%nprocshared=12
%mem=20GB
#p opt freq=NoRaman genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=(grid=UltraFine) empiricaldispersion=gd3 b3lyp

LCu1R1R2_rro

0 1
 C	 4.499662000	 12.136218000	 5.686086000
 H	 5.432180000	 11.628644000	 5.941927000
 N	 4.043043000	 11.619897000	 4.367507000
 O	 4.140858000	 13.846532000	 4.082220000
 Cu	 3.438162000	 9.604824000	 4.121205000
 C	 4.738947000	 13.638461000	 5.396287000
 H	 4.253994000	 14.317108000	 6.099168000
 H	 5.800925000	 13.885451000	 5.318102000
 N	 2.888657000	 10.141780000	 2.205252000
 O	 2.832604000	 11.276269000	 0.268196000
 C	 3.852085000	 12.618608000	 3.592773000
 C	 3.325458000	 12.641011000	 2.172126000
 C	 3.024165000	 11.266292000	 1.603037000
 C	 2.497536000	 9.916165000	-0.129421000
 H	 3.219682000	 9.603449000	-0.886154000
 H	 1.492585000	 9.930153000	-0.557114000
 C	 2.590727000	 9.102556000	 1.192876000
 H	 1.623958000	 8.655438000	 1.440190000
 C	 3.781045000	 8.164159000	 5.296436000
 C	 4.291787000	 7.317080000	 6.030695000
 C	 5.068027000	 6.392521000	 6.828176000
 C	 5.361079000	 5.066799000	 6.134139000
 C	 4.525032000	 6.238009000	 8.278323000
 O	 4.146907000	 7.449772000	 8.894590000
 H	 5.261715000	 5.702847000	 8.894020000
 H	 3.630069000	 5.610967000	 8.214922000
 C	 5.611069000	 3.890653000	 6.858238000
 C	 5.992353000	 2.667253000	 4.803398000
 C	 5.916651000	 2.698993000	 6.196661000
 C	 5.439044000	 5.024101000	 4.732779000
 C	 5.753717000	 3.836241000	 4.074817000
 H	 5.250306000	 5.927717000	 4.163369000
 H	 5.582435000	 3.888989000	 7.941840000
 H	 6.101965000	 1.798373000	 6.776068000
 H	 6.232988000	 1.740425000	 4.288986000
 H	 5.805459000	 3.826997000	 2.989838000
 C	 3.452399000	 11.819548000	 6.737370000
 C	 3.659466000	 10.767956000	 7.636889000
 C	 2.232192000	 12.510375000	 6.760430000
 C	 2.666488000	 10.416603000	 8.555336000
 H	 4.586111000	 10.202255000	 7.594837000
 C	 1.243058000	 12.167365000	 7.682772000
 H	 2.048471000	 13.314113000	 6.050539000
 C	 1.459819000	 11.118826000	 8.583433000
 H	 2.830615000	 9.576877000	 9.223534000
 H	 0.302627000	 12.712404000	 7.695107000
 H	 0.686486000	 10.846336000	 9.297081000
 C	 3.644731000	 8.009899000	 1.166157000
 C	 3.284796000	 6.711220000	 0.786911000
 C	 4.983615000	 8.283360000	 1.476259000
 C	 4.247784000	 5.702224000	 0.709060000
 H	 2.245596000	 6.487508000	 0.556131000
 C	 5.945511000	 7.273651000	 1.409956000
 H	 5.267761000	 9.281993000	 1.795466000
 C	 5.581456000	 5.981707000	 1.019664000
 H	 3.954482000	 4.697627000	 0.415726000
 H	 6.976681000	 7.494715000	 1.671990000
 H	 6.331431000	 5.197198000	 0.965424000
 H	 4.897067000	 8.065029000	 8.784689000
 C	 1.997771000	 13.449238000	 2.158869000
 H	 1.252633000	 12.980808000	 2.810485000
 H	 2.181208000	 14.468873000	 2.507191000
 H	 1.602119000	 13.490085000	 1.140338000
 C	 4.382774000	 13.340468000	 1.277544000
 H	 5.315157000	 12.765842000	 1.254359000
 H	 4.007024000	 13.439210000	 0.257263000
 H	 4.594994000	 14.336006000	 1.673308000
 S	 6.781915000	 7.304495000	 6.986883000
 O	 6.557921000	 8.473256000	 7.890944000
 O	 7.341744000	 7.541554000	 5.642534000
 C	 7.885430000	 6.176874000	 7.848333000
 C	 7.957615000	 6.219896000	 9.243251000
 C	 8.620475000	 5.251741000	 7.101850000
 C	 8.788280000	 5.312396000	 9.902472000
 H	 7.383370000	 6.955513000	 9.796679000
 C	 9.446713000	 4.351015000	 7.773559000
 H	 8.542707000	 5.239534000	 6.020305000
 C	 9.528123000	 4.379781000	 9.169340000
 H	 8.858900000	 5.336815000	 10.986032000
 H	 10.023856000	 3.625975000	 7.207142000
 H	 10.172109000	 3.674409000	 9.687227000

-C -N -O -H -S -F 0
6-31g(d)
****
-Cu 0
LANL2DZ
****

-Cu 0
LANL2DZ


