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

MECP-I5-+1-SP

1 1
 C                 -1.04735886    0.15482696    0.00000000
 C                 -0.84796786   -0.73513404   -1.21510300
 C                  0.09352314   -0.10234104    0.97740700
 C                 -1.01831986    1.58282896   -0.54098900
 C                 -2.00450886    2.53416896   -0.68803900
 H                 -3.03267686    2.58429096   -0.36982100
 C                 -1.66236986   -1.67669204   -1.79395200
 H                 -2.63188386   -2.06650804   -1.52951100
 C                  0.15037814   -0.93613804    2.07586600
 H                 -0.58733986   -1.54562404    2.57308500
 N                  1.43786514   -0.85236704    2.49276600
 N                 -1.41495986    3.53200696   -1.39463000
 N                 -0.98113786   -2.07088304   -2.90198300
 N                  0.08734814    2.05964296   -1.18034400
 N                 -0.15072586    3.24137996   -1.69718400
 N                  0.17913414   -1.42188904   -3.02500400
 N                  0.25997014   -0.61348204   -1.99896300
 N                  1.33685114    0.41318096    0.78190400
 N                  2.14940414   -0.03503504    1.70451100
 Cu                 1.71128914    0.85504596   -1.57106400
 O                 -2.29477486   -0.20953304    0.53965100
 C                 -2.74916086    0.49879296    1.70605200
 H                 -3.49588486    1.24876296    1.42588200
 H                 -3.21655386   -0.23875904    2.36386400
 H                 -1.92935786    0.98592396    2.24253900
 C                 -1.45859286   -2.92230204   -3.99434800
 H                 -0.57257186   -3.17644404   -4.58265900
 H                 -1.85631886   -3.84041804   -3.55615100
 C                 -2.04319586    4.73704296   -1.96741700
 H                 -2.91729286    4.95192896   -1.34953600
 H                 -1.32587886    5.55217196   -1.85796700
 C                  2.08375514   -1.53426304    3.62130000
 H                  2.40848114   -0.77159204    4.33404200
 H                  1.30024814   -2.12820004    4.10064100
 C                 -2.50757586   -2.21559304   -4.83554800
 C                 -2.43594586   -0.83682604   -5.07494300
 C                 -3.55047686   -2.95723704   -5.40173300
 C                 -3.39591286   -0.21012004   -5.87202500
 H                 -1.63017086   -0.24900304   -4.64611500
 C                 -4.50690986   -2.33093504   -6.20522200
 H                 -3.61493586   -4.02628904   -5.21292600
 C                 -4.43357386   -0.95522304   -6.43966700
 H                 -3.32971286    0.86048696   -6.04566800
 H                 -5.31253586   -2.91696504   -6.63929900
 H                 -5.18213786   -0.46669404   -7.05774000
 C                  3.25070714   -2.40370404    3.19172900
 C                  4.34801714   -2.54415304    4.04986400
 C                  3.24212114   -3.08992204    1.97182300
 C                  5.41916314   -3.36969004    3.69856300
 H                  4.36676414   -2.00450904    4.99397800
 C                  4.31802014   -3.90487304    1.61615400
 H                  2.42098714   -2.95854604    1.27572100
 C                  5.40688014   -4.05176504    2.47914800
 H                  6.26612514   -3.46911504    4.37224200
 H                  4.30899414   -4.41120704    0.65524800
 H                  6.24658414   -4.68099104    2.19711000
 C                 -2.41623186    4.51251996   -3.41741900
 C                 -3.56422086    3.77850996   -3.74331900
 C                 -1.59906186    5.00454496   -4.44202300
 C                 -3.89431386    3.54282196   -5.07913000
 H                 -4.20144886    3.39373096   -2.95051800
 C                 -1.93263386    4.77557696   -5.77958500
 H                 -0.70702186    5.57303896   -4.19173800
 C                 -3.07869086    4.04220496   -6.09989600
 H                 -4.78947586    2.97755496   -5.32276200
 H                 -1.29740386    5.16812696   -6.56864600
 H                 -3.33930486    3.86616396   -7.13988200
 N                  3.52226614    0.37284096   -1.92336100
 S                  4.01572814   -1.22025104   -1.72610200
 O                  2.94315314   -1.87924104   -0.96052900
 O                  4.42769814   -1.81216404   -3.01720000
 C                  5.46530014   -1.10429004   -0.68942400
 C                  5.31994514   -0.62799404    0.61918800
 C                  6.69712514   -1.54839904   -1.16831700
 C                  6.43206314   -0.61100704    1.45287100
 H                  4.35110714   -0.30506704    0.98412100
 C                  7.79951214   -1.52853004   -0.31180600
 H                  6.78627514   -1.91388904   -2.18576600
 C                  7.68431714   -1.07026404    1.00706400
 H                  6.32600514   -0.25880504    2.47516700
 H                  8.76040914   -1.88541504   -0.67209700
 C                  8.86310314   -1.08966304    1.94699100
 H                  8.68949414   -1.79868604    2.76710600
 H                  9.78352414   -1.38537704    1.43377900
 H                  9.02416014   -0.10580004    2.40391500
 C                  3.17917614    2.02044096   -3.69613300
 C                  4.19081514    1.15184996   -3.00356700
 H                  4.69382414    0.48334796   -3.70999900
 H                  3.09978214    3.06106796   -3.39278900
 C                  2.24481714    1.51273796   -4.63632500
 C                  2.29681314    0.16653996   -5.11122800
 C                  1.19637014    2.34544296   -5.13573100
 C                  1.38676314   -0.29174404   -6.05423000
 H                  3.04724014   -0.51387504   -4.72323900
 C                  0.28268114    1.86643696   -6.06196700
 H                  1.11559114    3.36518996   -4.76799400
 C                  0.37859614    0.54979196   -6.54287100
 H                  1.45082214   -1.31894304   -6.40358500
 H                 -0.51585586    2.51433696   -6.41139000
 H                 -0.33482986    0.18288296   -7.27439800
 H                  4.95709014    1.77685296   -2.52914300

-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

