%nprocshared=12
%mem=24GB
#p opt freq b3lyp/genecp scrf=(smd,solvent=dichloromethane) nosymm
pop=full empiricaldispersion=gd3 gfinput gfprint scf=(maxcyc=400,xqc)

I5-+-t-2-N3

1 3
 C                 -0.64508783   -0.72665676    0.03699910
 C                 -0.54593983   -1.64383076   -1.16730590
 C                  0.52544117   -1.01588376    0.96539510
 C                 -0.58522783    0.69582324   -0.51559290
 C                 -1.58955283    1.61993524   -0.70966590
 H                 -2.63860883    1.62976624   -0.46266690
 C                 -1.44688183   -2.52573476   -1.71776190
 H                 -2.43842483   -2.83926376   -1.43350690
 C                  0.58997917   -1.79708676    2.09974310
 H                 -0.15390983   -2.34956776    2.65152610
 N                  1.89494617   -1.74947876    2.46737310
 N                 -0.99142383    2.64573524   -1.36399490
 N                 -0.81359183   -2.98732876   -2.82723890
 N                  0.54312417    1.21315624   -1.08341590
 N                  0.29708817    2.39797324   -1.59175290
 N                  0.39903417   -2.42091876   -2.96688990
 N                  0.56157017   -1.60820776   -1.95583390
 N                  1.78316617   -0.57124476    0.70675410
 N                  2.61260317   -1.00467376    1.62173710
 Cu                 2.28061617    0.15508124   -1.26629190
 O                 -1.87786083   -1.01754876    0.65549810
 C                 -2.23777283   -0.24904876    1.81571710
 H                 -2.93659283    0.54976924    1.54733010
 H                 -2.73341283   -0.93580376    2.50709210
 H                 -1.36733983    0.19025024    2.31281010
 C                 -1.34180283   -3.84667476   -3.88477090
 H                 -0.47037083   -4.18631976   -4.45207790
 H                 -1.80202983   -4.72020876   -3.41643790
 C                 -1.62423183    3.84004724   -1.95150190
 H                 -2.49812983    4.06119124   -1.33540390
 H                 -0.90747483    4.65703724   -1.85363990
 C                  2.54482417   -2.39508276    3.61427010
 H                  2.88304017   -1.60813476    4.29418010
 H                  1.75956817   -2.96130076    4.12343510
 C                 -2.33155483   -3.12182676   -4.78052790
 C                 -2.20755583   -1.75083876   -5.03933690
 C                 -3.36529783   -3.84331176   -5.38922290
 C                 -3.10319683   -1.11244676   -5.89987790
 H                 -1.40986483   -1.17994576   -4.57498490
 C                 -4.25763583   -3.20567676   -6.25486690
 H                 -3.47162683   -4.90651976   -5.18627090
 C                 -4.12941983   -1.83780576   -6.51161490
 H                 -2.99796783   -0.04748276   -6.08855490
 H                 -5.05606183   -3.77630876   -6.72164490
 H                 -4.82622783   -1.34046976   -7.18109990
 C                  3.70012417   -3.29322176    3.21284110
 C                  4.75527817   -3.47630176    4.11529910
 C                  3.72580817   -3.96040376    1.98289410
 C                  5.81867017   -4.32413776    3.79675010
 H                  4.74784117   -2.95001876    5.06709610
 C                  4.79571217   -4.79735976    1.66036610
 H                  2.94249517   -3.79563676    1.25162310
 C                  5.84173917   -4.98646676    2.56627710
 H                  6.63367217   -4.45472976    4.50374710
 H                  4.81603517   -5.28627876    0.69060710
 H                  6.67785317   -5.63112676    2.30933810
 C                 -1.99959983    3.59332024   -3.39764790
 C                 -3.15031283    2.85761324   -3.70978790
 C                 -1.17893083    4.06014024   -4.43142790
 C                 -3.47847983    2.59321424   -5.04034590
 H                 -3.79041483    2.49282724   -2.90999690
 C                 -1.50805683    3.79844924   -5.76431690
 H                 -0.28529883    4.63120724   -4.19263890
 C                 -2.65723683    3.06378124   -6.07047690
 H                 -4.37443383    2.02470424   -5.27321690
 H                 -0.86760483    4.16699724   -6.56073090
 H                 -2.91473283    2.86212324   -7.10669090
 N                  4.14747617   -0.27256876   -1.53101390
 S                  4.57293917   -1.88420976   -1.60264590
 O                  3.51397317   -2.67119176   -0.94659090
 O                  5.00678417   -2.28677276   -2.96186290
 C                  6.02557817   -1.92777076   -0.55117290
 C                  5.90405517   -1.53120176    0.78632010
 C                  7.23373217   -2.40557976   -1.05561590
 C                  7.01303317   -1.62488476    1.61886710
 H                  4.95235717   -1.17708576    1.16619510
 C                  8.33553517   -2.49700676   -0.20075690
 H                  7.30801117   -2.70802276   -2.09463690
 C                  8.24263317   -2.11523376    1.14337010
 H                  6.92200217   -1.33159076    2.66144710
 H                  9.27826117   -2.87664576   -0.58619990
 C                  9.41856817   -2.24138676    2.07924410
 H                  9.19213617   -2.94296776    2.89255610
 H                 10.31246617   -2.60164876    1.56028610
 H                  9.65993017   -1.27835376    2.54625110
 C                  3.12667717    1.01775324   -3.07155490
 C                  4.51602017    0.57989724   -2.67852790
 H                  5.04185017    0.04823524   -3.47525390
 H                  2.81744517    2.00823424   -2.73557590
 C                  2.36447917    0.44719824   -4.15547090
 C                  2.75551217   -0.73417476   -4.83173990
 C                  1.19184617    1.12110724   -4.58258990
 C                  2.01186817   -1.20016776   -5.90877090
 H                  3.61756017   -1.29483576   -4.48837990
 C                  0.46049117    0.65132224   -5.66433590
 H                  0.87445817    2.01661324   -4.05865590
 C                  0.86674617   -0.51275776   -6.32948990
 H                  2.31558017   -2.11024676   -6.41758990
 H                 -0.42743283    1.18590724   -5.98674590
 H                  0.28354417   -0.88916076   -7.16488590
 H                  5.12978017    1.42245424   -2.34641290

-Cu 0
LANL2DZ
****
-N -C -H -O -Cl -S 0
6-31g*
****
-I     0
LANL2DZ
D   1   1.00
      0.2940000              1.0000000
****

-Cu -I 0
LANL2DZ







