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   License is going to expire in 1071 days  on Friday Septempber 13rd, 2019
   This copy of MOLCAS is licensed to  Carmen Sousa
                                                                                                   
                                              ^^^^^            M O L C A S                         
                                             ^^^^^^^           version 7.8 patchlevel 047           
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                           Copyright, all rights, reserved:                                        
                         Permission is hereby granted to use                                       
                but not to reproduce or distribute any part of this                                
             program. The use is restricted to research purposes only.                             
                            Lund University Sweden, 2010.                                          
                                                                                                   
 For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.  



   -------------------------------------------------------------------
  |                                                                   
  |   Project         = test000.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test000.input.13491
  |   Save outputs to = /home/g4rosendo/molcas
  |   Molcas          = /aplic/molcas/7.8_intel_10.1_mkl_10.1/
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |      MOLCAS_ISDEV = PRODUCTION          
  |       MOLCAS_CPUS = 8                   
  |      MOLCAS_COLOR = NO                  
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Fri Oct  7 14:24:41 2016 

++ ---------   Input file   ---------

 >export MOLCAS_PRINT=VERBOSE
  &GATEWAY
    coord
      2
    angstrom
    H  0.350000000  0.000000000  0.000000000
    H -0.350000000  0.000000000  0.000000000
    basis
    H.DZ....
  &SEWARD
  &SCF
    Title
    H2, DZ Basis set
  &RASSCF
    Title
    H2, DZ Basis set
    nActEl
      2  0 0
    Ras2
      1 1 0 0 0 0 0 0
  &ALASKA
  &SLAPAF
  &CASPT2

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

--- Start Module: gateway at Fri Oct  7 14:24:42 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                 MOLCAS executing module GATEWAY with 2000 MB of memory
                                              at 14:24:42 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
      Found SYMMETRY generators:  x y z          
 
 
 Basis Set     1 Label: H.DZ
 Basis set is read from library:basis_library 
 Basis Set Reference(s):
      H. Horn, Aug. 91                                                               
     H       (4s) -> [2s]                                                            
 
 
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the yz-plane  
                    Reflection in the xz-plane  
                    Reflection in the xy-plane  
 
 
                    Character Table for D2h
 
                             E   s(yz) s(xz) C2(z) s(xy) C2(y) C2(x)   i  
                    ag       1     1     1     1     1     1     1     1  
                    b3u      1    -1     1    -1     1    -1     1    -1  x
                    b2u      1     1    -1    -1     1     1    -1    -1  y
                    b1g      1    -1    -1     1     1    -1    -1     1  xy, Rz
                    b1u      1     1     1     1    -1    -1    -1    -1  z
                    b2g      1    -1     1    -1    -1     1    -1     1  xz, Ry
                    b3g      1     1    -1    -1    -1    -1     1     1  yz, Rx
                    au       1    -1    -1     1    -1     1     1    -1  I
 
      Basis set label:H.DZ..... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       4       2        X                  
 
       Label   Cartesian Coordinates / Bohr
 
 H1                 0.6614041436        0.0000000000        0.0000000000
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      H1               0.661404       0.000000       0.000000              0.350000       0.000000       0.000000
        2      H1              -0.661404       0.000000       0.000000             -0.350000       0.000000       0.000000
 
 
      Rigid rotor info:
         -----------------
 
 
 
                    Total mass (a) :   2.01565
 
                    Center of mass 
                          X          Y          Z   
                       0.00000    0.00000    0.00000
 
                    Reference system based on center of mass
                    Coordinates and Masses of Atoms, in au and a
                          X          Y          Z        Mass
                       0.66140    0.00000    0.00000    1.00782
                      -0.66140    0.00000    0.00000    1.00782
 
                    The Moment of Inertia Tensor / au
                                     X          Y        Z     
                    X            0.0000E+00
                    Y            0.0000E+00 0.1607E+04
                    Z            0.0000E+00 0.0000E+00 0.1607E+04
 
                    The Principal Axis and Moment of Inertia (au)
                    Eigenvalues :0.1607E+04 0.1607E+04 0.0000E+00
                                     X'         Y'       Z'    
                    Eigenvectors:
                    X            0.0000E+00 0.0000E+00 0.1000E+01
                    Y            0.1000E+01 0.0000E+00 0.0000E+00
                    Z            0.0000E+00 0.1000E+01 0.0000E+00
 
                    The Rotational Constants
                            (cm-1)            (GHz)
                             68.272         2046.756
                             68.272         2046.756
 
 
                    *******************************************
                    *                                         *
                    * R I G I D - R O T O R   A N A L Y S I S *
                    *                                         *
                    *******************************************
 
                    j(Max):  5
 
                    Rotor Type: Linear Rotor            
                    Asymmetry parameter: -1.000
                    Prolate = -1
                    Oblate  =  1
 
 
                    Rotational energies / cm-1
 
                    E(J= 0) =    0.000
 
                    E(J= 1) =  136.545
 
                    E(J= 2) =  409.635
 
                    E(J= 3) =  819.269
 
                    E(J= 4) = 1365.448
 
                    E(J= 5) = 2048.173
 
 
 
      Primitive basis info:
         ---------------------
 
 
 
                    *****************************************************
                    ******** Primitive Basis Functions (Valence) ********
                    *****************************************************
 
 
 Basis set:H.DZ.....                                                                       
 
                  Type         
                   s
           No.      Exponent    Contraction Coefficients
            1  0.130107010D+02   0.019682   0.000000
            2  0.196225720D+01   0.137965   0.000000
            3  0.444537960D+00   0.478319   0.000000
            4  0.121949620D+00   0.000000   1.000000
 
  Number of primitives                                     8
  Number of basis functions                                4
 
 
      SO/AO info:
       -----------
 
 
                    **************************************************
                    ******** Symmetry adapted Basis Functions ********
                    **************************************************
 
 
           Irreducible representation : ag 
           Basis function(s) of irrep:                                                                                 
 
 Basis Label        Type   Center Phase
   1   H1           1s        1     1      2     1
   2   H1           1s        1     1      2     1
 
           Irreducible representation : b3u
           Basis function(s) of irrep: x                                                                               
 
 Basis Label        Type   Center Phase
   3   H1           1s        1     1      2    -1
   4   H1           1s        1     1      2    -1
 
      Basis set specifications :
      Symmetry species        ag  b3u b2u b1g b1u b2g b3g au 
      Basis functions           2   2   0   0   0   0   0   0
 
 
            Nuclear Potential Energy              0.75596744 au
 
 
--- Stop Module:  gateway at Fri Oct  7 14:24:42 2016 /rc=0 ---
--- Start Module: seward at Fri Oct  7 14:24:42 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:24:42 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Two-Electron Repulsion integrals
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
                    Unitary symmetry adaptation
 
 
      SO/AO info:
       -----------
 
 
                    **************************************************
                    ******** Symmetry adapted Basis Functions ********
                    **************************************************
 
 
           Irreducible representation : ag 
           Basis function(s) of irrep:                                                                                 
 
 Basis Label        Type   Center Phase
   1   H1           1s        1     1      2     1
   2   H1           1s        1     1      2     1
 
           Irreducible representation : b3u
           Basis function(s) of irrep: x                                                                               
 
 Basis Label        Type   Center Phase
   3   H1           1s        1     1      2    -1
   4   H1           1s        1     1      2    -1
 
      Basis set specifications :
      Symmetry species        ag  b3u b2u b1g b1u b2g b3g au 
      Basis functions           2   2   0   0   0   0   0   0
 
 
            Nuclear Potential Energy              0.75596744 au
 
 
      Basis set specifications :
      Symmetry species         ag   b3u  b2u  b1g  b1u  b2g  b3g  au 
      Basis functions            2    2    0    0    0    0    0    0
 
 
  SEWARD will use a sorting area of   32768 Words(Real*8) in the first phase (=   4 bins).
  SEWARD will use a sorting area of      16 Words(Real*8) in the second phase.
 
 
 Integrals are written in MOLCAS2 format
 Number of integrals written on Disk =         43
 Number of nonzero integrals =        112
 Packing accuracy = 0.1000E-11
 Highest disk address written      2116
 Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk
 
  Input file to MOLDEN was generated!
 
 
  I/O statistics
  --------------
 
  Unit  Name          Xtent      pages      MBytes     pages      MBytes
                     (MBytes)     in          in        out        out  
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
   2   ONEINT          0.98       0.00       1.95       0.04      18.56
  11   RUNFILE         0.06       0.01       0.05       0.01       0.05
  22   RYSRW           0.39       0.01       0.06       0.00       0.00
  40   ORDINT          1.03       0.01       2.00       0.02       2.16
  50   TEMP01          0.50       0.00       0.50       0.01       0.52
  77   ONEINT          0.98       0.00       1.95       0.00       0.00
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  Total                           0.03       6.51       0.07      21.28
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 

 CPU times:
                            1
 k4                       0.00
 k2                       0.00
 Seward                   0.09
 Communication            0.00

 Elapsed times:
                            1
 k4                       0.00
 k2                       0.00
 Seward                   0.33
 Communication            0.00

 Task statistic:
                            1
 Tasks                       1.
 SO_ShlQ                     1.
 
--- Stop Module:  seward at Fri Oct  7 14:24:43 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:24:43 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:24:44 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                                                              
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:24:43 2016        
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                                     H2, DZ Basis set                                                      *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   H1         0.35000   0.00000   0.00000
       2   H1        -0.35000   0.00000   0.00000
      --------------------------------------------
      Nuclear repulsion energy =    0.755967
 
 
      Orbital specifications :
      Symmetry species               1   2   3   4   5   6   7   8
                                    ag b3u b2u b1g b1u b2g b3g  au
      Frozen orbitals                0   0   0   0   0   0   0   0
      Occupied orbitals              1   0   0   0   0   0   0   0
      Secondary orbitals             1   2   0   0   0   0   0   0
      Deleted orbitals               0   0   0   0   0   0   0   0
      Total number of orbitals       2   2   0   0   0   0   0   0
      Number of basis functions      2   2   0   0   0   0   0   0
 
      Molecular charge                           0.000
 
      SCF Algorithm: Conventional
      Minimized density differences are used
      Number of density matrices in core              400
      Maximum number of NDDO SCF iterations           400
      Maximum number of HF  SCF iterations            400
      Threshold for SCF energy change            0.10E-08
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.15E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: SCFORB
 
      Input vectors read from INPORB
      Orbital file label: *Guess orbitals                         
 
 
Convergence information
                                   SCF        iterations: Energy and convergence statistics
 
Iter     Tot. SCF       One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1     -1.10953766     -2.47844000      0.61293490  0.00E+00   0.14E+00*  0.77E-01*   0.84E+00   0.17E+01   NoneDa    0.
   2     -1.12233194     -2.53563585      0.65733647 -0.13E-01*  0.26E-01*  0.14E-01*   0.19E+00   0.42E-01   Damp      0.
   3     -1.12274989     -2.54402697      0.66530963 -0.42E-03*  0.24E-02*  0.14E-01*   0.43E-02   0.49E-02   QNRc2D    0.
   4     -1.12276488     -2.54554602      0.66681369 -0.15E-04*  0.58E-03*  0.50E-03*   0.38E-16   0.63E-16   QNRc2D    0.
   5     -1.12276546     -2.54590502      0.66717212 -0.58E-06*  0.50E-06   0.43E-06    0.14E-15   0.31E-15   QNRc2D    0.
   6     -1.12276546     -2.54590533      0.66717243 -0.43E-12   0.22E-06   0.70E-09    0.92E-16   0.77E-16   QNRc2D    0.
 
       Convergence after  6 Macro Iterations and  0 additional LS Iterations...
 
 
 
 This job can be restarted with the RESTART option!
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                                 -1.1227654600
      One-electron energy                              -2.5459053307
      Two-electron energy                               0.6671724265
      Nuclear repulsion energy                          0.7559674442
      Kinetic energy (interpolated)                     1.1300282878
      Virial theorem                                    0.9935728796
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000000007
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: ag 
 
          Orbital        1         2
          Energy       -0.6058    0.4683
          Occ. No.      2.0000    0.0000
 
        1 H1    1s      0.5978   -0.9749
        2 H1    1s      0.2214    1.0272

      Molecular orbitals for symmetry species 2: b3u
 
          Orbital        1
          Energy        0.2048
          Occ. No.      0.0000
 
        1 H1    1s     -0.1880
        2 H1    1s     -2.9276
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             H1    
      1s     1.0000
      Total  1.0000
 
      N-E    0.0000
 
      Total electronic charge=    2.000000
 
      Total            charge=    0.000000
 
      Mulliken Bond Order analysis
      ----------------------------
      Only bonds with order larger than 0.500 are printed
 
      Atom A -   Generator  Atom B -   Generator  Bond Order
        H1    :E           H1    :x             1.000
 

      Expectation values of various operators
 
 
      Molecular Properties:
         ---------------------
 
 


       0-st cartesian moments: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                                                                                                                          
 Total electronic            -2.00000000
 Total nuclear                2.00000000
 Total                        0.00000000


       1-st cartesian moments: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                             X               Y               Z                                                            
 Total electronic             0.00000000      0.00000000      0.00000000
 Total nuclear                0.00000000      0.00000000      0.00000000
 Total                        0.00000000      0.00000000      0.00000000
      Total                        0.00000000      0.00000000      0.00000000 Debye


       2-nd cartesian moments: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                            XX              XY              XZ              YY              YZ              ZZ            
 Total electronic            -2.01787261      0.00000000      0.00000000     -1.43475543      0.00000000     -1.43475543
 Total nuclear                0.87491088      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
 Total                       -1.14296173      0.00000000      0.00000000     -1.43475543      0.00000000     -1.43475543



      Cartesian  2-pole moment: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                            XX              XY              XZ              YY              YZ              ZZ            
 Total electronic            -0.58311718      0.00000000      0.00000000      0.29155859      0.00000000      0.29155859
 Total nuclear                0.87491088      0.00000000      0.00000000     -0.43745544      0.00000000     -0.43745544
 Total                        0.29179371      0.00000000      0.00000000     -0.14589685      0.00000000     -0.14589685

 
  Statistics and timing
  ---------------------
 
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
     Part of the program                              CPU    fraction
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  1) Input processing                         :      0.00      0.00
  2) Wave function optimization               :      0.01      0.10
       Line Search Iterations    (QNR steps)  :      0.00      0.00
    a ) calculation of the density            :      0.00      0.00
    b ) contraction with integrals            :      0.00      0.00
    c ) acceleration of convergence           :      0.00      0.00
          recursive BFGS         (QNR steps)  :      0.00      0.00
    d ) solution to Roothaan-Hall equations   :      0.00      0.00
    d') rotate MOs C with U      (QNR steps)  :      0.00      0.00
          U=exp(kap)                          :      0.00      0.00
            via Taylor expansion (sin/cos)    :      0.00      0.00
            via transformation to Schur basis :      0.00      0.00
    e') transf. Fck Mat. with C  (QNR steps)  :      0.00      0.00
    f ) other calculations                    :      0.00      0.00
  3) Final processing (generation of outputs) :      0.06      0.60
 
     T O T A L                                :      0.10
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 
 
  Input file to MOLDEN was generated!
 
 
  I/O statistics
  --------------
 
  Unit  Name          Xtent      pages      MBytes     pages      MBytes
                     (MBytes)     in          in        out        out  
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  11   RUNFILE         0.06       0.01       0.05       0.00       0.00
  22   DNSMAX          0.00       0.00       0.00       0.00       0.00
  23   TWOHAX          0.00       0.00       0.00       0.00       0.00
  29   SOYVEC          0.00       0.00       0.00       0.01       0.00
  34   DNSMAT          0.00       0.00       0.00       0.00       0.00
  35   TWOHAM          0.00       0.00       0.00       0.00       0.00
  36   GRADIENT        0.00       0.00       0.00       0.01       0.00
  37   SODGRAD         0.00       0.00       0.00       0.01       0.00
  38   SOXVEC          0.00       0.00       0.00       0.01       0.00
  39   SODELTA         0.00       0.00       0.00       0.01       0.00
  40   ORDINT          1.03       0.02       6.03       0.00       0.03
  77   ONEINT          0.98       0.00       1.95       0.00       0.00
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  Total                           0.03       8.03       0.04       0.03
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 

 CPU times:
                            1
 k4                       0.00
 k2                       0.00
 WfCtl                    0.07
 SCF                      0.07
 Communication            0.00

 Elapsed times:
                            1
 k4                       0.00
 k2                       0.00
 WfCtl                    0.15
 SCF                      0.23
 Communication            0.00

 Task statistic:
                            1
 Tasks                       0.
 SO_ShlQ                     0.
 Disksize                    0.
 
--- Stop Module:  scf at Fri Oct  7 14:24:44 2016 /rc=0 ---
*** 
--- Start Module: rasscf at Fri Oct  7 14:24:45 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSCF with 2000 MB of memory
                                              at 14:24:45 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
  Orbital specification was read from input.
 
      Header of the ONEINT file:
      --------------------------
                                                                                                                              
      Integrals generated by seward 4.2.0  , Fri Oct  7 14:24:43 2016                                                         
 
 
      OrdInt status: non-squared
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   H1         0.35000   0.00000   0.00000
       2   H1        -0.35000   0.00000   0.00000
      --------------------------------------------
      Nuclear repulsion energy =    0.755967
 
 
 
      Wave function specifications:
         -----------------------------
 
      Number of closed shell electrons           0
      Number of electrons in active shells       2
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals                0
      Number of active orbitals                  2
      Number of secondary orbitals               2
      Spin quantum number                      0.0
      State symmetry                             1
 
 
      Orbital specifications:
         -----------------------
 
      Symmetry species                           1   2   3   4   5   6   7   8
                                                ag b3u b2u b1g b1u b2g b3g  au
      Frozen orbitals                            0   0   0   0   0   0   0   0
      Inactive orbitals                          0   0   0   0   0   0   0   0
      Active orbitals                            1   1   0   0   0   0   0   0
      RAS1 orbitals                              0   0   0   0   0   0   0   0
      RAS2 orbitals                              1   1   0   0   0   0   0   0
      RAS3 orbitals                              0   0   0   0   0   0   0   0
      Secondary orbitals                         1   1   0   0   0   0   0   0
      Deleted orbitals                           0   0   0   0   0   0   0   0
      Number of basis functions                  2   2   0   0   0   0   0   0
 
      CI expansion specifications:
         ----------------------------
 
      Number of configuration state fnc.         2
      Number of determinants                     2
      Number of root(s) required                 1
      Root chosen for geometry opt.              1
      CI root used                               1
      highest root included in the CI            1
      max. size of the explicit Hamiltonian      2
 
      Optimization specifications:
         ----------------------------
 
      RASSCF algorithm: Conventional
      Maximum number of macro iterations       200
      Maximum number of SX iterations          100
      Threshold for RASSCF energy            0.100E-07
      Threshold for max MO rotation          0.100E+00
      Threshold for max BLB element          0.100E-03
      Level shift parameter                  0.500E+00
      Make Quasi-Newton update
      Orbitals from runfile: scf orbitals
      Detected SCF orbitals
      The MO-coefficients are taken from scf orbitals on runfile
 
      Total molecular charge    0.00
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                            Wave function  control section                                            *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
                          RASSCF iterations: Energy and convergence statistics
                          ----------------------------------------------------
 
      Iter CI   SX   CI       RASSCF       Energy    max ROT   max BLB   max BLB  Level Ln srch  Step   QN    Time(min)
          iter iter root      energy       change     param    element    value    shift minimum  type update     CPU
        1   1    3    1    -1.12542579    0.00E+00  -0.62E+00*   1   2 2  0.75E-02*  0.00   0.00     SX     NO      0.00
        2   1    3    1    -1.14031708   -0.15E-01* -0.84E-01    1   2 1  0.11E-01*  0.00   0.00     SX     NO      0.00
        3   1    3    1    -1.14099064   -0.67E-03* -0.37E-01    1   2 1  0.38E-02*  0.00   0.00     SX     NO      0.00
        4   1    3    1    -1.14110847   -0.12E-03* -0.16E-01    1   2 1  0.13E-02*  0.00   0.00     SX     NO      0.00
        5   1    3    1    -1.14112997   -0.21E-04* -0.12E-01    1   2 1  0.51E-03*  0.00   1.76     LS    YES      0.00
        6   1    3    1    -1.14113484   -0.49E-05* -0.39E-03    1   2 1 -0.11E-03*  0.00   1.02     QN    YES      0.00
        7   1    2    1    -1.14113485   -0.12E-07* -0.22E-04    1   2 1 -0.19E-04   0.00   1.13     QN    YES      0.00
        8   1    2    1    -1.14113485   -0.21E-09   0.14E-05    1   2 1 -0.33E-06   0.00   1.01     QN    YES      0.00
      Convergence after  8 iterations
        9   1    2    1    -1.14113485   -0.12E-12   0.14E-05    1   2 1 -0.37E-08   0.00   1.01     QN    YES      0.00
 
      ************************************************************************************************************************
                                                      Wave function printout:
                       occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
      ************************************************************************************************************************
 
      Note: transformation to natural orbitals
      has been made, which may change the order of the CSFs.
 
      printout of CI-coefficients larger than  0.05 for root  1
      energy=      -1.141135
      conf/sym  1 2     Coeff  Weight
             1  2 0   0.99445 0.98892
             2  0 2  -0.10524 0.01108
 
      Natural orbitals and occupation numbers for root  1
      sym 1:   1.977847
      sym 2:   0.022153
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                                    Final results                                                    *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
      Wave function specifications:
      -----------------------------
 
      Number of closed shell electrons           0
      Number of electrons in active shells       2
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals                0
      Number of active orbitals                  2
      Number of secondary orbitals               2
      Spin quantum number                      0.0
      State symmetry                             1
 
 
      Orbital specifications:
      -----------------------
 
      Symmetry species                           1   2   3   4   5   6   7   8
                                                ag b3u b2u b1g b1u b2g b3g  au
      Frozen orbitals                            0   0   0   0   0   0   0   0
      Inactive orbitals                          0   0   0   0   0   0   0   0
      Active orbitals                            1   1   0   0   0   0   0   0
      RAS1 orbitals                              0   0   0   0   0   0   0   0
      RAS2 orbitals                              1   1   0   0   0   0   0   0
      RAS3 orbitals                              0   0   0   0   0   0   0   0
      Secondary orbitals                         1   1   0   0   0   0   0   0
      Deleted orbitals                           0   0   0   0   0   0   0   0
      Number of basis functions                  2   2   0   0   0   0   0   0
 
 
      CI expansion specifications:
      ----------------------------
 
      Number of configuration state fnc.         2
      Number of determinants                     2
      Number of root(s) required                 1
      CI root used                               1
      highest root included in the CI            1
      Root passed to geometry opt.               1
 
 
      Final optimization conditions:
      ------------------------------
 
      Average CI energy                              -1.14113485
      RASSCF energy for state  1                     -1.14113485
      Super-CI energy                                 0.00000000
      RASSCF energy change                            0.00000000
      Max change in MO coefficients              -0.503E-05
      Max non-diagonal density matrix element     0.135E-05
      Maximum BLB matrix element                 -0.370E-08
      (orbital pair   1,   2 in symmetry   1)
      Norm of electronic gradient            0.406E-08
 
 
      Final state energy(ies):
      ------------------------
 
      RASSCF root number  1 Total energy =         -1.14113485
 
 
      Molecular orbitals:
         -------------------
 
      Pseudonatural active orbitals and approximate occupation numbers
 
 
 
 
      Molecular orbitals for symmetry species 1: ag 
 
 
      Orbital            1
      Energy        0.0000
      Occ. No.      1.9778
 
    1 H1    1s      0.6049
    2 H1    1s      0.2138
 
 
 
      Molecular orbitals for symmetry species 2: b3u
 
 
      Orbital            1
      Energy        0.0000
      Occ. No.      0.0222
 
    1 H1    1s     -1.4965
    2 H1    1s     -0.3141

      Von Neumann Entropy (Root  1) =  0.08785
 

      Mulliken population Analysis for root number: 1
      -----------------------------------------------
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             H1    
      1s     1.0000
      Total  1.0000
 
      N-E    0.0000
 
      Total electronic charge=    2.000000
 
      Total            charge=    0.000000
 
      Mulliken Bond Order analysis
      ----------------------------
      Only bonds with order larger than 0.500 are printed
 
      Atom A -   Generator  Atom B -   Generator  Bond Order
        H1    :E           H1    :x             0.958
 
 

      Expectation values of various properties for root number:  1
      -----------------------------------------------------------
 
 
 
      Molecular Properties:
         ---------------------
 
 


       0-st cartesian moments: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                                                                                                                          
 Total electronic            -2.00000000
 Total nuclear                2.00000000
 Total                        0.00000000


       1-st cartesian moments: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                             X               Y               Z                                                            
 Total electronic             0.00000000      0.00000000      0.00000000
 Total nuclear                0.00000000      0.00000000      0.00000000
 Total                        0.00000000      0.00000000      0.00000000
      Total                        0.00000000      0.00000000      0.00000000 Debye


       2-nd cartesian moments: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                            XX              XY              XZ              YY              YZ              ZZ            
 Total electronic            -2.00613500      0.00000000      0.00000000     -1.40347719      0.00000000     -1.40347719
 Total nuclear                0.87491088      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
 Total                       -1.13122412      0.00000000      0.00000000     -1.40347719      0.00000000     -1.40347719



      Cartesian  2-pole moment: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                            XX              XY              XZ              YY              YZ              ZZ            
 Total electronic            -0.60265780      0.00000000      0.00000000      0.30132890      0.00000000      0.30132890
 Total nuclear                0.87491088      0.00000000      0.00000000     -0.43745544      0.00000000     -0.43745544
 Total                        0.27225308      0.00000000      0.00000000     -0.13612654      0.00000000     -0.13612654

 
  Input file to MOLDEN was generated!
 
      Average orbitals are written to the RASORB           file
      Natural orbitals for root   1 are written to the RASORB.1         file
      Spin density orbitals for root   1 are written to the SPDORB.1         file
 
 
  Timings
  -------
 
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
                                                    time    fraction
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  1) Input section                         :        0.01        0.12
     - Input processing                    :        0.01        0.12
     - Create GUGA tables                  :        0.00        0.00
     - Create determinant tables           :        0.00        0.00
  2) Wave function optimization            :        0.03        0.38
     - transformation section              :        0.01        0.13
       . AO=>MO integral transformation    :        0.00        0.00
       . Fock-matrix generation            :        0.00        0.00
     - CI optimization                     :        0.01        0.12
       . construct Hdiag                   :        0.00        0.00
       . construct Hsel                    :        0.00        0.00
       . Davidson diagonalization          :        0.00        0.00
         .. sigma vector generation        :        0.00        0.00
         .. HCSCE                          :        0.00        0.00
         .. page_in/page_out               :        0.00        0.00
       . density matrix generation         :        0.01        0.12
     - orbital optimization                :        0.00        0.00
  3) Output section                        :        0.04        0.50
     - Create/update the file RELAX        :        0.01        0.13
     - Create/update the file RUNFILE      :        0.00        0.00
     - Create/update the file JOBIPH       :        0.03        0.38
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
     Total                                 :        0.08        1.00
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 
 
  I/O statistics
  --------------
 
  Unit  Name          Xtent      pages      MBytes     pages      MBytes
                     (MBytes)     in          in        out        out  
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  11   RUNFILE         0.05       0.01       0.05       0.00       0.00
  13   TRAINT          0.00       0.01       0.00       0.01       0.00
  15   JOBIPH          0.57       0.06       0.54       0.13       4.29
  27   TEMP02          0.01       0.02       0.00       0.03       0.00
  37   TEMP01          0.00       0.00       0.00       0.00       0.00
  40   ORDINT          1.03       0.05      12.03       0.00       0.00
  77   ONEINT          0.98       0.15      95.71       0.00       0.00
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  Total                           0.29     108.33       0.17       4.29
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 
 
--- Stop Module:  rasscf at Fri Oct  7 14:24:45 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:24:46 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module ALASKA with 2000 MB of memory
                                              at 14:24:46 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
                     Threshold for contributions to the gradient: .100E-06
 
 
                    ********************************************
                    * Symmetry Adapted Cartesian Displacements *
                    ********************************************
 
 
           Irreducible representation : ag 
           Basis function(s) of irrep:                                                                                 
 
 Basis Label        Type   Center Phase
   1   H1           x         1     1      2    -1
 
           Irreducible representation : b3u
           Basis function(s) of irrep: x                                                                               
 
 Basis Label        Type   Center Phase
   2   H1           x         1     1      2     1
 
           Irreducible representation : b2u
           Basis function(s) of irrep: y                                                                               
 
 Basis Label        Type   Center Phase
   3   H1           y         1     1      2     1
 
           Irreducible representation : b1g
           Basis function(s) of irrep: xy, Rz                                                                          
 
 Basis Label        Type   Center Phase
   4   H1           y         1     1      2    -1
 
           Irreducible representation : b1u
           Basis function(s) of irrep: z                                                                               
 
 Basis Label        Type   Center Phase
   5   H1           z         1     1      2     1
 
           Irreducible representation : b2g
           Basis function(s) of irrep: xz, Ry                                                                          
 
 Basis Label        Type   Center Phase
   6   H1           z         1     1      2    -1
 
                     No automatic utilization of translational and rotational invariance of the energy is employed.
 
 Conventional ERI gradients!
 
 Wavefunction type: CASSCF  
 
 A total of 1792. entities were prescreened and 1666. were kept.
 
 **************************************************
 *                                                *
 *              Molecular gradients               *
 *                                                *
 **************************************************
 
                Irreducible representation: ag 
 
                H1         x                -0.5832885E-01
 
 
  I/O statistics
  --------------
 
  Unit  Name          Xtent      pages      MBytes     pages      MBytes
                     (MBytes)     in          in        out        out  
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  11   RUNFILE         0.05       0.01       0.05       0.01       0.05
  22   RYSRW           0.39       0.01       0.06       0.00       0.00
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  Total                           0.02       0.10       0.01       0.05
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 

 CPU times:
                            1
 Drvk2                    0.00
 Drvh1                    0.01
 Drvg1                    0.00
 DrvDFT                   0.00
 DrvRI                    0.00
 Alaska                   0.01
 Communication            0.00

 Elapsed times:
                            1
 Drvk2                    0.00
 Drvh1                    0.00
 Drvg1                    0.00
 DrvDFT                   0.00
 DrvRI                    0.00
 Alaska                   0.10
 Communication            0.00

 Task statistic:
                            1
 Tasks                       1.
 SO_ShlQ                     1.
 NPass                       0.
 
--- Stop Module:  alaska at Fri Oct  7 14:24:46 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:24:47 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SLAPAF with 2000 MB of memory
                                              at 14:24:47 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
      Slapaf input parameters:
          ------------------------
 
 
 
 Max iterations:                            2000
 Convergence test a la Schlegel.
 Convergence criterion on gradient/para.<=: 0.3E-03
 Convergence criterion on step/parameter<=: 0.3E-03
 Convergence criterion on energy change <=: 0.1E-05
 Max norm of step:     0.30E+00
 
 Line search is performed
 
 
 -Optimization for minimum.
  Optimization method: RS-RFO.
 
 -Initial Hessian guessed by Hessian Model Function (HMF).
  HMF augmented with weak interactions.
 
 -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno
  Max number of points in Hessian update:  5
 
 -Relaxation will be done in nonredundant internal coordinates, based on
  force constant weighted redundant internal coordinates.
 
 
 Header from ONEINT:
 *************
 *           *
 *           *
 *           *
 *           *
 *************
 


 Symmetry Distinct Nuclear Coordinates / bohr

     ATOM                     X                   Y                   Z

     H1               0.6614041436        0.0000000000        0.0000000000
Internal coordinate section
 
********************************************************************************
  Auto-Defined Internal coordinates
--------------------------------------------------------------------------------
  Primitive Internal Coordinates:
b001 = Bond H1 H1(X)                                                            
  Internal Coordinates:
q001 = 1.00000000 b001                                                          
********************************************************************************
 
  Number of redundant coordinates:                     1
 
 
 ******************************************
 * Statistics of the internal coordinates *
 ******************************************
 Translations and Rotations:         0
 Bonds                     :         1
 Angles                    :         0
 Torsions                  :         0
 Out-of-plane angles       :         0
 


 Cartesian forces which will be relaxed hartree/bohr

     ATOM                     X                   Y                   Z

     H1               0.0583288497        0.0000000000        0.0000000000
 
 ****************************
 * Value of internal forces *
 ----------------------------
 nrc001     0.05833
 
 
 
  *** Updating the molecular Hessian ***
 
 
 No update of Hessian on the first iteration
 
 
 *****************************************************************
 * Eigenvalues and Eigenvectors of the Hessian                   *
 *****************************************************************
 
                       1
 Eigenvalues     0.483931
 
 b001            1.000000
 
 
  Force constant matrix                                       
  mat. size =     1x    1
 0.483930937E+00
 
 -- First iteration no line search
 
 
 RS-RF Optimization
  Iter   alpha   Sqrt(dqdq) StepMax   EigVal
    1   1.00000   0.11883   0.30000  -0.00693
 
 Rational Function Optimization, Lambda= -6.931182038866582E-003
 
 
 Norm of the Step -->  0.118829397053710      <--
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1     -1.14113485  0.00000000 0.082489 0.058329 nrc001   0.118829  nrc001       -1.14460044 RS-RFO  None    0  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.5941E-01  0.1200E-02     No    + 0.8249E-01  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.5941E-01  0.1800E-02     No    + 0.5833E-01  0.4500E-03     No    +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  H1               0.720819        0.000000        0.000000
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  H1               0.381441        0.000000        0.000000
 
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 H1            2 H1    
    1 H1       0.000000
    2 H1       1.441638        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 H1            2 H1    
    1 H1       0.000000
    2 H1       0.762882        0.000000
 
                **************************************************
                * Radius of hypersphere / au*amu**(1/2)/amu(1/2) *
                **************************************************
                                     0.0594
 

 CPU times:
                            1

 Elapsed times:
                            1

 Task statistic:
                            1
 
--- Stop Module:  slapaf at Fri Oct  7 14:24:47 2016 /rc=0 ---
*** 
--- Start Module: caspt2 at Fri Oct  7 14:24:48 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module CASPT2 with 2000 MB of memory
                                              at 14:24:48 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      Header of the ONEINT file:
      --------------------------
                                                                                                                              
      Integrals generated by seward 4.2.0  , Fri Oct  7 14:24:43 2016                                                         
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   H1         0.35000   0.00000   0.00000
       2   H1        -0.35000   0.00000   0.00000
      --------------------------------------------
      Nuclear repulsion energy =    0.755967
 
 
 
      Wave function specifications:
      -----------------------------
 
      Number of closed shell electrons           0
      Number of electrons in active shells       2
      Max number of holes in RAS1 space          0
      Max number of electrons in RAS3 space      0
      Number of inactive orbitals                0
      Number of active orbitals                  2
      Number of secondary orbitals               2
      Spin quantum number                      0.0
      State symmetry                             1
      Number of configuration state fnc.         2
      Number of root(s) available                1
      Root passed to geometry opt.               1
      A file JOBMIX will be created.
      This is a CASSCF reference function
 
 
      Orbital specifications:
      -----------------------
 
      Symmetry species                           1   2   3   4   5   6   7   8
                                                ag b3u b2u b1g b1u b2g b3g  au
      Frozen orbitals                            0   0   0   0   0   0   0   0
      Inactive orbitals                          0   0   0   0   0   0   0   0
      Active orbitals                            1   1   0   0   0   0   0   0
      Secondary orbitals                         1   1   0   0   0   0   0   0
      Deleted orbitals                           0   0   0   0   0   0   0   0
      Number of basis functions                  2   2   0   0   0   0   0   0
 
 
      Type of  Fock operator to use: STANDARD
      Type of HZERO operator to use: STANDARD IPEA           
      The CANONICAL keyword was not used in the RASSCF program.
      Therefore, input orbitals should be transformed.
      The input orbitals and the CI vector will be transformed.
 
--------------------------------------------------------------------------------
 Estimated memory requirements:
  POLY3 :                   100056
  MKRHS :                   100026
  SIGMA :                   100414
  DIADNS:                        4
  PRPCTL:                   100448
 Available workspace:    262142233
 
********************************************************************************
 Multistate initialization phase begins for group   1
--------------------------------------------------------------------------------
 TRAONE OrdInt status: non-squared
--------------------------------------------------------------------------------
  Multi-state initialization phase finished.
********************************************************************************
Compute H0 matrices for state   1
--------------------------------------------------------------------------------
  The internal wave function representation has been changed to use quasi-canoni
 cal orbitals:
  those which diagonalize the Fock matrix within inactive-inactive,
  active-active and virtual-virtual submatrices.
 
 
      Molecular orbitals:
         -------------------
 
      Title:  Quasi-canonical orbitals
 

      Molecular orbitals for symmetry species 1: ag 
 
          Orbital        1         2
          Energy       -0.5981    0.4696
 
        1 H1    1s      0.6049   -0.9704
        2 H1    1s      0.2138    1.0288

      Molecular orbitals for symmetry species 2: b3u
 
          Orbital        1         2
          Energy        0.6711    0.6155
 
        1 H1    1s     -1.4965    1.1430
        2 H1    1s     -0.3141   -3.7156
 
 
  With new orbitals, the CI array is:
--------------------------------------------------------------------------------
 CI COEFFICIENTS LARGER THAN 0.50D-01
  Occupation of active orbitals, and spin coupling
  of open shells. (u,d: Spin up or down).
  SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
   Conf   SGUGA info Occupation       Coef       Weight                         
  
      1 ( 1:1:  1/  1)    2 0            0.994446         0.988924
      2 ( 3:1:  1/  1)    0 2           -0.105245         0.011076
 
 TRAONE OrdInt status: non-squared
--------------------------------------------------------------------------------
  H0 matrices have been computed.
 
********************************************************************************
  CASPT2 EQUATION SOLUTION
--------------------------------------------------------------------------------
  Find transformation matrices to eigenbasis of block-diagonal part of H0.
  Eliminate linear dependency. Thresholds for:
   Initial squared norm  :  0.1000E-09
   Eigenvalue of scaled S:  0.1000E-07
 
  Condition numbers are computed after diagonal scaling and after removal of
  linear dependency. Resulting sizes, condition numbers, and times:
 
  Case VJTU    
    Size:           4           4           0           0           0           0           0           0
 Reduced:           0           0           0           0           0           0           0           0
 Cond nr:     0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0
 
  Case VJTIP   
    Size:           2           1           0           0           0           0           0           0
 Reduced:           0           0           0           0           0           0           0           0
 Cond nr:     0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0
 
  Case VJTIM   
    Size:           0           1           0           0           0           0           0           0
 Reduced:           0           0           0           0           0           0           0           0
 Cond nr:     0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0
 
  Case ATVX    
    Size:           4           4           0           0           0           0           0           0
 Reduced:           1           1           0           0           0           0           0           0
 Cond nr:     0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0
 
  Case AIVX    
    Size:           4           4           0           0           0           0           0           0
 Reduced:           0           0           0           0           0           0           0           0
 Cond nr:     0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0
 
  Case VJAIP   
    Size:           1           1           0           0           0           0           0           0
 Reduced:           0           0           0           0           0           0           0           0
 Cond nr:     0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0
 
  Case VJAIM   
    Size:           1           1           0           0           0           0           0           0
 Reduced:           0           0           0           0           0           0           0           0
 Cond nr:     0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0
 
  Case BVATP   
    Size:           2           1           0           0           0           0           0           0
 Reduced:           1           0           0           0           0           0           0           0
 Cond nr:     0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0
 
  Case BVATM   
    Size:           0           1           0           0           0           0           0           0
 Reduced:           0           0           0           0           0           0           0           0
 Cond nr:     0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0
 
  Case BJATP   
    Size:           1           1           0           0           0           0           0           0
 Reduced:           0           0           0           0           0           0           0           0
 Cond nr:     0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0
 
  Case BJATM   
    Size:           1           1           0           0           0           0           0           0
 Reduced:           0           0           0           0           0           0           0           0
 Cond nr:     0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0
 CPU Sum:         0.0         0.0         0.0         0.0         0.0         0.0         0.0         0.0
  Total nr of CASPT2 parameters:
   Before reduction:          14
   After  reduction:           4
 
 The contributions to the second order correlation energy in atomic units.
-----------------------------------------------------------------------------------------------------------------------------
  IT.      VJTU        VJTI        ATVX        AIVX        VJAI        BVAT        BJAT        BJAI        TOTAL       RNORM  
-----------------------------------------------------------------------------------------------------------------------------
   1     0.000000    0.000000    0.000000    0.000000    0.000000   -0.002704    0.000000    0.000000   -0.002704    0.001083
   2     0.000000    0.000000    0.000000    0.000000    0.000000   -0.002713    0.000000    0.000000   -0.002713    0.000022
-------------------------------------------------------------------------------------------------------------------
 
  FINAL CASPT2 RESULT:
 
  Correlation energy /Case, /Symm, and sums:
 VJTU      0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 VJTIP     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 VJTIM     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 ATVX      0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 AIVX      0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 VJAIP     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 VJAIM     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 BVATP    -0.00271277  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 -0.00271277
 BVATM     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 BJATP     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 BJATM     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 BJAIP     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 BJAIM     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 Summed:  -0.00271277  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 -0.00271277
 
      Reference energy:          -1.1411348522
      E2 (Non-variational):      -0.0027127728
      E2 (Variational):          -0.0027127662
      Total energy:              -1.1438476184
      Residual norm:              0.0000001943
      Reference weight:           0.99879
 
      Contributions to the CASPT2 correlation energy
      Active & Virtual Only:         -0.0027127728
      One Inactive Excited:           0.0000000000
      Two Inactive Excited:           0.0000000000
 
 
----------------------------------------------------------------------------------------------------
 Report on small energy denominators, large coefficients, and large energy contributions.
Denominators, etc.
  The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions
  and makes H0 diagonal within type.
  DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation.
  RHS VALUE  : Right-Hand Side of CASPT2 Eqs.
  COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function.
 Thresholds used:
         Denominators: 0.3000
         Coefficients: 0.0250
 Energy contributions: 0.0050
 
CASE  SYMM ACTIVE-MIX  NON-ACTIVE INDICES          DENOMINATOR     RHS VALUE       COEFFICIENT     CONTRIBUTION
BVATP    1  Mu1.0001  Se1.002 Se1.002               2.23232697     -0.07576923      0.03394328     -0.00257186
 
********************************************************************************
  CASPT2 PROPERTY SECTION
--------------------------------------------------------------------------------
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Computing approximated density.                                      ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
  The active/active submatrices of the density
  matrix is roughly approximated only.
 
  The CASPT2 orbitals are computed as natural orbitals of a density matrix
  defined as:
   D = (D0 + D1 + D2)/<PSI|PSI> (Default option)
 where D0..D2 are zeroth..2nd order contributions
 and |PSI> is the total wave function.
 A new RasOrb file named PT2ORB is prepared.
 
 
      Molecular orbitals:
         -------------------
 
      Title: Output orbitals from CASPT2
 

      Molecular orbitals for symmetry species 1: ag 
 
          Orbital        1         2
          Occ. No.      1.9755    0.0023
 
        1 H1    1s      0.6051   -0.9703
        2 H1    1s      0.2136    1.0288

      Molecular orbitals for symmetry species 2: b3u
 
          Orbital        1
          Occ. No.      0.0221
 
        1 H1    1s     -1.4810
        2 H1    1s     -0.3641
 
 
 
      Mulliken population Analysis:
      -----------------------------
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             H1    
      1s     1.0000
      Total  1.0000
 
      N-E    0.0000
 
      Total electronic charge=    2.000000
 
      Total            charge=    0.000000
 
      Mulliken Bond Order analysis
      ----------------------------
      Only bonds with order larger than 0.500 are printed
 
      Atom A -   Generator  Atom B -   Generator  Bond Order
        H1    :E           H1    :x             0.955
 
 
      Expectation values of various properties:
      -----------------------------------------
 
 
      Molecular Properties:
         ---------------------
 
 


       0-st cartesian moments: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                                                                                                                          
 Total electronic            -2.00000000
 Total nuclear                2.00000000
 Total                        0.00000000


       1-st cartesian moments: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                             X               Y               Z                                                            
 Total electronic             0.00000000      0.00000000      0.00000000
 Total nuclear                0.00000000      0.00000000      0.00000000
 Total                        0.00000000      0.00000000      0.00000000
      Total                        0.00000000      0.00000000      0.00000000 Debye


       2-nd cartesian moments: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                            XX              XY              XZ              YY              YZ              ZZ            
 Total electronic            -2.01126714      0.00000000      0.00000000     -1.40796369      0.00000000     -1.40796369
 Total nuclear                0.87491088      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
 Total                       -1.13635626      0.00000000      0.00000000     -1.40796369      0.00000000     -1.40796369



      Cartesian  2-pole moment: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                            XX              XY              XZ              YY              YZ              ZZ            
 Total electronic            -0.60330345      0.00000000      0.00000000      0.30165173      0.00000000      0.30165173
 Total nuclear                0.87491088      0.00000000      0.00000000     -0.43745544      0.00000000     -0.43745544
 Total                        0.27160743      0.00000000      0.00000000     -0.13580372      0.00000000     -0.13580372

 
  Total CASPT2 energies:
      CASPT2 Root  1     Total energy:     -1.14384762
 
      ********************************************************************************
      CASPT2 TIMING INFO:             CPU(s)          I/O(s)  
        Inizialization                    0.01            0.02
        CASPT2 equations                  0.01            0.20
        Properties                        0.02            0.10
        Gradient/MS coupling              0.00            0.00
       Total time                         0.04            0.32
 
  A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED.
********************************************************************************
 
  The CI coefficients for the MIXED state nr.   1
--------------------------------------------------------------------------------
 CI COEFFICIENTS LARGER THAN 0.50D-01
  Occupation of active orbitals, and spin coupling
  of open shells. (u,d: Spin up or down).
  SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
   Conf   SGUGA info Occupation       Coef       Weight                         
  
      1 ( 1:1:  1/  1)    2 0            0.994446         0.988924
      2 ( 3:1:  1/  1)    0 2           -0.105245         0.011076
 
 
  I/O statistics
  --------------
 
  Unit  Name          Xtent      pages      MBytes     pages      MBytes
                     (MBytes)     in          in        out        out  
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  10   LUCIEX          0.00       0.00       0.00       0.00       0.00
  11   JOBMIX          0.56       0.00       0.00       0.03       0.54
  12   RUNFILE         7.92       0.01       0.05       0.01       0.05
  15   JOBIPH          0.56       0.03       0.08       0.00       0.00
  16   MOLONE          0.04       0.01       0.00       0.01       0.00
  20   ORDINT          1.03       0.01       2.53       0.00       0.03
  30   DRARR           0.00       0.00       0.00       0.00       0.00
  50   LUHLF1          0.04       0.34       0.01       0.24       0.00
  60   LUHLF2          0.16       0.20       0.01       0.03       0.00
  70   LUHLF3          0.12       0.05       0.03       0.03       0.02
  77   ONEINT          0.98       0.00       1.95       0.00       0.00
  80   MOLINT          1.92       0.04       0.09       0.03       0.12
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  Total                           0.69       4.75       0.38       0.76
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 
 
 
  Memory allocation map at Finish
  ---------------------
 
  FldNam   VarTyp            ID            Length             iPos
  - - - - - - - - - - - - - - - - - - - - - - - - -
  LCI       REAL             49                  2            2638742
  - - - - - - - - - - - - - - - - - - - - - - - - -
--- Stop Module:  caspt2 at Fri Oct  7 14:24:48 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:24:48 2016 /rc=0 ---
--- Module auto spent 7 seconds