#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 20 13 24 C }
{ A 13 24 9 108.5 C }
end end

* xyz 1 1
  C          -0.72756950536290     -2.71387771611918     -1.45302389889357
  C          -0.02359183392018     -2.63276984738537     -0.24094448116076
  C           0.60521254503642     -1.45522703267388      0.10291595860007
  C           0.53731110096503     -0.32684624982075     -0.76832951121835
  C          -0.18597001528600     -0.43494371846550     -1.99373017304249
  C          -0.80974480345160     -1.62053797395027     -2.32511866602545
  H           1.15800488404474     -1.38473404976687      1.04315984781060
  H          -0.24750873864704      0.41850288853361     -2.67146842191165
  H          -1.36283226846887     -1.71240840487471     -3.26130094634967
  C           1.18884192109795      0.84735849499359     -0.38127208333779
  H           1.70887932028971      0.82197888120170      0.58627954351704
  H           2.26189543466511      2.48079106862709     -1.10809313954511
  H           0.83744636934746      2.09362386811229     -2.09676188155994
  C           0.41737605076398      3.14669332563609     -0.23277936666005
  C          -0.97273636400421      3.02437673822752     -0.12764313678248
  C           1.07910863772798      4.17592656166793      0.44600428131461
  C          -1.69706361434208      3.94583847415962      0.62622456920205
  H          -1.50049935895036      2.21753539310595     -0.64590990851982
  C           0.35160444666367      5.09408945683681      1.19733280137412
  H           2.16542545829361      4.27535050789099      0.37041001284945
  C          -1.03545711353896      4.97890506511212      1.28929560159406
  H          -2.78305862444184      3.85510191473384      0.69730855919191
  H           0.87003230834620      5.90726394599591      1.70988230521779
  H          -1.60544824630101      5.69902007024392      1.88053877323949
  C           1.21273999017035      2.14363582581039     -1.06605018985333
  H          -1.21902447499182     -3.65386701748740     -1.72133100068252
  C           0.01192617060819     -3.84322534292612      0.67570670722048
  F           0.88780142546730     -3.66887087584875      1.66105655923675
  F           0.35269899599172     -4.92947383267870     -0.01040076841729
  F          -1.18798270777254     -4.05017039889189      1.20934883359188
*

