%nprocshared=24
%mem=124GB
#p opt=(calcfc,ts,noeigentest) freq b3lyp/genecp
scrf=(smd,solvent=dichloromethane) nosymm pop=full empiricaldispersion=gd3
gfinput gfprint iop(1/8=5) scf=(maxcyc=400,xqc)

TS2-+-s-2

1 1
 C                 -2.36607141   -1.30357141    0.00000000
 C                 -2.48745941   -2.24112241   -1.18611200
 C                 -1.17158741   -1.72855341    0.83917500
 C                 -2.20300241    0.09705959   -0.58138400
 C                 -3.15914741    1.07518159   -0.75886100
 H                 -4.19208841    1.14648459   -0.45846200
 C                 -3.53617341   -3.02343441   -1.61294500
 H                 -4.52420241   -3.20662441   -1.22286800
 C                 -1.11483841   -2.59582241    1.91025400
 H                 -1.87009941   -3.14608041    2.44809800
 N                  0.20176559   -2.66131341    2.22513200
 N                 -2.52743441    2.04793459   -1.45824500
 N                 -3.07508241   -3.58982241   -2.75702000
 N                 -1.06936441    0.52791959   -1.20043500
 N                 -1.26453741    1.71610959   -1.72747300
 N                 -1.82277841   -3.17528541   -3.03320100
 N                 -1.46670841   -2.35819441   -2.07619900
 N                  0.10480259   -1.35170741    0.55461800
 N                  0.93528259   -1.90478741    1.40423900
 Cu                 0.60673559   -0.64640441   -1.44004000
 O                 -3.58773541   -1.41314241    0.70674800
 C                 -3.71236541   -0.66878841    1.92713000
 H                 -3.32015241    0.34993059    1.83483600
 H                 -4.78372741   -0.62363141    2.13565400
 H                 -3.20562341   -1.16685341    2.76020300
 C                 -3.81148341   -4.40345741   -3.72539800
 H                 -3.05183241   -4.87487541   -4.35549500
 H                 -4.33780541   -5.19007141   -3.17963300
 C                 -3.10442741    3.27089159   -2.04333100
 H                 -3.95532741    3.54161059   -1.41505300
 H                 -2.34398041    4.04974159   -1.96188500
 C                  0.83847359   -3.40741141    3.31904300
 H                  1.21273159   -2.68165641    4.04619100
 H                  0.03477259   -3.97493741    3.79725800
 C                 -4.77357241   -3.56768641   -4.54972900
 C                 -4.37759041   -2.32086541   -5.05207100
 C                 -6.05720641   -4.04554441   -4.83448500
 C                 -5.25252841   -1.56571141   -5.83346200
 H                 -3.38489441   -1.94091541   -4.83208900
 C                 -6.93284541   -3.29071241   -5.62123200
 H                 -6.37338441   -5.00872141   -4.44046200
 C                 -6.53304441   -2.04911341   -6.12141600
 H                 -4.93401441   -0.59892941   -6.21302300
 H                 -7.92822541   -3.67051541   -5.83592800
 H                 -7.21501641   -1.46034341   -6.72929200
 C                  1.95154259   -4.31997241    2.84421000
 C                  3.07879959   -4.50108141    3.65419300
 C                  1.86010859   -5.01039241    1.62998400
 C                  4.09888359   -5.37103541    3.26051100
 H                  3.16124459   -3.95826441    4.59296400
 C                  2.88627159   -5.86768541    1.23057300
 H                  1.01165159   -4.84984341    0.97405300
 C                  4.00577159   -6.05446741    2.04549000
 H                  4.97105059   -5.50185541    3.89563700
 H                  2.81425759   -6.37860941    0.27447100
 H                  4.80708859   -6.71659341    1.72897900
 C                 -3.51528041    3.03958459   -3.48237300
 C                 -4.71269441    2.37360259   -3.77462700
 C                 -2.68372941    3.45291459   -4.53023700
 C                 -5.07703141    2.12722159   -5.09926700
 H                 -5.36101441    2.04971559   -2.96406800
 C                 -3.04832741    3.20857559   -5.85704700
 H                 -1.75317041    3.96866659   -4.30701000
 C                 -4.24501541    2.54522259   -6.14334900
 H                 -6.00840641    1.61192259   -5.31612900
 H                 -2.39903841    3.53600759   -6.66428900
 H                 -4.53029841    2.35772159   -7.17499600
 N                  2.37173059   -1.26187341   -1.96761700
 S                  2.60636659   -2.94528441   -1.93807800
 O                  1.49313659   -3.52738141   -1.17528300
 O                  2.90853359   -3.48533541   -3.28073600
 C                  4.10913059   -3.04460241   -0.97264600
 C                  4.09001859   -2.61215741    0.35888200
 C                  5.26036659   -3.58190341   -1.54727100
 C                  5.24944859   -2.73077941    1.11574100
 H                  3.18033359   -2.21247841    0.79298900
 C                  6.41232359   -3.69683841   -0.76598000
 H                  5.25188459   -3.91170941   -2.58037000
 C                  6.42493459   -3.27802841    0.57063600
 H                  5.24208859   -2.40997241    2.15395800
 H                  7.31147859   -4.12312441   -1.20317000
 C                  7.65793159   -3.42165141    1.42627600
 H                  7.46631359   -4.09629241    2.27071700
 H                  8.50146459   -3.82325041    0.85630100
 H                  7.96020859   -2.45620441    1.85055600
 C                  1.52162159   -0.10344541   -3.30587000
 C                  2.92966459   -0.54673141   -3.14584700
 H                  3.31412459   -1.19290241   -3.93432200
 H                  1.30983859    0.90123859   -2.93345100
 C                  0.60463259   -0.59373141   -4.33431000
 C                 -0.52359041    0.19645959   -4.64605800
 C                  0.82392859   -1.78272141   -5.05920500
 C                 -1.37932241   -0.16802741   -5.68070100
 H                 -0.71269241    1.10257459   -4.07982100
 C                 -0.04565241   -2.14948441   -6.08159700
 H                  1.65458759   -2.42974241   -4.80357100
 C                 -1.14349341   -1.34317541   -6.40219000
 H                 -2.22988741    0.46312359   -5.91966300
 H                  0.13107759   -3.07101141   -6.62898400
 H                 -1.81939441   -1.63620541   -7.20055800
 H                  3.64639859    0.22596859   -2.86446700

-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







