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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         = test010.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test010.input.13286
  |   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 14:26:33 2016 

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

 >export MOLCAS_PRINT=VERBOSE
  &SEWARD  &END
    Title
    HCl molecule
    Symmetry
    X Y
    Basis set
    Cl.ECP.HW.3s3p.2s2p.7e-LANL2DZ.
    Cl     0.00000   0.00000   2.40000
    End of basis
    Basis set
    H.ANO-L...3s2p.
    H      0.00000   0.00000   0.00000
    End of basis
    ECPShow
  &FFPT &END
    TITLE
    Add a small electric field in the z direction
    DIPO
    Z 0.001
  &SCF &END
    Title
    HCl molecule
    Occupied
      2 1 1 0
  &MBPT2 &END
    Title
    HCl molecule
    Deleted
      0 0 0 0
  &RASSCF &END
    Title
    HCl molecule
    Symmetry
      1
    Spin
      1
    nActEl
      6 0 0
    CIroot
      1 1
      1
    Inactive
      1 0 0 0
    Ras2
      2 2 2 0
    LumOrb
    Thrs
      1.0E-10 1.0E-7 1.0E-7
    Iter
      50,25
  &CASPT2 &END
    Title
    HCl
    MaxIterations
      20
    IPEA
      0.0
 >>LINK $Project.ScfOrb INPORB
  &SEWARD  &END
    Title
    HCl molecule
    Symmetry
    X Y
    Basis set
    Cl.ECP.HW.3s3p.2s2p.7e-LANL2DZ.
    Cl     0.00000   0.00000   2.40000
    End of basis
    Basis set
    H.ANO-L...3s2p.
    H      0.00000   0.00000   0.00000
    End of basis
    Vectors
    OrbContributions
    EFLD
      0
    Multipoles
      3

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

--- Start Module: seward at Fri Oct  7 14:26:33 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:26:33 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
 Basis Set     1 Label: CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ.
 Basis set is read from library:basis_library 
 Basis Set Reference(s):
     Ref: W.R. Wadt and P.J. Hay, J. Chem. Phys. 82 (1985) 284                       
     core [Ne], Valence [3s, 3p]                                                     
 
 
 
 
 Basis Set     2 Label: H.ANO-L...3S2P.
 Basis set is read from library:basis_library 
 Basis Set Reference(s):
     P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos                                  
     Theor. Chim. Acta 77, 291 (1990)                                                
 
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals modified with ECP contributions
                  Two-Electron Repulsion integrals
 
               ****************************************************************************************
               *                                                                                      *
               *                                     HCl molecule                                     *
               *                                                                                      *
               ****************************************************************************************
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the yz-plane  
                    Reflection in the xz-plane  
 
 
                    Character Table for C2v
 
                             E   s(yz) s(xz) C2(z)
                    a1       1     1     1     1  z
                    b1       1    -1     1    -1  x, xz, Ry
                    b2       1     1    -1    -1  y, yz, Rx
                    a2       1    -1    -1     1  xy, Rz, I
 
                    Unitary symmetry adaptation
 
 
 
      Basis set information:
         ----------------------
 
 
 
      Basis set label:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ...... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  7.000000 au
      Associated Actual Charge    17.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       3       2        X                  
         p       3       2        X                  
 
      Effective Core Potential specification:
      =======================================
 
      Projection basis set 
      Shell  nPrim  nBasis 
         s      18      18
         p      17      17
         d      15      15
 
       Label   Cartesian Coordinates / Bohr
 
 CL                 0.0000000000        0.0000000000        2.4000000000
      Basis set label:H.ANO-L...3S2P...... 
 
      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       8       3        X                  
         p       4       2        X                  
 
       Label   Cartesian Coordinates / Bohr
 
 H                  0.0000000000        0.0000000000        0.0000000000
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      CL               0.000000       0.000000       2.400000              0.000000       0.000000       1.270025
        2      H                0.000000       0.000000       0.000000              0.000000       0.000000       0.000000
 
 
      Rigid rotor info:
         -----------------
 
 
 
                    Total mass (a) :  35.97668
 
                    Center of mass 
                          X          Y          Z   
                       0.00000    0.00000    2.33277
 
                    Reference system based on center of mass
                    Coordinates and Masses of Atoms, in au and a
                          X          Y          Z        Mass
                       0.00000    0.00000    0.06723   34.96885
                       0.00000    0.00000   -2.33277    1.00782
 
                    The Moment of Inertia Tensor / au
                                     X          Y        Z     
                    X            0.1029E+05
                    Y            0.0000E+00 0.1029E+05
                    Z            0.0000E+00 0.0000E+00 0.0000E+00
 
                    The Principal Axis and Moment of Inertia (au)
                    Eigenvalues :0.1029E+05 0.1029E+05 0.0000E+00
                                     X'         Y'       Z'    
                    Eigenvectors:
                    X            0.1000E+01 0.0000E+00 0.0000E+00
                    Y            0.0000E+00 0.1000E+01 0.0000E+00
                    Z            0.0000E+00 0.0000E+00 0.1000E+01
 
                    The Rotational Constants
                            (cm-1)            (GHz)
                             10.669          319.850
                             10.669          319.850
 
 
                    *******************************************
                    *                                         *
                    * 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) =   21.338
 
                    E(J= 2) =   64.014
 
                    E(J= 3) =  128.029
 
                    E(J= 4) =  213.381
 
                    E(J= 5) =  320.072
 
 
 
      Primitive basis info:
         ---------------------
 
 
 
                    *****************************************************
                    ******** Primitive Basis Functions (Valence) ********
                    *****************************************************
 
 
 Basis set:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ......                                            
 
                  Type         
                   s
           No.      Exponent    Contraction Coefficients
            1  0.223100000D+01  -0.490059   0.000000
            2  0.472000000D+00   1.254268   0.000000
            3  0.163100000D+00   0.000000   1.000000
 
                  Type         
                   p
           No.      Exponent    Contraction Coefficients
            4  0.629600000D+01  -0.063564   0.000000
            5  0.633300000D+00   1.014136   0.000000
            6  0.181900000D+00   0.000000   1.000000
 
 
 Basis set:H.ANO-L...3S2P......                                                            
 
                  Type         
                   s
           No.      Exponent    Contraction Coefficients
            7  0.188614450D+03   0.000964  -0.001312   0.002422
            8  0.282765960D+02   0.007492  -0.010345   0.020338
            9  0.642483000D+01   0.037595  -0.050495   0.089639
           10  0.181504100D+01   0.143395  -0.207386   0.442291
           11  0.591063000D+00   0.348636  -0.435088   0.575714
           12  0.212149000D+00   0.438297  -0.024730  -0.980289
           13  0.798910000D-01   0.165107   0.322526  -0.672154
           14  0.279620000D-01   0.021023   0.707275   1.141768
 
                  Type         
                   p
           No.      Exponent    Contraction Coefficients
           15  0.230500000D+01   0.112790  -0.210869
           16  0.806750000D+00   0.418508  -0.594380
           17  0.282362000D+00   0.470008   0.089689
           18  0.988270000D-01   0.182626   0.861163
 
  Number of primitives                                    32
  Number of basis functions                               17
 
 
                    *************************************************
                    ******** Primitive Basis Functions (ECP) ********
                    *************************************************
 
 
 Basis set:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ......                                            
 
 
  Proj. Operator
 
                           Angular Type: s
                    Exponent    Contraction Coefficients
 
     Bk-values                   -4253.1     0.30577E-13 0.56273E-10 0.36802E-07 0.60393E-05 0.26223E-03 0.11711E-01 0.29801    
                                  2.3667      7.4968      15.431      29.172      55.249      116.04      320.55      1216.5    
                                  3679.9      4753.8    
     Frac.Occ.                    1.0000      1.0000      1.0000      1.0000      1.0000      1.0000      1.0000      1.0000    
                                  1.0000      1.0000      1.0000      1.0000      1.0000      1.0000      1.0000      1.0000    
                                  1.0000      1.0000    
               0.165661033D+00 -.25031E-01  24.542      19.777     -11.287     -5.3390     -1.7581     -.37325     0.10493    
                               0.43257E-01 -.23374E-01 -.16416E-01 0.13110E-01 0.10493E-01 0.85717E-02 -.58818E-02 0.84094E-02
                               -.17835E-01 -.16903E-01
               0.249424492D+00 0.15276     -74.221     -85.888      57.577      29.578      10.242      2.2500     -.63887    
                               -.26379     0.14258     0.10016     -.80003E-01 -.64046E-01 -.52328E-01 0.35921E-01 -.51270E-01
                               0.10886     0.10315    
               0.388230222D+00 -.55517      111.68      170.72     -151.19     -90.438     -34.312     -8.0039      2.3126    
                               0.95759     -.51786     -.36388     0.29073     0.23280     0.19026     -.13067     0.18608    
                               -.39569     -.37486    
               0.610287426D+00  1.6392     -121.43     -221.43      253.38      197.36      88.181      22.795     -6.7837    
                               -2.8224      1.5276      1.0738     -.85824     -.68744     -.56198     0.38619     -.54865    
                                1.1685      1.1067    
               0.959355355D+00 -4.3372      110.78      221.10     -302.48     -308.03     -183.42     -56.682      17.754    
                                7.4494     -4.0379     -2.8397      2.2702      1.8187      1.4870     -1.0220      1.4512    
                               -3.0920     -2.9282    
               0.152306845D+01  11.276     -92.779     -192.39      291.97      367.90      297.03      129.91     -45.179    
                               -19.293      10.488      7.3795     -5.8991     -4.7247     -3.8613      2.6510     -3.7849    
                                8.0362      7.6147    
               0.241801695D+01 -28.622      75.796      159.28     -253.82     -367.78     -377.65     -230.75      108.07    
                                48.514     -26.593     -18.728      14.959      11.964      9.7594     -6.6713      9.7200    
                               -20.371     -19.342    
               0.383883336D+01  65.498     -60.744     -128.21      208.47      327.79      396.81      308.34     -190.54    
                               -106.38      60.400      42.781     -34.137     -27.222     -22.109      14.958     -22.849    
                                46.466      44.336    
               0.609451540D+01 -127.13      47.909      101.27     -165.99     -272.98     -366.44     -331.15      243.37    
                                165.23     -111.39     -81.680      65.546      52.127      42.040     -27.887      46.564    
                               -89.605     -86.308    
               0.967562655D+01  206.31     -37.174     -78.631      129.31      217.89      311.15      306.82     -244.24    
                               -179.99      142.37      122.63     -102.37     -81.902     -65.541      42.013     -81.706    
                                143.67      140.72    
               0.153609833D+02 -283.29      28.265      59.804     -98.492     -168.23     -249.13     -257.71      208.98    
                                148.27     -121.28     -126.65      124.73      104.06      83.131     -50.153      126.06    
                               -192.83     -194.48    
               0.243870313D+02  333.87     -20.879     -44.184      72.821      125.35      189.65      201.32     -161.33    
                               -100.45      69.085      80.901     -102.47     -101.17     -83.105      44.316     -174.98    
                                217.30      230.99    
               0.387167464D+02 -338.99      14.757      31.232     -51.495     -89.042     -136.46     -146.93      115.45    
                                60.381     -24.463     -24.592      44.988      60.331      57.521     -20.598      220.03    
                               -200.79     -235.78    
               0.614665407D+02  293.81     -9.7275     -20.589      33.955      58.872      90.926      98.742     -76.453    
                               -34.282      2.7150     -6.3692     0.49155     -9.5850     -13.358     -14.050     -245.14    
                                139.78      202.25    
               0.975840168D+02 -214.58      5.7314      12.131     -20.009     -34.748     -53.926     -58.897      45.363    
                                18.744      2.3824      11.492     -13.347     -12.810     -14.997      38.292      228.05    
                               -54.974     -138.55    
               0.154923967D+03  130.91     -2.8073     -5.9421      9.8014      17.038      26.520      29.085     -22.444    
                               -9.1649     -1.5428     -6.6576      8.7554      10.353      14.465     -32.566     -159.58    
                               -10.422      68.902    
               0.245956627D+03 -62.684     0.99999      2.1167     -3.4916     -6.0729     -9.4705     -10.416      8.0676    
                                3.3387     0.47716      2.3277     -3.1530     -3.8908     -5.7937      13.926      70.904    
                                25.590     -19.787    
               0.390479688D+03  17.009     -.18956     -.40126     0.66191      1.1517      1.7981      1.9810     -1.5370    
                               -.63853     -.87262E-01 -.44384     0.61347     0.77930      1.2044     -2.9721     -14.791    
                               -9.4254     0.75070    
 
                           Angular Type: p
                    Exponent    Contraction Coefficients
 
     Bk-values                   -151.15     -.96556     0.62101E-11 0.15944E-07 0.24143E-05 0.47544E-03 0.26396E-01 0.78968E-01
                                 0.51363      1.8589      5.0395      10.606      13.426      34.410      97.180      156.45    
                                  620.95    
     Frac.Occ.                    1.0000      1.0000      1.0000      1.0000      1.0000      1.0000      1.0000      1.0000    
                                  1.0000      1.0000      1.0000      1.0000      1.0000      1.0000      1.0000      1.0000    
                                  1.0000    
               0.293388108D+00 -.10118E-01 0.45348     -43.138      2.0998     -5.2090      1.5161     0.66823     -1.3462    
                               -.27736     0.26738E-01 -.19206E-01 -.21928E-01 -.97798E-02 -.70155E-02 -.63490E-02 -.40863E-02
                               -.86535E-03
               0.402116632D+00 0.69832E-01 -4.5715      151.10     -.37242      43.241     -13.921     -6.4153      13.499    
                                2.8734     -.32676     0.15772     0.15348     0.82925E-01 0.51657E-01 0.44023E-01 0.28176E-01
                               0.59098E-02
               0.578696514D+00 -.29573      11.946     -261.72      7.5222     -134.43      40.690      17.877     -35.535    
                               -7.2373     0.65218     -.53873     -.64252     -.27123     -.20193     -.18510     -.11905    
                               -.25385E-01
               0.860956501D+00  1.0864     -11.334      329.00     -39.633      266.66     -68.456     -24.842      35.556    
                                4.9349     0.81698      1.4120      2.3319     0.64462     0.66767     0.67381     0.43560    
                               0.94874E-01
               0.128088917D+01 -3.4556     -8.1436     -338.27      78.826     -382.95      96.848      23.099      15.751    
                                13.676     -6.9630     -3.7242     -7.4318     -1.5631     -2.0200     -2.1301     -1.3764    
                               -.30454    
               0.193961541D+01  10.154      44.160      306.91     -103.68      443.84     -134.36     -37.259     -104.38    
                               -53.386      22.460      10.609      22.217      4.3019      5.8662      6.2197      3.9916    
                               0.90035    
               0.293710653D+01 -25.835     -85.309     -266.39      110.85     -453.07      170.81      77.807      182.27    
                                115.08     -54.219     -27.511     -58.572     -10.857     -14.863     -15.641     -9.8816    
                               -2.3135    
               0.444758003D+01  53.028      115.51      222.04     -104.24      418.86     -187.11     -118.09     -218.28    
                               -173.51      101.51      57.148      127.81      21.326      30.091      31.312      19.139    
                                4.8417    
               0.673484871D+01 -85.830     -121.83     -178.89      90.202     -360.13      179.87      134.38      216.41    
                                196.90     -133.88     -89.208     -227.70     -29.632     -46.814     -47.952     -27.180    
                               -8.1340    
               0.101983971D+02  109.31      108.42      139.46     -73.427      292.38     -156.49     -126.39     -192.39    
                               -182.12      126.90      94.724      333.77      22.302      53.518      53.284      24.105    
                                11.126    
               0.154431536D+02 -109.67     -90.000     -104.62      56.571     -224.99      125.65      105.20      156.62    
                                146.35     -94.734     -69.631     -406.05      11.368     -38.719     -34.869     0.49448    
                               -12.806    
               0.233851448D+02  88.846      73.674      74.521     -40.974      162.86     -93.408     -79.982     -116.15    
                               -106.05      62.542      40.788      413.33     -48.084      4.8419     -7.5743     -48.036    
                                13.149    
               0.354114847D+02 -67.342     -58.705     -49.199      27.337     -108.63      63.386      55.395      77.133    
                                69.296     -39.160     -23.741     -350.25      58.066      20.345      52.932      101.13    
                               -12.756    
               0.536226420D+02  61.437      46.397      28.898     -16.164      64.221     -37.904     -33.892     -43.493    
                               -37.888      21.453      14.449      240.01     -43.793     -23.849     -70.084     -125.65    
                                10.670    
               0.811992992D+02 -57.156     -37.459     -14.080      7.9095     -31.421      18.693      17.307      17.980    
                                13.576     -7.6704     -7.8742     -125.85      23.148      16.528      55.961      99.339    
                               -4.6825    
               0.122957876D+03  34.731      25.912      4.9986     -2.8157      11.185     -6.6975     -6.6272     -3.4584    
                               -.37453     0.15789      3.5219      45.643     -7.6100     -7.3553     -28.000     -47.458    
                               -1.6528    
               0.186191747D+03 -9.1231     -9.7155     -.95169     0.53702     -2.1333      1.2864      1.4304     -.47163    
                               -1.6247     0.91513     -1.0267     -8.7449     0.92336      1.4225      6.5734      10.841    
                                1.0803    
 
                           Angular Type: d
                    Exponent    Contraction Coefficients
 
     Bk-values                   -40.896     -18.767     -12.134     -5.0087     -1.8622     -.59194     -.15399     -.86850E-01
                                 -.21047E-01 -.99694E-03 -.18676E-04 -.20179E-06 -.84156E-09  7.8615      23.876    
     Frac.Occ.                    1.0000      1.0000      1.0000      1.0000      1.0000      1.0000      1.0000      1.0000    
                                  1.0000      1.0000      1.0000      1.0000      1.0000      1.0000      1.0000    
               0.687647002D+00 0.61394     -1.8767     0.67201     -.31119     -.89743     -1.5580      3.0663     -4.7086    
                                3.1989      7.8071      16.555      29.099      35.569     -.24222      1.9800    
               0.893912018D+00 -2.7670      8.4457     -3.0161      1.4110      4.0499      7.0268     -13.862      21.569    
                               -14.244     -34.344     -69.419     -108.42     -100.90      1.0425     -8.9179    
               0.124190114D+01  7.2123     -21.951      7.7975     -3.7208     -10.583     -18.342      36.350     -57.974    
                                36.266      85.371      156.90      196.43      143.56     -2.4705      23.215    
               0.176983142D+01 -14.432      43.689     -15.363      7.6074      21.283      36.809     -73.568      122.54    
                               -69.431     -156.22     -241.48     -245.47     -151.70      4.0323     -46.341    
               0.254725023D+01  22.991     -68.860      23.717     -12.642     -34.264     -59.032      119.94     -215.70    
                                101.27      209.76      278.29      243.90      136.29     -3.5976      73.475    
               0.370259454D+01 -28.869      84.370     -27.623      17.401      44.159      75.493     -158.83      327.16    
                               -105.22     -219.27     -266.30     -213.15     -112.77     -3.2435     -91.268    
               0.538196294D+01  26.507     -72.313      20.004     -19.910     -43.799     -73.826      168.91     -429.21    
                                78.611      193.83      228.10      173.89      89.533      21.336      81.343    
               0.782303457D+01 -13.849      26.191      1.7385      19.768      31.726      53.304     -154.65      474.74    
                               -45.629     -151.65     -177.58     -131.93     -67.011     -50.736     -36.774    
               0.114843027D+02 -2.8403      34.925     -31.073     -21.206     -20.499     -40.189      138.17     -451.58    
                                25.171      110.79      129.53      94.820      47.802      87.497     -23.128    
               0.168590856D+02  13.538     -79.617      56.523      29.925      27.465      44.596     -121.91      377.89    
                               -16.549     -78.338     -91.018     -66.015     -33.139     -125.05      67.787    
               0.247493273D+02 -12.359      86.040     -67.449     -44.308     -41.043     -47.981      96.178     -273.29    
                                12.150      51.782      59.576      42.944      21.501      152.21     -78.871    
               0.363322910D+02  2.8414     -57.617      58.061      45.062      39.736      38.635     -63.194      166.47    
                               -8.3541     -30.573     -34.796     -24.972     -12.481     -153.69      62.456    
               0.533362118D+02  4.3588      20.949     -30.930     -28.063     -24.738     -22.297      32.598     -81.074    
                                4.7169      15.016      16.911      12.097      6.0394      118.25     -39.865    
               0.782981590D+02 -4.2420     0.89499      7.9933      10.574      9.9085      8.7192     -11.929      28.343    
                               -1.8989     -5.3937     -6.0175     -4.2939     -2.1421     -59.532      22.035    
               0.114942578D+03  2.2448     -3.1073     -.56847     -2.1078     -2.1000     -1.8099      2.3456     -5.3607    
                               0.40084      1.0450      1.1571     0.82427     0.41098      14.283     -7.4999    
 
      SO/AO info:
       -----------
 
 
                    **************************************************
                    ******** Symmetry adapted Basis Functions ********
                    **************************************************
 
 
           Irreducible representation : a1 
           Basis function(s) of irrep: z                                                                               
 
 Basis Label        Type   Center Phase
   1   CL           1s        1     1
   2   CL           1s        1     1
   3   CL           2pz       1     1
   4   CL           2pz       1     1
   5   H            1s        2     1
   6   H            1s        2     1
   7   H            1s        2     1
   8   H            2pz       2     1
   9   H            2pz       2     1
 
           Irreducible representation : b1 
           Basis function(s) of irrep: x, xz, Ry                                                                       
 
 Basis Label        Type   Center Phase
  10   CL           2px       1     1
  11   CL           2px       1     1
  12   H            2px       2     1
  13   H            2px       2     1
 
           Irreducible representation : b2 
           Basis function(s) of irrep: y, yz, Rx                                                                       
 
 Basis Label        Type   Center Phase
  14   CL           2py       1     1
  15   CL           2py       1     1
  16   H            2py       2     1
  17   H            2py       2     1
 
      Basis set specifications :
      Symmetry species        a1  b1  b2  a2 
      Basis functions           9   4   4   0
 
 
            Nuclear Potential Energy              2.91666667 au
 
 
      Basis set specifications :
      Symmetry species         a1   b1   b2   a2 
      Basis functions            9    4    4    0
 
 
  SEWARD will use a sorting area of   73728 Words(Real*8) in the first phase (=   9 bins).
  SEWARD will use a sorting area of    2025 Words(Real*8) in the second phase.
 
 
 Integrals are written in MOLCAS2 format
 Number of integrals written on Disk =       6073
 Number of nonzero integrals =       7426
 Packing accuracy = 0.1000E-11
 Highest disk address written      4676
 Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk
 
  Input file to MOLDEN was generated!
 
 

 CPU times:
                            1
 k4                       0.00
 k2                       0.01
 Seward                   0.08
 Communication            0.00

 Elapsed times:
                            1
 k4                       0.01
 k2                       0.00
 Seward                   0.69
 Communication            0.00

 Task statistic:
                            1
 Tasks                       1.
 SO_ShlQ                    55.
 
--- Stop Module:  seward at Fri Oct  7 14:26:34 2016 /rc=0 ---
*** 
--- Start Module: ffpt at Fri Oct  7 14:26:35 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module FFPT with 2000 MB of memory
                                              at 14:26:35 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      **************************************************************************************************************************
      *                                                                                                                        *
      *                                                        Project:                                                        *
      *                                     Add a small electric field in the z direction                                      *
      *                                                                                                                        *
      **************************************************************************************************************************
 
 
      Header of the ONEINT file:
      --------------------------
 
                                    HCl molecule                              
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:26:34 2016        
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   CL         0.00000   0.00000   1.27003
       2   H          0.00000   0.00000   0.00000
      --------------------------------------------
      Nuclear repulsion energy =    2.916667
 
 
 
      The following tasks will be executed:
      -------------------------------------
 
      FFPT    DIPO    COMP    COMP0   Z= 0.001000                                                                             
 
 
  I/O statistics
  --------------
 
  Unit  Name          Xtent      pages      MBytes     pages      MBytes
                     (MBytes)     in          in        out        out  
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  11   RUNFILE         0.08       0.01       0.05       0.01       0.05
  77   ONEINT          0.99       0.00       0.98       0.00       0.98
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  Total                           0.01       1.02       0.01       1.03
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 

 CPU times:
                            1

 Elapsed times:
                            1

 Task statistic:
                            1
 
--- Stop Module:  ffpt at Fri Oct  7 14:26:35 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:26:35 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:26:36 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                    HCl molecule                              
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:26:34 2016        
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                                       HCl molecule                                                        *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   CL         0.00000   0.00000   1.27003
       2   H          0.00000   0.00000   0.00000
      --------------------------------------------
      Nuclear repulsion energy =    2.933467
 
 
      Orbital specifications :
      Symmetry species               1   2   3   4
                                    a1  b1  b2  a2
      Frozen orbitals                0   0   0   0
      Occupied orbitals              2   1   1   0
      Secondary orbitals             7   3   3   0
      Deleted orbitals               0   0   0   0
      Total number of orbitals       9   4   4   0
      Number of basis functions      9   4   4   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
 
      Detected guessorb starting 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    -15.17968351    -30.58554852     12.47239835  0.00E+00   0.14E+00*  0.28E+00*   0.29E+01   0.14E+02   NoneDa    0.
   2    -15.29698672    -31.11459895     12.88414556 -0.12E+00*  0.38E-01*  0.20E-01*   0.13E+01   0.49E+00   Damp      0.
   3    -15.29930797    -31.07311208     12.84033745 -0.23E-02*  0.11E-01*  0.20E-01*   0.16E+00   0.24E+00   QNRc2D    0.
   4    -15.29957417    -31.08225904     12.84921820 -0.27E-03*  0.66E-02*  0.16E-02*   0.23E-01   0.23E-01   QNRc2D    0.
   5    -15.29961877    -31.07961286     12.84652742 -0.45E-04*  0.38E-03*  0.23E-03*   0.65E-02   0.61E-02   QNRc2D    0.
   6    -15.29961918    -31.08070332     12.84761747 -0.40E-06*  0.14E-03*  0.43E-04    0.95E-03   0.35E-03   QNRc2D    0.
   7    -15.29961920    -31.08057444     12.84748857 -0.26E-07*  0.63E-05   0.29E-05    0.11E-03   0.37E-04   QNRc2D    0.
   8    -15.29961920    -31.08056835     12.84748248 -0.64E-10   0.24E-06   0.21E-06    0.11E-04   0.11E-04   QNRc2D    0.
 
       Convergence after  8 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                                -15.2996192048
      One-electron energy                             -31.0805683522
      Two-electron energy                              12.8474824808
      Nuclear repulsion energy                          2.9334666667
      Kinetic energy (interpolated)                     6.1954432415
      Virial theorem                                    2.4694954999
      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              0.0000002121
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: a1 
 
          Orbital        1         2         3         4         5
          Energy       -1.1120   -0.6212    0.0542    0.2138    0.4358
          Occ. No.      2.0000    2.0000    0.0000    0.0000    0.0000
 
        1 CL    1s      0.5567   -0.2008    0.1222    0.1228   -0.2948
        2 CL    1s      0.3210   -0.3591    0.3044    0.1139   -2.8547
        3 CL    2pz    -0.0716   -0.4200   -0.0907   -0.2626   -0.0007
        4 CL    2pz    -0.0017   -0.2556   -0.0850   -0.7319    1.7922
        5 H     1s      0.2375    0.5605   -0.5447   -1.0127    2.7651
        6 H     1s     -0.0315   -0.0291   -0.9062    0.3257    0.7789
        7 H     1s      0.0093   -0.0291   -0.3155    0.4431   -0.5533
        8 H     2pz     0.0530    0.0982    0.0732    0.3062    1.8471
        9 H     2pz     0.0020    0.0115    0.0354    0.2635    1.2973

      Molecular orbitals for symmetry species 2: b1 
 
          Orbital        1         2
          Energy       -0.4798    0.3269
          Occ. No.      2.0000    0.0000
 
        1 CL    2px     0.5332    0.1492
        2 CL    2px     0.5408    0.5678
        3 H     2px     0.0553   -0.9775
        4 H     2px     0.0193   -0.7396

      Molecular orbitals for symmetry species 3: b2 
 
          Orbital        1         2
          Energy       -0.4798    0.3269
          Occ. No.      2.0000    0.0000
 
        1 CL    2py     0.5332   -0.1492
        2 CL    2py     0.5408   -0.5678
        3 H     2py     0.0553    0.9775
        4 H     2py     0.0193    0.7396
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             CL      H     
      1s     1.8766  0.9463
      2px    1.9410  0.0590
      2pz    1.1297  0.0474
      2py    1.9410  0.0590
      Total  6.8884  1.1116
 
      N-E    0.1116 -0.1116
 
      Total electronic charge=    8.000000
 
      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
        CL    :E           H     :E             1.207
 

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


       0-st cartesian moments: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                                                                                                                          
 Total electronic            -8.00000000
 Total nuclear                8.00000000
 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    -17.36853123
 Total nuclear                0.00000000      0.00000000     16.80000000
 Total                        0.00000000      0.00000000     -0.56853123
      Total                        0.00000000      0.00000000     -1.44506218 Debye


       2-nd cartesian moments: origin at (  0.00000000,  0.00000000,  2.33276811)
      ----------------------------------------------------------------------------
 Component                            XX              XY              XZ              YY              YZ              ZZ            
 Total electronic            -9.70099310      0.00000000      0.00000000     -9.70099310      0.00000000    -12.55769426
 Total nuclear                0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      5.47344794
 Total                       -9.70099310      0.00000000      0.00000000     -9.70099310      0.00000000     -7.08424631



      Cartesian  2-pole moment: origin at (  0.00000000,  0.00000000,  2.33276811)
      ----------------------------------------------------------------------------
 Component                            XX              XY              XZ              YY              YZ              ZZ            
 Total electronic             1.42835058      0.00000000      0.00000000      1.42835058      0.00000000     -2.85670116
 Total nuclear               -2.73672397      0.00000000      0.00000000     -2.73672397      0.00000000      5.47344794
 Total                       -1.30837339      0.00000000      0.00000000     -1.30837339      0.00000000      2.61674678

 
  Statistics and timing
  ---------------------
 
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
     Part of the program                              CPU    fraction
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  1) Input processing                         :      0.00      0.00
  2) Wave function optimization               :      0.03      0.30
       Line Search Iterations    (QNR steps)  :      0.01      0.10
    a ) calculation of the density            :      0.00      0.00
    b ) contraction with integrals            :      0.02      0.20
    c ) acceleration of convergence           :      0.01      0.10
          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) :      0.04      0.40
 
     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          2.28       0.07      18.03       0.00       0.03
  77   ONEINT          0.98       0.00       1.95       0.00       0.00
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  Total                           0.08      20.03       0.06       0.04
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 

 CPU times:
                            1
 k4                       0.00
 k2                       0.00
 WfCtl                    0.07
 SCF                      0.08
 Communication            0.00

 Elapsed times:
                            1
 k4                       0.00
 k2                       0.00
 WfCtl                    0.18
 SCF                      0.25
 Communication            0.00

 Task statistic:
                            1
 Tasks                       0.
 SO_ShlQ                     0.
 Disksize                    0.
 
--- Stop Module:  scf at Fri Oct  7 14:26:36 2016 /rc=0 ---
*** 
--- Start Module: mbpt2 at Fri Oct  7 14:26:37 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module MBPT2 with 2000 MB of memory
                                              at 14:26:37 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      **************************************************************************************************************************
      *                                                                                                                        *
      *                                                        Project:                                                        *
      *                                                      HCl molecule                                                      *
      *                                                                                                                        *
      **************************************************************************************************************************
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   CL         0.00000   0.00000   1.27003
       2   H          0.00000   0.00000   0.00000
      --------------------------------------------
      Nuclear repulsion energy =    2.933467
 
 
 
      Contents of RUNFILE file:
      -------------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Number of basis functions                  9   4   4   0
      Frozen occupied orbitals                   0   0   0   0
      Active occupied orbitals                   2   1   1   0
      Active external orbitals                   7   3   3   0
      Deleted external orbitals                  0   0   0   0
 
 
      Energies of the active occupied orbitals
 
      symmetry species 1                    -1.112016     -0.621179
 
      symmetry species 2                    -0.479803
 
      symmetry species 3                    -0.479803
 
 
      Energies of the active external orbitals
 
      symmetry species 1                     0.054172      0.213791      0.435773      0.908903      1.312941
                                             2.051466      9.007901
 
      symmetry species 2                     0.326945      0.928862      1.847669
 
      symmetry species 3                     0.326945      0.928862      1.847669
 
 
      ********************************************************************************************************
      *                                               Results                                                *
      ********************************************************************************************************
 
 Conventional algorithm used...

       SCF energy                           =      -15.2996192048 a.u.
       Second-order correlation energy      =       -0.0546233427 a.u.

       Total energy                         =      -15.3542425474 a.u.
       Coefficient for the reference state  =        0.9896877071
 
 





       Data processing and timing information:

       Section                                              time(sec)
                                                          CPU  Elapsed

      Input data processing                              0.00      0.06
      Transformation of integrals                        0.00      0.00
      MBPT2 calculations (BJAI)                          0.00      0.00
      Total MBPT2 calculations                           0.00      0.06
 
 

 CPU times:
                            1

 Elapsed times:
                            1

 Task statistic:
                            1
 
--- Stop Module:  mbpt2 at Fri Oct  7 14:26:37 2016 /rc=0 ---
*** 
--- Start Module: rasscf at Fri Oct  7 14:26:37 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSCF with 2000 MB of memory
                                              at 14:26:38 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
  Orbital specification was read from input.
 
      Header of the ONEINT file:
      --------------------------
      HCl molecule                                                                                                            
      Integrals generated by seward 4.2.0  , Fri Oct  7 14:26:34 2016                                                         
 
 
      OrdInt status: non-squared
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   CL         0.00000   0.00000   1.27003
       2   H          0.00000   0.00000   0.00000
      --------------------------------------------
      Nuclear repulsion energy =    2.933467
 
 
 
      Wave function specifications:
         -----------------------------
 
      Number of closed shell electrons           2
      Number of electrons in active shells       6
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals                1
      Number of active orbitals                  6
      Number of secondary orbitals              10
      Spin quantum number                      0.0
      State symmetry                             1
 
 
      Orbital specifications:
         -----------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                          1   0   0   0
      Active orbitals                            2   2   2   0
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              2   2   2   0
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                         6   2   2   0
      Deleted orbitals                           0   0   0   0
      Number of basis functions                  9   4   4   0
 
      CI expansion specifications:
         ----------------------------
 
      Number of configuration state fnc.        55
      Number of determinants                    66
      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     55
 
      Optimization specifications:
         ----------------------------
 
      RASSCF algorithm: Conventional
      Maximum number of macro iterations        50
      Maximum number of SX iterations           25
      Threshold for RASSCF energy            0.100E-09
      Threshold for max MO rotation          0.100E-06
      Threshold for max BLB element          0.100E-06
      Level shift parameter                  0.500E+00
      Make Quasi-Newton update
      The MO-coefficients are taken from the file:
      INPORB                                                                                                                          
      Title: SCF orbitals                                                                  
 
      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
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Large orbital rotation.                                              ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
      Molecular orbital   3 of symmetry 1 MO space 2  weight is    0.406177
        1   1   14    1   -15.30216083    0.00E+00  -0.66E+00*   2   7 1  0.22E-02*  0.00   0.00     SX     NO      0.00
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Large orbital rotation.                                              ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
      Molecular orbital   3 of symmetry 1 MO space 2  weight is    0.389561
        2   1   12    1   -15.31428254   -0.12E-01* -0.69E+00*   3   4 1  0.10E-01*  0.00   0.00     SX     NO      0.00
        3   1    9    1   -15.33358481   -0.19E-01*  0.96E-01*   2   8 1 -0.16E-01*  0.00   0.00     SX     NO      0.00
        4   1    8    1   -15.33524272   -0.17E-02* -0.64E-01*   2   8 1 -0.41E-02*  0.00   0.00     SX     NO      0.00
        5   1    8    1   -15.33575661   -0.51E-03*  0.74E-01*   1   3 1  0.19E-02*  0.00   2.50     LS    YES      0.00
        6   1    8    1   -15.33603989   -0.28E-03*  0.34E-01*   1   3 1  0.31E-02*  0.00   1.34     QN    YES      0.00
        7   1    7    1   -15.33608832   -0.48E-04* -0.12E-01*   2   8 1  0.15E-02*  0.00   1.34     QN    YES      0.00
        8   1    6    1   -15.33609537   -0.70E-05* -0.20E-02*   2   5 1 -0.17E-03*  0.00   1.20     QN    YES      0.00
        9   1    6    1   -15.33609601   -0.63E-06*  0.89E-03*   1   3 1 -0.15E-03*  0.00   1.28     QN    YES      0.00
       10   1    6    1   -15.33609610   -0.90E-07*  0.28E-03*   2   8 1 -0.61E-04*  0.00   1.24     QN    YES      0.00
       11   1    5    1   -15.33609611   -0.11E-07*  0.73E-04*   2   8 1 -0.13E-04*  0.00   1.27     QN    YES      0.00
       12   1    4    1   -15.33609611   -0.12E-08*  0.18E-04*   1   5 1  0.22E-05*  0.00   1.15     QN    YES      0.00
       13   1    3    1   -15.33609611   -0.61E-10   0.47E-05*   2   8 1  0.85E-06*  0.00   1.15     QN    YES      0.00
       14   1    2    1   -15.33609611   -0.31E-11   0.11E-05*   2   7 1  0.11E-06*  0.00   1.14     QN    YES      0.00
       15   1    2    1   -15.33609611   -0.18E-12  -0.36E-06*   2   8 1 -0.35E-07   0.00   1.33     QN    YES      0.00
       16   1    1    1   -15.33609611   -0.28E-13   0.14E-07    2   8 1 -0.22E-07   0.00   1.07     QN    YES      0.00
      Convergence after 16 iterations
       17   1    1    1   -15.33609611   -0.11E-13   0.14E-07    2   8 1 -0.23E-07   0.00   1.07     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=     -15.336096
      conf/sym  11 22 33     Coeff  Weight
             8  20 20 20  -0.99000 0.98010
            16  02 20 20   0.09707 0.00942
 
      Natural orbitals and occupation numbers for root  1
      sym 1:   1.976076   0.024577
      sym 2:   1.991889   0.007785
      sym 3:   1.991889   0.007785
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                                    Final results                                                    *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
      Wave function specifications:
      -----------------------------
 
      Number of closed shell electrons           2
      Number of electrons in active shells       6
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals                1
      Number of active orbitals                  6
      Number of secondary orbitals              10
      Spin quantum number                      0.0
      State symmetry                             1
 
 
      Orbital specifications:
      -----------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                          1   0   0   0
      Active orbitals                            2   2   2   0
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              2   2   2   0
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                         6   2   2   0
      Deleted orbitals                           0   0   0   0
      Number of basis functions                  9   4   4   0
 
 
      CI expansion specifications:
      ----------------------------
 
      Number of configuration state fnc.        55
      Number of determinants                    66
      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                             -15.33609611
      RASSCF energy for state  1                    -15.33609611
      Super-CI energy                                 0.00000000
      RASSCF energy change                            0.00000000
      Max change in MO coefficients               0.198E-07
      Max non-diagonal density matrix element     0.143E-07
      Maximum BLB matrix element                 -0.225E-07
      (orbital pair   2,   8 in symmetry   1)
      Norm of electronic gradient            0.468E-07
 
 
      Final state energy(ies):
      ------------------------
 
      RASSCF root number  1 Total energy =        -15.33609611
 
 
      Molecular orbitals:
         -------------------
 
      Pseudonatural active orbitals and approximate occupation numbers
 
 
 
 
      Molecular orbitals for symmetry species 1: a1 
 
 
      Orbital            1         2         3         4
      Energy       -1.0519    0.0000    0.0000    0.0670
      Occ. No.      2.0000    1.9761    0.0246    0.0000
 
    1 CL    1s      0.5929    0.0127    0.1956   -0.0769
    2 CL    1s      0.4327   -0.2092    0.6460   -0.1730
    3 CL    2pz     0.0827   -0.4234   -0.7523   -0.0083
    4 CL    2pz     0.0858   -0.2375   -0.4113   -0.1396
    5 H     1s      0.0123    0.6035   -1.3619    0.1752
    6 H     1s     -0.0193   -0.0436    0.0632    0.9403
    7 H     1s      0.0200   -0.0188    0.0625    0.4268
    8 H     2pz     0.0127    0.1008   -0.2205   -0.0527
    9 H     2pz    -0.0030    0.0096   -0.0816   -0.0102
 
 
 
      Molecular orbitals for symmetry species 2: b1 
 
 
      Orbital            1         2
      Energy        0.0000    0.0000
      Occ. No.      1.9919    0.0078
 
    1 CL    2px     0.5320    1.0271
    2 CL    2px     0.5354   -0.7319
    3 H     2px     0.0647   -0.4450
    4 H     2px     0.0255   -0.1719
 
 
 
      Molecular orbitals for symmetry species 3: b2 
 
 
      Orbital            1         2
      Energy        0.0000    0.0000
      Occ. No.      1.9919    0.0078
 
    1 CL    2py     0.5320   -1.0271
    2 CL    2py     0.5354    0.7319
    3 H     2py     0.0647    0.4450
    4 H     2py     0.0255    0.1719

      Von Neumann Entropy (Root  1) =  0.16914
 

      Mulliken population Analysis for root number: 1
      -----------------------------------------------
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             CL      H     
      1s     1.8910  0.9399
      2px    1.9256  0.0741
      2pz    1.1306  0.0391
      2py    1.9256  0.0741
      Total  6.8729  1.1271
 
      N-E    0.1271 -0.1271
 
      Total electronic charge=    8.000000
 
      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
        CL    :E           H     :E             1.200
 
 

      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            -8.00000000
 Total nuclear                8.00000000
 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    -17.27746957
 Total nuclear                0.00000000      0.00000000     16.80000000
 Total                        0.00000000      0.00000000     -0.47746957
      Total                        0.00000000      0.00000000     -1.21360654 Debye


       2-nd cartesian moments: origin at (  0.00000000,  0.00000000,  2.33276811)
      ----------------------------------------------------------------------------
 Component                            XX              XY              XZ              YY              YZ              ZZ            
 Total electronic            -9.72245165      0.00000000      0.00000000     -9.72245165      0.00000000    -12.69815678
 Total nuclear                0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      5.47344794
 Total                       -9.72245165      0.00000000      0.00000000     -9.72245165      0.00000000     -7.22470884



      Cartesian  2-pole moment: origin at (  0.00000000,  0.00000000,  2.33276811)
      ----------------------------------------------------------------------------
 Component                            XX              XY              XZ              YY              YZ              ZZ            
 Total electronic             1.48785257      0.00000000      0.00000000      1.48785257      0.00000000     -2.97570513
 Total nuclear               -2.73672397      0.00000000      0.00000000     -2.73672397      0.00000000      5.47344794
 Total                       -1.24887141      0.00000000      0.00000000     -1.24887141      0.00000000      2.49774281

 
  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                         :        0.02        0.11
     - Input processing                    :        0.02        0.11
     - Create GUGA tables                  :        0.00        0.00
     - Create determinant tables           :        0.00        0.00
  2) Wave function optimization            :        0.12        0.63
     - transformation section              :        0.01        0.05
       . AO=>MO integral transformation    :        0.00        0.00
       . Fock-matrix generation            :        0.00        0.00
     - CI optimization                     :        0.06        0.32
       . construct Hdiag                   :        0.00        0.00
       . construct Hsel                    :        0.03        0.16
       . 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         :        0.02        0.11
     - orbital optimization                :        0.05        0.26
  3) Output section                        :        0.05        0.26
     - Create/update the file RELAX        :        0.01        0.05
     - Create/update the file RUNFILE      :        0.00        0.00
     - Create/update the file JOBIPH       :        0.04        0.21
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
     Total                                 :        0.19        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       0.02       0.07       0.02       0.09
  15   JOBIPH          0.57       0.06       0.56       0.20       8.12
  27   TEMP02          0.01       0.16       0.05       0.06       0.02
  37   TEMP01          0.00       0.00       0.00       0.00       0.00
  40   ORDINT          2.28       0.18      45.03       0.00       0.00
  77   ONEINT          0.99       0.21     127.00       0.00       0.00
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  Total                           0.64     172.76       0.28       8.23
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 
 
--- Stop Module:  rasscf at Fri Oct  7 14:26:38 2016 /rc=0 ---
*** 
--- Start Module: caspt2 at Fri Oct  7 14:26:39 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module CASPT2 with 2000 MB of memory
                                              at 14:26:39 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      Header of the ONEINT file:
      --------------------------
      HCl molecule                                                                                                            
      Integrals generated by seward 4.2.0  , Fri Oct  7 14:26:34 2016                                                         
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   CL         0.00000   0.00000   1.27003
       2   H          0.00000   0.00000   0.00000
      --------------------------------------------
      Nuclear repulsion energy =    2.933467
 
 
 
      Wave function specifications:
      -----------------------------
 
      Number of closed shell electrons           2
      Number of electrons in active shells       6
      Max number of holes in RAS1 space          0
      Max number of electrons in RAS3 space      0
      Number of inactive orbitals                1
      Number of active orbitals                  6
      Number of secondary orbitals              10
      Spin quantum number                      0.0
      State symmetry                             1
      Number of configuration state fnc.        55
      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
                                                a1  b1  b2  a2
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                          1   0   0   0
      Active orbitals                            2   2   2   0
      Secondary orbitals                         6   2   2   0
      Deleted orbitals                           0   0   0   0
      Number of basis functions                  9   4   4   0
 
 
      Type of  Fock operator to use: STANDARD
      Type of HZERO operator to use: NON-STANDARD IPEA       
      Non-standard "IP-EA" denominator shift IPEAshift=      0.00000000
      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 :                   104254
  MKRHS :                   102430
  SIGMA :                   111384
  DIADNS:                      648
  PRPCTL:                   112436
 Available workspace:    262134534
 
********************************************************************************
 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: a1 
 
          Orbital        1         2         3         4         5         6         7         8
          Energy       -1.0519   -0.6789    0.4344    0.0670    0.4115    0.8102    1.2134    2.0486
 
        1 CL    1s      0.5929    0.0135    0.1955   -0.0769   -0.2210    0.1255    0.2054   -0.0325
        2 CL    1s      0.4327   -0.2066    0.6468   -0.1730   -2.5955    0.2897    1.9026    0.8934
        3 CL    2pz     0.0827   -0.4263   -0.7506   -0.0083   -0.0299    0.9663   -0.1013   -0.5568
        4 CL    2pz     0.0858   -0.2391   -0.4103   -0.1396    1.3288   -1.7188   -1.0045   -0.3597
        5 H     1s      0.0123    0.5982   -1.3643    0.1752    2.1687   -0.9630   -1.7633   -0.7564
        6 H     1s     -0.0193   -0.0434    0.0634    0.9403    0.7693   -0.0686   -0.9639   -0.2771
        7 H     1s      0.0200   -0.0186    0.0626    0.4268   -0.3523    0.3263    1.3282    0.3330
        8 H     2pz     0.0127    0.0999   -0.2209   -0.0527    1.8400    0.0627   -0.9310   -1.1132
        9 H     2pz    -0.0030    0.0093   -0.0816   -0.0102    1.3151    0.2471   -0.7745    0.5468

      Molecular orbitals for symmetry species 2: b1 
 
          Orbital        1         2         3         4
          Energy       -0.4808    0.7276    0.5848    1.7955
 
        1 CL    2px     0.5360    1.0250   -0.6607    0.0275
        2 CL    2px     0.5325   -0.7339    1.3511   -0.1489
        3 H     2px     0.0629   -0.4453   -0.9739   -0.4483
        4 H     2px     0.0249   -0.1720   -0.6986    0.9142

      Molecular orbitals for symmetry species 3: b2 
 
          Orbital        1         2         3         4
          Energy       -0.4808    0.7276    0.5848    1.7955
 
        1 CL    2py     0.5360   -1.0250   -0.6607   -0.0275
        2 CL    2py     0.5325    0.7339    1.3511    0.1489
        3 H     2py     0.0629    0.4453   -0.9739    0.4483
        4 H     2py     0.0249    0.1720   -0.6986   -0.9142
 
 
  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                         
  
      8 ( 3:1:  2/  2) 20 20 20         -0.989936         0.979973
     16 ( 3:1:  2/  4) 02 20 20          0.097065         0.009422
 
 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:          56          56          56          48
 Reduced:          51           0           0           0
 Cond nr:    0.64E+07     0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0
 
  Case VJTIP   
    Size:           9           4           4           4
 Reduced:           9           0           0           0
 Cond nr:    0.28E+04     0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0
 
  Case VJTIM   
    Size:           3           4           4           4
 Reduced:           0           0           0           0
 Cond nr:     0.0         0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0
 
  Case ATVX    
    Size:          56          56          56          48
 Reduced:          51          51          51           0
 Cond nr:    0.39E+07    0.24E+08    0.24E+08     0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0
 
  Case AIVX    
    Size:          24          16          16          16
 Reduced:          23          16          16           0
 Cond nr:    0.40E+05    0.59E+03    0.59E+03     0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0
 
  Case VJAIP   
    Size:           2           2           2           0
 Reduced:           2           2           2           0
 Cond nr:     1.1         1.1         1.1         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0
 
  Case VJAIM   
    Size:           2           2           2           0
 Reduced:           0           0           0           0
 Cond nr:     0.0         0.0         0.0         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0
 
  Case BVATP   
    Size:           9           4           4           4
 Reduced:           9           4           4           4
 Cond nr:    0.28E+04    0.15E+03    0.15E+03    0.41E+03
 CPU sec:         0.0         0.0         0.0         0.0         0.0
 
  Case BVATM   
    Size:           3           4           4           4
 Reduced:           3           4           4           4
 Cond nr:     24.         79.         79.        0.14E+03
 CPU sec:         0.0         0.0         0.0         0.0         0.0
 
  Case BJATP   
    Size:           2           2           2           0
 Reduced:           2           2           2           0
 Cond nr:     1.1         1.1         1.1         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0
 
  Case BJATM   
    Size:           2           2           2           0
 Reduced:           2           2           2           0
 Cond nr:     1.1         1.1         1.1         0.0    
 CPU sec:         0.0         0.0         0.0         0.0         0.0
 CPU Sum:         0.0         0.0         0.0         0.0
  Total nr of CASPT2 parameters:
   Before reduction:        1582
   After  reduction:        1521
 
 The contributions to the second order correlation energy in atomic units.
-----------------------------------------------------------------------------------------------------------------------------
  IT.      VJTU        VJTI        ATVX        AIVX        VJAI        BVAT        BJAT        BJAI        TOTAL       RNORM  
-----------------------------------------------------------------------------------------------------------------------------
   1    -0.000328   -0.001131   -0.004527   -0.005471   -0.000280   -0.009101   -0.001547   -0.000612   -0.022996    0.007660
   2    -0.000340   -0.001183   -0.004645   -0.005570   -0.000279   -0.009166   -0.001560   -0.000629   -0.023370    0.001496
   3    -0.000341   -0.001184   -0.004654   -0.005574   -0.000276   -0.009176   -0.001567   -0.000630   -0.023403    0.000297
   4    -0.000341   -0.001185   -0.004650   -0.005571   -0.000276   -0.009174   -0.001567   -0.000630   -0.023394    0.000053
   5    -0.000341   -0.001185   -0.004650   -0.005570   -0.000276   -0.009174   -0.001567   -0.000630   -0.023393    0.000009
   6    -0.000341   -0.001185   -0.004650   -0.005570   -0.000276   -0.009174   -0.001567   -0.000630   -0.023393    0.000002
-------------------------------------------------------------------------------------------------------------------
 
  FINAL CASPT2 RESULT:
 
  Correlation energy /Case, /Symm, and sums:
 VJTU     -0.00034113  0.00000000  0.00000000  0.00000000 -0.00034113
 VJTIP    -0.00118494  0.00000000  0.00000000  0.00000000 -0.00118494
 VJTIM     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 ATVX     -0.00210219 -0.00127373 -0.00127373  0.00000000 -0.00464964
 AIVX     -0.00491348 -0.00032844 -0.00032844  0.00000000 -0.00557037
 VJAIP    -0.00017892 -0.00004845 -0.00004845  0.00000000 -0.00027583
 VJAIM     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 BVATP    -0.00599001 -0.00024068 -0.00024068 -0.00024670 -0.00671809
 BVATM    -0.00000032 -0.00105840 -0.00105840 -0.00033872 -0.00245583
 BJATP    -0.00098502 -0.00016804 -0.00016804  0.00000000 -0.00132111
 BJATM    -0.00011134 -0.00006732 -0.00006732  0.00000000 -0.00024598
 BJAIP    -0.00062998  0.00000000  0.00000000  0.00000000 -0.00062998
 BJAIM     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
 Summed:  -0.01643734 -0.00318507 -0.00318507 -0.00058542 -0.02339290
 
      Reference energy:         -15.3360961080
      E2 (Non-variational):      -0.0233928976
      E2 (Variational):          -0.0233928901
      Total energy:             -15.3594889980
      Residual norm:              0.0000003280
      Reference weight:           0.99240
 
      Contributions to the CASPT2 correlation energy
      Active & Virtual Only:         -0.0138235624
      One Inactive Excited:          -0.0074785900
      Two Inactive Excited:          -0.0020907452
 
 
----------------------------------------------------------------------------------------------------
 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
 
********************************************************************************
  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: a1 
 
          Orbital        1         2         3         4         5         6
          Occ. No.      1.9965    1.9734    0.0249    0.0036    0.0015    0.0005
 
        1 CL    1s      0.5929    0.0160    0.2098    0.2730   -0.6550    0.0631
        2 CL    1s      0.4218    0.2296    0.7606    1.1614   -1.0332   -2.2103
        3 CL    2pz     0.0620    0.4272   -0.7055    0.6736   -0.1980    0.7263
        4 CL    2pz     0.0742    0.2410   -0.5581   -1.7758    0.8010    0.6491
        5 H     1s      0.0414   -0.6022   -1.4988   -1.4888    1.3301    1.6612
        6 H     1s     -0.0213    0.0429    0.0300   -0.2051    1.0966    0.7556
        7 H     1s      0.0191    0.0198    0.1130    0.1774   -0.6212   -0.8865
        8 H     2pz     0.0179   -0.0997   -0.2910   -0.9799    0.6067    1.7479
        9 H     2pz    -0.0024   -0.0096   -0.1024   -0.2603    0.8627    0.2089

      Molecular orbitals for symmetry species 2: b1 
 
          Orbital        1         2         3
          Occ. No.      1.9893    0.0081    0.0020
 
        1 CL    2px     0.5325   -1.0443    0.5312
        2 CL    2px     0.5343    0.7666   -1.0825
        3 H     2px     0.0655    0.4130    1.0812
        4 H     2px     0.0260    0.1636    0.1652

      Molecular orbitals for symmetry species 3: b2 
 
          Orbital        1         2         3
          Occ. No.      1.9893    0.0081    0.0020
 
        1 CL    2py    -0.5325    1.0443   -0.5312
        2 CL    2py    -0.5343   -0.7666    1.0825
        3 H     2py    -0.0655   -0.4130   -1.0812
        4 H     2py    -0.0260   -0.1636   -0.1652
 
 
 
      Mulliken population Analysis:
      -----------------------------
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             CL      H     
      1s     1.8869  0.9415
      2px    1.9230  0.0766
      2pz    1.1318  0.0406
      2py    1.9230  0.0766
      Total  6.8647  1.1353
 
      N-E    0.1353 -0.1353
 
      Total electronic charge=    8.000000
 
      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
        CL    :E           H     :E             1.199
 
 
      Expectation values of various properties:
      -----------------------------------------
 
 
      Molecular Properties:
         ---------------------
 
 


       0-st cartesian moments: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 Component                                                                                                                          
 Total electronic            -8.00000000
 Total nuclear                8.00000000
 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    -17.26464658
 Total nuclear                0.00000000      0.00000000     16.80000000
 Total                        0.00000000      0.00000000     -0.46464658
      Total                        0.00000000      0.00000000     -1.18101376 Debye


       2-nd cartesian moments: origin at (  0.00000000,  0.00000000,  2.33276811)
      ----------------------------------------------------------------------------
 Component                            XX              XY              XZ              YY              YZ              ZZ            
 Total electronic            -9.73113688      0.00000000      0.00000000     -9.73113688      0.00000000    -12.74915773
 Total nuclear                0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      5.47344794
 Total                       -9.73113688      0.00000000      0.00000000     -9.73113688      0.00000000     -7.27570979



      Cartesian  2-pole moment: origin at (  0.00000000,  0.00000000,  2.33276811)
      ----------------------------------------------------------------------------
 Component                            XX              XY              XZ              YY              YZ              ZZ            
 Total electronic             1.50901043      0.00000000      0.00000000      1.50901043      0.00000000     -3.01802085
 Total nuclear               -2.73672397      0.00000000      0.00000000     -2.73672397      0.00000000      5.47344794
 Total                       -1.22771355      0.00000000      0.00000000     -1.22771355      0.00000000      2.45542709

 
  Total CASPT2 energies:
      CASPT2 Root  1     Total energy:    -15.35948900
 
      ********************************************************************************
      CASPT2 TIMING INFO:             CPU(s)          I/O(s)  
        Inizialization                    0.01            0.02
        CASPT2 equations                  3.46            0.55
        Properties                        0.76            0.11
        Gradient/MS coupling              0.00            0.00
       Total time                         4.23            0.68
 
  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                         
  
      8 ( 3:1:  2/  2) 20 20 20         -0.989999         0.980099
     16 ( 3:1:  2/  4) 02 20 20          0.097067         0.009422
 
 
  I/O statistics
  --------------
 
  Unit  Name          Xtent      pages      MBytes     pages      MBytes
                     (MBytes)     in          in        out        out  
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  10   LUCIEX          0.05       0.00       0.00       0.00       0.00
  11   JOBMIX          0.57       0.00       0.00       0.03       0.54
  12   RUNFILE         0.08       0.01       0.05       0.01       0.05
  15   JOBIPH          0.57       0.03       0.09       0.00       0.00
  16   MOLONE          0.46       0.01       0.01       0.01       0.01
  20   ORDINT          2.28       0.02       6.03       0.00       0.03
  30   DRARR           0.00       0.00       0.00       0.00       0.00
  50   LUHLF1          4.63       7.33       3.13       3.69       1.64
  60   LUHLF2         28.92       2.62       5.64       0.25       0.32
  70   LUHLF3          2.53       0.05       0.09       0.03       0.08
  77   ONEINT          0.98       0.00       1.95       0.00       0.00
  80   MOLINT          3.67       0.40       0.19       0.24       0.17
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  Total                          10.47      17.17       4.27       2.84
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 
 
 
  Memory allocation map at Finish
  ---------------------
 
  FldNam   VarTyp            ID            Length             iPos
  - - - - - - - - - - - - - - - - - - - - - - - - -
  LCI       REAL             49                 55            2640485
  - - - - - - - - - - - - - - - - - - - - - - - - -
--- Stop Module:  caspt2 at Fri Oct  7 14:26:40 2016 /rc=0 ---
--- Start Module: seward at Fri Oct  7 14:26:41 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:26:41 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
 Basis Set     1 Label: CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ.
 Basis set is read from library:basis_library 
 Basis Set Reference(s):
     Ref: W.R. Wadt and P.J. Hay, J. Chem. Phys. 82 (1985) 284                       
     core [Ne], Valence [3s, 3p]                                                     
 
 
 
 
 Basis Set     2 Label: H.ANO-L...3S2P.
 Basis set is read from library:basis_library 
 Basis Set Reference(s):
     P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos                                  
     Theor. Chim. Acta 77, 291 (1990)                                                
 
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  3
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals modified with ECP contributions
                  Electric potential for     2 points
                  Electric field integrals for     2 points
 
               ****************************************************************************************
               *                                                                                      *
               *                                     HCl molecule                                     *
               *                                                                                      *
               ****************************************************************************************
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the yz-plane  
                    Reflection in the xz-plane  
 
 
                    Character Table for C2v
 
                             E   s(yz) s(xz) C2(z)
                    a1       1     1     1     1  z
                    b1       1    -1     1    -1  x, xz, Ry
                    b2       1     1    -1    -1  y, yz, Rx
                    a2       1    -1    -1     1  xy, Rz, I
 
                    Unitary symmetry adaptation
 
 
      Basis set label:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ...... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  7.000000 au
      Associated Actual Charge    17.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       3       2        X                  
         p       3       2        X                  
 
      Effective Core Potential specification:
      =======================================
 
      Projection basis set 
      Shell  nPrim  nBasis 
         s      18      18
         p      17      17
         d      15      15
 
       Label   Cartesian Coordinates / Bohr
 
 CL                 0.0000000000        0.0000000000        2.4000000000
      Basis set label:H.ANO-L...3S2P...... 
 
      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       8       3        X                  
         p       4       2        X                  
 
       Label   Cartesian Coordinates / Bohr
 
 H                  0.0000000000        0.0000000000        0.0000000000
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      CL               0.000000       0.000000       2.400000              0.000000       0.000000       1.270025
        2      H                0.000000       0.000000       0.000000              0.000000       0.000000       0.000000
 
 
      Rigid rotor info:
         -----------------
 
 
 
                    Total mass (a) :  35.97668
 
                    Center of mass 
                          X          Y          Z   
                       0.00000    0.00000    2.33277
 
                    Reference system based on center of mass
                    Coordinates and Masses of Atoms, in au and a
                          X          Y          Z        Mass
                       0.00000    0.00000    0.06723   34.96885
                       0.00000    0.00000   -2.33277    1.00782
 
                    The Moment of Inertia Tensor / au
                                     X          Y        Z     
                    X            0.1029E+05
                    Y            0.0000E+00 0.1029E+05
                    Z            0.0000E+00 0.0000E+00 0.0000E+00
 
                    The Principal Axis and Moment of Inertia (au)
                    Eigenvalues :0.1029E+05 0.1029E+05 0.0000E+00
                                     X'         Y'       Z'    
                    Eigenvectors:
                    X            0.1000E+01 0.0000E+00 0.0000E+00
                    Y            0.0000E+00 0.1000E+01 0.0000E+00
                    Z            0.0000E+00 0.0000E+00 0.1000E+01
 
                    The Rotational Constants
                            (cm-1)            (GHz)
                             10.669          319.850
                             10.669          319.850
 
 
                    *******************************************
                    *                                         *
                    * 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) =   21.338
 
                    E(J= 2) =   64.014
 
                    E(J= 3) =  128.029
 
                    E(J= 4) =  213.381
 
                    E(J= 5) =  320.072
 
 
 
      Primitive basis info:
         ---------------------
 
 
 
                    *****************************************************
                    ******** Primitive Basis Functions (Valence) ********
                    *****************************************************
 
 
 Basis set:CL.ECP.HW.3S3P.2S2P.7E-LANL2DZ......                                            
 
                  Type         
                   s
           No.      Exponent    Contraction Coefficients
            1  0.223100000D+01  -0.490059   0.000000
            2  0.472000000D+00   1.254268   0.000000
            3  0.163100000D+00   0.000000   1.000000
 
                  Type         
                   p
           No.      Exponent    Contraction Coefficients
            4  0.629600000D+01  -0.063564   0.000000
            5  0.633300000D+00   1.014136   0.000000
            6  0.181900000D+00   0.000000   1.000000
 
 
 Basis set:H.ANO-L...3S2P......                                                            
 
                  Type         
                   s
           No.      Exponent    Contraction Coefficients
            7  0.188614450D+03   0.000964  -0.001312   0.002422
            8  0.282765960D+02   0.007492  -0.010345   0.020338
            9  0.642483000D+01   0.037595  -0.050495   0.089639
           10  0.181504100D+01   0.143395  -0.207386   0.442291
           11  0.591063000D+00   0.348636  -0.435088   0.575714
           12  0.212149000D+00   0.438297  -0.024730  -0.980289
           13  0.798910000D-01   0.165107   0.322526  -0.672154
           14  0.279620000D-01   0.021023   0.707275   1.141768
 
                  Type         
                   p
           No.      Exponent    Contraction Coefficients
           15  0.230500000D+01   0.112790  -0.210869
           16  0.806750000D+00   0.418508  -0.594380
           17  0.282362000D+00   0.470008   0.089689
           18  0.988270000D-01   0.182626   0.861163
 
  Number of primitives                                    32
  Number of basis functions                               17
 
 
  Centers for electric field option                           
  mat. size =     3x    2
   0.00000000 0.00000000
   0.00000000 0.00000000
   2.40000000 0.00000000
 
      SO/AO info:
       -----------
 
 
                    **************************************************
                    ******** Symmetry adapted Basis Functions ********
                    **************************************************
 
 
           Irreducible representation : a1 
           Basis function(s) of irrep: z                                                                               
 
 Basis Label        Type   Center Phase
   1   CL           1s        1     1
   2   CL           1s        1     1
   3   CL           2pz       1     1
   4   CL           2pz       1     1
   5   H            1s        2     1
   6   H            1s        2     1
   7   H            1s        2     1
   8   H            2pz       2     1
   9   H            2pz       2     1
 
           Irreducible representation : b1 
           Basis function(s) of irrep: x, xz, Ry                                                                       
 
 Basis Label        Type   Center Phase
  10   CL           2px       1     1
  11   CL           2px       1     1
  12   H            2px       2     1
  13   H            2px       2     1
 
           Irreducible representation : b2 
           Basis function(s) of irrep: y, yz, Rx                                                                       
 
 Basis Label        Type   Center Phase
  14   CL           2py       1     1
  15   CL           2py       1     1
  16   H            2py       2     1
  17   H            2py       2     1
 
      Basis set specifications :
      Symmetry species        a1  b1  b2  a2 
      Basis functions           9   4   4   0
 
 
            Nuclear Potential Energy              2.91666667 au
 
 
      Basis set specifications :
      Symmetry species         a1   b1   b2   a2 
      Basis functions            9    4    4    0
 
 
 Header from vector file:
 
* SCF orbitals                                                                  
 


       1-st cartesian moments: origin at (  0.00000000,  0.00000000,  0.00000000)
      ----------------------------------------------------------------------------
 orbital contributions printed for occupation numbers gt.0.10D-05

 Irrep  Orb   Occupation               X               Y               Z                                                            
 ------------------------------------------------------------------------                                                            
    1    1    2.00000000      0.00000000      0.00000000     -3.86117760
    1    2    2.00000000      0.00000000      0.00000000     -4.15294444
    2    1    2.00000000      0.00000000      0.00000000     -4.67720460
    3    1    2.00000000      0.00000000      0.00000000     -4.67720460
 ------------------------------------------------------------------------                                                            
 Total electronic             0.00000000      0.00000000    -17.36853123
 Total nuclear                0.00000000      0.00000000     16.80000000
 Total                        0.00000000      0.00000000     -0.56853123
      Total                        0.00000000      0.00000000     -1.44506218 Debye


       2-nd cartesian moments: origin at (  0.00000000,  0.00000000,  2.33276811)
      ----------------------------------------------------------------------------
 orbital contributions printed for occupation numbers gt.0.10D-05

 Irrep  Orb   Occupation              XX              XY              XZ              YY              YZ              ZZ            
 ------------------------------------------------------------------------------------------------------------------------            
    1    1    2.00000000     -1.75828654      0.00000000      0.00000000     -1.75828654      0.00000000     -2.75885816
    1    2    2.00000000     -1.49001822      0.00000000      0.00000000     -1.49001822      0.00000000     -6.25046654
    2    1    2.00000000     -4.83951625      0.00000000      0.00000000     -1.61317208      0.00000000     -1.77418478
    3    1    2.00000000     -1.61317208      0.00000000      0.00000000     -4.83951625      0.00000000     -1.77418478
 ------------------------------------------------------------------------------------------------------------------------            
 Total electronic            -9.70099310      0.00000000      0.00000000     -9.70099310      0.00000000    -12.55769426
 Total nuclear                0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      5.47344794
 Total                       -9.70099310      0.00000000      0.00000000     -9.70099310      0.00000000     -7.08424631



      Cartesian  2-pole moment: origin at (  0.00000000,  0.00000000,  2.33276811)
      ----------------------------------------------------------------------------
 orbital contributions printed for occupation numbers gt.0.10D-05

 Irrep  Orb   Occupation              XX              XY              XZ              YY              YZ              ZZ            
 ------------------------------------------------------------------------------------------------------------------------            
    1    1    2.00000000      0.50028581      0.00000000      0.00000000      0.50028581      0.00000000     -1.00057163
    1    2    2.00000000      2.38022416      0.00000000      0.00000000      2.38022416      0.00000000     -4.76044832
    2    1    2.00000000     -3.14583782      0.00000000      0.00000000      1.69367843      0.00000000      1.45215939
    3    1    2.00000000      1.69367843      0.00000000      0.00000000     -3.14583782      0.00000000      1.45215939
 ------------------------------------------------------------------------------------------------------------------------            
 Total electronic             1.42835058      0.00000000      0.00000000      1.42835058      0.00000000     -2.85670116
 Total nuclear               -2.73672397      0.00000000      0.00000000     -2.73672397      0.00000000      5.47344794
 Total                       -1.30837339      0.00000000      0.00000000     -1.30837339      0.00000000      2.61674678



       3-rd cartesian moments: origin at (  0.00000000,  0.00000000,  2.33276811)
      ----------------------------------------------------------------------------
 orbital contributions printed for occupation numbers gt.0.10D-05

 Irrep  Orb   Occupation             XXX             XXY             XXZ             XYY             XYZ             XZZ            
 ------------------------------------------------------------------------------------------------------------------------            
    1    1    2.00000000      0.00000000      0.00000000      0.50713402      0.00000000      0.00000000      0.00000000
    1    2    2.00000000      0.00000000      0.00000000      0.16216307      0.00000000      0.00000000      0.00000000
    2    1    2.00000000      0.00000000      0.00000000      0.08771453      0.00000000      0.00000000      0.00000000
    3    1    2.00000000      0.00000000      0.00000000      0.02923818      0.00000000      0.00000000      0.00000000
 ------------------------------------------------------------------------------------------------------------------------            
 Total electronic             0.00000000      0.00000000      0.78624980      0.00000000      0.00000000      0.00000000
 Total nuclear                0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
 Total                        0.00000000      0.00000000      0.78624980      0.00000000      0.00000000      0.00000000

 Irrep  Orb   Occupation             YYY             YYZ             YZZ             ZZZ                                            
 ----------------------------------------------------------------------------------------                                            
    1    1    2.00000000      0.00000000      0.50713402      0.00000000      3.15076467
    1    2    2.00000000      0.00000000      0.16216307      0.00000000      6.95219697
    2    1    2.00000000      0.00000000      0.02923818      0.00000000      0.32603551
    3    1    2.00000000      0.00000000      0.08771453      0.00000000      0.32603551
 ----------------------------------------------------------------------------------------                                            
 Total electronic             0.00000000      0.78624980      0.00000000     10.75503266
 Total nuclear                0.00000000      0.00000000      0.00000000    -12.69234668
 Total                        0.00000000      0.78624980      0.00000000     -1.93731402


      Cartesian  3-pole moment: origin at (  0.00000000,  0.00000000,  2.33276811)
      ----------------------------------------------------------------------------
 orbital contributions printed for occupation numbers gt.0.10D-05

 Irrep  Orb   Occupation             XXX             XXY             XXZ             XYY             XYZ             XZZ            
 ------------------------------------------------------------------------------------------------------------------------            
    1    1    2.00000000      0.00000000      0.00000000     -0.81468131      0.00000000      0.00000000      0.00000000
    1    2    2.00000000      0.00000000      0.00000000     -3.23285388      0.00000000      0.00000000      0.00000000
    2    1    2.00000000      0.00000000      0.00000000     -0.00220778      0.00000000      0.00000000      0.00000000
    3    1    2.00000000      0.00000000      0.00000000     -0.14839866      0.00000000      0.00000000      0.00000000
 ------------------------------------------------------------------------------------------------------------------------            
 Total electronic             0.00000000      0.00000000     -4.19814163      0.00000000      0.00000000      0.00000000
 Total nuclear                0.00000000      0.00000000      6.34617334      0.00000000      0.00000000      0.00000000
 Total                        0.00000000      0.00000000      2.14803171      0.00000000      0.00000000      0.00000000

 Irrep  Orb   Occupation             YYY             YYZ             YZZ             ZZZ                                            
 ----------------------------------------------------------------------------------------                                            
    1    1    2.00000000      0.00000000     -0.81468131      0.00000000      1.62936262
    1    2    2.00000000      0.00000000     -3.23285388      0.00000000      6.46570775
    2    1    2.00000000      0.00000000     -0.14839866      0.00000000      0.15060644
    3    1    2.00000000      0.00000000     -0.00220778      0.00000000      0.15060644
 ----------------------------------------------------------------------------------------                                            
 Total electronic             0.00000000     -4.19814163      0.00000000      8.39628325
 Total nuclear                0.00000000      6.34617334      0.00000000    -12.69234668
 Total                        0.00000000      2.14803171      0.00000000     -4.29606343


       Electric Potential:  centre no.    1(  0.00000000,  0.00000000,  2.40000000)
      ------------------------------------------------------------------------
 orbital contributions printed for occupation numbers gt.0.10D-05

 Irrep  Orb   Occupation                                                                                                            
 ----------------------------------------                                                                                            
    1    1    2.00000000     -1.40206058
    1    2    2.00000000     -1.19718216
    2    1    2.00000000     -1.27602924
    3    1    2.00000000     -1.27602924
 ----------------------------------------                                                                                            
 Total electronic            -5.15130122
 Total nuclear                0.41666667
 Total                       -4.73463455


       Electric Potential:  centre no.    2(  0.00000000,  0.00000000,  0.00000000)
      ------------------------------------------------------------------------
 orbital contributions printed for occupation numbers gt.0.10D-05

 Irrep  Orb   Occupation                                                                                                            
 ----------------------------------------                                                                                            
    1    1    2.00000000     -1.09102370
    1    2    2.00000000     -1.27618594
    2    1    2.00000000     -0.73438353
    3    1    2.00000000     -0.73438353
 ----------------------------------------                                                                                            
 Total electronic            -3.83597670
 Total nuclear                2.91666667
 Total                       -0.91931003


       Electric field:  centre no.    1(  0.00000000,  0.00000000,  2.40000000)
      ------------------------------------------------------------------------
 orbital contributions printed for occupation numbers gt.0.10D-05

 Irrep  Orb   Occupation               X               Y               Z                                                            
 ------------------------------------------------------------------------                                                            
    1    1    2.00000000      0.00000000      0.00000000     -0.22018785
    1    2    2.00000000      0.00000000      0.00000000      0.18744817
    2    1    2.00000000      0.00000000      0.00000000     -0.00979070
    3    1    2.00000000      0.00000000      0.00000000     -0.00979070
 ------------------------------------------------------------------------                                                            
 Total electronic             0.00000000      0.00000000     -0.05232107
 Total nuclear                0.00000000      0.00000000      0.17361111
 Total                        0.00000000      0.00000000      0.12129004


       Electric field:  centre no.    2(  0.00000000,  0.00000000,  0.00000000)
      ------------------------------------------------------------------------
 orbital contributions printed for occupation numbers gt.0.10D-05

 Irrep  Orb   Occupation               X               Y               Z                                                            
 ------------------------------------------------------------------------                                                            
    1    1    2.00000000      0.00000000      0.00000000      0.43176295
    1    2    2.00000000      0.00000000      0.00000000      0.33727446
    2    1    2.00000000      0.00000000      0.00000000      0.21810573
    3    1    2.00000000      0.00000000      0.00000000      0.21810573
 ------------------------------------------------------------------------                                                            
 Total electronic             0.00000000      0.00000000      1.20524886
 Total nuclear                0.00000000      0.00000000     -1.21527778
 Total                        0.00000000      0.00000000     -0.01002892
 ***
 *** WARNING:
 *** Guessorb did not produce start orbitals!!!
 ***
 
  I/O statistics
  --------------
 
  Unit  Name          Xtent      pages      MBytes     pages      MBytes
                     (MBytes)     in          in        out        out  
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
   2   ONEINT          0.98       0.00       0.00       0.00       1.95
  11   RUNFILE         0.08       0.01       0.05       0.00       0.00
  22   RYSRW           0.67       0.02       0.53       0.00       0.00
  77   ONEINT          0.98       0.00       1.95       0.00       0.00
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  Total                           0.03       2.53       0.00       1.95
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 

 CPU times:
                            1
 k4                       0.00
 k2                       0.00
 Seward                   0.04
 Communication            0.00

 Elapsed times:
                            1
 k4                       0.00
 k2                       0.00
 Seward                   0.41
 Communication            0.00

 Task statistic:
                            1
 Tasks                       0.
 SO_ShlQ                     0.
 
--- Stop Module:  seward at Fri Oct  7 14:26:42 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:26:42 2016 /rc=0 ---
--- Module auto spent 9 seconds