  ** 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
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 S$($$)HdMMMMMMMMMMMMMMMP: . `   `  `    `      `-            `Z<:>?::/:::::|:iS
 c%%%&HMMMMMMMMMMMMMMMM6:                                      `$%)>%%</>!:::::c
 S?%/MMMMMMMMMMMMMMMMMMH-                                        /ZSS>?:?~:;/::S
 $SZ?MMMMMMMMMMMMMMMMMH?.                                        \"&((/?//?|:::$
 $%$%&MMMMMMMMMMMMMMMMM:.                                          ?%/S:</::/::$
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 Z$($&MMMMMMMMMMMMMMMMHk(:.  . -                                   .S/\?\?/!:/:Z
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 SZ(S?]MMMMMMMMMMMMMMHS?:- -  ::.:                                  |/S:</::?||S
 $%)$$(MMMMMMMMMMMMMMR):`:. :.:::`,,/bcokb/_                       :S?%?|~:/:/:$
 %$$%$)[[?$?MMMMMMMMMM: :.:-.::::$7?<&7&MMMMMMM#/           _ .. ..:</?:(:/::::%
 $$$?Z?HHH~|/MMMMMMMMM/`.-.:.:/:%%%%?dHMMMMMMMMMMH?,-   .,bMMMM6//./i~/~:<:::/:$
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 )[$S$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)  : Sun Jun  7 07:36:15 2020
     Host name              : localhost.localdomain                   


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

!                                                                                                   
**DIRAC                                                                                             
.TITLE                                                                                              
B 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                                                                                       
4                                                                                                   
.OPEN SHELL                                                                                         
1                                                                                                   
1/2                                                                                                 
.MAXITR                                                                                             
50                                                                                                  
**MOLTRA                                                                                            
.ACTIVE                                                                                             
energy -400.0 500.0 1                                                                               
*END OF                                                                                             
                                                                                                    


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

INTGRL                                                                                              
B DHF+REL-CCSD Dyall.vtz basis                                                                      
Basis from Ken Dyall                                                                                
C   1  1 2  Y  X                                                                                    
       5.    1                                                                                      
B     .0000000000        0.0000000000        0.0000000000                                           
LARGE BASIS dyall.acv4z                                                                             
FINISH                                                                                              
                                                                                                    
                                                                                                    


    **************************************************************************
    ************************ B 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
  -----------

  B DHF+REL-CCSD Dyall.vtz basis                                          
  Basis from Ken Dyall                                                    
  Nuclear Gaussian exponent for atom of charge   5.000 :    7.1178698614D+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
                                 ---------------

                           B          11.009305

                       Total mass:    11.009305 amu
                       Natural abundance:  80.100 %

 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   
  ----------------------------------------------------------------------
  B           1       5     158     158      L  - [19s11p6d4f2g|19s11p6d4f2g]                                    
                            358     358      S  - [11s25p15d8f4g2h|11s25p15d8f4g2h]                              
  ----------------------------------------------------------------------
                            158     158      L  - large components
                            358     358      S  - small components
  ----------------------------------------------------------------------
  total:      1       5     516     516

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


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

  Atom type   1
   1s:    K.G. Dyall, unpublished.                                                
   2p-3p: K.G. Dyall, Theor. Chem. Acc. (2016) 135:128.                           
   4p-6p: K.G. Dyall, Theor. Chem. Acc. (2006) 115:441                            
      7p: K.G. Dyall, Theor. Chem. Acc. (2012) 131:1172                           
   Available from the Dirac web site, http://dirac.chem.sdu.dk.                   
   H                                                                              


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

  Total number of coordinates:  3


   1   B        x      0.0000000000
   2            y      0.0000000000
   3            z      0.0000000000



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

    1
 
B      0.0000000000   0.0000000000   0.0000000000


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

  Number of coordinates in each symmetry:     1    1    1    0


  Symmetry  A1 ( 1)

    1   B     z    3


  Symmetry  B2 ( 2)

    2   B     y    2


  Symmetry  B1 ( 3)

    3   B     x    1


  This is an atomic calculation.


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

   * Large components:   35
     1  L B   1 s        2  L B   1 px       3  L B   1 py       4  L B   1 pz       5  L B   1 dxx      6  L B   1 dxy 
     7  L B   1 dxz      8  L B   1 dyy      9  L B   1 dyz     10  L B   1 dzz     11  L B   1 fxxx    12  L B   1 fxxy
    13  L B   1 fxxz    14  L B   1 fxyy    15  L B   1 fxyz    16  L B   1 fxzz    17  L B   1 fyyy    18  L B   1 fyyz
    19  L B   1 fyzz    20  L B   1 fzzz    21  L B   1 g400    22  L B   1 g310    23  L B   1 g301    24  L B   1 g220
    25  L B   1 g211    26  L B   1 g202    27  L B   1 g130    28  L B   1 g121    29  L B   1 g112    30  L B   1 g103
    31  L B   1 g040    32  L B   1 g031    33  L B   1 g022    34  L B   1 g013    35  L B   1 g004
   * Small components:   56
    36  S B   1 s       37  S B   1 px      38  S B   1 py      39  S B   1 pz      40  S B   1 dxx     41  S B   1 dxy 
    42  S B   1 dxz     43  S B   1 dyy     44  S B   1 dyz     45  S B   1 dzz     46  S B   1 fxxx    47  S B   1 fxxy
    48  S B   1 fxxz    49  S B   1 fxyy    50  S B   1 fxyz    51  S B   1 fxzz    52  S B   1 fyyy    53  S B   1 fyyz
    54  S B   1 fyzz    55  S B   1 fzzz    56  S B   1 g400    57  S B   1 g310    58  S B   1 g301    59  S B   1 g220
    60  S B   1 g211    61  S B   1 g202    62  S B   1 g130    63  S B   1 g121    64  S B   1 g112    65  S B   1 g103
    66  S B   1 g040    67  S B   1 g031    68  S B   1 g022    69  S B   1 g013    70  S B   1 g004    71  S B   1 h500
    72  S B   1 h410    73  S B   1 h401    74  S B   1 h320    75  S B   1 h311    76  S B   1 h302    77  S B   1 h230
    78  S B   1 h221    79  S B   1 h212    80  S B   1 h203    81  S B   1 h140    82  S B   1 h131    83  S B   1 h122
    84  S B   1 h113    85  S B   1 h104    86  S B   1 h050    87  S B   1 h041    88  S B   1 h032    89  S B   1 h023
    90  S B   1 h014    91  S B   1 h005


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

   * Large components:   35
     1  L A1 B  s        2  L A1 B  pz       3  L A1 B  dxx      4  L A1 B  dyy      5  L A1 B  dzz      6  L A1 B  fxxz
     7  L A1 B  fyyz     8  L A1 B  fzzz     9  L A1 B  g400    10  L A1 B  g220    11  L A1 B  g202    12  L A1 B  g040
    13  L A1 B  g022    14  L A1 B  g004    15  L B2 B  py      16  L B2 B  dyz     17  L B2 B  fxxy    18  L B2 B  fyyy
    19  L B2 B  fyzz    20  L B2 B  g211    21  L B2 B  g031    22  L B2 B  g013    23  L B1 B  px      24  L B1 B  dxz 
    25  L B1 B  fxxx    26  L B1 B  fxyy    27  L B1 B  fxzz    28  L B1 B  g301    29  L B1 B  g121    30  L B1 B  g103
    31  L A2 B  dxy     32  L A2 B  fxyz    33  L A2 B  g310    34  L A2 B  g130    35  L A2 B  g112
   * Small components:   56
    36  S A1 B  s       37  S A1 B  pz      38  S A1 B  dxx     39  S A1 B  dyy     40  S A1 B  dzz     41  S A1 B  fxxz
    42  S A1 B  fyyz    43  S A1 B  fzzz    44  S A1 B  g400    45  S A1 B  g220    46  S A1 B  g202    47  S A1 B  g040
    48  S A1 B  g022    49  S A1 B  g004    50  S A1 B  h401    51  S A1 B  h221    52  S A1 B  h203    53  S A1 B  h041
    54  S A1 B  h023    55  S A1 B  h005    56  S B2 B  py      57  S B2 B  dyz     58  S B2 B  fxxy    59  S B2 B  fyyy
    60  S B2 B  fyzz    61  S B2 B  g211    62  S B2 B  g031    63  S B2 B  g013    64  S B2 B  h410    65  S B2 B  h230
    66  S B2 B  h212    67  S B2 B  h050    68  S B2 B  h032    69  S B2 B  h014    70  S B1 B  px      71  S B1 B  dxz 
    72  S B1 B  fxxx    73  S B1 B  fxyy    74  S B1 B  fxzz    75  S B1 B  g301    76  S B1 B  g121    77  S B1 B  g103
    78  S B1 B  h500    79  S B1 B  h320    80  S B1 B  h302    81  S B1 B  h140    82  S B1 B  h122    83  S B1 B  h104
    84  S A2 B  dxy     85  S A2 B  fxyz    86  S A2 B  g310    87  S A2 B  g130    88  S A2 B  g112    89  S A2 B  h311
    90  S A2 B  h131    91  S A2 B  h113


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

  Number of orbitals in each symmetry:          213   123   123    57
  Number of large orbitals in each symmetry:     72    35    35    16
  Number of small orbitals in each symmetry:    141    88    88    41

* Large component functions

  Symmetry  A1 ( 1)

       19 functions:    B  s   
       11 functions:    B  pz  
        6 functions:    B  dxx 
        6 functions:    B  dyy 
        6 functions:    B  dzz 
        4 functions:    B  fxxz
        4 functions:    B  fyyz
        4 functions:    B  fzzz
        2 functions:    B  g400
        2 functions:    B  g220
        2 functions:    B  g202
        2 functions:    B  g040
        2 functions:    B  g022
        2 functions:    B  g004

  Symmetry  B2 ( 2)

       11 functions:    B  py  
        6 functions:    B  dyz 
        4 functions:    B  fxxy
        4 functions:    B  fyyy
        4 functions:    B  fyzz
        2 functions:    B  g211
        2 functions:    B  g031
        2 functions:    B  g013

  Symmetry  B1 ( 3)

       11 functions:    B  px  
        6 functions:    B  dxz 
        4 functions:    B  fxxx
        4 functions:    B  fxyy
        4 functions:    B  fxzz
        2 functions:    B  g301
        2 functions:    B  g121
        2 functions:    B  g103

  Symmetry  A2 ( 4)

        6 functions:    B  dxy 
        4 functions:    B  fxyz
        2 functions:    B  g310
        2 functions:    B  g130
        2 functions:    B  g112

* Small component functions

  Symmetry  A1 ( 1)

       11 functions:    B  s   
       25 functions:    B  pz  
       15 functions:    B  dxx 
       15 functions:    B  dyy 
       15 functions:    B  dzz 
        8 functions:    B  fxxz
        8 functions:    B  fyyz
        8 functions:    B  fzzz
        4 functions:    B  g400
        4 functions:    B  g220
        4 functions:    B  g202
        4 functions:    B  g040
        4 functions:    B  g022
        4 functions:    B  g004
        2 functions:    B  h401
        2 functions:    B  h221
        2 functions:    B  h203
        2 functions:    B  h041
        2 functions:    B  h023
        2 functions:    B  h005

  Symmetry  B2 ( 2)

       25 functions:    B  py  
       15 functions:    B  dyz 
        8 functions:    B  fxxy
        8 functions:    B  fyyy
        8 functions:    B  fyzz
        4 functions:    B  g211
        4 functions:    B  g031
        4 functions:    B  g013
        2 functions:    B  h410
        2 functions:    B  h230
        2 functions:    B  h212
        2 functions:    B  h050
        2 functions:    B  h032
        2 functions:    B  h014

  Symmetry  B1 ( 3)

       25 functions:    B  px  
       15 functions:    B  dxz 
        8 functions:    B  fxxx
        8 functions:    B  fxyy
        8 functions:    B  fxzz
        4 functions:    B  g301
        4 functions:    B  g121
        4 functions:    B  g103
        2 functions:    B  h500
        2 functions:    B  h320
        2 functions:    B  h302
        2 functions:    B  h140
        2 functions:    B  h122
        2 functions:    B  h104

  Symmetry  A2 ( 4)

       15 functions:    B  dxy 
        8 functions:    B  fxyz
        4 functions:    B  g310
        4 functions:    B  g130
        4 functions:    B  g112
        2 functions:    B  h311
        2 functions:    B  h131
        2 functions:    B  h113


   ***************************************************************************
   *************************** 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
 * Open shell SCF calculation using Average-of-Configuration

 * Shell specifications:

                                        Orbitals
                        #electrons  irrep 1  irrep 2     f        a      alpha
                        ----------  -------  -------  -------  -------  -------
   Closed shell            4             2      N/A    1.0000   1.0000   0.0000
   Open shell no. 1        1.00          1      N/A    0.5000   0.0000   2.0000
   ----------------------------------------------------------------------------
   Total                   5.00          3

   f is the fraction occupation; a and alpha open shell coupling coefficients.

 * 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

 * INFORMATION: No property input "**PROPE" found in input file.

===========================================================================
 TRPINP: Property integral transformation
===========================================================================
 * Print level:    0
 *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)     
...........................................................................
---------------------------------------------------------------------------



===========================================================================
 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)  0.08422000s and (WALL)  0.08643508s


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

   L   A1    * Deleted:         16(Proj:         16, Lindep:          0) Smin: 0.38E-03
   L   B2    * Deleted:          6(Proj:          6, Lindep:          0) Smin: 0.54E-02
   L   B1    * Deleted:          6(Proj:          6, Lindep:          0) Smin: 0.54E-02
   L   A2    * Deleted:          2(Proj:          2, Lindep:          0) Smin: 0.12E+00
   S   A1    * Deleted:         41(Proj:         41, Lindep:          0) Smin: 0.81E-07
   S   B2    * Deleted:         18(Proj:         18, Lindep:          0) Smin: 0.81E-07
   S   B1    * Deleted:         18(Proj:         18, Lindep:          0) Smin: 0.81E-07
   S   A2    * Deleted:          6(Proj:          6, Lindep:          0) Smin: 0.95E-05


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

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


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

No. of positive energy orbitals (NESH):   128
No. of negative energy orbitals (NPSH):   128
Total no. of orbitals           (NORB):   256
 >>> CPU  time used in PAMSET is   0.16 seconds
 >>> WALL time used in PAMSET is   0.16 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 ##########   Sun Jun  7 07:36:16 2020

E_HOMO...E_LUMO, symmetry 1:   130  -0.34014  131  -0.13238  132  -0.13226

=> Calculating sum of orbital energies
It.    1    -13.88864922314      0.00D+00  0.00D+00  0.00D+00               0.89059100s   Atom. scrpot   Sun Jun  7

########## START ITERATION NO.   2 ##########   Sun Jun  7 07:36:16 2020


* GETGAB: label "GABAO1XX" not found; calling GABGEN.
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   33.03%   39.93%   13.15%   23.69%   0.27907014s
 >>> CPU  time used in SO Fock is   1.00 seconds
 >>> WALL time used in SO Fock is   1.00 seconds
E_HOMO...E_LUMO, symmetry 1:   130  -0.50106  131  -0.20871  132   0.02083
>>> Total wall time:  1.13585496s, and total CPU time :  1.13073400s

########## END ITERATION NO.   2 ##########   Sun Jun  7 07:36:18 2020

It.    2    -24.53364333605      1.06D+01 -7.45D+00  3.89D-01               1.13585496s   LL             Sun Jun  7

########## START ITERATION NO.   3 ##########   Sun Jun  7 07:36:18 2020

    3 *** Differential density matrix. DCOVLP     = 1.0052
    3 *** Differential density matrix. DVOVLP( 1) = 1.0265
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   30.21%   40.48%   12.76%   22.08%   0.28938103s
 >>> CPU  time used in SO Fock is   0.30 seconds
 >>> WALL time used in SO Fock is   0.30 seconds
E_HOMO...E_LUMO, symmetry 1:   130  -0.49613  131  -0.20559  132   0.02164
>>> Total wall time:  0.44864321s, and total CPU time :  0.44319500s

########## END ITERATION NO.   3 ##########   Sun Jun  7 07:36:18 2020

It.    3    -24.53965781830      6.01D-03  6.60D-02  2.44D-02   DIIS   2    0.44864321s   LL             Sun Jun  7

########## START ITERATION NO.   4 ##########   Sun Jun  7 07:36:18 2020

SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   30.05%   39.88%   13.37%   22.48%   0.28998518s
SOfock:SL  1.00D-12   46.18%   28.38%   11.58%   25.20%   2.07937098s
 >>> CPU  time used in SO Fock is   2.39 seconds
 >>> WALL time used in SO Fock is   2.38 seconds
E_HOMO...E_LUMO, symmetry 1:   130  -0.49514  131  -0.20521  132   0.02181
>>> Total wall time:  2.52046204s, and total CPU time :  2.52056900s

########## END ITERATION NO.   4 ##########   Sun Jun  7 07:36:21 2020

It.    4    -24.53660994072     -3.05D-03  1.14D+01  1.76D-01               2.52046204s   LL SL          Sun Jun  7

########## START ITERATION NO.   5 ##########   Sun Jun  7 07:36:21 2020

    5 *** Differential density matrix. DCOVLP     = 0.9999
    5 *** Differential density matrix. DVOVLP( 1) = 1.0012
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   32.17%   42.18%   12.23%   21.71%   0.28007984s
SOfock:SL  1.00D-12   51.25%   30.01%   10.50%   22.53%   1.93403006s
 >>> CPU  time used in SO Fock is   2.23 seconds
 >>> WALL time used in SO Fock is   2.23 seconds
E_HOMO...E_LUMO, symmetry 1:   130  -0.49505  131  -0.20537  132   0.02181
>>> Total wall time:  2.36657500s, and total CPU time :  2.36653700s

########## END ITERATION NO.   5 ##########   Sun Jun  7 07:36:23 2020

It.    5    -24.53661431437      4.37D-06 -2.12D-03  6.87D-04   DIIS   2    2.36657500s   LL SL          Sun Jun  7

########## START ITERATION NO.   6 ##########   Sun Jun  7 07:36:23 2020

SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   31.15%   38.61%   13.15%   22.66%   0.28734064s
SOfock:SL  1.00D-12   46.09%   28.49%   11.44%   25.21%   2.07158613s
SOfock:SS  1.00D-12   64.77%   15.30%    9.16%   19.53%   3.59322929s
 >>> CPU  time used in SO Fock is   5.97 seconds
 >>> WALL time used in SO Fock is   5.97 seconds
E_HOMO...E_LUMO, symmetry 1:   130  -0.49496  131  -0.20538  132   0.02182
>>> Total wall time:  6.10811806s, and total CPU time :  6.10846600s

########## END ITERATION NO.   6 ##########   Sun Jun  7 07:36:29 2020

It.    6    -24.53661463595      3.22D-07  3.03D-03  3.06D-04               6.10811806s   LL SL SS       Sun Jun  7

########## START ITERATION NO.   7 ##########   Sun Jun  7 07:36:29 2020

    7 *** Differential density matrix. DCOVLP     = 0.9999
    7 *** Differential density matrix. DVOVLP( 1) = 1.0001
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   32.52%   43.07%   11.93%   21.08%   0.27825546s
SOfock:SL  1.00D-12   51.65%   31.14%   10.32%   22.02%   1.89702797s
SOfock:SS  1.00D-12   68.14%   24.20%    9.22%   16.30%   3.15861320s
 >>> CPU  time used in SO Fock is   5.35 seconds
 >>> WALL time used in SO Fock is   5.35 seconds
E_HOMO...E_LUMO, symmetry 1:   130  -0.49488  131  -0.20539  132   0.02182
>>> Total wall time:  5.48921394s, and total CPU time :  5.48945300s

########## END ITERATION NO.   7 ##########   Sun Jun  7 07:36:35 2020

It.    7    -24.53661475852      1.23D-07  4.72D-05  1.38D-04   DIIS   2    5.48921394s   LL SL SS       Sun Jun  7

########## START ITERATION NO.   8 ##########   Sun Jun  7 07:36:35 2020

    8 *** Differential density matrix. DCOVLP     = 0.9999
    8 *** Differential density matrix. DVOVLP( 1) = 1.0001
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   32.02%   43.92%   12.14%   21.53%   0.27952576s
SOfock:SL  1.00D-12   50.06%   32.89%   10.54%   22.20%   1.93434906s
SOfock:SS  1.00D-12   68.24%   24.28%    9.23%   16.25%   3.14672661s
 >>> CPU  time used in SO Fock is   5.37 seconds
 >>> WALL time used in SO Fock is   5.37 seconds
E_HOMO...E_LUMO, symmetry 1:   130  -0.49488  131  -0.20539  132   0.02182
>>> Total wall time:  5.51393199s, and total CPU time :  5.51425000s

########## END ITERATION NO.   8 ##########   Sun Jun  7 07:36:40 2020

It.    8    -24.53661478922      3.07D-08  3.76D-05  4.51D-06   DIIS   3    5.51393199s   LL SL SS       Sun Jun  7

########## START ITERATION NO.   9 ##########   Sun Jun  7 07:36:40 2020

    9 *** Differential density matrix. DCOVLP     = 1.0000
    9 *** Differential density matrix. DVOVLP( 1) = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   33.11%   45.77%   11.66%   20.22%   0.27510643s
SOfock:SL  1.00D-12   51.43%   36.16%   10.12%   20.99%   1.85802460s
SOfock:SS  1.00D-12   71.44%   25.82%    9.96%   15.31%   2.90390968s
 >>> CPU  time used in SO Fock is   5.05 seconds
 >>> WALL time used in SO Fock is   5.05 seconds
E_HOMO...E_LUMO, symmetry 1:   130  -0.49488  131  -0.20539  132   0.02182
>>> Total wall time:  5.19104505s, and total CPU time :  5.19132000s

########## END ITERATION NO.   9 ##########   Sun Jun  7 07:36:45 2020

It.    9    -24.53661478924      1.80D-11  4.83D-07  6.31D-07   DIIS   4    5.19104505s   LL SL SS       Sun Jun  7

########## START ITERATION NO.  10 ##########   Sun Jun  7 07:36:45 2020

   10 *** Differential density matrix. DCOVLP     = 1.0000
   10 *** Differential density matrix. DVOVLP( 1) = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   33.09%   48.20%   11.21%   19.15%   0.27303886s
SOfock:SL  1.00D-12   52.33%   38.72%   10.17%   20.49%   1.82870102s
SOfock:SS  1.00D-12   74.85%   24.31%   10.23%   14.64%   2.70906067s
 >>> CPU  time used in SO Fock is   4.82 seconds
 >>> WALL time used in SO Fock is   4.82 seconds
E_HOMO...E_LUMO, symmetry 1:   130  -0.49488  131  -0.20539  132   0.02182
>>> Total wall time:  4.96502280s, and total CPU time :  4.96527500s

########## END ITERATION NO.  10 ##########   Sun Jun  7 07:36:50 2020

It.   10    -24.53661478925      6.69D-12 -1.39D-07  4.48D-08   DIIS   5    4.96502280s   LL SL SS       Sun Jun  7

########## START ITERATION NO.  11 ##########   Sun Jun  7 07:36:50 2020

   11 *** Differential density matrix. DCOVLP     = 1.0000
   11 *** Differential density matrix. DVOVLP( 1) = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   32.11%   53.81%   10.76%   16.50%   0.27228928s
SOfock:SL  1.00D-12   55.31%   39.63%   10.60%   21.80%   1.72448730s
SOfock:SS  1.00D-12   88.81%   11.09%    5.87%    8.37%   1.98588562s
 >>> 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:   130  -0.49488  131  -0.20539  132   0.02182
>>> Total wall time:  4.13762903s, and total CPU time :  4.13781900s

########## END ITERATION NO.  11 ##########   Sun Jun  7 07:36:54 2020

It.   11    -24.53661478928      3.46D-11 -6.31D-09  1.41D-09   DIIS   4    4.13762903s   LL SL SS       Sun Jun  7

########## START ITERATION NO.  12 ##########   Sun Jun  7 07:36:54 2020

   12 *** Differential density matrix. DCOVLP     = 1.0000
   12 *** Differential density matrix. DVOVLP( 1) = 1.0000
SCR        scr.thr.    Step1    Step2  Coulomb  Exchange    CPU-time
SOfock:LL  1.00D-12   36.03%   55.19%   10.93%   15.21%   0.25543594s
SOfock:SL  1.00D-12   61.77%   35.60%   10.17%   22.46%   1.55613708s
SOfock:SS  1.00D-12   98.09%    1.91%    0.97%    1.79%   1.50904846s
 >>> CPU  time used in SO Fock is   3.34 seconds
 >>> WALL time used in SO Fock is   3.34 seconds
>>> Total wall time:  3.44099522s, and total CPU time :  3.44115100s

########## END ITERATION NO.  12 ##########   Sun Jun  7 07:36:58 2020

It.   12    -24.53661478928     -3.14D-12  3.19D-09  2.33D-10   DIIS   4    3.44099522s   LL SL SS       Sun Jun  7


                                   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    -13.88864922314      0.00D+00  0.00D+00  0.00D+00               0.89059100s   Atom. scrpot   Sun Jun  7
It.    2    -24.53364333605      1.06D+01 -7.45D+00  3.89D-01               1.13585496s   LL             Sun Jun  7
It.    3    -24.53965781830      6.01D-03  6.60D-02  2.44D-02   DIIS   2    0.44864321s   LL             Sun Jun  7
It.    4    -24.53660994072     -3.05D-03  1.14D+01  1.76D-01               2.52046204s   LL SL          Sun Jun  7
It.    5    -24.53661431437      4.37D-06 -2.12D-03  6.87D-04   DIIS   2    2.36657500s   LL SL          Sun Jun  7
It.    6    -24.53661463595      3.22D-07  3.03D-03  3.06D-04               6.10811806s   LL SL SS       Sun Jun  7
It.    7    -24.53661475852      1.23D-07  4.72D-05  1.38D-04   DIIS   2    5.48921394s   LL SL SS       Sun Jun  7
It.    8    -24.53661478922      3.07D-08  3.76D-05  4.51D-06   DIIS   3    5.51393199s   LL SL SS       Sun Jun  7
It.    9    -24.53661478924      1.80D-11  4.83D-07  6.31D-07   DIIS   4    5.19104505s   LL SL SS       Sun Jun  7
It.   10    -24.53661478925      6.69D-12 -1.39D-07  4.48D-08   DIIS   5    4.96502280s   LL SL SS       Sun Jun  7
It.   11    -24.53661478928      3.46D-11 -6.31D-09  1.41D-09   DIIS   4    4.13762903s   LL SL SS       Sun Jun  7
It.   12    -24.53661478928     -3.14D-12  3.19D-09  2.33D-10   DIIS   4    3.44099522s   LL SL SS       Sun Jun  7
--------------------------------------------------------------------------------------------------------------------------------
* Convergence after   12 iterations.
* Average elapsed time per iteration: 
      No 2-ints    :    0.89077091s
      LL           :    0.79224908s
      LL SL        :    2.44351852s
      LL SL SS     :    4.97799373s


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

   Electronic energy                        :    -24.536614789277507

   Other contributions to the total energy
   Nuclear repulsion energy                 :      0.000000000000000

   Sum of all contributions to the energy
   Total energy                             :    -24.536614789277507


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


* Fermion symmetry E1 
  * Closed shell, f = 1.0000
     -7.6975376046  ( 2)        -0.4948843747  ( 2)
  * Open shell #1, f = 0.5000
     -0.2053931441  ( 2)
  * Virtual eigenvalues, f = 0.0000
      0.0218193205  ( 4)         0.0303456877  ( 2)         0.0379424635  ( 2)         0.0578941278  ( 4)         0.1390317617  ( 4)
      0.1410316400  ( 6)         0.1466441102  ( 2)         0.1769471930  ( 4)         0.2044277649  ( 2)         0.4604489072  ( 2)
      0.4814434454  ( 4)         0.4816416235  ( 6)         0.4840820385  ( 8)         0.4867952281  ( 4)         0.4956656793  ( 6)
      0.6809883816  ( 2)         1.1774316523  ( 2)         1.1947459194  ( 4)         1.3582525637  ( 4)         1.3776304162  ( 6)
      1.3950102166  ( 8)         1.3978422922  (10)         1.5971818372  ( 6)         1.6052770187  ( 8)         1.9115966181  ( 2)
      2.8172606432  ( 2)         2.8273705744  ( 4)         3.6749425346  ( 4)         3.6883163048  ( 6)         3.9396356234  ( 8)
      3.9446616798  (10)         4.4059685961  ( 6)         4.4144868981  ( 8)         5.0841255964  ( 2)         6.7961680235  ( 2)
      6.8023059580  ( 4)        12.8503020302  ( 2)        17.2523030988  ( 2)        17.2589856475  ( 4)        25.4488348120  ( 4)
     25.4571580539  ( 6)        30.7413803988  ( 2)        47.1482847311  ( 2)        47.1699569965  ( 4)        71.2985115153  ( 2)
     78.0036756496  ( 6)        78.0200678643  ( 8)       113.0529823223  ( 4)       113.1021613735  ( 6)       144.3336530098  ( 2)
    144.4458891622  ( 4)       164.2304472076  ( 2)       382.2153239036  ( 2)       562.8511099193  ( 2)       564.0764013612  ( 4)
    908.5914476465  ( 2)      2213.4589883684  ( 2)      5478.3925073549  ( 2)     13478.6654900894  ( 2)     32476.9655573204  ( 2)
  78851.3722330121  ( 2)    215361.9694983468  ( 2)
* HOMO - LUMO gap:

    E(LUMO) :     0.02181932 au (symmetry E1 )
  - E(HOMO) :    -0.20539314 au (symmetry E1 )
  ------------------------------------------
    gap     :     0.22721246 au



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



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



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


* Electronic eigenvalue no.   1: -7.6975376046408       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  s   
--------------------------------------
 alpha    0.9998  |      0.9997
 beta     0.0002  |      0.0000

* Electronic eigenvalue no.   2: -0.4948843747324       (Occupation : f = 1.0000)           
============================================================================================

* Gross populations greater than 0.00010

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

* Electronic eigenvalue no.   3: -0.2053931441367       (Occupation : f = 0.5000)           
============================================================================================

* Gross populations greater than 0.00010

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

* Electronic eigenvalue no.   4:  0.218193205E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px  
--------------------------------------------------------------------
 alpha    0.4378  |      0.4378         0.0000         0.0000
 beta     0.5622  |      0.0000         0.0070         0.5552

* Electronic eigenvalue no.   5:  0.218193208E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px  
--------------------------------------------------------------------
 alpha    0.2289  |      0.2289         0.0000         0.0000
 beta     0.7711  |      0.0000         0.6597         0.1114

* Electronic eigenvalue no.   6:  0.303456877E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

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

* Electronic eigenvalue no.   7:  0.379424635E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

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

* Electronic eigenvalue no.   8:  0.578941278E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px  
--------------------------------------------------------------------
 alpha    0.4293  |      0.4293         0.0000         0.0000
 beta     0.5707  |      0.0000         0.0089         0.5618

* Electronic eigenvalue no.   9:  0.578941286E-01       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px  
--------------------------------------------------------------------
 alpha    0.2374  |      0.2374         0.0000         0.0000
 beta     0.7626  |      0.0000         0.6578         0.1049

* Electronic eigenvalue no.  10:  0.1390317616524       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.5402  |      0.2236         0.0032         0.1732         0.0000         0.0000         0.1402
 beta     0.4598  |      0.0000         0.0000         0.0000         0.0646         0.3952         0.0000

* Electronic eigenvalue no.  11:  0.1390317619474       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6598  |      0.0431         0.2635         0.0935         0.0000         0.0000         0.2598
 beta     0.3402  |      0.0000         0.0000         0.0000         0.3354         0.0048         0.0000

* Electronic eigenvalue no.  12:  0.1410316399685       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.4610  |      0.2459         0.0012         0.2131         0.0000         0.0000         0.0008
 beta     0.5390  |      0.0000         0.0000         0.0000         0.0060         0.5330         0.0000

* Electronic eigenvalue no.  13:  0.1410316402914       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6490  |      0.0996         0.0148         0.0377         0.0000         0.0000         0.4969
 beta     0.3510  |      0.0000         0.0000         0.0000         0.2842         0.0668         0.0000

* Electronic eigenvalue no.  14:  0.1410316405681       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6900  |      0.0545         0.3841         0.1493         0.0000         0.0000         0.1022
 beta     0.3100  |      0.0000         0.0000         0.0000         0.3099         0.0001         0.0000

* Electronic eigenvalue no.  15:  0.1466441101763       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

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

* Electronic eigenvalue no.  16:  0.1769471929595       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px  
--------------------------------------------------------------------
 alpha    0.4267  |      0.4267         0.0000         0.0000
 beta     0.5733  |      0.0000         0.0095         0.5638

* Electronic eigenvalue no.  17:  0.1769471937269       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px  
--------------------------------------------------------------------
 alpha    0.2400  |      0.2399         0.0000         0.0000
 beta     0.7600  |      0.0000         0.6571         0.1029

* Electronic eigenvalue no.  18:  0.2044277648654       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

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

* Electronic eigenvalue no.  19:  0.4604489071816       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

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

* Electronic eigenvalue no.  20:  0.4814434453772       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.5387  |      0.2228         0.0030         0.1742         0.0000         0.0000         0.1387
 beta     0.4613  |      0.0000         0.0000         0.0000         0.0658         0.3955         0.0000

* Electronic eigenvalue no.  21:  0.4814434456708       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6613  |      0.0439         0.2637         0.0924         0.0000         0.0000         0.2613
 beta     0.3387  |      0.0000         0.0000         0.0000         0.3342         0.0045         0.0000

* Electronic eigenvalue no.  22:  0.4816416234742       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4982  |      0.3288         0.0010         0.0981         0.0000         0.0000         0.0000         0.0000
 beta     0.5018  |      0.0000         0.0000         0.0000         0.0456         0.0008         0.0275         0.1161

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0703
 beta  |   0.0011         0.3108         0.0000

* Electronic eigenvalue no.  23:  0.4816416241393       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4032  |      0.0042         0.0476         0.0079         0.0000         0.0000         0.0000         0.0000
 beta     0.5968  |      0.0000         0.0000         0.0000         0.2407         0.0092         0.1055         0.0340

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.3435
 beta  |   0.1931         0.0144         0.0000

* Electronic eigenvalue no.  24:  0.4816416245289       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3844  |      0.0099         0.2943         0.0655         0.0000         0.0000         0.0000         0.0000
 beta     0.6156  |      0.0000         0.0000         0.0000         0.0566         0.1615         0.2099         0.0213

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0148
 beta  |   0.1487         0.0176         0.0000

* Electronic eigenvalue no.  25:  0.4840820384768       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyzz   L B1 B  fxxx   L B1 B  fxyy
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4988  |      0.3808         0.0006         0.1169         0.0000         0.0000         0.0000         0.0000
 beta     0.5012  |      0.0000         0.0000         0.0000         0.0005         0.0001         0.1360         0.0013

Gross  | L B1 B  fxzz   L A2 B  fxyz
--------------------------------------
 alpha |   0.0000         0.0004
 beta  |   0.3634         0.0000

* Electronic eigenvalue no.  26:  0.4840820391493       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4944  |      0.0599         0.0026         0.0125         0.0000         0.0000         0.0000         0.0000
 beta     0.5056  |      0.0000         0.0000         0.0000         0.2637         0.0038         0.1655         0.0241

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.4194
 beta  |   0.0031         0.0455         0.0000

* Electronic eigenvalue no.  27:  0.4840820396162       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3077  |      0.0042         0.1266         0.0282         0.0000         0.0000         0.0000         0.0000
 beta     0.6923  |      0.0000         0.0000         0.0000         0.1375         0.0276         0.0069         0.0633

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.1486
 beta  |   0.4139         0.0431         0.0000

* Electronic eigenvalue no.  28:  0.4840820399409       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4135  |      0.0123         0.3273         0.0710         0.0000         0.0000         0.0000         0.0000
 beta     0.5865  |      0.0000         0.0000         0.0000         0.0555         0.1972         0.2846         0.0052

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0030
 beta  |   0.0388         0.0052         0.0000

* Electronic eigenvalue no.  29:  0.4867952280546       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px  
--------------------------------------------------------------------
 alpha    0.4355  |      0.4355         0.0000         0.0000
 beta     0.5645  |      0.0000         0.0075         0.5570

* Electronic eigenvalue no.  30:  0.4867952292464       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px  
--------------------------------------------------------------------
 alpha    0.2312  |      0.2312         0.0000         0.0000
 beta     0.7688  |      0.0000         0.6592         0.1096

* Electronic eigenvalue no.  31:  0.4956656792627       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.4975  |      0.2680         0.0017         0.2273         0.0000         0.0000         0.0006
 beta     0.5025  |      0.0000         0.0000         0.0000         0.0011         0.5013         0.0000

* Electronic eigenvalue no.  32:  0.4956656803635       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6371  |      0.0817         0.0205         0.0203         0.0000         0.0000         0.5145
 beta     0.3629  |      0.0000         0.0000         0.0000         0.2649         0.0980         0.0000

* Electronic eigenvalue no.  33:  0.4956656810730       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6654  |      0.0503         0.3778         0.1524         0.0000         0.0000         0.0849
 beta     0.3346  |      0.0000         0.0000         0.0000         0.3340         0.0007         0.0000

* Electronic eigenvalue no.  34:  0.6809883816384       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

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

* Electronic eigenvalue no.  35:  1.1774316522796       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

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

* Electronic eigenvalue no.  36:  1.1947459194204       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px  
--------------------------------------------------------------------
 alpha    0.4347  |      0.4347         0.0000         0.0000
 beta     0.5653  |      0.0000         0.0076         0.5576

* Electronic eigenvalue no.  37:  1.1947459212094       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px  
--------------------------------------------------------------------
 alpha    0.2320  |      0.2320         0.0000         0.0000
 beta     0.7680  |      0.0000         0.6590         0.1090

* Electronic eigenvalue no.  38:  1.3582525636974       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.5372  |      0.2220         0.0028         0.1752         0.0000         0.0000         0.1372
 beta     0.4628  |      0.0000         0.0000         0.0000         0.0670         0.3958         0.0000

* Electronic eigenvalue no.  39:  1.3582525645647       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6628  |      0.0447         0.2639         0.0914         0.0000         0.0000         0.2628
 beta     0.3372  |      0.0000         0.0000         0.0000         0.3330         0.0041         0.0000

* Electronic eigenvalue no.  40:  1.3776304162218       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.5153  |      0.2774         0.0019         0.2337         0.0000         0.0000         0.0024
 beta     0.4847  |      0.0000         0.0000         0.0000         0.0002         0.4845         0.0000

* Electronic eigenvalue no.  41:  1.3776304182116       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6397  |      0.0751         0.0262         0.0126         0.0000         0.0000         0.5258
 beta     0.3603  |      0.0000         0.0000         0.0000         0.2464         0.1139         0.0000

* Electronic eigenvalue no.  42:  1.3776304192655       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6449  |      0.0475         0.3720         0.1537         0.0000         0.0000         0.0718
 beta     0.3551  |      0.0000         0.0000         0.0000         0.3534         0.0016         0.0000

* Electronic eigenvalue no.  43:  1.3950102165687       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g022   L A1 B  g004   L B2 B  g211   L B2 B  g031
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5003  |      0.0599         0.0006         0.3316         0.0004         0.0516         0.0000         0.0000
 beta     0.4997  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0442         0.0002

Gross  | L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
-----------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0176         0.0004         0.0382
 beta  |   0.0113         0.2298         0.0009         0.2134         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  44:  1.3950102177043       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g040   L A1 B  g022   L A1 B  g004   L B2 B  g211
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5137  |      0.0116         0.0775         0.0002         0.0019         0.0294         0.0058         0.0000
 beta     0.4863  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0000         0.3090

Gross  | L B2 B  g031   L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
--------------------------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0000         0.1259         0.0038         0.2576
 beta  |   0.0022         0.0748         0.0074         0.0860         0.0070         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  45:  1.3950102184182       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g040   L A1 B  g022   L A1 B  g004   L B2 B  g211
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6458  |      0.0278         0.2254         0.0044         0.0128         0.0391         0.0116         0.0000
 beta     0.3542  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0000         0.0082

Gross  | L B2 B  g031   L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
--------------------------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0000         0.0857         0.1837         0.0553
 beta  |   0.0212         0.0088         0.0154         0.2697         0.0309         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  46:  1.3950102189558       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g040   L A1 B  g022   L A1 B  g004   L B2 B  g211
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5625  |      0.0023         0.0394         0.0066         0.0869         0.2740         0.0326         0.0000
 beta     0.4375  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0000         0.0196

Gross  | L B2 B  g031   L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
--------------------------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0000         0.0248         0.0661         0.0298
 beta  |   0.2302         0.1591         0.0014         0.0244         0.0027         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  47:  1.3978422922046       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g022   L A1 B  g004   L B2 B  g211   L B1 B  g301
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5004  |      0.0673         0.0006         0.3735         0.0004         0.0582         0.0000         0.0000
 beta     0.4996  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0002         0.2582

Gross  | L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g112
--------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0001         0.0002
 beta  |   0.0010         0.2401         0.0000         0.0000

* Electronic eigenvalue no.  48:  1.3978422932735       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g022   L A1 B  g004   L B2 B  g211   L B2 B  g031
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5012  |      0.0093         0.0013         0.0403         0.0006         0.0052         0.0000         0.0000
 beta     0.4988  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.3508         0.0019

Gross  | L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
-----------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.1376         0.0028         0.3042
 beta  |   0.0888         0.0317         0.0017         0.0239         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  49:  1.3978422940756       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g040   L A1 B  g022   L A1 B  g004   L B2 B  g211
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5534  |      0.0344         0.2647         0.0037         0.0066         0.0992         0.0235         0.0000
 beta     0.4466  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0000         0.0954

Gross  | L B2 B  g031   L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
--------------------------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0000         0.0585         0.0127         0.0501
 beta  |   0.0025         0.0164         0.0166         0.2838         0.0319         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  50:  1.3978422945893       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g040   L A1 B  g022   L A1 B  g004   L B2 B  g211
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6892  |      0.0141         0.1258         0.0040         0.0233         0.0004         0.0003         0.0000
 beta     0.3108  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0000         0.0080

Gross  | L B2 B  g031   L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
--------------------------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0000         0.1164         0.2890         0.1158
 beta  |   0.0539         0.0326         0.0107         0.1846         0.0209         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  51:  1.3978422950902       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g040   L A1 B  g022   L A1 B  g004   L B2 B  g211
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5335  |      0.0019         0.0362         0.0070         0.0970         0.3279         0.0398         0.0000
 beta     0.4665  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0000         0.0218

Gross  | L B2 B  g031   L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
--------------------------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0000         0.0049         0.0130         0.0058
 beta  |   0.2591         0.1796         0.0003         0.0051         0.0006         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  52:  1.5971818371859       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4969  |      0.3286         0.0009         0.0982         0.0000         0.0000         0.0000         0.0000
 beta     0.5031  |      0.0000         0.0000         0.0000         0.0464         0.0008         0.0278         0.1166

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0692
 beta  |   0.0012         0.3102         0.0000

* Electronic eigenvalue no.  53:  1.5971818386162       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3993  |      0.0043         0.0449         0.0071         0.0000         0.0000         0.0000         0.0000
 beta     0.6007  |      0.0000         0.0000         0.0000         0.2426         0.0101         0.1015         0.0342

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.3429
 beta  |   0.1970         0.0153         0.0000

* Electronic eigenvalue no.  54:  1.5971818394510       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3896  |      0.0099         0.2970         0.0661         0.0000         0.0000         0.0000         0.0000
 beta     0.6104  |      0.0000         0.0000         0.0000         0.0538         0.1605         0.2135         0.0206

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0165
 beta  |   0.1446         0.0173         0.0000

* Electronic eigenvalue no.  55:  1.6052770186569       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyzz   L B1 B  fxxx   L B1 B  fxyy
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5003  |      0.3827         0.0008         0.1164         0.0000         0.0000         0.0000         0.0000
 beta     0.4997  |      0.0000         0.0000         0.0000         0.0003         0.0002         0.1343         0.0010

Gross  | L B1 B  fxzz   L A2 B  fxyz
--------------------------------------
 alpha |   0.0000         0.0005
 beta  |   0.3640         0.0000

* Electronic eigenvalue no.  56:  1.6052770202949       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4787  |      0.0578         0.0019         0.0129         0.0000         0.0000         0.0000         0.0000
 beta     0.5213  |      0.0000         0.0000         0.0000         0.2747         0.0046         0.1657         0.0268

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.4060
 beta  |   0.0054         0.0441         0.0000

* Electronic eigenvalue no.  57:  1.6052770213369       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3150  |      0.0053         0.1224         0.0256         0.0000         0.0000         0.0000         0.0000
 beta     0.6850  |      0.0000         0.0000         0.0000         0.1296         0.0289         0.0043         0.0624

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.1616
 beta  |   0.4151         0.0447         0.0000

* Electronic eigenvalue no.  58:  1.6052770221165       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4202  |      0.0113         0.3320         0.0737         0.0000         0.0000         0.0000         0.0000
 beta     0.5798  |      0.0000         0.0000         0.0000         0.0526         0.1951         0.2870         0.0051

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0033
 beta  |   0.0357         0.0043         0.0000

* Electronic eigenvalue no.  59:  1.9115966181122       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  s   
--------------------------------------
 alpha    0.9999  |      0.9999
 beta     0.0001  |      0.0000

* Electronic eigenvalue no.  60:  2.8172606431704       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px     A1 B  _small
-----------------------------------------------------------------------------------
 alpha    0.3334  |      0.3333         0.0000         0.0000         0.0001
 beta     0.6666  |      0.0000         0.3333         0.3333         0.0000

* Electronic eigenvalue no.  61:  2.8273705744338       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px  
--------------------------------------------------------------------
 alpha    0.4320  |      0.4319         0.0000         0.0000
 beta     0.5680  |      0.0000         0.0083         0.5597

* Electronic eigenvalue no.  62:  2.8273705767919       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px  
--------------------------------------------------------------------
 alpha    0.2347  |      0.2347         0.0000         0.0000
 beta     0.7653  |      0.0000         0.6583         0.1069

* Electronic eigenvalue no.  63:  3.6749425345760       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.5388  |      0.2228         0.0030         0.1741         0.0000         0.0000         0.1388
 beta     0.4612  |      0.0000         0.0000         0.0000         0.0657         0.3955         0.0000

* Electronic eigenvalue no.  64:  3.6749425363355       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6612  |      0.0438         0.2636         0.0925         0.0000         0.0000         0.2612
 beta     0.3388  |      0.0000         0.0000         0.0000         0.3342         0.0045         0.0000

* Electronic eigenvalue no.  65:  3.6883163047700       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.5114  |      0.2748         0.0017         0.2330         0.0000         0.0000         0.0018
 beta     0.4886  |      0.0000         0.0000         0.0000         0.0003         0.4883         0.0000

* Electronic eigenvalue no.  66:  3.6883163070890       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6365  |      0.0761         0.0240         0.0146         0.0000         0.0000         0.5217
 beta     0.3635  |      0.0000         0.0000         0.0000         0.2532         0.1103         0.0000

* Electronic eigenvalue no.  67:  3.6883163083472       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy 
-----------------------------------------------------------------------------------------------------------------
 alpha    0.6521  |      0.0491         0.3742         0.1523         0.0000         0.0000         0.0765
 beta     0.3479  |      0.0000         0.0000         0.0000         0.3465         0.0013         0.0000

* Electronic eigenvalue no.  68:  3.9396356234456       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g022   L A1 B  g004   L B2 B  g211   L B2 B  g031
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5006  |      0.0600         0.0006         0.3316         0.0004         0.0515         0.0000         0.0000
 beta     0.4994  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0440         0.0002

Gross  | L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
-----------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0177         0.0004         0.0384
 beta  |   0.0111         0.2297         0.0009         0.2133         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  69:  3.9396356252998       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g040   L A1 B  g022   L A1 B  g004   L B2 B  g211
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5160  |      0.0117         0.0789         0.0002         0.0019         0.0300         0.0060         0.0000
 beta     0.4840  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0000         0.3084

Gross  | L B2 B  g031   L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
--------------------------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0000         0.1269         0.0041         0.2561
 beta  |   0.0021         0.0755         0.0073         0.0840         0.0067         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  70:  3.9396356264897       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g040   L A1 B  g022   L A1 B  g004   L B2 B  g211
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6427  |      0.0275         0.2235         0.0044         0.0126         0.0389         0.0116         0.0000
 beta     0.3573  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0000         0.0088

Gross  | L B2 B  g031   L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
--------------------------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0000         0.0843         0.1830         0.0567
 beta  |   0.0215         0.0086         0.0155         0.2717         0.0312         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  71:  3.9396356273704       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g040   L A1 B  g022   L A1 B  g004   L B2 B  g211
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5629  |      0.0023         0.0398         0.0066         0.0870         0.2735         0.0325         0.0000
 beta     0.4371  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0000         0.0198

Gross  | L B2 B  g031   L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
--------------------------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0000         0.0250         0.0664         0.0296
 beta  |   0.2301         0.1588         0.0014         0.0243         0.0028         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  72:  3.9446616798271       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g022   L A1 B  g004   L B2 B  g211   L B1 B  g301
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4994  |      0.0671         0.0006         0.3728         0.0004         0.0582         0.0000         0.0000
 beta     0.5006  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0003         0.2586

Gross  | L B1 B  g121   L B1 B  g103   L A2 B  g112
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0002
 beta  |   0.0010         0.2406         0.0000

* Electronic eigenvalue no.  73:  3.9446616816295       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g022   L A1 B  g004   L B2 B  g211   L B2 B  g031
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5020  |      0.0095         0.0013         0.0409         0.0006         0.0053         0.0000         0.0000
 beta     0.4980  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.3509         0.0020

Gross  | L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
-----------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.1383         0.0029         0.3031
 beta  |   0.0887         0.0313         0.0018         0.0233         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  74:  3.9446616829643       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g040   L A1 B  g022   L A1 B  g004   L B2 B  g211
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5559  |      0.0346         0.2665         0.0036         0.0068         0.0990         0.0234         0.0000
 beta     0.4441  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0000         0.0951

Gross  | L B2 B  g031   L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
--------------------------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0000         0.0592         0.0132         0.0494
 beta  |   0.0025         0.0165         0.0166         0.2818         0.0316         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  75:  3.9446616838099       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g040   L A1 B  g022   L A1 B  g004   L B2 B  g211
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6856  |      0.0138         0.1237         0.0040         0.0230         0.0004         0.0003         0.0000
 beta     0.3144  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0000         0.0080

Gross  | L B2 B  g031   L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
--------------------------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0000         0.1148         0.2880         0.1175
 beta  |   0.0545         0.0331         0.0107         0.1867         0.0213         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  76:  3.9446616846488       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  g400   L A1 B  g220   L A1 B  g202   L A1 B  g040   L A1 B  g022   L A1 B  g004   L B2 B  g211
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5347  |      0.0019         0.0364         0.0071         0.0972         0.3281         0.0398         0.0000
 beta     0.4653  |      0.0000         0.0000         0.0000         0.0000         0.0000         0.0000         0.0218

Gross  | L B2 B  g031   L B2 B  g013   L B1 B  g301   L B1 B  g121   L B1 B  g103   L A2 B  g310   L A2 B  g130   L A2 B  g112
--------------------------------------------------------------------------------------------------------------------------------
 alpha |   0.0000         0.0000         0.0000         0.0000         0.0000         0.0050         0.0132         0.0060
 beta  |   0.2585         0.1791         0.0003         0.0050         0.0006         0.0000         0.0000         0.0000

* Electronic eigenvalue no.  77:  4.4059685961186       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4974  |      0.3284         0.0009         0.0985         0.0000         0.0000         0.0000         0.0000
 beta     0.5026  |      0.0000         0.0000         0.0000         0.0458         0.0007         0.0280         0.1162

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0695
 beta  |   0.0011         0.3108         0.0000

* Electronic eigenvalue no.  78:  4.4059685981309       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4008  |      0.0042         0.0460         0.0074         0.0000         0.0000         0.0000         0.0000
 beta     0.5992  |      0.0000         0.0000         0.0000         0.2419         0.0097         0.1031         0.0341

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.3431
 beta  |   0.1954         0.0149         0.0000

* Electronic eigenvalue no.  79:  4.4059685993146       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3876  |      0.0102         0.2960         0.0655         0.0000         0.0000         0.0000         0.0000
 beta     0.6124  |      0.0000         0.0000         0.0000         0.0551         0.1610         0.2117         0.0211

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0159
 beta  |   0.1463         0.0171         0.0000

* Electronic eigenvalue no.  80:  4.4144868981457       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyzz   L B1 B  fxxx   L B1 B  fxyy
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5010  |      0.3841         0.0010         0.1153         0.0000         0.0000         0.0000         0.0000
 beta     0.4990  |      0.0000         0.0000         0.0000         0.0001         0.0003         0.1329         0.0007

Gross  | L B1 B  fxzz   L A2 B  fxyz
--------------------------------------
 alpha |   0.0000         0.0005
 beta  |   0.3649         0.0000

* Electronic eigenvalue no.  81:  4.4144869002807       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4664  |      0.0561         0.0011         0.0139         0.0000         0.0000         0.0000         0.0000
 beta     0.5336  |      0.0000         0.0000         0.0000         0.2803         0.0046         0.1697         0.0285

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.3953
 beta  |   0.0072         0.0431         0.0000

* Electronic eigenvalue no.  82:  4.4144869016440       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.3309  |      0.0065         0.1268         0.0253         0.0000         0.0000         0.0000         0.0000
 beta     0.6691  |      0.0000         0.0000         0.0000         0.1208         0.0271         0.0039         0.0611

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.1723
 beta  |   0.4109         0.0453         0.0000

* Electronic eigenvalue no.  83:  4.4144869027070       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  fxxz   L A1 B  fyyz   L A1 B  fzzz   L B2 B  fxxy   L B2 B  fyyy   L B2 B  fyzz   L B1 B  fxxx
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4160  |      0.0103         0.3283         0.0740         0.0000         0.0000         0.0000         0.0000
 beta     0.5840  |      0.0000         0.0000         0.0000         0.0558         0.1969         0.2832         0.0060

Gross  | L B1 B  fxyy   L B1 B  fxzz   L A2 B  fxyz
-----------------------------------------------------
 alpha |   0.0000         0.0000         0.0033
 beta  |   0.0382         0.0037         0.0000

* Electronic eigenvalue no.  84:  5.0841255963837       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  s   
--------------------------------------
 alpha    0.9999  |      0.9998
 beta     0.0001  |      0.0000

* Electronic eigenvalue no.  85:  6.7961680234837       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px     A1 B  _small
-----------------------------------------------------------------------------------
 alpha    0.3335  |      0.3332         0.0000         0.0000         0.0003
 beta     0.6665  |      0.0000         0.3332         0.3332         0.0000

* Electronic eigenvalue no.  86:  6.8023059580159       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px     A1 B  _small
-----------------------------------------------------------------------------------
 alpha    0.4321  |      0.4320         0.0000         0.0000         0.0001
 beta     0.5679  |      0.0000         0.0082         0.5595         0.0000

* Electronic eigenvalue no.  87:  6.8023059605100       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px     A1 B  _small
-----------------------------------------------------------------------------------
 alpha    0.2347  |      0.2345         0.0000         0.0000         0.0001
 beta     0.7653  |      0.0000         0.6583         0.1070         0.0000

* Electronic eigenvalue no.  88:  12.850302030220       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  s      A1 B  _small   B2 B  _small   B1 B  _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.  89:  17.252303098780       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px     A1 B  _small
-----------------------------------------------------------------------------------
 alpha    0.3337  |      0.3331         0.0000         0.0000         0.0006
 beta     0.6663  |      0.0000         0.3331         0.3331         0.0000

* Electronic eigenvalue no.  90:  17.258985647492       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px     A1 B  _small   B1 B  _small
--------------------------------------------------------------------------------------------------
 alpha    0.4374  |      0.4371         0.0000         0.0000         0.0002         0.0000
 beta     0.5626  |      0.0000         0.0071         0.5552         0.0000         0.0002

* Electronic eigenvalue no.  91:  17.258985649449       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px     A1 B  _small   B2 B  _small   A2 B  _small
-----------------------------------------------------------------------------------------------------------------
 alpha    0.2296  |      0.2292         0.0000         0.0000         0.0002         0.0000         0.0002
 beta     0.7704  |      0.0000         0.6592         0.1110         0.0000         0.0002         0.0000

* Electronic eigenvalue no.  92:  25.448834811980       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy    A1 B  _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5578  |      0.2320         0.0064         0.1612         0.0000         0.0000         0.1578         0.0003
 beta     0.4422  |      0.0000         0.0000         0.0000         0.0516         0.3900         0.0000         0.0000

Gross  | B1 B  _small
-----------------------
 alpha |   0.0000
 beta  |   0.0005

* Electronic eigenvalue no.  93:  25.448834813061       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy    A1 B  _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6417  |      0.0344         0.2600         0.1052         0.0000         0.0000         0.2418         0.0002
 beta     0.3583  |      0.0000         0.0000         0.0000         0.3480         0.0096         0.0000         0.0000

Gross  | B2 B  _small
-----------------------
 alpha |   0.0000
 beta  |   0.0005

* Electronic eigenvalue no.  94:  25.457158053925       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy    A1 B  _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.5086  |      0.2732         0.0017         0.2319         0.0000         0.0000         0.0015         0.0004
 beta     0.4914  |      0.0000         0.0000         0.0000         0.0004         0.4906         0.0000         0.0000

Gross  | B1 B  _small
-----------------------
 alpha |   0.0000
 beta  |   0.0004

* Electronic eigenvalue no.  95:  25.457158055074       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy    B2 B  _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6370  |      0.0773         0.0235         0.0156         0.0000         0.0000         0.5203         0.0000
 beta     0.3630  |      0.0000         0.0000         0.0000         0.2548         0.1077         0.0000         0.0003

Gross  | B1 B  _small   A2 B  _small
--------------------------------------
 alpha |   0.0000         0.0003
 beta  |   0.0002         0.0000

* Electronic eigenvalue no.  96:  25.457158055744       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  dxx    L A1 B  dyy    L A1 B  dzz    L B2 B  dyz    L B1 B  dxz    L A2 B  dxy    A1 B  _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.6539  |      0.0492         0.3745         0.1522         0.0000         0.0000         0.0776         0.0003
 beta     0.3461  |      0.0000         0.0000         0.0000         0.3443         0.0012         0.0000         0.0000

Gross  | B2 B  _small   B1 B  _small
--------------------------------------
 alpha |   0.0000         0.0000
 beta  |   0.0004         0.0002

* Electronic eigenvalue no.  97:  30.741380398780       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  s      A1 B  _small   B2 B  _small   B1 B  _small
-----------------------------------------------------------------------------------
 alpha    0.9993  |      0.9989         0.0004         0.0000         0.0000
 beta     0.0007  |      0.0000         0.0000         0.0004         0.0004

* Electronic eigenvalue no.  98:  47.148284731098       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px     A1 B  _small
-----------------------------------------------------------------------------------
 alpha    0.3344  |      0.3328         0.0000         0.0000         0.0015
 beta     0.6656  |      0.0000         0.3328         0.3328         0.0000

* Electronic eigenvalue no.  99:  47.169956996547       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px     A1 B  _small   B2 B  _small   B1 B  _small   A2 B  _small
--------------------------------------------------------------------------------------------------------------------------------
 alpha    0.4723  |      0.4715         0.0000         0.0000         0.0006         0.0000         0.0000         0.0002
 beta     0.5277  |      0.0000         0.0015         0.5255         0.0000         0.0001         0.0006         0.0000

* Electronic eigenvalue no. 100:  47.169956997760       (Occupation : f = 0.0000)           
============================================================================================

* Gross populations greater than 0.00010

Gross     Total   |    L A1 B  pz     L B2 B  py     L B1 B  px     A1 B  _small   B2 B  _small   A2 B  _small
-----------------------------------------------------------------------------------------------------------------
 alpha    0.1952  |      0.1942         0.0000         0.0000         0.0006         0.0000         0.0004
 beta     0.8048  |      0.0000         0.6642         0.1401         0.0000         0.0005         0.0000


*** Total gross population ***

Gross      Total    |    L A1 B  s      L A1 B  pz     L B2 B  py     L B1 B  px     A1 B  _small   B2 B  _small   B1 B  _small
--------------------------------------------------------------------------------------------------------------------------------
 total     5.00000  |      3.99937        0.33333        0.33333        0.33333        0.00023        0.00021        0.00021


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


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




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


 Transformation started at : Sun Jun  7 07:36:58 2020

* REACMO: Coefficients read from file DFCOEF - Total energy: -24.5366147892806481
* Heading :B DHF test calculations.                          Sun Jun  7 07:36:54 2020
     Energy selection of active orbitals :     -400.00 < Eps. <       500.00 with a mininum gap of     1.0000 au.
     Energy selection of active orbitals :     -400.00 < Eps. <       500.00 with a mininum gap of     1.0000 au.
     Energy selection of active orbitals :     -400.00 < Eps. <       500.00 with a mininum gap of     1.0000 au.
     Energy selection of active orbitals :     -400.00 < Eps. <       500.00 with a mininum gap of     1.0000 au.

* Orbital ranges for 4-index transformation:


 * Fermion ircop E1 

      Index 1  118 orbitals
          1    2    3    4    5    6    7    8    9   10   11   12
         13   14   15   16   17   18   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   76   77   78   79   80   81   82   83   84
         85   86   87   88   89   90   91   92   93   94   95   96
         97   98   99  100  101  102  103  104  105  106  107  108
        109  110  111  112  113  114  115  116  117  118

      Index 2  118 orbitals
          1    2    3    4    5    6    7    8    9   10   11   12
         13   14   15   16   17   18   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   76   77   78   79   80   81   82   83   84
         85   86   87   88   89   90   91   92   93   94   95   96
         97   98   99  100  101  102  103  104  105  106  107  108
        109  110  111  112  113  114  115  116  117  118

      Index 3  118 orbitals
          1    2    3    4    5    6    7    8    9   10   11   12
         13   14   15   16   17   18   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   76   77   78   79   80   81   82   83   84
         85   86   87   88   89   90   91   92   93   94   95   96
         97   98   99  100  101  102  103  104  105  106  107  108
        109  110  111  112  113  114  115  116  117  118

      Index 4  118 orbitals
          1    2    3    4    5    6    7    8    9   10   11   12
         13   14   15   16   17   18   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   76   77   78   79   80   81   82   83   84
         85   86   87   88   89   90   91   92   93   94   95   96
         97   98   99  100  101  102  103  104  105  106  107  108
        109  110  111  112  113  114  115  116  117  118

 (PAMTRA)  Orbitals read from DFCOEF

* Core orbital ranges for 2-index transformation:


 * Fermion ircop E1 

      No orbitals for index 1


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


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




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


 Transformation started at : Sun Jun  7 07:36:58 2020

* REACMO: Coefficients read from file DFCOEF - Total energy: -24.5366147892806481
* Heading :B DHF test calculations.                          Sun Jun  7 07:36:54 2020
     Energy selection of active orbitals :     -400.00 < Eps. <       500.00 with a mininum gap of     1.0000 au.
     Energy selection of active orbitals :     -400.00 < Eps. <       500.00 with a mininum gap of     1.0000 au.


 * Fermion ircop E1 

      Index 1  118 orbitals
          1    2    3    4    5    6    7    8    9   10   11   12
         13   14   15   16   17   18   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   76   77   78   79   80   81   82   83   84
         85   86   87   88   89   90   91   92   93   94   95   96
         97   98   99  100  101  102  103  104  105  106  107  108
        109  110  111  112  113  114  115  116  117  118

      Index 2  118 orbitals
          1    2    3    4    5    6    7    8    9   10   11   12
         13   14   15   16   17   18   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   76   77   78   79   80   81   82   83   84
         85   86   87   88   89   90   91   92   93   94   95   96
         97   98   99  100  101  102  103  104  105  106  107  108
        109  110  111  112  113  114  115  116  117  118


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


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




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


 Transformation started at : Sun Jun  7 07:36:58 2020

* REACMO: Coefficients read from file DFCOEF - Total energy: -24.5366147892806481
* Heading :B DHF test calculations.                          Sun Jun  7 07:36:54 2020

* REAFCK: Fock matrix read from file /home/yym/DIRAC_scratch_directory/yym/DIRAC_B_B_36323/DFFCK1
* Heading :B DHF test calculations.                          Sun Jun  7 07:36:16 2020


 Core energy (includes nuclear repulsion) :              0.0000000000
 - Electronic part :                                     0.0000000000
   - One-electron terms :                                0.0000000000
   - Two-electron terms :                                0.0000000000


 MOLFDIR file MRCONEE is written
 - Integral class 1 : (LL|??)
   - Beginning task   1 of   9 after      0. seconds and      0. CPU-seconds
   - Beginning task   2 of   9 after      0. seconds and      0. CPU-seconds
   - Beginning task   3 of   9 after      1. seconds and      1. CPU-seconds
   - Beginning task   4 of   9 after      2. seconds and      2. CPU-seconds
   - Beginning task   5 of   9 after      4. seconds and      4. CPU-seconds
   - Beginning task   6 of   9 after      7. seconds and      7. CPU-seconds
   - Beginning task   7 of   9 after     11. seconds and     11. CPU-seconds
   - Beginning task   8 of   9 after     17. seconds and     17. CPU-seconds
   - Beginning task   9 of   9 after     24. seconds and     24. CPU-seconds
 - Integral class 2 : (SS|??)
   - Beginning task  10 of  25 after     36. seconds and     36. CPU-seconds
   - Beginning task  11 of  25 after     37. seconds and     37. CPU-seconds
   - Beginning task  12 of  25 after     37. seconds and     37. CPU-seconds
   - Beginning task  13 of  25 after     39. seconds and     39. CPU-seconds
   - Beginning task  14 of  25 after     43. seconds and     43. CPU-seconds
   - Beginning task  15 of  25 after     45. seconds and     45. CPU-seconds
   - Beginning task  16 of  25 after     47. seconds and     47. CPU-seconds
   - Beginning task  17 of  25 after     58. seconds and     58. CPU-seconds
   - Beginning task  18 of  25 after     69. seconds and     69. CPU-seconds
   - Beginning task  19 of  25 after     75. seconds and     74. CPU-seconds
   - Beginning task  20 of  25 after     80. seconds and     80. CPU-seconds
   - Beginning task  21 of  25 after     97. seconds and     96. CPU-seconds
   - Beginning task  22 of  25 after    115. seconds and    115. CPU-seconds
   - Beginning task  23 of  25 after    129. seconds and    129. CPU-seconds
   - Beginning task  24 of  25 after    153. seconds and    152. CPU-seconds
   - Beginning task  25 of  25 after    179. seconds and    178. CPU-seconds
 Node    0 finished first half transformation       715602479 HT integrals written ( 66.90%,     15.99 GB)
 >>> CPU time used in 2HT_all is  8 minutes  3 seconds
 - Binary  file MDCINT was written.
* Screening statistics:
   (LL|LL)ints :   0.00%
   (SS|LL)ints :   0.00%
   (SS|SS)ints :   0.00%
   Total       :   0.00%

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

 Time in  First halftransformation          220.687 seconds
 Time in  Second halftransformation         483.438 seconds

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



 Total wall time used in PAMTRA :   00:11:48
 Total CPU  time used in PAMTRA (master only) :   00:11:47

 Transformation ended at : Sun Jun  7 07:48:46 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 **********
             *******************************************************


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


 
     Date and time (Linux)  : Sun Jun  7 07:48:46 2020
     Host name              : localhost.localdomain                   

>>>> Node 0, utime: 594, stime: 155, minflt: 24045, majflt: 0, nvcsw: 475, nivcsw: 3620, maxrss: 1333992
>>>> Total WALL time used in DIRAC: 12min31s
  
  Dynamical Memory Usage Summary for Master
  
  Mean allocation size (Mb) :      3289.66
  
  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
        2.03 Mb at subroutine butobs_no_work_+0x9a                       for buf in butobs                             
        2.03 Mb at subroutine butobs_no_work_+0x9a                       for buf in butobs                             
  
  Peak memory usage:     15627.03 MB
  Peak memory usage:       15.261 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/B
