%nprocshared=24 %mem=96000MB %chk=I1b-2H-t-bis.chk #p SCRF(SMD,Solvent=water) B3LYP/genecp EmpiricalDispersion=GD3 opt freq=noraman nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full Title Card Required 1 3 Cu -0.47392700 0.04174100 -0.85107700 N -1.49877478 -2.83502911 -3.61590503 N -0.52645200 -1.85342600 -0.28721200 N -0.00555900 0.28103400 1.06219600 N 0.22053400 3.83470500 0.50694300 C -0.20553100 -2.08855500 1.00451400 C 0.09079400 -0.87535800 1.77973300 C -0.12596400 -3.35846400 1.63865500 C 0.44198300 -1.00026700 3.14373500 C 0.22852700 -3.43211200 2.96817500 H -0.34148200 -4.25079300 1.06742700 C 0.50994300 -2.25647100 3.71891100 H 0.65999300 -0.11461300 3.72382900 H 0.29643800 -4.40086100 3.45415700 H 0.78584300 -2.34981100 4.76521600 C 0.24013700 1.54369000 1.48995400 C 0.05299200 2.53268500 0.31796900 C -0.87684000 -2.73780800 -1.27553300 C -1.60539398 -4.25853370 -3.32865256 H -0.64691089 -4.67093669 -2.98633435 H -2.35140774 -4.45337860 -2.54667866 H -1.90667320 -4.77830197 -4.24068526 C 0.60406300 4.57532500 1.71579000 H 1.59764100 4.27916300 2.05676600 H 0.61516100 5.63181200 1.44503100 H -0.11630300 4.41582000 2.51926700 C -1.15181600 -2.02554500 -2.61724200 O -0.98566000 -3.96297300 -1.17013000 O -1.02573666 -0.77300322 -2.66886885 O 0.57371800 1.92261700 2.61832300 O -0.26479300 2.08679200 -0.82755500 H 0.07622700 4.39084200 -0.33236200 H -1.67996763 -2.47750220 -4.53206203 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