Version2.5 2023-01-04T10:22:17Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 30-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=NC2C(N1)C21CCNC1=N RHF 6-31G(d) (6D,7F) CC1=NC2C(N1)C21CCNC1=N C1[X(C8H12N4)] 66 C1 204 CC1=NC2C(N1)C21CCNC1=N CC1=NC2C(N1)C12CCNC1=N CC1=NC2C(N1)C23CCNC3=N InChIKey=GOMJYYNQFOIASN-UHFFFAOYSA-N InChI=1S/C8H12N4/c1-4-11-5-6(12-4)8(5)2-3-10-7(8)9/h5-6H,2-3H2,1H3,(H2,9,10)(H,11,12) InChI=1/C8H12N4/c1-4-11-5-6(12-4)8(5)2-3-10-7(8)9/h5-6H,2-3H2,1H3,(H2,9,10)(H,11,12)/f/h9-11H CC1=NC2C(N1)C21CCNC1=N C01[X(C8H12N4)] 66 C1 204 CC1=NC2C(N1)C21CCNC1=N C[C@@H]1N[C@@H]2[C@H](N1)[C@@]12CCN[C@H]1N C[C@@H]1N[C@@H]2[C@H](N1)[C@]23CCN[C@H]3N InChIKey=LHDBEVMKUKAYEE-CBQIKETKSA-N InChI=1S/C8H16N4/c1-4-11-5-6(12-4)8(5)2-3-10-7(8)9/h4-7,10-12H,2-3,9H2,1H3/t4-,5-,6+,7-,8+/m1/s1 InChI=1/C8H16N4/c1-4-11-5-6(12-4)8(5)2-3-10-7(8)9/h4-7,10-12H,2-3,9H2,1H3/t4-,5-,6+,7-,8+/m1/s1 5.271466381287D+02 -2.682169314801D+03 724.8200445068 -527.6825794 1-A 2005.3045 44 160 204 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.58021 -15.57372 -15.52895 -15.50981 -11.30547 -11.30398 -11.26687 -11.26143 -11.24802 -11.23402 -11.23320 -11.23160 -1.32934 -1.28248 -1.16183 -1.15436 -1.12322 -1.02060 -0.98627 -0.91047 -0.82716 -0.81930 -0.78463 -0.74298 -0.70776 -0.68698 -0.66623 -0.64768 -0.60887 -0.60335 -0.59020 -0.56809 -0.55018 -0.54606 -0.53297 -0.51538 -0.50674 -0.49358 -0.45157 -0.44167 -0.40591 -0.37602 -0.35151 -0.32058 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.18600 0.20749 0.21734 0.23315 0.25749 0.27673 0.27718 0.29242 0.29699 0.30890 0.32066 0.33195 0.34078 0.34323 0.35977 0.37296 0.38602 0.40678 0.41957 0.44431 0.46542 0.48111 0.51554 0.52924 0.54292 0.57268 0.65437 0.67392 0.70810 0.73620 0.74795 0.77142 0.77234 0.79783 0.80798 0.82358 0.82655 0.83539 0.84985 0.85453 0.87376 0.88653 0.90325 0.90585 0.92743 0.96130 0.98125 0.99336 1.01247 1.03052 1.04497 1.05289 1.06052 1.06768 1.08736 1.09948 1.12034 1.12694 1.14533 1.16079 1.16386 1.17103 1.17825 1.19581 1.20783 1.20930 1.21693 1.22053 1.23732 1.25665 1.25898 1.28975 1.30633 1.34483 1.37883 1.44484 1.45349 1.47672 1.52554 1.55167 1.58262 1.62802 1.66405 1.68176 1.69865 1.72633 1.74651 1.77242 1.83868 1.84488 1.89193 1.94281 1.97177 1.99696 2.01883 2.04313 2.05850 2.06897 2.11470 2.16273 2.16869 2.18587 2.20738 2.22109 2.25424 2.28276 2.29263 2.32328 2.32830 2.34283 2.36072 2.39063 2.40984 2.44771 2.48138 2.51504 2.52969 2.55941 2.59196 2.60492 2.61279 2.63579 2.67219 2.68851 2.75323 2.78264 2.79659 2.83291 2.83909 2.88025 2.89143 2.90996 2.95309 2.97227 2.99486 3.04880 3.06312 3.08597 3.10069 3.12005 3.14843 3.19256 3.22302 3.23617 3.43881 3.45831 3.48118 3.52474 4.35795 4.41941 4.48532 4.54180 4.56951 4.65700 4.69902 4.80280 4.88230 4.98721 5.02510 5.15000

13.78463 -0.5648 4.2062 3.1974 5.3137 |XX|YY|ZZ|XY|XZ|YZ| -59.2648 -74.1633 -73.2055 -0.9382 2.6986 1.1288

|XX|YY|ZZ|XY|XZ|YZ| 9.6130 -5.2854 -4.3277 -0.9382 2.6986 1.1288

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -31.7716 18.1052 15.0435 3.3086 16.6628 15.8777 -1.5792 3.7831 -0.2854 -0.3394

0 |0.59278813|0.01587811|0.60713162|0.01151410|-0.00450224|0.68283981|-0.23057944|0.07056792|-0.00557668|0.77272946|0.07314929|-0.13433762|0.00087126|-0.29526776|0.41397629|-0.00529684|-0.00318512|-0.10708154|-0.12986378|0.12725739|0.85091996|-0.01627781|0.00940162|0.03398359|-0.25099960|0.10479436|0.23216251|0.50979005|0.00972984|-0.00366088|-0.01730902|0.09949528|-0.14923809|-0.14964350|-0.20050300|0.23123019|0.00614443|0.00076537|0.00309819|0.18089224|-0.13481308|-0.47848342|-0.15814707|0.13795284|0.71757354|0.00517848|0.00652763|0.00135751|-0.05482657|0.03594356|0.02376200|-0.20285903|0.05489848|-0.01745619|0.56129351|0.00651224|0.01190508|-0.00275167|0.03334992|-0.01459768|-0.01838749|0.05582295|-0.11759325|0.00119866|-0.14967441|0.60211672|0.00193266|0.00057281|-0.00433605|0.03200701|-0.01061831|0.01031139|-0.07163069|0.01600434|-0.10837824|0.01573377|0.23026989|0.59112271|0.00162112|0.00098991|-0.00002003|-0.04367526|0.01736250|-0.03138938|-0.01137345|0.01876262|-0.01799400|-0.05675590|0.01864611|0.02487972|0.56647812|0.00026474|0.00247009|0.00055691|0.02981305|-0.00997764|0.02602616|0.00317052|-0.00639794|0.00125360|0.01516747|-0.05994451|-0.00084473|-0.17847421|0.51899963|-0.00245182|-0.00311638|-0.00733383|-0.02652062|0.01075474|0.00595792|-0.02318345|0.02329068|-0.03272830|-0.03818715|-0.04230857|-0.22854395|0.00566912|-0.19655951|0.65646324|-0.01354926|0.00550606|-0.03550650|-0.16503297|0.06981008|-0.08711857|0.01836730|0.00755551|-0.00610699|-0.00330251|-0.00125199|0.01665912|-0.23596327|0.06056869|0.03883789|0.52773510|0.01028102|0.00188981|0.01961145|0.04831430|-0.10677121|-0.00277414|0.00700373|0.03528250|-0.00076684|0.01940382|-0.01804232|-0.01940426|0.08548127|-0.10133481|-0.02588624|-0.22665130|0.35919909|-0.00064095|0.00182605|0.00584183|-0.06340181|0.03234585|-0.24314536|0.00874342|-0.02336675|-0.11171446|0.01540418|-0.00285189|-0.04344344|0.02095244|-0.01855727|-0.12056416|0.02505356|0.26044181|0.83769024|0.00157555|0.00368920|-0.00028210|-0.00428095|-0.00470047|-0.00266733|-0.03818744|-0.01544853|0.00505077|-0.11521999|-0.04431990|-0.08580127|-0.08957040|-0.01937027|0.08870397|-0.04492398|-0.01812142|0.00651058|0.65723404|-0.00103416|-0.00186506|-0.00009661|0.00596067|0.00218556|0.00079660|0.00974775|0.01513382|-0.00195302|-0.05263643|-0.14886374|-0.07874794|-0.03094597|-0.12249359|0.08742583|0.00984434|0.01558265|-0.00159591|0.04590660|0.67207731|-0.00033534|0.00083883|-0.00068309|0.00172059|-0.00294324|0.00421346|-0.01448724|-0.00506591|-0.00385196|-0.03486292|-0.03755415|-0.06490999|0.05012262|0.05345856|-0.08836393|0.01123070|0.00328990|-0.00484919|-0.00811517|-0.02792256|0.31010151|0.00003483|-0.00024882|0.00000713|-0.00014153|-0.00084730|-0.00044943|0.00224312|-0.00073440|0.00026492|-0.00172815|-0.01879699|0.00354034|-0.00107392|-0.01327666|-0.00335386|0.00091970|0.00002953|0.00115358|-0.09326625|0.00458369|-0.00039622|0.60435388|-0.00005735|-0.00007694|0.00012948|-0.00096637|0.00051300|0.00147276|0.00361079|-0.00029936|-0.00071703|-0.00403410|-0.01165972|0.00320916|-0.00852795|-0.00894540|0.00206134|0.00493507|-0.00000447|-0.00169518|0.01741068|-0.21964662|0.01074923|-0.08843270|0.55237392|0.00011588|0.00001639|0.00018338|0.00049091|0.00062192|0.00113410|0.00286448|0.00306034|0.00060205|0.01136501|-0.02336737|0.00268827|-0.01411416|0.02722225|-0.00212769|-0.00307603|-0.00434349|0.00138340|0.00306008|0.01641363|-0.09212604|-0.02972997|-0.00050280|0.67512701|-0.00004478|0.00001711|-0.00002110|-0.00048196|0.00011720|0.00025203|0.00006650|0.00023821|0.00022720|-0.00090822|0.00149059|0.00089244|-0.00091303|-0.00045099|0.00005049|0.00022780|0.00026003|-0.00057739|-0.00832695|-0.01790637|-0.00038141|-0.18780396|-0.03947477|-0.03483154|0.53092942|-0.00013312|-0.00007499|0.00004704|0.00031650|0.00052692|0.00035415|0.00247890|0.00047670|-0.00050643|0.00067116|-0.00633711|0.00192990|-0.00230777|-0.00278170|-0.00102749|0.00179120|0.00030403|0.00013805|-0.03318083|-0.01786367|-0.01055638|-0.02218793|-0.09864144|-0.00900747|0.06634983|0.67143246|-0.00004056|-0.00002407|-0.00000885|-0.00051569|-0.00049942|-0.00060369|0.00004339|-0.00033263|0.00011100|-0.00150095|0.00050304|0.00047605|0.00038678|-0.00057052|-0.00051999|0.00091973|0.00151481|-0.00039379|0.00443941|-0.00018630|0.00213292|-0.02931492|-0.00758585|-0.10845632|-0.01057409|-0.02430430|0.66303300|0.00026194|0.00025373|-0.00000333|0.00042606|-0.00031122|-0.00022770|-0.00249323|-0.00076117|0.00065316|-0.00028515|0.00435296|-0.00027114|0.00116117|0.00345229|-0.00023711|-0.00319655|-0.00140604|0.00030821|-0.04481215|-0.03432938|0.00369255|-0.04259177|0.02958869|0.01202610|-0.16408327|0.05199551|0.01843851|0.91132130|-0.00004861|-0.00018954|-0.00004252|-0.00005160|-0.00008880|-0.00066548|-0.00117308|0.00141898|0.00063723|0.00213934|-0.00032506|-0.00091667|0.00278962|-0.00103167|0.00090626|-0.00055227|0.00115986|0.00000228|-0.01076011|-0.00135323|-0.00062758|0.00384902|0.00261415|0.00125203|0.05873312|-0.20754962|-0.06138512|0.00404226|0.68391504|-0.00002369|-0.00000766|-0.00002167|-0.00000758|0.00015486|0.00081616|0.00118246|-0.00028689|-0.00002794|-0.00100136|-0.00197060|0.00065726|-0.00247972|0.00131805|-0.00098679|-0.00048198|-0.00060268|-0.00000252|0.00168960|0.00037667|0.01351326|-0.00539904|0.00814002|0.00377300|0.00912713|-0.03582569|-0.08316717|0.12071858|0.07247157|0.13719902|-0.00015076|0.00034034|0.00023643|-0.00248951|0.00159867|0.00282952|0.00793853|-0.00252886|0.00053395|-0.03040387|-0.00914967|0.00632875|-0.03164403|-0.01156347|-0.00163978|0.00917325|0.00000661|-0.00550406|-0.22021736|0.05576388|-0.00101715|0.00297445|0.01677136|0.00026232|0.02629232|0.00597597|0.00029275|-0.22738534|-0.08564653|-0.01769018|0.72511676|0.00067533|0.00106104|0.00009537|0.00054314|-0.00033485|-0.00088654|-0.00397841|-0.00558258|0.00083445|-0.01169791|0.01389569|-0.00028625|-0.00380261|0.01179759|-0.00193363|-0.00517742|-0.00501197|0.00151969|0.01563767|-0.11743240|0.00146975|0.03224125|-0.02105683|-0.00171621|0.00453015|-0.05667205|0.01014866|-0.06849973|-0.26152934|-0.02496902|-0.15859110|1.07144027|0.00042995|0.00041429|0.00056147|-0.00160387|-0.00048858|-0.00859978|-0.00794360|-0.00398200|0.00221764|-0.02630341|0.01561094|0.00081221|0.03017949|-0.01633457|0.00145113|0.01008335|0.00417325|0.00025182|-0.00084006|0.00179670|-0.08848566|-0.00375523|0.00109433|0.00234192|-0.00380465|-0.00898420|-0.00591552|0.00484848|0.01587322|-0.06113572|0.00764294|-0.00729478|0.24246267|0.00002747|-0.00010939|-0.00002792|0.00042396|-0.00036919|-0.00055589|-0.00206242|0.00050082|0.00067481|0.00228132|0.00446182|-0.00172786|0.00193409|0.00513247|0.00074664|-0.00252773|-0.00032755|0.00064446|-0.01470689|0.03836501|-0.00070084|-0.00809826|-0.00029834|0.00068144|-0.00604612|-0.00238400|0.00191167|0.02997902|-0.02895099|-0.00165337|-0.21429907|0.21620777|-0.00480104|0.68226592|-0.00021572|-0.00020036|0.00000538|-0.00136027|0.00049918|0.00086875|0.00278308|0.00147173|0.00022271|-0.00567197|-0.00706439|0.00098074|-0.00679267|-0.00800171|0.00143148|0.00365677|0.00211350|-0.00216490|0.02875305|-0.00721368|-0.00111910|0.00118327|0.00180042|-0.00076461|-0.01228142|0.00629190|0.00047916|-0.00364622|-0.08506612|0.01342625|0.15047619|-0.62160862|0.01079333|-0.22608914|0.76565788|0.00002693|-0.00004889|0.00016541|-0.00013028|-0.00005044|-0.00146300|-0.00028787|0.00078290|0.00148005|0.00205429|-0.00043501|-0.00026013|-0.00102906|0.00118925|0.00054549|0.00029355|-0.00084634|0.00186295|-0.00092178|-0.00009786|-0.00113755|-0.00002576|-0.00048420|0.00056673|0.00160468|-0.00021279|0.00667943|-0.00144437|0.00498924|0.03428431|-0.00551651|0.01009659|-0.08592860|0.00331945|-0.01808276|0.07992076|-0.09846900|0.00632887|-0.09723882|-0.01123476|-0.00058948|-0.03832838|0.00320372|-0.00149957|0.00116890|0.00015907|-0.00003023|-0.00006207|0.00031459|0.00048024|-0.00166317|-0.00592017|0.00427305|0.00269609|-0.00022882|-0.00006701|-0.00014599|0.00000727|0.00006545|-0.00007145|-0.00001147|0.00002159|0.00003318|-0.00007331|-0.00005258|0.00002128|0.00014609|-0.00000257|0.00009745|-0.00007096|0.00002517|0.00004782|0.10254676|0.00538514|-0.05871477|0.01362054|0.00549890|-0.00184315|0.02111480|-0.00171026|0.00028376|-0.00042777|-0.00028897|-0.00018903|0.00007225|0.00030476|0.00037913|0.00088429|0.00452591|-0.00102681|-0.00180252|0.00014881|-0.00004439|0.00003015|0.00004110|-0.00006620|-0.00009235|-0.00000293|0.00000258|0.00000405|0.00001725|0.00000396|0.00001108|-0.00008051|0.00002564|-0.00010622|0.00004056|-0.00003513|-0.00001826|-0.00925035|0.05728559|-0.10505152|0.01753596|-0.32378615|0.00214343|-0.00013656|0.00183859|0.00115236|-0.00050812|0.00093331|-0.00019050|0.00029409|0.00012683|0.00050112|-0.00031540|0.00021925|0.00016307|-0.00068281|0.00096892|-0.00013144|0.00000841|0.00003495|0.00000936|0.00000816|-0.00004521|0.00001198|0.00001262|0.00001035|-0.00005671|-0.00001469|0.00001248|0.00010641|-0.00005430|0.00003929|-0.00004532|0.00004787|0.00000086|0.11164482|-0.01704988|0.34507747|-0.06189516|-0.02757601|-0.01430367|0.00868981|0.03537055|0.01645883|-0.00320891|0.00164815|-0.00102679|-0.00178799|-0.00227166|-0.00019208|-0.00051192|-0.00001820|0.00121209|0.00124925|-0.00197756|-0.00048069|-0.00112565|0.00057783|0.00018454|-0.00016585|0.00036878|0.00030669|-0.00006765|-0.00003917|-0.00005271|-0.00011092|-0.00008925|0.00004535|0.00015305|-0.00027490|-0.00026059|-0.00005720|0.00002566|-0.00001853|-0.00182466|-0.01335024|-0.00329286|0.06286587|-0.02842936|-0.30018114|-0.09525488|-0.00415514|-0.01434949|-0.00766681|0.00179673|-0.00090193|0.00113750|0.00052346|0.00104918|0.00016432|0.00052927|-0.00002458|-0.00031406|0.00013431|0.00100057|-0.00005693|0.00062171|-0.00037957|-0.00029759|0.00014533|-0.00024964|-0.00013275|0.00002939|-0.00003608|0.00001996|0.00014367|0.00011754|-0.00002722|-0.00025514|0.00015557|0.00016539|0.00007888|-0.00001188|0.00003358|-0.00015775|0.00507725|0.00072643|0.03061806|0.32529866|-0.01391080|-0.09525956|-0.09475792|0.00127896|0.00049014|-0.00187122|0.00126649|-0.00123599|0.00040100|0.00006308|0.00074571|-0.00020276|-0.00028296|0.00000980|0.00036569|0.00002349|-0.00000852|-0.00044114|0.00017337|-0.00024072|-0.00000956|0.00002609|-0.00011345|-0.00002753|0.00002899|-0.00000730|0.00002356|0.00004510|0.00008280|-0.00004626|-0.00018748|-0.00000536|0.00010325|0.00003858|0.00001494|-0.00000054|-0.00277579|-0.03354911|-0.00941672|0.01331383|0.10698021|0.09562608|-0.18019800|-0.09113302|0.10595375|-0.01929070|-0.02006460|0.02212096|-0.00478967|0.00215732|-0.00031041|0.00099232|0.00204460|0.00085178|-0.00036100|0.00097167|0.00005284|0.00265098|0.00075961|-0.00121034|0.00042894|-0.00018055|0.00027297|-0.00004568|-0.00002379|-0.00003674|0.00002876|0.00000863|0.00002908|-0.00008012|-0.00004746|0.00001989|0.00021026|-0.00000373|-0.00015857|-0.00013008|0.00008627|-0.00005857|0.01193067|0.00872378|-0.00727708|-0.00191360|-0.00221106|0.00116703|0.19190307|-0.09182227|-0.12631307|0.08508795|0.01376434|0.01293312|-0.01386184|0.00308899|-0.00144770|-0.00036813|-0.00060773|-0.00174570|-0.00052559|-0.00020617|-0.00008274|-0.00006796|-0.00085886|-0.00006011|0.00015867|-0.00029552|0.00011987|-0.00009702|0.00006743|-0.00006330|-0.00004170|0.00002120|0.00001894|0.00003016|-0.00000531|0.00005378|-0.00002081|-0.00006640|-0.00009322|0.00000304|0.00002844|0.00003406|0.00001019|0.00055974|-0.00078684|0.00009219|-0.02309093|-0.01634523|0.02183596|0.09936726|0.13377616|0.10737045|0.08471756|-0.15760898|-0.00013956|-0.00215664|-0.00127916|0.00149766|0.00020787|0.00053812|-0.00009885|-0.00041488|0.00031085|0.00021652|-0.00054961|0.00020219|-0.00053973|0.00039187|0.00002384|-0.00010529|0.00008741|-0.00017070|0.00003597|-0.00003777|-0.00003558|-0.00002314|0.00000023|0.00000445|0.00003348|0.00000796|-0.00000573|-0.00015389|0.00003056|0.00002856|0.00005430|-0.00006502|0.00000900|0.02366289|0.01705685|-0.01612996|-0.01092885|-0.00660569|0.01002465|-0.12097675|-0.09260120|0.16391431|-0.00077075|-0.00102407|0.00133055|-0.00411189|0.00386986|-0.00517089|-0.01141035|0.02265986|0.01790384|-0.09051538|0.09046356|0.05416614|-0.00332240|0.00263795|-0.00040665|-0.00042298|0.00016903|0.00328263|0.00653002|-0.01995179|-0.01329164|-0.00137481|0.00015484|-0.00345011|0.00073276|-0.00081851|0.00035477|-0.00027941|0.00052915|0.00003785|0.00345723|-0.00298221|0.00119150|-0.00048961|0.00109784|0.00036504|0.00007516|-0.00001216|-0.00004604|-0.00004732|0.00010728|0.00003174|-0.00050959|0.00031987|0.00010654|0.10182427|0.00005324|0.00035238|-0.00054106|0.00159007|-0.00114525|0.00338974|0.00355857|-0.00409238|-0.00493818|0.09340436|-0.25724162|-0.13644758|-0.00747270|0.01027935|0.00296589|-0.00100744|0.00199043|0.00335894|0.00523269|-0.01684829|-0.01241528|-0.00095622|0.00009103|-0.00307953|0.00063942|-0.00077510|0.00019223|0.00006877|0.00045910|0.00016309|0.00326954|-0.00164551|0.00150648|0.00017705|0.00163744|0.00088208|-0.00003424|0.00000938|-0.00001196|0.00003503|-0.00006520|0.00000859|0.00021533|-0.00010342|-0.00002825|-0.09730162|0.26722065|-0.00037797|-0.00084138|0.00104757|-0.00367211|0.00197605|-0.00411453|-0.00267367|0.01383772|0.01388676|0.05392070|-0.13776882|-0.15142916|0.00719741|-0.02314559|-0.00625604|0.00060408|-0.00372505|-0.00356528|-0.00209638|0.00197404|-0.00220942|0.00075593|0.00061565|0.00068725|0.00002742|0.00023886|-0.00009955|-0.00022583|0.00077332|-0.00033255|-0.00010417|-0.00274994|0.00052763|0.00042237|0.00062151|0.00011220|0.00008380|-0.00003042|-0.00000021|-0.00001502|0.00009882|-0.00002539|-0.00045144|0.00018960|0.00005081|-0.05587681|0.14670850|0.14880037|-0.00018089|-0.00003097|-0.00176765|-0.00311704|0.00412653|0.00364752|-0.00128697|0.00062605|-0.00237529|-0.00303791|0.00463738|-0.00007972|-0.09882818|0.08953784|-0.06831713|-0.01559549|0.01751413|-0.02046124|0.00609617|-0.01723687|0.01177070|-0.00064122|0.00072073|0.00421768|0.00047525|-0.00000574|0.00020769|-0.00057576|0.00020089|0.00028813|0.00415372|-0.00349709|-0.00079377|-0.00050890|0.00126412|-0.00065937|-0.00051801|0.00021398|0.00003334|0.00008341|-0.00001988|0.00008148|0.00004868|-0.00001913|0.00007746|0.00072683|-0.00014457|0.00096213|0.11324315|0.00016577|0.00011114|0.00044582|0.00030217|-0.00145810|-0.00495778|-0.00303024|0.00312924|-0.00358879|-0.00819996|0.01375553|-0.00187343|0.09211449|-0.21392060|0.14432801|0.00636794|-0.00471610|0.00529253|0.00591632|-0.01455345|0.00971911|-0.00042873|0.00073832|0.00401765|0.00044421|-0.00000412|0.00047297|-0.00019583|0.00021853|-0.00007257|0.00358218|-0.00153101|-0.00133304|-0.00016603|0.00154226|-0.00105205|0.00014955|-0.00003553|0.00000651|-0.00009175|0.00007337|0.00004627|-0.00001029|0.00001363|0.00006772|0.00001166|-0.00039926|0.00197395|-0.09725796|0.21928551|0.00044855|0.00031646|0.00098178|0.00195493|-0.00205901|-0.00732167|-0.00256698|0.00401627|-0.00196335|-0.00558958|0.02109823|-0.00559937|-0.07302830|0.14364070|-0.18051817|0.00752431|-0.01302199|0.01735290|-0.00037193|0.00047211|-0.00651110|-0.00055083|-0.00055701|-0.00016432|-0.00012491|-0.00003212|0.00002626|0.00025214|-0.00087475|0.00000810|-0.00043384|0.00337356|0.00057599|-0.00030380|-0.00093651|0.00044579|0.00032960|-0.00008654|0.00005520|-0.00016263|0.00012088|0.00003661|-0.00003374|0.00001113|0.00008649|-0.00078175|-0.00165875|0.00238479|0.07382635|-0.15332738|0.18030898|0.00053220|0.00064454|0.00039453|0.00792200|-0.02291828|-0.00123514|0.00299083|0.00343051|-0.00967196|-0.00877512|0.00549471|0.00108345|0.00501368|0.01447588|0.03036065|-0.07092609|0.05618914|0.00848288|0.00215804|0.00021638|0.00015821|-0.00053360|-0.00012985|0.00035863|-0.00018876|-0.00006685|0.00006302|0.00015391|-0.00026444|-0.00005293|-0.00032071|0.00075712|0.00013496|0.00013224|-0.00052870|-0.00007318|0.00001386|-0.00018833|0.00035272|-0.00029266|0.00042837|-0.00043110|-0.00086036|-0.00028611|-0.00009409|0.00003881|-0.00105558|0.00138415|-0.00034239|0.00054419|-0.00039991|0.06318083|-0.00034318|0.00055418|0.00000984|-0.00578987|0.00430526|0.02160948|0.00512703|-0.00055317|0.00370867|-0.00008934|-0.00112163|-0.00224888|-0.00645787|-0.00760229|-0.00449938|0.06240867|-0.18436372|-0.25295843|0.00043884|0.00175710|0.00222012|-0.00024487|0.00023963|0.00008259|-0.00021683|-0.00004008|-0.00016812|0.00020324|-0.00016336|0.00000945|-0.00079964|0.00052419|0.00011643|0.00029380|-0.00062645|0.00011758|-0.00019770|-0.00037260|0.00003974|0.00042034|-0.00044950|0.00016094|-0.00065094|0.00005415|-0.00013827|0.00046785|0.00059175|-0.00105691|0.00086147|-0.00091954|-0.00024488|-0.05554505|0.18876219|0.00030479|0.00014575|0.00098382|0.01050114|-0.02049934|-0.02147542|-0.00278832|0.00249361|-0.00361035|-0.00068123|-0.00103506|0.00020888|0.00071475|0.00172014|0.00138972|0.02369675|-0.21800697|-0.33780198|-0.00159799|-0.00038799|-0.00095523|0.00036777|-0.00013434|-0.00037005|0.00021389|0.00028199|0.00042955|-0.00043349|0.00000713|-0.00009301|0.00114621|-0.00060327|0.00023451|-0.00039054|0.00063196|-0.00009661|0.00047220|0.00030622|0.00005490|-0.00056358|0.00079218|0.00017819|0.00004661|0.00009850|-0.00000145|-0.00003716|-0.00004930|0.00039441|-0.00004794|0.00018871|-0.00035414|-0.03071670|0.23340207|0.36082335|0.00008611|-0.00006803|-0.00002546|-0.00057031|-0.00139260|-0.00032650|-0.00042274|0.00003411|0.00013042|0.00056304|-0.00008228|0.00025723|-0.00186638|-0.00018415|0.00077944|0.00093118|-0.00061033|-0.00048691|0.00285833|-0.00011459|-0.00448604|-0.19073987|0.08297041|0.11525758|-0.01770879|0.01682557|0.02158281|-0.00651525|-0.00165280|-0.00207349|-0.00151655|-0.00179423|0.00042864|0.00015132|0.00087145|-0.00000065|0.00001930|0.00000001|0.00000814|-0.00002958|0.00006842|0.00001802|0.00002976|0.00002760|0.00000872|-0.00002944|-0.00010159|-0.00003090|0.00016611|0.00023022|0.00010571|0.00002626|-0.00011976|0.00011549|0.20760078|-0.00001884|0.00003490|0.00010395|-0.00173036|-0.00096268|-0.00237509|-0.00086515|0.00104747|0.00116110|0.00410034|-0.00170265|-0.00082473|0.00198837|0.00281791|0.00063343|-0.00010616|0.00169793|0.00100716|0.02398508|-0.01333841|-0.02133202|0.08376529|-0.11217544|-0.07276709|-0.00750642|0.00584499|0.00831738|-0.00230249|-0.00019967|-0.00072772|-0.00296784|-0.00605711|-0.00059566|0.00234387|-0.00067190|0.00022250|0.00004789|0.00001228|0.00002228|-0.00018054|0.00013755|0.00001520|0.00000175|0.00002565|0.00002191|-0.00083956|-0.00067199|0.00005573|-0.00006499|-0.00003742|0.00004491|-0.00083345|-0.00056503|0.00070197|-0.09209322|0.11812181|-0.00011546|-0.00007246|-0.00012715|0.00011238|-0.00043187|0.00006721|-0.00032243|0.00041741|-0.00029933|0.00068663|0.00016696|0.00018466|0.00157214|-0.00011091|0.00083853|-0.00082373|0.00097803|0.00012305|-0.00524771|0.00080022|0.00408130|0.11899023|-0.07479090|-0.16410021|-0.00835874|0.00614118|0.00616688|-0.00312925|0.00018986|0.00034823|-0.00108673|0.00099030|-0.00069925|-0.00010875|0.00004585|0.00000381|-0.00001703|0.00001664|-0.00000829|-0.00023814|0.00011401|0.00012995|0.00002780|0.00008301|0.00001935|-0.00003567|0.00001817|-0.00001209|-0.00036744|-0.00027708|0.00004391|0.00021268|0.00007061|0.00005238|-0.12704037|0.08057452|0.17150566|-0.00005575|0.00006942|-0.00005567|0.00009993|0.00027630|0.00195211|0.00099120|-0.00001449|-0.00093178|-0.00026997|-0.00038622|0.00043105|-0.00061414|-0.00132094|0.00033006|0.00034057|-0.00023553|-0.00096198|0.00150005|0.00057821|0.00158307|-0.07152562|0.01602259|-0.04872352|-0.00530949|0.00770065|-0.03562832|0.00045858|-0.00044570|0.00093906|-0.00080668|-0.00017108|-0.00028776|0.00016033|0.00015004|0.00013143|-0.00005178|-0.00002577|-0.00001871|0.00001797|-0.00003979|0.00003838|0.00003220|0.00000701|-0.00002544|0.00006607|0.00011179|-0.00006159|-0.00012293|-0.00014059|-0.00000339|0.00009695|0.00008689|-0.00011690|0.00651578|-0.00771066|0.02557208|0.07238107|-0.00003408|0.00008321|-0.00010413|-0.00010591|0.00012043|0.00173658|-0.00055924|0.00018779|-0.00134527|0.00063937|0.00365714|-0.00073730|0.00656619|-0.00446890|0.00137801|-0.00071028|0.00110884|-0.00107068|0.00323174|-0.01465350|0.03716910|0.01705339|-0.07593244|0.07049663|-0.00364160|0.00165456|-0.01405356|0.00041591|0.00057992|0.00006394|-0.00200641|-0.00227153|0.00105819|0.00101409|-0.00018418|-0.00043320|-0.00003887|0.00002183|-0.00000060|-0.00001866|0.00000631|-0.00000094|0.00004440|-0.00001146|-0.00000962|0.00005879|-0.00008531|-0.00010471|-0.00163100|-0.00146438|0.00008228|-0.00021866|-0.00002025|0.00000771|-0.00405819|0.00564084|-0.01575242|-0.01365028|0.08513840|0.00000263|-0.00003750|0.00008085|-0.00015637|0.00006668|-0.00097540|0.00032670|-0.00072869|0.00046814|-0.00098558|0.00048053|0.00104419|-0.00124725|-0.00060426|0.00109555|0.00046643|0.00002202|0.00016144|0.00065039|0.00223783|0.00106711|-0.05010102|0.07011877|-0.32139458|-0.00056160|0.00039613|-0.00696735|-0.00027209|0.00026919|0.00062404|0.00026152|0.00042844|-0.00055496|-0.00022624|0.00021711|0.00002082|0.00006700|0.00002578|0.00002757|0.00000515|-0.00000178|-0.00008223|-0.00002627|-0.00002142|0.00001477|0.00033106|0.00017475|0.00000346|0.00012063|0.00009527|0.00014788|-0.00019826|-0.00023561|0.00014712|-0.00346124|0.00503183|-0.02031977|0.05684413|-0.07707534|0.34286210|0.00001270|-0.00002574|0.00003245|0.00011160|0.00003576|-0.00049887|0.00008232|-0.00022732|0.00024501|-0.00019790|-0.00037199|0.00024526|-0.00020645|-0.00037030|-0.00003508|0.00018015|-0.00008298|0.00031317|0.00006299|0.00118802|-0.00020823|-0.00173483|-0.00355552|-0.03614581|-0.06414376|-0.00892660|-0.01746766|0.00339920|0.01731241|0.02316328|-0.00448385|-0.00468824|0.00201598|0.00056683|0.00229097|-0.00099743|0.00001799|0.00000593|0.00000418|0.00000988|0.00000248|-0.00002071|-0.00002212|-0.00000662|0.00000898|-0.00008285|-0.00008388|0.00002699|-0.00005144|-0.00009579|0.00005611|-0.00004554|0.00001293|-0.00004852|0.00200371|0.00080307|0.00021263|-0.00608295|-0.00332814|-0.00176248|0.06655862|0.00000653|0.00000024|0.00001432|-0.00004870|0.00001541|-0.00018385|-0.00007547|-0.00002492|0.00018237|-0.00012466|0.00007575|0.00012699|-0.00012654|-0.00007642|0.00011355|-0.00011487|-0.00000708|0.00010855|0.00045945|0.00025849|-0.00003684|0.00039422|-0.00010514|-0.00778349|-0.00751856|-0.07390639|-0.04202528|0.00274657|-0.02024439|-0.03593949|0.00514702|0.00529242|-0.00419344|-0.00056925|-0.00283599|0.00195681|-0.00000008|0.00000046|0.00000013|-0.00001298|0.00001456|0.00000231|-0.00000949|0.00000198|0.00000031|0.00012082|0.00007555|0.00004424|-0.00000234|-0.00003735|-0.00004999|-0.00008927|-0.00000954|-0.00002265|0.00043728|0.00112187|0.00049144|-0.00105373|0.00004908|-0.00038843|-0.00089680|0.08100450|0.00001992|-0.00002202|0.00001892|0.00010700|0.00002320|-0.00046897|-0.00023263|-0.00006209|0.00031832|0.00033524|0.00011892|-0.00022006|0.00028835|-0.00005780|0.00018792|-0.00013467|-0.00010181|0.00033047|-0.00086633|-0.00035373|-0.00027503|-0.00011794|0.00019116|-0.00674285|-0.01858829|-0.04419613|-0.32201539|0.00454174|-0.01092726|0.00102363|0.00259555|0.00221699|-0.00077355|-0.00038174|-0.00167124|0.00009725|0.00000491|0.00000774|-0.00000034|-0.00000898|0.00002721|-0.00000637|-0.00002966|-0.00000300|0.00001000|-0.00004846|-0.00003423|0.00006130|-0.00010662|-0.00015960|0.00000193|-0.00007899|0.00002293|-0.00010145|-0.00072980|0.00046654|0.00151159|-0.00169828|-0.00083377|0.00119419|0.01661814|0.05823872|0.34593643|0.00001450|-0.00002631|-0.00000060|0.00041417|0.00006080|-0.00000424|-0.00000108|0.00005416|-0.00007060|0.00051462|-0.00106123|0.00022857|0.00000910|-0.00051905|-0.00019524|-0.00009387|-0.00021175|0.00020118|-0.00600189|0.00013540|-0.00151396|-0.00711580|-0.02784699|0.01792205|-0.09447260|-0.07964672|0.05197310|0.01118192|0.02608379|-0.00960003|-0.00555232|0.00107326|-0.00134205|0.00149860|0.00189539|0.00074932|-0.00001864|-0.00000209|-0.00001280|-0.00000516|0.00001148|0.00001343|-0.00002643|0.00000810|0.00000743|-0.00026454|-0.00025083|0.00005852|-0.00016617|-0.00014848|-0.00000652|0.00004364|0.00007539|-0.00008488|-0.00136903|-0.00002645|-0.00007981|0.00235490|0.00066643|-0.00000404|0.00319042|0.00216782|-0.00188443|0.09582600|0.00001884|0.00000122|-0.00000252|0.00014525|-0.00001795|-0.00005315|-0.00025472|0.00002337|0.00005838|0.00019472|0.00003089|-0.00000633|0.00012064|0.00011572|-0.00003678|-0.00028681|-0.00008926|0.00005733|-0.00081811|-0.00012303|-0.00022569|-0.00179624|-0.00289804|0.00319095|-0.07326084|-0.23082929|0.11631518|-0.00828985|-0.03040224|0.00817835|0.00642413|-0.00153627|0.00231497|-0.00150768|-0.00277630|-0.00082171|-0.00001397|0.00000059|-0.00000893|-0.00001243|0.00001817|0.00001156|-0.00001637|0.00000469|0.00000508|0.00000478|-0.00002273|0.00003385|0.00001037|-0.00001989|-0.00002546|0.00001160|0.00002837|-0.00005169|-0.00078940|-0.00048755|-0.00032374|0.00002689|0.00081022|-0.00063693|0.00176653|0.00839527|-0.00209152|0.07817745|0.26016078|0.00000015|-0.00000063|0.00001103|-0.00003345|0.00005094|-0.00005109|0.00007029|-0.00000193|0.00000519|-0.00005567|-0.00025432|0.00015723|-0.00001311|-0.00042830|-0.00003286|0.00008965|0.00001797|0.00005728|-0.00188468|-0.00110056|0.00030092|-0.00391459|-0.01037067|0.00557685|0.05393971|0.12343802|-0.14878831|-0.00637935|-0.01072694|0.00998490|0.00069389|-0.00272499|0.00035417|-0.00039376|-0.00056635|-0.00028807|-0.00000007|0.00000000|0.00000315|-0.00000423|0.00000353|-0.00000330|-0.00000250|-0.00000031|-0.00000268|-0.00000286|-0.00001558|0.00003164|-0.00007101|-0.00012576|-0.00002095|-0.00008895|-0.00000138|-0.00001606|-0.00036572|0.00012288|0.00011280|0.00034450|-0.00035948|0.00146329|0.01342319|0.02910099|-0.01998705|-0.05549051|-0.12685613|0.15117228|0.00002982|0.00004027|0.00001163|-0.00008641|-0.00004955|0.00001620|-0.00002303|-0.00022966|0.00010189|-0.00072608|0.00024786|0.00042157|-0.00043336|0.00000602|-0.00033467|-0.00001093|-0.00012583|-0.00009473|-0.00058412|-0.00213027|-0.00055736|-0.00072375|0.00123603|0.00105052|-0.00774543|-0.00463897|-0.00561956|-0.47022931|0.01758069|-0.11731530|-0.01829507|0.00451499|-0.00524466|0.00305644|0.00264150|0.00249344|0.00000100|-0.00000004|0.00000210|-0.00000904|0.00000912|-0.00000430|0.00000212|-0.00000194|-0.00000464|0.00008971|0.00000881|-0.00009519|-0.00001279|-0.00001914|0.00008394|-0.00000918|0.00000373|-0.00001057|-0.00031462|-0.00018530|-0.00041139|-0.00020195|0.00010314|-0.00004064|0.00071419|-0.00073356|0.00043696|-0.00010019|0.00025137|0.00014370|0.49495344|0.00002309|0.00006035|-0.00000150|-0.00016244|-0.00000835|0.00003793|-0.00013481|-0.00017227|0.00015277|-0.00057816|0.00039343|0.00012972|-0.00046365|0.00064058|-0.00030516|-0.00028349|-0.00009805|-0.00008861|-0.00295693|-0.00616781|0.00068257|0.00333901|-0.00630540|-0.00276507|0.02819410|0.00946363|0.01368099|0.02361017|-0.08725819|-0.00423142|-0.03772509|0.01327467|-0.01173720|0.00206980|0.00094709|0.00196379|-0.00000614|0.00000503|-0.00000087|-0.00005613|0.00003437|0.00001473|0.00000538|0.00000796|-0.00000335|-0.00000921|0.00012755|-0.00010960|0.00003259|0.00008055|0.00008614|-0.00005884|-0.00005866|0.00005027|0.00169752|0.00071170|0.00059830|0.00019047|0.00015405|0.00016887|-0.00060137|0.00069034|-0.00096798|-0.00039281|-0.00080923|0.00073133|-0.01748416|0.07596284|-0.00003502|-0.00003075|-0.00005605|0.00025017|0.00003812|0.00079626|0.00031497|0.00029027|-0.00040308|0.00090692|-0.00093309|-0.00039089|0.00035778|0.00105307|-0.00028926|-0.00095212|-0.00006235|-0.00014686|0.00075670|0.00040189|0.00539760|0.00155016|-0.00118259|0.00069534|0.01200806|0.00173757|-0.00065572|-0.15408660|-0.01092656|-0.04592589|0.01186803|0.01080377|-0.00387853|0.00061529|-0.00453889|-0.00237562|-0.00002244|0.00000808|-0.00001045|0.00000550|-0.00001128|0.00000694|0.00001212|0.00000431|0.00000248|-0.00024599|-0.00005717|0.00000374|0.00007430|0.00000020|-0.00011882|0.00004592|-0.00000214|-0.00002730|0.00040645|0.00000330|0.00030916|0.00041032|-0.00002658|-0.00011389|0.00049185|0.00059751|-0.00011711|-0.00061059|0.00075462|-0.00008678|0.12611099|0.00264246|0.04660795|0.00000874|-0.00001238|0.00000788|0.00010189|-0.00000503|-0.00006875|-0.00027783|0.00015609|0.00009954|0.00061737|-0.00012815|0.00010598|0.00058120|-0.00013059|-0.00021745|-0.00030949|0.00006503|0.00007370|0.00300873|0.00366559|-0.00023643|-0.00122839|-0.00050769|0.00019997|-0.00049656|0.00020068|0.00003857|0.00436844|-0.00352488|0.00054603|-0.02205052|-0.01101945|0.00008651|-0.47348033|0.05938534|0.00007742|-0.00001392|0.00000551|-0.00001005|-0.00001598|0.00002016|0.00000509|-0.00003041|0.00000701|0.00000982|0.00009046|0.00004401|0.00023755|-0.00000723|-0.00004392|-0.00022355|-0.00000883|0.00005490|-0.00006181|0.00013087|0.00039576|-0.00000390|0.00002565|0.00020786|-0.00003257|0.00014108|-0.00010340|-0.00004101|0.00013983|-0.00010614|-0.00000462|0.00065854|0.00175110|-0.00023279|0.48804667|-0.00000650|-0.00004087|0.00000686|-0.00002309|0.00005571|-0.00002357|-0.00010064|0.00027893|0.00015889|-0.00001008|-0.00045100|0.00002188|-0.00007762|-0.00041551|-0.00011836|-0.00010364|0.00019669|-0.00004784|-0.00145976|-0.00427436|0.00056605|0.00125832|-0.00024407|-0.00001046|0.00119615|-0.00050508|-0.00054343|-0.00114377|0.00486037|0.00036845|0.06202476|-0.01510382|0.00012914|-0.00994285|-0.04569875|0.00033900|-0.00001100|0.00000695|-0.00001027|-0.00000401|0.00001115|0.00000180|-0.00003468|0.00000879|0.00001499|0.00026598|0.00026146|0.00039056|0.00016445|0.00014867|-0.00038829|-0.00000904|0.00004901|-0.00003758|-0.00010143|-0.00034505|0.00006287|-0.00002548|-0.00012066|-0.00000327|-0.00015680|0.00025131|0.00016877|-0.00027675|0.00042251|0.00006766|-0.00104509|-0.00167619|-0.00056377|-0.05037740|0.06232383|-0.00003047|-0.00000081|-0.00001277|0.00016305|0.00004531|0.00087921|0.00065563|0.00016926|-0.00017287|0.00132404|-0.00045406|-0.00038647|-0.00144027|0.00062997|-0.00045167|-0.00090536|-0.00020761|0.00002005|-0.00010542|-0.00010815|0.01369543|0.00040734|0.00038172|0.00083108|-0.00053717|-0.00005542|-0.00150179|0.00120891|-0.00035451|-0.01049914|-0.00146451|0.00121615|0.00400931|0.00220802|0.00012235|-0.03464475|-0.00000471|0.00000460|-0.00000580|0.00001740|-0.00001502|-0.00000499|0.00001724|0.00000427|-0.00000563|0.00029236|-0.00009159|0.00005229|-0.00026022|0.00011278|0.00011527|0.00000941|-0.00001645|0.00000622|-0.00007160|0.00011572|0.00006761|-0.00006290|-0.00008485|-0.00001434|0.00032755|-0.00035480|0.00001623|-0.00025329|0.00022033|0.00004643|-0.00113990|-0.00072911|0.00077677|-0.00035512|-0.00055008|0.02718432| 164.10620 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 82.8391 109.8292 135.5583 145.7209 187.0129 255.3808 269.7947 336.8026 376.4701 427.3367 505.1521 535.7596 578.3667 595.7733 698.2386 736.7542 760.4792 775.3443 792.0822 852.8396 927.1583 946.4877 964.0672 1014.9410 1033.5724 1044.1670 1078.9210 1115.9245 1137.1878 1167.8555 1172.9714 1202.1911 1213.3764 1234.8845 1250.1757 1263.8138 1328.2949 1359.8489 1368.6608 1395.6216 1450.6652 1462.2415 1470.8888 1524.9777 1554.2704 1575.7621 1591.0971 1595.5105 1624.5694 1629.8361 1643.0328 1686.4438 1874.3160 1902.4591 3180.1931 3210.1664 3238.7723 3264.4731 3266.4413 3281.3864 3332.3479 3393.3196 3404.5186 3721.5799 3852.7755 3860.9723 3.1487 2.7863 1.6459 1.8203 2.9439 4.3031 3.2174 4.6519 2.7201 1.2049 1.4048 3.4136 2.9683 3.3638 3.7624 3.7918 3.5979 3.5097 3.1734 5.8184 1.3978 1.9538 1.5443 3.6443 2.4609 2.8927 1.9616 2.4451 2.1510 1.8097 2.7030 1.8414 1.8087 2.5433 1.4886 1.4549 1.1888 1.2936 1.8683 1.6788 1.7890 1.9597 1.6301 2.2885 1.3623 2.2442 1.7538 1.8499 1.0471 1.1897 1.1124 1.1063 8.2230 7.7930 1.0733 1.0422 1.0625 1.0932 1.0993 1.1068 1.1009 1.0921 1.0950 1.0758 1.0779 1.0788 0.0127 0.0198 0.0178 0.0228 0.0607 0.1654 0.1380 0.3109 0.2271 0.1296 0.2112 0.5773 0.5850 0.7035 1.0808 1.2127 1.2260 1.2431 1.1731 2.4934 0.7079 1.0313 0.8457 2.2118 1.5489 1.8582 1.3454 1.7939 1.6389 1.4542 2.1911 1.5680 1.5689 2.2851 1.3708 1.3691 1.2358 1.4094 2.0620 1.9266 2.2181 2.4688 2.0779 3.1357 1.9391 3.2832 2.6160 2.7745 1.6283 1.8620 1.7693 1.8537 17.0203 16.6183 6.3957 6.3279 6.5666 6.8640 6.9108 7.0217 7.2025 7.4090 7.4778 8.7787 9.4269 9.4747 2.4749 0.6482 0.0945 0.8540 3.4140 7.7850 3.9450 7.5357 4.3897 239.2156 113.3995 16.6479 34.1769 2.6086 16.8966 9.3272 4.5276 27.2619 24.5962 0.5124 121.9681 3.8146 6.3088 1.5224 6.6009 8.5393 33.1135 62.0811 13.0795 5.5309 22.5335 2.1670 0.9917 25.5277 12.2940 44.6412 5.6077 7.8952 16.9563 11.3157 0.1730 136.0668 9.4869 40.4864 28.4439 69.4236 112.0399 69.9941 8.6828 16.1497 8.3719 2.6295 185.9692 357.4706 81.7971 21.6665 20.9033 47.8544 24.4019 41.5896 7.8853 6.0715 6.4083 2.7533 20.8257 27.9483 1.3932 0.9080 0.2887 0.8560 0.7930 0.9148 2.5023 3.3251 0.5405 2.2603 1.3787 1.1395 2.6732 3.0986 7.2470 2.7996 5.6797 4.7625 7.7247 3.5044 3.1092 3.3286 3.8962 6.1249 7.2362 4.8520 3.6048 2.8297 6.6156 1.4040 0.4145 10.0550 0.8822 1.7431 3.1778 12.9421 6.4525 5.9334 3.0673 2.3038 1.6825 5.6663 2.4858 9.7660 2.5367 9.6901 3.2922 4.8423 16.9856 17.7902 9.1784 12.6422 14.6027 19.7517 94.6840 125.0371 55.8786 111.8996 82.8245 68.1737 66.3498 59.2545 86.7066 209.7236 116.9893 77.5995 0.7474 0.6451 0.7299 0.7499 0.7441 0.6335 0.6413 0.2695 0.5858 0.6494 0.7465 0.5465 0.2385 0.3435 0.2966 0.6564 0.4477 0.1686 0.4050 0.6657 0.6828 0.1038 0.2563 0.1187 0.6233 0.3067 0.3880 0.6311 0.6366 0.5891 0.7500 0.6184 0.3186 0.4827 0.6100 0.6253 0.7425 0.5776 0.5240 0.1804 0.7477 0.7049 0.3448 0.2189 0.6327 0.1906 0.4873 0.3020 0.7497 0.7361 0.7500 0.6547 0.1382 0.2260 0.2322 0.0330 0.1575 0.2729 0.6500 0.6358 0.6640 0.5253 0.1424 0.3371 0.2868 0.2882 0.8554 0.7843 0.8439 0.8571 0.8533 0.7756 0.7814 0.4246 0.7388 0.7874 0.8548 0.7068 0.3852 0.5113 0.4575 0.7926 0.6185 0.2885 0.5765 0.7993 0.8115 0.1881 0.4081 0.2123 0.7680 0.4695 0.5591 0.7739 0.7780 0.7414 0.8571 0.7642 0.4832 0.6511 0.7578 0.7694 0.8523 0.7323 0.6877 0.3057 0.8556 0.8269 0.5128 0.3592 0.7750 0.3202 0.6553 0.4639 0.8570 0.8480 0.8571 0.7913 0.2428 0.3687 0.3768 0.0638 0.2722 0.4288 0.7879 0.7774 0.7981 0.6888 0.2493 0.5042 0.4457 0.4475

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 6 6 7 6 6 7 6 6 6 7 6 7 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 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

858.84455 2613.02833 3028.43906 0.99998 0.00657 0.00133 -0.00657 0.99998 0.00260 -0.00131 -0.00260 1.00000 1 0.10085 0.03315 0.02860 2.10136 0.69067 0.59593 119.19 158.02 195.04 209.66 269.07 367.44 388.17 484.58 541.66 614.84 726.80 770.84 832.14 857.18 1004.61 1060.03 1094.16 1115.55 1139.63 1227.05 1333.97 1361.78 1387.08 1460.27 1487.08 1502.32 1552.33 1605.57 1636.16 1680.28 1687.64 1729.68 1745.78 1776.72 1798.72 1818.35 1911.12 1956.52 1969.20 2007.99 2087.18 2103.84 2116.28 2194.10 2236.25 2267.17 2289.23 2295.58 2337.39 2344.97 2363.96 2426.42 2696.72 2737.21 4575.59 4618.71 4659.87 4696.85 4699.68 4721.18 4794.51 4882.23 4898.34 5354.52 5543.28 5555.08 0.218637 0.228575 0.229519 0.183089 -527.463942 -527.454005 -527.453061 -527.499490 1.557236D-04 MUNgauss RevisionA2.1 retrievium 04-Jan-2023 GDB_13 Smiles: CC1=NC2C(N1)C21CCNC1=N RHF 6-31G(d) (6D,10F) C1 164.106196 |X|Y|Z| 20.719717 37.268228 13.675732

21.939381 10 6 7 7 3

|36.858105| |12.738454|36.858105| |7.786220|15.068929|53.358707| |5.241819|8.763914|18.013133|36.858105| |5.171094|8.417562|10.969972|12.764284|36.858105| |7.644771|13.769439|11.577004|8.349301|13.336735|53.358707| |4.512673|6.704428|10.346267|12.641136|12.543366|10.288344|36.858105| |4.533137|5.982569|8.505374|7.095509|7.047892|8.341689|12.536652|36.858105| |3.351432|4.095134|5.759887|4.959896|5.207460|6.006648|7.956829|12.394983|36.858105| |3.006765|3.756033|5.550789|5.230641|5.281101|5.554401|8.269211|8.145619|13.118942|53.358707| |3.337551|4.432060|6.771880|7.420640|7.456509|6.767524|12.767071|7.870484|8.101816|18.849053|36.858105| |2.966889|3.856255|5.906420|6.412421|6.399366|5.899494|7.840447|5.243534|5.339313|10.875349|15.113606|53.358707| |17.638744|9.002102|10.068246|4.801459|4.355023|7.686226|4.036950|4.095607|3.084434|3.819743|3.082578|3.767627|0.500000| |17.534214|8.915742|8.283911|4.545772|4.687721|9.140492|4.306942|4.694164|3.498404|4.103044|3.228234|3.832766|0.300255|0.500000| |17.559919|8.938239|8.185237|4.504193|4.677926|9.404281|3.878925|3.759055|2.929787|3.653154|2.994387|3.728886|0.299173|0.301533|0.500000| |4.233160|6.158315|12.005895|17.764298|8.397539|8.046490|8.567077|5.430148|4.268371|6.584954|6.955341|9.486274|0.112628|0.102506|0.105278|0.500000| |4.175309|5.952382|7.821385|8.356415|17.758364|12.026264|8.469938|5.383789|4.550441|6.658526|6.961910|9.369344|0.099833|0.106557|0.110823|0.196393|0.500000| |6.989929|9.180029|8.335742|5.974075|8.960123|26.036092|6.194572|5.692676|4.326025|5.224363|4.416181|5.219245|0.141242|0.193421|0.184084|0.127237|0.199017|0.500000| |5.230771|6.576759|8.152858|6.054431|6.687424|9.383338|8.696284|17.586743|8.739184|7.983623|5.779548|5.817113|0.125166|0.161135|0.118493|0.128165|0.142286|0.194092|0.500000| |4.505611|5.674785|8.767284|6.586219|5.623017|7.013953|8.859428|17.579044|8.776351|9.082979|6.350464|6.241687|0.119547|0.128447|0.101463|0.146926|0.122641|0.130449|0.302246|0.500000| |3.211289|3.828961|5.112768|4.319169|4.940261|5.903570|6.513237|8.744098|17.498518|12.283368|6.576556|6.474274|0.080534|0.094730|0.079640|0.103489|0.124906|0.124410|0.222597|0.174854|0.500000| |3.043191|3.550398|5.035920|4.102204|4.098070|4.975295|5.767497|8.684721|17.593733|12.364690|5.908964|5.882854|0.079706|0.089246|0.073907|0.101265|0.100965|0.100219|0.191846|0.221974|0.301225|0.500000| |2.610651|3.163636|4.601908|4.205237|4.329713|4.699278|5.909573|5.797100|8.957930|26.025289|9.304213|9.710338|0.068048|0.072898|0.065909|0.112128|0.117395|0.091927|0.128342|0.139234|0.212200|0.207640|0.500000| |2.578340|3.219273|4.844885|4.824051|4.837811|4.848837|5.791599|4.439034|4.893533|10.285891|10.091110|25.799040|0.067466|0.068855|0.066647|0.144776|0.144798|0.090370|0.102518|0.110478|0.123407|0.114702|0.218400|0.500000| 527.146069 -2682.168587 975.003565 -72.483723 -1252.502676 724.820097 -527.682579 2.001018 4067FFFFFFFFFFF1 41AB828B17FFFFF9 414401D985D17458 40E6C57FFFFFFFFF 402C000000000002 4190AD60CFFFFFFF