#
#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 94.60344789 C} end end

* xyz 1 1
  Au     -0.079711     -2.596469      0.155771
  C       1.273437     -0.300552      1.471811
  C       0.080943     -0.879219      1.310411
  C       0.412798      1.526112      2.311755
  C       1.630187      0.817941      2.559933
  H       1.702500      0.365468      3.544610
  C      -1.143169     -0.264084      1.902601
  H      -1.795076     -0.991907      2.407522
  H      -1.725093      0.173643      1.075249
  C      -0.785543      0.918905      2.891323
  P      -0.268070     -4.521024     -1.108922
  C       0.021968     -4.258355     -2.884919
  C       0.895732     -5.834683     -0.631727
  H       2.139243     -0.509020      0.860104
  C      -1.912506     -5.290877     -1.008331
  H      -2.673697     -4.577170     -1.357933
  H      -1.948256     -6.198570     -1.630627
  H      -2.129613     -5.555065      0.037655
  H      -0.700314     -3.523052     -3.270336
  H      -0.089770     -5.205084     -3.436211
  H       1.039256     -3.866500     -3.035899
  H       1.927512     -5.467917     -0.740936
  H       0.753766     -6.721497     -1.268988
  H       0.728294     -6.109571      0.420589
  H       2.549012      1.309931      2.254103
  H      -1.645815      1.595165      2.947445
  H      -0.560041      0.494757      3.877652
  C       0.309932      2.632105      1.346149
  C      -0.694008      3.595445      1.494904
  C       1.187953      2.714911      0.256589
  C      -0.820889      4.641103      0.570856
  H      -1.379895      3.566253      2.342185
  C       1.036400      3.717460     -0.702708
  H       1.975964      1.974747      0.112167
  C       0.033526      4.681459     -0.533619
  N      -0.125949      5.747484     -1.541495
  O       0.055548      5.440922     -2.697199
  O      -0.427722      6.846232     -1.137192
  C      -1.872965      5.608650      0.785786
  N      -2.745770      6.328734      1.020265
  C       1.942380      3.710488     -1.828683
  N       2.714002      3.634252     -2.685394
*

