#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 0 3 8 C }
{ A 3 8 23 108.5 C }
end end

* xyz 1 1
  C          -0.23319578584982     -2.57392625187895      0.02663059906747
  C           1.15969945754539     -2.46530602863059      0.07192481983555
  C           1.73285777842431     -1.22293243206695      0.36587788946651
  C           0.93354120722931     -0.11315134673560      0.63954392355543
  C          -0.45415754327284     -0.24092098749478      0.59797028126795
  C          -1.05011067167535     -1.46749013876942      0.28166653099790
  H           2.82239507197026     -1.14836496582056      0.39030102355700
  H          -1.10663909337682      0.60809938561679      0.81723000460016
  C           1.57054385412436      1.23035648959773      0.97417567845460
  H           1.20230579293630      1.61356162217126      1.93474134584635
  H           2.66241848597566      1.10021239594263      1.06492141264125
  H           1.74211840402043      1.82545228890109     -1.11670884680813
  C           0.62674616379583      3.35153537357839     -0.15815915931548
  C           0.49881834921247      4.05726151167558     -1.40124850777265
  C           0.02470490662295      3.90386183393961      1.02161422467923
  C          -0.19275324030884      5.24766242507307     -1.45858940660464
  H           0.95484445130119      3.63706546303878     -2.30190371096401
  C          -0.66241239086457      5.09316693254407      0.94890322553811
  H           0.10969597016838      3.38458378201813      1.97816178847502
  C          -0.76949848775175      5.75925462312736     -0.28648906874103
  H          -0.29364337353229      5.78775751248757     -2.40150789266667
  H          -1.12359056100490      5.52236030908619      1.84017016950384
  H          -1.31986950028489      6.70350480257654     -0.33259620581079
  C           1.33040197882719      2.15775707026706     -0.15363007373235
  N          -0.85347870381642     -3.87359145009650     -0.29993544964692
  O          -0.38557773512227     -4.83946754272741      0.24517067019093
  O          -1.76896364001078     -3.84275833263531     -1.08257526205606
  C          -2.48955050658836     -1.52985013256128      0.25570325222036
  N          -3.64314214604402     -1.47430745930699      0.27459832507520
  C           2.03916940366389     -3.57280368938052     -0.20341088060120
  N           2.81961220368598     -4.39222162353697     -0.43456511025293
*

