! 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 *xyz 0 1 O 0.8454331453 0.5560567017 -1.2321660656 N 0.9620948184 -2.2747903211 -0.5943999052 N 0.9822076787 -3.0731108338 0.4765890938 N -0.9370278339 -3.3281366783 -0.6533242926 C 3.1751083476 0.8382017696 -0.4129143576 C 1.8291098723 0.0438450084 -0.3850257914 C 3.9269235727 0.2588263577 0.8022010022 C 1.5338368014 0.0436943952 1.0994969938 C 2.8425924416 -0.2175736100 1.7945855034 C 2.0631078513 -1.3943335986 -0.8803878632 C 2.8885303286 2.3249257317 -0.1886067090 C 3.9491050872 0.6864756412 -1.7165111021 C 0.4093195443 0.3586786797 1.7342599345 C -0.1914944611 -2.4334557753 -1.2554464607 C -0.1739556910 -3.6871812970 0.4002248394 H 4.5880651709 1.0043314747 1.2462779086 H 4.5698294910 -0.5709618890 0.5002744757 H 2.8925514602 0.2981167419 2.7535447863 H 2.9413963711 -1.2849872264 2.0080510950 H 2.9476726778 -1.8435626486 -0.4331164010 H 2.2148694796 -1.3727565773 -1.9602908959 H 3.8269095687 2.8780084507 -0.1265027867 H 2.3172141328 2.7535803618 -1.0131143931 H 2.3420453219 2.5107395287 0.7380903396 H 3.3497629041 1.0049318394 -2.5712268314 H 4.8470676646 1.3067685954 -1.6983571653 H 4.2787297639 -0.3378917778 -1.8961932565 H 0.3478232672 1.2512367364 -0.7925034551 H -0.4414044994 -1.8803161818 -2.1466491360 H -0.4746364625 -4.4253269770 1.1272958497 C -0.8968546384 0.7235668518 1.1368964955 C -3.3535146654 1.4535143785 0.0445230461 C -1.8226851881 -0.2433332120 0.7568267466 C -1.2423489033 2.0662817217 0.9850083680 C -2.4601248751 2.4377434516 0.4349833114 C -3.0436386496 0.1125886460 0.2076705592 H -1.5902713627 -1.2906521521 0.8865341892 H -0.5458526450 2.8356976543 1.2968102040 H -2.7112743199 3.4824283188 0.3135398906 H -3.7456807703 -0.6522979027 -0.0945017487 Cl -4.8710349794 1.9046045468 -0.6475916479 H 0.4457358531 0.3861881043 2.8210677616 *