%mem=96000MB
%nprocshared=24
%chk=Cl_Ts_ts_4p-5_2.chk
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

First State

0 3
 Cu                -4.66408000   -2.30890000    1.34672400
 N                 -4.13958700   -2.65175000    3.49709600
 N                 -4.78245700   -4.32526600    1.14406800
 N                 -6.75148100   -2.47132800    1.65659700
 N                 -5.01077500   -3.49135300    4.13684200
 C                 -3.21776900   -2.28489400    4.39619200
 N                 -5.36454700   -5.02573700    2.16016800
 C                 -4.47815700   -5.18983700    0.16576700
 N                 -7.10182100   -3.31811800    2.67404100
 C                 -7.88408900   -1.94859700    1.16296000
 B                 -6.05805800   -4.26414000    3.32439100
 C                 -4.65108100   -3.64235100    5.43923100
 C                 -3.51163400   -2.87752000    5.64168900
 C                 -2.05259700   -1.41793200    4.03939500
 C                 -5.42076100   -6.33972800    1.83132200
 C                 -4.85789300   -6.48177200    0.56742300
 C                 -3.86482900   -4.75184400   -1.12687600
 C                 -8.44849700   -3.31688800    2.83238700
 C                 -8.97871300   -2.45181300    1.88455100
 H                 -6.62174700   -5.04345300    4.03269200
 C                 -5.40365800   -4.50080700    6.40756500
 C                 -6.01795000   -7.37939500    2.72600400
 C                 -9.15542000   -4.11750100    3.88049200
 H                 -1.82828800   -0.71802500    4.85223700
 H                 -1.15702700   -2.02612300    3.86045000
 H                 -2.27036800   -0.84426900    3.14258700
 H                 -4.97462100   -4.39219700    7.40811900
 H                 -6.46286700   -4.22407300    6.46035500
 H                 -5.35933700   -5.56176400    6.13422800
 H                 -8.79621300   -3.87197300    4.88645300
 H                -10.22816100   -3.90603400    3.84262600
 H                 -7.08542600   -7.19974800    2.89908300
 H                 -9.01625400   -5.19521200    3.73844500
 H                 -5.52648500   -7.40093100    3.70511600
 H                 -5.90908300   -8.36697700    2.26851000
 C                 -7.92093700   -1.00574700    0.00460900
 H                 -8.93985500   -0.63481000   -0.13963400
 H                 -7.26853900   -0.14765600    0.16624000
 H                 -7.60780300   -1.49930000   -0.92339000
 H                 -2.77255000   -4.83066700   -1.10688500
 H                 -4.23571200   -5.37146300   -1.95038800
 H                 -4.11201000   -3.70721400   -1.33864800
 H                 -4.74420100   -7.39989900    0.00805100
 H                -10.02121800   -2.20755700    1.73603700
 H                 -2.96241900   -2.76481600    6.56651300
 C                  2.59640500    0.68146700    1.07468400
 C                  1.71080900    0.85439700    2.14686700
 C                  0.34218500    0.75913500    1.93622100
 C                 -0.18035500    0.51136200    0.64113600
 C                  0.73242300    0.32001400   -0.42446400
 C                  2.10019500    0.41059600   -0.21009300
 H                  3.66827300    0.74891200    1.23857700
 H                  2.09407600    1.06121800    3.14188300
 H                 -0.35020100    0.88680600    2.76347100
 H                  0.35753500    0.08973700   -1.41682600
 H                  2.78975500    0.26542500   -1.03677500
 C                 -1.63675300    0.38769700    0.48092700
 H                 -2.16096800    0.73494900    1.37192100
 H                 -1.82766500   -0.78940800    0.59044700
 C                 -2.32437900    0.82112300   -0.82030700
 H                 -2.79519200    1.79461900   -0.62512300
 H                 -1.57614000    0.97737500   -1.60366600
 C                 -3.39182300   -0.14461600   -1.36767200
 H                 -2.96776600   -1.15376900   -1.41398300
 H                 -3.62610900    0.14357600   -2.40215100
 C                 -4.73040800   -0.16612400   -0.60850200
 H                 -5.34054000   -0.96945500   -1.04237300
 H                 -5.25760600    0.77374100   -0.80197300
 N                 -4.62883400   -0.40346100    0.83999200
 S                 -4.83882000    0.88105800    1.83619000
 O                 -4.95951400    2.11852100    1.02919200
 O                 -3.79842700    0.84442100    2.88851100
 C                 -6.38692800    0.69241600    2.73118500
 C                 -7.49787400    1.45227800    2.36766400
 C                 -6.45518100   -0.20970500    3.79684000
 C                 -8.69534200    1.28745600    3.06660600
 H                 -7.41837700    2.16832700    1.55660700
 C                 -7.65460200   -0.36025900    4.48343000
 H                 -5.58163800   -0.78617400    4.07280400
 C                 -8.79492300    0.37673100    4.12581500
 H                 -9.56326600    1.87916300    2.78494500
 H                 -7.70834600   -1.06580400    5.30914100
 C                -10.10089500    0.15411700    4.84737200
 H                 -9.95438300    0.07859800    5.93131100
 H                -10.81444300    0.96264100    4.65675800
 H                -10.56733800   -0.78444400    4.51794600
 Cl                -2.18525000   -2.58583800    0.76528200

Cu     0 
S   1   1.00
      8.1760000              1.0000000        
S   1   1.00
      2.5680000              1.0000000        
S   1   1.00
      0.9587000              1.0000000        
S   1   1.00
      0.1153000              1.0000000        
S   1   1.00
      0.0396000              1.0000000        
P   1   1.00
     25.6300000              1.0000000        
P   1   1.00
      3.1660000              1.0000000        
P   1   1.00
      1.0230000              1.0000000        
P   1   1.00
      0.0860000              1.0000000        
P   1   1.00
      0.0240000              1.0000000        
D   3   1.00
     41.3400000              0.0465424        
     11.4200000              0.2227824        
      3.8390000              0.4539059        
D   1   1.00
      1.2300000              1.0000000        
D   1   1.00
      0.3102000              1.0000000        
F   1   1.00
      3.5250000              1.0000000        
****
-N -C -H -B -F -S -O -Cl 0
6-311+G**
****

CU     0
CU-ECP     2     10
d-ul potential
  3
1    511.9951763            -10.0000000        
2     93.2801074            -72.5548282        
2     23.2206669            -12.7450231        
s-ul potential
  4
0    173.1180854              3.0000000        
1    185.2419886             23.8351825        
2     73.1517847            473.8930488        
2     14.6884157            157.6345823        
p-ul potential
  4
0    100.7191369              5.0000000        
1    130.8345665              6.4990936        
2     53.8683720            351.4605395        
2     14.0989469             85.5016036        




