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*-------------------------------------------------------------------------------
* Molecule: Stilbene
* Features tested: MULA
* Responsible person: Niclas Forsberg (should be)
* Modified by. Giovanni Ghigo (GG) - 11 Jul 2008
* Comments: Plot file can be obtained in eV, cm-1 and nanometers as user request
*-------------------------------------------------------------------------------

 &MULA &END

Title
 Stilbene 1Bu <-- 1Ag

* Maximum total number of vibrational quanta in
* the first, and in the second, state.
MxLevels
  0  2

* Order of trans dip: 0=Franck-Condon approx,
* 1=linear approx etc.
MxOrder of trans dip
  0

OscStr
* This keyword means compute oscillator strengths
* rather than intensities.

* To give a reasonable appearance to the eye, the spectral lines are
* shown as lorenzian profiles with an artificial lifetime broadening.
BroadPlot
LifeTime
 32.9E-15

* Plot file in cm-1 (default is eV)
CM-1

* Plot file in nanometers (default is eV)
*NANO

* Plot window, in the appropriate units.
PlotWindow
* 4.0 4.4
 28000.0  38000.0
* 280. 305.

* Transitions we want to print from first and to second state
* Default all printed
Transitions
 First state
  0
 Second
  0 1 2

* The electronic Te energies.
Energies
 First
  0.0 eV
 Second
  3.78 eV

* List of individual atoms and their designation
ATOMs
 C10
 C11
 C20
 C21
 C30
 C31
 C40
 C41
 C50
 C51
 C60
 C61
 C70
 C71
 H10
 H11
 H30
 H31
 H40
 H41
 H50
 H51
 H60
 H61
 H70
 H71
End Atoms

Geometry
 Cartesian
 First
     C10      0.0011615373      1.2758588706      0.0000000000
     C11     -0.0011615373     -1.2758588706      0.0000000000
     C20      2.2392355029      2.9405419851      0.0000000000
     C21     -2.2392355029     -2.9405419851      0.0000000000
     C30      1.8606061377      5.5662424891      0.0000000000
     C31     -1.8606061377     -5.5662424891      0.0000000000
     C40      3.8997593514      7.2494037121      0.0000000000
     C41     -3.8997593514     -7.2494037121      0.0000000000
     C50      6.3722949644      6.3282738925      0.0000000000
     C51     -6.3722949644     -6.3282738925      0.0000000000
     C60      6.7812658635      3.7108348645      0.0000000000
     C61     -6.7812658635     -3.7108348645      0.0000000000
     C70      4.7439351555      2.0400331291      0.0000000000
     C71     -4.7439351555     -2.0400331291      0.0000000000
     H10     -1.7816928345      2.2671772981      0.0000000000
     H11      1.7816928345     -2.2671772981      0.0000000000
     H30     -0.0462463279      6.3003262212      0.0000000000
     H31      0.0462463279     -6.3003262212      0.0000000000
     H40      3.5532201462      9.2634016285      0.0000000000
     H41     -3.5532201462     -9.2634016285      0.0000000000
     H50      7.9566001692      7.6182703568      0.0000000000
     H51     -7.9566001692     -7.6182703568      0.0000000000
     H60      8.6885389658      2.9766371826      0.0000000000
     H61     -8.6885389658     -2.9766371826      0.0000000000
     H70      5.1144885004      0.0366212474      0.0000000000
     H71     -5.1144885004     -0.0366212474      0.0000000000
 End

 Second
     C10     -0.0038584296      1.3314033652      0.000000000
     C11      0.0038584296     -1.3314033652      0.000000000
     C20      2.1658198341      2.8915594920      0.000000000
     C21     -2.1658198341     -2.8915594920      0.000000000
     C30      1.8258896657      5.5905180954      0.000000000
     C31     -1.8258896657     -5.5905180954      0.000000000
     C40      3.9004699414      7.2562794636      0.000000000
     C41     -3.9004699414     -7.2562794636      0.000000000
     C50      6.3275763890      6.3201030273      0.000000000
     C51     -6.3275763890     -6.3201030273      0.000000000
     C60      6.7573630010      3.6846518161      0.000000000
     C61     -6.7573630010     -3.6846518161      0.000000000
     C70      4.7117582591      1.9661974680      0.000000000
     C71     -4.7117582591     -1.9661974680      0.000000000
     H10     -1.7962008068      2.2966467913      0.000000000
     H11      1.7962008068     -2.2966467913      0.000000000
     H30     -0.0741522715      6.3351825336      0.000000000
     H31      0.0741522715     -6.3351825336      0.000000000
     H40      3.5693383194      9.2716796002      0.000000000
     H41     -3.5693383194     -9.2716796002      0.000000000
     H50      7.9232278991      7.5963890938      0.000000000
     H51     -7.9232278991     -7.5963890938      0.000000000
     H60      8.6701150084      2.9706002210      0.000000000
     H61     -8.6701150084     -2.9706002210      0.000000000
     H70      5.0890849392     -0.0312180174      0.000000000
     H71     -5.0890849392      0.0312180174      0.000000000
 End

Modes
  1  2  3  4  5  6  7  8  9 10
 11 12 13 14 15 16 17 18 19 20
 21 22 23 24 25 26 27 28 29 30
 31 32 33 34 35 36 37 38 39 40
 41 42 43 44 45 46 47 48 49 50
 51 52 53 54 55 56 57 58 59 60
 61 62 63 64 65 66 67 68 69 70
 71 72
End

* If also transition dipole derivatives, then 78 more lines.
Dipoles
       0.00000000      0.00000000      1.00000000

Internal Coordinates
 Bond    C10 C20
 Bond    C20 C30
 Bond    C30 C40
 Bond    C40 C50
 Bond    C50 C60
 Bond    C60 C70
 Bond    C10 H10
 Bond    C30 H30
 Bond    C40 H40
 Bond    C50 H50
 Bond    C60 H60
 Bond    C70 H70
 Bond    C10 C11
 Bond    C11 C21
 Bond    C21 C31
 Bond    C31 C41
 Bond    C41 C51
 Bond    C51 C61
 Bond    C61 C71
 Bond    C11 H11
 Bond    C31 H31
 Bond    C41 H41
 Bond    C51 H51
 Bond    C61 H61
 Bond    C71 H71
 Angle   C11 C10 H10
 Angle   C11 C10 C20
 Angle   C10 C20 C30
 Angle   C20 C30 H30
 Angle   C20 C30 C40
 Angle   C30 C40 H40
 Angle   C30 C40 C50
 Angle   C40 C50 H50
 Angle   C40 C50 C60
 Angle   C50 C60 H60
 Angle   C50 C60 C70
 Angle   C60 C70 H70
 Angle   C10 C11 H11
 Angle   C10 C11 C21
 Angle   C11 C21 C31
 Angle   C21 C31 H31
 Angle   C21 C31 C41
 Angle   C31 C41 H41
 Angle   C31 C41 C51
 Angle   C41 C51 H51
 Angle   C41 C51 C61
 Angle   C51 C61 H61
 Angle   C51 C61 C71
 Angle   C61 C71 H71
 Torsion C21 C11 C10 H10
 Torsion C21 C11 C10 C20
 Torsion C11 C10 C20 C30
 Torsion C10 C20 C30 H30
 Torsion C10 C20 C30 C40
 Torsion C20 C30 C40 H40
 Torsion C20 C30 C40 C50
 Torsion C30 C40 C50 H50
 Torsion C30 C40 C50 C60
 Torsion C40 C50 C60 H60
 Torsion C40 C50 C60 C70
 Torsion C50 C60 C70 H70
 Torsion C20 C10 C11 H11
 Torsion C10 C11 C21 C31
 Torsion C11 C21 C31 H31
 Torsion C11 C21 C31 C41
 Torsion C21 C31 C41 H41
 Torsion C21 C31 C41 C51
 Torsion C31 C41 C51 H51
 Torsion C31 C41 C51 C61
 Torsion C41 C51 C61 H61
 Torsion C41 C51 C61 C71
 Torsion C51 C61 C71 H71
End Internal Coordinates

Forcefield
 First state
 Cartesian
Column        1
  0.676702503722E+00 -0.407183994689E-01  0.000000000000E+00 -0.135078253885E+00
  0.148541861250E-01  0.000000000000E+00 -0.222740655849E+00 -0.782963736156E-01
  0.000000000000E+00  0.701084491925E-02 -0.364095981418E-01  0.000000000000E+00
  0.716760984136E-02 -0.620543921385E-02  0.000000000000E+00 -0.593038481609E-02
  0.131455010763E-02  0.000000000000E+00 -0.729403470594E-04  0.368474695396E-02
  0.000000000000E+00 -0.118764678853E-02 -0.224705970157E-02  0.000000000000E+00
  0.880804054863E-03 -0.230942835882E-02  0.000000000000E+00  0.824850538010E-03
 -0.138366291638E-02  0.000000000000E+00 -0.183154801341E-02  0.836678312897E-02
  0.000000000000E+00  0.127303073107E-02  0.145343656527E-02  0.000000000000E+00
 -0.332527685066E-01 -0.228892707502E-01  0.000000000000E+00 -0.625962940602E-03
 -0.172719354398E-02  0.000000000000E+00 -0.297455726298E+00  0.127236977621E+00
  0.000000000000E+00  0.338351662959E-02  0.353387858705E-01  0.000000000000E+00
  0.140372949716E-03  0.217927653375E-02  0.000000000000E+00  0.566630239204E-03
 -0.544313529156E-03  0.000000000000E+00  0.713090391579E-03  0.736941088082E-03
  0.000000000000E+00 -0.469845462857E-03 -0.393025829751E-03  0.000000000000E+00
  0.937649292839E-04 -0.408498182617E-04  0.000000000000E+00  0.217435034339E-04
  0.337082583600E-04  0.000000000000E+00 -0.641250575205E-03 -0.836638863665E-03
  0.000000000000E+00 -0.349199705395E-04 -0.152638675679E-04  0.000000000000E+00
  0.174039573354E-02 -0.674607507534E-03  0.000000000000E+00 -0.118408363467E-02
 -0.503352634151E-03  0.000000000000E+00
Column        2
 -0.407183994689E-01  0.878871313974E+00  0.000000000000E+00  0.148541861250E-01
 -0.516056258644E+00  0.000000000000E+00 -0.568195355119E-01 -0.164758767490E+00
  0.000000000000E+00 -0.162801163485E-01 -0.282192091995E-01  0.000000000000E+00
 -0.377499546817E-01 -0.354186388814E-01  0.000000000000E+00 -0.132109895142E-02
  0.597097600720E-02  0.000000000000E+00  0.454551335779E-02 -0.349387357101E-02
  0.000000000000E+00 -0.115223315360E-02 -0.109325701564E-02  0.000000000000E+00
 -0.648865150185E-03 -0.379525088448E-02  0.000000000000E+00  0.492187488931E-03
  0.105574371652E-02  0.000000000000E+00  0.715240451046E-02  0.220056012654E-02
  0.000000000000E+00 -0.266284233476E-04 -0.268906130657E-02  0.000000000000E+00
 -0.255486748238E-02  0.171577948159E-01  0.000000000000E+00  0.534332876812E-02
  0.167933525615E-03  0.000000000000E+00  0.126288088193E+00 -0.137136507689E+00
  0.000000000000E+00  0.110965515296E-02 -0.125131655002E-01  0.000000000000E+00
 -0.186593546409E-02  0.150900502779E-02  0.000000000000E+00  0.320970210168E-04
 -0.115683876802E-03  0.000000000000E+00 -0.127637221548E-02 -0.844596543579E-03
  0.000000000000E+00 -0.146525536590E-03 -0.100101886325E-03  0.000000000000E+00
 -0.322530562744E-04  0.163277095062E-03  0.000000000000E+00 -0.581304577768E-04
 -0.122632003296E-03  0.000000000000E+00  0.106782481546E-02  0.908132831629E-03
  0.000000000000E+00 -0.205898792926E-04  0.478330791791E-04  0.000000000000E+00
 -0.689824599089E-03 -0.971988886723E-03  0.000000000000E+00  0.475453057594E-03
 -0.726503948418E-03  0.000000000000E+00
Column        3
  0.000000000000E+00  0.000000000000E+00  0.114184641279E+00  0.000000000000E+00
  0.000000000000E+00 -0.425427479291E-01  0.000000000000E+00  0.000000000000E+00
 -0.536531994683E-01  0.000000000000E+00  0.000000000000E+00  0.214406473597E-02
  0.000000000000E+00  0.000000000000E+00  0.357252115260E-02  0.000000000000E+00
  0.000000000000E+00  0.150727298219E-02  0.000000000000E+00  0.000000000000E+00
  0.717692008096E-02  0.000000000000E+00  0.000000000000E+00  0.425176465965E-03
  0.000000000000E+00  0.000000000000E+00 -0.100313637032E-02  0.000000000000E+00
  0.000000000000E+00 -0.137861276491E-03  0.000000000000E+00  0.000000000000E+00
  0.556471576824E-02  0.000000000000E+00  0.000000000000E+00 -0.542844153458E-04
  0.000000000000E+00  0.000000000000E+00  0.305787592572E-02  0.000000000000E+00
  0.000000000000E+00  0.505771096165E-03  0.000000000000E+00  0.000000000000E+00
 -0.362701624394E-01  0.000000000000E+00  0.000000000000E+00  0.328764674242E-02
  0.000000000000E+00  0.000000000000E+00 -0.381972759208E-02  0.000000000000E+00
  0.000000000000E+00 -0.143823780056E-03  0.000000000000E+00  0.000000000000E+00
  0.159316745768E-03  0.000000000000E+00  0.000000000000E+00 -0.776600942983E-04
  0.000000000000E+00  0.000000000000E+00 -0.826445595210E-03  0.000000000000E+00
  0.000000000000E+00 -0.171042233116E-04  0.000000000000E+00  0.000000000000E+00
  0.189062117002E-03  0.000000000000E+00  0.000000000000E+00  0.740496090146E-04
  0.000000000000E+00  0.000000000000E+00 -0.321051657232E-02  0.000000000000E+00
  0.000000000000E+00 -0.901767169274E-04
Column        4
 -0.135078253885E+00  0.148541861250E-01  0.000000000000E+00  0.676702503722E+00
 -0.407183994689E-01  0.000000000000E+00  0.701084491925E-02 -0.364095981418E-01
  0.000000000000E+00 -0.222740655849E+00 -0.782963736156E-01  0.000000000000E+00
 -0.593038481609E-02  0.131455010763E-02  0.000000000000E+00  0.716760984136E-02
 -0.620543921385E-02  0.000000000000E+00 -0.118764678853E-02 -0.224705970157E-02
  0.000000000000E+00 -0.729403470594E-04  0.368474695396E-02  0.000000000000E+00
  0.824850538010E-03 -0.138366291638E-02  0.000000000000E+00  0.880804054863E-03
 -0.230942835882E-02  0.000000000000E+00  0.127303073107E-02  0.145343656527E-02
  0.000000000000E+00 -0.183154801341E-02  0.836678312897E-02  0.000000000000E+00
 -0.625962940602E-03 -0.172719354398E-02  0.000000000000E+00 -0.332527685066E-01
 -0.228892707502E-01  0.000000000000E+00  0.338351662959E-02  0.353387858705E-01
  0.000000000000E+00 -0.297455726298E+00  0.127236977621E+00  0.000000000000E+00
  0.566630239204E-03 -0.544313529156E-03  0.000000000000E+00  0.140372949716E-03
  0.217927653375E-02  0.000000000000E+00 -0.469845462857E-03 -0.393025829751E-03
  0.000000000000E+00  0.713090391579E-03  0.736941088082E-03  0.000000000000E+00
  0.217435034339E-04  0.337082583600E-04  0.000000000000E+00  0.937649292839E-04
 -0.408498182617E-04  0.000000000000E+00 -0.349199705395E-04 -0.152638675679E-04
  0.000000000000E+00 -0.641250575205E-03 -0.836638863665E-03  0.000000000000E+00
 -0.118408363467E-02 -0.503352634151E-03  0.000000000000E+00  0.174039573354E-02
 -0.674607507534E-03  0.000000000000E+00
Column        5
  0.148541861250E-01 -0.516056258644E+00  0.000000000000E+00 -0.407183994689E-01
  0.878871313974E+00  0.000000000000E+00 -0.162801163485E-01 -0.282192091995E-01
  0.000000000000E+00 -0.568195355119E-01 -0.164758767490E+00  0.000000000000E+00
 -0.132109895142E-02  0.597097600720E-02  0.000000000000E+00 -0.377499546817E-01
 -0.354186388814E-01  0.000000000000E+00 -0.115223315360E-02 -0.109325701564E-02
  0.000000000000E+00  0.454551335779E-02 -0.349387357101E-02  0.000000000000E+00
  0.492187488931E-03  0.105574371652E-02  0.000000000000E+00 -0.648865150185E-03
 -0.379525088448E-02  0.000000000000E+00 -0.266284233476E-04 -0.268906130657E-02
  0.000000000000E+00  0.715240451046E-02  0.220056012654E-02  0.000000000000E+00
  0.534332876812E-02  0.167933525615E-03  0.000000000000E+00 -0.255486748238E-02
  0.171577948159E-01  0.000000000000E+00  0.110965515296E-02 -0.125131655002E-01
  0.000000000000E+00  0.126288088193E+00 -0.137136507689E+00  0.000000000000E+00
  0.320970210168E-04 -0.115683876802E-03  0.000000000000E+00 -0.186593546409E-02
  0.150900502779E-02  0.000000000000E+00 -0.146525536590E-03 -0.100101886325E-03
  0.000000000000E+00 -0.127637221548E-02 -0.844596543579E-03  0.000000000000E+00
 -0.581304577768E-04 -0.122632003296E-03  0.000000000000E+00 -0.322530562744E-04
  0.163277095062E-03  0.000000000000E+00 -0.205898792926E-04  0.478330791791E-04
  0.000000000000E+00  0.106782481546E-02  0.908132831629E-03  0.000000000000E+00
  0.475453057594E-03 -0.726503948418E-03  0.000000000000E+00 -0.689824599089E-03
 -0.971988886723E-03  0.000000000000E+00
Column        6
  0.000000000000E+00  0.000000000000E+00 -0.425427479291E-01  0.000000000000E+00
  0.000000000000E+00  0.114184641279E+00  0.000000000000E+00  0.000000000000E+00
  0.214406473597E-02  0.000000000000E+00  0.000000000000E+00 -0.536531994683E-01
  0.000000000000E+00  0.000000000000E+00  0.150727298219E-02  0.000000000000E+00
  0.000000000000E+00  0.357252115260E-02  0.000000000000E+00  0.000000000000E+00
  0.425176465965E-03  0.000000000000E+00  0.000000000000E+00  0.717692008096E-02
  0.000000000000E+00  0.000000000000E+00 -0.137861276491E-03  0.000000000000E+00
  0.000000000000E+00 -0.100313637032E-02  0.000000000000E+00  0.000000000000E+00
 -0.542844153458E-04  0.000000000000E+00  0.000000000000E+00  0.556471576824E-02
  0.000000000000E+00  0.000000000000E+00  0.505771096165E-03  0.000000000000E+00
  0.000000000000E+00  0.305787592572E-02  0.000000000000E+00  0.000000000000E+00
  0.328764674242E-02  0.000000000000E+00  0.000000000000E+00 -0.362701624394E-01
  0.000000000000E+00  0.000000000000E+00 -0.143823780056E-03  0.000000000000E+00
  0.000000000000E+00 -0.381972759208E-02  0.000000000000E+00  0.000000000000E+00
 -0.776600942983E-04  0.000000000000E+00  0.000000000000E+00  0.159316745768E-03
  0.000000000000E+00  0.000000000000E+00 -0.171042233116E-04  0.000000000000E+00
  0.000000000000E+00 -0.826445595210E-03  0.000000000000E+00  0.000000000000E+00
  0.740496090146E-04  0.000000000000E+00  0.000000000000E+00  0.189062117002E-03
  0.000000000000E+00  0.000000000000E+00 -0.901767169274E-04  0.000000000000E+00
  0.000000000000E+00 -0.321051657232E-02
Column        7
 -0.222740655849E+00 -0.568195355119E-01  0.000000000000E+00  0.701084491925E-02
 -0.162801163485E-01  0.000000000000E+00  0.723602872404E+00 -0.160237417860E-02
  0.000000000000E+00  0.281195696287E-02  0.616522835961E-02  0.000000000000E+00
 -0.158777703661E+00 -0.100467468383E-01  0.000000000000E+00  0.957935621262E-03
 -0.117758062100E-02  0.000000000000E+00  0.716350841073E-01 -0.168496203471E-01
  0.000000000000E+00  0.600603278161E-03  0.356229229931E-03  0.000000000000E+00
 -0.416028360622E-01  0.566185552932E-01  0.000000000000E+00 -0.780069574956E-04
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End of force
End of input

>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.02-232-g06d45a6f9
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Tue Feb 16 19:50:55 2021
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