#
#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          -0.33536503020067     -3.83929611300514      0.05029593483883
  C           0.21974537635902     -3.31616800265183      1.23958656647745
  C           0.70763497252016     -2.03208254196022      1.27356508581867
  C           0.66227019021566     -1.20089723776878      0.10806516693891
  C           0.09029675084826     -1.74027062256806     -1.08913535412023
  C          -0.39191451837067     -3.02528399328276     -1.10753655033540
  H           0.25594796309672     -3.94016404156277      2.13520318432214
  H           1.13564617318335     -1.63042816266602      2.19606284082965
  H           0.03637927106459     -1.13015691297395     -1.99277834498478
  H          -0.82726036171106     -3.43116651693993     -2.02335341284191
  C           1.17980173973131      0.08396862436503      0.18454445179299
  H           1.59022571147344      0.39217701167366      1.15572018375084
  H           2.25146739470299      1.46753071712570     -0.95508080404169
  H           0.87989386426414      0.76489699078359     -1.83723919247785
  C           0.35571068997587      2.30186531634621     -0.38167712561171
  C          -1.03214150351814      2.16325857187277     -0.27006894882397
  C           0.95930250670135      3.51682010934806     -0.04127708825247
  C          -1.80863390159921      3.23904890035507      0.15661554712093
  H          -1.51652818942346      1.21658378268702     -0.52984140284086
  C           0.18080032185310      4.59001429791508      0.38320138418361
  H           2.04335203744224      3.63321953060753     -0.12631400598143
  C          -1.20306457726539      4.45202262965780      0.48293940108213
  H          -2.89257736313045      3.12944889527585      0.23371091430200
  H           0.65742387960554      5.54059580459808      0.63228044985011
  H          -1.81378339231618      5.29486722143820      0.81406756085388
  C           1.20673873087918      1.12796645346857     -0.85372241335358
  C          -0.82913085713141     -5.24620042759369      0.00448716616630
  H          -1.62283536868625     -5.37842058746325     -0.74245963311800
  H           0.00773952760628     -5.90524644566645     -0.28606202856283
  H          -1.18652723817031     -5.58662307141540      0.98519916701826
*

