#
#Constrained Opt
#
! opt wb97x-d3bj def2-tzvp(-f) def2/J tightscf tightopt
%pal nprocs 4 end
%maxcore 4000
%geom constraints
{ A 0 3 10 C }
{ A 3 10 25 108.5 C }
end end

* xyz 1 1
  C          -0.10823660498124     -3.44108532835314      0.15775678715999
  C           1.15520313218282     -3.25396806273790     -0.40603500594725
  C           1.75182159388045     -2.00060307270141     -0.34337180958475
  C           1.10333496331589     -0.93413694963899      0.28900061995807
  C          -0.16850616709873     -1.13223744682625      0.83724644319168
  C          -0.77355085856929     -2.38372929495338      0.78122294836482
  H           1.66484848755935     -4.09162439701838     -0.88507317992552
  H           2.74555631063144     -1.86270025282284     -0.77828615856414
  H          -0.69478438687116     -0.30953285997398      1.33099258054968
  H          -1.75989311513130     -2.54659824160647      1.21879055823745
  C           1.76587958922026      0.43678062600785      0.36077110431645
  H           1.77318590190961      0.82468402026126      1.38778187530945
  H           2.81547604188351      0.33940499536864      0.03543212426986
  H           1.16905768990141      1.03384618633778     -1.64230454383636
  C           0.31519360108254      2.46070493007381     -0.32214330209546
  C          -0.29691691104738      3.13608432485231     -1.42422273104836
  C           0.11981459036438      2.96846035999936      1.00060618555612
  C          -1.06318732935908      4.26384242013314     -1.21319186331913
  H          -0.15136703216724      2.74636538884779     -2.43536290387536
  C          -0.64673277375051      4.09617786589653      1.19762687278016
  H           0.57881299391064      2.46714960965121      1.85472587423868
  C          -1.23430499216187      4.73859309392808      0.09431075960360
  H          -1.53327367518926      4.78100240679258     -2.05137189743496
  H          -0.79858460508089      4.49303729160324      2.20292728289490
  H          -1.84126116692864      5.63272676034864      0.26184954589806
  C           1.08837131829977      1.33261496245758     -0.58803203797478
  Cl         -0.85511426580552     -4.99263206592704      0.08044248127707
*

