! 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 O -4.4388571817 0.2308752803 2.4027766190 O -1.0144516781 0.0857327353 1.3535373556 O -1.8403101764 -1.2019228599 -0.8598927819 O -2.1099062499 0.9801530511 -1.2855700731 O 0.1357134893 -1.7933706297 1.7862856828 O -4.6020185593 2.3672262707 3.0600094911 O 2.8118826448 0.3539499549 0.7297515155 O 5.5790307690 0.1994940663 0.6615458635 O 7.6291880920 -1.4328689844 0.3935625610 O 5.1274759977 2.0378173942 -0.6612110731 O 4.3020163722 0.6291350524 -2.1887541818 N 1.7502613286 -1.2345628916 -0.4612243874 N 3.8464407560 -2.8242382528 -0.3733504673 C -3.6654165006 -0.1311240006 0.1849717972 C -3.3126935973 0.4695171539 1.5631207086 C -2.1041478773 -0.1809023374 2.2529590738 C -4.8631339569 0.5928103525 -0.4462664870 C -2.4684089213 -0.0269754506 -0.7356374545 C -1.7994214090 0.3944945580 3.6183907272 C -5.2012351735 0.0361349746 -1.8029085583 C 0.4701708797 -0.6181904600 -0.3028233904 C -0.5033792558 -1.2089899894 -1.3472260080 C -0.1201999959 -0.8580850483 1.0795090399 C -5.0037360077 1.2322059886 3.0898171005 C -6.2061102054 0.7494570078 3.8601858194 C -5.7498098836 -1.2400126800 -1.9222061197 C -4.9514185213 0.7646462738 -2.9623572015 C -6.0405014218 -1.7749786327 -3.1686190042 C -5.2450975632 0.2339474017 -4.2120887717 C -7.3634349868 0.5055885746 2.8853639690 C -6.5937321535 1.7351987492 4.9500111649 C -5.7879763433 -1.0384978600 -4.3193350945 C 2.8376083166 -0.7119946147 0.1348257588 C 4.0668483568 -1.5609908617 -0.0037279121 C 5.3376740603 -1.0737968141 0.2528396207 C 6.4313582992 -1.9505211836 0.1302102616 C 4.8764434417 -3.6395756017 -0.4894769951 C 6.1873466730 -3.2621511801 -0.2474329421 C 6.1134734888 1.1017397882 -0.2721002945 C 3.2597964432 2.7866572745 -1.8904089557 C 4.2543474372 1.6887477457 -1.6174927910 C 3.9722576843 3.9870710882 -2.5217182296 C 2.1237598871 2.2938870678 -2.7712147352 C 8.7673221882 -2.2776424635 0.2868509654 H -3.9094187769 -1.1877543769 0.3263419123 H -3.1321704281 1.5429161886 1.4550774511 H -2.2616749246 -1.2608248024 2.3280772925 H -4.6544985132 1.6617234524 -0.5188038687 H -5.7270838121 0.4838062196 0.2115051034 H -2.5953007698 0.1636833788 4.3249749167 H -1.6677198819 1.4758440790 3.5799713406 H -0.8876029088 -0.0502908056 4.0156289208 H 0.5630725507 0.4583740331 -0.4541577606 H -0.4100978306 -0.6844802268 -2.2977675939 H -0.2761366217 -2.2607565333 -1.5103418099 H -5.9424937503 -0.2078322199 4.3176194445 H -5.9575993119 -1.8218439138 -1.0313471627 H -4.5284244176 1.7589576062 -2.8892677279 H 1.8127517446 -2.1922530007 -0.7789344099 H -6.4676473730 -2.7666352071 -3.2418114537 H -5.0477500037 0.8168892135 -5.1023620711 H -8.2379907633 0.1625450908 3.4373388277 H -7.1261336347 -0.2568018943 2.1443549627 H -7.6383533950 1.4216211754 2.3612281766 H -5.7786131740 1.9077952070 5.6524922289 H -7.4363937232 1.3403332413 5.5168663302 H -6.8953134057 2.6975161531 4.5371029297 H -6.0162989620 -1.4531263211 -5.2923803758 H 4.6611668266 -4.6565459865 -0.7920961003 H 6.9791132646 -3.9891451355 -0.3563127403 H 6.8756271258 1.6891801367 0.2322008040 H 6.5420691539 0.5994958924 -1.1410309909 H 2.8549573060 3.1008982788 -0.9237035628 H 4.4407169784 3.7132219267 -3.4680795768 H 4.7381537386 4.4050902543 -1.8702466875 H 3.2477283477 4.7748756198 -2.7260211727 H 1.5910621869 1.4547415255 -2.3230695821 H 2.4782828349 1.9786643055 -3.7525018209 H 1.3998816922 3.0941704345 -2.9216865945 H 8.7125757851 -3.1128761651 0.9872874625 H 8.8891009426 -2.6607739967 -0.7277847349 H 9.6266508713 -1.6623745933 0.5375544679 *