#
#Opt
#
! opt freq wb97x-d3bj def2-tzvp(-f) def2/J tightopt verytightscf
%pal nprocs 12 end
%maxcore 8000
%basis NewGTO Au "def2-TZVP" end
newecp Au "def2-ECP" end end
%cpcm smd true
smdsolvent "dichloromethane"
end
%geom constraints {A 3 4 1 102.121 C} end end

* xyz 1 1
Au   -0.053293000000     -2.476461000000      0.104867000000
C     1.283263000000     -0.128979000000      1.360699000000
C     0.107935000000     -0.736631000000      1.208960000000
C     0.299884000000      1.779097000000      2.145501000000
C     1.526916000000      1.042580000000      2.383621000000
H     1.580480000000      0.629751000000      3.389975000000
C    -1.128142000000     -0.186931000000      1.827402000000
H    -1.652858000000     -0.928780000000      2.432706000000
H    -1.803492000000      0.097120000000      1.013867000000
C    -0.892994000000      1.117897000000      2.681182000000
P    -0.214307000000     -4.441402000000     -1.093518000000
C     1.389835000000     -5.186315000000     -1.487980000000
C    -1.122277000000     -5.745239000000     -0.221491000000
H     2.175492000000     -0.377035000000      0.796017000000
C    -1.054918000000     -4.288948000000     -2.690509000000
H    -0.518648000000     -3.573331000000     -3.316694000000
H    -1.090236000000     -5.258293000000     -3.193278000000
H    -2.071681000000     -3.924130000000     -2.532299000000
H     1.976700000000     -4.487818000000     -2.087591000000
H     1.250459000000     -6.115878000000     -2.044969000000
H     1.930214000000     -5.394205000000     -0.562471000000
H    -0.629531000000     -5.958171000000      0.729130000000
H    -1.154762000000     -6.654770000000     -0.826161000000
H    -2.140449000000     -5.406385000000     -0.020461000000
H     2.452256000000      1.547119000000      2.133183000000
H    -1.794407000000      1.720780000000      2.673163000000
H    -0.673823000000      0.808869000000      3.705352000000
C     0.233672000000      2.942112000000      1.287711000000
C    -0.993078000000      3.348385000000      0.730661000000
C     1.390611000000      3.679626000000      0.980976000000
C    -1.055293000000      4.439672000000     -0.112706000000
H    -1.905951000000      2.805311000000      0.930771000000
C     1.326675000000      4.782162000000      0.148908000000
H     2.347670000000      3.416134000000      1.406333000000
C     0.104504000000      5.154285000000     -0.395154000000
H    -2.003195000000      4.738003000000     -0.545302000000
H     2.223161000000      5.347054000000     -0.070218000000
C    -0.001831000000      6.356234000000     -1.304967000000
F    -0.473234000000      6.009810000000     -2.520013000000
F    -0.853114000000      7.274722000000     -0.804402000000
F     1.176743000000      6.969420000000     -1.495622000000
*

