%nprocshared=12
%mem=20GB
#p b3lyp scf=xqc nosymm genecp EmpiricalDispersion=GD3 scrf=(smd,solvent=acetonitrile) integral(ultrafine)

int3I

0 3
 C	 2.282562000	 2.253180000	 0.784582000
 C	 2.914367000	 3.440435000	 0.412561000
 C	 2.206637000	 4.374569000	-0.343296000
 C	 0.883060000	 4.102023000	-0.690309000
 C	 0.320371000	 2.899256000	-0.270294000
 N	 1.015029000	 1.995194000	 0.445348000
 H	 2.674922000	 5.302847000	-0.654992000
 H	 2.788148000	 1.479310000	 1.348093000
 H	 3.942590000	 3.616047000	 0.709670000
 H	 0.285337000	 4.797836000	-1.267359000
 C	-1.111427000	 2.579084000	-0.564816000
 O	-1.821427000	 3.356349000	-1.192287000
 N	-1.542870000	 1.389846000	 0.043070000
 C	-2.834594000	 0.981578000	-0.058681000
 C	-3.362939000	 0.233073000	 1.044431000
 C	-3.672460000	 1.212600000	-1.199278000
 C	-4.656622000	-0.244921000	 1.012290000
 H	-2.738563000	 0.117182000	 1.925944000
 C	-4.953622000	 0.695236000	-1.223003000
 H	-3.273373000	 1.734710000	-2.057323000
 C	-5.457558000	-0.027169000	-0.125351000
 H	-5.057869000	-0.783154000	 1.865125000
 H	-5.572667000	 0.837383000	-2.103374000
 H	-6.468583000	-0.421473000	-0.157614000
 Cu	 0.088486000	 0.196662000	 0.699596000
 C	 3.784657000	-1.520820000	-0.321781000
 C	 2.401318000	-0.833613000	-0.364928000
 C	 3.625845000	-2.907783000	 0.332554000
 H	 2.924411000	-3.533493000	-0.234031000
 H	 4.592268000	-3.426553000	 0.361096000
 H	 3.252210000	-2.819631000	 1.357254000
 C	 4.733554000	-0.649129000	 0.525761000
 H	 5.729612000	-1.106856000	 0.570879000
 H	 4.842805000	 0.352930000	 0.092273000
 H	 4.358651000	-0.540292000	 1.548385000
 C	 4.342147000	-1.673562000	-1.743067000
 H	 3.679478000	-2.286205000	-2.363869000
 H	 4.452326000	-0.700538000	-2.232987000
 H	 5.326461000	-2.156833000	-1.710641000
 O	 1.829792000	-0.705559000	 0.796435000
 O	 1.902088000	-0.444818000	-1.432178000
 C	-1.685450000	-3.351781000	-1.033256000
 C	-1.083135000	-3.988576000	 1.147028000
 C	-0.320505000	-2.686215000	 1.369059000
 C	-0.951209000	-2.020463000	-0.900087000
 H	-0.371944000	-2.368144000	 2.413807000
 H	 0.727234000	-2.800079000	 1.091103000
 H	-2.121412000	-3.886079000	 1.506674000
 H	-0.604936000	-4.803867000	 1.698283000
 H	-1.648121000	-3.702471000	-2.069061000
 H	-2.743426000	-3.224299000	-0.745610000
 H	 0.074792000	-2.099439000	-1.263528000
 H	-1.460295000	-1.236587000	-1.468534000
 N	-0.886236000	-1.598199000	 0.526781000
 O	-1.076837000	-4.360091000	-0.230466000
 H	-1.848549000	-1.450705000	 0.840427000
 I	-0.364362000	 0.634275000	 3.957722000

-Cu -C -O -H -N 0
cc-pVTZ
****
I     0
S    11   1.00
5.546500D+03           1.560000D-04
8.382140D+02           9.860000D-04
1.821870D+02           2.792000D-03
3.121230D+01          -4.325100D-02
1.953140D+01           2.341340D-01
8.240990D+00          -7.509430D-01
2.194550D+00           8.829680D-01
1.109110D+00           4.620610D-01
3.746410D-01           2.228600D-02
1.770800D-01          -4.353000D-03
8.106100D-02           1.102000D-03
S    1   1.00
3.746410D-01           1.000000D+00
S    1   1.00
1.770800D-01           1.000000D+00
S    11   1.00
5.546500D+03          -7.300000D-05
8.382140D+02          -5.080000D-04
1.821870D+02          -1.158000D-03
3.121230D+01           1.219300D-02
1.953140D+01          -8.785400D-02
8.240990D+00           3.382000D-01
2.194550D+00          -5.765500D-01
1.109110D+00          -4.092980D-01
3.746410D-01           5.674590D-01
1.770800D-01           6.124890D-01
8.106100D-02           1.432310D-01
S    1   1.00
1.001000D-01           1.000000D+00
P    9   1.00
1.889880D+02           5.850000D-04
2.128680D+01           3.692300D-02
1.003960D+01          -2.353240D-01
3.451800D+00           3.414830D-01
1.974560D+00           5.347880D-01
1.024200D+00           2.651410D-01
4.494370D-01           2.578700D-02
1.866480D-01           5.220000D-04
7.348100D-02           6.060000D-04
P    1   1.00
5.981000D-01           1.000000D+00
P    9   1.00
1.889880D+02          -2.560000D-04
2.128680D+01          -1.168200D-02
1.003960D+01           8.319200D-02
3.451800D+00          -1.569700D-01
1.974560D+00          -2.245180D-01
1.024200D+00          -1.144510D-01
4.494370D-01           3.753560D-01
1.866480D-01           5.751360D-01
7.348100D-02           2.459170D-01
P    1   1.00
9.618000D-02           1.000000D+00
D    9   1.00
1.326620D+02           5.720000D-04
3.760540D+01           4.402000D-03
1.038910D+01          -4.092200D-02
6.490170D+00           9.966100D-02
3.454510D+00           3.226630D-01
1.844130D+00           4.003430D-01
9.624780D-01           2.683060D-01
4.728530D-01           8.484700D-02
1.932000D-01           7.632000D-03
D    1   1.00
4.728530D-01           1.000000D+00
D    1   1.00
1.932000D-01           1.000000D+00
F    1   1.00
4.064000D-01           1.000000D+00
****

I     0
I-ECP     4     28
g potential
1
2      1.00000000             0.00000000
s-g potential
3
2     40.03337600            49.98964900
2     17.30057600           281.00655600
2      8.85172000            61.41673900
p-g potential
4
2     15.72014100            67.41623900
2     15.20822200           134.80769600
2      8.29418600            14.56654800
2      7.75394900            28.96842200
d-g potential
4
2     13.81775100            35.53875600
2     13.58780500            53.33975900
2      6.94763000             9.71646600
2      6.96009900            14.97750000
f-g potential
4
2     18.52295000           -20.17661800
2     18.25103500           -26.08807700
2      7.55790100            -0.22043400
2      7.59740400            -0.22164600

