#
#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   -0.046136000000     -3.332260000000     -0.296893000000
C    -1.998589000000     -1.076031000000     -0.338371000000
C    -0.979749000000     -1.624983000000     -0.998408000000
C    -1.809299000000      0.865732000000     -1.519686000000
C    -2.873273000000      0.099278000000     -0.915204000000
H    -3.573396000000     -0.294281000000     -1.649403000000
C    -0.440015000000     -0.997749000000     -2.239861000000
H    -0.365488000000     -1.706192000000     -3.067057000000
H     0.570242000000     -0.634224000000     -2.031893000000
C    -1.276583000000      0.264134000000     -2.734895000000
P     0.998027000000     -5.235149000000      0.483543000000
C     1.495681000000     -5.136310000000      2.222671000000
C    -0.021420000000     -6.729323000000      0.382502000000
H    -2.307674000000     -1.369629000000      0.659076000000
C     2.518413000000     -5.655664000000     -0.407101000000
H     3.228622000000     -4.830619000000     -0.325467000000
H     2.963300000000     -6.561611000000      0.011226000000
H     2.288217000000     -5.817473000000     -1.461924000000
H     2.185942000000     -4.301248000000      2.356918000000
H     1.983450000000     -6.064593000000      2.529490000000
H     0.614355000000     -4.966329000000      2.844052000000
H    -0.930115000000     -6.589673000000      0.971195000000
H     0.531699000000     -7.590279000000      0.765358000000
H    -0.300953000000     -6.909473000000     -0.657285000000
H    -3.406247000000      0.580426000000     -0.101889000000
H    -0.624049000000      0.900511000000     -3.323815000000
H    -2.098068000000     -0.108471000000     -3.346275000000
C    -1.158740000000      1.984178000000     -0.844501000000
C    -1.536115000000      2.354777000000      0.451417000000
C    -0.135375000000      2.693850000000     -1.477146000000
C    -0.903535000000      3.393961000000      1.105630000000
H    -2.317230000000      1.820022000000      0.971786000000
C     0.502022000000      3.746218000000     -0.840496000000
H     0.167618000000      2.445493000000     -2.483259000000
C     0.111750000000      4.081398000000      0.448051000000
C    -1.348195000000      3.750248000000      2.513079000000
C     1.609338000000      4.481113000000     -1.574835000000
N     0.791402000000      5.201389000000      1.141811000000
F    -1.968867000000      2.717284000000      3.100167000000
F    -2.205296000000      4.784023000000      2.515236000000
F    -0.307116000000      4.086271000000      3.295372000000
F     1.495444000000      4.326305000000     -2.901614000000
F     2.822658000000      4.025576000000     -1.222605000000
F     1.584932000000      5.802027000000     -1.325020000000
O     0.137180000000      6.201679000000      1.328868000000
O     1.943666000000      5.020880000000      1.463663000000
*

