%nprocshared=8 %mem=12000MB %chk=1e-bis #p SCRF(SMD,Solvent=water) B3LYP/genecp EmpiricalDispersion=GD3 opt freq=noraman nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full Title Card Required -2 2 N -1.89937300 -0.73068300 -2.54869000 N -1.20271500 -1.90519200 -0.29583900 N -0.57058100 0.21436900 1.05166600 N -1.39513200 2.03244300 -0.67774600 C -0.69590600 -2.15845400 0.97969500 C -0.36670600 -0.99297200 1.73833600 C -0.48989500 -3.41944800 1.57189100 C 0.16468100 -1.10853800 3.03371900 C 0.03050700 -3.52942000 2.85998400 H -0.74008800 -4.31160700 1.00913000 C 0.35429800 -2.38166800 3.58626700 H 0.40920900 -0.21318100 3.57831100 H 0.18384400 -4.50766700 3.30710600 C -0.46165600 1.46509300 1.50450500 C -0.86179100 2.51907100 0.43712800 C -1.50461900 -2.76393300 -1.26808300 C -2.23638700 -0.03825200 -3.78639900 H -1.73364700 -0.49241300 -4.65404900 H -3.31702500 -0.05244300 -3.98418400 H -1.91365100 1.00698700 -3.71265600 C -1.82441600 3.00193800 -1.68110900 H -0.96833500 3.40233000 -2.23964100 H -2.49995500 2.51267600 -2.38184500 H -2.34806500 3.84540000 -1.21948200 C -1.94737100 -2.06146900 -2.57013500 O -1.45031100 -4.03178800 -1.23349900 O -2.29470000 -2.78436400 -3.55927500 O -0.09245800 1.85158700 2.64229700 O -0.67258400 3.74373900 0.71175500 Cu -1.36130100 0.02214300 -0.76964500 O 2.05995700 -0.25954300 -0.30381800 H 1.16066400 0.06968200 -0.03127100 O 2.83437400 -0.14151300 0.95278100 H 2.49691800 -0.91265500 1.46564000 O 0.86637700 -2.59527400 4.85613700 C 1.23249700 -1.44706300 5.63400000 H 1.59987600 -1.84559400 6.58294500 H 2.02084600 -0.87205200 5.14632100 H 0.36402100 -0.80505800 5.82505100 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 F 1 1.00 3.5250000 1.0000000 **** N O C H 0 6-31+G* **** CU 0 CU-ECP 2 10 d-ul potential 3 1 511.9951763 -10.0000000 2 93.2801074 -72.5548282 2 23.2206669 -12.7450231 s-ul potential 4 0 173.1180854 3.0000000 1 185.2419886 23.8351825 2 73.1517847 473.8930488 2 14.6884157 157.6345823 p-ul potential 4 0 100.7191369 5.0000000 1 130.8345665 6.4990936 2 53.8683720 351.4605395 2 14.0989469 85.5016036