#
#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          -0.00764254014193     -3.52318924900204      0.23231340013770
  C           0.74590378097138     -2.92722225793080      1.27435875528105
  C           1.15211856351040     -1.61997825056678      1.18623664900275
  C           0.82606739174126     -0.82696943220917      0.03794837082099
  C           0.05856441360664     -1.43877009753442     -1.00852295813188
  C          -0.34136292542453     -2.74428678239864     -0.90942623795799
  H           1.00168314201034     -3.52246073685361      2.15328712587825
  H           1.73103931675724     -1.16871537969953      1.99643173572483
  H          -0.21022445253174     -0.86134098449610     -1.89485779033506
  H          -0.91954981549395     -3.18753541620826     -1.72090407376535
  C           1.27316210935073      0.48264074128671     -0.01706681510548
  H           1.85068073182407      0.84019112923185      0.84600233827189
  H           2.01228551650498      1.88954567602560     -1.37849992786217
  H           0.54178109197123      1.08026718088786     -1.95263572749366
  C           0.21643599549298      2.63106386051118     -0.45562773152654
  C          -1.12573933070833      2.42936277161313     -0.11658695868270
  C           0.80917470004568      3.87554129325300     -0.21877411284005
  C          -1.87149421329920      3.47079835364401      0.43236081383576
  H          -1.60037458285049      1.45854586144521     -0.29143125626965
  C           0.06198197627671      4.91424221034556      0.33003766667808
  H           1.85786985675014      4.04241094911536     -0.48045348107930
  C          -1.27858021715975      4.71316344562255      0.65555551716823
  H          -2.92205225638545      3.31084236173946      0.68480590137489
  H           0.52821723817709      5.88764145881463      0.49735618634325
  H          -1.86480918346125      5.52857672816218      1.08493217776344
  C           1.03213340510835      1.49504738147928     -1.06190184508093
  C          -0.40984456956825     -4.91952627414687      0.37909616572855
  C          -1.12991985386302     -5.62061111720708     -0.50921870563052
  H          -0.08236331246113     -5.41127956964260      1.29976579320235
  H          -1.38298398655270     -6.66519062599744     -0.31360134776503
  H          -1.49542369019750     -5.20177869928426     -1.45039179768573
*

