! wb97x-d3 ! def2-TZVPP ! def2/J RIJCOSX GRIDX6 NOFINALGRIDX ! grid4 nofinalgrid ! scfconv7 ! smallprint printgap noloewdin ! NOSOSCF %MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 end %pal nprocs 8 end %cpcm smd true smdsolvent "WATER" end *xyz 0 1 Cl 0.7957843982 -0.7505912975 2.2336256664 Cl 4.4543955065 -2.5908705416 -1.1686235217 O -1.4369554685 0.4483229436 -1.5060220057 O -1.6350441988 -0.3611346304 0.5837343868 N -1.7194385576 2.4383771746 0.5053871366 N -2.3004457219 3.1655706924 -0.4550156275 N -3.6430579660 3.0150709228 1.3387602460 C -0.7703866849 0.3199516690 -0.2767095905 C -0.4929070010 1.7188386339 0.2909731140 C 0.5416829520 -0.4335019104 -0.4766259868 C -2.7081078196 -0.1845487654 -1.4203120437 C -2.5453499994 -1.0931014337 -0.2225912590 C 1.2967578760 -0.9318738669 0.5849771974 C 1.0484809545 -0.6209790411 -1.7590134942 C 2.4970588748 -1.5960179898 0.3816939082 C 2.2441100620 -1.2800359400 -1.9911400087 C -2.5368811801 2.3475522541 1.5554241997 C 2.9591444976 -1.7649151941 -0.9113300694 C -3.4419750619 3.4880016282 0.0938989081 H 0.1302676914 2.2823911027 -0.4005571813 H 0.0413149253 1.6587251481 1.2370472432 H -2.9087770291 -0.7233716384 -2.3453556948 H -3.4943036150 0.5606314078 -1.2676089548 H -3.4659442131 -1.2463587350 0.3378204933 H -2.1327610104 -2.0689609854 -0.5001731806 H 0.4994547009 -0.2459446084 -2.6101285495 H 3.0594072900 -1.9736587062 1.2241155680 H 2.6042541910 -1.4090072879 -3.0019285003 H -2.2794630405 1.8113644708 2.4546872069 H -4.1609792848 4.1029223639 -0.4244350399 *