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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         = test016.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test016.input.6493
  |   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 14:27:30 2016 

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

  &VIBROT &END
    RoVibrational spectrum
    Title
    H2 1Sg+
    Atoms
      0 H 0 H
    Potential
      0.800 -1.01861680
      1.000 -1.12334182
      1.100 -1.14893328
      1.200 -1.16386650
      1.300 -1.17132170
      1.400 -1.17348513
      1.500 -1.17189290
      1.600 -1.16764454
      1.700 -1.16153973
      1.800 -1.15416786
      1.900 -1.14596802
      2.000 -1.13727000
      2.100 -1.12832304
      2.200 -1.11931621
      2.400 -1.10166363
      2.800 -1.07005364
      3.200 -1.04530454
      3.600 -1.02767731
      4.000 -1.01612682
      5.000 -1.00367427
      6.000 -1.00077274
      10.00 -0.99997057
    Grid
      450
    Range
      0.4 5.0
    Vibrations
      3
    Rotations
      0 3
    Orbital
      0
 >>COPY $Project.VibWvs $Project.VibWvs_GS
  &VIBROT &END
    RoVibrational spectrum
    Title
    H2 1Pu
    Atoms
      0 H 0 H
    Potential
      0.800 -0.42551985
      1.000 -0.57191384
      1.100 -0.61602598
      1.200 -0.64805116
      1.300 -0.67126306
      1.400 -0.68794049
      1.500 -0.69970706
      1.600 -0.70774314
      1.700 -0.71292179
      1.800 -0.71589877
      1.900 -0.71717290
      2.000 -0.71712800
      2.100 -0.71606216
      2.200 -0.71420874
      2.400 -0.70883728
      2.800 -0.69461676
      3.200 -0.67921291
      3.600 -0.66464735
      4.000 -0.65175468
      5.000 -0.62788932
      6.000 -0.61403297
      10.00 -0.59852060
    Grid
      450
    Range
      0.4 5.0
    Vibrations
      3
    Rotations
      1 4
    Orbital
      1
 >>COPY $Project.VibWvs $Project.VibWvs_XS
 >>LINK $Project.VibWvs_GS VIBWVS1
 >>LINK $Project.VibWvs_XS VIBWVS2
  &VIBROT &END
    Transition moments
    Observable
    Dipole Moment
      0.800 0.57938359
      1.000 0.62852037
      1.100 0.65216622
      1.200 0.67506184
      1.300 0.69709869
      1.400 0.71821433
      1.500 0.73833904
      1.600 0.75741713
      1.700 0.77538706
      1.800 0.79219774
      1.900 0.80778988
      2.000 0.82211035
      2.100 0.83510594
      2.200 0.84672733
      2.400 0.86565481
      2.800 0.88532063
      3.200 0.88056207
      3.600 0.85474708
      4.000 0.81515210
      5.000 0.70549066
      6.000 0.62103112
      10.00 0.46501146

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

--- Start Module: vibrot at Fri Oct  7 14:27:30 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module VibRot with 2000 MB of memory
                                              at 14:27:30 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 

 Vibration-Rotation spectrum for the HH   molecule.
 H2 1Sg+                                                                        
  

 Rotational quantum number range   0  3
 Electronic angular momentum       0
 Vibrational quantum number range  0  2
 Mass of atom   1 H    0.183715D+04 au
 Mass of atom   1 H    0.183715D+04 au
 Reduced mass          0.918576D+03 au

 Statistics for numerical integration
 Number of steps           449
 Step length               0.005638
 Radial integration range  0.400000  5.000000 au
 logarithmic range        -0.916291  1.609438

 Spectroscopic constants will be computed
 Matrix elements of operators will not be computed

 Potential read from input
       R(au)     E(au)
     0.800000   -1.018617
     1.000000   -1.123342
     1.100000   -1.148933
     1.200000   -1.163866
     1.300000   -1.171322
     1.400000   -1.173485
     1.500000   -1.171893
     1.600000   -1.167645
     1.700000   -1.161540
     1.800000   -1.154168
     1.900000   -1.145968
     2.000000   -1.137270
     2.100000   -1.128323
     2.200000   -1.119316
     2.400000   -1.101664
     2.800000   -1.070054
     3.200000   -1.045305
     3.600000   -1.027677
     4.000000   -1.016127
     5.000000   -1.003674
     6.000000   -1.000773
    10.000000   -0.999971
 Generating plot file:VIBPLT0 

 Scaling parameter for potential:    1.000000

 extremum points
                        R(au)         Value
 Min point            1.402108     -1.173486
 Extrapolated value at infinity    -0.999941


 Eigenstates

  Vib. q.n.   Rot. q.n.    Energy
      1           0      0.009928
      2           0      0.028886
      3           0      0.046777
      1           1      0.010467
      2           1      0.029398
      3           1      0.047262
      1           2      0.011540
      2           2      0.030417
      3           2      0.048227
      1           3      0.013138
      2           3      0.031934
      3           3      0.049664

     Rotational constants for vibrational quantum number  0
     B=0.592545E+02 cm-1     D=0.446806E-01 cm-1
     Observed and computed term values (cm-1)
       1        0.118333E+03        0.118330E+03        0.284958E-02
       2        0.353917E+03        0.353918E+03       -0.158310E-02
       3        0.704620E+03        0.704619E+03        0.316620E-03

     Rotational constants for vibrational quantum number  1
     B=0.562605E+02 cm-1     D=0.428924E-01 cm-1
     Observed and computed term values (cm-1)
       1        0.112352E+03        0.112349E+03        0.267762E-02
       2        0.336017E+03        0.336019E+03       -0.148757E-02
       3        0.668950E+03        0.668949E+03        0.297513E-03

     Rotational constants for vibrational quantum number  2
     B=0.532882E+02 cm-1     D=0.409298E-01 cm-1
     Observed and computed term values (cm-1)
       1        0.106415E+03        0.106413E+03        0.247222E-02
       2        0.318254E+03        0.318256E+03       -0.137345E-02
       3        0.633565E+03        0.633565E+03        0.274691E-03

     Rotational constants B(nv) and D(nv) in cm-1
       1        0.592545E+02        0.446806E-01
       2        0.562605E+02        0.428924E-01
       3        0.532882E+02        0.409298E-01

     Spectroscopic constants De=0.456474E-01 cm-1  Betae=-.187541E-02 cm-1
     Observed and computed D values
       0        0.446806E-01        0.447097E-01       -0.290806E-04
       1        0.428924E-01        0.428343E-01        0.581612E-04
       2        0.409298E-01        0.409589E-01       -0.290806E-04

     Spectroscopic constants Be,Alphae and Gammae
     Be=0.607596E+02 cm-1    Alphae=0.301566E+01 cm-1    Gammae=0.108447E-01
     Observed and computed B values
       0        0.592545E+02        0.592545E+02       -0.568434E-13
       1        0.562605E+02        0.562605E+02        0.120792E-12
       2        0.532882E+02        0.532882E+02        0.710543E-14

     Vibrational constants we  =0.442749E+04 cm-1
                           wexe=-.142436E+03 cm-1
                           weye=0.562846E+01 cm-1
     Observed and computed band origins
       0        0.217884E+04        0.217884E+04       -0.207365E-09
       1        0.633976E+04        0.633976E+04       -0.930413E-09
       2        0.102665E+05        0.102665E+05       -0.218643E-08


     Spectroscopic constants for H H 


     Range of J-values used in fit  0  3
     Range of v-values used in fit  0  2



     Re(a)                 0.7420
     De(ev)                4.7222
     D0(ev)                4.4520
     we(cm-1)        0.442749E+04
     wexe(cm-1)      -.142436E+03
     weye(cm-1)      0.562846E+01
     Be(cm-1)        0.607596E+02
     Alphae(cm-1)    0.301566E+01
     Gammae(cm-1)    0.108447E-01
     Dele(cm-1)      0.456474E-01
     Betae(cm-1)     -.187541E-02


     Max deviation in term values is  0.81E-02 cm(-1)


     Term values(observed and computed) in cm(-1)

 J-value         0                     1                     2                     3

 v-value
     0   2178.84   2178.84     2297.17   2297.17     2532.76   2532.76     2883.46   2883.46
     1   6339.76   6339.76     6452.11   6452.11     6675.77   6675.78     7008.71   7008.71
     2  10266.45  10266.45    10372.87  10372.87    10584.71  10584.71    10900.02  10900.01


     observed G-values in cm(-1)

     v      G(v)     deltaG(v+1/2)
     0    2178.84
                       4160.91
     1    6339.76
                       3926.70
     2   10266.45
--- Stop Module:  vibrot at Fri Oct  7 14:27:30 2016 /rc=0 ---
--- Start Module: vibrot at Fri Oct  7 14:27:31 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module VibRot with 2000 MB of memory
                                              at 14:27:31 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 

 Vibration-Rotation spectrum for the HH   molecule.
 H2 1Pu                                                                         
  

 Rotational quantum number range   1  4
 Electronic angular momentum       1
 Vibrational quantum number range  0  2
 Mass of atom   1 H    0.183715D+04 au
 Mass of atom   1 H    0.183715D+04 au
 Reduced mass          0.918576D+03 au

 Statistics for numerical integration
 Number of steps           449
 Step length               0.005638
 Radial integration range  0.400000  5.000000 au
 logarithmic range        -0.916291  1.609438

 Spectroscopic constants will be computed
 Matrix elements of operators will not be computed

 Potential read from input
       R(au)     E(au)
     0.800000   -0.425520
     1.000000   -0.571914
     1.100000   -0.616026
     1.200000   -0.648051
     1.300000   -0.671263
     1.400000   -0.687940
     1.500000   -0.699707
     1.600000   -0.707743
     1.700000   -0.712922
     1.800000   -0.715899
     1.900000   -0.717173
     2.000000   -0.717128
     2.100000   -0.716062
     2.200000   -0.714209
     2.400000   -0.708837
     2.800000   -0.694617
     3.200000   -0.679213
     3.600000   -0.664647
     4.000000   -0.651755
     5.000000   -0.627889
     6.000000   -0.614033
    10.000000   -0.598521
 Generating plot file:VIBPLT0 

 Scaling parameter for potential:    1.000000

 extremum points
                        R(au)         Value
 Min point            1.945079     -0.717296
 Extrapolated value at infinity    -0.596055


 Eigenstates

  Vib. q.n.   Rot. q.n.    Energy
      1           1      0.005725
      2           1      0.016393
      3           1      0.026476
      1           2      0.006284
      2           2      0.016924
      3           2      0.026981
      1           3      0.007117
      2           3      0.017715
      3           3      0.027732
      1           4      0.008217
      2           4      0.018761
      3           4      0.028724

     Rotational constants for vibrational quantum number  0
     B=0.307419E+02 cm-1     D=0.196323E-01 cm-1
     Observed and computed term values (cm-1)
       2        0.122657E+03        0.122653E+03        0.376424E-02
       3        0.305453E+03        0.305455E+03       -0.263497E-02
       4        0.546993E+03        0.546992E+03        0.627373E-03

     Rotational constants for vibrational quantum number  1
     B=0.292123E+02 cm-1     D=0.188564E-01 cm-1
     Observed and computed term values (cm-1)
       2        0.116551E+03        0.116547E+03        0.365653E-02
       3        0.290235E+03        0.290237E+03       -0.255957E-02
       4        0.519712E+03        0.519712E+03        0.609422E-03

     Rotational constants for vibrational quantum number  2
     B=0.277355E+02 cm-1     D=0.181245E-01 cm-1
     Observed and computed term values (cm-1)
       2        0.110656E+03        0.110652E+03        0.354086E-02
       3        0.275540E+03        0.275542E+03       -0.247861E-02
       4        0.493367E+03        0.493367E+03        0.590144E-03

     Rotational constants B(nv) and D(nv) in cm-1
       1        0.307419E+02        0.196323E-01
       2        0.292123E+02        0.188564E-01
       3        0.277355E+02        0.181245E-01

     Spectroscopic constants De=0.200019E-01 cm-1  Betae=-.753882E-03 cm-1
     Observed and computed D values
       0        0.196323E-01        0.196250E-01        0.733284E-05
       1        0.188564E-01        0.188711E-01       -0.146657E-04
       2        0.181245E-01        0.181172E-01        0.733284E-05

     Spectroscopic constants Be,Alphae and Gammae
     Be=0.315264E+02 cm-1    Alphae=0.158234E+01 cm-1    Gammae=0.263884E-01
     Observed and computed B values
       0        0.307419E+02        0.307419E+02       -0.248690E-13
       1        0.292123E+02        0.292123E+02        0.156319E-12
       2        0.277355E+02        0.277355E+02        0.312639E-12

     Vibrational constants we  =0.258545E+04 cm-1
                           wexe=-.154876E+03 cm-1
                           weye=0.201751E+02 cm-1
     Observed and computed band origins
       0        0.125653E+04        0.125653E+04       -0.670752E-10
       1        0.359779E+04        0.359779E+04       -0.405180E-09
       2        0.581088E+04        0.581088E+04       -0.106593E-08


     Spectroscopic constants for H H 


     Range of J-values used in fit  1  4
     Range of v-values used in fit  0  2



     Re(a)                 1.0293
     De(ev)                3.2990
     D0(ev)                3.1432
     we(cm-1)        0.258545E+04
     wexe(cm-1)      -.154876E+03
     weye(cm-1)      0.201751E+02
     Be(cm-1)        0.315264E+02
     Alphae(cm-1)    0.158234E+01
     Gammae(cm-1)    0.263884E-01
     Dele(cm-1)      0.200019E-01
     Betae(cm-1)     -.753882E-03


     Max deviation in term values is  0.61E+02 cm(-1)


     Term values(observed and computed) in cm(-1)

 J-value         1                     2                     3                     4

 v-value
     0   1256.53   1317.93     1379.18   1440.27     1561.98   1622.60     1803.52   1863.51
     1   3597.79   3656.14     3714.35   3772.39     3888.03   3945.62     4117.51   4174.49
     2   5810.88   5866.28     5921.54   5976.65     6086.42   6141.10     6304.25   6358.35


     observed G-values in cm(-1)

     v      G(v)     deltaG(v+1/2)
     0    1256.53
                       2341.27
     1    3597.79
                       2213.09
     2    5810.88
--- Stop Module:  vibrot at Fri Oct  7 14:27:31 2016 /rc=0 ---
--- Start Module: vibrot at Fri Oct  7 14:27:31 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module VibRot with 2000 MB of memory
                                              at 14:27:31 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 

 Transition moments for the HH   molecule.

 State number 1
 H2 1Sg+                                                                        
  

 Rotational quantum number range   0  3
 Electronic angular momentum       0
 Vibrational quantum number range  0  2
 Mass of atom   1 H    0.183715D+04 au
 Mass of atom   1 H    0.183715D+04 au
 Reduced mass          0.918576D+03 au

 State number 2
 H2 1Pu                                                                         
  

 Rotational quantum number range   1  4
 Electronic angular momentum       1
 Vibrational quantum number range  0  2
 Mass of atom   1 H    0.183715D+04 au
 Mass of atom   1 H    0.183715D+04 au
 Reduced mass          0.918576D+03 au

 Statistics for numerical integration
 Number of steps           449
 Step length               0.005638
 Radial integration range  0.400000  5.000000 au
 logarithmic range        -0.916291  1.609438
 Matrix elements of  1 operators will be computed
 Generating plot file:VIBPLT1 

 Input data for observables

       Dipole Moment     
     R(au)        Value                                                                                                                                                             
    0.8000      0.579384                                                                                                                                                            
    1.0000      0.628520                                                                                                                                                            
    1.1000      0.652166                                                                                                                                                            
    1.2000      0.675062                                                                                                                                                            
    1.3000      0.697099                                                                                                                                                            
    1.4000      0.718214                                                                                                                                                            
    1.5000      0.738339                                                                                                                                                            
    1.6000      0.757417                                                                                                                                                            
    1.7000      0.775387                                                                                                                                                            
    1.8000      0.792198                                                                                                                                                            
    1.9000      0.807790                                                                                                                                                            
    2.0000      0.822110                                                                                                                                                            
    2.1000      0.835106                                                                                                                                                            
    2.2000      0.846727                                                                                                                                                            
    2.4000      0.865655                                                                                                                                                            
    2.8000      0.885321                                                                                                                                                            
    3.2000      0.880562                                                                                                                                                            
    3.6000      0.854747                                                                                                                                                            
    4.0000      0.815152                                                                                                                                                            
    5.0000      0.705491                                                                                                                                                            
    6.0000      0.621031                                                                                                                                                            
   10.0000      0.465011                                                                                                                                                            
     No plot file                                                                                                                                                                   
  Interpolated value at equilibrium for state 1:
    1.4021      0.718649                                                                                                                                                            
 
  Matrix elements of observables.
 Dipole Moment                                                                  
  
 Asymptotic energy difference (au):0.00000000E+00

 Rotational quantum number for potential 1:  0, for potential 2:  1
 --------------------------------------------------------------------------------
 
 Overlap matrix for vibrational wave functions for potential number  1
     0  0    0.298418     1  0    0.000000     1  1    0.399847     2  0    0.000000     2  1    0.000000     2  2    0.456340
 
 Overlap matrix for vibrational wave functions for potential number  2
     0  0    0.552190     1  0    0.000000     1  1    0.742728     2  0    0.000000     2  1    0.000000     2  2    0.847435

 Overlap matrix for pot-1 and pot-2 functions
     0  0   -0.357670     0  1   -0.445372     0  2   -0.438977
     1  0   -0.575964     1  1   -0.370251     1  2   -0.099299
     2  0    0.576019     2  1   -0.078668     2  2   -0.347753
 
 Transition moments over vibrational wave functions (atomic units)
     0  0   -0.275743     0  1   -0.335820     0  2   -0.324074     1  0   -0.461364     1  1   -0.289970     1  2   -0.075776
     2  0    0.478271     2  1   -0.063982     2  2   -0.277089
 
 Energy differences for vibrational wave functions(atomic units)
     0  0    0.048101     0  1    0.058769     0  2    0.068853     1  0    0.029143     1  1    0.039810     1  2    0.049894
     2  0    0.011251     2  1    0.021919     2  2    0.032003
 Energy differences for vibrational wave functions(cm-1)
     0  0     10557.0     0  1     12898.3     0  2     15111.4     1  0      6396.1     1  1      8737.4     1  2     10950.5
     2  0      2469.4     2  1      4810.7     2  2      7023.8
 Oscillator strengths for vibrational wave functions
     0  0    0.002438     0  1    0.004418     0  2    0.004821     1  0    0.004136     1  1    0.002232     1  2    0.000191
     2  0    0.001716     2  1    0.000060     2  2    0.001638
 
 Contributions to inverse lifetimes (ns-1)
No degeneracy factor is included in these values.
     0  0    0.000181     0  1    0.000490     0  2    0.000734     1  0    0.000113     1  1    0.000114     1  2    0.000015
     2  0    0.000007     2  1    0.000001     2  2    0.000054

 Lifetimes (in nano seconds)
   v       tau
   0   3321.36
   1   1653.27
   2   1244.63
--- Stop Module:  vibrot at Fri Oct  7 14:27:31 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:27:32 2016 /rc=0 ---