! 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 -4.8226869505 0.0956308370 1.3835313300 O -1.2526277285 0.2739607502 1.3307091902 O -1.2985631253 -0.4533024981 -1.2489002127 O -1.7055276462 1.7497201741 -1.2530002378 O -0.1598066936 -1.6634105657 1.6345829055 O -5.4944369011 2.1368417591 2.0019423417 O 3.1418184674 1.2489200017 0.7912900052 O 5.8645807362 1.0066315267 0.8701771556 O 7.8935693170 -0.7029767841 1.0115792694 O 5.5792158669 1.6991787047 -1.3370650430 O 6.5437691416 -0.1134762686 -2.2362351245 N 1.9995553251 -0.6097865599 0.1922304922 N 4.1037526459 -2.1254154643 0.3579491280 C -3.4526457928 0.2349022140 -0.5745780261 C -3.5498718190 0.5429301890 0.9342538503 C -2.5245930969 -0.1988518704 1.8046496461 C -4.5038826734 1.0060015597 -1.3946992527 C -2.0720213311 0.6197499193 -1.0584837032 C -2.6635660604 0.0984832583 3.2818039997 C -5.8914297009 0.4207736858 -1.3579190460 C 0.7073045379 -0.0083537719 0.1006883146 C 0.1140853329 -0.2823244337 -1.3074013237 C -0.2537770834 -0.5788084616 1.1284125931 C -5.6949474034 0.9496145810 1.9180043057 C -6.9442863556 0.2760333135 2.4351007415 C -6.1188025537 -0.8993534016 -1.7450890781 C -6.9846932847 1.2004346287 -0.9937426818 C -7.4007267891 -1.4275157388 -1.7550431379 C -8.2712727541 0.6743884539 -1.0002168151 C -7.0572890926 0.5459697285 3.9378189343 C -7.0485253702 -1.2093263486 2.1277287345 C -8.4838903042 -0.6427623797 -1.3777426687 C 3.1197563497 0.0600096684 0.5174138525 C 4.3418853008 -0.8200218549 0.5213178077 C 5.6195895785 -0.3210673040 0.7137756058 C 6.6946650082 -1.2295049715 0.7815655342 C 5.1166493064 -2.9655154342 0.3953703367 C 6.4298989780 -2.5782766122 0.6158423524 C 6.4433387588 1.6806147875 -0.2196010022 C 4.7560419128 0.9860864009 -3.4298005982 C 5.7293375290 0.7704628479 -2.2992048477 C 5.0684858691 0.0720011256 -4.6031114968 C 3.3190508165 0.7883674443 -2.9381947211 C 9.0133825948 -1.5742627994 1.0804533914 H -3.5824611254 -0.8409090917 -0.7177657117 H -3.4432622610 1.6205878325 1.0881994792 H -2.6040866401 -1.2752754618 1.6289862314 H -4.1760922388 1.0187532225 -2.4377986283 H -4.5296297464 2.0496594852 -1.0746840471 H -1.8498736858 -0.3678591114 3.8365649130 H -3.5906145976 -0.3150394090 3.6763439042 H -2.6472365721 1.1704276325 3.4819172243 H 0.8053670109 1.0648204602 0.2637519725 H 0.4028143193 0.5031587369 -2.0056744423 H 0.4906326357 -1.2333946479 -1.6777318869 H -7.7728762577 0.7930095965 1.9411079011 H -5.2878844646 -1.5242864682 -2.0514192558 H -6.8344641165 2.2333467499 -0.7028793252 H 2.0938631229 -1.6050197177 0.0336685216 H -7.5549282266 -2.4547816026 -2.0593712016 H -9.1060619127 1.2985791022 -0.7086128124 H -7.9895207725 0.1262598960 4.3161375278 H -7.0578741209 1.6118503725 4.1629769553 H -6.2380630621 0.0798276992 4.4897598799 H -6.9861462439 -1.4157977470 1.0601003689 H -8.0132620687 -1.5801603861 2.4750680267 H -6.2754025319 -1.7873509444 2.6358447500 H -9.4841305476 -1.0556032043 -1.3818041772 H 4.8870607264 -4.0137955057 0.2502794169 H 7.2052980925 -3.3297980916 0.6541652999 H 6.5518544484 2.7125666330 0.1002625866 H 7.4168122753 1.2723064820 -0.4907417415 H 4.8633681837 2.0280042422 -3.7470993728 H 6.0824219998 0.2151266328 -4.9763267414 H 4.3844734945 0.2839348677 -5.4248554074 H 4.9488213841 -0.9791519217 -4.3380617059 H 3.1649823980 -0.2313606813 -2.5821738210 H 2.6272361861 0.9554709796 -3.7634599719 H 3.0556600631 1.4826145069 -2.1415665452 H 9.1609100183 -2.1141563345 0.1434360435 H 9.8780915160 -0.9432114073 1.2648333348 H 8.9152064786 -2.2889028041 1.8995383289 *