%nprocshared=24
%mem=120GB
#p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

NuAtt_S_premin_v2_SP

1 1
 C	 0.088113000	-0.723430000	 0.878190000
 C	-0.212840000	-1.415894000	 1.882374000
 C	-0.376862000	-2.232366000	 2.956423000
 C	-1.649532000	-2.875104000	 3.253714000
 C	 0.845351000	-2.501260000	 3.829605000
 O	 1.930534000	-1.648855000	 3.636789000
 H	 1.108061000	-3.564963000	 3.678603000
 H	 0.537020000	-2.404801000	 4.878053000
 C	-1.772728000	-3.816470000	 4.302330000
 C	-4.117787000	-4.107154000	 3.787838000
 C	-2.995299000	-4.427035000	 4.559579000
 C	-2.794106000	-2.567611000	 2.480753000
 C	-4.013683000	-3.174516000	 2.748362000
 H	-2.708072000	-1.844563000	 1.675356000
 H	-0.914852000	-4.082325000	 4.909876000
 H	-3.075898000	-5.153119000	 5.363083000
 H	-5.071449000	-4.584498000	 3.995301000
 H	-4.885157000	-2.924979000	 2.150325000
 H	 2.377902000	-1.844195000	 2.771215000
 S	 2.620795000	-2.420225000	 0.083625000
 O	 3.369394000	-2.124267000	 1.393701000
 C	 3.724035000	-3.615583000	-0.739867000
 C	 4.803959000	-4.177639000	-0.059651000
 C	 3.437383000	-3.976774000	-2.059068000
 C	 5.633636000	-5.085355000	-0.724515000
 H	 4.995278000	-3.882655000	 0.967540000
 C	 4.265201000	-4.888538000	-2.716142000
 H	 2.586197000	-3.539878000	-2.571020000
 C	 5.368366000	-5.437103000	-2.051662000
 H	 6.486478000	-5.517678000	-0.207605000
 H	 4.053312000	-5.165599000	-3.745566000
 H	 6.014506000	-6.144433000	-2.564767000
 O	 2.736232000	-1.204757000	-0.911309000
 H	 4.255203000	-0.856269000	-1.588932000
 N	 5.160958000	-0.464283000	-1.978318000
 C	 5.422413000	 0.725617000	-1.039846000
 C	 4.837699000	-0.044830000	-3.414415000
 C	 6.157769000	-1.600185000	-1.888210000
 H	 4.444148000	 1.204753000	-0.995025000
 C	 5.768906000	 0.238452000	 0.366580000
 C	 6.435277000	 1.741916000	-1.563423000
 H	 5.733768000	 0.447778000	-3.796725000
 C	 4.519188000	-1.263524000	-4.282310000
 C	 3.659450000	 0.932686000	-3.420846000
 H	 5.681749000	-2.448262000	-2.375902000
 H	 6.232622000	-1.860968000	-0.834677000
 C	 7.533508000	-1.340673000	-2.483293000
 H	 5.061689000	-0.518585000	 0.722781000
 H	 5.715903000	 1.095787000	 1.046663000
 H	 6.788382000	-0.156769000	 0.425008000
 H	 6.159898000	 2.159378000	-2.535261000
 H	 7.444033000	 1.329831000	-1.634433000
 H	 6.469790000	 2.573254000	-0.850836000
 H	 5.375090000	-1.928371000	-4.419896000
 H	 4.221954000	-0.906522000	-5.273215000
 H	 3.686828000	-1.835067000	-3.865143000
 H	 3.900014000	 1.888158000	-2.950212000
 H	 2.787382000	 0.504066000	-2.918809000
 H	 3.392169000	 1.141562000	-4.461251000
 H	 8.086787000	-2.286029000	-2.460659000
 H	 8.106894000	-0.608841000	-1.909969000
 H	 7.486139000	-1.010804000	-3.525609000
 C	-0.804642000	-0.069081000	-3.119293000
 H	-1.596801000	-0.272922000	-2.391337000
 N	 0.194705000	 0.779013000	-2.420071000
 O	-0.780566000	 2.168013000	-3.892723000
 Cu	 0.950503000	 0.215731000	-0.510559000
 C	-1.323655000	 0.862055000	-4.242844000
 H	-0.945923000	 0.598255000	-5.234345000
 H	-2.410736000	 0.945879000	-4.273838000
 N	 1.853961000	 2.061765000	-0.480398000
 O	 2.514418000	 4.134310000	-1.020397000
 C	 0.094323000	 1.969724000	-2.883095000
 C	 0.778387000	 3.247327000	-2.432236000
 C	 1.750296000	 3.052276000	-1.286044000
 C	 3.373432000	 3.764677000	 0.101823000
 H	 3.394180000	 4.600482000	 0.801131000
 H	 4.376878000	 3.589532000	-0.296987000
 C	 2.730078000	 2.477193000	 0.651204000
 H	 3.473787000	 1.697808000	 0.811852000
 C	-0.232709000	-1.388042000	-3.592778000
 C	-0.711442000	-2.590764000	-3.060081000
 C	 0.770875000	-1.429429000	-4.570432000
 C	-0.214605000	-3.816564000	-3.511203000
 H	-1.480201000	-2.567162000	-2.291347000
 C	 1.265336000	-2.651939000	-5.026878000
 H	 1.165449000	-0.501609000	-4.976864000
 C	 0.768089000	-3.849915000	-4.503073000
 H	-0.597692000	-4.742260000	-3.090560000
 H	 2.039237000	-2.671259000	-5.789308000
 H	 1.150577000	-4.802117000	-4.860599000
 C	 1.884834000	 2.604822000	 1.902713000
 C	 1.819049000	 1.520634000	 2.784582000
 C	 1.094717000	 3.736442000	 2.147097000
 C	 0.983479000	 1.564882000	 3.901956000
 H	 2.393892000	 0.622402000	 2.584823000
 C	 0.264178000	 3.785621000	 3.268253000
 H	 1.116222000	 4.579075000	 1.459967000
 C	 0.208235000	 2.699923000	 4.149528000
 H	 0.943265000	 0.703731000	 4.561962000
 H	-0.340292000	 4.669736000	 3.453626000
 H	-0.440356000	 2.740433000	 5.020919000
 C	 1.484544000	 3.903899000	-3.643227000
 H	 2.262741000	 3.253078000	-4.050614000
 H	 0.753666000	 4.105310000	-4.429523000
 H	 1.941996000	 4.848023000	-3.339836000
 C	-0.328495000	 4.202892000	-1.890146000
 H	-0.844885000	 3.753455000	-1.035487000
 H	 0.126174000	 5.144817000	-1.572200000
 H	-1.056924000	 4.410685000	-2.677537000

-C -H -F 0
cc-pvtz
****
-O -N -S 0
aug-cc-pvtz
****
-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
D   1   1.00
0.1010000              1.0000000
****

-CU     0
CU-ECP     2     10
d potential
3
1    511.9951763            -10.0000000
2     93.2801074            -72.5548282
2     23.2206669            -12.7450231
s-d potential
4
0    173.1180854              3.0000000
1    185.2419886             23.8351825
2     73.1517847            473.8930488
2     14.6884157            157.6345823
p-d potential
4
0    100.7191369              5.0000000
1    130.8345665              6.4990936
2     53.8683720            351.4605395
2     14.0989469             85.5016036

