#
#Constrained Opt
#
! opt freq wb97x-d3bj def2-tzvp(-f) def2/J tightopt verytightscf
%pal nprocs 12 end
%maxcore 8000
%basis NewGTO Au "def2-TZVP" end
newecp Au "def2-ECP" end end
%cpcm smd true
smdsolvent "dichloromethane"
end
%geom constraints {A 3 4 1 99.72850629 C} end end

* xyz 1 1
  Au     -0.264378     -2.797477      0.065345
  C      -0.196311     -0.568897      2.023711
  C      -0.898262     -1.074938      1.011951
  C      -1.278989      1.433816      1.821695
  C      -0.650163      0.673757      2.880134
  H      -1.357778      0.353819      3.643947
  C      -2.112835     -0.373009      0.488822
  H      -2.977953     -1.046720      0.398843
  H      -1.890249      0.003283     -0.522486
  C      -2.548014      0.874944      1.367386
  P       0.459860     -4.739711     -0.960778
  C       1.865622     -4.505143     -2.091532
  C       1.020979     -6.009676      0.215588
  H       0.771719     -0.948454      2.337250
  C      -0.811612     -5.568365     -1.964119
  H      -1.154336     -4.889263     -2.759446
  H      -0.404524     -6.485538     -2.417781
  H      -1.670859     -5.827162     -1.327000
  H       1.581107     -3.807047     -2.893186
  H       2.166404     -5.467491     -2.534569
  H       2.714472     -4.077905     -1.536492
  H       1.858860     -5.614620      0.809805
  H       1.348758     -6.913130     -0.322059
  H       0.196484     -6.268193      0.897074
  H       0.224533      1.135172      3.328451
  H      -3.147554      1.544916      0.742110
  H      -3.132616      0.509209      2.220523
  C      -0.583551      2.468562      1.080071
  C      -1.295169      3.344166      0.243433
  C       0.821488      2.576352      1.155102
  C      -0.615327      4.316057     -0.489412
  H      -2.383104      3.289500      0.183369
  C       1.486399      3.512771      0.379999
  H       1.396240      1.899234      1.788108
  C       0.773334      4.398181     -0.437841
  C      -1.420114      5.268154     -1.344999
  C       2.997537      3.547501      0.374959
  H       1.303505      5.147228     -1.029666
  F      -0.641159      6.073144     -2.076254
  F      -2.214449      6.046094     -0.592043
  F      -2.219103      4.597685     -2.190889
  F       3.509219      3.075219      1.520369
  F       3.462449      4.792258      0.202770
  F       3.497400      2.796914     -0.620840
*

