#
#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    0.034205000000     -2.690253000000      0.197830000000
C     1.727946000000     -0.331642000000      0.885004000000
C     0.567504000000     -0.929793000000      1.144825000000
C     1.056622000000      1.585841000000      1.924666000000
C     2.293785000000      0.870270000000      1.738134000000
H     2.705500000000      0.487674000000      2.669517000000
C    -0.410607000000     -0.332061000000      2.095768000000
H    -0.769921000000     -1.045649000000      2.839266000000
H    -1.277993000000      0.011650000000      1.525721000000
C     0.153099000000      0.947602000000      2.868272000000
P    -0.571366000000     -4.652341000000     -0.852069000000
C    -0.589556000000     -4.542777000000     -2.659873000000
C     0.521488000000     -6.049845000000     -0.485662000000
H     2.384540000000     -0.595351000000      0.062880000000
C    -2.227960000000     -5.234318000000     -0.407073000000
H    -2.964747000000     -4.474979000000     -0.675955000000
H    -2.455578000000     -6.164611000000     -0.932882000000
H    -2.275903000000     -5.404426000000      0.670177000000
H    -1.294485000000     -3.769302000000     -2.970558000000
H    -0.886106000000     -5.501002000000     -3.092990000000
H     0.406412000000     -4.274829000000     -3.017670000000
H     1.538262000000     -5.809274000000     -0.801869000000
H     0.178802000000     -6.944467000000     -1.011018000000
H     0.523139000000     -6.237750000000      0.589716000000
H     3.055691000000      1.386902000000      1.162825000000
H    -0.696716000000      1.547192000000      3.181177000000
H     0.710638000000      0.585637000000      3.731160000000
C     0.649457000000      2.696175000000      1.064281000000
C    -0.432513000000      3.500366000000      1.421925000000
C     1.342036000000      2.970204000000     -0.119424000000
C    -0.810163000000      4.576714000000      0.623991000000
H    -0.983959000000      3.327682000000      2.335054000000
C     0.946382000000      4.014119000000     -0.943667000000
H     2.181242000000      2.363592000000     -0.432439000000
C    -0.122343000000      4.818058000000     -0.556611000000
N    -0.525156000000      5.947892000000     -1.414414000000
O    -0.643144000000      5.719172000000     -2.597995000000
O    -0.702817000000      7.013645000000     -0.867246000000
C    -1.930885000000      5.380605000000      1.039552000000
N    -2.838552000000      5.981542000000      1.402721000000
C     1.688318000000      4.256260000000     -2.154889000000
N     2.319375000000      4.418209000000     -3.099576000000
*

