#of_B97-3c
! OptTS
! Freq
! B97-3c SMD(Acetonitrile)

%geom
	maxiter 200
	Calc_Hess true
	TS_Mode {B 6 26 } end
	TS_Active_Atoms { 6 26 19 } end
end

%scf
	maxiter 1000
end

%pal
	nprocs 36
end

* xyz 0 3
Cu      -8.912091000     -1.332864000    -11.605575000
Cl      -8.522489000      0.288544000    -13.329113000
Cl     -10.810281000     -2.091420000    -12.535968000
Cu     -10.754242000      0.139509000    -13.646666000
Cl      -6.894026000     -1.733693000    -10.844432000
N      -11.473827000      1.371542000    -12.311299000
C      -10.983775000      1.891559000    -11.359882000
C       -9.793534000      2.365516000    -10.702458000
C       -9.253089000      3.600933000    -11.047098000
C       -8.086666000      4.032086000    -10.438688000
C       -7.459273000      3.239869000     -9.486621000
C       -7.986532000      2.004274000     -9.138354000
C       -9.155983000      1.582090000     -9.740530000
H       -9.749933000      4.207610000    -11.789407000
H       -7.666783000      4.990132000    -10.709384000
H       -6.548408000      3.577016000     -9.012871000
H       -7.488702000      1.378818000     -8.413199000
I       -9.930036000     -0.319017000     -9.280661000
Cl     -12.228947000      0.020828000    -15.287422000
B      -13.113539000      1.885127000     -9.667651000
H      -12.820031000      1.739009000     -8.513522000
H      -13.840855000      2.793198000     -9.971670000
N      -13.555021000      0.542124000    -10.349167000
H      -12.991940000     -0.249119000    -10.047173000
H      -13.465027000      0.587310000    -11.364807000
H      -14.525956000      0.312889000    -10.153202000
H      -12.000772000      2.173103000    -10.283811000
*
