%mem=8000MB
%nprocshared=8
%chk=Ts_4-piper.chk
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

First State

0 3
 Cu                -4.46828700   -2.67912000    1.29279900
 N                 -4.44495700   -2.89419100    3.58237500
 N                 -5.13312800   -4.61389600    1.27860100
 N                 -6.43113800   -2.16748300    1.31633300
 N                 -5.57190600   -3.45289800    4.11175800
 C                 -3.52705900   -2.86059800    4.55140300
 N                 -6.12351000   -4.95453500    2.15564800
 C                 -4.80068600   -5.70338300    0.57966400
 N                 -7.19970900   -2.69546100    2.31735800
 C                 -7.17261100   -1.26042500    0.66420600
 B                 -6.69055700   -3.90288000    3.14887500
 C                 -5.37266300   -3.76639800    5.42107000
 C                 -4.07592200   -3.38451000    5.74269000
 C                 -2.14264200   -2.35946400    4.27386400
 C                 -6.41462900   -6.27293600    2.01551800
 C                 -5.59209500   -6.78249200    1.01678000
 C                 -3.76065900   -5.63732200   -0.49439800
 C                 -8.42153300   -2.10851900    2.30977600
 C                 -8.43896400   -1.18791900    1.26672400
 H                 -7.59694400   -4.37636600    3.76768900
 C                 -6.41497700   -4.42343300    6.27171500
 C                 -7.44925400   -6.97104100    2.84125700
 C                 -9.49729700   -2.45060600    3.29163300
 H                 -1.98267000   -1.33950300    4.64999500
 H                 -1.39684600   -2.99777400    4.76136800
 H                 -1.96006500   -2.38188800    3.19506400
 H                 -6.06352600   -4.48797300    7.30600200
 H                 -7.35738600   -3.86587500    6.26487300
 H                 -6.63493900   -5.44158000    5.92840500
 H                 -9.17862600   -2.25672200    4.32250700
 H                -10.38476700   -1.84310700    3.09255000
 H                 -8.43942200   -6.51683300    2.72027500
 H                 -9.78417000   -3.50621700    3.22880100
 H                 -7.20463100   -6.94076500    3.90954100
 H                 -7.51628600   -8.02032900    2.53939600
 C                 -6.63814400   -0.48855300   -0.49825200
 H                 -7.44126600   -0.25850300   -1.20584600
 H                 -6.19348600    0.46386200   -0.18698200
 H                 -5.86720700   -1.05685900   -1.02516400
 H                 -4.22064600   -5.49416300   -1.48123500
 H                 -3.08819000   -4.79753800   -0.29792000
 H                 -3.17909300   -6.56487200   -0.53260300
 H                 -5.56873100   -7.80135600    0.65559000
 H                 -9.26595800   -0.55588800    0.97486200
 H                 -3.58904600   -3.49201900    6.70266300
 C                 -6.43750400    0.71012200    6.67011400
 C                 -6.39983200    0.34099500    5.17625100
 H                 -7.27155900    0.77953100    4.67057900
 H                 -6.50890100   -0.74748600    5.08571300
 C                 -5.11040000    0.74998100    4.45482100
 H                 -4.95299800    1.83560500    4.51507900
 H                 -4.25993000    0.27507600    4.96356500
 C                 -5.16449300    0.27211900    2.99978700
 H                 -5.84502200    0.89131400    2.40465500
 H                 -5.56310500   -0.74001400    2.99665900
 C                 -3.79005500    0.22423400    2.30577100
 H                 -3.07366400   -0.25817200    2.98477600
 H                 -3.41364400    1.22308200    2.06157300
 N                 -3.84721700   -0.64364400    1.14559400
 F                 -2.67888900   -3.12043400    1.06583500
 S                 -3.14414700   -0.00971100   -0.31470200
 O                 -3.71243600    1.33398800   -0.50841800
 O                 -3.33695900   -1.04969300   -1.32603700
 C                 -1.42859700    0.13266200    0.13119900
 C                 -0.84494000    1.40081300    0.18826500
 C                 -0.70946700   -1.03324000    0.42247900
 C                  0.50181000    1.49685800    0.53198900
 H                 -1.43148700    2.28454200   -0.03866500
 C                  0.63034700   -0.90500500    0.77398800
 H                 -1.21581000   -1.99565400    0.42297800
 C                  1.25690300    0.35168400    0.82869000
 H                  0.97271300    2.47536500    0.57311200
 H                  1.20200500   -1.79761500    1.01493600
 C                  2.71820700    0.45741500    1.18496200
 H                  3.34636200    0.16338400    0.33354100
 H                  2.99535300    1.47920800    1.46305900
 H                  2.97437500   -0.20713400    2.01795600
 H                 -5.51918100    0.34387700    7.14853800
 H                 -6.44497600    1.80142600    6.78581800
 C                 -7.64374700    0.09708100    7.34644400
 C                 -8.82962100    0.81967100    7.52796200
 C                 -7.61734400   -1.25109300    7.73568200
 C                 -9.95991900    0.21460800    8.08441000
 H                 -8.86771600    1.86545800    7.22984600
 C                 -8.74373900   -1.86089800    8.28932200
 H                 -6.70279000   -1.82291100    7.59726700
 C                 -9.92152800   -1.12829700    8.46558200
 H                -10.87033700    0.79313100    8.22061300
 H                 -8.70075100   -2.90569500    8.58734700
 H                -10.79962900   -1.59958700    8.89935200

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        




