#
#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          0.03982351190162     -2.38970840060179      0.17392360462933
  C           1.50425911064297     -0.30562004165502      1.01948930124125
  C           0.25899253774062     -0.52264413477972      1.14363485881999
  C           0.92066198636669      2.03554751621762      1.93810827374754
  C           2.15509748196623      1.52326931385649      2.20462619908400
  H           2.30738490829585      0.87633946158378      3.07232903577009
  C          -0.84343087765212      0.28289609320221      1.72905896897612
  H          -1.53470696996021     -0.33665991452108      2.31752820795976
  H          -1.42727952745361      0.71219691966741      0.89832670409117
  C          -0.25109802539226      1.41401875402837      2.62380302227551
  P          -0.34170230570188     -4.43108831966031     -0.86171209754219
  C           0.21389616497107     -4.47397650943528     -2.59134037764052
  C           0.49636500748528     -5.82219141730712     -0.04667676989531
  H           2.51230525666904     -0.48217186129436      0.65948729355791
  C          -2.10113752511565     -4.88324614135158     -0.90718398968896
  H          -2.66481904129721     -4.11637636714871     -1.45780535418536
  H          -2.22846517147538     -5.85653219863402     -1.40435368003354
  H          -2.49465338272763     -4.94336877998955      0.11773486529752
  H          -0.31216176043357     -3.69826745522564     -3.16624442679649
  H           0.00544689791908     -5.46021211037097     -3.03272057095022
  H           1.29449319149828     -4.27612552902408     -2.63757698806273
  H           1.58211896018925     -5.64883220483725     -0.04371648497728
  H           0.27869010522023     -6.75992241162580     -0.57977559894539
  H           0.14862099184662     -5.90452637617948      0.99314018994297
  H           3.05361967479694      1.89642676320838      1.70610806846020
  H          -1.05500172578003      2.13460232312538      2.82603413239162
  H           0.06436107913060      0.97672848590395      3.58100034572739
  C           0.68689924296001      3.01742025163838      0.85057191452628
  C           1.53436148135844      3.09067812548052     -0.25487481058804
  C          -0.41593609764894      3.89694868134135      0.91031007714636
  C           1.30338279689041      4.01639986298188     -1.27629285583934
  H           2.37764648809562      2.40346142280119     -0.35266280908993
  C          -0.65072883674203      4.82931720985790     -0.09151277896552
  H          -1.08351842193611      3.86497558582326      1.77116177371834
  C           0.22371651233478      4.89322774748383     -1.20985660291076
  H           1.97559372131402      4.03945342716382     -2.13513108202033
  O          -0.07800312086825      5.81648674733074     -2.13522345202953
  O          -1.66926187792573      5.70882332815697     -0.09859000218890
  C           0.74939214200834      5.93794354783934     -3.27080783362311
  H           0.32667649093571      6.74782206693014     -3.87821011708224
  H           1.78421205418635      6.20191954249999     -2.99480704271184
  H           0.75810454298873      5.01109869323901     -3.86891993887293
  C          -2.58440118728980      5.69481541656670      0.97215601181158
  H          -3.10458725261166      4.72473923165392      1.05158133298923
  H          -2.09228009028584      5.92085214915239      1.93356349125369
  H          -3.32474113141486      6.47677615490680      0.76166558122259
*

