#
#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          0.28610501130924     -2.73999457231144      0.45892962384700
  C           1.34958045835132     -0.43465236676284      1.42895313476329
  C           0.14088331830613     -0.82459829976651      1.33785871309347
  C           0.35175006276996      1.79136784800288      2.16199249287137
  C           1.57276711403649      1.41704712801013      2.63833357430217
  H           1.64552710638919      0.80822243062401      3.54321129256831
  C          -1.13480235834908     -0.14973798761291      1.68989773369279
  H          -1.85032131772016     -0.83737479068909      2.16205631925468
  H          -1.60040219332163      0.20173740813944      0.75444039378298
  C          -0.84906653547615      1.05295087205926      2.64293498809939
  P           0.29388074474844     -4.86183514128621     -0.48204641914444
  C           1.95264427220299     -5.59284304802770     -0.61260582626220
  C          -0.69116988780901     -6.05894523540565      0.46574058437518
  H           2.41612002309153     -0.50229523908100      1.23908968551397
  C          -0.38352861129102     -4.90150290734717     -2.16758908384621
  H           0.21915873564780     -4.25429195552173     -2.82098539052831
  H          -0.36728647407416     -5.92995109435361     -2.55864724096153
  H          -1.41865794021164     -4.53095674612114     -2.15983108597430
  H           2.58925398522452     -4.95219797131176     -1.23970249417911
  H           1.88930193381908     -6.59515104009757     -1.06254365028427
  H           2.40383124949416     -5.66997826645060      0.38712549319725
  H          -0.29213546559577     -6.13936459578726      1.48713673617057
  H          -0.65496505978500     -7.04624857527648     -0.01876814271362
  H          -1.73523527546950     -5.71822650547579      0.51917651865815
  H           2.49533930870183      1.88442615201134      2.28365457728790
  H          -1.75110931525765      1.67887341938485      2.66664665754871
  H          -0.67113611611079      0.66342282753567      3.65451568515151
  C           0.20697621883150      2.75485170344301      1.03799525730763
  C          -0.93066937166812      3.57254553856989      0.94855109605915
  C           1.19538716729793      2.87004816413154      0.04956592384411
  C          -1.06933230800468      4.48760853124329     -0.08817364821657
  H          -1.71243248537254      3.51252339042716      1.70812226519896
  C           1.05660233547856      3.77788135780306     -0.99539973126856
  H           2.07930072916904      2.22894860475103      0.07889795614217
  C          -0.07507461087986      4.58867910304779     -1.06283404385911
  H          -1.95666758038891      5.12373051621079     -0.13634903256367
  H           1.83194066166076      3.84931501060177     -1.76024297917843
  C          -0.25879587061854      5.57556000608231     -2.18578576612571
  F          -1.33622066392635      5.27978374774486     -2.92828239595835
  F          -0.44317314486498      6.82022217806489     -1.72342012938398
  F           0.79092114966511      5.61263240079750     -3.01209764228231
*

