#
#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         -0.03435998318240     -2.61604203634738      0.13463996607279
  C           1.37947169249487     -0.49462174165915      1.15049021916873
  C           0.16130594643706     -0.85508164077759      1.27954453686578
  C           0.73759865108999      1.59796997466560      2.32556165473605
  C           1.99095597118580      1.09044854651621      2.51100770308337
  H           2.17342909762228      0.38446743905027      3.32443737066424
  C          -0.95926148136559     -0.20227868678419      2.00326726686759
  H          -1.56950645786995     -0.92398844520690      2.56400538068083
  H          -1.62273209659036      0.26027503453977      1.25391212784398
  C          -0.39332910357806      0.88074707927606      2.97654590435372
  P          -0.40105412620784     -4.55296798042326     -1.09216573249165
  C           0.25223511787892     -4.46898077541216     -2.78558004211490
  C           0.35100626902231     -6.03185383013818     -0.35195491916020
  H           2.35567591141016     -0.55363805233167      0.67761492827387
  C          -2.16594934017337     -4.94610532462448     -1.27272415198403
  H          -2.67747443730008     -4.12047443844851     -1.78817802816649
  H          -2.28881081950390     -5.87136158599926     -1.85535915118326
  H          -2.61958207913084     -5.07789526965279     -0.27976897017658
  H          -0.22230255920957     -3.63462505945534     -3.32188553555397
  H           0.04632649122891     -5.40949897952080     -3.31852686685981
  H           1.33796086283422     -4.29828172379542     -2.75513156721562
  H           1.43956034495037     -5.89599732797137     -0.27747639576590
  H           0.13502898342987     -6.91583812034850     -0.97065352648987
  H          -0.05622244139520     -6.18587750991008      0.65775215235663
  H           2.87745520903252      1.51911280987651      2.03882910408890
  H          -1.21729152303315      1.54317943411916      3.27096323820808
  H          -0.02793663376730      0.37849145323313      3.88160648998089
  C           0.45933690652923      2.68017824319241      1.33990611399059
  C          -0.79445768636865      3.29694168131893      1.29705105761809
  C           1.43333785914270      3.09910753739597      0.42421392077253
  C          -1.07589575539152      4.31316678977531      0.37737032716309
  H          -1.58659285324118      3.00577591781022      1.98665141565569
  C           1.16745968524091      4.09682321491510     -0.51462216336202
  H           2.42393182191346      2.64402338094061      0.41156741827425
  C          -0.09168122505504      4.70650248963017     -0.53067686564173
  N          -0.38113298816556      5.75991843130784     -1.51327963068827
  O           0.10571191636415      5.63730332938830     -2.61195583266701
  O          -1.08628981368285      6.67186998728033     -1.15319949789999
  C          -2.39927846456590      4.88491460960192      0.39343858723909
  N          -3.48516337807717      5.27290909039844      0.46248605103124
  C           2.22874038935764      4.47171328906127     -1.41585865116304
  N           3.13635424219912      4.72058376062752     -2.08571455294068
*

