%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)

TS1-Cl-t-2

0 3
 C                 -0.08181818   -0.41818181    0.00000000
 C                  0.26863482   -1.22702681   -1.22847400
 C                  1.02611482   -0.50805081    1.02858300
 C                 -0.24840518    1.01902319   -0.46419500
 C                 -0.51612018    1.48849319   -1.73628800
 H                 -0.64505118    1.00132019   -2.69080600
 C                 -0.56535418   -1.91067981   -2.08148900
 H                 -1.61423618   -2.15488581   -2.03536500
 C                  1.03995882   -1.06916681    2.28594600
 H                  0.28474882   -1.56352881    2.87539800
 N                  2.30880582   -0.87709381    2.72716100
 N                 -0.56246918    2.83056219   -1.59549300
 N                  0.22797782   -2.23979281   -3.13392000
 N                 -0.14370818    2.09127519    0.37367400
 N                 -0.32855018    3.18818219   -0.31261600
 N                  1.47410182   -1.79544381   -2.96665000
 N                  1.50077982   -1.18138481   -1.80745000
 N                  2.27441382   -0.02703281    0.77884800
 N                  3.05048082   -0.24599181    1.81586800
 Cu                 3.24229682   -0.11376881   -1.19143100
 O                 -1.27769618   -1.00577181    0.50903300
 C                 -2.05937518   -0.19560781    1.39251700
 H                 -2.57251718    0.60945519    0.85322600
 H                 -2.80207718   -0.86933081    1.82690600
 H                 -1.45645018    0.24438819    2.19496000
 C                 -0.19440018   -2.70670181   -4.46235800
 H                  0.71158182   -3.06085781   -4.95991600
 H                 -0.87896818   -3.54616281   -4.32604300
 C                 -0.69209418    3.84439219   -2.64045900
 H                 -1.58487618    3.61643519   -3.22894900
 H                 -0.86373218    4.78849419   -2.11508700
 C                  2.91303282   -1.29111081    4.00310200
 H                  3.06840882   -0.39583581    4.61063500
 H                  2.16290282   -1.91321081    4.49968300
 C                 -0.84787718   -1.56127181   -5.21392300
 C                 -0.13990318   -0.36636681   -5.41369400
 C                 -2.16577818   -1.66398581   -5.66947700
 C                 -0.74897618    0.71292719   -6.05467000
 H                  0.88712682   -0.28073281   -5.07130200
 C                 -2.77320818   -0.58498981   -6.32017800
 H                 -2.72019118   -2.58593681   -5.51102100
 C                 -2.06841818    0.60605819   -6.50864400
 H                 -0.19013418    1.63336219   -6.19924800
 H                 -3.79814118   -0.67458381   -6.67024900
 H                 -2.54302818    1.44708819   -7.00726000
 C                  4.21410482   -2.03842281    3.79198500
 C                  5.33907682   -1.70855381    4.55529200
 C                  4.30775682   -3.05932681    2.83696900
 C                  6.54127382   -2.39926481    4.37542400
 H                  5.27810682   -0.90557881    5.28591000
 C                  5.51057982   -3.73935881    2.64827900
 H                  3.45190582   -3.30174381    2.21327000
 C                  6.63007082   -3.41372981    3.41994300
 H                  7.41039082   -2.13122581    4.97038400
 H                  5.57597482   -4.50502481    1.88139400
 H                  7.56934982   -3.93783981    3.26573800
 C                  0.53704082    3.92194419   -3.52754000
 C                  0.38948882    4.22546319   -4.88656500
 C                  1.82119482    3.72949319   -3.00198300
 C                  1.51295682    4.35475219   -5.70795800
 H                 -0.60589418    4.36320019   -5.30253100
 C                  2.94277182    3.85108319   -3.82409900
 H                  1.95476782    3.47846619   -1.95333500
 C                  2.79292782    4.17136219   -5.17691900
 H                  1.38701782    4.59317719   -6.76079900
 H                  3.92827982    3.68797419   -3.39859200
 H                  3.66768382    4.27093219   -5.81399000
 N                  4.33178482   -1.36521681   -2.25529700
 S                  5.32489382   -2.44487381   -1.51598100
 O                  4.45883482   -3.22077881   -0.58596200
 O                  6.06743682   -3.21073181   -2.54555300
 C                  6.54868682   -1.59635881   -0.52086000
 C                  6.13578482   -0.92993681    0.63641600
 C                  7.89218782   -1.61276881   -0.89689800
 C                  7.08259682   -0.28832881    1.42601700
 H                  5.09278882   -0.91614381    0.92655100
 C                  8.83140082   -0.96531381   -0.09102000
 H                  8.19617982   -2.13435781   -1.79805300
 C                  8.44447082   -0.30059481    1.08099700
 H                  6.76053482    0.22088219    2.33044000
 H                  9.88067982   -0.98332181   -0.37530700
 C                  9.45756082    0.36945419    1.97575900
 H                  9.53664282   -0.15969681    2.93494400
 H                 10.45235282    0.38839619    1.51931600
 H                  9.16516182    1.40168919    2.20319100
 Cl                 4.52454682    1.78403619   -1.09772100
 C                  4.81053582    0.47555919   -4.48013300
 C                  5.76900182   -0.14432781   -3.74628800
 H                  6.15501582   -1.12183681   -4.01179700
 H                  4.55028382    1.50154819   -4.23005600
 C                  4.03085082   -0.14467581   -5.54786700
 C                  3.92666082   -1.54623181   -5.67824200
 C                  3.33434382    0.66682319   -6.46704600
 C                  3.17823482   -2.10737281   -6.71105400
 H                  4.40666482   -2.18611581   -4.94492500
 C                  2.59450482    0.10203919   -7.50468800
 H                  3.38305982    1.74702319   -6.36155800
 C                  2.51471582   -1.28812981   -7.63282600
 H                  3.10429282   -3.18887781   -6.79380200
 H                  2.06957082    0.74503119   -8.20632000
 H                  1.92866582   -1.73042781   -8.43402900
 H                  6.27750482    0.39035719   -2.95222400

-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







