#
#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         -0.14057081899794     -2.15473524412593      0.14101464332769
  C           0.88788004265207     -0.10983751512401      1.56281109695799
  C          -0.31355719950761     -0.34683672917225      1.22330444317806
  C          -0.03369250006706      2.16975329707580      2.30534248430253
  C           1.03257117427109      1.65245845628997      2.97809193828503
  H           0.87532663663535      0.97324918116879      3.81991225788805
  C          -1.57099793603848      0.42168325231537      1.41028049416674
  H          -2.41175286623438     -0.22918813168010      1.68891570537148
  H          -1.83311710105887      0.88228770108389      0.44353326951127
  C          -1.36159119803910      1.51709596690491      2.50015315642708
  P          -0.09910366179802     -4.11588041440019     -1.09917139554425
  C           0.80838958451523     -3.95221886635564     -2.66493041707641
  C           0.67894240749651     -5.50975460075192     -0.23134767072261
  H           1.96180569280043     -0.26283564275111      1.57567913265819
  C          -1.75892194952390     -4.69392954627634     -1.56000074650500
  H          -2.26997545068543     -3.91899534446478     -2.14933308161533
  H          -1.68739436335466     -5.61675001220003     -2.15504581420881
  H          -2.34658854282481     -4.89174968240532     -0.65196093430468
  H           0.35005232384813     -3.16198122551503     -3.27674880862136
  H           0.78396676087260     -4.90283292089088     -3.21869255198332
  H           1.85320100301204     -3.67863984107282     -2.45840663750753
  H           1.71948386301593     -5.25532304396115      0.01681409867993
  H           0.66543123713305     -6.40816642906921     -0.86677340646997
  H           0.13310977812592     -5.71509229825183      0.70078979996472
  H           2.04331641990380      2.04809283611005      2.84778553916798
  H          -2.19861676962475      2.22428173041967      2.42674949058883
  H          -1.40234637657553      1.03985978161983      3.48886758685306
  C           0.12173750652912      3.19623727658729      1.24342746084656
  C          -0.93129201738469      4.06425761637132      0.91467173091736
  C           1.32352304812078      3.33023249950028      0.52971796532748
  C          -0.78435918343406      5.03400923476700     -0.07211165809337
  H          -1.88130489974366      4.00409075632342      1.45007009962695
  C           1.46444636414793      4.29348040805976     -0.46220240648299
  H           2.15830893857994      2.65517779569216      0.73372035059511
  C           0.41649336979405      5.16850587493070     -0.78294541461621
  H          -1.62882502810845      5.69548960529744     -0.28517477848587
  H           2.40951099251495      4.36539654896919     -1.00771963028720
  C           0.61012274407035      6.18856047859936     -1.85320774042867
  C          -0.50823166509135      6.55476143757895     -2.80075883385993
  C          -0.05161098152116      7.54377176196134     -1.77917899048982
  H           1.61321341407223      6.17397420140219     -2.28908390754504
  H          -1.47518277490952      6.06508921691842     -2.64944052156599
  H          -0.24467488896251      6.72525302401407     -3.84812392511142
  H           0.53334057916941      8.40592553745916     -2.11062376874411
  H          -0.70372829779494      7.74021515104806     -0.92270703437218
*

