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

NuAtt_S_scan_tsguess_SP

1 1
 C	 2.103242000	 3.628258000	 2.752418000
 H	 3.118695000	 3.221443000	 2.785024000
 N	 1.588470000	 3.418166000	 1.372970000
 O	 1.861158000	 5.640269000	 1.519651000
 Cu	 0.711437000	 1.604695000	 0.788274000
 C	 2.133398000	 5.170538000	 2.876394000
 H	 1.352625000	 5.572239000	 3.527388000
 H	 3.104137000	 5.566031000	 3.177973000
 N	-0.084353000	 2.647777000	-0.818028000
 O	-0.370886000	 4.211927000	-2.400349000
 C	 1.505065000	 4.561481000	 0.798270000
 C	 1.155166000	 4.845526000	-0.652870000
 C	 0.194011000	 3.825713000	-1.241377000
 C	-1.251968000	 3.130202000	-2.829065000
 H	-0.997716000	 2.879128000	-3.859806000
 H	-2.276678000	 3.505322000	-2.785067000
 C	-0.986055000	 1.995429000	-1.809591000
 H	-1.905197000	 1.717582000	-1.287537000
 C	 0.659851000	-0.132193000	 1.492385000
 C	 0.680771000	-1.308394000	 1.903833000
 C	 0.742243000	-2.620766000	 2.307959000
 C	-0.259232000	-3.590271000	 1.868600000
 C	 1.741186000	-2.976125000	 3.406271000
 O	 2.826992000	-2.096549000	 3.519250000
 H	 2.077357000	-4.014009000	 3.286939000
 H	 1.173071000	-2.937394000	 4.347980000
 C	-0.230778000	-4.936451000	 2.298225000
 C	-2.158983000	-5.438502000	 0.926697000
 C	-1.173357000	-5.846911000	 1.830105000
 C	-1.267183000	-3.193397000	 0.958822000
 C	-2.203920000	-4.106771000	 0.494415000
 H	-1.292155000	-2.163574000	 0.619590000
 H	 0.532177000	-5.284122000	 2.984165000
 H	-1.131851000	-6.879686000	 2.162741000
 H	-2.887875000	-6.154644000	 0.557677000
 H	-2.968830000	-3.785760000	-0.206665000
 C	 1.250276000	 2.883067000	 3.756727000
 C	 1.777851000	 1.783437000	 4.440904000
 C	-0.099696000	 3.217027000	 3.936872000
 C	 0.974899000	 1.030360000	 5.301003000
 H	 2.816237000	 1.502001000	 4.284861000
 C	-0.903338000	 2.467883000	 4.796742000
 H	-0.527025000	 4.056819000	 3.393370000
 C	-0.366983000	 1.371494000	 5.480993000
 H	 1.397019000	 0.173170000	 5.818321000
 H	-1.947967000	 2.736173000	 4.931093000
 H	-0.994408000	 0.786333000	 6.148049000
 C	-0.324306000	 0.741312000	-2.346669000
 C	-0.703098000	-0.508478000	-1.840995000
 C	 0.733430000	 0.811526000	-3.262514000
 C	-0.030365000	-1.667826000	-2.229104000
 H	-1.514112000	-0.566321000	-1.119495000
 C	 1.395114000	-0.349932000	-3.667243000
 H	 1.056106000	 1.774363000	-3.652344000
 C	 1.022536000	-1.590514000	-3.142916000
 H	-0.313964000	-2.625423000	-1.802646000
 H	 2.214436000	-0.282979000	-4.378420000
 H	 1.564508000	-2.488573000	-3.418969000
 H	 3.398884000	-2.280159000	 2.735597000
 C	 0.557587000	 6.263727000	-0.794463000
 H	-0.377829000	 6.355312000	-0.232631000
 H	 1.263800000	 7.004999000	-0.416160000
 H	 0.354919000	 6.477747000	-1.845355000
 C	 2.481449000	 4.740982000	-1.463101000
 H	 2.909709000	 3.737550000	-1.373890000
 H	 2.287839000	 4.954893000	-2.518137000
 H	 3.203556000	 5.471110000	-1.084980000
 S	 2.750118000	-3.433232000	 0.401829000
 C	 2.885632000	-5.238398000	 0.600714000
 C	 3.588677000	-5.785252000	 1.677163000
 C	 2.138082000	-6.050995000	-0.256462000
 C	 3.552447000	-7.166430000	 1.887490000
 H	 4.164386000	-5.133663000	 2.327268000
 C	 2.106068000	-7.429454000	-0.040070000
 H	 1.593131000	-5.606847000	-1.084592000
 C	 2.809892000	-7.986771000	 1.032906000
 H	 4.104329000	-7.601592000	 2.716580000
 H	 1.531837000	-8.068202000	-0.705889000
 H	 2.779465000	-9.059671000	 1.202717000
 O	 2.848322000	-3.177607000	-1.086017000
 O	 4.002810000	-2.916602000	 1.181218000
 H	 4.891397000	-1.664256000	 0.472615000
 N	 5.495967000	-0.953497000	-0.011708000
 C	 4.680120000	 0.344824000	-0.020547000
 C	 6.824758000	-0.916439000	 0.781180000
 C	 5.704742000	-1.573417000	-1.379844000
 H	 5.361834000	 1.126003000	-0.360628000
 C	 3.501132000	 0.256684000	-0.993353000
 C	 4.174801000	 0.664446000	 1.388473000
 H	 7.467836000	-1.606853000	 0.231347000
 C	 7.508403000	 0.449486000	 0.785534000
 C	 6.635093000	-1.491155000	 2.186738000
 H	 4.713909000	-1.793430000	-1.774853000
 H	 6.180664000	-2.538212000	-1.185712000
 C	 6.541255000	-0.739289000	-2.337437000
 H	 3.816118000	 0.196673000	-2.036817000
 H	 2.906466000	 1.169995000	-0.887606000
 H	 2.850097000	-0.594866000	-0.780535000
 H	 4.978334000	 0.876010000	 2.095865000
 H	 3.554722000	-0.144044000	 1.785325000
 H	 3.543088000	 1.553957000	 1.324854000
 H	 7.625418000	 0.861897000	-0.220323000
 H	 8.510524000	 0.316888000	 1.207081000
 H	 6.985702000	 1.181335000	 1.407282000
 H	 6.198668000	-2.492932000	 2.147459000
 H	 6.001390000	-0.861853000	 2.816631000
 H	 7.617951000	-1.564210000	 2.664432000
 H	 6.573709000	-1.257085000	-3.302137000
 H	 7.572334000	-0.623459000	-1.990549000
 H	 6.116119000	 0.254709000	-2.507506000

-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

