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

TTMCuNTs+ s

1 1
 C                  0.23332986    1.20052794   -0.07258236
 C                  0.81309286    0.37498294   -1.20205936
 C                  1.10865486    1.05051694    1.15957264
 C                  0.27204386    2.64679394   -0.53610136
 C                  0.21699986    3.14108094   -1.82491836
 H                  0.11412086    2.66935394   -2.78981936
 C                  0.20607086   -0.38169106   -2.17426736
 H                 -0.81793414   -0.67907806   -2.33272536
 C                  0.81915486    0.66452594    2.44683564
 H                 -0.09770914    0.36894594    2.93094164
 N                  2.00873786    0.72654794    3.10036864
 N                  0.38751786    4.47197994   -1.67864336
 N                  1.21306686   -0.70678206   -3.02821036
 N                  0.46571386    3.69320194    0.31788964
 N                  0.54216486    4.79803194   -0.37612736
 N                  2.37755086   -0.19511206   -2.63945136
 N                  2.13166086    0.45870294   -1.52916836
 N                  2.44513886    1.30611694    1.12583664
 N                  2.99657086    1.10531094    2.29891764
 Cu                 3.49271786    1.54571094   -0.51730936
 O                 -1.06189214    0.68012594    0.17566564
 C                 -1.99364814    1.57483094    0.79876364
 H                 -2.31479414    2.36133894    0.10628664
 H                 -2.85286714    0.95722194    1.06956964
 H                 -1.58065014    2.04006794    1.70133464
 C                  1.09813186   -1.34909506   -4.34848036
 H                  2.12267986   -1.56813806   -4.65825536
 H                  0.55992386   -2.28971606   -4.21711136
 C                  0.55127186    5.48120494   -2.73086836
 H                 -0.40587414    5.61093194   -3.24296536
 H                  0.78887086    6.41074294   -2.20614236
 C                  2.31097386    0.30493694    4.48330664
 H                  3.12539086    0.94729594    4.82408264
 H                  1.41963386    0.51844194    5.07566764
 C                  0.38794786   -0.42563606   -5.31754336
 C                  0.89336586    0.86063294   -5.56170236
 C                 -0.78878914   -0.83655506   -5.95114236
 C                  0.22371386    1.72289294   -6.42997036
 H                  1.80612086    1.18887494   -5.06908636
 C                 -1.45368514    0.02530594   -6.82910336
 H                 -1.18672314   -1.82970606   -5.75801036
 C                 -0.95092914    1.30590194   -7.06634036
 H                  0.62047186    2.71780694   -6.60810736
 H                 -2.36600814   -0.30326406   -7.31930836
 H                 -1.47038514    1.97857894   -7.74352236
 C                  2.68362086   -1.16090106    4.53124364
 C                  1.76313386   -2.11153506    4.98615764
 C                  3.94628586   -1.57796906    4.08692764
 C                  2.10090086   -3.46759206    5.00103864
 H                  0.78397986   -1.78943306    5.33265464
 C                  4.28164686   -2.93235906    4.09758564
 H                  4.66285386   -0.83991306    3.73472664
 C                  3.35894686   -3.87944406    4.55493864
 H                  1.38256786   -4.19904806    5.36107864
 H                  5.26353586   -3.24855606    3.75579664
 H                  3.62225186   -4.93365506    4.56663964
 C                  1.64268186    5.08561794   -3.70590936
 C                  1.41485086    5.16427794   -5.08365036
 C                  2.88717386    4.63601094   -3.23952136
 C                  2.41895486    4.80283894   -5.98783936
 H                  0.45029286    5.50619294   -5.45102836
 C                  3.88519886    4.26432894   -4.14074836
 H                  3.07676986    4.57683394   -2.17007836
 C                  3.65238486    4.34629994   -5.51806336
 H                  2.23137086    4.87002194   -7.05611736
 H                  4.84040986    3.91600094   -3.76308236
 H                  4.43016586    4.05701894   -6.21951236
 N                  4.83546786    2.62544394    0.26309164
 S                  5.76594586    2.60988994   -1.02763736
 O                  4.73698786    1.82125294   -1.92646536
 O                  6.22602186    3.87852294   -1.60282336
 C                  7.16768386    1.53706594   -0.85027136
 C                  7.05501986    0.41135194   -0.02212636
 C                  8.34180786    1.80952494   -1.55772936
 C                  8.13750686   -0.45369206    0.08118164
 H                  6.14272486    0.23185394    0.53909964
 C                  9.41451386    0.92891394   -1.43715536
 H                  8.41372386    2.69211794   -2.18393036
 C                  9.33109086   -0.21099706   -0.62326836
 H                  8.06461186   -1.32671606    0.72431364
 H                 10.33264986    1.13248194   -1.98105636
 C                 10.48867986   -1.16783806   -0.50604236
 H                 10.25479786   -2.11924506   -1.00165236
 H                 11.39451086   -0.76232306   -0.96650136
 H                 10.70601386   -1.39799306    0.54355264

-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

