#
#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 1 100.389086 C} end end

* xyz 1 1
  Au     -0.151506     -1.794415      0.165711
  C       1.020569      0.551194      1.563361
  C      -0.132100      0.002172      1.180057
  C      -0.012372      2.573660      1.908592
  C       1.136081      1.857602      2.428333
  H       1.025823      1.607270      3.483717
  C      -1.432298      0.705736      1.421816
  H      -2.178813      0.048138      1.891909
  H      -1.847584      1.021912      0.451537
  C      -1.290565      2.003266      2.322314
  P      -0.140131     -3.821272     -0.948846
  C       0.539902     -3.738290     -2.634436
  C       0.850023     -5.098328     -0.111814
  H       1.993778      0.156953      1.288246
  C      -1.786882     -4.568526     -1.148498
  H      -2.432292     -3.885802     -1.721543
  H      -1.711150     -5.530854     -1.678701
  H      -2.237866     -4.732023     -0.158034
  H      -0.060862     -3.041369     -3.238077
  H       0.526708     -4.734176     -3.104326
  H       1.575311     -3.367547     -2.593818
  H       1.891215     -4.753770     -0.020967
  H       0.825198     -6.040523     -0.681351
  H       0.446721     -5.270999      0.897504
  H       2.096239      2.332886      2.244997
  H      -2.159760      2.644782      2.144588
  H      -1.245244      1.686889      3.371668
  C       0.088367      3.568317      0.858292
  C      -1.008431      4.402870      0.560692
  C       1.273248      3.684801      0.098137
  C      -0.927470      5.331023     -0.470483
  H      -1.922817      4.352659      1.152211
  C       1.348384      4.585766     -0.952293
  H       2.129204      3.040208      0.302752
  C       0.245653      5.409523     -1.232597
  H      -1.771384      5.987050     -0.692700
  H       2.254454      4.657789     -1.557098
  C       0.322155      6.350229     -2.327984
  N       0.381805      7.099117     -3.207550
*

