%mem=23800MB %nproc=8 #p B3LYP/GENecp empiricaldispersion=GD3 nosymm SCRF(SMD,solv=dichloromethane) gfinput gfprint pop=full scf=xqc Single Point Nitrene-copper project 0 1 29 -1.548225 0.663358 -0.470019 7 -0.886330 -0.581126 1.249686 7 0.315100 -1.212060 1.136915 7 -0.323047 -2.274640 -1.360636 7 0.609146 -1.281464 -1.372626 7 0.313696 1.506613 -0.434072 7 1.376070 0.733457 -0.049888 5 1.253565 -0.816146 -0.027597 6 -1.429965 -0.979422 2.392187 6 -0.593171 -1.900318 3.054462 6 0.508994 -2.017030 2.209190 6 -0.613455 -2.527531 -2.628879 6 0.123835 -1.711121 -3.508833 6 0.902711 -0.935911 -2.654144 6 0.729469 2.772280 -0.411924 6 2.074108 2.852172 -0.001388 6 2.438721 1.527600 0.220576 1 2.331641 -1.296651 0.131162 35 3.139229 4.394026 0.190051 35 4.114947 0.879384 0.779211 35 -1.882322 -3.861386 -3.082096 35 0.071799 -1.666669 -5.392267 35 2.190277 0.352755 -3.141935 35 -3.115448 -0.318629 2.919894 35 -0.903103 -2.781507 4.689558 35 2.029375 -3.106230 2.436235 35 -0.411595 4.190309 -0.894337 6 -7.234931 0.679224 2.231836 6 -6.176419 1.598320 2.335989 6 -5.614975 1.257575 0.020544 6 -6.671099 0.354570 -0.117151 6 -7.473341 0.072273 0.990694 1 -5.992305 2.096293 3.285242 1 -6.870696 -0.111507 -1.076397 1 -8.299028 -0.627201 0.886480 16 -4.487424 1.516802 -1.346934 8 -5.248917 1.307076 -2.597145 8 -3.790392 2.795320 -1.130095 7 -3.347497 0.317561 -1.167270 6 -3.857425 -1.859235 -0.676749 6 -3.834843 -2.761184 0.347890 6 -5.036909 -3.012620 1.088182 6 -2.628881 -3.461477 0.680326 6 -5.023626 -3.933182 2.117217 1 -5.935199 -2.462024 0.829132 6 -2.646731 -4.388581 1.705725 1 -1.723491 -3.235573 0.125702 6 -3.834616 -4.621257 2.418712 1 -5.924546 -4.130756 2.688797 1 -1.743020 -4.928829 1.967696 1 -3.833948 -5.348280 3.226252 6 -3.798996 -0.945153 -1.605592 6 -5.362721 1.886970 1.243223 1 -4.542708 2.591944 1.330763 6 -8.084919 0.358185 3.436260 1 -7.488467 -0.133860 4.215475 1 -8.501980 1.269723 3.881300 1 -8.915940 -0.305604 3.177994 1 -4.109141 -1.123719 -2.637146 Cu 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 **** Br LANL2DZ P 1 1.00 0.0376000 1.0000000 D 1 1.00 0.4340000 1.0000000 **** -C -N -H -B -O -S 6-311++G(d,p) **** Cu 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 Br LANL2DZ