#
#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          -0.75445010309457     -3.78156759315239     -0.35291302799388
  C           0.15929311052777     -3.48764805797549      0.67968018325269
  C           0.74912584898054     -2.23522204825987      0.65700616133377
  C           0.44908187220851     -1.28383081427835     -0.36791851296460
  C          -0.48418132527947     -1.62927181339585     -1.39168113226851
  C          -1.07582607062666     -2.87350760761090     -1.37263465889031
  H           1.46427608657641     -1.95628999054563      1.43644457362395
  H          -0.72783253912349     -0.91694840186589     -2.18167055429483
  H          -1.79214340967599     -3.15805828680752     -2.14535135822429
  C           1.09086063065666     -0.04847682457648     -0.32807472606229
  H           1.78428672228896      0.11756730649700      0.50774785008685
  H           1.92559346566403      1.41901916300521     -1.55610253472244
  H           0.33791664398676      0.86236081564785     -2.12586815579935
  C           0.28494281783111      2.24312109271831     -0.43943425578850
  C          -1.05538480608871      2.16212419676823     -0.04651311837379
  C           1.04431547698585      3.36432634403042     -0.08831378112910
  C          -1.63704316247944      3.20893115079785      0.66617290677813
  H          -1.65780803537864      1.28664209571832     -0.30882145563078
  C           0.46016459078123      4.40762241500779      0.62431511381173
  H           2.09311523349118      3.43350189067280     -0.39021229322591
  C          -0.87995526974169      4.33090441504586      1.00200973683953
  H          -2.68725510571944      3.14851281185176      0.95979528858652
  H           1.05373654578676      5.28770603593024      0.88105786528104
  H          -1.33897031803054      5.15144564264643      1.55789593474335
  C           0.92177163107810      1.10176740257946     -1.22744552523578
  H          -1.23652807911474     -4.76445433016753     -0.35882158275829
  C           0.46129934669475     -4.50185802843813      1.74738735957606
  H           1.19780524377179     -4.12330750315603      2.46760313929945
  H          -0.45080211984693     -4.76753104857132      2.30188955827537
  H           0.86124876688991     -5.42637112011615      1.30564269187420
*

