! 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 -4.5430942370 0.0179570018 2.4033752908 O -1.1116014149 0.1282812943 1.3920369814 O -1.8254732561 -0.8664765440 -1.0045035177 O -2.2282122225 1.3359802595 -1.0915109490 O 0.0579557520 -1.7727378448 1.6312801558 O -5.2398732774 2.1250332858 2.7216475693 O 2.8984846604 0.4937152040 0.7480676769 O 5.6351869875 0.1002644206 0.7620660713 O 7.5609640011 -1.6600642344 0.3904105518 O 5.3727497414 2.0391942583 -0.4717907138 O 4.5446105034 0.7607330249 -2.1100373973 N 1.7170449669 -0.9836267030 -0.4799909885 N 3.7022909521 -2.6853808766 -0.5477978205 C -3.7195011754 -0.0839077818 0.1608496477 C -3.4319872460 0.4013301627 1.5972675717 C -2.2039596513 -0.2517790051 2.2478674702 C -4.9784443655 0.5700278191 -0.4277594165 C -2.5257282763 0.2342960722 -0.7120465651 C -1.9472932904 0.2332515058 3.6571338202 C -5.2268191844 0.1038476571 -1.8369948964 C 0.4568824183 -0.3390945424 -0.2773930771 C -0.4819856812 -0.7240898617 -1.4469608373 C -0.1915911761 -0.7617509978 1.0353555632 C -5.3708429111 0.9410166504 2.9052457153 C -6.4646798927 0.3208824220 3.7362459369 C -5.6887554009 -1.1899269398 -2.0746907806 C -4.9686806028 0.9305982809 -2.9266596630 C -5.8851454379 -1.6474687992 -3.3692512012 C -5.1669192849 0.4765319632 -4.2245891429 C -7.8174512467 0.9034552920 3.3433073487 C -6.1603954267 0.5645189560 5.2153343020 C -5.6224920580 -0.8145825467 -4.4499082572 C 2.8413657223 -0.5500877948 0.1172078415 C 4.0083363317 -1.4771251779 -0.0702674247 C 5.3070510295 -1.1127960716 0.2437934305 C 6.3337859277 -2.0581383914 0.0624957068 C 4.6697357860 -3.5634706926 -0.7241708690 C 6.0004027134 -3.3089200939 -0.4341929285 C 6.2758186769 1.0230285074 -0.0801173067 C 3.6591053732 2.9817185127 -1.7895215874 C 4.5409162486 1.7971597937 -1.4959895593 C 4.4898467749 4.0633793639 -2.4881305409 C 2.4582034676 2.5790990972 -2.6293082441 C 8.6370460559 -2.5701373811 0.2056609065 H -3.8588851431 -1.1679372034 0.1896744997 H -3.3096207447 1.4882779106 1.6013174964 H -2.3164752703 -1.3393437920 2.2361002084 H -4.8861026283 1.6569345107 -0.3962709723 H -5.8368343349 0.3018087719 0.1903148069 H -2.7460447218 -0.0830403089 4.3264621987 H -1.8699628580 1.3202181657 3.6999450370 H -1.0219849156 -0.1944811297 4.0417131206 H 0.5978061411 0.7427876469 -0.2572562684 H -0.3914711958 -0.0090542081 -2.2638643517 H -0.2097802801 -1.7082014785 -1.8217047659 H -6.4715162157 -0.7549851786 3.5547755364 H -5.9013690288 -1.8454893917 -1.2378403203 H -4.6128774324 1.9400222350 -2.7612537087 H 1.7333172917 -1.9262022858 -0.8468072504 H -6.2462129535 -2.6541587444 -3.5348812086 H -4.9640475817 1.1338838650 -5.0600659989 H -8.6067916150 0.4171985662 3.9165237062 H -8.0355478444 0.7464362053 2.2859026309 H -7.8686683559 1.9734450117 3.5463897138 H -5.1970913466 0.1451113682 5.5095193238 H -6.9253577136 0.0900783128 5.8298990924 H -6.1543946153 1.6298531369 5.4484388900 H -5.7763462782 -1.1693915143 -5.4605279769 H 4.3844092032 -4.5307594156 -1.1180943777 H 6.7374969656 -4.0820351044 -0.5968345363 H 7.0347214142 1.5318736581 0.5073314283 H 6.7318675239 0.5494340064 -0.9509863565 H 3.3131992785 3.3814887410 -0.8324685614 H 4.8934795829 3.6983659796 -3.4336628844 H 5.3205706441 4.4077431388 -1.8732833843 H 3.8602817729 4.9258308584 -2.7055598211 H 1.8595567145 1.8089556155 -2.1409665873 H 2.7550552192 2.2035728355 -3.6088717890 H 1.8128778172 3.4431594340 -2.7864714833 H 8.5137651779 -3.4653018085 0.8175938160 H 8.7443844713 -2.8568208017 -0.8419872748 H 9.5347355907 -2.0468403350 0.5222460039 *