#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 21 14 25 C }
{ A 14 25 10 108.5 C }
end end

* xyz 1 1
  C           0.00620731482552     -3.44304530130455      0.26075759664843
  C           0.82340284041682     -2.85798545703588      1.27184406819011
  C           1.22734080495651     -1.56376254872760      1.14710832247667
  C           0.84517240485301     -0.76685926056913      0.00756124211407
  C           0.01665449050174     -1.38325654599921     -0.99288162146361
  C          -0.39317780930516     -2.68176477516370     -0.87735302423255
  H           1.10201699847873     -3.47749311158034      2.12561495237558
  H           1.85388949069515     -1.11147328751775      1.92035732372021
  H          -0.29405543717801     -0.80714099671746     -1.86656427552105
  H          -1.01934739701500     -3.12662081215085     -1.65049924496650
  C           1.28487869001039      0.53552502376115     -0.08234409320941
  H           1.91022356874794      0.90056971767147      0.74313853085576
  H           1.94587236204571      1.93278962003305     -1.49916672471756
  H           0.44071412904829      1.12692750648745     -1.97838002914669
  C           0.20986998249339      2.68701439995663     -0.47625307083024
  C          -1.10603423667537      2.48923489869185     -0.04467745353327
  C           0.81182248509067      3.93654669873413     -0.29827883955497
  C          -1.81595246047606      3.53574282831822      0.54060687966292
  H          -1.58873151202902      1.51513362357810     -0.17405508190490
  C           0.10104020402211      4.98122917343004      0.28727870127913
  H           1.83957665719498      4.10200431182693     -0.63367240680171
  C          -1.21317491393887      4.78237563548653      0.70688516286964
  H          -2.84634263181297      3.37709145174829      0.86657505213438
  H           0.57512053610705      5.95744470586701      0.41059625485400
  H          -1.77037665715486      5.60225166286261      1.16549955956816
  C           0.98551812019626      1.54491188914940     -1.12113703282404
  O          -0.33163415448311     -4.68278284257747      0.45754684998468
  C          -1.14321137312408     -5.40841018912521     -0.46848028986335
  H          -2.13102225988311     -4.93573809553704     -0.56568725233784
  H          -0.64365702541320     -5.47536383147509     -1.44550794001380
  H          -1.25421375119547     -6.40962737212161     -0.04143116581225
*

