#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 0 3 9 C }
{ A 3 9 24 108.5 C }
end end

* xyz 1 1
  C          -1.24538860091819     -3.48795400877461     -0.66001961165257
  C           0.06923581212765     -3.68494137306034     -0.21207283579331
  C           0.73458187229885     -2.60135752433368      0.36372946326165
  C           0.10620685013167     -1.35916221095576      0.50895428048355
  C          -1.19747736751529     -1.17699528630480      0.04216414243297
  C          -1.87191094834981     -2.25203142309279     -0.53635902852998
  H           1.75716853688034     -2.73732660421255      0.72908478204688
  H          -1.69835435228597     -0.20902771512474      0.14047873221344
  H          -2.89591570773542     -2.12208039422168     -0.89344801155695
  C           0.85194710928229     -0.20435567688056      1.17321885967111
  H           0.29158621864864      0.19193201401650      2.03025258466138
  H           1.81600371641325     -0.58333194068146      1.55102217590485
  H           1.83326081247878      0.49496528232848     -0.63533691844556
  C           0.59543193289106      2.09102298387587      0.02685047267421
  C           0.98296670181941      2.88588961649940     -1.09579088313862
  C          -0.33082136141262      2.62850583144051      0.97324364574435
  C           0.46910698599863      4.15604506830349     -1.26147925449855
  H           1.69053189732885      2.47620406092575     -1.82166692980293
  C          -0.83792274952627      3.89767659833654      0.79580351324425
  H          -0.63877688079104      2.03579889124753      1.83649903674762
  C          -0.43838990560645      4.65556507032053     -0.31751711959024
  H           0.76173690869251      4.76645073578710     -2.11751211604942
  H          -1.54645007903779      4.31457478980677      1.51363970241277
  H          -0.84708171172717      5.66120010423282     -0.45007203092492
  C           1.13848020518782      0.81242918088446      0.15428152283922
  H          -1.78573249966256     -4.32206848605558     -1.11603792193253
  C           0.72979974573987     -5.03065177163249     -0.34352502025456
  H           1.76524839056455     -5.01387548485157      0.02159279392028
  H           0.74343433622038     -5.35976761024519     -1.39329241191283
  H           0.18074700186402     -5.79259805757793      0.22997358582444
*

