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

NuAtt_S_postmin_v1_SP

1 1
 C	 1.148550000	 3.655632000	-0.047963000
 H	 1.993631000	 3.025482000	 0.237429000
 N	 0.472507000	 2.997590000	-1.195576000
 O	 1.060066000	 5.014162000	-1.995109000
 Cu	-0.221487000	 0.974187000	-1.091281000
 C	 1.638968000	 4.993292000	-0.656332000
 H	 1.295508000	 5.883123000	-0.126838000
 H	 2.725868000	 5.031003000	-0.765391000
 N	-0.919284000	 1.287242000	-2.990256000
 O	-1.328423000	 2.160510000	-5.016445000
 C	 0.459399000	 3.815593000	-2.177103000
 C	-0.139037000	 3.639257000	-3.557339000
 C	-0.811220000	 2.296726000	-3.775293000
 C	-2.039667000	 0.887242000	-5.031502000
 H	-1.819121000	 0.386931000	-5.974370000
 H	-3.109229000	 1.106337000	-4.969142000
 C	-1.518578000	 0.165459000	-3.774702000
 H	-2.337612000	-0.260211000	-3.192433000
 C	 0.232056000	-0.237620000	 0.290609000
 C	 0.762425000	-0.932845000	 1.159325000
 C	 1.530090000	-1.716566000	 2.098361000
 C	 1.562098000	-3.209749000	 1.799763000
 C	 1.235069000	-1.359530000	 3.583449000
 O	 1.113902000	 0.022896000	 3.842498000
 H	 1.997545000	-1.811663000	 4.232770000
 H	 0.274032000	-1.820203000	 3.831091000
 C	 1.755201000	-4.167147000	 2.806882000
 C	 1.744880000	-5.942654000	 1.158884000
 C	 1.836420000	-5.524719000	 2.487330000
 C	 1.464436000	-3.640558000	 0.466559000
 C	 1.560835000	-4.993565000	 0.148355000
 H	 1.314701000	-2.903792000	-0.314438000
 H	 1.852880000	-3.871575000	 3.845191000
 H	 1.978705000	-6.252830000	 3.281151000
 H	 1.814265000	-6.998754000	 0.912188000
 H	 1.488571000	-5.308519000	-0.889544000
 C	 0.194933000	 3.743204000	 1.127061000
 C	 0.299969000	 2.803213000	 2.157863000
 C	-0.842618000	 4.684426000	 1.163613000
 C	-0.606678000	 2.805732000	 3.219593000
 H	 1.071247000	 2.042123000	 2.108791000
 C	-1.746378000	 4.695332000	 2.227790000
 H	-0.952897000	 5.408785000	 0.359509000
 C	-1.628786000	 3.757089000	 3.259315000
 H	-0.510020000	 2.054443000	 3.997630000
 H	-2.544119000	 5.433377000	 2.250713000
 H	-2.335732000	 3.765885000	 4.084984000
 C	-0.445671000	-0.888376000	-3.991642000
 C	-0.339019000	-1.954881000	-3.090391000
 C	 0.511573000	-0.758857000	-5.007789000
 C	 0.700540000	-2.880846000	-3.203796000
 H	-1.063574000	-2.049713000	-2.286197000
 C	 1.551819000	-1.684002000	-5.123835000
 H	 0.458450000	 0.071998000	-5.706924000
 C	 1.650629000	-2.746134000	-4.219664000
 H	 0.763584000	-3.705206000	-2.499032000
 H	 2.284380000	-1.574464000	-5.919344000
 H	 2.457933000	-3.468012000	-4.311460000
 H	 1.925088000	 0.452305000	 3.514035000
 C	-1.186758000	 4.761504000	-3.781773000
 H	-1.997429000	 4.686319000	-3.048979000
 H	-0.710705000	 5.739312000	-3.677951000
 H	-1.610425000	 4.679461000	-4.785282000
 C	 1.009701000	 3.761661000	-4.597897000
 H	 1.749568000	 2.966115000	-4.454868000
 H	 0.606391000	 3.687965000	-5.610380000
 H	 1.507161000	 4.727725000	-4.485052000
 O	 3.464700000	 0.304186000	 2.260290000
 C	 4.476726000	-2.106632000	 2.745685000
 C	 4.811472000	-1.692989000	 4.038371000
 C	 4.957471000	-3.301820000	 2.201762000
 C	 5.656363000	-2.500117000	 4.800990000
 H	 4.428288000	-0.757473000	 4.432083000
 C	 5.801137000	-4.096360000	 2.977050000
 H	 4.676061000	-3.598724000	 1.197544000
 C	 6.147202000	-3.697622000	 4.272134000
 H	 5.931750000	-2.192056000	 5.805219000
 H	 6.185014000	-5.027418000	 2.570851000
 H	 6.802888000	-4.322634000	 4.871673000
 S	 3.358124000	-1.101739000	 1.771731000
 O	 3.679760000	-1.365525000	 0.341260000
 H	 4.455818000	-0.219869000	-0.811546000
 N	 5.073851000	 0.143416000	-1.559930000
 C	 5.750087000	 1.387442000	-0.965885000
 C	 4.148303000	 0.378021000	-2.782462000
 C	 6.011287000	-1.024163000	-1.812769000
 H	 6.294362000	 1.853103000	-1.788057000
 C	 6.729201000	 0.999211000	 0.145800000
 C	 4.693696000	 2.346831000	-0.410172000
 H	 4.236845000	-0.550864000	-3.350025000
 C	 4.594977000	 1.522816000	-3.688773000
 C	 2.699060000	 0.501971000	-2.323493000
 H	 6.450476000	-1.286892000	-0.851236000
 H	 5.364423000	-1.854533000	-2.106952000
 C	 7.080112000	-0.765322000	-2.862820000
 H	 7.590177000	 0.432815000	-0.216658000
 H	 7.111056000	 1.920395000	 0.596456000
 H	 6.229407000	 0.427352000	 0.935824000
 H	 4.012880000	 2.725015000	-1.173020000
 H	 4.109950000	 1.864245000	 0.381289000
 H	 5.208304000	 3.207927000	 0.027797000
 H	 5.640984000	 1.433686000	-3.994521000
 H	 3.981837000	 1.478906000	-4.595423000
 H	 4.445268000	 2.506913000	-3.237006000
 H	 2.393629000	-0.344400000	-1.703455000
 H	 2.509322000	 1.415731000	-1.759781000
 H	 2.051908000	 0.513019000	-3.203172000
 H	 7.736175000	-1.641296000	-2.903887000
 H	 6.651942000	-0.625082000	-3.859415000
 H	 7.698738000	 0.104012000	-2.619543000

-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

