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

mol_34_tsguess_SP

1 1
 C	-1.753581000	 4.563335000	-1.098481000
 H	-2.564867000	 4.358289000	-1.799103000
 N	-1.906197000	 3.656067000	 0.079278000
 O	-1.620413000	 5.697731000	 0.959149000
 Cu	-2.103047000	 1.623970000	-0.124808000
 C	-1.909585000	 5.948409000	-0.450498000
 H	-2.937898000	 6.315580000	-0.514481000
 H	-1.222833000	 6.714622000	-0.808516000
 N	-1.871602000	 1.501103000	 1.936217000
 O	-1.304132000	 2.048026000	 4.036258000
 C	-1.741489000	 4.364612000	 1.136291000
 C	-1.625561000	 3.932153000	 2.584979000
 C	-1.611287000	 2.428076000	 2.778993000
 C	-1.371543000	 0.590881000	 4.070023000
 H	-0.393627000	 0.220631000	 4.384458000
 H	-2.125947000	 0.309595000	 4.807694000
 C	-1.742496000	 0.189262000	 2.616983000
 H	-0.925923000	-0.349136000	 2.130226000
 C	-2.100130000	 0.251669000	-1.395131000
 C	-1.807868000	-0.711945000	-2.125528000
 C	-1.310903000	-1.842598000	-2.757681000
 C	-2.030994000	-3.128529000	-2.655238000
 C	-0.303866000	-1.633620000	-3.895585000
 O	 0.452273000	-0.452283000	-3.790410000
 H	 0.347285000	-2.512890000	-3.985871000
 H	-0.890418000	-1.570924000	-4.822262000
 C	-1.654833000	-4.249963000	-3.422583000
 C	-3.358801000	-5.590614000	-2.348465000
 C	-2.314973000	-5.467230000	-3.268799000
 C	-3.085554000	-3.267964000	-1.729134000
 C	-3.742777000	-4.485027000	-1.581684000
 H	-3.373004000	-2.415986000	-1.121688000
 H	-0.844598000	-4.184388000	-4.139240000
 H	-2.010161000	-6.321303000	-3.866625000
 H	-3.870021000	-6.541759000	-2.228289000
 H	-4.557566000	-4.572413000	-0.868892000
 C	-0.417787000	 4.250701000	-1.757220000
 C	-0.354871000	 3.203367000	-2.686784000
 C	 0.769500000	 4.894614000	-1.381873000
 C	 0.864934000	 2.808284000	-3.239870000
 H	-1.264732000	 2.676535000	-2.958854000
 C	 1.989474000	 4.516957000	-1.950291000
 H	 0.755644000	 5.690252000	-0.641817000
 C	 2.040674000	 3.473284000	-2.879185000
 H	 0.888456000	 1.975391000	-3.935892000
 H	 2.899754000	 5.035790000	-1.662053000
 H	 2.991005000	 3.180002000	-3.317676000
 C	-3.012122000	-0.624654000	 2.477957000
 C	-2.983188000	-1.863984000	 1.829698000
 C	-4.228469000	-0.138620000	 2.977803000
 C	-4.152957000	-2.618816000	 1.702172000
 H	-2.046868000	-2.224505000	 1.413040000
 C	-5.398290000	-0.886493000	 2.840406000
 H	-4.261014000	 0.829608000	 3.472734000
 C	-5.361666000	-2.132636000	 2.204888000
 H	-4.116529000	-3.583854000	 1.205373000
 H	-6.336505000	-0.500573000	 3.230327000
 H	-6.271628000	-2.717901000	 2.101836000
 H	 1.055044000	-0.585516000	-3.029318000
 C	-2.839837000	 4.499269000	 3.369433000
 H	-3.778029000	 4.088269000	 2.981849000
 H	-2.865588000	 5.588001000	 3.276075000
 H	-2.749934000	 4.237223000	 4.427073000
 C	-0.303657000	 4.519129000	 3.150515000
 H	 0.561914000	 4.132148000	 2.602013000
 H	-0.199763000	 4.249345000	 4.203221000
 H	-0.313976000	 5.607573000	 3.065174000
 S	 0.471741000	-2.275353000	-1.031724000
 O	 1.743303000	-1.574414000	-1.557207000
 O	 0.075219000	-1.846409000	 0.357035000
 C	 0.919532000	-4.022077000	-0.928218000
 C	 1.928538000	-4.527497000	-1.752330000
 C	 0.130211000	-4.864269000	-0.139373000
 C	 2.169116000	-5.903205000	-1.760341000
 H	 2.517323000	-3.851663000	-2.364100000
 C	 0.375037000	-6.237364000	-0.162047000
 H	-0.658733000	-4.450936000	 0.480930000
 C	 1.392298000	-6.755848000	-0.970406000
 H	 2.959844000	-6.308364000	-2.385727000
 H	-0.228012000	-6.902304000	 0.449862000
 H	 1.577790000	-7.826230000	-0.986385000
 H	 2.517651000	-0.588025000	-0.397600000
 N	 3.112073000	-0.019474000	 0.250578000
 C	 4.518571000	-0.136023000	-0.349273000
 C	 2.514765000	 1.396159000	 0.159015000
 C	 2.944048000	-0.721225000	 1.582548000
 C	 4.509255000	 0.373829000	-1.793994000
 C	 5.006587000	-1.586726000	-0.297747000
 C	 3.429565000	 2.495843000	 0.693048000
 C	 1.128407000	 1.445065000	 0.792569000
 C	 3.772486000	-0.173126000	 2.733537000
 H	 5.167219000	 0.489405000	 0.266520000
 H	 2.380373000	 1.544904000	-0.913692000
 H	 1.878521000	-0.699255000	 1.804623000
 H	 3.188620000	-1.766465000	 1.395473000
 H	 4.286722000	 1.440293000	-1.873053000
 H	 5.502762000	 0.214951000	-2.224131000
 H	 3.784561000	-0.182257000	-2.399165000
 H	 5.201490000	-1.931945000	 0.720678000
 H	 4.285423000	-2.260826000	-0.772890000
 H	 5.948496000	-1.652781000	-0.850923000
 H	 4.387222000	 2.547883000	 0.168143000
 H	 2.920694000	 3.451040000	 0.531380000
 H	 3.622186000	 2.396660000	 1.763271000
 H	 0.496534000	 0.618775000	 0.455720000
 H	 1.169318000	 1.439221000	 1.886953000
 H	 0.647311000	 2.373850000	 0.476028000
 H	 3.684844000	-0.869686000	 3.574531000
 H	 4.834273000	-0.090053000	 2.481752000
 H	 3.416764000	 0.802294000	 3.073817000

-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


