%mem=96000MB
%nprocshared=24
%chk=Ts_TS-4-5-piper.chk
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 3
 Cu                -4.67620300   -2.16493000    1.12338000
 N                 -3.89166300   -2.96241200    3.07993900
 N                 -4.95479900   -4.19437600    0.64150400
 N                 -6.68111700   -2.33192000    1.70662000
 N                 -4.70802300   -3.84240300    3.73608500
 C                 -2.73154200   -2.93068100    3.73884400
 N                 -5.45095400   -5.00577600    1.62181400
 C                 -4.61422900   -4.96521800   -0.39684200
 N                 -6.95647800   -3.30222200    2.63868300
 C                 -7.86008500   -1.83198600    1.30333700
 B                 -5.91635200   -4.40337300    2.97883500
 C                 -4.06546500   -4.35692100    4.82211100
 C                 -2.80327100   -3.78521800    4.86178300
 C                 -1.57764600   -2.12959300    3.23472300
 C                 -5.41710800   -6.29659700    1.20528600
 C                 -4.89184800   -6.30885700   -0.08190600
 C                 -4.05567200   -4.36955400   -1.65055500
 C                 -8.29597900   -3.38446800    2.83842800
 C                 -8.90229100   -2.45483000    2.00820200
 H                 -6.44536600   -5.25225900    3.63331000
 C                 -4.68713100   -5.36022200    5.74324800
 C                 -5.87408800   -7.44130100    2.05443200
 C                 -8.93147400   -4.33354400    3.80552900
 H                 -1.40400100   -1.23133600    3.83231100
 H                 -0.66246700   -2.73292500    3.25268200
 H                 -1.77367500   -1.82708400    2.20599300
 H                 -4.04046800   -5.51585600    6.61209000
 H                 -5.66722700   -5.02815100    6.10445000
 H                 -4.83379400   -6.33157200    5.25518100
 H                 -8.46636300   -4.27435100    4.79525900
 H                 -9.99347900   -4.09235900    3.91177000
 H                 -6.93039600   -7.34750200    2.33193300
 H                 -8.85262200   -5.37413900    3.47089700
 H                 -5.29744800   -7.51221500    2.98401000
 H                 -5.74930700   -8.38047500    1.50735300
 C                 -8.01686100   -0.79609700    0.23969400
 H                 -8.95720600   -0.96058300   -0.29683500
 H                 -8.05825200    0.21415500    0.66267300
 H                 -7.20509800   -0.84468600   -0.48937500
 H                 -4.84749100   -4.16763600   -2.38504200
 H                 -3.55323900   -3.43118100   -1.40337400
 H                 -3.33802600   -5.05135000   -2.11951900
 H                 -4.72796000   -7.17632900   -0.70651900
 H                 -9.96076000   -2.25677900    1.91294700
 H                 -2.03241500   -3.96556500    5.59892200
 C                  1.45854700   -0.09534500    2.38314900
 C                  0.61027600    0.94531900    2.77956000
 C                 -0.54236100    1.21837300    2.05166100
 C                 -0.87283700    0.45919400    0.90709200
 C                 -0.01819000   -0.59849400    0.53259000
 C                  1.13952600   -0.86337000    1.25727300
 H                  0.84885300    1.53875200    3.65801100
 H                 -1.21023800    2.01598400    2.36456400
 H                 -0.27074400   -1.21678000   -0.32150400
 H                  1.79082500   -1.67816600    0.95266600
 C                 -2.10170400    0.77704400    0.16747200
 H                 -2.40454000    1.81915900    0.32005900
 H                 -3.05489800    0.20336200    0.76720400
 C                 -2.25853000    0.31955400   -1.27506000
 H                 -1.40588400    0.70098600   -1.85642100
 H                 -2.22081600   -0.77115400   -1.30189200
 C                 -4.85639000    0.29915400   -1.25812000
 H                 -4.85311700   -0.79654100   -1.21468200
 H                 -5.70739800    0.59316700   -1.88540800
 C                 -5.10242800    0.87448000    0.14486800
 H                 -6.16746800    0.89030800    0.38069500
 H                 -4.75906800    1.91386000    0.18420600
 N                 -4.43295100    0.07399900    1.19655100
 F                 -3.08044700   -2.11217200    0.20089100
 S                 -4.36902800    0.91085800    2.70926700
 O                 -4.24100500    2.35738800    2.45010600
 O                 -3.35684600    0.22992900    3.51661700
 C                 -5.97829400    0.60268800    3.40623200
 C                 -7.01476700    1.51067400    3.17705200
 C                 -6.16928700   -0.54928900    4.17290500
 C                 -8.27005400    1.24508800    3.72043800
 H                 -6.83253700    2.41367700    2.60399500
 C                 -7.42662200   -0.78622600    4.71783600
 H                 -5.35177100   -1.24476600    4.31996500
 C                 -8.49557200    0.09363700    4.48987400
 H                 -9.08534200    1.94359900    3.55011800
 H                 -7.58563700   -1.68068300    5.31314400
 C                 -9.86948100   -0.22001400    5.02407900
 H                -10.47293200    0.68471200    5.15218000
 H                -10.40450600   -0.87872300    4.32672100
 H                 -9.81915400   -0.73947800    5.98710100
 H                  2.35924700   -0.31085600    2.95186300
 C                 -3.56368500    0.79351800   -1.93089300
 H                 -3.56705400    0.45389400   -2.97466800
 H                 -3.58208000    1.89294900   -1.96407900

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        




