# irc_B97-3c 

! IRC 
! B97-3c SMD(Acetonitrile)

%irc
	maxiter 100
	Scale_Init_Displ 0.05
end

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 3
Cu      -8.921646000     -1.325429000    -11.592096000
Cl      -8.514484000      0.310151000    -13.297614000
Cl     -10.821624000     -2.067153000    -12.527332000
Cu     -10.740577000      0.178043000    -13.648664000
Cl      -6.904764000     -1.740313000    -10.834018000
N      -11.485286000      1.369017000    -12.296886000
C      -10.998422000      1.888335000    -11.340893000
C       -9.799430000      2.361508000    -10.696118000
C       -9.256693000      3.591742000    -11.055220000
C       -8.083368000      4.022693000    -10.460048000
C       -7.451711000      3.235241000     -9.506906000
C       -7.981305000      2.004634000     -9.144736000
C       -9.157352000      1.582619000     -9.734129000
H       -9.756995000      4.194425000    -11.798483000
H       -7.661602000      4.976721000    -10.741819000
H       -6.535460000      3.571997000     -9.043351000
H       -7.479783000      1.382480000     -8.419267000
I       -9.933117000     -0.314138000     -9.257168000
Cl     -12.171879000      0.073033000    -15.327163000
B      -13.127118000      1.874033000     -9.661411000
H      -12.830974000      1.736888000     -8.507865000
H      -13.843070000      2.784632000     -9.980524000
N      -13.559925000      0.530177000    -10.341494000
H      -13.006692000     -0.261972000    -10.024028000
H      -13.450040000      0.569597000    -11.355957000
H      -14.535891000      0.307057000    -10.163549000
H      -12.002550000      2.160955000    -10.273892000
*
