Version2.5 2022-11-24T01:46:26Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 10-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1C=CNC(=N)CC(=C)C1N RHF 6-31G(d) (6D,7F) CC1C=CNC(=N)CC(=C)C1N C1[X(C9H15N3)] 75 C1 210 CC1C=CNC(=N)CC(=C)C1N CC1C=CNC(=N)CC(=C)C1N CC1C=CNC(=N)CC(=C)C1N InChIKey=ASBUKKKKSFFDQF-UHFFFAOYSA-N InChI=1S/C9H15N3/c1-6-3-4-12-8(10)5-7(2)9(6)11/h3-4,6,9H,2,5,11H2,1H3,(H2,10,12) InChI=1/C9H15N3/c1-6-3-4-12-8(10)5-7(2)9(6)11/h3-4,6,9H,2,5,11H2,1H3,(H2,10,12)/f/h10,12H CC1C=CNC(=N)CC(=C)C1N C01[X(C9H15N3)] 75 C1 210 CC1C=CNC(=N)CC(=C)C1N N[C@@H]1NCC[C@@H]([C@@H]([C@@H](C1)C)N)C C[C@H]1CCN[C@@H](N)C[C@@H](C)[C@H]1N InChIKey=BXYQUWVKEKAMRB-KDXUFGMBSA-N InChI=1S/C9H21N3/c1-6-3-4-12-8(10)5-7(2)9(6)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8+,9-/m0/s1 InChI=1/C9H21N3/c1-6-3-4-12-8(10)5-7(2)9(6)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8+,9-/m0/s1 5.123075622563D+02 -2.672658445295D+03 738.0843401094 -512.814251 1-A 1934.5836 45 165 210 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.59008 -15.54166 -15.52214 -11.31815 -11.27137 -11.25866 -11.23569 -11.23276 -11.23267 -11.22376 -11.21601 -11.20940 -1.28337 -1.19745 -1.17046 -1.08702 -1.06712 -0.99064 -0.96805 -0.91560 -0.84820 -0.79230 -0.76898 -0.72303 -0.69232 -0.68527 -0.66814 -0.63453 -0.61627 -0.59976 -0.58928 -0.57021 -0.56192 -0.55889 -0.55161 -0.51843 -0.50413 -0.48429 -0.47236 -0.46723 -0.42038 -0.39922 -0.39188 -0.35345 -0.31903 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.17338 0.17449 0.19714 0.21555 0.23210 0.25360 0.26977 0.28094 0.28993 0.30137 0.31152 0.32557 0.33095 0.33364 0.34854 0.36129 0.37246 0.38333 0.40073 0.41366 0.43418 0.43947 0.46191 0.50675 0.52227 0.53644 0.55699 0.57392 0.60605 0.63634 0.68221 0.70598 0.71714 0.73721 0.75998 0.78863 0.80696 0.81680 0.83018 0.84006 0.85995 0.86963 0.89224 0.90416 0.90798 0.92853 0.95233 0.96199 0.97662 0.99242 1.00638 1.01255 1.02243 1.04221 1.06663 1.07130 1.08762 1.10774 1.12723 1.13177 1.14564 1.15137 1.16016 1.17021 1.17453 1.18518 1.19939 1.20904 1.21907 1.23455 1.23854 1.24512 1.26194 1.27779 1.30059 1.31095 1.31479 1.33298 1.34791 1.37350 1.39538 1.41258 1.45426 1.47228 1.52253 1.58543 1.59408 1.65185 1.66742 1.68649 1.72136 1.75348 1.77981 1.80870 1.86079 1.88800 1.91234 1.96409 1.97381 1.98241 1.99485 2.02615 2.05030 2.07479 2.08037 2.11072 2.13287 2.16282 2.20909 2.21730 2.24491 2.25404 2.29668 2.31125 2.31817 2.34128 2.36780 2.38015 2.40561 2.43728 2.44349 2.49948 2.52202 2.54143 2.54754 2.59190 2.62461 2.64645 2.66780 2.70467 2.72128 2.73333 2.75744 2.77740 2.81281 2.82234 2.84992 2.87238 2.89937 2.93500 2.95693 2.96442 2.98181 3.05635 3.08402 3.13883 3.18077 3.21780 3.26363 3.30662 3.35695 3.40690 3.56280 4.24498 4.30215 4.42420 4.56807 4.61417 4.64034 4.71084 4.80525 4.86570 4.99440 5.02711 5.10292 13.39905 -0.0786 -1.3008 1.5604 2.0330 |XX|YY|ZZ|XY|XZ|YZ| -78.3352 -72.1451 -72.5865 -9.7354 3.3404 -0.8376 |XX|YY|ZZ|XY|XZ|YZ| -3.9796 2.2105 1.7691 -9.7354 3.3404 -0.8376 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 30.8865 4.7905 -0.0425 -8.5230 -26.8587 21.7981 -9.7780 -1.0229 5.9054 5.4482 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -1303.1947 -850.2357 -464.0340 -120.3713 11.2305 -30.4158 -5.9478 16.5037 -11.3676 -335.1328 -302.2940 -206.5450 11.2727 18.1489 -19.9150 0 |0.66523020|-0.00919483|0.63855856|-0.01987458|-0.03758977|0.54885906|-0.10621982|-0.00666219|-0.03285564|0.64117543|-0.00099148|-0.09884169|-0.01765179|-0.05968481|0.54670124|-0.02655692|-0.02392373|-0.19521697|0.00411286|-0.01889743|0.56076299|0.01017197|0.00413795|-0.00124160|-0.17085327|-0.02087938|0.05633854|0.95117917|0.00591363|0.00159515|-0.00162497|-0.02634780|-0.10542178|0.03931717|-0.13335437|0.35477048|0.02607690|0.01036274|-0.02764479|0.06848414|0.03141832|-0.16145477|-0.03032120|-0.22410853|0.53109762|0.00122508|-0.00045243|-0.00076509|-0.02105269|0.00463751|0.00562384|-0.62313472|0.09741633|0.02613198|1.01556184|-0.00206258|-0.00026956|-0.00075050|-0.00796996|0.00938642|-0.00574661|0.09553234|-0.10322835|0.03039740|-0.10152400|0.35984491|0.00402987|-0.00046576|0.00260329|0.02087347|-0.00369149|0.01147974|0.03699254|0.02657291|-0.11796820|-0.07960972|-0.22955533|0.50176485|0.00025035|-0.00023671|0.00151613|0.00320474|-0.00190911|-0.00125832|-0.01592711|0.02706143|-0.03224169|-0.19970793|0.05398475|-0.09805904|0.81924416|0.00196938|0.00206760|-0.00120360|-0.00509496|-0.00435754|-0.00019989|0.01590046|-0.00120299|0.00872724|0.01842759|-0.14436094|0.10250933|0.06242406|0.60212154|-0.00264183|0.00105935|-0.00270520|0.00183157|-0.00544506|-0.00564675|-0.01645251|0.00540327|0.00299772|-0.05220446|0.09281836|-0.15047969|0.10497932|-0.27583897|0.26069936|-0.00182022|-0.00047444|-0.00016230|0.00048924|0.00108129|-0.00018799|-0.00201268|0.00218823|-0.00476349|0.01011016|0.02174658|0.00839862|-0.15833386|-0.01447948|-0.02394198|0.95931857|-0.00072398|-0.00204966|0.00105242|0.00403153|-0.00058107|-0.00256244|-0.00531583|0.00431206|-0.00436794|0.02865183|-0.02390746|0.00946319|-0.05035637|-0.26461998|0.08078773|-0.12607110|0.68422698|0.00178733|0.00046483|0.00028830|-0.00234602|0.00042332|0.00214244|0.00462563|-0.00391231|0.00500812|0.00090704|0.02258502|-0.02493886|-0.00989851|0.05429231|-0.07691344|0.09822149|-0.17544366|0.31688452|0.00018234|0.00008415|0.00006649|0.00048115|-0.00050891|-0.00035996|-0.00037137|0.00077974|-0.00020300|0.00454996|-0.00430129|0.00141583|0.00304615|0.03411673|-0.00864806|-0.54364989|0.25384367|-0.12571514|0.93580681|0.00054987|0.00070577|-0.00023467|-0.00173309|-0.00009842|0.00095645|0.00230657|-0.00240375|0.00320406|-0.01242255|0.00327169|-0.00717315|0.06011324|-0.06983090|0.04301577|0.19558923|-0.25532775|0.07542429|-0.08325190|0.47481475|-0.00068657|-0.00015236|0.00001903|0.00099345|0.00014998|-0.00064424|-0.00137926|0.00157086|-0.00223214|0.00105257|-0.00072483|0.01102191|-0.01768320|0.04344655|0.01835671|-0.10465471|0.07771250|-0.11926974|0.08042027|-0.14810029|0.14419253|0.00003161|0.00034375|0.00038694|0.00075467|0.00031225|0.00012808|-0.00025496|0.00027176|0.00001098|0.00088991|-0.00101573|0.00129535|0.00719106|0.00001094|-0.00038812|-0.19149696|-0.04663179|0.01450669|-0.05113813|-0.01035165|0.00464211|0.57075844|-0.00109265|-0.00153886|-0.00082409|-0.00090047|0.00152711|-0.00015264|0.00035743|0.00006252|-0.00006022|-0.00135156|0.00041965|-0.00032781|-0.03228706|-0.01499866|0.00566626|-0.05988150|-0.12604002|0.00943037|0.01700586|0.01048209|-0.00200173|-0.06269267|0.65767795|0.00106310|0.00102231|0.00075358|0.00052025|0.00030358|0.00112971|-0.00050098|0.00011843|-0.00030823|0.00052805|-0.00103145|0.00067348|0.00888829|0.00401156|0.00424357|0.02449452|0.01775605|-0.09962753|-0.00844180|-0.00572331|0.00242300|-0.00785640|0.02480327|0.60194527|0.00028207|-0.00112155|0.00089197|0.01462278|-0.00279249|0.00013744|0.00121362|-0.00007629|-0.00156157|0.00079377|-0.00361663|0.00158487|0.00220648|0.00213739|-0.00051918|-0.02285851|0.00483624|-0.02291783|-0.00276129|-0.00220731|-0.00109170|-0.16396354|0.02033799|-0.06931371|0.48548869|-0.00010864|0.00091223|0.00025707|0.02596542|-0.02325092|-0.00127952|0.00044688|-0.00301491|-0.00089490|-0.00133656|-0.00226870|-0.00097735|0.00091313|-0.00046760|0.00107754|-0.00611124|0.00458365|-0.01830507|-0.00274776|-0.00026902|0.00088048|0.01161307|-0.10236500|0.00353843|-0.13689823|0.54313335|0.00089670|0.00023047|0.00009279|0.00801315|-0.00767218|0.00060466|-0.00104482|0.00050330|-0.00003056|0.00188364|-0.00114095|0.00163027|0.00079228|0.00219585|-0.00118062|-0.00626879|-0.01027040|0.00984209|0.00651538|0.00090348|-0.00039782|-0.06711478|0.00980290|-0.16918185|0.08596998|0.29498722|0.77592879|-0.00016217|0.00049511|-0.00039480|-0.00537368|0.00113952|0.00048270|-0.00054939|-0.00117487|0.00053768|-0.00005214|0.00025912|-0.00127427|0.00002115|-0.00098248|0.00083315|0.00321315|0.00054017|-0.00321872|-0.00161086|0.00023145|0.00042753|0.00236036|-0.01573430|-0.02716256|-0.11420781|0.03459892|-0.00613212|0.54975308|0.00008849|-0.00021970|0.00026910|0.00214644|-0.00099444|-0.00007107|-0.00049174|-0.00061587|-0.00085466|0.00094246|-0.00156474|0.00049196|0.00026216|0.00101929|-0.00044995|0.00018281|-0.00006670|0.00216992|0.00064032|0.00015744|-0.00055005|0.00096489|0.00853544|0.00107915|0.03439568|-0.27263101|-0.26402426|-0.23289359|0.53486134|-0.00030995|-0.00018610|0.00001348|0.00037893|0.00158537|-0.00043196|0.00122800|0.00117801|0.00070463|-0.00123015|0.00142048|-0.00011116|-0.00093477|-0.00115308|0.00071483|0.00364129|0.00179408|-0.00275541|-0.00123376|-0.00021097|0.00064450|-0.00642479|-0.01629729|-0.02281968|-0.00971967|-0.26314120|-0.46401274|0.14889607|0.30960950|0.77852269|-0.00224639|-0.01030851|-0.00298515|-0.09590699|-0.02622373|-0.01560058|-0.01194410|-0.02644915|-0.00072449|0.00171447|-0.00142868|0.00272596|-0.00100841|0.00082851|-0.00187772|-0.00177533|-0.00045014|0.00014273|0.00019288|0.00014811|0.00023113|-0.01430931|0.01500528|-0.00031302|-0.16647520|0.06858360|-0.00003619|0.00499631|0.00196636|0.00441691|0.58236987|-0.00179970|-0.00189398|-0.00693320|-0.00852218|-0.17577849|-0.02444687|-0.00808771|-0.00958658|0.00909927|0.00014069|0.00192298|-0.00476705|0.00068091|-0.00392583|0.00276523|0.00172273|0.00462801|-0.00172049|-0.00024765|-0.00182305|0.00055064|0.00294121|0.00333650|0.00144940|0.05785265|-0.15264016|-0.01547243|0.01923453|-0.01072486|-0.00893917|-0.01018584|0.54350942|-0.00803552|-0.03458473|-0.00064228|-0.00702701|-0.01873027|-0.10134159|0.00729773|0.02431541|0.00595975|-0.00167431|0.00179124|-0.00429517|0.00104150|-0.00209245|0.00363724|0.00144162|0.00471706|-0.00421757|-0.00188248|-0.00131646|0.00027269|-0.01954432|0.01882138|0.00831993|-0.00435486|-0.01202803|-0.10382150|0.02307097|-0.02228630|-0.00199744|0.07378158|-0.00563200|0.67394790|-0.00046021|0.00072924|0.00070560|-0.01426482|-0.01035546|0.01454212|-0.00029969|-0.00366249|-0.00148691|0.00058333|-0.00027443|0.00078211|-0.00036864|-0.00010424|-0.00071341|0.00155408|0.00008977|0.00081355|-0.00085180|0.00020817|-0.00043842|0.00225389|0.00018426|0.00024934|-0.02735606|-0.01079822|0.03549522|-0.00393960|0.00145606|-0.00248396|-0.16234866|-0.02731086|0.04615193|0.42834295|0.00071221|0.00124771|-0.00126810|-0.02858766|-0.01453114|0.02769940|-0.00249015|-0.00591594|-0.00359851|0.00167400|-0.00212919|0.00315353|-0.00059780|0.00270354|-0.00218111|-0.00127433|-0.00345170|0.00089585|0.00009583|0.00130842|-0.00040071|-0.00102586|0.00025501|0.00006879|0.01063353|0.01121707|-0.01675128|0.00296835|-0.00077812|-0.00000728|-0.06245876|-0.10034338|0.03972214|0.21478008|0.55319647|-0.00009861|0.00038535|-0.00040019|-0.00456306|-0.00080176|0.00690184|0.00014418|-0.00265149|0.00051853|-0.00020247|-0.00000764|0.00061340|-0.00010382|0.00029136|-0.00014868|-0.00064075|-0.00046845|0.00026250|0.00033988|0.00012481|0.00023345|-0.00031633|-0.00149246|-0.00064907|0.01773029|0.00100380|-0.01217646|0.00181452|-0.00041203|0.00187388|0.06652460|0.01079241|-0.18516044|0.13235868|-0.01155224|0.70446398|-0.06069375|-0.02435576|-0.00166198|-0.00160575|-0.00988494|-0.00099818|0.00010779|0.00067461|0.00075728|-0.00008577|0.00021300|-0.00017911|-0.00031137|-0.00031928|0.00016937|0.00050680|0.00010448|-0.00037905|-0.00010997|-0.00005340|0.00007544|0.00008612|0.00041384|-0.00057019|-0.00040822|-0.00009619|-0.00029227|0.00025920|-0.00012500|0.00006771|-0.00034730|-0.00013723|-0.00152205|0.00016784|-0.00028771|-0.00038694|0.05908398|-0.02520347|-0.34291076|-0.02232790|-0.00014011|-0.00700561|0.00047378|-0.00076770|0.00089969|0.00066206|0.00082935|-0.00006908|0.00030060|0.00019461|0.00042036|-0.00024906|-0.00062248|-0.00032557|0.00032860|0.00024512|0.00009524|-0.00006182|-0.00012493|-0.00015034|0.00052290|0.00008989|0.00026845|0.00014800|0.00003893|-0.00000352|-0.00009044|-0.00077009|0.00190666|-0.00118068|0.00007163|-0.00002167|-0.00007406|0.02828388|0.36997662|-0.00099500|-0.01908457|-0.05786495|-0.00404124|-0.03948142|-0.00535243|-0.00073341|-0.00051062|0.00149010|0.00073419|-0.00004038|0.00036980|-0.00016775|0.00046814|-0.00028942|-0.00006058|-0.00049624|0.00026887|-0.00006569|0.00022909|-0.00009130|0.00005950|0.00000191|-0.00031436|-0.00077540|0.00001543|-0.00001305|0.00034642|-0.00022292|-0.00000598|-0.00094186|0.00210080|-0.00751725|0.00023620|0.00100613|0.00028223|0.00436549|0.02344146|0.06357923|-0.21309003|-0.05949886|0.13153747|0.00843028|0.00408849|-0.00672010|0.00013750|-0.00100301|-0.00183628|-0.00003212|0.00044739|-0.00117491|-0.00031012|0.00041555|0.00119247|0.00028614|-0.00117641|-0.00025273|-0.00008959|0.00027275|-0.00003566|-0.00006049|0.00017361|0.00014115|0.00011400|0.00002993|-0.00002057|-0.00000967|0.00005739|-0.00001577|-0.00019641|-0.00067244|0.00119716|-0.00019915|-0.00175207|-0.00032330|-0.00138057|-0.00098448|0.00021988|0.22664101|-0.06002512|-0.08427589|0.05402610|0.00810268|0.00278725|-0.00601809|-0.00164479|0.00065389|-0.00151443|0.00072882|-0.00009766|0.00067667|0.00009860|-0.00004540|-0.00063435|0.00000111|0.00033862|0.00021722|-0.00008382|-0.00003262|-0.00005244|-0.00000609|0.00007869|-0.00013050|0.00005736|-0.00007096|0.00003498|-0.00007297|0.00003915|0.00002048|0.00067824|-0.00002449|0.00023582|-0.00029851|-0.00161236|-0.00013793|-0.02855048|-0.00928026|0.02455021|0.07000475|0.08748690|0.12838311|0.05227154|-0.17083508|0.02775903|0.01085995|-0.02058345|-0.00353890|-0.00212972|-0.00596022|-0.00106899|0.00134654|-0.00132940|-0.00004346|-0.00123278|0.00141953|0.00039403|0.00097647|-0.00060288|0.00011192|-0.00050367|0.00031734|0.00000918|-0.00003692|-0.00013131|-0.00020641|-0.00026089|0.00010908|-0.00015840|-0.00004775|0.00008599|0.00201455|0.00095882|0.00000738|-0.00006199|0.00094499|0.00126319|-0.00305962|0.00009218|0.00248491|-0.14362163|-0.05772889|0.18345144|-0.28429640|0.10434745|-0.07305186|-0.00511283|0.00235023|-0.00086712|0.00059261|-0.00043560|0.00014124|-0.00038242|0.00060081|-0.00097922|-0.00157328|-0.00001207|0.00216748|0.00051848|0.00092342|0.00011184|-0.00029423|-0.00018083|0.00004373|0.00028675|0.00122342|-0.00115935|-0.00038274|-0.00027935|-0.00025563|0.00025083|-0.00012571|0.00015900|-0.00026999|0.00062907|-0.00014021|-0.00011608|-0.00068636|-0.00039929|0.00528747|-0.00109071|0.00207825|-0.02097829|0.01174775|-0.00771875|0.30602480|0.10453208|-0.10808516|0.03451432|-0.00975558|0.00521965|-0.00115506|0.00045173|-0.00005714|0.00063325|0.00022154|-0.00010455|0.00076700|0.00040668|-0.00096962|-0.00148457|0.00074904|0.00076961|-0.00063035|-0.00004869|-0.00026575|0.00018210|0.00035997|-0.00182183|0.00004929|-0.00015561|0.00023753|-0.00002859|0.00001624|-0.00001754|0.00007348|-0.00042066|0.00040797|0.00061054|-0.00006094|-0.00024400|-0.00012982|0.03453647|-0.01453925|0.01033638|-0.01126645|0.00591823|-0.00535705|-0.11903783|0.11613650|-0.06957871|0.03320262|-0.08438411|-0.03215593|0.01841888|-0.00604615|0.00006688|-0.00001267|0.00229323|-0.00024365|0.00095753|-0.00206193|0.00037718|-0.00010179|0.00129623|0.00118911|-0.00175593|-0.00053447|-0.00031459|0.00031903|-0.00011630|0.00004276|-0.00007664|-0.00047303|-0.00043619|-0.00045073|-0.00020166|0.00026585|-0.00010673|0.00004890|0.00038928|0.00043614|0.00070663|0.00010185|-0.00007692|0.00025892|0.00284681|-0.00041400|0.00072744|0.02009559|-0.01261602|0.00866496|0.07901142|-0.03501866|0.08586997|-0.00790292|0.00526471|-0.00379717|-0.24866176|0.12719890|-0.04095720|-0.02413888|0.01524380|-0.00519102|-0.00101898|-0.00273602|0.00455320|0.00041046|0.00055824|0.00000710|0.00013940|-0.00086047|0.00019966|-0.00015107|0.00035368|-0.00012428|0.00009210|-0.00008566|-0.00005862|-0.00009343|-0.00188749|0.00041264|0.00035491|0.00000727|-0.00020479|0.00683452|-0.00787734|0.00093434|0.00122398|0.00016398|-0.00036546|0.00003206|-0.00062466|0.00022407|0.00074810|-0.00012183|-0.00033379|0.00114104|-0.00086988|-0.00204707|0.26910765|-0.00677532|0.00433017|-0.00281827|0.12772719|-0.14225894|0.03036624|-0.01365249|0.00702351|-0.00041654|-0.00115959|-0.00055297|0.00117504|0.00004743|0.00030809|0.00005129|-0.00036963|-0.00051565|0.00016311|0.00018704|0.00016648|0.00001193|-0.00027422|0.00043584|-0.00026138|-0.00514830|-0.00583930|-0.00167343|0.00163515|-0.00091015|0.00010728|0.03217530|-0.02778094|0.00487292|-0.00041499|0.00280338|-0.00019883|-0.00068601|0.00119049|0.00027973|0.00032100|-0.00003001|0.00060287|-0.00068479|0.00097158|-0.00200370|-0.13289728|0.15793450|-0.03431562|0.01965995|-0.01209004|-0.04490829|0.03240659|-0.06868026|0.02463005|-0.01450487|0.00252249|0.00222111|0.00201932|-0.00335607|-0.00008793|-0.00014582|0.00048591|0.00019983|0.00011073|-0.00033182|0.00003451|-0.00011712|0.00018326|0.00022449|-0.00001522|-0.00035435|-0.00070661|-0.00141831|0.00054237|0.00026242|-0.00005473|0.00007494|0.00449162|-0.00697254|0.00060077|-0.00026385|0.00030073|-0.00031952|0.00036651|-0.00001886|0.00202758|0.00069661|0.00062070|0.00122078|-0.00141986|-0.00219526|-0.00787467|0.04630115|-0.02799403|0.08327417|-0.00275562|-0.00201545|0.00132673|0.00945120|-0.01263724|0.02033793|-0.09800639|0.05644485|-0.07085565|-0.00950125|0.02155321|-0.02951811|-0.00479807|0.00299596|0.00176258|-0.00121894|-0.00193169|0.00070906|-0.00022185|0.00125538|-0.00061073|-0.00009099|0.00005709|0.00004692|-0.00024842|0.00020179|-0.00009831|0.00015706|-0.00007300|-0.00000311|-0.00059135|0.00029783|0.00156507|-0.00049423|-0.00054764|-0.00047734|0.00006107|0.00018397|-0.00011789|0.00019320|0.00032655|0.00107619|0.00010157|-0.00008972|0.00018276|0.00155086|-0.00010171|0.00024656|0.10767663|-0.00186528|-0.00088040|-0.00032915|0.00595548|0.00027073|0.00761650|0.05776555|-0.14361911|0.14236499|0.00422175|-0.00388775|0.00847277|0.00287404|0.01189518|0.00218156|-0.00170601|0.00087244|0.00012006|0.00009828|0.00020054|-0.00062490|-0.00008081|0.00014349|-0.00004949|0.00003004|0.00027905|0.00002103|0.00005817|-0.00000868|-0.00006639|-0.00014677|0.00001015|0.00045272|-0.00035999|-0.00025476|-0.00038460|0.00002056|0.00002012|-0.00002796|0.00025761|0.00015745|0.00043197|0.00005748|-0.00008195|0.00001231|-0.00045259|0.00127748|-0.00069033|-0.06580740|0.14017426|0.00291366|0.00173375|-0.00105954|-0.00777130|0.01141981|-0.01165916|-0.07944536|0.14331495|-0.23862481|0.00601334|-0.00125429|0.00200347|0.00132575|0.00585134|0.00357163|-0.00072157|0.00020024|0.00021134|-0.00009924|0.00024980|-0.00049197|-0.00000583|0.00004000|-0.00006961|0.00017335|-0.00007052|-0.00007637|-0.00014061|0.00005589|0.00002519|0.00057990|-0.00097550|-0.00215786|0.00046282|0.00082188|0.00042637|-0.00007329|-0.00025227|-0.00009272|-0.00007188|-0.00036671|-0.00114046|-0.00008083|-0.00002550|0.00025794|0.00009952|-0.00063458|0.00114551|0.07679403|-0.15533505|0.24796167|-0.00013870|-0.00023316|-0.00027844|-0.00242498|0.00414244|-0.00255048|-0.01854685|-0.01381702|0.03034319|-0.15769025|-0.06621027|0.12566721|0.00994707|0.01960712|-0.02139761|-0.00026624|-0.00336080|-0.00329186|-0.00076597|0.00167569|0.00063486|-0.00011729|0.00024749|0.00012873|-0.00018891|0.00007101|-0.00009142|0.00017151|-0.00012583|0.00001026|0.00021573|0.00086058|0.00017508|-0.00007649|-0.00042664|-0.00006460|0.00002217|0.00004536|0.00004867|0.00004717|0.00002108|0.00023532|0.00010615|0.00003574|0.00011249|-0.00140973|-0.00044600|0.00098460|-0.00055972|-0.00105457|-0.00044939|0.16953692|-0.00059079|-0.00040135|0.00104349|0.00197598|0.00918974|0.00545368|0.00925392|0.00755028|-0.00291862|-0.06676478|-0.09950972|0.09484489|-0.00565448|-0.01493378|0.02460286|0.00157994|0.00587592|0.00237832|0.00076691|-0.00269763|-0.00024447|0.00003447|-0.00001158|-0.00010518|0.00040040|-0.00001001|0.00023677|-0.00014643|0.00002986|-0.00022518|0.00144971|-0.00050917|-0.00187267|0.00040024|0.00089259|0.00012325|-0.00007704|-0.00004414|-0.00003429|0.00006029|0.00005088|0.00014713|-0.00008720|0.00001517|-0.00017239|-0.00023511|-0.00020614|0.00039714|-0.00087120|-0.00563331|-0.00513153|0.05847130|0.10041176|-0.00076038|-0.00026813|0.00074023|0.00069119|0.00612167|0.00531058|0.00192475|0.00257641|0.00397976|0.12434324|0.09645894|-0.22583136|0.00617710|0.01983087|-0.01490409|-0.00114319|-0.00542914|-0.00313192|-0.00083157|0.00223988|0.00030647|-0.00009162|0.00017069|0.00010429|0.00008896|0.00003559|-0.00014506|-0.00001374|-0.00004193|0.00004236|0.00100753|-0.00022201|-0.00120687|0.00031348|0.00055420|0.00005358|-0.00001253|-0.00007622|-0.00001965|0.00010820|0.00003301|0.00018562|-0.00005249|0.00002098|-0.00000764|-0.00017316|0.00003634|0.00019621|-0.00174445|-0.00548573|-0.00138430|-0.12966363|-0.11755335|0.23512103|0.00009542|0.00004970|-0.00002109|0.00011649|-0.00034794|-0.00008969|0.00147008|0.00135922|-0.00401670|-0.02149167|-0.00545506|0.00468705|-0.46187129|-0.13157890|0.01300956|-0.00431167|-0.00029447|0.00129328|0.00292249|0.00392206|-0.00168482|0.00214083|0.00069704|-0.00075363|-0.00001472|0.00005249|0.00006169|-0.00002106|0.00004197|-0.00005720|0.00007025|-0.00012251|-0.00008030|0.00000697|0.00006274|0.00001116|-0.00003892|0.00005332|0.00002820|0.00001587|0.00002229|-0.00002432|-0.00016934|-0.00005179|0.00009333|0.00002268|0.00000486|0.00001998|-0.00082596|0.00069707|0.00035184|0.00211340|0.00036410|-0.00024879|0.47924598|-0.00006178|0.00014585|-0.00011392|-0.00031705|0.00019921|0.00025078|0.00070097|-0.00186908|0.00332386|0.02641095|0.00660280|-0.00157437|-0.11599384|-0.10148893|0.03216328|-0.04858895|-0.01593355|0.00517755|0.00025664|0.00332453|-0.00345582|0.00291697|-0.00467982|0.00255079|0.00081681|0.00034323|0.00019949|-0.00000951|0.00011852|-0.00026698|-0.00013742|-0.00014039|-0.00008023|0.00006648|0.00008233|-0.00002735|0.00008223|-0.00009634|-0.00000872|0.00006336|-0.00008182|-0.00003584|0.00011710|0.00004473|0.00011341|0.00007867|0.00003080|-0.00006338|0.00096820|-0.00064446|0.00013712|0.00082546|-0.00034788|0.00116985|0.12972403|0.11698741|-0.00027481|-0.00006303|-0.00023232|0.00022189|-0.00013521|-0.00036670|-0.00038176|0.00302410|-0.00360040|-0.03178638|-0.00990047|0.00131324|0.03380472|0.04471422|-0.03932287|0.01404989|-0.00101765|0.00248773|-0.00054664|-0.00059612|-0.00493732|-0.00168308|0.00405192|0.00264282|-0.00001088|0.00019931|-0.00026237|0.00026372|-0.00008677|0.00008821|-0.00019717|0.00048015|0.00041078|0.00004917|-0.00037370|-0.00010287|0.00014721|-0.00015698|-0.00005712|0.00005321|-0.00010071|0.00011352|0.00033026|0.00015218|0.00017607|-0.00000430|-0.00007163|0.00007816|-0.00036746|0.00154746|0.00085621|-0.00023959|-0.00095811|0.00095783|-0.01282843|-0.04177420|0.03770028|0.00009500|0.00014479|-0.00004987|-0.00024846|-0.00005020|0.00015367|0.00037910|-0.00042925|0.00070600|-0.00015073|0.00084966|-0.00146707|0.00545679|-0.00450054|0.00328275|-0.04186488|-0.03171296|0.00905497|-0.34030491|-0.15426372|0.03855405|-0.00313159|0.00507787|-0.00415658|-0.00089418|-0.00067586|0.00133970|-0.00022964|0.00018186|-0.00026104|0.00001288|-0.00042442|-0.00055012|-0.00001358|0.00023553|0.00006141|-0.00002183|0.00004495|0.00003825|0.00004667|-0.00001388|-0.00007382|-0.00005699|-0.00007151|0.00002530|0.00005253|0.00005174|-0.00001232|0.00022885|-0.00002796|0.00000838|0.00002488|-0.00020581|0.00008280|0.00067000|0.00388132|-0.00114513|0.37962243|0.00006021|-0.00004136|0.00003462|0.00008898|-0.00002613|0.00000477|-0.00011104|0.00006832|-0.00012854|0.00100810|-0.00001705|-0.00010776|0.00187851|0.00065021|-0.00415040|0.03475587|0.00301465|0.00260676|-0.21944794|-0.16500578|0.03231382|0.00008229|0.00089571|0.00476487|0.00050982|0.00117121|0.00028825|0.00005167|-0.00007736|-0.00012099|0.00001977|-0.00001794|-0.00016510|-0.00017774|0.00000200|0.00003539|-0.00001977|0.00005167|-0.00002592|-0.00002581|-0.00001224|0.00002860|-0.00004810|-0.00000349|-0.00005956|-0.00004615|0.00001349|0.00000046|-0.00007701|0.00004847|-0.00000717|-0.00021757|0.00028831|-0.00025986|0.00095634|-0.00149460|0.00113966|0.18169257|0.15930962|0.00018225|-0.00002495|0.00002525|-0.00012741|-0.00006757|0.00013375|0.00030871|-0.00019739|0.00020686|-0.00006721|0.00002364|-0.00245458|-0.00021820|-0.00453950|-0.00788695|-0.01495783|-0.00278263|0.00395972|0.06275353|0.03748199|-0.05054136|-0.00089891|0.00452297|0.01556728|0.00193853|0.00081989|-0.00064391|0.00033366|-0.00011580|-0.00011266|-0.00006907|0.00016727|0.00052858|0.00013172|0.00003397|-0.00018832|-0.00001972|0.00000269|-0.00000903|0.00000387|0.00001032|-0.00006140|-0.00002188|-0.00001543|-0.00001071|0.00000745|-0.00003590|-0.00006135|0.00008610|0.00019995|0.00014559|-0.00030300|0.00025354|-0.00024637|0.00004278|0.00148185|0.00170582|-0.04553063|-0.03612509|0.04005156|0.00026632|0.00021326|0.00000879|0.00005051|-0.00048765|0.00020288|0.00016803|-0.00014459|0.00019947|-0.00045625|0.00067174|-0.00085128|-0.00727203|-0.00168804|0.00048750|0.00685413|-0.03758027|0.00343006|-0.00164679|-0.00062921|0.00118272|-0.07034704|0.07502432|-0.00743499|-0.00956263|0.02486163|-0.00380570|0.00025502|0.00000133|0.00144712|-0.00112641|-0.00043380|-0.00449042|0.00002409|-0.00022886|0.00036523|-0.00005875|0.00007514|0.00003561|0.00001837|-0.00003362|-0.00002587|-0.00018890|0.00012564|0.00005006|0.00003256|0.00001344|-0.00002677|0.00006819|-0.00002312|-0.00001178|0.00008029|-0.00007284|0.00001952|-0.00001816|-0.00161996|0.00116302|0.00072729|0.00039557|-0.00027250|0.08524785|-0.00027977|-0.00005062|-0.00012654|-0.00018367|0.00010825|-0.00010583|0.00006956|0.00002163|0.00004668|-0.00020823|0.00036276|-0.00048190|-0.00416036|0.00035574|0.00012850|0.00578557|-0.02274033|0.00241045|0.00351742|0.00262758|-0.00076844|0.06477511|-0.34122030|0.03055676|0.00125400|0.00077162|-0.00078292|-0.00095782|0.00132581|-0.00161858|-0.00065383|0.00037546|0.00032943|-0.00003060|0.00019330|0.00010071|0.00010702|-0.00006281|0.00003768|0.00004356|-0.00000671|-0.00001747|0.00020195|-0.00005482|0.00013961|0.00003770|0.00000760|0.00004031|0.00003001|-0.00002181|0.00002185|0.00004808|-0.00004538|0.00004554|-0.00017784|-0.00084929|0.00062765|0.00033414|0.00134511|0.00027470|-0.07122960|0.36642623|-0.00060750|-0.00043788|-0.00029115|0.00002162|-0.00022158|-0.00034555|0.00005350|0.00001815|0.00002888|0.00001689|-0.00026543|0.00007965|0.00158639|0.00040134|0.00096271|0.00091081|0.01181386|-0.00178054|-0.00220625|-0.00073364|-0.00019518|-0.00610193|0.02918480|-0.06409338|-0.00762439|0.02648807|-0.00198238|-0.00143938|0.00018030|0.00082165|-0.00146779|-0.00056202|-0.00391848|-0.00010253|-0.00003740|0.00050489|0.00030623|-0.00021160|0.00011642|0.00001008|0.00002958|0.00001200|0.00061336|-0.00014835|0.00029649|0.00004482|-0.00001492|0.00010114|-0.00003097|-0.00004354|0.00001161|0.00002216|-0.00001212|0.00001694|0.00010508|0.00058918|0.00008836|-0.00027192|-0.00026025|-0.00033715|0.01013437|-0.03153834|0.06418931|0.00090168|0.00104023|0.00021715|-0.00006852|0.00031511|0.00017350|0.00003814|-0.00015196|0.00012986|-0.00013532|0.00026747|-0.00007866|0.00052970|-0.00022027|-0.00124746|-0.01365107|0.01325764|0.03202204|-0.00352155|-0.00137268|-0.00008447|-0.09216816|0.03206855|0.09094237|0.01309774|-0.01075406|-0.02622508|-0.00430958|0.00132946|-0.00310799|0.00087997|0.00028692|0.00052627|-0.00004996|-0.00014855|-0.00005349|-0.00036293|0.00017136|-0.00003412|-0.00016226|0.00006489|0.00012507|-0.00020129|0.00038597|-0.00019185|-0.00002319|-0.00000938|-0.00006205|0.00002553|0.00000236|0.00000085|-0.00002212|0.00001709|-0.00000618|-0.00011112|-0.00011013|-0.00059979|-0.00037931|-0.00128458|-0.00324469|-0.00261064|0.00208371|0.00671867|0.10417077|0.00040750|-0.00196229|-0.00031158|-0.00031459|0.00003062|0.00033719|-0.00008766|-0.00017709|0.00013284|-0.00018017|0.00032555|0.00007080|0.00057384|-0.00053375|-0.00118603|-0.00668461|0.00804889|0.02051546|-0.00072359|0.00020405|-0.00014910|0.03157079|-0.08881157|-0.08102329|-0.00243652|0.00169343|0.00631266|0.00092094|0.00011894|0.00003991|0.00036686|0.00084601|-0.00030820|0.00018771|-0.00046308|0.00014095|0.00004814|0.00000400|-0.00005745|-0.00005747|0.00008529|-0.00008277|0.00070940|-0.00346231|-0.00030604|-0.00005267|0.00008398|-0.00019622|0.00004223|0.00002975|-0.00003344|0.00001707|0.00000011|-0.00001708|0.00003849|-0.00015543|-0.00062700|-0.00011063|-0.00014686|-0.00120714|0.01237159|-0.00926337|-0.03389642|-0.03597669|0.09219987|-0.00131327|-0.00136700|-0.00042663|-0.00051828|0.00058190|-0.00060784|0.00011821|0.00014599|-0.00013036|0.00017555|-0.00020956|0.00003207|0.00027580|0.00053568|0.00028551|0.00331661|-0.00297090|-0.00608517|0.00005487|0.00066572|0.00063479|0.08648265|-0.07788399|-0.28004486|0.00971928|-0.01014729|-0.02336734|-0.00480966|0.00203324|-0.00290045|0.00162636|-0.00050230|-0.00037835|-0.00007485|-0.00008095|0.00097999|0.00060294|-0.00048124|0.00020042|0.00005565|0.00012266|0.00002429|0.00140527|-0.00138150|0.00088847|0.00003328|0.00005821|0.00018700|-0.00006859|-0.00005056|0.00006328|-0.00005672|0.00001887|0.00001240|0.00011942|0.00027338|0.00011349|0.00037794|0.00023124|0.00021298|-0.00195510|0.00009576|0.00563896|-0.09524872|0.09151392|0.30404783|0.00003897|0.00025120|-0.00011537|-0.00118423|0.00038321|0.00056083|-0.00018730|-0.00008285|0.00020950|-0.00014916|0.00002528|-0.00010423|-0.00001610|-0.00012162|0.00015716|0.00005614|-0.00005473|-0.00050428|-0.00012186|0.00005325|0.00018841|-0.00269042|-0.00330430|0.00100440|0.00459494|-0.00005127|-0.00137751|-0.22190788|0.16040432|0.02533678|0.00446041|0.00649788|-0.00369353|0.00195631|-0.00121595|-0.00077088|0.00003976|0.00001679|0.00012014|-0.00001734|-0.00000929|0.00003520|0.00002773|-0.00002214|0.00004029|0.00006331|0.00039639|0.00007474|0.00000996|-0.00001688|-0.00001826|0.00002475|-0.00004156|-0.00002562|-0.00001598|-0.00002825|0.00002847|-0.00005271|0.00000621|-0.00003425|0.00096636|-0.00071849|0.00029797|0.00024625|-0.00022847|0.00031696|0.22542693|0.00001545|-0.00000690|0.00001184|-0.00040474|0.00068740|0.00015275|-0.00034169|0.00000870|0.00003443|0.00025663|-0.00042582|0.00017320|-0.00018303|0.00042279|-0.00002411|-0.00010522|-0.00054755|-0.00122289|-0.00061341|0.00028836|0.00032150|-0.00390305|-0.00309352|0.00337775|0.01855793|-0.00937434|-0.00078218|0.15760726|-0.19850443|-0.03826681|0.00205943|0.00742528|-0.00620747|0.00311667|-0.00189292|-0.00175713|-0.00001790|-0.00004091|-0.00001206|-0.00000541|0.00002478|0.00007832|-0.00002677|-0.00000631|-0.00001412|0.00001892|0.00016911|0.00005284|-0.00002145|0.00000663|0.00001993|-0.00004720|-0.00002764|0.00001300|-0.00001819|-0.00005888|-0.00007877|-0.00010074|0.00002099|0.00002190|0.00008568|-0.00009967|-0.00044430|0.00033459|0.00031076|0.00049205|-0.17675794|0.20205128|0.00004054|-0.00005871|0.00015730|0.00212990|-0.00084687|0.00001349|0.00020386|0.00019594|-0.00029231|0.00019810|-0.00012994|0.00026609|0.00002709|0.00045949|-0.00031071|-0.00006118|-0.00085024|0.00063557|0.00015674|0.00029446|0.00000917|0.00362343|0.00175454|-0.00021013|0.02347755|-0.02221359|-0.00002070|0.02088250|-0.03400336|-0.07079399|-0.00626659|-0.00687894|-0.00105203|-0.00039106|0.00083300|0.00053385|-0.00005675|0.00000506|-0.00009190|0.00001522|0.00000563|-0.00002755|-0.00006332|0.00003537|-0.00006432|-0.00011461|-0.00074187|-0.00013413|-0.00003961|-0.00002892|0.00003097|-0.00004498|0.00007506|-0.00000203|0.00001057|0.00002663|-0.00003554|0.00007716|0.00005381|-0.00001758|-0.00055753|0.00066810|-0.00069193|-0.00020950|0.00026045|-0.00001884|-0.02618885|0.04471055|0.06415656|-0.00006241|-0.00002696|0.00001404|0.00069002|-0.00042725|-0.00002486|0.00032889|0.00011771|-0.00003684|-0.00026265|0.00036281|-0.00009679|-0.00009152|-0.00042077|0.00015806|0.00061376|0.00047903|0.00122838|0.00025708|-0.00018919|-0.00006461|0.00594976|0.00423864|-0.00293802|0.00450313|0.00199108|-0.00078965|-0.21053613|0.02898991|-0.15943496|-0.00285569|-0.00299013|0.00324481|-0.00032377|0.00062159|0.00059566|0.00000935|-0.00002094|-0.00001158|-0.00000647|0.00000913|0.00001426|0.00003550|0.00003594|0.00000106|-0.00005436|-0.00027836|-0.00006314|0.00000887|-0.00011067|0.00002286|-0.00003470|-0.00004721|0.00002178|0.00000307|-0.00003347|0.00000540|0.00003239|-0.00009540|-0.00010128|-0.00025704|0.00022874|0.00020962|-0.00074985|-0.00001542|-0.00066704|-0.01183631|0.00102436|-0.01710622|0.21399292|-0.00003015|-0.00011177|0.00003236|0.00048190|-0.00029788|-0.00043740|0.00032353|0.00017912|-0.00002367|-0.00015783|0.00027452|-0.00003872|-0.00010071|-0.00012865|0.00004717|0.00082305|-0.00002073|0.00115122|0.00008593|0.00004458|0.00016583|0.00677533|0.00283088|-0.00620504|-0.01487182|0.00755662|-0.01677887|0.03200034|-0.05927392|0.01385268|-0.00397895|-0.00415493|0.00149510|-0.00123781|0.00069233|0.00112982|0.00000176|-0.00000041|-0.00002380|-0.00001065|-0.00000064|0.00000878|0.00004023|0.00003411|0.00000382|-0.00002285|-0.00017246|-0.00003857|-0.00001268|-0.00009941|0.00001706|-0.00001838|-0.00001938|-0.00000048|-0.00000398|-0.00005313|-0.00001997|0.00003667|-0.00004773|-0.00012064|-0.00044426|0.00064373|-0.00024219|-0.00147332|0.00048133|-0.00142953|0.01494095|0.00231880|0.01624260|-0.03363936|0.04975231|-0.00002209|0.00025828|-0.00010534|-0.00021452|0.00011424|0.00068691|-0.00007051|-0.00009280|0.00012232|-0.00022572|0.00020553|-0.00033074|-0.00003451|-0.00042645|0.00032485|0.00052548|0.00078793|-0.00172698|-0.00083527|-0.00010393|0.00014336|-0.00194038|-0.00725519|0.00007121|-0.02302036|0.00349164|-0.01530443|-0.15547731|0.00921604|-0.21797257|-0.00015538|0.00513365|-0.00144177|0.00143450|-0.00063421|-0.00050391|0.00006683|-0.00000218|0.00010962|-0.00000293|-0.00001323|-0.00002023|0.00007131|0.00001802|0.00008121|0.00003134|0.00003284|0.00001458|0.00002907|-0.00003506|0.00000115|0.00002546|-0.00006981|0.00000448|-0.00001897|-0.00001284|0.00007176|-0.00015000|-0.00000174|0.00015172|0.00052852|-0.00015417|0.00040899|-0.00065294|-0.00009393|-0.00059358|0.00426571|-0.00083830|0.00753064|0.17488198|-0.00872757|0.22775155|0.00037503|-0.00220473|0.00119895|-0.00519715|0.00086859|-0.00971172|0.00046058|0.00035388|-0.00025945|-0.00062829|0.00057830|-0.00022415|-0.00001348|-0.00073626|0.00054706|0.00080794|0.00104373|-0.00069280|-0.00061214|-0.00027735|0.00010609|-0.00204617|0.00499152|0.00205908|-0.01906007|0.00288219|-0.02616778|0.00027945|-0.00126063|-0.00062365|-0.13999971|0.00746081|-0.13118579|0.01294893|-0.00182069|0.03062606|-0.00008594|-0.00017709|-0.00075602|0.00008075|-0.00004468|-0.00011005|0.00002832|0.00014849|0.00020928|0.00159581|0.00047550|0.00106219|-0.00013322|-0.00038660|0.00013448|-0.00004009|-0.00011440|-0.00003412|-0.00002070|-0.00002868|0.00008716|-0.00012345|-0.00010116|0.00007054|-0.00120197|0.00010785|-0.00092610|0.00039887|-0.00028759|0.00035967|0.00041562|-0.00023636|0.00026995|0.00081441|0.00059192|0.00109132|0.15224629|-0.00201709|-0.00613433|0.00161449|-0.01795469|-0.00334576|-0.03329264|0.00086587|0.00104758|-0.00022804|-0.00010114|0.00007287|0.00007815|0.00009708|0.00020533|0.00028141|-0.00022024|-0.00091567|0.00045042|0.00053887|0.00014380|0.00007381|0.00298881|-0.00217019|-0.00198414|0.01687610|-0.00137938|0.02062612|0.00046761|0.00005752|0.00104882|0.00566041|-0.06075675|0.00921028|0.00466479|0.00005123|0.01592385|-0.00042942|-0.00066630|-0.00189634|0.00031011|0.00027084|0.00020365|-0.00024568|0.00002890|-0.00023521|-0.00025675|0.00123487|-0.00113959|-0.00026337|-0.00034876|0.00018566|-0.00008233|-0.00009040|-0.00010643|0.00001781|0.00001128|-0.00001312|0.00010345|0.00005304|-0.00012736|0.00058998|-0.00003276|0.00062430|-0.00043464|0.00002709|-0.00010385|-0.00032420|0.00027696|-0.00000091|0.00018006|-0.00042421|-0.00083808|-0.00982663|0.07314873|0.00015111|-0.00157144|0.00122065|-0.00452444|-0.00094066|-0.00609888|0.00057875|-0.00011905|0.00021220|-0.00031874|0.00010818|0.00017320|-0.00006184|-0.00006056|0.00011405|-0.00000586|0.00007485|-0.00003450|-0.00005937|-0.00000929|0.00009499|0.00090735|-0.00098179|0.00073583|0.00185476|-0.00181684|0.00287502|0.00191092|-0.00114269|0.00025380|-0.12570219|0.01430243|-0.26043292|-0.00907781|0.00204783|-0.03114126|-0.00023024|-0.00018502|-0.00046863|0.00001517|0.00023099|0.00022783|0.00000271|0.00006237|0.00009721|0.00074763|-0.00042223|0.00058266|-0.00029354|-0.00024613|0.00022582|-0.00003196|-0.00001745|-0.00000940|0.00000835|-0.00000982|0.00000398|-0.00000164|-0.00002674|-0.00007276|0.00014772|0.00005906|0.00024660|0.00011179|-0.00002145|0.00016744|0.00015995|0.00005456|0.00052657|0.00085123|-0.00020749|0.00069919|0.12871908|-0.01277725|0.29155757|0.00014545|0.00037779|0.00038504|-0.00194071|0.00006935|0.00388784|0.00005356|-0.00099689|-0.00008860|0.00031395|-0.00025943|0.00037742|-0.00003067|0.00042278|-0.00038004|-0.00054854|-0.00050946|0.00022887|0.00030075|0.00013921|0.00002396|-0.00041599|-0.00000999|-0.00028022|0.00019689|-0.00104875|-0.00256905|0.00096658|0.00076739|0.00056711|-0.01498028|-0.02614732|-0.00739381|-0.09332118|-0.13199127|-0.04344416|0.00008087|0.00007059|0.00003238|-0.00006257|-0.00014762|-0.00042017|0.00011347|0.00006848|-0.00010621|0.00011662|-0.00025381|0.00013429|-0.00012599|-0.00006184|0.00004799|0.00001263|0.00010410|0.00004072|0.00000594|0.00000387|-0.00008036|0.00005342|0.00004704|-0.00003737|-0.00015570|0.00005915|0.00000285|-0.00005048|-0.00009362|0.00015764|-0.00009270|-0.00026301|0.00002221|-0.00001345|-0.00001980|-0.00001681|0.00145857|0.00093106|-0.00059124|0.11789851|0.00017180|0.00051877|0.00020394|-0.00253620|0.00059814|0.00345349|-0.00043587|-0.00080119|-0.00074944|0.00024913|-0.00026584|0.00054019|-0.00014292|0.00027992|-0.00034693|0.00004013|-0.00042343|0.00013551|-0.00010066|0.00017504|-0.00009016|0.00007306|0.00002862|0.00009964|0.00115705|0.00135924|-0.00022979|-0.00005893|0.00028204|-0.00003688|0.00170617|-0.01221947|-0.00859294|-0.18743825|-0.37684773|-0.11075495|-0.00004460|-0.00003508|-0.00002068|0.00002489|0.00001787|0.00020055|-0.00017619|-0.00009727|-0.00000672|0.00021062|0.00021843|-0.00006006|-0.00011578|-0.00005813|0.00016678|-0.00009609|0.00016176|0.00011157|0.00001061|0.00001553|-0.00003818|0.00002471|-0.00002553|0.00001823|0.00005184|0.00000569|0.00001956|-0.00000428|-0.00003192|-0.00003772|-0.00005281|-0.00005509|0.00012265|-0.00002790|0.00009022|0.00002468|0.00064454|0.00030670|0.00075583|0.17822156|0.37873984|0.00035376|-0.00063580|-0.00081800|0.00484199|0.00105956|-0.00505533|0.00048881|0.00169894|0.00088850|-0.00023648|0.00039700|-0.00066165|0.00009800|-0.00035238|0.00050787|0.00017062|0.00049099|-0.00028664|-0.00005508|-0.00017838|0.00006598|-0.00009372|-0.00004733|-0.00017972|-0.00021600|0.00077022|0.00065874|-0.00006917|-0.00039871|-0.00000600|0.01566305|0.03044910|0.01103880|-0.05847116|-0.10207078|-0.11487658|-0.00024858|-0.00012407|0.00027957|-0.00057518|-0.00009235|0.00064121|-0.00001052|0.00002635|0.00008038|-0.00020800|-0.00027952|-0.00003468|0.00011756|0.00005748|-0.00018610|0.00005746|-0.00021670|-0.00013974|-0.00000585|-0.00001311|0.00005764|-0.00003928|-0.00000131|-0.00000226|-0.00011564|0.00003077|0.00006527|-0.00006950|-0.00005769|0.00007102|-0.00011787|0.00002796|-0.00010549|-0.00000949|0.00011582|-0.00034510|-0.00083811|0.00019685|0.00061509|0.05565996|0.10990560|0.11813412|0.00055714|-0.00069374|-0.00100036|0.00064913|0.00059370|-0.00079908|-0.00007436|0.00030098|-0.00014134|0.00018987|-0.00023838|0.00023308|0.00012578|0.00044418|-0.00017275|-0.00065919|-0.00077106|-0.00006567|0.00048367|0.00011425|-0.00003791|-0.00056446|0.00023597|0.00087387|0.00136162|0.00058248|0.00090927|-0.00012901|0.00026893|-0.00010360|0.01463424|-0.00364669|0.03114669|-0.14457844|0.00359248|-0.19836117|-0.00023341|0.00011176|0.00013330|-0.00016397|-0.00081053|0.00030831|-0.00049194|-0.00022322|-0.00002710|-0.00006428|0.00011681|-0.00008423|0.00003903|0.00006209|-0.00003942|-0.00002064|0.00003040|-0.00001777|0.00001112|0.00001600|-0.00005834|0.00007005|0.00009928|0.00004480|0.00014331|-0.00008334|-0.00027565|-0.00171130|-0.00000486|-0.00048587|-0.00005546|-0.00003079|-0.00003462|-0.00015480|-0.00007909|-0.00011384|-0.00274818|-0.00213583|0.00473235|-0.00997897|0.00864439|-0.01607157|0.14336347|-0.00159798|-0.00040753|0.00104831|0.00063415|0.00008405|0.00220703|-0.00045233|-0.00027916|-0.00054310|-0.00015784|0.00017524|-0.00012956|0.00001190|-0.00058502|-0.00005902|0.00034367|0.00079599|-0.00010584|-0.00018688|-0.00025570|-0.00000288|0.00007214|0.00019220|0.00044081|-0.00061813|0.00005464|-0.00088323|-0.00023259|-0.00015431|-0.00010278|0.01296479|-0.00204805|0.00850349|0.01656944|-0.06615940|0.10079905|0.00059874|0.00041878|-0.00052358|-0.00011759|-0.00233877|-0.00171862|0.00016886|0.00002702|-0.00017553|-0.00010973|0.00006679|0.00001614|0.00020825|0.00015278|-0.00014952|0.00006747|0.00002113|0.00004182|-0.00002347|-0.00001261|0.00007494|-0.00007181|-0.00001674|0.00004651|0.00013466|-0.00012263|-0.00027914|0.00031516|0.00051801|-0.00012223|0.00005526|0.00012215|0.00000998|0.00004405|-0.00009333|0.00001666|-0.00264448|-0.00067225|0.00285983|-0.01947955|0.00806288|-0.04075852|-0.00649618|0.06245383|0.00019302|-0.00023724|-0.00005635|0.00017970|-0.00027986|0.00036593|0.00011016|-0.00008941|0.00021609|-0.00019617|0.00022821|-0.00020565|-0.00009650|-0.00038802|0.00017072|0.00061629|0.00067750|0.00024626|-0.00037154|-0.00010781|-0.00000182|0.00014072|-0.00079769|-0.00015286|-0.00109221|-0.00056044|0.00053500|-0.00003737|-0.00023540|0.00000500|-0.01725801|0.00533922|-0.02584895|-0.16026233|0.06095077|-0.37350329|-0.00008130|-0.00007093|0.00025159|-0.00069080|-0.00140872|0.00046294|0.00008449|0.00008851|0.00003094|-0.00001671|-0.00019100|-0.00000064|-0.00005482|-0.00008100|0.00000512|0.00001821|-0.00004314|-0.00000338|-0.00001250|-0.00002061|0.00005164|-0.00005296|-0.00006184|-0.00004270|0.00014498|-0.00001934|0.00004590|0.00014890|0.00025067|0.00099349|0.00015414|0.00010553|0.00000897|0.00009534|0.00003170|0.00017112|0.00498885|0.00222513|-0.00237132|-0.00616024|0.00520621|-0.01040693|0.17950864|-0.07051101|0.40903318| 165.12660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 47.8825 83.9483 111.5133 160.8582 216.8027 255.8847 263.4442 283.5022 308.9241 347.8852 368.5494 407.8680 460.7915 501.9326 532.7013 580.3560 650.5546 657.8159 685.3541 715.0800 804.6112 816.6662 834.1051 878.3254 900.4616 961.8399 974.4106 996.2925 1038.2578 1054.0673 1069.9896 1078.0090 1097.1992 1125.5877 1167.2696 1180.9647 1194.7604 1253.5360 1283.6394 1325.9150 1334.2087 1413.2344 1433.2064 1464.6050 1479.0994 1496.9296 1521.3948 1525.4036 1539.8396 1567.5798 1594.1583 1600.8998 1632.9178 1652.5893 1662.9336 1670.4309 1841.1464 1874.0769 1877.7500 1912.5670 3217.5208 3226.3086 3237.4065 3248.8695 3278.6841 3312.7270 3323.3495 3324.3799 3328.6956 3355.7031 3397.7517 3703.3985 3732.7881 3814.8446 3827.5529 4.8941 2.8772 3.4708 3.0006 2.2931 2.0383 3.1551 2.0579 2.2103 1.2677 3.1814 3.1750 2.1144 2.4545 2.7574 3.3611 3.6528 1.7648 2.3837 2.7633 1.4581 2.6319 1.7266 2.0683 2.6163 2.9058 1.3560 1.6925 2.0362 1.7194 1.5041 1.8207 1.3111 1.7612 1.9278 1.6375 2.0438 2.0904 1.6457 1.4448 1.4998 1.6755 1.2401 1.2729 1.3486 1.6372 2.3259 1.3950 1.3447 1.2911 1.4226 1.1851 1.0964 1.0560 1.0565 1.4947 1.1031 5.2425 5.3706 4.8426 1.0810 1.0488 1.0838 1.0689 1.1005 1.0953 1.0842 1.0781 1.0859 1.0964 1.1168 1.0758 1.0507 1.0935 1.0758 0.0066 0.0119 0.0254 0.0457 0.0635 0.0786 0.1290 0.0975 0.1243 0.0904 0.2546 0.3112 0.2645 0.3643 0.4610 0.6670 0.9108 0.4499 0.6597 0.8325 0.5562 1.0342 0.7078 0.9401 1.2499 1.5839 0.7585 0.9898 1.2932 1.1256 1.0146 1.2466 0.9300 1.3146 1.5476 1.3455 1.7189 1.9353 1.5977 1.4966 1.5730 1.9716 1.5008 1.6087 1.7383 2.1615 3.1719 1.9124 1.8786 1.8693 2.1300 1.7894 1.7224 1.6991 1.7213 2.4574 2.2031 10.8483 11.1569 10.4368 6.5935 6.4320 6.6925 6.6472 6.9703 7.0821 7.0549 7.0198 7.0892 7.2740 7.5963 8.6933 8.6257 9.3761 9.2861 2.0971 0.2283 0.3053 0.6184 2.1681 4.0530 0.9125 2.8632 26.7637 27.3654 2.0363 7.5269 6.5884 17.3939 24.2827 14.3986 1.1919 21.4005 6.8532 8.9876 7.3114 35.0122 30.6661 1.1063 49.6082 3.6857 119.6313 111.9301 67.5757 3.7236 36.5886 59.0430 21.6951 18.5281 32.1764 7.4360 15.7675 1.6052 23.3714 18.9837 0.2528 3.9799 20.7202 5.2951 22.0950 29.7937 337.3413 26.8263 7.4009 12.4331 14.8303 14.4506 9.7000 2.2897 2.7731 14.3972 37.2045 162.6220 270.7599 2.3123 4.8902 40.2171 41.3615 27.6794 34.5966 11.2511 19.4537 15.6940 5.4022 46.5192 16.7709 7.1883 0.3145 0.4477 13.8887 2.2282 3.4105 4.2856 3.6801 1.3635 1.9022 3.1562 1.2582 0.5909 1.5388 3.9718 3.0740 1.0026 0.9895 1.5525 8.3728 9.8965 3.2964 7.4652 2.7512 2.3721 6.5885 3.8956 1.9413 0.8817 3.3248 3.8945 3.4261 3.6039 1.9722 2.6797 5.9359 5.8556 2.8324 5.6422 2.8195 5.9549 4.1523 8.4392 5.6895 2.0243 4.2897 5.3135 7.9063 14.2039 5.1672 9.9606 2.4254 7.7826 1.7347 3.6309 17.1299 9.5553 13.5184 11.6357 22.4102 4.6773 23.3868 17.6416 74.8778 40.8755 84.1607 111.0388 85.7130 81.1060 41.7989 65.5408 48.0178 49.8628 158.0672 63.7522 169.9088 84.8681 52.9484 85.9042 0.7151 0.7286 0.7456 0.5753 0.7387 0.7445 0.7500 0.6315 0.5047 0.6961 0.6847 0.6062 0.6992 0.1968 0.7356 0.4856 0.0888 0.2794 0.0900 0.5440 0.4572 0.1829 0.3403 0.7488 0.7487 0.6119 0.7140 0.6630 0.7408 0.1159 0.3949 0.4278 0.4542 0.7276 0.6494 0.1561 0.7495 0.7329 0.6560 0.6602 0.6902 0.7376 0.2827 0.7479 0.6252 0.7323 0.7493 0.7455 0.5964 0.7299 0.7141 0.3096 0.6393 0.7408 0.7441 0.3661 0.6362 0.1662 0.4715 0.2037 0.7278 0.1856 0.1469 0.0898 0.7403 0.6505 0.3203 0.0546 0.7415 0.2008 0.7479 0.3404 0.1398 0.7074 0.2459 0.8339 0.8430 0.8543 0.7304 0.8497 0.8535 0.8571 0.7741 0.6709 0.8208 0.8128 0.7548 0.8230 0.3289 0.8476 0.6538 0.1632 0.4367 0.1651 0.7047 0.6275 0.3092 0.5078 0.8564 0.8563 0.7592 0.8331 0.7973 0.8511 0.2077 0.5662 0.5992 0.6247 0.8424 0.7874 0.2701 0.8568 0.8459 0.7922 0.7954 0.8167 0.8490 0.4408 0.8557 0.7694 0.8455 0.8567 0.8542 0.7472 0.8439 0.8332 0.4729 0.7800 0.8511 0.8533 0.5360 0.7777 0.2850 0.6409 0.3384 0.8425 0.3132 0.2562 0.1648 0.8508 0.7883 0.4852 0.1036 0.8516 0.3344 0.8558 0.5079 0.2453 0.8286 0.3948 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 6 7 6 7 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1452.36726 2096.10017 2593.06029 0.99990 -0.00627 0.01257 0.00598 0.99973 0.02248 -0.01271 -0.02240 0.99967 1 0.05964 0.04132 0.03340 1.24262 0.86100 0.69599 68.89 120.78 160.44 231.44 311.93 368.16 379.04 407.90 444.47 500.53 530.26 586.83 662.98 722.17 766.44 835.00 936.00 946.45 986.07 1028.84 1157.66 1175.00 1200.09 1263.71 1295.56 1383.87 1401.96 1433.44 1493.82 1516.57 1539.48 1551.01 1578.62 1619.47 1679.44 1699.14 1718.99 1803.56 1846.87 1907.70 1919.63 2033.33 2062.06 2107.24 2128.09 2153.75 2188.95 2194.72 2215.49 2255.40 2293.64 2303.34 2349.40 2377.71 2392.59 2403.38 2649.00 2696.38 2701.66 2751.76 4629.29 4641.94 4657.91 4674.40 4717.30 4766.28 4781.56 4783.04 4789.25 4828.11 4888.61 5328.36 5370.65 5488.71 5506.99 0.255388 0.266626 0.267570 0.218463 -512.558863 -512.547625 -512.546681 -512.595788 1.647057D-04 MUNgauss RevisionA2.1 retrievium 24-Nov-2022 GDB_13 Smiles: CC1C=CNC(=N)CC(=C)C1N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 31.059307 24.910961 18.690545 24.363223 8 6 7 7 1 |36.858105| |12.381457|36.858105| |7.511795|12.600115|36.858105| |6.014963|7.423687|14.420781|36.858105| |5.717977|5.920820|7.653343|13.474088|53.358707| |5.139975|5.227396|5.675965|7.447922|18.625653|36.858105| |3.958872|3.894241|4.162674|5.237998|11.140536|15.105016|53.358707| |5.665842|6.006012|5.515930|5.937758|10.224137|12.550662|10.981920|36.858105| |5.553533|7.352749|6.498937|6.108633|8.318728|7.335389|7.174273|12.564109|36.858105| |4.056114|5.208426|5.140872|5.036755|6.686456|5.751852|6.309975|7.736992|14.419740|36.858105| |7.214217|12.273643|7.584569|5.760336|6.977533|5.267359|5.419563|7.292086|12.520240|7.692747|36.858105| |6.437775|7.721080|5.021226|4.126036|5.371754|4.217755|4.660480|5.878578|7.633032|5.596537|13.049809|53.358707| |17.561051|8.874400|6.870472|5.589818|6.942879|4.328264|4.737677|4.411466|4.347120|3.403794|5.389459|6.637371|0.500000| |17.578236|8.759864|5.483641|4.545128|6.070683|4.326941|4.767820|5.069319|5.008918|3.749854|6.668053|9.947420|0.302979|0.500000| |17.631648|8.622487|6.744702|6.371395|9.613690|6.489491|6.620270|6.759593|5.688955|4.110160|6.263557|7.549331|0.304268|0.300257|0.500000| |9.075491|17.562521|9.065321|5.663049|6.152372|4.033041|4.340166|4.536861|5.549301|4.374644|9.082739|9.585008|0.223733|0.215668|0.174247|0.500000| |5.669948|8.635334|17.692461|9.436213|7.665367|4.401173|4.700378|4.295660|5.157845|4.501263|6.085474|5.884537|0.156084|0.125157|0.138820|0.228937|0.500000| |4.582649|5.447169|9.283443|17.690664|12.534803|5.819151|6.236091|4.624317|4.793606|4.340282|4.507873|4.631575|0.124848|0.101689|0.132315|0.127778|0.234194|0.500000| |4.621563|4.619237|5.885710|9.534620|26.014390|9.639210|10.695893|5.649728|4.694055|4.053744|4.047181|4.457120|0.121399|0.104021|0.154793|0.104345|0.132558|0.240724|0.500000| |3.612114|3.526328|3.915454|5.087623|10.745415|10.058990|25.771394|5.846288|4.315878|3.909344|3.459925|4.061760|0.091625|0.088103|0.121619|0.081851|0.092228|0.130524|0.254099|0.500000| |4.368997|4.536809|4.245307|4.581326|7.730924|9.201783|10.981021|17.648196|8.897718|7.187728|5.578254|6.780041|0.099084|0.114371|0.140456|0.101966|0.097433|0.106302|0.130845|0.157450|0.500000| |6.883583|6.298379|5.205352|5.289377|8.880164|9.031473|8.974384|17.574422|8.859890|5.743736|7.115401|8.886063|0.140605|0.178433|0.244604|0.132129|0.112681|0.114611|0.141106|0.141760|0.305571|0.500000| |3.483350|4.170779|4.268080|4.478843|6.333973|5.749555|6.825214|7.101953|9.075866|17.693714|5.484509|6.004000|0.083024|0.089923|0.101182|0.098914|0.105311|0.111454|0.110892|0.116341|0.211188|0.143948|0.500000| |3.675956|4.851010|4.801902|4.461920|5.569692|4.442248|5.044051|5.503305|9.079361|17.697651|7.051673|7.201590|0.087914|0.095731|0.099575|0.120532|0.124677|0.110996|0.096626|0.090415|0.142986|0.125455|0.289248|0.500000| |5.468590|8.996380|6.880227|5.147745|5.917341|4.332901|4.662641|5.474794|9.067618|7.568357|17.569384|12.704263|0.125344|0.142642|0.131916|0.235447|0.174807|0.119173|0.099184|0.084749|0.126223|0.142528|0.147279|0.231429|0.500000| |4.831505|5.706502|4.206225|3.599529|4.742407|3.818424|4.363096|5.316574|7.037854|5.805901|9.380780|25.877820|0.107897|0.147901|0.122062|0.149368|0.104195|0.084962|0.081932|0.077491|0.134670|0.154738|0.127956|0.157894|0.230779|0.500000| |6.895162|6.844902|4.618764|3.993642|5.503826|4.471659|4.988347|6.428494|7.009221|5.027103|9.279413|25.888373|0.140138|0.235408|0.175116|0.164704|0.107996|0.090979|0.093400|0.087614|0.152144|0.224542|0.116126|0.125461|0.182590|0.329289|0.500000| 512.308570 -2672.661311 981.494365 -72.040268 -1250.898643 738.084393 -512.814250 2.000987 BCD0000000000001 419BC1B387FFFFF8 4133BCF171C71C6C 40B9B3FFFFFFFFFF BBC79CA100000000 4137E99800000000