#
#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         -0.19231188899443     -2.85872860147272      0.08279485242155
  C          -0.00233864825456     -0.74946681138958      1.77964565159176
  C          -0.87794570760549     -1.03551123699448      0.89890385103306
  C          -1.19479598018685      1.47816115171810      1.95325159878078
  C          -0.56439051766152      0.96533098912123      3.04749174169051
  H          -1.10027889034101      0.29326335020434      3.72248601782194
  C          -2.07840865936569     -0.29061661166273      0.44103808694863
  H          -2.94203163461281     -0.95260860698917      0.28703320220137
  H          -1.84519934205087      0.16057311463889     -0.53738780466312
  C          -2.44207160758599      0.81720947488409      1.48073284578141
  P           0.47307465677607     -4.85874950140295     -0.88943547181096
  C           2.17420314384053     -4.81490027111984     -1.52723720215240
  C           0.42392310249688     -6.26893484025205      0.25558576296367
  H           0.94321445275383     -0.89061104334929      2.29412374316084
  C          -0.55984254390110     -5.34491422835603     -2.30306388241240
  H          -0.51278394238168     -4.56681637908466     -3.07856808612832
  H          -0.20167035734749     -6.29767640366379     -2.72117718903857
  H          -1.60397315708048     -5.45904683127786     -1.97788927646236
  H           2.26510028843986     -4.02655613914683     -2.28842623948708
  H           2.43617908615170     -5.78534940932767     -1.97522772941513
  H           2.87116864507737     -4.59405779919843     -0.70596587764375
  H           1.09576242514536     -6.07688752167571      1.10453968097295
  H           0.74269956544685     -7.18708623708851     -0.26050311331104
  H          -0.59879571326489     -6.40103687814313      0.63708264468781
  H           0.38223233666635      1.37550578613863      3.41004920515811
  H          -3.13599683640198      1.51585078467129      0.99408070745333
  H          -2.96023134907764      0.34673142244870      2.32719052354832
  C          -0.56317294263106      2.52169526267793      1.10178725516264
  C          -1.35151087958612      3.46703280400613      0.43803358826380
  C           0.82920404717559      2.58247847742117      0.94823447056471
  C          -0.75908508944581      4.45582858862069     -0.34688799138855
  H          -2.43763510567901      3.45542482626863      0.54963908693880
  C           1.40889979651467      3.56258410460606      0.15057673861767
  H           1.46733522397891      1.84629886347470      1.44092282677516
  C           0.62156134852905      4.51153449362267     -0.50060460001594
  C          -1.64364390301220      5.44486371301550     -1.06408284627710
  C           2.90238980692688      3.56692847932812     -0.05954493917978
  H           1.08125429887665      5.28461047075678     -1.11888793898632
  F          -0.97211927768631      6.53225109079181     -1.45128950216566
  F          -2.65714116059978      5.85247180801013     -0.29075676307943
  F          -2.18921128671772      4.90523176075255     -2.16357984316643
  F           3.55482156799277      3.02953028671774      0.97701019735015
  F           3.37727239630897      4.80374395880463     -0.23564542055167
  F           3.24530184237420      2.85880736889490     -1.14530374255296
*

