#
#Lower level of theory TS; to follow up with IRC
#
! optts freq wb97x-d3bj def2-svp 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 end
%cpcm smd true
smdsolvent "dichloromethane"
end

* xyz 1 1
  Au         -0.19464140907867     -2.81881920292064      0.10196986426706
  C          -0.05721744047012     -0.69155282883900      1.81918181187240 newgto "def2-tzvp(-f)" end
  C          -0.90557078883969     -1.02035338974476      0.93799112474686 newgto "def2-tzvp(-f)" end
  C          -1.23886419448174      1.46499029576055      1.96407760780277 newgto "def2-tzvp(-f)" end
  C          -0.63157525169899      0.98604341686120      3.07912716129829 newgto "def2-tzvp(-f)" end
  H          -1.17472735186050      0.33804281713782      3.75694957004600
  C          -2.11806338081177     -0.30514653578547      0.47156852525345
  H          -2.96483981620992     -0.97879324216253      0.33758877333661
  H          -1.89404050048552      0.13653786777780     -0.50321219091958
  C          -2.48960037842965      0.81235045548914      1.49892215208072
  P           0.49603935341394     -4.76650689863803     -0.88885757647962
  C           2.17693528961768     -4.67591760719526     -1.55081706839530
  C           0.49719401942928     -6.18814825335831      0.22905878206619
  H           0.88847401308135     -0.81260059783313      2.31643056261900
  C          -0.54108293234637     -5.25791939128584     -2.28652368002477
  H          -0.52658259276039     -4.47162847077422     -3.04346416672590
  H          -0.16615463512462     -6.18820717791020     -2.71954755971575
  H          -1.56785881967101     -5.40209193897856     -1.94549754700848
  H           2.23196173858901     -3.87857844600113     -2.29422064083028
  H           2.44673456384828     -5.62739540547926     -2.01516830713635
  H           2.87501305564227     -4.45407755191423     -0.74163949943865
  H           1.16741444964394     -5.99098339381696      1.06761715260547
  H           0.83238963385130     -7.08098232440163     -0.30405989313490
  H          -0.51176587451374     -6.34963389413100      0.61285134040881
  H           0.30897110428498      1.39498299428336      3.43133067477381
  H          -3.16789611535798      1.50738465688572      1.00436683485983
  H          -3.00373286164496      0.35411529301445      2.34352585081229
  C          -0.58446500343064      2.47595456307385      1.09496371917831
  C          -1.34513361207967      3.42056056490764      0.41435333929989
  C           0.80478004468108      2.49688271784469      0.94753548607690
  C          -0.72537072942644      4.37585357783733     -0.38391641672159
  H          -2.42338583070124      3.43525951620693      0.51843443005952
  C           1.40622343165348      3.44636284387004      0.14074198551984
  H           1.41467872708240      1.75723833380163      1.45022964528750
  C           0.64944986618185      4.39797742248877     -0.53445207237215
  C          -1.59433348210423      5.38860878470020     -1.08347407506872
  C           2.89970800295713      3.41948340111246     -0.05882129610836
  H           1.12731779970961      5.13740644877013     -1.16393894002706
  F          -0.88622584814139      6.25562396848067     -1.82614605887283
  F          -2.31683041456655      6.11720892677932     -0.20508186652591
  F          -2.48396062239368      4.79549802403508     -1.90948752828967
  F           3.54356157261522      2.84697375306751      0.97604626184185
  F           3.41384149939636      4.65428698851262     -0.21228853882628
  F           3.24224333095035      2.71809599847123     -1.16347891349120
*

