#
#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   -0.019194000000     -2.497622000000      0.179972000000
C     1.388084000000     -0.138271000000      1.341559000000
C     0.201741000000     -0.734748000000      1.238983000000
C     0.436729000000      1.793655000000      2.096119000000
C     1.671015000000      1.073516000000      2.307574000000
H     1.773896000000      0.708096000000      3.327328000000
C    -1.016154000000     -0.131411000000      1.852101000000
H    -1.567463000000     -0.841200000000      2.471730000000
H    -1.685317000000      0.185921000000      1.047766000000
C    -0.717218000000      1.167305000000      2.725464000000
P    -0.262363000000     -4.471307000000     -0.988676000000
C    -1.609660000000     -4.454865000000     -2.199409000000
C     1.204751000000     -4.945232000000     -1.939929000000
H     2.262084000000     -0.418779000000      0.763350000000
C    -0.610977000000     -5.903525000000      0.064736000000
H    -1.537867000000     -5.732460000000      0.615582000000
H    -0.710767000000     -6.805125000000     -0.544283000000
H     0.203140000000     -6.035769000000      0.779948000000
H    -2.554383000000     -4.257427000000     -1.689145000000
H    -1.667593000000     -5.417869000000     -2.712199000000
H    -1.433545000000     -3.663599000000     -2.930588000000
H     1.435871000000     -4.163084000000     -2.665604000000
H     1.027387000000     -5.887154000000     -2.464400000000
H     2.054740000000     -5.059570000000     -1.264488000000
H     2.574274000000      1.584263000000      1.988399000000
H    -1.616028000000      1.776220000000      2.743696000000
H    -0.454136000000      0.832033000000      3.728327000000
C     0.314221000000      2.896404000000      1.148410000000
C    -0.832344000000      3.696676000000      1.165411000000
C     1.340308000000      3.150810000000      0.228398000000
C    -0.931825000000      4.746270000000      0.276737000000
H    -1.637617000000      3.543593000000      1.869977000000
C     1.191504000000      4.178344000000     -0.671444000000
H     2.236779000000      2.548089000000      0.177703000000
C     0.065543000000      4.992144000000     -0.651823000000
F    -2.017473000000      5.521123000000      0.287137000000
F     2.152331000000      4.425328000000     -1.563593000000
N    -0.064912000000      6.100666000000     -1.605632000000
O    -0.012592000000      5.819664000000     -2.783360000000
O    -0.216347000000      7.209736000000     -1.141306000000
*

