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

MECP-2-+-3

1 3
 C                 -1.71846431   -0.53930529    0.00000000
 C                 -1.27704204   -1.38489407   -1.17682063
 C                 -0.65384570   -0.58780488    1.08316813
 C                 -1.83049657    0.88461793   -0.51499536
 C                 -1.97610094    1.31707458   -1.81708245
 H                 -2.08058366    0.79848844   -2.75782527
 C                 -2.00469509   -2.18390467   -2.02546145
 H                 -3.03400229   -2.50330489   -2.02115125
 C                 -0.70524020   -0.96856466    2.40399738
 H                 -1.50898189   -1.32112368    3.03078447
 N                  0.56612209   -0.80712484    2.85698224
 N                 -1.88834906    2.66172572   -1.73582905
 N                 -1.12726246   -2.52749498   -3.00450174
 N                 -1.66912981    1.97878976    0.28572672
 N                 -1.69409801    3.05397024   -0.45630818
 N                  0.07162454   -1.98805354   -2.80726677
 N                 -0.02178303   -1.29347245   -1.69687339
 N                  0.63792512   -0.23470999    0.83217978
 N                  1.38129061   -0.37454092    1.90492332
 Cu                 1.49078063   -0.19846758   -0.95667800
 O                 -2.92746162   -1.11669375    0.46412051
 C                 -3.79014865   -0.25586620    1.22058558
 H                 -4.26426989    0.49719235    0.58061391
 H                 -4.55698288   -0.90987606    1.64164707
 H                 -3.25617770    0.25145141    2.03142495
 C                 -1.42236584   -3.20905139   -4.27812191
 H                 -0.46196172   -3.56218830   -4.65921142
 H                 -2.05253961   -4.07060602   -4.04953252
 C                 -1.65126842    3.59015860   -2.85206892
 H                 -2.49179541    3.52182541   -3.54647722
 H                 -1.63285490    4.59052446   -2.41389858
 C                  1.13223370   -1.19518945    4.16401822
 H                  1.91613482   -0.46762637    4.38255844
 H                  0.33323644   -1.08366898    4.89823201
 C                 -2.10405455   -2.25001357   -5.23346053
 C                 -1.41020850   -1.13030626   -5.71624057
 C                 -3.43612621   -2.45094217   -5.60882791
 C                 -2.04531612   -0.22548478   -6.56764598
 H                 -0.37661140   -0.96693187   -5.42138136
 C                 -4.07009499   -1.54689107   -6.46674582
 H                 -3.97751457   -3.31514594   -5.23160301
 C                 -3.37686665   -0.43313791   -6.94541590
 H                 -1.50003267    0.63676829   -6.94206026
 H                 -5.10413267   -1.71278610   -6.75609624
 H                 -3.86971082    0.27058333   -7.61079048
 C                  1.66680788   -2.61119490    4.12118209
 C                  0.97666710   -3.64524079    4.76305529
 C                  2.84742921   -2.89894048    3.42008176
 C                  1.46072712   -4.95528001    4.71071203
 H                  0.06368428   -3.42403567    5.31040485
 C                  3.32761131   -4.20785533    3.36505787
 H                  3.38790001   -2.10006405    2.91919902
 C                  2.63514307   -5.23843592    4.01010297
 H                  0.92124237   -5.75065768    5.21730039
 H                  4.24509371   -4.42172588    2.82437744
 H                  3.01137784   -6.25693054    3.96777624
 C                 -0.33999216    3.21983179   -3.51620240
 C                 -0.31736333    2.65889170   -4.79703434
 C                  0.85460255    3.32896624   -2.78868728
 C                  0.88775624    2.21103430   -5.34884932
 H                 -1.24390573    2.55725488   -5.35654723
 C                  2.05575390    2.88070361   -3.33715462
 H                  0.83532826    3.74604152   -1.78444389
 C                  2.07319948    2.31523300   -4.61775897
 H                  0.89704649    1.77630720   -6.34506085
 H                  2.97469491    2.95590687   -2.76572311
 H                  3.00843727    1.95501808   -5.03663770
 N                  2.96020702    0.85950648   -0.40929311
 S                  3.95371943    0.25897349   -1.50376353
 O                  2.83929024   -0.49531386   -2.30784813
 O                  4.79470794    1.19894526   -2.25083411
 C                  4.99017114   -1.02609225   -0.83563844
 C                  4.40497680   -2.24301756   -0.46139445
 C                  6.32907184   -0.74639808   -0.55587215
 C                  5.18477740   -3.18847092    0.19373581
 H                  3.36505157   -2.45143256   -0.69397869
 C                  7.08876227   -1.70542850    0.11489816
 H                  6.76920227    0.19938411   -0.85380575
 C                  6.53200206   -2.93040327    0.50644085
 H                  4.74358076   -4.14087329    0.47378152
 H                  8.13014543   -1.49453970    0.34015519
 C                  7.34557099   -3.94439486    1.26824633
 H                  7.20445998   -4.95416921    0.86663814
 H                  8.41321434   -3.70704026    1.23831453
 H                  7.03884889   -3.96952853    2.32247737

-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

