#
#Opt
#
! optts freq wb97x-d3bj def2-tzvp(-f) def2/J tightopt verytightscf
%pal nprocs 8 end
%maxcore 8000
%basis NewGTO Au "def2-TZVP" end
newecp Au "def2-ECP" end end
%geom calc_hess true
trust 0.2 end
%cpcm smd true
smdsolvent "dichloromethane"
end

* xyz 1 1
  Au         -0.12111243465201     -2.69521774535641      0.04427736008692
  C           1.08868416574153     -0.80837640314483      1.46866858532366
  C          -0.15408923787462     -1.01107799318505      1.32895612291564
  C           0.27408259951054      1.39125536916456      2.64540653030026
  C           1.44799020146999      0.83961083256167      3.06655307733674
  H           1.44362590133915      0.05190353975679      3.82412190465669
  C          -1.36723843811739     -0.30949541102917      1.82030334131987
  H          -2.13622590710399     -1.01885982316462      2.15749735549947
  H          -1.80061847163504      0.25117181258284      0.97584116196001
  C          -0.98330649198763      0.65341208185972      2.98282969955013
  P          -0.24770991209781     -4.52935062392682     -1.37129290277376
  C           0.58482657848143     -4.26753637472993     -2.96505900062827
  C           0.49436451238842     -6.03488108037960     -0.67580854117085
  H           2.15334165386938     -0.92516917073717      1.29983670839611
  C          -1.95832407145568     -4.97964163427175     -1.78768447166294
  H          -2.45026751158958     -4.13530614217347     -2.29177601019864
  H          -1.96730629090356     -5.85673661398247     -2.45219196578529
  H          -2.51394080637250     -5.21477079042566     -0.86845283201359
  H           0.12969487188235     -3.41026303373627     -3.48163819978032
  H           0.49050963146620     -5.16538006602868     -3.59422195033265
  H           1.64972783901957     -4.05317081379336     -2.79444574651375
  H           1.55727491009603     -5.85623364446125     -0.45832733794082
  H           0.40253504026460     -6.86625319841471     -1.39093960612061
  H          -0.01883732655146     -6.30070054031812      0.25960101635430
  H           2.41892103911193      1.28074353371770      2.82702379838435
  H          -1.83616549527762      1.32280480845023      3.15745053610328
  H          -0.83141008299214      0.05807939346411      3.89364225686977
  C           0.21118037478116      2.53898130087076      1.71729391759332
  C          -0.96430271095942      3.29339188667298      1.55465476833159
  C           1.32297689237319      2.92994099585190      0.94571660946509
  C          -1.03124032940278      4.38227768296387      0.69826073799443
  H          -1.85789177726625      3.04573905540654      2.13230967775059
  C           1.27572518206880      4.00508354692646      0.07579271277636
  H           2.25334299874018      2.35917499655561      1.00359133336520
  C           0.09224888875885      4.77435790581551     -0.06949350894536
  H          -1.96399380221553      4.94405707922910      0.63137027121497
  H           2.16134519071832      4.24758177131995     -0.51348683094872
  N           0.03953823865036      5.83883733202206     -0.91241555191709
  C          -1.17396497814685      6.60399766600671     -1.17236251565388
  C           1.19169437183636      6.35303898728119     -1.64383580682404
  H          -2.02377135423910      5.93851967472923     -1.39495279419517
  H          -1.45374608284676      7.21459710756629     -0.29293592040885
  C          -0.79498546493776      7.47971882410938     -2.36566229982034
  H           2.06856495171830      6.45379178089504     -0.98413377075724
  H           1.47468813524707      5.67136862790128     -2.46824422398732
  C           0.70508278954717      7.70125405083684     -2.17295932721226
  H          -0.97927462846150      6.93266109635579     -3.30441651764764
  H          -1.37466238416771      8.41283828313409     -2.40088617683022
  H           0.87818032596321      8.48343381068665     -1.41604172716840
  H           1.22564359621060      8.00314170856444     -3.09265648631070
*

