000000E+00   0.000000E+00
  113    1   0.000000E+00  -4.088211E-01
  113    2   0.000000E+00  -1.481221E-01
  113    3   0.000000E+00  -3.733086E-02
  113    4   0.000000E+00  -3.094460E-02
  113    5   0.000000E+00  -9.121486E-02
  113    6   0.000000E+00   4.939983E-11
  113    7   0.000000E+00  -2.023304E-12
  113    8   0.000000E+00  -1.336687E-12
  113    9   0.000000E+00   1.536071E-11
  113   10   0.000000E+00   2.254979E-10
  113   11   0.000000E+00   1.880406E-01
  113   12   0.000000E+00  -1.001304E-01
  113   13   0.000000E+00  -1.155645E-02
  113   14   0.000000E+00   4.509986E-02
  113   15   0.000000E+00  -1.997857E-02
  113   16   0.000000E+00  -9.875374E-12
  113   17   0.000000E+00   1.076000E-11
  113   18   0.000000E+00   3.856455E-12
  113   19   0.000000E+00   5.060445E-10
  113   20   0.000000E+00  -8.123377E-11
  113   21   0.000000E+00  -8.873958E-12
  113   22   0.000000E+00   1.243039E-11
  113   23   0.000000E+00  -1.985195E-12
  113   24   0.000000E+00  -6.813247E-11
  113   25   0.000000E+00   1.752693E-12
  113   26   0.000000E+00   1.134641E-11
  113   27   0.000000E+00   6.609096E-12
  113   28   0.000000E+00  -2.755117E-11
  113   29   0.000000E+00   2.176358E-12
  113   30   0.000000E+00   1.827352E-02
  113   31   0.000000E+00  -1.706526E-01
  113   32   0.000000E+00   3.578441E-02
  113   33   0.000000E+00  -1.638652E-02
  113   34   0.000000E+00   1.521876E-02
  113   35   0.000000E+00  -3.416895E-11
  113   36   0.000000E+00   1.037861E-11
  113   37   0.000000E+00  -1.649919E-11
  113   38   0.000000E+00  -1.497408E-10
  113   39   0.000000E+00  -2.732891E-11
  113   40   0.000000E+00   7.085226E-12
  113   41   0.000000E+00   1.389917E-12
  113   42   0.000000E+00  -2.934394E-12
  113   43   0.000000E+00  -4.099775E-11
  113   44   0.000000E+00  -5.055815E-12
  113   45   0.000000E+00  -1.020758E-11
  113   46   0.000000E+00   9.257474E-01
  113   47   0.000000E+00   2.102322E-01
  113   48   0.000000E+00   6.473318E-02
  113   49   0.000000E+00   2.090982E-01
  113   50   0.000000E+00   2.218556E-02
  113   51   0.000000E+00   7.218950E-12
  113   52   0.000000E+00  -2.224799E-11
  113   53   0.000000E+00   1.689216E-11
  113   54   0.000000E+00  -1.271520E-11
  113   55   0.000000E+00   2.235456E-11
  113   56   0.000000E+00  -3.836619E-27
  113   57   0.000000E+00  -7.279747E-13
  113   58   0.000000E+00   0.000000E+00
  113   59   0.000000E+00   0.000000E+00
  113   60   0.000000E+00   0.000000E+00
  113   61   0.000000E+00   0.000000E+00
  113   62   0.000000E+00   0.000000E+00
  113   63   0.000000E+00   0.000000E+00
  113   64   0.000000E+00   0.000000E+00
  113   65   0.000000E+00   0.000000E+00
  113   66   0.000000E+00   0.000000E+00
  113   67   0.000000E+00   0.000000E+00
  113   68   0.000000E+00   0.000000E+00
  113   69   0.000000E+00   0.000000E+00
  113   70   0.000000E+00   0.000000E+00
  113   71   0.000000E+00   0.000000E+00
  113   72   0.000000E+00   0.000000E+00
  113   73   0.000000E+00   0.000000E+00
  113   74   0.000000E+00   0.000000E+00
  113   75   0.000000E+00   0.000000E+00
  113   76   0.000000E+00   0.000000E+00
  113   77   0.000000E+00   0.000000E+00
  113   78   0.000000E+00   0.000000E+00
  113   79   0.000000E+00   0.000000E+00
  113   80   0.000000E+00   0.000000E+00
  113   81   0.000000E+00   0.000000E+00
  113   82   0.000000E+00   0.000000E+00
  113   83   0.000000E+00   0.000000E+00
  113   84   0.000000E+00   0.000000E+00
  113   85   0.000000E+00   0.000000E+00
  113   86   0.000000E+00   0.000000E+00
  113   87   0.000000E+00   0.000000E+00
  113   88   0.000000E+00   0.000000E+00
  113   89   0.000000E+00   0.000000E+00
  113   90   0.000000E+00   0.000000E+00
  113   91   0.000000E+00   0.000000E+00
  113   92   0.000000E+00   0.000000E+00
  113   93   0.000000E+00   0.000000E+00
  113   94   0.000000E+00   0.000000E+00
  113   95   0.000000E+00   0.000000E+00
  113   96   0.000000E+00   0.000000E+00
  113   97   0.000000E+00   0.000000E+00
  113   98   0.000000E+00   0.000000E+00
  113   99   0.000000E+00   0.000000E+00
  113  100   0.000000E+00   0.000000E+00
  113  101   0.000000E+00   0.000000E+00
  113  102   0.000000E+00   0.000000E+00
  113  103   0.000000E+00   0.000000E+00
  113  104   0.000000E+00   0.000000E+00
  113  105   0.000000E+00   0.000000E+00
  113  106   0.000000E+00   0.000000E+00
  113  107   0.000000E+00   0.000000E+00
  113  108   0.000000E+00   0.000000E+00
  113  109   0.000000E+00   0.000000E+00
  113  110   0.000000E+00   0.000000E+00
  113  111   0.000000E+00   0.000000E+00
  113  112   0.000000E+00   0.000000E+00
  113  113   0.000000E+00   0.000000E+00
  113  114   0.000000E+00   0.000000E+00
  114    1   0.000000E+00   3.482330E-01
  114    2   0.000000E+00  -8.724591E-03
  114    3   0.000000E+00  -6.307169E-02
  114    4   0.000000E+00  -7.953673E-02
  114    5   0.000000E+00  -7.810079E-02
  114    6   0.000000E+00  -5.099588E-11
  114    7   0.000000E+00  -1.538929E-12
  114    8   0.000000E+00  -2.060261E-12
  114    9   0.000000E+00   7.584601E-12
  114   10   0.000000E+00  -1.480392E-10
  114   11   0.000000E+00  -1.695062E-01
  114   12   0.000000E+00   1.986323E-02
  114   13   0.000000E+00  -3.043581E-02
  114   14   0.000000E+00   3.851830E-02
  114   15   0.000000E+00  -3.918547E-02
  114   16   0.000000E+00  -2.189343E-11
  114   17   0.000000E+00   2.451718E-12
  114   18   0.000000E+00   2.429431E-11
  114   19   0.000000E+00  -3.508970E-10
  114   20   0.000000E+00   7.790260E-11
  114   21   0.000000E+00   8.541793E-12
  114   22   0.000000E+00  -1.319195E-11
  114   23   0.000000E+00   1.207947E-11
  114   24   0.000000E+00   6.050712E-11
  114   25   0.000000E+00  -5.799245E-12
  114   26   0.000000E+00  -1.373347E-11
  114   27   0.000000E+00   2.550310E-11
  114   28   0.000000E+00  -1.466142E-11
  114   29   0.000000E+00  -8.116672E-12
  114   30   0.000000E+00   3.614030E-02
  114   31   0.000000E+00   1.326573E-01
  114   32   0.000000E+00   4.550009E-02
  114   33   0.000000E+00   1.712216E-03
  114   34   0.000000E+00   2.576852E-02
  114   35   0.000000E+00   1.142965E-11
  114   36   0.000000E+00   1.285383E-11
  114   37   0.000000E+00   7.024293E-13
  114   38   0.000000E+00   9.217010E-11
  114   39   0.000000E+00   2.374739E-11
  114   40   0.000000E+00  -2.776685E-12
  114   41   0.000000E+00  -1.902647E-12
  114   42   0.000000E+00  -1.194501E-12
  114   43   0.000000E+00   2.387843E-11
  114   44   0.000000E+00   3.778977E-12
  114   45   0.000000E+00   7.841491E-12
  114   46   0.000000E+00  -7.520383E-01
  114   47   0.000000E+00   1.131558E-01
  114   48   0.000000E+00   1.172382E-01
  114   49   0.000000E+00   2.088631E-01
  114   50   0.000000E+00   1.305324E-01
  114   51   0.000000E+00  -9.574099E-13
  114   52   0.000000E+00   1.138054E-11
  114   53   0.000000E+00   3.413415E-12
  114   54   0.000000E+00   4.426293E-12
  114   55   0.000000E+00   2.294475E-12
  114   56   0.000000E+00   7.279747E-13
  114   57   0.000000E+00   5.439905E-27
  114   58   0.000000E+00   0.000000E+00
  114   59   0.000000E+00   0.000000E+00
  114   60   0.000000E+00   0.000000E+00
  114   61   0.000000E+00   0.000000E+00
  114   62   0.000000E+00   0.000000E+00
  114   63   0.000000E+00   0.000000E+00
  114   64   0.000000E+00   0.000000E+00
  114   65   0.000000E+00   0.000000E+00
  114   66   0.000000E+00   0.000000E+00
  114   67   0.000000E+00   0.000000E+00
  114   68   0.000000E+00   0.000000E+00
  114   69   0.000000E+00   0.000000E+00
  114   70   0.000000E+00   0.000000E+00
  114   71   0.000000E+00   0.000000E+00
  114   72   0.000000E+00   0.000000E+00
  114   73   0.000000E+00   0.000000E+00
  114   74   0.000000E+00   0.000000E+00
  114   75   0.000000E+00   0.000000E+00
  114   76   0.000000E+00   0.000000E+00
  114   77   0.000000E+00   0.000000E+00
  114   78   0.000000E+00   0.000000E+00
  114   79   0.000000E+00   0.000000E+00
  114   80   0.000000E+00   0.000000E+00
  114   81   0.000000E+00   0.000000E+00
  114   82   0.000000E+00   0.000000E+00
  114   83   0.000000E+00   0.000000E+00
  114   84   0.000000E+00   0.000000E+00
  114   85   0.000000E+00   0.000000E+00
  114   86   0.000000E+00   0.000000E+00
  114   87   0.000000E+00   0.000000E+00
  114   88   0.000000E+00   0.000000E+00
  114   89   0.000000E+00   0.000000E+00
  114   90   0.000000E+00   0.000000E+00
  114   91   0.000000E+00   0.000000E+00
  114   92   0.000000E+00   0.000000E+00
  114   93   0.000000E+00   0.000000E+00
  114   94   0.000000E+00   0.000000E+00
  114   95   0.000000E+00   0.000000E+00
  114   96   0.000000E+00   0.000000E+00
  114   97   0.000000E+00   0.000000E+00
  114   98   0.000000E+00   0.000000E+00
  114   99   0.000000E+00   0.000000E+00
  114  100   0.000000E+00   0.000000E+00
  114  101   0.000000E+00   0.000000E+00
  114  102   0.000000E+00   0.000000E+00
  114  103   0.000000E+00   0.000000E+00
  114  104   0.000000E+00   0.000000E+00
  114  105   0.000000E+00   0.000000E+00
  114  106   0.000000E+00   0.000000E+00
  114  107   0.000000E+00   0.000000E+00
  114  108   0.000000E+00   0.000000E+00
  114  109   0.000000E+00   0.000000E+00
  114  110   0.000000E+00   0.000000E+00
  114  111   0.000000E+00   0.000000E+00
  114  112   0.000000E+00   0.000000E+00
  114  113   0.000000E+00   0.000000E+00
  114  114   0.000000E+00   0.000000E+00
End of property elements printout.
 

Property elements of the "ZDIPLEN " operator in Kramers paired molecular spinor basis:

Printout of all property elements
    1    1   4.058187E-12   0.000000E+00
    1    2  -9.152849E-13   0.000000E+00
    1    3  -5.776443E-12   0.000000E+00
    1    4   3.094094E-12   0.000000E+00
    1    5  -1.202391E-12   0.000000E+00
    1    6  -1.336190E-11   0.000000E+00
    1    7   6.179085E-02   0.000000E+00
    1    8  -1.288652E-02   0.000000E+00
    1    9  -1.229923E-01   0.000000E+00
    1   10  -5.834074E-12   0.000000E+00
    1   11  -2.381530E-11   0.000000E+00
    1   12  -2.129457E-12   0.000000E+00
    1   13   1.736816E-11   0.000000E+00
    1   14   2.422501E-12   0.000000E+00
    1   15  -2.044759E-11   0.000000E+00
    1   16  -2.416243E-02   0.000000E+00
    1   17  -2.264060E-02   0.000000E+00
    1   18   4.361502E-02   0.000000E+00
    1   19  -8.893894E-10   0.000000E+00
    1   20  -5.465395E-08   0.000000E+00
    1   21  -3.486292E-08   0.000000E+00
    1   22   2.836148E-08   0.000000E+00
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  113    8   0.000000E+00   0.000000E+00
  113    9   0.000000E+00   0.000000E+00
  113   10   0.000000E+00   0.000000E+00
  113   11   0.000000E+00   0.000000E+00
  113   12   0.000000E+00   0.000000E+00
  113   13   0.000000E+00   0.000000E+00
  113   14   0.000000E+00   0.000000E+00
  113   15   0.000000E+00   0.000000E+00
  113   16   0.000000E+00   0.000000E+00
  113   17   0.000000E+00   0.000000E+00
  113   18   0.000000E+00   0.000000E+00
  113   19   0.000000E+00   0.000000E+00
  113   20   0.000000E+00   0.000000E+00
  113   21   0.000000E+00   0.000000E+00
  113   22   0.000000E+00   0.000000E+00
  113   23   0.000000E+00   0.000000E+00
  113   24   0.000000E+00   0.000000E+00
  113   25   0.000000E+00   0.000000E+00
  113   26   0.000000E+00   0.000000E+00
  113   27   0.000000E+00   0.000000E+00
  113   28   0.000000E+00   0.000000E+00
  113   29   0.000000E+00   0.000000E+00
  113   30   0.000000E+00   0.000000E+00
  113   31   0.000000E+00   0.000000E+00
  113   32   0.000000E+00   0.000000E+00
  113   33   0.000000E+00   0.000000E+00
  113   34   0.000000E+00   0.000000E+00
  113   35   0.000000E+00   0.000000E+00
  113   36   0.000000E+00   0.000000E+00
  113   37   0.000000E+00   0.000000E+00
  113   38   0.000000E+00   0.000000E+00
  113   39   0.000000E+00   0.000000E+00
  113   40   0.000000E+00   0.000000E+00
  113   41   0.000000E+00   0.000000E+00
  113   42   0.000000E+00   0.000000E+00
  113   43   0.000000E+00   0.000000E+00
  113   44   0.000000E+00   0.000000E+00
  113   45   0.000000E+00   0.000000E+00
  113   46   0.000000E+00   0.000000E+00
  113   47   0.000000E+00   0.000000E+00
  113   48   0.000000E+00   0.000000E+00
  113   49   0.000000E+00   0.000000E+00
  113   50   0.000000E+00   0.000000E+00
  113   51   0.000000E+00   0.000000E+00
  113   52   0.000000E+00   0.000000E+00
  113   53   0.000000E+00   0.000000E+00
  113   54   0.000000E+00   0.000000E+00
  113   55   0.000000E+00   0.000000E+00
  113   56   0.000000E+00   0.000000E+00
  113   57   0.000000E+00   0.000000E+00
  113   58   7.504831E-02   0.000000E+00
  113   59   4.823688E-01   0.000000E+00
  113   60   3.488722E-02   0.000000E+00
  113   61  -6.547424E-02   0.000000E+00
  113   62   3.162494E-02   0.000000E+00
  113   63   2.259210E-11   0.000000E+00
  113   64  -5.507392E-12   0.000000E+00
  113   65   1.233813E-11   0.000000E+00
  113   66  -2.306320E-12   0.000000E+00
  113   67   1.813315E-10   0.000000E+00
  113   68  -3.024490E-03   0.000000E+00
  113   69   2.391548E-01   0.000000E+00
  113   70  -3.483301E-02   0.000000E+00
  113   71  -1.758215E-02   0.000000E+00
  113   72   6.474556E-03   0.000000E+00
  113   73  -3.210958E-11   0.000000E+00
  113   74  -6.906014E-12   0.000000E+00
  113   75  -6.649543E-13   0.000000E+00
  113   76   5.180237E-10   0.000000E+00
  113   77  -3.815749E-11   0.000000E+00
  113   78  -8.312748E-12   0.000000E+00
  113   79   1.059858E-11   0.000000E+00
  113   80   7.018092E-12   0.000000E+00
  113   81  -7.879061E-12   0.000000E+00
  113   82   3.461444E-13   0.000000E+00
  113   83   1.089076E-11   0.000000E+00
  113   84   3.974362E-11   0.000000E+00
  113   85   5.791777E-11   0.000000E+00
  113   86  -5.888170E-11   0.000000E+00
  113   87  -1.778258E-01   0.000000E+00
  113   88   7.419515E-02   0.000000E+00
  113   89   8.943599E-03   0.000000E+00
  113   90   2.835085E-02   0.000000E+00
  113   91  -1.419659E-02   0.000000E+00
  113   92   2.158761E-11   0.000000E+00
  113   93   1.487841E-11   0.000000E+00
  113   94   3.617233E-11   0.000000E+00
  113   95  -1.708603E-10   0.000000E+00
  113   96   1.038839E-11   0.000000E+00
  113   97   9.248102E-12   0.000000E+00
  113   98   6.701959E-12   0.000000E+00
  113   99   1.071478E-11   0.000000E+00
  113  100  -1.248011E-11   0.000000E+00
  113  101   1.199872E-11   0.000000E+00
  113  102  -2.126514E-11   0.000000E+00
  113  103  -2.931433E-01   0.000000E+00
  113  104  -1.024674E+00   0.000000E+00
  113  105  -7.518496E-02   0.000000E+00
  113  106  -3.944379E-02   0.000000E+00
  113  107   1.493114E-01   0.000000E+00
  113  108  -2.144739E-11   0.000000E+00
  113  109   4.930365E-12   0.000000E+00
  113  110  -2.905031E-12   0.000000E+00
  113  111   3.792026E-11   0.000000E+00
  113  112   5.919179E-13   0.000000E+00
  113  113  -2.758176E-11   0.000000E+00
  113  114  -9.748083E-12   0.000000E+00
  114    1   0.000000E+00   0.000000E+00
  114    2   0.000000E+00   0.000000E+00
  114    3   0.000000E+00   0.000000E+00
  114    4   0.000000E+00   0.000000E+00
  114    5   0.000000E+00   0.000000E+00
  114    6   0.000000E+00   0.000000E+00
  114    7   0.000000E+00   0.000000E+00
  114    8   0.000000E+00   0.000000E+00
  114    9   0.000000E+00   0.000000E+00
  114   10   0.000000E+00   0.000000E+00
  114   11   0.000000E+00   0.000000E+00
  114   12   0.000000E+00   0.000000E+00
  114   13   0.000000E+00   0.000000E+00
  114   14   0.000000E+00   0.000000E+00
  114   15   0.000000E+00   0.000000E+00
  114   16   0.000000E+00   0.000000E+00
  114   17   0.000000E+00   0.000000E+00
  114   18   0.000000E+00   0.000000E+00
  114   19   0.000000E+00   0.000000E+00
  114   20   0.000000E+00   0.000000E+00
  114   21   0.000000E+00   0.000000E+00
  114   22   0.000000E+00   0.000000E+00
  114   23   0.000000E+00   0.000000E+00
  114   24   0.000000E+00   0.000000E+00
  114   25   0.000000E+00   0.000000E+00
  114   26   0.000000E+00   0.000000E+00
  114   27   0.000000E+00   0.000000E+00
  114   28   0.000000E+00   0.000000E+00
  114   29   0.000000E+00   0.000000E+00
  114   30   0.000000E+00   0.000000E+00
  114   31   0.000000E+00   0.000000E+00
  114   32   0.000000E+00   0.000000E+00
  114   33   0.000000E+00   0.000000E+00
  114   34   0.000000E+00   0.000000E+00
  114   35   0.000000E+00   0.000000E+00
  114   36   0.000000E+00   0.000000E+00
  114   37   0.000000E+00   0.000000E+00
  114   38   0.000000E+00   0.000000E+00
  114   39   0.000000E+00   0.000000E+00
  114   40   0.000000E+00   0.000000E+00
  114   41   0.000000E+00   0.000000E+00
  114   42   0.000000E+00   0.000000E+00
  114   43   0.000000E+00   0.000000E+00
  114   44   0.000000E+00   0.000000E+00
  114   45   0.000000E+00   0.000000E+00
  114   46   0.000000E+00   0.000000E+00
  114   47   0.000000E+00   0.000000E+00
  114   48   0.000000E+00   0.000000E+00
  114   49   0.000000E+00   0.000000E+00
  114   50   0.000000E+00   0.000000E+00
  114   51   0.000000E+00   0.000000E+00
  114   52   0.000000E+00   0.000000E+00
  114   53   0.000000E+00   0.000000E+00
  114   54   0.000000E+00   0.000000E+00
  114   55   0.000000E+00   0.000000E+00
  114   56   0.000000E+00   0.000000E+00
  114   57   0.000000E+00   0.000000E+00
  114   58  -1.483890E-01   0.000000E+00
  114   59   2.521705E-01   0.000000E+00
  114   60  -1.058371E-01   0.000000E+00
  114   61   9.034176E-02   0.000000E+00
  114   62   8.063271E-03   0.000000E+00
  114   63   9.774587E-12   0.000000E+00
  114   64   2.428682E-12   0.000000E+00
  114   65   8.762416E-12   0.000000E+00
  114   66   7.366454E-12   0.000000E+00
  114   67   8.875176E-11   0.000000E+00
  114   68   8.942087E-02   0.000000E+00
  114   69   1.120423E-01   0.000000E+00
  114   70   5.742067E-02   0.000000E+00
  114   71   5.236739E-04   0.000000E+00
  114   72  -3.708772E-02   0.000000E+00
  114   73  -8.120241E-12   0.000000E+00
  114   74   1.020687E-11   0.000000E+00
  114   75  -3.964324E-12   0.000000E+00
  114   76   2.085501E-10   0.000000E+00
  114   77  -1.473475E-11   0.000000E+00
  114   78  -5.796130E-12   0.000000E+00
  114   79  -3.376561E-12   0.000000E+00
  114   80  -6.506373E-12   0.000000E+00
  114   81  -9.934873E-12   0.000000E+00
  114   82  -1.781982E-11   0.000000E+00
  114   83  -4.660935E-13   0.000000E+00
  114   84   2.085667E-11   0.000000E+00
  114   85   3.765363E-11   0.000000E+00
  114   86  -2.468008E-11   0.000000E+00
  114   87  -1.106330E-01   0.000000E+00
  114   88  -3.312896E-02   0.000000E+00
  114   89  -2.770940E-02   0.000000E+00
  114   90  -2.467894E-02   0.000000E+00
  114   91   4.318549E-02   0.000000E+00
  114   92  -5.940795E-12   0.000000E+00
  114   93   5.857825E-13   0.000000E+00
  114   94  -2.431120E-11   0.000000E+00
  114   95  -6.117688E-11   0.000000E+00
  114   96  -2.759125E-12   0.000000E+00
  114   97  -1.038723E-11   0.000000E+00
  114   98  -3.982953E-12   0.000000E+00
  114   99  -6.899271E-12   0.000000E+00
  114  100   1.156190E-11   0.000000E+00
  114  101   9.768151E-12   0.000000E+00
  114  102  -7.052491E-14   0.000000E+00
  114  103   2.532104E-01   0.000000E+00
  114  104  -5.864573E-01   0.000000E+00
  114  105   2.331459E-01   0.000000E+00
  114  106  -4.414243E-02   0.000000E+00
  114  107  -1.783808E-01   0.000000E+00
  114  108   3.901892E-13   0.000000E+00
  114  109   1.852688E-12   0.000000E+00
  114  110  -7.824799E-12   0.000000E+00
  114  111   8.975996E-12   0.000000E+00
  114  112  -1.687627E-12   0.000000E+00
  114  113  -9.748083E-12   0.000000E+00
  114  114  -1.033938E-11   0.000000E+00
End of property elements printout.
 

Property elements of the "Heff_EDM" operator in Kramers paired molecular spinor basis:

Printout of all property elements
    1    1   0.000000E+00   8.268347E-12
    1    2   0.000000E+00  -2.388592E-12
    1    3   0.000000E+00   4.414291E-12
    1    4   0.000000E+00   3.518089E-12
    1    5   0.000000E+00   2.626278E-13
    1    6   0.000000E+00   7.860217E-12
    1    7   0.000000E+00   1.591456E-10
    1    8   0.000000E+00   6.719878E-02
    1    9   0.000000E+00  -4.164660E-01
    1   10   0.000000E+00   6.364762E-12
    1   11   0.000000E+00   1.019034E-11
    1   12   0.000000E+00  -3.314942E-15
    1   13   0.000000E+00  -3.684463E-11
    1   14   0.000000E+00   3.705924E-13
    1   15   0.000000E+00  -1.992343E-11
    1   16   0.000000E+00  -2.384497E-10
    1   17   0.000000E+00  -5.101390E-02
    1   18   0.000000E+00   2.342345E-01
    1   19   0.000000E+00   1.760906E-11
    1   20   0.000000E+00   1.263017E-11
    1   21   0.000000E+00  -3.714931E-10
    1   22   0.000000E+00   1.609075E-10
    1   23   0.000000E+00   8.649976E-12
    1   24   0.000000E+00   1.707829E-11
    1   25   0.000000E+00   1.808076E-11
    1   26   0.000000E+00   5.938220E-10
    1   27   0.000000E+00  -7.337126E-10
    1   28   0.000000E+00   1.342472E-01
    1   29   0.000000E+00   1.041991E-01
    1   30   0.000000E+00   3.011487E-11
    1   31   0.000000E+00   4.990424E-12
    1   32   0.000000E+00  -3.743263E-11
    1   33   0.000000E+00   8.572799E-12
    1   34   0.000000E+00  -1.367319E-11
    1   35   0.000000E+00  -2.027729E-10
    1   36   0.000000E+00   3.031364E-01
    1   37   0.000000E+00  -1.833574E-01
    1   38   0.000000E+00  -8.504800E-11
    1   39   0.000000E+00   1.810261E-11
    1   40   0.000000E+00   3.228568E-11
    1   41   0.000000E+00   3.759278E-11
    1   42   0.000000E+00   2.582568E-11
    1   43   0.000000E+00  -1.690126E-11
    1   44   0.000000E+00  -2.238177E-12
    1   45   0.000000E+00   1.990702E-12
    1   46   0.000000E+00   7.118045E-12
    1   47   0.000000E+00   1.411707E-12
    1   48   0.000000E+00   7.041621E-12
    1   49   0.000000E+00  -9.896546E-12
    1   50   0.000000E+00   5.948236E-12
    1   51   0.000000E+00  -5.303346E-12
    1   52   0.000000E+00   2.502044E-13
    1   53   0.000000E+00   3.459162E-11
    1   54   0.000000E+00   4.612663E-11
    1   55   0.000000E+00  -4.690402E-12
    1   56   0.000000E+00  -2.838618E-11
    1   57   0.000000E+00   6.622048E-11
    1   58   0.000000E+00   0.000000E+00
    1   59   0.000000E+00   0.000000E+00
    1   60   0.000000E+00   0.000000E+00
    1   61   0.000000E+00   0.000000E+00
    1   62   0.000000E+00   0.000000E+00
    1   63   0.000000E+00   0.000000E+00
    1   64   0.000000E+00   0.000000E+00
    1   65   0.000000E+00   0.000000E+00
    1   66   0.000000E+00   0.000000E+00
    1   67   0.000000E+00   0.000000E+00
    1   68   0.000000E+00   0.000000E+00
    1   69   0.000000E+00   0.000000E+00
    1   70   0.000000E+00   0.000000E+00
    1   71   0.000000E+00   0.000000E+00
    1   72   0.000000E+00   0.000000E+00
    1   73   0.000000E+00   0.000000E+00
    1   74   0.000000E+00   0.000000E+00
    1   75   0.000000E+00   0.000000E+00
    1   76   0.000000E+00   0.000000E+00
    1   77   0.000000E+00   0.000000E+00
    1   78   0.000000E+00   0.000000E+00
    1   79   0.000000E+00   0.000000E+00
    1   80   0.000000E+00   0.000000E+00
    1   81   0.000000E+00   0.000000E+00
    1   82   0.000000E+00   0.000000E+00
    1   83   0.000000E+00   0.000000E+00
    1   84   0.000000E+00   0.000000E+00
    1   85   0.000000E+00   0.000000E+00
    1   86   0.000000E+00   0.000000E+00
    1   87   0.000000E+00   0.000000E+00
    1   88   0.000000E+00   0.000000E+00
    1   89   0.000000E+00   0.000000E+00
    1   90   0.000000E+00   0.000000E+00
    1   91   0.000000E+00   0.000000E+00
    1   92   0.000000E+00   0.000000E+00
    1   93   0.000000E+00   0.000000E+00
    1   94   0.000000E+00   0.000000E+00
    1   95   0.000000E+00   0.000000E+00
    1   96   0.000000E+00   0.000000E+00
    1   97   0.000000E+00   0.000000E+00
    1   98   0.000000E+00   0.000000E+00
    1   99   0.000000E+00   0.000000E+00
    1  100   0.000000E+00   0.000000E+00
    1  101   0.000000E+00   0.000000E+00
    1  102   0.000000E+00   0.000000E+00
    1  103   0.000000E+00   0.000000E+00
    1  104   0.000000E+00   0.000000E+00
    1  105   0.000000E+00   0.000000E+00
    1  106   0.000000E+00   0.000000E+00
    1  107   0.000000E+00   0.000000E+00
    1  108   0.000000E+00   0.000000E+00
    1  109   0.000000E+00   0.000000E+00
    1  110   0.000000E+00   0.000000E+00
    1  111   0.000000E+00   0.000000E+00
    1  112   0.000000E+00   0.000000E+00
    1  113   0.000000E+00   0.000000E+00
    1  114   0.000000E+00   0.000000E+00
    2    1   0.000000E+00  -2.388592E-12
    2    2   0.000000E+00   6.673271E-13
    2    3   0.000000E+00   5.931468E-13
    2    4   0.000000E+00  -8.589151E-13
    2    5   0.000000E+00   1.672441E-12
    2    6   0.000000E+00   2.185334E-11
    2    7   0.000000E+00  -1.709886E-10
    2    8   0.000000E+00   4.164660E-01
    2    9   0.000000E+00   6.719878E-02
    2   10   0.000000E+00   3.832646E-12
    2   11   0.000000E+00  -7.080539E-12
    2   12   0.000000E+00  -2.097989E-11
    2   13   0.000000E+00   8.300879E-12
    2   14   0.000000E+00  -1.121610E-12
    2   15   0.000000E+00   9.510322E-12
    2   16   0.000000E+00   1.146168E-10
    2   17   0.000000E+00   2.342345E-01
    2   18   0.000000E+00   5.101390E-02
    2   19   0.000000E+00  -1.014508E-11
    2   20   0.000000E+00   2.540833E-11
    2   21   0.000000E+00   1.561394E-10
    2   22   0.000000E+00   3.458111E-10
    2   23   0.000000E+00   1.244986E-11
    2   24   0.000000E+00  -1.783545E-11
    2   25   0.000000E+00   6.006002E-10
    2   26   0.000000E+00  -5.083534E-11
    2   27   0.000000E+00   3.526717E-10
    2   28   0.000000E+00   1.041991E-01
    2   29   0.000000E+00  -1.342472E-01
    2   30   0.000000E+00   3.391574E-11
    2   31   0.000000E+00  -1.515976E-11
    2   32   0.000000E+00  -4.874878E-11
    2   33   0.000000E+00   3.442505E-11
    2   34   0.000000E+00   1.049769E-11
    2   35   0.000000E+00  -1.043654E-10
    2   36   0.000000E+00   1.833574E-01
    2   37   0.000000E+00   3.031364E-01
    2   38   0.000000E+00   6.494317E-10
    2   39   0.000000E+00   3.129646E-11
    2   40   0.000000E+00   5.338287E-11
    2   41   0.000000E+00  -4.851015E-13
    2   42   0.000000E+00   3.033987E-11
    2   43   0.000000E+00   7.633681E-12
    2   44   0.000000E+00   2.367405E-11
    2   45   0.000000E+00   1.204216E-11
    2   46   0.000000E+00   1.959549E-12
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  114   40   0.000000E+00   0.000000E+00
  114   41   0.000000E+00   0.000000E+00
  114   42   0.000000E+00   0.000000E+00
  114   43   0.000000E+00   0.000000E+00
  114   44   0.000000E+00   0.000000E+00
  114   45   0.000000E+00   0.000000E+00
  114   46   0.000000E+00   0.000000E+00
  114   47   0.000000E+00   0.000000E+00
  114   48   0.000000E+00   0.000000E+00
  114   49   0.000000E+00   0.000000E+00
  114   50   0.000000E+00   0.000000E+00
  114   51   0.000000E+00   0.000000E+00
  114   52   0.000000E+00   0.000000E+00
  114   53   0.000000E+00   0.000000E+00
  114   54   0.000000E+00   0.000000E+00
  114   55   0.000000E+00   0.000000E+00
  114   56   0.000000E+00   0.000000E+00
  114   57   0.000000E+00   0.000000E+00
  114   58   0.000000E+00  -6.622258E-11
  114   59   0.000000E+00   4.509682E-11
  114   60   0.000000E+00   2.372740E-04
  114   61   0.000000E+00  -3.451949E-03
  114   62   0.000000E+00  -1.372287E-03
  114   63   0.000000E+00   1.004420E-11
  114   64   0.000000E+00   3.525919E-11
  114   65   0.000000E+00   2.866027E-13
  114   66   0.000000E+00  -1.485537E-13
  114   67   0.000000E+00   4.945004E-12
  114   68   0.000000E+00  -8.842094E-12
  114   69   0.000000E+00  -8.179374E-12
  114   70   0.000000E+00  -4.714725E-04
  114   71   0.000000E+00   1.687337E-04
  114   72   0.000000E+00  -9.694088E-05
  114   73   0.000000E+00  -2.006233E-11
  114   74   0.000000E+00   2.119856E-13
  114   75   0.000000E+00  -9.029770E-14
  114   76   0.000000E+00   2.956810E-12
  114   77   0.000000E+00  -2.621668E-13
  114   78   0.000000E+00   1.150857E-13
  114   79   0.000000E+00   1.574413E-13
  114   80   0.000000E+00  -4.545087E-14
  114   81   0.000000E+00  -1.831716E-13
  114   82   0.000000E+00  -3.711697E-15
  114   83   0.000000E+00  -1.576665E-13
  114   84   0.000000E+00  -1.471759E-11
  114   85   0.000000E+00   1.166371E-14
  114   86   0.000000E+00  -1.754079E-13
  114   87   0.000000E+00   2.490341E-12
  114   88   0.000000E+00   1.845801E-12
  114   89   0.000000E+00   6.391041E-04
  114   90   0.000000E+00   2.983134E-04
  114   91   0.000000E+00  -4.446162E-05
  114   92   0.000000E+00  -2.671473E-11
  114   93   0.000000E+00   8.376189E-14
  114   94   0.000000E+00   2.254444E-13
  114   95   0.000000E+00  -7.148372E-12
  114   96   0.000000E+00  -1.069416E-13
  114   97   0.000000E+00   8.168111E-14
  114   98   0.000000E+00   7.771189E-14
  114   99   0.000000E+00  -9.974786E-14
  114  100   0.000000E+00  -4.723742E-14
  114  101   0.000000E+00   3.414045E-14
  114  102   0.000000E+00  -1.353273E-13
  114  103   0.000000E+00  -3.859363E-11
  114  104   0.000000E+00   3.087303E-11
  114  105   0.000000E+00   2.259370E-04
  114  106   0.000000E+00  -1.043772E-03
  114  107   0.000000E+00  -1.522165E-03
  114  108   0.000000E+00  -1.180126E-13
  114  109   0.000000E+00  -4.499801E-14
  114  110   0.000000E+00  -1.921766E-13
  114  111   0.000000E+00  -1.540959E-13
  114  112   0.000000E+00  -1.429948E-13
  114  113   0.000000E+00  -4.580362E-14
  114  114   0.000000E+00  -6.000691E-13
End of property elements printout.
 


    **************************************************************************
    **************** Transformation to Molecular Spinor Basis ****************
    **************************************************************************


          Written by Luuk Visscher, Jon Laerdahl & Trond Saue
          Odense, 1997




       ********************************************************************
       **************** Transformation of core Fock matrix ****************
       ********************************************************************


 Transformation started at : Wed May 20 02:52:46 2020

* REACMO: Coefficients read from file DFCOEF - Total energy: -5592.45105625195720
* Heading :Cd+ ion. DHF test calculations.                   Wed May 20 02:52:45 2020
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12    6.00%   29.18%    7.36%   10.12%   0.44674683s
SOfock:SL  1.00D-12    8.80%   37.37%    6.52%   13.85%   4.03039551s
SOfock:SS  1.00D-12   19.22%   40.48%    7.60%   13.36%   9.69476318s
 >>> CPU  time used in SO Fock is  14.21 seconds
 >>> WALL time used in SO Fock is  14.21 seconds

* REAFCK: Fock matrix read from file /home/yym/DIRAC_scratch_directory/yym/DIRAC_Cd_Cd_43783/DFFC
* Heading :Cd+ ion. DHF test calculations.                   Wed May 20 02:48:30 2020


 Core energy (includes nuclear repulsion) :          -5546.4105148975
 - Electronic part :                                 -5546.4105148975
   - One-electron terms :                            -7254.7931542011
   - Two-electron terms :                             1708.3826393036


 MOLFDIR file MRCONEE is written
 - Integral class 1 : (LL|??)
   - Beginning task   1 of   8 after      0. seconds and      0. CPU-seconds
   - Beginning task   2 of   8 after      0. seconds and      0. CPU-seconds
   - Beginning task   3 of   8 after      0. seconds and      0. CPU-seconds
   - Beginning task   4 of   8 after      2. seconds and      2. CPU-seconds
   - Beginning task   5 of   8 after      4. seconds and      4. CPU-seconds
   - Beginning task   6 of   8 after      7. seconds and      7. CPU-seconds
   - Beginning task   7 of   8 after     11. seconds and     11. CPU-seconds
   - Beginning task   8 of   8 after     16. seconds and     16. CPU-seconds
 - Integral class 2 : (SS|??)
   - Beginning task   9 of  24 after     29. seconds and     29. CPU-seconds
   - Beginning task  10 of  24 after     29. seconds and     29. CPU-seconds
   - Beginning task  11 of  24 after     30. seconds and     30. CPU-seconds
   - Beginning task  12 of  24 after     31. seconds and     31. CPU-seconds
   - Beginning task  13 of  24 after     35. seconds and     35. CPU-seconds
   - Beginning task  14 of  24 after     37. seconds and     37. CPU-seconds
   - Beginning task  15 of  24 after     38. seconds and     38. CPU-seconds
   - Beginning task  16 of  24 after     40. seconds and     40. CPU-seconds
   - Beginning task  17 of  24 after     50. seconds and     50. CPU-seconds
   - Beginning task  18 of  24 after     64. seconds and     64. CPU-seconds
   - Beginning task  19 of  24 after     66. seconds and     66. CPU-seconds
   - Beginning task  20 of  24 after     76. seconds and     76. CPU-seconds
   - Beginning task  21 of  24 after     93. seconds and     93. CPU-seconds
   - Beginning task  22 of  24 after    113. seconds and    113. CPU-seconds
   - Beginning task  23 of  24 after    133. seconds and    133. CPU-seconds
   - Beginning task  24 of  24 after    161. seconds and    161. CPU-seconds
 Node    0 finished first half transformation       237414932 HT integrals written ( 62.66%,      5.31 GB)
 >>> CPU time used in 2HT_all is  29.49 seconds
 - Binary  file MDCINT was written.
* Screening statistics:
   (LL|LL)ints :   0.00%
   (SS|LL)ints :   0.88%
   (SS|SS)ints :   9.39%
   Total       :   6.84%

------ Timing report (in CPU seconds) of module  integral transformation      

 Time in  First halftransformation          179.822 seconds
 Time in  Second halftransformation          29.486 seconds

------ End of timing report ------



 Total wall time used in PAMTRA :   00:03:46
 Total CPU  time used in PAMTRA (master only) :   00:03:45

 Transformation ended at : Wed May 20 02:56:31 2020



       *******************************************************************
       ************************* Property module *************************
       *******************************************************************



   This is output from the Dirac property module:

   HF & DFT first order properties
      Trond Saue

   First-order ESR properties
      Hans Joergen Aa. Jensen et al.

   MP2 first order properties:
      J. N. P. van Stralen, L. Visscher, C. V. Larsen and H. J. Aa Jensen, Chem. Phys. 311 (2005) 81.

   KR-RPA second-order properties
      Hans Joergen Aa. Jensen and Trond Saue

   KR-QR third order properties
      Patrick Norman and Hans Joergen Aa. Jensen

   Molecular gradient
      Joern Thyssen

   Additional contributions from:
      Thomas Enevoldsen, Miroslav Ilias (London orbitals)




             *******************************************************
             ********** Properties for DHF  wave function **********
             *******************************************************



    **************************************************************************
    *************************** Expectation values ***************************
    **************************************************************************

    CM010203         :     0.00000000E+00 a.u.      s0 = T   t0 = F
    ---------------------------------------------------------------------------
    s0 = T : Expectation value zero by point group symmetry.
    t0 = T : Expectation value zero by time reversal symmetry.
----------------------------------------------------------------------------

*****************************************************
********** E N D   of   D I R A C  output  **********
*****************************************************


 
     Date and time (Linux)  : Wed May 20 02:56:31 2020
     Host name              : localhost.localdomain                   

>>>> Node 0, utime: 466, stime: 14, minflt: 1181599, majflt: 33, nvcsw: 2753, nivcsw: 55871, maxrss: 1860796
>>>> Total WALL time used in DIRAC: 8min1s
  
  Dynamical Memory Usage Summary for Master
  
  Mean allocation size (Mb) :      2976.45
  
  Largest                    10  allocations
  
    15625.00 Mb at subroutine pamprp_1_+0xa5                             for WORK in PAMPRP_1                          
    15625.00 Mb at subroutine pamtra_+0x169                              for WORK in PAMTRA                            
    15625.00 Mb at subroutine pamana_+0x97                               for WORK in PAMANA                            
    15625.00 Mb at subroutine psiscf_+0xa9                               for WORK in PSISCF                            
    15625.00 Mb at subroutine pamset_+0x187e                             for WORK in PAMSET - 2                        
    15625.00 Mb at subroutine gmotra_+0x4c89                             for WORK in GMOTRA                            
    15625.00 Mb at subroutine pamset_+0x97                               for WORK in PAMSET - 1                        
    15625.00 Mb at subroutine MAIN__+0x9bb                               for test allocation of work array in DIRAC mai
        3.08 Mb at subroutine butobs_no_work_+0x9a                       for buf in butobs                             
        3.08 Mb at subroutine butobs_no_work_+0x9a                       for buf in butobs                             
  
  Peak memory usage:     15628.08 MB
  Peak memory usage:       15.262 GB
       reached at subroutine : butobs_no_work_+0x9a                      
              for variable   : buf in butobs                             
  
 MEMGET high-water mark:     0.00 MB

*****************************************************
DIRAC pam run in /home/yym/work/MRCC/CdeEDM
