Version2.5 2022-11-24T07:04:35Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 11-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CCN(C(=N)CC#C)C1=N RHF 6-31G(d) (6D,7F) CC1CCN(C(=N)CC#C)C1=N C1[X(C9H13N3)] 69 C1 206 CC1CCN(C(=N)CC#C)C1=N CC1CCN(C1=N)C(=N)CC#C CC1CCN(C(=N)CC#C)C1=N InChIKey=FZAORVBFMIROKD-UHFFFAOYSA-N InChI=1S/C9H13N3/c1-3-4-8(10)12-6-5-7(2)9(12)11/h1,7,10-11H,4-6H2,2H3 InChI=1/C9H13N3/c1-3-4-8(10)12-6-5-7(2)9(12)11/h1,7,10-11H,4-6H2,2H3 CC1CCN(C(=N)CC#C)C1=N C01[X(C9H13N3)] 69 C1 206 CC1CCN(C(=N)CC#C)C1=N CCC[C@H](N1CC[C@@H]([C@H]1N)C)N CCC[C@@H](N)N1CC[C@H](C)[C@H]1N InChIKey=BHYJFJQQSPDLOO-CIUDSAMLSA-N InChI=1S/C9H21N3/c1-3-4-8(10)12-6-5-7(2)9(12)11/h7-9H,3-6,10-11H2,1-2H3/t7-,8-,9-/m0/s1 InChI=1/C9H21N3/c1-3-4-8(10)12-6-5-7(2)9(12)11/h7-9H,3-6,10-11H2,1-2H3/t7-,8-,9-/m0/s1 5.111169880478D+02 -2.556638328222D+03 681.5604237406 -511.6531109 1-A 2560.5523 44 162 206 |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| -15.59905 -15.53229 -15.50652 -11.33203 -11.29810 -11.28092 -11.27935 -11.24913 -11.24000 -11.23535 -11.23312 -11.20650 -1.31650 -1.21349 -1.16745 -1.08363 -1.08014 -0.99631 -0.98858 -0.90576 -0.86400 -0.79863 -0.73414 -0.71987 -0.70466 -0.67321 -0.67307 -0.64162 -0.63441 -0.60913 -0.59510 -0.57821 -0.55891 -0.54510 -0.52415 -0.49711 -0.48149 -0.47355 -0.44909 -0.41855 -0.41023 -0.40440 -0.37865 -0.34133 |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| 0.16865 0.19379 0.19931 0.21830 0.23673 0.25932 0.26193 0.26380 0.27964 0.29647 0.30252 0.32232 0.32471 0.33519 0.34416 0.35494 0.37147 0.38402 0.38763 0.41447 0.43772 0.44934 0.46320 0.51159 0.51707 0.54380 0.61061 0.63170 0.64765 0.68516 0.70945 0.71421 0.72802 0.74115 0.76064 0.76705 0.77794 0.79858 0.81297 0.82356 0.86188 0.87156 0.89489 0.90650 0.92238 0.94510 0.95446 0.96030 0.97709 0.98648 1.02480 1.03204 1.04326 1.06401 1.06937 1.07092 1.08754 1.09940 1.10446 1.12649 1.15008 1.15463 1.15728 1.16323 1.17635 1.18286 1.20151 1.20486 1.21618 1.24077 1.25919 1.26739 1.29040 1.30220 1.34838 1.38779 1.41458 1.47535 1.50001 1.52011 1.54627 1.56420 1.59844 1.60377 1.62742 1.67961 1.72375 1.74568 1.74899 1.78162 1.79402 1.83317 1.84226 1.92203 1.94303 1.96342 1.98041 1.99629 2.00761 2.04611 2.06848 2.08096 2.08662 2.13232 2.15265 2.18102 2.18683 2.21758 2.22980 2.23322 2.24598 2.28089 2.28858 2.32640 2.33263 2.36748 2.37592 2.42405 2.46872 2.48988 2.51778 2.54768 2.57464 2.58883 2.61289 2.64641 2.68378 2.72481 2.74019 2.76165 2.78019 2.78695 2.85188 2.86263 2.87532 2.91921 2.94650 2.99676 3.00409 3.02552 3.07616 3.09933 3.11396 3.14628 3.17407 3.26341 3.32301 3.51876 3.65197 3.81667 4.38356 4.47767 4.50397 4.59989 4.64382 4.66371 4.69408 4.75500 4.79986 4.98737 5.07770 5.17629

13.87715 2.0539 -4.9374 0.0999 5.3485 |XX|YY|ZZ|XY|XZ|YZ| -63.5027 -77.2893 -72.9132 7.2262 -0.4074 -0.3853

|XX|YY|ZZ|XY|XZ|YZ| 7.7324 -6.0542 -1.6781 7.2262 -0.4074 -0.3853

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 68.3689 -17.2114 -0.2735 9.5460 6.7198 2.6986 -6.1801 -3.1652 -0.8897 1.4956

0 |0.57833829|0.03102695|0.64871012|0.03082255|-0.01875437|0.64287494|-0.19281769|0.04241556|0.04765462|0.61961997|0.04244195|-0.11846726|-0.02099503|-0.03445300|0.55351966|0.04450820|-0.01791558|-0.11453717|0.00830653|0.01225828|0.64037275|-0.00619377|0.03223119|-0.01440974|-0.10250138|0.03188128|-0.01052955|0.56260604|0.00516579|-0.01036620|0.00327927|0.02003424|-0.18639723|0.04186736|0.08656030|0.63033095|-0.00031826|-0.01312439|0.00724526|-0.01149038|0.04319209|-0.11800010|-0.00387691|0.04152001|0.66863028|-0.00021289|0.00060955|-0.00168086|-0.02530842|0.01642131|-0.00124154|-0.21471261|0.01736344|0.02934683|0.59802437|-0.00104628|-0.00791370|0.00349461|0.03459243|-0.00444708|-0.00742103|-0.00091987|-0.09041087|-0.00157248|-0.09676022|0.59399113|0.00050006|0.00289610|-0.00201470|-0.01731181|0.00295401|0.00558695|0.02476761|-0.00139568|-0.10467213|0.02861389|-0.01633986|0.67939722|-0.00277688|-0.00683421|-0.00335858|-0.04161091|0.01812099|-0.00253204|-0.02616382|-0.04221826|-0.00834434|-0.12986008|-0.01267030|-0.01128210|0.75441455|-0.00154166|-0.00233669|-0.00066112|-0.00813164|0.00559821|0.00029783|-0.01502579|-0.00885782|-0.00222177|-0.02085738|-0.22661832|-0.01668971|0.04879732|0.71448825|-0.00004486|-0.00217547|-0.00018918|-0.01153985|0.00430855|0.00857508|0.00039721|0.00601742|0.00167497|-0.00839910|-0.01344107|-0.07105148|0.06219805|0.02198282|0.11610062|-0.00048265|-0.00003926|0.00024181|-0.00058833|0.00055312|-0.00151692|-0.00029679|0.00338919|0.00113421|-0.00510887|-0.02270890|0.00209785|-0.29068558|-0.04294349|-0.01936393|0.69661286|0.00079971|0.00141048|0.00094489|0.00647490|-0.00583160|-0.00036280|-0.00240286|-0.00725383|-0.00094337|-0.03476608|-0.00231078|0.00029214|-0.00545425|-0.17352167|-0.00456132|0.11772659|1.04261541|-0.00035362|-0.00061713|-0.00020856|-0.00166908|0.00133721|0.00380597|0.00057809|0.00202964|0.00114887|0.00024581|-0.00160685|-0.00894266|-0.01068460|-0.00435699|-0.05967575|0.03018583|0.03731274|0.23905614|0.00019000|-0.00020764|-0.00028143|0.00063069|-0.00059798|0.00041901|-0.00041339|-0.00256118|-0.00102510|-0.00526843|0.00853210|-0.00026630|-0.02997972|-0.07116751|-0.00404209|-0.17696372|-0.16314615|-0.01177094|0.70498492|-0.00004435|-0.00003432|-0.00039303|-0.00123499|0.00087205|0.00089885|0.00117528|-0.00060708|-0.00066268|0.00068498|0.00631989|-0.00065562|-0.06726480|-0.02589365|-0.00228271|-0.07224831|-0.68413924|-0.03111666|0.21065728|0.81248925|0.00001122|-0.00005037|-0.00013956|-0.00003653|0.00008239|0.00034575|0.00003430|-0.00028322|-0.00017636|-0.00037085|0.00077736|0.00067064|-0.00436729|-0.00449593|0.00421178|-0.00740834|-0.03357794|-0.07409669|0.03462388|0.04122566|0.06963351|-0.00023145|-0.00034876|-0.00026526|-0.00118727|0.00142206|0.00006051|0.00009487|0.00082294|-0.00028417|-0.00467288|-0.00014114|0.00087040|-0.03300554|0.02934978|-0.00163735|-0.15171399|0.04611690|-0.00081909|0.01531047|-0.00463393|-0.00081664|0.59626911|-0.00017590|-0.00029559|-0.00012329|-0.00066589|0.00092784|-0.00008397|0.00014324|-0.00039180|-0.00019800|-0.00115997|0.00169337|0.00039860|-0.00692452|0.01217821|-0.00090497|0.04910835|-0.15669868|0.00076806|0.02232891|-0.04319853|-0.00163074|0.05566063|0.58110525|0.00001053|0.00007882|0.00003645|0.00009794|-0.00020119|-0.00030717|-0.00017725|-0.00001456|-0.00063321|0.00006756|0.00006970|0.00068698|-0.00239893|0.00039227|0.00757254|-0.00006939|0.00067267|-0.09965670|0.00001653|-0.00434274|0.03678791|0.00224040|0.00589269|0.61922632|-0.00003784|-0.00009004|-0.00005546|-0.00017660|0.00034112|-0.00000610|0.00010133|-0.00006173|-0.00002031|0.00011181|0.00091781|-0.00001708|-0.00227499|0.00281149|-0.00017831|-0.03708237|0.00087710|0.00123949|-0.00141856|-0.00656058|-0.00055910|-0.29018835|-0.06833215|0.00544037|1.54382087|0.00007985|0.00024637|0.00004752|0.00010508|-0.00056258|0.00004863|0.00013886|0.00042338|-0.00010290|-0.00088035|-0.00206607|0.00054115|0.00528033|-0.00641593|0.00031799|0.02436555|0.02021131|-0.00110310|0.00106210|-0.00254953|0.00022813|-0.06809561|-0.10599671|0.00096968|0.43524658|0.26073309|-0.00000135|0.00000492|0.00000863|0.00006347|-0.00001009|-0.00011707|0.00013239|-0.00001172|0.00030054|-0.00008196|0.00013017|-0.00093916|-0.00031595|0.00056303|0.00104601|-0.00065140|-0.00082147|-0.00232700|0.00026273|0.00007394|0.00047933|0.00504599|0.00118185|-0.08108411|-0.03115758|-0.00911616|0.11524958|0.00002149|-0.00001798|-0.00012344|-0.00026071|0.00014034|0.00014357|0.00021499|0.00019424|-0.00019600|0.00026613|0.00016930|0.00041716|-0.00202130|0.00223750|-0.00011321|0.00349534|-0.00847188|-0.00005995|0.00050210|0.00358098|0.00008384|0.00243649|-0.00125027|-0.00025283|-1.19779798|-0.35290152|0.02464975|1.62359403|0.00000031|-0.00000531|-0.00003843|-0.00011240|0.00008165|0.00005048|0.00006962|0.00010353|-0.00003274|0.00007158|-0.00027810|0.00007694|0.00010113|0.00228370|-0.00003070|-0.00035233|-0.00914073|-0.00008688|0.00209478|0.00318541|-0.00007351|-0.00524865|0.00773734|-0.00003788|-0.35401272|-0.15481479|0.00748028|0.47731481|0.21974528|0.00000088|0.00000056|-0.00000385|0.00000604|-0.00000388|-0.00002316|-0.00001675|0.00000101|-0.00000223|-0.00008339|-0.00001688|-0.00000991|0.00006879|-0.00010259|0.00023093|0.00002270|0.00021449|0.00093504|-0.00002762|-0.00006670|0.00059073|0.00007649|-0.00002777|0.00704401|0.02460391|0.00745180|-0.04657374|-0.03392064|-0.01025944|0.06857680|-0.03041632|-0.01474158|-0.00520156|-0.18060257|-0.06386998|-0.01884354|0.01070421|-0.00429973|0.00336557|0.02233203|0.01584990|0.00209911|-0.20266225|0.04641811|-0.01469868|-0.05676431|0.00537453|-0.00799951|0.00857888|0.01684397|0.00128954|-0.00117974|-0.00153584|-0.00010063|0.00007782|0.00002774|-0.00001264|0.00093683|-0.00003177|-0.00003458|0.57696184|0.00645766|0.01581888|0.00522239|-0.04703274|-0.12609003|-0.01300485|-0.01842496|-0.03917384|-0.00399781|0.01930977|-0.04505962|0.00562370|0.00006809|-0.17692582|-0.00270279|0.02207074|0.04463544|0.00160335|-0.00272810|-0.01612164|-0.00089041|-0.00762712|-0.00351009|0.00008570|-0.00123354|0.00210599|-0.00008749|-0.00155359|-0.00075343|0.00005805|0.05130591|1.14975596|0.01034931|0.01246196|0.00328486|-0.01657194|-0.01385951|-0.10246183|0.01345521|0.01073740|0.00650267|0.00394960|0.00108001|-0.00321755|-0.02137321|0.00619960|-0.06520488|-0.00207173|0.00023318|-0.00264471|0.00130287|0.00073887|-0.00202640|0.00047862|-0.00008417|0.00375238|0.00007352|-0.00012088|0.00049778|0.00016311|-0.00000223|-0.00005317|0.05129228|0.04473747|0.24922239|-0.00011561|-0.00054701|-0.00121876|0.00942835|-0.03263557|0.00122154|-0.00651203|-0.00413120|-0.00204698|-0.00950726|-0.00233293|-0.00191775|0.00619727|0.05227783|-0.00277934|0.00653916|-0.00087465|0.00082934|-0.01197462|-0.00201691|-0.00162481|0.00064161|0.00024769|0.00014054|-0.00004037|0.00031048|0.00001846|-0.00042650|0.00008304|0.00000971|-0.14184056|-0.03459637|-0.01098681|0.55576589|0.00401283|-0.00200054|-0.00161654|-0.00593950|-0.03336152|-0.00260383|-0.00536213|-0.00067429|-0.00316987|0.00643383|0.00669878|0.00056114|0.04952966|-0.05536009|0.00457563|-0.02125944|-0.01405048|-0.00229467|0.00678098|0.01200426|0.00095064|0.00195075|0.00098478|0.00003404|0.00034731|-0.00045858|0.00006135|0.00077281|0.00033799|-0.00003051|0.00973479|-0.75214785|-0.02642015|0.14666241|0.95694318|0.00044996|-0.00021732|-0.00029300|0.00029571|-0.00829675|-0.00330266|-0.00103085|-0.00017704|-0.00021032|-0.00169881|-0.00058324|0.00497529|-0.00355703|0.00584802|0.03290779|0.00000714|0.00005566|-0.00147286|-0.00138424|-0.00038667|0.00529787|-0.00006872|0.00000570|-0.00174463|-0.00001761|0.00004776|-0.00009030|-0.00005052|0.00000621|0.00007404|-0.00628618|-0.03375435|-0.08317996|0.07847290|0.05899769|0.10177075|-0.22312435|-0.12899942|-0.04808494|-0.02441643|-0.02205275|-0.00870049|0.00134555|-0.00079762|-0.00044681|-0.00022452|-0.00071407|0.00019543|-0.00260532|-0.00062095|-0.00049044|0.00046102|0.00077888|-0.00016697|-0.00027297|-0.00017314|-0.00002814|-0.00015257|-0.00011667|0.00000093|-0.00004284|0.00009633|0.00000538|-0.00007542|-0.00000848|0.00000200|-0.00192032|0.00495025|0.00376905|0.00002982|-0.00050641|-0.00030295|0.24305656|-0.13078578|-0.16314739|-0.03789630|0.01472493|0.01050157|0.00391067|-0.00060715|0.00087314|0.00042715|-0.00012432|0.00043220|-0.00018132|0.00081880|0.00081929|0.00021611|0.00030756|-0.00020144|0.00010250|-0.00014964|-0.00000664|0.00000398|0.00007058|0.00003880|-0.00001226|0.00000803|-0.00001798|-0.00000021|-0.00002068|0.00000569|0.00000192|0.00246705|-0.00341140|-0.00153761|-0.00123788|0.00065079|0.00016307|0.14346290|0.17224966|-0.04934726|-0.03881940|-0.07553784|0.01152327|0.01051168|0.00305944|-0.00055694|0.00012439|0.00018811|-0.00005016|0.00031266|-0.00018384|0.00110006|0.00057802|0.00028375|-0.00007526|-0.00034938|0.00005875|0.00004599|0.00010612|0.00002992|0.00006792|0.00004866|-0.00001601|0.00001278|-0.00002872|-0.00000055|0.00001752|0.00000779|0.00000054|0.00214309|-0.00249168|-0.00051203|-0.00018567|0.00047791|0.00056375|0.05232617|0.04450376|0.07314187|-0.06624881|0.04232079|-0.01825958|-0.00440163|0.03122800|-0.01556202|-0.00595953|0.00057282|0.00363559|0.00005531|0.00240370|-0.00084024|0.00098720|-0.00081756|0.00019380|-0.00008315|-0.00003198|-0.00000994|0.00013922|-0.00014491|0.00000575|-0.00000262|0.00002065|0.00000174|0.00000357|-0.00005372|0.00000242|-0.00001648|-0.00001789|0.00000153|0.00008799|0.00235977|-0.00109246|0.00006722|-0.00074399|0.00032792|0.00697142|-0.02663074|0.01343816|0.06834175|0.04701204|-0.30207501|0.10728535|0.00243187|-0.01145807|0.00572769|0.00226452|0.00085259|-0.00206294|-0.00019380|-0.00094152|0.00055168|0.00014102|0.00031114|0.00003893|-0.00024010|-0.00017480|0.00000463|0.00003833|0.00016788|-0.00000175|0.00001977|-0.00000421|0.00000063|-0.00000522|0.00000535|-0.00000115|0.00003939|0.00001382|-0.00000288|-0.00046506|-0.00162771|-0.00020736|-0.00193397|0.00054157|-0.00029138|0.00347054|-0.01788543|0.00812591|-0.05086966|0.32494685|-0.02070168|0.10754470|-0.10709743|0.00192086|-0.01525052|0.00640276|0.00294908|-0.00011154|-0.00127171|0.00029604|-0.00070025|0.00085235|-0.00002483|-0.00032107|0.00011658|-0.00010684|0.00000735|-0.00003025|0.00006967|0.00003646|0.00001166|0.00000009|-0.00000622|-0.00000026|0.00000105|0.00000732|-0.00000075|0.00001265|-0.00000003|-0.00000185|-0.00021481|0.00121839|0.00039802|0.00073298|-0.00021131|-0.00059802|0.00308264|-0.00972399|0.00400844|0.01895154|-0.11698065|0.10949827|-0.06030074|-0.00203628|-0.01885530|0.00161588|0.00317612|0.03487497|0.00137921|-0.00126775|0.00069434|0.00021096|-0.00019943|0.00008897|-0.00000275|-0.00007391|-0.00039760|0.00009896|0.00006465|0.00007187|0.00002177|-0.00006717|-0.00003684|0.00000740|0.00000705|0.00001155|0.00000288|-0.00000530|-0.00000229|0.00000357|-0.00000247|-0.00000261|0.00157933|0.00113714|0.00128733|0.00021120|-0.00053017|-0.00052326|-0.00047160|-0.00084007|-0.02966281|-0.00072175|-0.00143606|-0.00611967|0.06217917|-0.00179236|-0.06167285|-0.02640922|-0.00087716|-0.00205947|-0.01493676|-0.00086729|0.00048336|-0.00158722|0.00004654|0.00030168|0.00016499|0.00013911|-0.00012035|0.00017718|-0.00003690|0.00000053|-0.00000263|0.00003318|-0.00003480|0.00000050|0.00000418|0.00000891|-0.00000226|0.00000354|-0.00001315|-0.00000352|-0.00000040|-0.00000407|0.00000163|-0.00088833|0.00034411|0.00076344|0.00019217|0.00004990|-0.00035054|-0.00002192|-0.00177572|-0.02352974|0.00189938|0.00646756|0.03480628|-0.00093474|0.05881353|-0.01542095|-0.02704246|-0.34156261|-0.00084023|-0.00050992|-0.01310629|-0.00043836|0.00073511|0.00028127|-0.00014262|0.00000235|0.00044467|0.00058650|0.00032198|0.00014360|-0.00012318|-0.00015691|-0.00006380|0.00008280|0.00008103|0.00006219|0.00003246|0.00002190|-0.00001572|0.00000758|-0.00001218|0.00000399|0.00002034|0.00000642|0.00000699|-0.00106890|-0.00174160|0.00005068|-0.00001321|0.00119598|0.00119273|-0.00121559|-0.00081119|-0.00573137|-0.00122372|-0.00174335|-0.01347651|0.01679929|0.03131265|0.37033890|0.00296335|0.00374976|0.03544766|-0.06331116|-0.00189979|-0.02635904|-0.00027430|-0.00097168|-0.00736275|0.00026672|-0.00091862|-0.00102900|-0.00109895|-0.00025161|0.00166993|-0.00048767|-0.00013218|0.00073436|-0.00023410|0.00029114|0.00013165|-0.00011344|-0.00007423|-0.00011032|-0.00003154|0.00006708|-0.00002364|-0.00002157|-0.00000072|0.00000895|-0.00160033|-0.00321840|-0.03278623|-0.00089085|-0.00095069|-0.00027015|0.00145929|-0.00103734|-0.00064576|0.00144260|-0.00024962|-0.00102882|-0.00602044|0.00295945|0.00284486|0.06754888|-0.00067577|-0.00108746|-0.01522206|-0.00210027|-0.05943868|-0.02795922|0.00275315|0.00209207|0.03848195|-0.00074217|0.00064065|-0.00034513|0.00004798|-0.00052694|0.00109288|-0.00047636|-0.00007814|0.00019838|-0.00011951|0.00031003|0.00007968|-0.00008598|-0.00004039|-0.00004913|-0.00001112|0.00005698|-0.00000022|-0.00001649|0.00000100|0.00000128|-0.00243021|-0.00323015|-0.02661047|-0.00159857|-0.00128089|-0.00005050|-0.00017879|0.00049477|0.00082384|-0.00065096|0.00034623|-0.00019112|0.00290048|-0.00049990|-0.00104778|0.00110028|0.06629172|-0.00083181|-0.00164864|-0.01291733|-0.02254686|-0.02490318|-0.32570304|-0.00067567|-0.00048983|-0.01457486|0.00020413|-0.00001220|-0.00054567|-0.00129971|-0.00088443|0.00050498|-0.00010121|0.00027614|-0.00009559|-0.00008817|-0.00006318|0.00008496|-0.00010176|-0.00005014|-0.00003276|-0.00001629|0.00003236|0.00001971|-0.00003752|-0.00001100|0.00001019|-0.00100804|-0.00098849|-0.00656652|-0.00066707|-0.00032770|0.00107519|0.00031713|0.00066252|0.00058168|0.00000968|-0.00043549|0.00073035|0.00281732|-0.00101026|0.00052557|0.02545792|0.02650429|0.35416342|0.00075144|-0.00033643|0.00025804|0.00832721|0.01053930|0.00711443|-0.12705762|-0.10514601|-0.05618141|-0.01078432|-0.02938692|-0.01667475|-0.00844306|-0.00009292|0.00099864|0.00187644|-0.00131344|0.00070984|-0.00096261|-0.00075047|-0.00005825|0.00005653|-0.00012070|-0.00010693|-0.00003444|0.00004723|0.00004039|-0.00010712|-0.00000855|0.00000099|-0.00347929|0.00240434|-0.00169599|0.00133406|0.00055325|0.00007455|-0.00020109|-0.00007957|-0.00009052|-0.00006986|-0.00010211|-0.00019341|0.00000347|0.00003574|-0.00008203|0.00042241|-0.00116867|0.00058608|0.13288750|-0.00102674|-0.00010481|0.00029310|-0.01828046|-0.02005468|-0.01463092|-0.10739918|-0.23188057|-0.09386332|0.00290077|0.00375497|0.00226284|0.00081117|0.00091136|-0.00028938|0.00037119|0.00042721|0.00003079|-0.00017248|0.00004761|-0.00002587|-0.00006071|-0.00001816|0.00002391|-0.00001671|0.00003082|-0.00000542|-0.00005290|-0.00000078|0.00000435|0.00516958|-0.00416693|0.00336628|-0.00222880|-0.00204680|-0.00020285|0.00090610|0.00011552|-0.00009274|0.00041788|0.00000387|0.00021080|0.00000463|0.00005462|0.00009040|-0.00005784|0.00221421|0.00023618|0.11820608|0.24824533|0.00015167|-0.00045799|-0.00031813|0.00948319|0.01186853|0.00657149|-0.05995042|-0.09748371|-0.11335553|0.00365711|0.00678198|0.00181226|0.00198308|0.00082200|0.00096576|-0.00002205|0.00061172|0.00014848|0.00018059|-0.00001893|0.00003927|-0.00000850|0.00004387|-0.00002140|0.00001404|-0.00001828|0.00000817|-0.00001286|-0.00000214|-0.00000156|-0.00101677|0.00315846|-0.00095339|0.00095166|0.00110507|0.00035641|0.00003825|-0.00011397|0.00016369|0.00012210|0.00000662|0.00003517|-0.00013318|0.00008896|0.00014460|0.00059039|-0.00052833|0.00131432|0.06279437|0.10257587|0.11592426|0.00055176|-0.00066385|-0.00098929|0.00185436|0.00051881|-0.01341832|-0.06750228|-0.00491894|0.04219956|-0.00740333|0.00177699|0.04086669|0.00124405|0.00090611|-0.00139679|-0.00016504|-0.00011865|-0.00013147|-0.00001730|-0.00014222|-0.00006947|0.00004157|0.00005093|0.00023260|0.00001416|-0.00003923|-0.00009908|-0.00006396|-0.00002790|-0.00001002|-0.00084842|-0.00004198|0.00042198|0.00036415|-0.00000171|0.00018894|-0.00010336|-0.00008175|-0.00010732|0.00006069|-0.00013191|0.00008480|0.00009893|0.00027418|0.00024160|0.00011208|0.00318926|-0.00102081|0.00429293|0.00147408|-0.01860632|0.07252965|-0.00094845|0.00245832|0.00080567|-0.00449161|0.00079512|0.03431436|-0.00417251|-0.06255419|0.00096206|0.00223566|-0.00129559|-0.00455781|-0.00024064|0.00050416|0.00029419|-0.00032973|-0.00000939|-0.00018217|0.00009160|0.00012465|-0.00000311|-0.00004428|-0.00000940|-0.00003636|-0.00000425|0.00000477|0.00002961|0.00001870|0.00000047|-0.00000349|0.00115469|0.00106833|0.00078831|-0.00022988|-0.00036356|-0.00066515|0.00024199|-0.00002882|-0.00016582|-0.00042569|0.00016313|-0.00018791|0.00035323|-0.00035545|-0.00077807|0.00115689|-0.00610941|0.00286749|0.00598881|0.00214780|-0.02891635|-0.00172155|0.06228090|0.00091066|-0.00147352|0.00081561|0.00146823|0.00005560|-0.01469280|0.04521624|0.00221148|-0.33465479|-0.00041490|-0.00102965|-0.00449940|0.00046521|0.00064035|0.00100858|-0.00013627|-0.00000990|-0.00025777|0.00015756|0.00017105|0.00009543|0.00001496|0.00001124|-0.00009505|0.00000725|0.00001042|0.00003345|0.00005634|0.00001529|0.00000572|-0.00065989|-0.00023289|-0.00064105|0.00028578|0.00076857|0.00047101|-0.00022375|0.00009199|-0.00004720|0.00012652|-0.00001766|0.00052514|-0.00075614|0.00051736|0.00095699|-0.00015735|0.00324408|0.00043505|0.00185265|-0.00035257|-0.01374518|-0.04952977|-0.00447191|0.36130313|-0.00024593|0.00041093|-0.00035925|0.00102205|-0.00101901|0.00085331|-0.00473427|0.01044693|0.03677820|-0.07543149|0.02174990|0.04684567|0.00521877|-0.00932902|-0.01067622|0.00146219|0.00022879|-0.00138957|-0.00038979|-0.00061412|0.00015761|-0.00010011|-0.00025645|-0.00033919|-0.00001100|0.00009836|0.00016795|0.00007308|0.00003245|-0.00000560|-0.00241325|0.00091265|-0.00065687|0.00060435|-0.00059479|0.00033791|0.00005261|-0.00002767|0.00002873|-0.00015494|0.00008579|-0.00011404|0.00015005|-0.00015821|-0.00023144|-0.00017010|0.00040716|-0.00066452|0.00205216|-0.00068714|-0.00029703|-0.00741530|0.00156362|0.00098542|0.07607324|0.00024446|0.00021517|0.00021744|-0.00036932|-0.00030027|-0.00065440|-0.00098525|0.00107938|0.00134401|0.02140213|-0.08862592|-0.07927206|0.00099075|-0.03019354|-0.03216130|0.00711271|0.00090270|-0.00188724|-0.00204768|-0.00196277|0.00004552|-0.00031290|-0.00025481|-0.00035836|-0.00012455|0.00018329|0.00013521|0.00003789|0.00009409|0.00000338|-0.00552569|0.00066269|-0.00412165|0.00160622|-0.00198624|0.00165733|0.00010881|0.00000305|-0.00003079|-0.00011262|0.00001480|-0.00003880|-0.00008439|-0.00001708|0.00003872|0.00037295|0.00004277|0.00030370|0.00003383|0.00085250|0.00044368|-0.00067867|0.00088848|0.00013388|-0.01687246|0.10758476|-0.00002408|-0.00011010|0.00029230|0.00031677|-0.00005331|0.00017062|0.00086622|-0.00045067|-0.00482643|0.04714173|-0.08048469|-0.29704787|-0.00354668|-0.00625083|0.00943631|0.00265686|-0.00053942|-0.00013573|-0.00100639|-0.00026908|-0.00023327|0.00007825|-0.00025477|-0.00084494|-0.00014769|0.00029358|0.00042365|0.00010529|0.00008206|0.00001906|-0.00145364|0.00045151|-0.00087671|0.00037729|-0.00049958|0.00002310|0.00002757|0.00003332|-0.00001852|0.00005411|-0.00005922|-0.00001816|-0.00011000|0.00010123|0.00000282|0.00027706|-0.00044597|0.00031349|0.00063056|0.00056021|0.00089544|0.00142465|0.00003690|0.00143640|-0.05322900|0.09542703|0.31436543|0.00041860|0.00176663|-0.00117044|-0.00702497|-0.00138727|0.00250195|-0.01416101|0.02219372|-0.02513936|-0.12842432|0.07998253|-0.09860240|0.00891845|-0.01112582|0.00949735|0.00099848|0.00079194|0.00052788|-0.00001005|-0.00030654|-0.00000436|-0.00255887|-0.00108211|0.00014278|0.00002917|-0.00042351|0.00010260|0.00000973|0.00002079|0.00001351|-0.00338663|-0.00108548|0.00028463|0.00116829|-0.00047123|-0.00027141|0.00005431|-0.00010022|-0.00003450|-0.00061246|0.00032681|0.00033297|-0.00001849|-0.00000325|0.00015296|0.00007147|-0.00012404|-0.00019681|-0.00076622|-0.00045356|-0.00000097|0.00229461|-0.00012764|0.00035020|0.00529728|-0.00416759|0.00567076|0.14060635|0.00011599|0.00047975|0.00014234|-0.00080041|-0.00052215|0.00019704|-0.00002949|0.00338937|-0.00209458|0.07206162|-0.14459955|0.10364425|0.01820733|-0.02970824|0.02039992|0.00519237|0.00060912|0.00135238|-0.00143036|-0.00088612|-0.00014858|-0.00025034|-0.00016369|0.00070772|-0.00007047|0.00044469|-0.00034641|0.00026589|0.00012228|0.00000292|-0.00679862|-0.00277430|0.00249270|0.00252558|-0.00215389|-0.00090870|0.00012988|-0.00000935|-0.00004198|-0.00017082|0.00002135|0.00002617|-0.00004567|-0.00000453|0.00000466|0.00019882|-0.00006153|0.00013699|0.00064480|-0.00025953|-0.00016378|0.00037666|0.00034830|-0.00032846|-0.00613226|0.00993074|-0.00770558|-0.08304901|0.16462015|0.00018676|-0.00024959|0.00031577|0.00167670|-0.00034524|0.00048624|0.00518675|-0.00676845|0.00624286|-0.09855628|0.10964617|-0.20313687|0.00619407|-0.00179514|0.00882139|-0.00211958|0.00078147|0.00026288|0.00079458|-0.00009024|-0.00005292|-0.00085281|-0.00003912|-0.00026626|0.00012936|-0.00066650|0.00019079|-0.00035008|-0.00011736|0.00000806|0.00063182|-0.00175781|-0.00028666|0.00022645|0.00008603|-0.00002437|-0.00000891|-0.00000306|-0.00000544|0.00007040|-0.00004752|-0.00006107|-0.00006517|0.00004260|0.00000342|0.00025079|-0.00037158|0.00033991|-0.00016412|0.00026348|0.00000616|-0.00019176|-0.00029119|0.00165472|-0.01806465|0.01841501|-0.02402601|0.10564267|-0.11678202|0.20922003|-0.00000462|-0.00000473|-0.00002562|-0.00004591|-0.00008902|-0.00002344|-0.00007766|-0.00014149|-0.00004648|-0.00032085|0.00047740|-0.00004473|0.00592621|-0.00161573|-0.00038301|-0.01702257|0.00377642|-0.00021448|-0.48592710|-0.08216708|-0.02032810|-0.00007326|0.00384710|0.00073067|0.00182769|0.00394718|0.00017089|-0.00182880|0.00012119|0.00002972|-0.00056158|0.00173943|0.00008779|-0.00069920|-0.00013909|-0.00003667|-0.00000497|-0.00000022|0.00000281|0.00000884|-0.00000528|0.00000531|0.00000459|-0.00000018|0.00000313|-0.00002970|-0.00003415|-0.00001690|-0.00001671|0.00001336|0.00002908|-0.00001903|-0.00000745|0.00001328|-0.00001484|0.00000270|0.00001842|0.00003552|0.00000782|-0.00000660|0.50000776|-0.00001975|0.00003113|0.00003246|-0.00001211|0.00005594|0.00008450|-0.00004376|-0.00046442|-0.00007689|-0.00131508|0.00104825|-0.00018573|-0.00087665|-0.00722571|-0.00102693|-0.05799045|-0.01657823|-0.00293369|-0.01171740|-0.04941756|-0.00113941|-0.00157916|0.00010518|0.00065623|0.00167900|-0.00319820|-0.00022163|-0.00031274|0.00004233|0.00007308|0.00058019|-0.00246839|-0.00010602|0.00275106|0.00014190|0.00033475|0.00003232|0.00002071|-0.00000341|-0.00003596|0.00001034|-0.00000739|-0.00001050|-0.00000448|-0.00000723|0.00006134|0.00006771|0.00001590|-0.00014933|0.00004943|0.00003441|-0.00000729|0.00000543|-0.00000083|-0.00004257|-0.00016534|-0.00012097|0.00001062|-0.00008395|0.00014907|0.07028292|0.07460006|0.00003234|0.00003236|0.00004593|0.00015888|-0.00009515|-0.00055769|-0.00008961|-0.00041415|-0.00015310|-0.00058363|0.00004536|0.00361218|0.00004583|-0.00065899|0.01352740|-0.00368802|-0.00095829|-0.00351301|-0.01677383|-0.00325417|-0.03431108|0.00032027|0.00039121|-0.01130159|0.00011032|-0.00028561|0.00038330|-0.00000292|0.00018253|-0.00084817|0.00037133|0.00002926|-0.00029632|0.00009290|-0.00015635|-0.00049522|0.00001446|-0.00001097|-0.00000552|0.00000173|0.00000047|-0.00000413|0.00000334|-0.00000122|-0.00000324|-0.00011795|-0.00003617|-0.00004786|-0.00013803|0.00000905|-0.00002774|0.00006046|0.00001303|0.00000008|0.00027730|0.00062684|-0.00000924|-0.00015836|-0.00036537|-0.00005936|0.02016020|0.00455504|0.03237476|-0.00001352|-0.00004410|0.00001918|0.00004938|-0.00000382|0.00004023|-0.00022109|-0.00000514|-0.00015861|-0.00189526|0.00078965|0.00173853|-0.00021594|-0.00104095|-0.00109792|0.00879132|0.01273083|0.02288732|-0.00284484|0.00403334|-0.00413733|-0.06644374|-0.02741841|-0.03650414|-0.01097535|-0.02466003|-0.03144048|-0.00237231|0.00003878|0.00192716|-0.00012589|0.00070828|-0.00041422|-0.00024188|-0.00050030|0.00015072|-0.00001098|0.00000111|-0.00000075|0.00003084|-0.00001226|-0.00000037|0.00000668|0.00000459|-0.00000830|-0.00001016|-0.00000404|-0.00000948|0.00002423|-0.00002202|0.00000793|0.00012172|-0.00003268|-0.00003292|-0.00119576|-0.00046117|-0.00038977|-0.00042778|-0.00014294|0.00012165|-0.00037609|-0.00026016|0.00116871|0.07708115|0.00000558|0.00003809|-0.00000420|-0.00002713|0.00001769|-0.00010554|0.00016208|0.00012116|0.00029011|-0.00067255|0.00048235|-0.00050042|-0.00077241|0.00068398|0.00128856|-0.00762616|-0.01844142|-0.02485795|0.00419318|-0.00422021|0.00469327|-0.02547199|-0.15791682|-0.13893401|-0.00559974|-0.00741082|-0.00847673|-0.00002609|0.00060225|0.00031841|0.00025198|-0.00060890|0.00052087|0.00019241|0.00036098|-0.00018847|0.00000683|-0.00000166|-0.00000158|-0.00001814|0.00000462|-0.00000308|-0.00000590|-0.00000478|0.00000496|0.00001500|0.00001827|0.00002040|-0.00000249|0.00000019|-0.00002068|-0.00009492|0.00001133|0.00001958|-0.00032108|0.00047479|0.00030811|-0.00007625|0.00012233|0.00031200|0.00033617|0.00074055|-0.00178452|0.03237003|0.16984552|0.00002604|0.00010176|-0.00006304|-0.00013670|-0.00013725|0.00013758|0.00019902|0.00047709|-0.00000265|-0.00097634|-0.00083377|0.00044428|0.00063935|-0.00049763|0.00021189|0.00050093|0.00191349|0.00343606|0.00007775|0.00111007|-0.00091748|-0.03481359|-0.13615686|-0.23565262|-0.00267179|0.00325119|0.00473418|0.00108112|0.00010761|0.00042460|0.00017212|-0.00000589|-0.00007237|0.00001494|0.00018227|0.00003389|0.00001294|-0.00000929|0.00000162|-0.00004002|0.00002374|0.00001040|-0.00000162|-0.00000909|0.00000339|0.00000784|0.00002007|-0.00001187|0.00001139|-0.00001913|-0.00000621|-0.00013329|0.00001773|0.00005792|-0.00027346|0.00000991|0.00067060|-0.00011438|0.00004305|-0.00090034|0.00001190|0.00005080|0.00034762|0.04122819|0.14969559|0.25181322|0.00001265|-0.00001950|0.00002662|0.00010272|-0.00005358|-0.00008964|-0.00011022|-0.00007786|-0.00003044|-0.00156153|0.00064591|-0.00117327|-0.00036174|-0.00123790|0.00159343|0.00801018|0.01184314|-0.02365168|-0.00257772|0.00287251|0.00438950|-0.06299480|-0.01992870|0.03086803|-0.00999637|-0.02315351|0.03320940|-0.00242672|-0.00003119|-0.00183097|-0.00020616|0.00076385|0.00053723|-0.00019777|-0.00045282|-0.00020344|-0.00000223|-0.00000285|-0.00000373|0.00002580|-0.00001099|-0.00000012|-0.00000181|0.00000824|-0.00000060|-0.00002007|-0.00003252|0.00001082|0.00000796|0.00000253|0.00001712|-0.00000760|-0.00000685|0.00000451|0.00020939|-0.00019695|0.00022628|-0.00246654|-0.00087193|-0.00070329|-0.00022481|-0.00004267|-0.00126266|0.00104135|0.00357710|-0.00481946|0.07359797|0.00000628|0.00001571|-0.00000696|-0.00013888|0.00006605|0.00013205|0.00001364|0.00007211|-0.00013478|-0.00045700|0.00002669|0.00032479|-0.00024859|0.00027803|-0.00164537|-0.00605543|-0.01803225|0.02624291|0.00398506|-0.00281736|-0.00557318|-0.01963201|-0.14205451|0.13431494|-0.00531342|-0.00710999|0.00943135|-0.00008426|0.00062363|-0.00035274|0.00023643|-0.00058630|-0.00047884|0.00016508|0.00030521|0.00021549|0.00000227|0.00000085|-0.00000255|-0.00002171|0.00000689|0.00000015|0.00000061|-0.00000292|-0.00000424|0.00003662|0.00002152|-0.00000538|-0.00003669|0.00000835|-0.00002559|0.00003765|0.00000046|-0.00001718|-0.00000178|0.00015819|-0.00013526|-0.00127389|0.00069702|-0.00042211|0.00008888|0.00035015|0.00218146|0.00325089|0.01483943|-0.01917690|0.02580127|0.15288884|-0.00004411|-0.00011128|0.00006877|0.00019889|0.00013218|-0.00016075|-0.00009032|-0.00046173|0.00054810|0.00066283|0.00132904|-0.00108666|-0.00072537|0.00052041|0.00016743|-0.00053424|-0.00115668|0.00304697|-0.00012672|-0.00089326|-0.00098485|0.03020254|0.13070065|-0.25190427|0.00344406|-0.00173799|0.00320902|-0.00097757|-0.00010654|0.00048761|-0.00018385|-0.00004264|-0.00002605|-0.00000207|-0.00017121|0.00002057|-0.00001149|0.00001102|0.00000076|0.00004418|-0.00002542|-0.00001442|0.00000228|0.00000615|-0.00000693|-0.00000765|-0.00000604|0.00001907|0.00004491|0.00000885|-0.00000284|-0.00000660|0.00000931|-0.00003636|0.00002439|0.00007975|0.00006583|0.00031786|-0.00067595|0.00131436|-0.00006058|-0.00011882|0.00036798|0.00391952|0.01696189|-0.02443706|-0.03609201|-0.14436388|0.26954538|-0.00000664|0.00001028|0.00001564|0.00002126|-0.00002127|-0.00001515|-0.00002143|-0.00000132|0.00001987|-0.00004779|-0.00013060|-0.00001507|0.00053995|-0.00009444|0.00001585|-0.00016978|0.00012791|-0.00003091|0.00022196|0.00006364|-0.00000102|0.00073720|-0.00170980|0.00017704|0.00428411|-0.00057686|-0.00005673|-0.42427995|-0.11998738|0.00916023|-0.00021895|0.00020971|-0.00003084|0.00011888|-0.00009661|0.00000821|0.00001841|0.00000671|-0.00000219|-0.00000309|-0.00000613|-0.00000164|-0.00000142|-0.00000136|-0.00000374|0.00000555|0.00000500|0.00000507|0.00001893|0.00001226|0.00000329|0.00000541|-0.00000367|-0.00000798|-0.00000168|0.00001592|0.00000155|-0.00001719|-0.00000377|0.00000905|-0.00017118|0.00006228|0.00002662|-0.00009890|-0.00006692|0.00002754|-0.00012962|-0.00007314|-0.00002576|0.41925456|-0.00000644|-0.00001495|0.00000205|0.00000273|0.00002987|-0.00001201|-0.00001780|-0.00003728|0.00000594|0.00003344|0.00017890|-0.00002066|-0.00028368|0.00010922|-0.00000742|-0.00115596|-0.00030697|0.00001811|0.00009464|-0.00048739|-0.00001089|-0.00189901|0.00579451|0.00012800|-0.00073285|0.00595334|0.00000426|-0.11982056|-0.06999987|0.00272001|-0.00002831|-0.00000913|0.00000767|-0.00000577|-0.00005969|-0.00000032|-0.00000568|0.00000032|0.00000018|0.00000720|-0.00000325|0.00000029|0.00000124|0.00000216|-0.00000083|-0.00000491|-0.00000437|-0.00000077|-0.00000415|-0.00000348|0.00000111|0.00000727|0.00000019|-0.00000212|-0.00001084|-0.00002540|-0.00003455|0.00001688|-0.00003465|0.00004617|0.00017698|0.00038741|-0.00000240|0.00074149|0.00016481|-0.00016625|0.00067711|0.00016056|0.00011104|0.12220502|0.05818340|-0.00000008|0.00000018|0.00000318|-0.00000476|-0.00000025|0.00001674|-0.00000209|0.00000080|-0.00001653|0.00004577|-0.00000130|0.00005472|0.00000643|-0.00001588|-0.00014513|0.00004848|-0.00000005|0.00009183|0.00000340|-0.00000907|-0.00012444|0.00012513|0.00011383|0.00714190|-0.00023124|-0.00003400|0.00447683|0.00933159|0.00276441|-0.03082854|0.00000727|-0.00000470|-0.00000478|0.00000053|0.00000266|-0.00003172|-0.00000059|-0.00000102|-0.00000038|-0.00000088|0.00000138|0.00000097|0.00000130|-0.00000020|-0.00000472|-0.00000206|-0.00000123|-0.00000695|-0.00000294|-0.00000139|-0.00000003|0.00001177|-0.00000087|-0.00000670|-0.00001255|-0.00001318|-0.00003580|-0.00001294|0.00001836|-0.00001137|0.00001602|0.00000446|0.00018512|0.00112409|0.00028768|-0.00023113|-0.00117136|-0.00032351|-0.00016333|-0.00928183|-0.00278487|0.01961353|-0.00001787|0.00038915|-0.00014661|0.00158210|0.00129862|-0.00120646|0.00046702|-0.00014372|-0.00020588|-0.00052247|0.00004169|0.00007314|-0.00967764|0.00317013|0.00067442|0.00926887|0.00899981|0.00094197|-0.01132511|-0.00183358|-0.00088022|-0.00097660|-0.00066295|-0.00011959|-0.00016481|-0.00008308|-0.00002871|0.00014503|-0.00010605|-0.00000044|0.00696763|0.00314470|0.00022777|-0.41002360|-0.18922974|-0.06461213|0.00017996|-0.00014181|0.00005637|0.00005185|-0.00016794|0.00006659|-0.00003506|-0.00001820|0.00004133|0.00002202|0.00004628|-0.00012553|-0.00013294|0.00016891|0.00002424|-0.00004045|-0.00001831|0.00000418|0.00006327|0.00001088|0.00003388|-0.00002774|0.00006935|-0.00003782|-0.00039173|-0.00104415|-0.00002967|0.00032278|-0.00032859|-0.00003043|0.00027768|-0.00028787|0.00002689|-0.00005861|0.00001196|0.00000153|0.41404642|0.00069409|0.00009809|0.00035347|0.00388576|-0.00347500|-0.00009684|-0.00113512|-0.00075162|-0.00037758|-0.00164569|-0.00100174|-0.00014834|0.00073462|0.00553922|0.00051925|0.00326544|-0.00404256|0.00004526|-0.00384653|-0.00314418|-0.00018224|0.00001398|-0.00002081|-0.00003825|-0.00006290|0.00021496|0.00000625|-0.00024250|0.00001662|0.00001401|-0.05479974|-0.03572587|-0.01057886|-0.12264446|-0.11307491|-0.02125841|0.00000880|0.00027947|-0.00006311|-0.00048387|0.00029202|-0.00012404|-0.00010534|0.00004320|0.00003959|-0.00024169|-0.00024008|-0.00022530|0.00024507|-0.00032805|0.00020750|0.00005866|-0.00007603|0.00004583|0.00013082|0.00044395|0.00012006|0.00014752|0.00047639|0.00000493|-0.00061313|0.00194977|-0.00004323|-0.00006098|0.00007626|0.00000769|-0.00007185|0.00008365|0.00000111|0.00005455|0.00002173|-0.00000224|0.17671449|0.15234551|-0.00087212|-0.00035377|-0.00010931|-0.00102297|-0.00203924|0.01743837|-0.00193768|-0.00093869|-0.00021294|0.00004914|0.00037385|-0.00118964|0.00052328|0.00078574|-0.01124097|0.00109256|0.00012159|0.00113011|-0.00124451|0.00006269|-0.00527792|0.00005383|-0.00001825|0.00132823|-0.00000517|-0.00002123|0.00006771|0.00001524|0.00001888|-0.00006811|-0.00258893|-0.00048490|0.00531561|-0.06193253|-0.03149726|-0.05731933|-0.00011090|0.00017318|-0.00002363|0.00004169|0.00010976|-0.00001554|0.00001394|-0.00014032|-0.00019060|0.00247932|0.00241851|0.00038459|0.00027156|-0.00045250|0.00004654|-0.00002274|0.00012157|-0.00012291|-0.00014311|-0.00034363|-0.00004236|0.00016781|0.00039291|-0.00003594|-0.00009261|-0.00004176|0.00078891|-0.00013895|0.00015575|-0.00003245|0.00014973|-0.00017466|-0.00003833|0.00000289|-0.00000174|0.00002674|0.06525119|0.03177351|0.04939317| 163.11095 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 |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| 41.1275 78.0995 87.5480 133.1577 167.7432 220.0310 239.4947 251.4310 302.6737 366.4741 387.5255 408.3855 484.0737 501.0299 562.1025 595.6498 625.7172 729.4372 753.2369 798.0809 820.8326 829.3874 911.9879 934.3892 961.6515 999.5638 1036.7738 1059.9803 1065.3589 1078.5223 1094.2742 1108.0247 1177.2046 1235.8692 1258.2685 1298.6861 1330.8821 1353.8097 1367.6673 1386.2393 1432.9956 1452.5129 1462.5229 1490.7408 1525.6139 1552.1970 1565.8987 1589.2255 1611.9796 1636.2561 1641.4937 1644.0861 1680.0653 1862.7260 1951.5514 2421.2839 3180.5850 3194.4379 3207.6655 3221.5913 3229.7407 3265.2998 3269.5944 3277.3630 3289.8310 3311.8228 3661.7145 3789.3177 3794.5237 4.3336 3.8057 3.1177 4.1653 2.8121 2.4723 1.1198 3.3489 3.5834 5.0986 2.4866 2.4659 4.9295 5.1559 3.5647 3.3629 3.6917 2.9064 4.4682 1.2799 2.9987 1.3836 2.1486 1.2216 2.5407 2.1035 2.6539 1.2984 1.3048 1.7851 2.3617 1.8482 1.9591 1.8830 1.7880 1.9966 1.6839 2.5902 1.1535 1.1854 1.3792 1.3824 1.3307 1.5800 1.5181 1.7819 1.3464 2.4610 1.0983 1.0539 1.0765 1.0779 1.1016 10.3934 10.1772 5.6776 1.0839 1.0726 1.0411 1.0654 1.0618 1.1022 1.1009 1.0995 1.0978 1.0998 1.1719 1.0750 1.0744 0.0043 0.0137 0.0141 0.0435 0.0466 0.0705 0.0378 0.1247 0.1934 0.4034 0.2200 0.2423 0.6806 0.7626 0.6636 0.7030 0.8516 0.9111 1.4936 0.4803 1.1904 0.5608 1.0529 0.6284 1.3843 1.2383 1.6808 0.8595 0.8725 1.2234 1.6662 1.3369 1.5996 1.6945 1.6678 1.9840 1.7573 2.7971 1.2712 1.3422 1.6687 1.7184 1.6770 2.0688 2.0818 2.5295 1.9452 3.6622 1.6815 1.6625 1.7089 1.7167 1.8319 21.2475 22.8370 19.6112 6.4602 6.4486 6.3113 6.5149 6.5258 6.9241 6.9340 6.9583 7.0003 7.1070 9.2577 9.0943 9.1145 0.2042 0.2875 0.7674 0.2583 0.3367 1.6541 0.4131 2.7184 0.7238 5.1225 8.1207 1.2955 16.9339 3.4924 0.9330 13.1008 6.7412 9.4153 9.2298 48.4771 5.2599 42.0043 9.1608 44.3107 19.9917 8.1836 7.8864 0.3204 63.4676 59.6789 7.4033 2.3610 14.0332 18.2412 64.6430 35.8643 112.8916 67.7894 15.2661 6.2388 17.3404 46.2950 69.4176 109.8745 19.9096 9.4916 1.4755 442.2583 6.5238 3.4252 8.6349 4.2369 7.4140 102.8459 274.9247 0.3041 13.9254 56.1748 30.0536 49.2961 7.4916 27.5689 6.9515 53.8000 53.8085 16.3915 63.3616 11.5291 79.5733 0.1294 1.9248 1.4671 3.7222 1.1057 0.8998 0.6119 2.3927 1.9993 1.4766 11.4822 0.8991 3.1044 6.5388 2.2004 2.3284 2.3651 1.6584 5.5633 2.7235 11.7853 4.5765 0.3053 2.6238 9.9937 3.7708 1.6625 1.9368 1.9985 0.7750 9.2267 7.7734 4.0796 4.2813 0.5234 5.3636 5.7511 0.7817 12.8681 6.0809 2.4800 2.8662 8.2874 13.7731 2.7823 1.2700 0.9540 5.3952 8.5386 13.3658 17.0894 11.6318 8.7963 17.4431 22.3366 128.4947 78.3108 76.5897 90.7275 111.8908 62.4438 46.1963 51.4455 117.7307 89.2767 54.7706 32.2556 85.3157 74.7115 0.7473 0.7459 0.7495 0.7092 0.6889 0.7457 0.6892 0.6458 0.2522 0.0990 0.7464 0.5882 0.7114 0.6650 0.4918 0.7456 0.7359 0.7188 0.1989 0.7462 0.1348 0.4182 0.5318 0.7472 0.2009 0.2251 0.2648 0.7000 0.6903 0.7428 0.5162 0.5635 0.5253 0.4360 0.5767 0.4451 0.6886 0.6428 0.7446 0.7495 0.6963 0.7342 0.7012 0.7420 0.2383 0.4658 0.6340 0.7164 0.7052 0.7475 0.7327 0.7460 0.7158 0.5430 0.2083 0.2819 0.3865 0.2481 0.0487 0.1056 0.0395 0.7044 0.5244 0.3421 0.5266 0.6189 0.2402 0.2848 0.2660 0.8553 0.8545 0.8568 0.8298 0.8158 0.8543 0.8160 0.7848 0.4029 0.1801 0.8548 0.7407 0.8313 0.7988 0.6594 0.8543 0.8478 0.8364 0.3318 0.8547 0.2375 0.5898 0.6944 0.8553 0.3346 0.3675 0.4187 0.8235 0.8168 0.8524 0.6809 0.7208 0.6888 0.6072 0.7315 0.6160 0.8156 0.7826 0.8536 0.8568 0.8210 0.8467 0.8244 0.8519 0.3848 0.6355 0.7760 0.8348 0.8271 0.8555 0.8457 0.8545 0.8343 0.7039 0.3448 0.4398 0.5575 0.3975 0.0929 0.1910 0.0760 0.8266 0.6880 0.5098 0.6899 0.7646 0.3873 0.4433 0.4203

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 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 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

732.67238 3557.26525 4204.99842 0.99998 0.00602 0.00162 -0.00602 0.99998 -0.00177 -0.00163 0.00176 1.00000 1 0.11822 0.02435 0.02060 2.46323 0.50734 0.42919 59.17 112.37 125.96 191.58 241.35 316.58 344.58 361.75 435.48 527.27 557.56 587.58 696.47 720.87 808.74 857.01 900.27 1049.50 1083.74 1148.26 1181.00 1193.30 1312.15 1344.38 1383.60 1438.15 1491.69 1525.08 1532.81 1551.75 1574.42 1594.20 1693.73 1778.14 1810.37 1868.52 1914.84 1947.83 1967.77 1994.49 2061.76 2089.84 2104.24 2144.84 2195.02 2233.27 2252.98 2286.54 2319.28 2354.21 2361.74 2365.47 2417.24 2680.05 2807.85 3483.69 4576.15 4596.08 4615.12 4635.15 4646.88 4698.04 4704.22 4715.39 4733.33 4764.97 5268.39 5451.98 5459.47 0.228402 0.239668 0.240613 0.190644 -511.424709 -511.413443 -511.412498 -511.462467 1.675968D-04 MUNgauss RevisionA2.1 retrievium 24-Nov-2022 GDB_13 Smiles: CC1CCN(C(=N)CC#C)C1=N RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 21.415701 44.846848 9.520706

20.911144 5 6 7 4 1

|36.858105| |12.517536|36.858105| |7.381397|12.475902|36.858105| |5.038047|7.960993|12.486782|36.858105| |5.190323|8.072694|8.114514|13.012451|53.358707| |3.852052|5.148965|5.172861|7.583743|18.721768|36.858105| |3.561497|4.424030|4.120305|5.209815|11.257468|15.170360|53.358707| |3.123794|4.018657|4.441416|6.736813|10.593105|12.449608|10.501729|36.858105| |2.573172|3.133957|3.318127|4.441941|6.930127|7.591033|9.096409|12.987235|36.858105| |2.240630|2.645252|2.752394|3.480776|5.330759|5.349484|7.197393|7.180698|16.060172|36.858105| |7.480078|12.548245|7.991061|8.016171|18.318533|7.678326|9.099752|5.008427|3.826449|3.159836|36.858105| |6.541034|7.824964|5.353394|5.298501|10.745254|6.322254|9.146211|4.222762|3.495320|2.992827|15.273134|53.358707| |17.538517|8.831184|6.646879|4.468699|5.812786|3.283274|4.103002|2.790399|2.325079|2.043021|5.473255|6.551764|0.500000| |17.613869|8.847908|5.439467|4.225607|6.291195|3.618341|4.760976|2.902607|2.453071|2.163928|6.833986|9.564423|0.300210|0.500000| |17.556209|8.817109|6.726092|4.747978|6.758564|3.785633|4.812037|3.082599|2.553791|2.229899|6.747420|8.366759|0.300589|0.302204|0.500000| |8.899516|17.484496|8.909727|6.898298|9.156969|4.675764|5.542309|3.784316|3.009554|2.564370|9.058728|8.959069|0.213656|0.213459|0.173546|0.500000| |6.259230|8.667824|17.584924|8.742029|7.890374|4.158580|4.640764|3.813309|2.950056|2.493047|5.707106|5.769346|0.180025|0.132535|0.153949|0.218596|0.500000| |7.024221|8.840447|17.541245|8.861442|9.285899|4.736028|5.292771|4.125144|3.154009|2.644417|6.772305|6.735123|0.175446|0.142270|0.208707|0.174775|0.301297|0.500000| |4.387003|6.650058|8.789601|17.517279|12.264715|6.507408|6.361376|6.373258|4.364786|3.456542|6.409261|6.248447|0.112610|0.106040|0.110679|0.188033|0.220038|0.174728|0.500000| |4.169244|5.732712|8.768623|17.623769|12.260151|6.877815|6.519837|7.256413|4.698318|3.646628|5.906581|5.917579|0.105479|0.098418|0.114930|0.139088|0.195975|0.223030|0.301532|0.500000| |3.001228|3.609985|3.468439|4.345415|8.213697|10.176114|25.901017|7.579917|8.152118|6.745170|4.958321|6.821193|0.072369|0.082158|0.083154|0.094323|0.082341|0.092028|0.112202|0.116194|0.500000| |3.089349|4.052882|4.567912|7.192529|9.702109|8.853217|8.122741|17.571877|9.128035|6.005099|4.748070|5.330992|0.078116|0.079422|0.082627|0.110415|0.113024|0.112687|0.219223|0.207105|0.159479|0.500000| |3.089108|3.890148|4.569343|6.797138|9.475477|8.882075|8.288078|17.562528|9.137323|6.012848|4.629581|5.269033|0.077318|0.078203|0.086695|0.098890|0.109011|0.123605|0.166194|0.239520|0.164152|0.304054|0.500000| |2.005268|2.318079|2.388768|2.917727|4.405027|4.181991|5.843500|5.134487|8.491388|18.017787|2.720469|3.577098|0.051159|0.054230|0.055524|0.062784|0.060846|0.064163|0.080853|0.084375|0.149059|0.126436|0.126554|0.500000| |4.901587|5.782588|4.519249|4.846803|10.224166|7.226924|12.438273|4.576097|3.904087|3.351902|10.186100|25.889471|0.107129|0.143301|0.133476|0.142116|0.101711|0.118508|0.118320|0.115285|0.177873|0.113459|0.113632|0.081401|0.500000| 511.116281 -2556.635546 923.599978 -71.294298 -1193.213584 681.560473 -511.653112 2.001050 4010000000000002 41A2CBFEE5FFFFFC 413B57443745D16F 4076C00000000000 C000000000000000 40BEECFFFFFFFFFF