#
#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
  C          -1.57984193329813      1.99990082833345     -0.28313447960535
  H          -2.41725716209646      1.50879661512607     -0.79597023123385
  H          -1.59245480401832      3.05303114432644     -0.62307915300394
  C          -0.23447636254402      1.40842912534016     -0.65213337522679
  C           0.75901340678214      1.73057060678445      0.21680931495080
  H           1.74627604313519      1.25923272306848      0.21892785907683
  C           0.53294140207095      2.80596604053591      1.29841344822756
  H           1.45028247058508      3.01064947485963      1.85411986478809
  H           0.08231750179475      3.72004737695946      0.89002143746241
  C          -0.41237444105415      1.87978907576594      1.89779578542468
  C          -1.75665757835481      1.88439979239867      1.23712611388421
  H          -2.33614421921125      0.98853189600105      1.48646911093776
  H          -2.30488180802024      2.74463713298791      1.66299123105637
  Au          0.05145977913898      0.22977816714110     -2.31122526077433
  P           0.38004350545577     -1.10875923627114     -4.20646417006377
  C           0.41590260916806     -0.17087009721821     -5.76634566905228
  C           1.94238062902098     -2.04294054466777     -4.18802479772847
  C          -0.90909087447556     -2.37109732834512     -4.45037405164666
  H          -1.88883232632810     -1.88327555551859     -4.55837588699529
  H          -0.69887057495958     -2.96870572916326     -5.35028482503223
  H          -0.94318789359099     -3.03455398471426     -3.57386959136163
  H          -0.53778423645817      0.36065611618446     -5.89846848657059
  H           0.57661271161649     -0.84722246142610     -6.61945415294719
  H           1.22811947092484      0.56972287104829     -5.73165392567897
  H           2.79023158532116     -1.34488748189276     -4.13001060265066
  H           2.03639339559993     -2.65407873654693     -5.09839498844186
  H           1.96835086596509     -2.69884223249964     -3.30556752518425
  C          -0.09181124450750      1.04697380980007      3.03270783255540
  C          -0.86547435488620     -0.10679620879870      3.33544722635385
  C           0.98173741774289      1.37371581968458      3.87741248954545
  C          -0.57352294148486     -0.89561280160067      4.42989307424253
  H          -1.68578417064108     -0.39327787435283      2.67929996162569
  C           1.27909586427102      0.59562741665376      4.98939394027584
  H           1.58440624762692      2.26306686167672      3.69123495096148
  C           0.51865775056037     -0.54023099556562      5.28060546329722
  O          -1.23509055824440     -2.00807105713167      4.78312970646612
  H           2.10821674850165      0.88263926047395      5.63645908246716
  O           0.72507864551500     -1.34835283533574      6.31187806363815
  C          -2.32332911047898     -2.42933741812267      3.99062790819452
  C           1.79342704677949     -1.08644348197736      7.20554495649967
  H          -2.71356470103313     -3.34278180341967      4.45570075205654
  H          -3.12428465246415     -1.67122052170255      3.96485322875112
  H          -2.00856089845958     -2.66058123695754      2.95880943662053
  H           1.67006528688192     -0.11014404996182      7.70070374779181
  H           1.76096185195387     -1.87993090677918      7.96114386266095
  H           2.76426283019712     -1.11960462518075      6.68609222338536
*

