#
#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         -0.01668621519704     -1.79557189867687      0.18786004909227
  C           1.27858952021199      0.51185797452612      0.77576213355073
  C           0.12241753605088      0.09931562593257      1.11189097513250
  C           0.56178115332455      2.71352051098638      1.85050346498059
  C           1.88007148142022      2.36793574039310      1.86258490000079
  H           2.27980208460934      1.75143379489874      2.67176451373723
  C          -0.95710873715637      0.73968083460104      1.90628387492790
  H          -1.44184439723992      0.03028205823362      2.59156014597193
  H          -1.73360892554312      1.08539834191214      1.20423958139496
  C          -0.37510349456041      1.94117754700538      2.71427993392869
  P          -0.29538102748321     -3.89580367902726     -0.76066362701143
  C           0.25884892014745     -3.98771677008802     -2.48875202314569
  C           0.61612265297137     -5.20293853448202      0.11246368683300
  H           2.20974802966407      0.47429324491312      0.21958986983425
  C          -2.02788940865021     -4.44316737859537     -0.77737225886091
  H          -2.63401581380359     -3.73646760638373     -1.36231505864734
  H          -2.10314761882221     -5.44478125813793     -1.22663301840328
  H          -2.41596417641660     -4.47521733567010      0.25088418081145
  H          -0.31342466387634     -3.27350540479713     -3.09817792114052
  H           0.10784471132987     -5.00443903246630     -2.88175381336893
  H           1.32590634640971     -3.72950004542177     -2.54905525763604
  H           1.69105311589556     -4.97183403882126      0.10441632981785
  H           0.44888861918045     -6.17428801830080     -0.37677954190761
  H           0.27441692152382     -5.25677132545108      1.15617093402651
  H           2.60859278992420      2.86231746950078      1.21430264563093
  H          -1.22167407711157      2.54418072215272      3.06903034942225
  H           0.15911222441010      1.54810580602606      3.58994057399085
  C           0.01099242215964      3.67689287387664      0.86019171113185
  C          -1.10902499153430      4.46244652427289      1.17098618470213
  C           0.59628676661975      3.82812856723220     -0.40598246017250
  C          -1.62079849173608      5.38345358962784      0.25494361417373
  H          -1.58280756919169      4.37534995825293      2.15120290049168
  C           0.08010580854189      4.73982757189742     -1.32595765848329
  H           1.45431161730207      3.21392111438436     -0.69566126472508
  C          -1.03150289804975      5.52514433586023     -0.99478484728385
  H          -2.48688356231411      5.99120554725885      0.52723064111499
  H          -1.41938187511468      6.23562570574037     -1.72891378073120
  C           0.71578813364769      4.86753526769868     -2.66341837019069
  O           0.34212172674279      5.63314496282374     -3.51925280130768
  H           1.58724846171375      4.19154843631172     -2.83609340168302
*

