#
#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
%scf guess moread
moinp "preTSH0.gbw" end
%geom inhess read
inhessname "preTSH0.hess"
trust 0.2 end
%cpcm smd true
smdsolvent "dichloromethane"
end

* xyz 1 1
C    -0.437686452145     -1.173772078882      0.911063602418
H    -0.136106138914     -2.060673051098      0.352350668237
H    -1.523352343306     -1.250086050697      1.049493336078
C    -0.107323184825      0.096663288651      0.154467315644
C     0.026861744511      1.198617635052      0.899466197577
H     0.254589426239      2.164205074200      0.456795897536
C    -0.192451949165      1.232946641364      2.392604422690
H     0.388146053920      2.028451697658      2.865888337532
H    -1.243046227198      1.489907328041      2.616358030784
C     0.034240064457     -0.041120753119      3.111416210632
C     0.252724454260     -1.232890360662      2.277625339841
H     1.345954806880     -1.205820858228      2.110738957071
H     0.036290784069     -2.159783670390      2.803344316040
Au    0.093796338838      0.074072886091     -1.895831896506
P     0.324169898144      0.043943549442     -4.193549511491
C    -1.020736884402      0.866604217533     -5.089893866477
C     1.829334315116      0.854877980263     -4.798618296849
C     0.390810619374     -1.620198089373     -4.911793581173
H    -0.528087686690     -2.158149269805     -4.669238137294
H     0.501969444264     -1.562025379726     -5.997204844265
H     1.237307842438     -2.165123963011     -4.488739075726
H    -1.968248209014      0.379008499775     -4.851155712224
H    -0.847118851980      0.815725390490     -6.167446811588
H    -1.077790745088      1.912193013185     -4.780078147446
H     1.830749017168      1.900211415733     -4.482758706024
H     1.876984197260      0.804692403200     -5.889054002972
H     2.704915837098      0.359779987647     -4.373500737727
C     0.067161514923     -0.084225588572      4.536144405568
C     0.409406563882     -1.274013556050      5.217894830870
C    -0.230678148176      1.071394281273      5.295930593126
C     0.464713188428     -1.299621590597      6.596077326362
H     0.649855497931     -2.173208728667      4.667616755823
C    -0.196659534772      1.031502118731      6.672671340872
H    -0.504039871013      1.994557946558      4.802444617746
C     0.156092722391     -0.151445815534      7.321830155439
H     0.740407547319     -2.212083673806      7.111033942350
H    -0.438461448570      1.917015202942      7.248235772578
H     0.189518480396     -0.177675412000      8.405772843742
*

