! 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 -4.8280136565 0.3794786447 2.5676847434 O -1.3184985979 0.5172144471 1.8808207176 O -1.7551204685 -0.6658402219 -0.5039151299 O -2.2358910351 1.5047523533 -0.7834431326 O -0.1769784283 -1.3611812799 2.3395327607 O -5.6511143582 2.4638881952 2.5532856909 O 2.9355422537 1.2811986763 0.5228809599 O 5.6354805172 1.0041007216 0.2427123877 O 7.6664953482 -0.7135210276 0.2090070676 O 4.9969222527 1.4650927327 -1.9521177940 O 5.8010284051 -0.4523688850 -2.7887107125 N 1.7170185679 -0.6214530106 0.4134994995 N 3.8254435578 -2.1390519549 0.3776171245 C -3.7771164559 0.1071132989 0.4324291385 C -3.6559546920 0.7311943913 1.8382570192 C -2.4801597305 0.1852321295 2.6616180776 C -5.0016554525 0.6282508099 -0.3345934692 C -2.5215668644 0.4185427138 -0.3523107781 C -2.3652131947 0.8134613867 4.0324723711 C -5.0799203124 0.0169406093 -1.7076683417 C 0.4249870570 -0.0115646475 0.4244844296 C -0.3769505624 -0.4929869936 -0.8156307942 C -0.3597112044 -0.3792318679 1.6735699862 C -5.7418812794 1.3072561366 2.8777584141 C -6.8565747983 0.7189455123 3.7045610202 C -5.4369061516 -1.3223578794 -1.8583312623 C -4.7629813054 0.7543662090 -2.8446516097 C -5.4737293082 -1.9109254449 -3.1135686126 C -4.8013441505 0.1687771568 -4.1039752626 C -8.1238933204 1.5504688097 3.5883077574 C -6.3882603792 0.6114538546 5.1597278543 C -5.1538012496 -1.1660802409 -4.2419966707 C 2.8732573739 0.0654850397 0.4358826279 C 4.0826767474 -0.8274062039 0.3483670518 C 5.3728932339 -0.3296849564 0.2686492648 C 6.4472699406 -1.2417518502 0.2492312617 C 4.8328436814 -2.9853823550 0.3362428083 C 6.1626219058 -2.5964709155 0.2806476688 C 6.0288445834 1.5523224698 -0.9907709564 C 3.8446306327 0.5430429001 -3.7930488813 C 4.9899842938 0.4364676240 -2.8184188307 C 3.9864966213 -0.4702992521 -4.9167439061 C 2.5102145280 0.3751016159 -3.0594182563 C 8.7827384905 -1.5917158977 0.1623031851 H -3.8641027240 -0.9767356052 0.5484018381 H -3.5671371997 1.8180277913 1.7533230760 H -2.5670383181 -0.9011783761 2.7478395001 H -4.9671924314 1.7167191594 -0.4036064122 H -5.9036885323 0.3677146075 0.2211988055 H -3.2171603581 0.5450602715 4.6551818274 H -2.3103966431 1.9008815857 3.9721749220 H -1.4725955915 0.4495790694 4.5405395333 H 0.5466920543 1.0710534994 0.3924711737 H -0.2298252262 0.1853461155 -1.6557608122 H -0.0323477642 -1.4833370317 -1.1038363968 H -7.0517034549 -0.2909306429 3.3351194701 H -5.6925888075 -1.9107548411 -0.9844997947 H -4.4872009164 1.7972073156 -2.7477788852 H 1.7841876681 -1.6296156285 0.3641681345 H -5.7554950713 -2.9512586079 -3.2117256104 H -4.5549194781 0.7582017470 -4.9774928666 H -8.9233871393 1.0815747017 4.1619718273 H -8.4652907125 1.6298886737 2.5559252619 H -7.9846652713 2.5587202656 3.9788887524 H -6.1346260277 1.5912595307 5.5674426418 H -5.5214312990 -0.0405103217 5.2685060313 H -7.1888207059 0.1934759949 5.7698395930 H -5.1825129828 -1.6235485713 -5.2221754309 H 4.5855163179 -4.0393662345 0.3536834639 H 6.9358446942 -3.3510479290 0.2650918496 H 6.1827734569 2.6107217529 -0.8036181195 H 6.9478677920 1.1050759468 -1.3689630636 H 3.8737508241 1.5530000574 -4.2131884802 H 3.9412893160 -1.4944531207 -4.5441096156 H 4.9217944818 -0.3481232659 -5.4628923873 H 3.1715595256 -0.3432407105 -5.6295633284 H 2.4453479062 -0.6064880943 -2.5875146635 H 1.6917482110 0.4495732957 -3.7754912748 H 2.3552173853 1.1414410365 -2.3016473124 H 8.8348801766 -2.2217346987 1.0518496623 H 8.7605859074 -2.2212839060 -0.7289015048 H 9.6650902696 -0.9593648495 0.1259710624 *