#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 0 3 8 C }
{ A 3 8 23 108.5 C }
end end

* xyz 1 1
  C          -0.50216351065376     -3.31228729041287     -0.11974375860115
  C           0.88613239250015     -3.23334444819654     -0.00467751282923
  C           1.50760948896608     -2.04418005918588      0.35246255498685
  C           0.73097771869022     -0.91305115376957      0.61523271951978
  C          -0.66052742641217     -0.97119149938443      0.49229246926936
  C          -1.26345435963953     -2.17098922344742      0.13469269236116
  H           2.59597106971375     -2.03839793813783      0.43944859536530
  H          -1.30573307850323     -0.11130873837238      0.68725452777613
  C           1.40272361831191      0.39391756645277      1.01560651941570
  H           1.00518703849037      0.77408711758803      1.96576267560543
  H           2.48123950920424      0.21054717724925      1.15731871243295
  H           1.73694217597256      1.03967421608384     -1.03495624701167
  C           0.56941719244946      2.55813068455390     -0.11879200174569
  C           0.54473760662152      3.30136416034445     -1.34223713245107
  C          -0.10655801704782      3.08341969687893      1.02889204796080
  C          -0.11781718838820      4.50886537412454     -1.41150123477310
  H           1.05676094024309      2.89860413363482     -2.22037533025211
  C          -0.76514635364169      4.28986456268738      0.94554225348576
  H          -0.10164577315721      2.53045338019895      1.97009729692849
  C          -0.76851537226389      4.99707314304327     -0.26961348346114
  H          -0.13835150786368      5.07965425372832     -2.34143641440591
  H          -1.28166446167382      4.69997828915159      1.81513500768255
  H          -1.29467523748557      5.95433184631659     -0.32456094400707
  C           1.26109194660565      1.35183708351447     -0.09510836137923
  F          -2.57581991573098     -2.24710631845759      0.02446565300456
  F          -1.08298324541744     -4.44104374236185     -0.45807612259754
  F           1.60210522011000     -4.31347031382476     -0.24201497227992
*

