%nprocshared=12
%mem=24GB
#p b3lyp/genecp scrf=(smd,solvent=dichloromethane) nosymm pop=full
empiricaldispersion=gd3 gfinput gfprint scf=(maxcyc=400,xqc)

TTMCuNTs-Cl-t

0 3
 C                  0.77291838   -0.60228588    0.15932999
 C                  1.33957338   -1.52712388   -0.89650901
 C                  1.19592038   -1.10094588    1.52997599
 C                  1.35997738    0.77727812   -0.07083901
 C                  1.98100638    1.27643912   -1.19896501
 H                  2.21144238    0.85226212   -2.16104901
 C                  0.75589838   -2.06467288   -2.01815001
 H                 -0.24712862   -2.01913788   -2.40944001
 C                  0.46508338   -1.45012488    2.64085599
 H                 -0.59264062   -1.46113188    2.84915199
 N                  1.39726138   -1.82238688    3.55548999
 N                  2.36539138    2.51943212   -0.84500901
 N                  1.76725838   -2.72192388   -2.64249401
 N                  1.39739438    1.73597512    0.90099499
 N                  2.00612038    2.79232012    0.43004999
 N                  2.91637638   -2.60579688   -1.97661701
 N                  2.65475738   -1.87994188   -0.91545301
 N                  2.50917038   -1.29256888    1.83333599
 N                  2.63346838   -1.73569688    3.06201099
 Cu                 4.06405738   -1.13392588    0.44057299
 O                 -0.64091762   -0.68796588    0.01472899
 C                 -1.40961762    0.40740712    0.52169399
 H                 -1.28404462    1.30590712   -0.09346301
 H                 -2.45054762    0.07822412    0.47401699
 H                 -1.15200762    0.65097112    1.55856999
 C                  1.76084038   -3.31233188   -3.99028301
 H                  2.64349738   -3.95390188   -4.03816001
 H                  0.86663838   -3.93267188   -4.07681901
 C                  3.18898738    3.46606812   -1.60814601
 H                  3.12280638    4.41278312   -1.06609001
 H                  4.22035638    3.10873112   -1.57361501
 C                  1.17836338   -2.36567388    4.90462699
 H                  2.11513038   -2.20648788    5.44347999
 H                  0.39949138   -1.76201788    5.37474899
 C                  1.79003638   -2.21810488   -5.03857101
 C                  2.86802738   -1.32144888   -5.07378801
 C                  0.73408838   -2.06897388   -5.94312001
 C                  2.87788338   -0.27914488   -5.99999501
 H                  3.69334638   -1.43062088   -4.37487201
 C                  0.75136938   -1.02821888   -6.87758401
 H                 -0.10345462   -2.76218788   -5.91474101
 C                  1.81993138   -0.12955788   -6.90368901
 H                  3.71093438    0.41728212   -6.01159701
 H                 -0.07248662   -0.91781688   -7.57775901
 H                  1.82830238    0.68627112   -7.62170401
 C                  0.79391138   -3.82968488    4.86071599
 C                 -0.47026562   -4.24348988    5.29284199
 C                  1.70481938   -4.78075388    4.37917899
 C                 -0.82259662   -5.59585688    5.24929799
 H                 -1.17888162   -3.50774488    5.66589399
 C                  1.35145638   -6.12925488    4.33040699
 H                  2.68811138   -4.46070288    4.04263999
 C                  0.08675038   -6.53961388    4.76719599
 H                 -1.80607662   -5.90871388    5.58968699
 H                  2.06326338   -6.86051388    3.95693699
 H                 -0.18606462   -7.59096688    4.73185499
 C                  2.71411138    3.60275212   -3.03716801
 C                  1.46429038    4.17520912   -3.31444301
 C                  3.51352338    3.15229212   -4.09347201
 C                  1.02234038    4.29924312   -4.63170601
 H                  0.83961138    4.51985612   -2.49338401
 C                  3.07556638    3.28726312   -5.41451901
 H                  4.46670238    2.67964612   -3.87643901
 C                  1.83057338    3.85854012   -5.68591301
 H                  0.05230838    4.74414912   -4.83762801
 H                  3.70569238    2.94092212   -6.22915201
 H                  1.48887338    3.95854612   -6.71281301
 N                  5.55308538   -1.35239488   -0.80775301
 S                  5.68718338   -0.38431788   -2.13921201
 O                  5.77634438   -1.27160088   -3.32554301
 O                  4.69110938    0.71394312   -2.21606201
 C                  7.27791638    0.37550312   -1.85920501
 C                  8.42668038   -0.21333588   -2.39183101
 C                  7.34803938    1.55011012   -1.10123001
 C                  9.66136938    0.39612212   -2.17202601
 H                  8.34987538   -1.12310988   -2.97821801
 C                  8.58961738    2.14044212   -0.88929001
 H                  6.44669838    1.97944412   -0.67852001
 C                  9.76284038    1.57672012   -1.42090001
 H                 10.55937338   -0.05117988   -2.59022401
 H                  8.65450038    3.05289512   -0.30176001
 C                 11.09604638    2.24296612   -1.18939601
 H                 11.15575338    3.19574412   -1.73185001
 H                 11.24460538    2.46943212   -0.12679001
 H                 11.92595138    1.61326112   -1.52511301
 Cl                 5.34402638    0.32117912    1.76209099

-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
****
-N -C -H -O -Cl -S 0
6-311++g**
****

-Cu 0
U-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

