Version2.5 2023-01-04T07:36:50Z 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: CC1NC2(C)C(=C1)C=NNC2=N RHF 6-31G(d) (6D,7F) CC1NC2(C)C(=C1)C=NNC2=N C1[X(C8H12N4)] 66 C1 204 CC1NC2(C)C(=C1)C=NNC2=N CC1C=C2C(N1)(C)C(=N)NN=C2 CC1NC2(C)C(=N)NN=CC2=C1 InChIKey=GENFTFQYSQKXTG-UHFFFAOYSA-N InChI=1S/C8H12N4/c1-5-3-6-4-10-12-7(9)8(6,2)11-5/h3-5,11H,1-2H3,(H2,9,12) InChI=1/C8H12N4/c1-5-3-6-4-10-12-7(9)8(6,2)11-5/h3-5,11H,1-2H3,(H2,9,12)/f/h9,12H CC1NC2(C)C(=C1)C=NNC2=N C01[X(C8H12N4)] 66 C1 204 CC1NC2(C)C(=C1)C=NNC2=N C[C@@H]1C[C@H]2[C@](N1)(C)[C@H](N)NNC2 C[C@@H]1C[C@@H]2CNN[C@@H](N)[C@]2(C)N1 InChIKey=WLXWXLGIUNECIE-WCTZXXKLSA-N InChI=1S/C8H18N4/c1-5-3-6-4-10-12-7(9)8(6,2)11-5/h5-7,10-12H,3-4,9H2,1-2H3/t5-,6-,7-,8-/m1/s1 InChI=1/C8H18N4/c1-5-3-6-4-10-12-7(9)8(6,2)11-5/h5-7,10-12H,3-4,9H2,1-2H3/t5-,6-,7-,8-/m1/s1 5.270788912691D+02 -2.691133844518D+03 729.4810524971 -527.6514299 1-A 1842.8663 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| -15.61786 -15.61552 -15.54124 -15.52467 -11.31146 -11.27599 -11.27533 -11.26533 -11.24379 -11.24159 -11.22007 -11.21206 -1.35880 -1.25188 -1.21679 -1.11280 -1.06154 -1.05353 -0.97310 -0.91580 -0.85499 -0.83684 -0.77998 -0.74742 -0.72445 -0.68536 -0.65276 -0.63343 -0.62419 -0.59785 -0.58333 -0.57273 -0.56634 -0.54110 -0.52470 -0.50698 -0.50220 -0.50009 -0.46170 -0.44718 -0.40952 -0.38975 -0.35862 -0.31434 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10615 0.21552 0.22523 0.23521 0.24832 0.26542 0.28132 0.28475 0.30178 0.30504 0.30999 0.32642 0.33086 0.33593 0.35316 0.37183 0.39202 0.39670 0.41486 0.42709 0.46833 0.47709 0.50984 0.54900 0.58907 0.61349 0.65032 0.66562 0.69815 0.71926 0.74522 0.75363 0.77551 0.78612 0.81139 0.82335 0.83239 0.83332 0.85183 0.86489 0.88392 0.90592 0.92497 0.92965 0.96047 0.96806 0.97012 0.99086 1.02468 1.02590 1.04033 1.04775 1.06671 1.08905 1.10801 1.11747 1.12693 1.13070 1.14739 1.16254 1.17133 1.17815 1.18710 1.19275 1.19888 1.21060 1.22206 1.23452 1.24453 1.25391 1.27019 1.27953 1.30747 1.33397 1.38030 1.38893 1.41319 1.46976 1.52471 1.52540 1.55026 1.60031 1.64498 1.67225 1.68688 1.72408 1.74413 1.77096 1.79119 1.82553 1.88227 1.89624 1.91838 1.95703 1.99748 2.02566 2.07412 2.08399 2.10207 2.11955 2.14656 2.17021 2.19899 2.20449 2.22598 2.25626 2.28061 2.29440 2.31452 2.32758 2.36598 2.37996 2.41679 2.46573 2.46907 2.50871 2.51266 2.54994 2.56863 2.59206 2.59990 2.61756 2.65574 2.67864 2.69801 2.71446 2.77225 2.78395 2.80671 2.85262 2.86893 2.88802 2.92632 2.95698 2.98107 3.00987 3.03231 3.06207 3.08106 3.13596 3.19279 3.21035 3.23569 3.30685 3.33062 3.44088 3.54381 3.70808 4.19390 4.37250 4.40360 4.53328 4.59179 4.61291 4.69595 4.71467 4.83664 4.92222 5.02528 5.19384

11.44202 -0.8040 1.5753 1.1956 2.1349 |XX|YY|ZZ|XY|XZ|YZ| -65.0466 -74.5271 -71.9022 -4.7554 -4.1988 -1.7995

|XX|YY|ZZ|XY|XZ|YZ| 5.4454 -4.0352 -1.4102 -4.7554 -4.1988 -1.7995

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 14.1394 20.4291 -2.8568 -10.9902 -21.4267 -11.5879 7.5307 -4.8567 5.9349 9.3228

0 |0.60735207|-0.00803337|0.64966515|0.05676207|0.00509587|0.60807717|-0.14571322|-0.02006360|0.06694521|0.64302412|-0.01279340|-0.09888591|0.01185284|0.02618308|0.53857671|0.06357927|0.01832224|-0.17248203|0.02514904|0.00360282|0.61083147|-0.02711372|0.03139854|0.00021074|-0.17481387|0.06383399|-0.02423379|0.60174501|0.00162033|0.00307008|-0.00282625|0.04838765|-0.17792253|0.01283721|0.07221942|0.75780005|0.01661203|-0.01884400|0.00530999|0.00201175|-0.01524797|-0.07326172|-0.00633468|0.19679893|0.28106402|-0.00204655|0.00106514|-0.00166408|-0.04264767|0.00612131|0.01492087|-0.21167465|-0.03569174|0.02219826|0.66269462|0.00293434|-0.00669045|0.00069021|0.01861367|0.01426390|-0.00554066|-0.05439970|-0.14179449|0.00093621|-0.01883446|0.62064272|0.00344846|-0.00099045|0.00048776|-0.00595141|-0.00053501|-0.01575823|0.06965968|0.01566296|-0.08847158|0.00890062|0.01301086|0.50642467|-0.00132274|0.00137229|-0.00053779|0.00246312|-0.00377766|0.00429730|-0.01939268|0.00025077|0.04256191|-0.09576967|-0.00206207|-0.00071795|0.65882426|-0.00005954|0.00149143|0.00031441|-0.00021285|-0.00308818|-0.00143378|-0.01069985|0.00301766|0.01928128|0.00196995|-0.09292948|-0.01571641|0.00077758|0.65592502|-0.00038491|-0.00011395|-0.00024141|0.00116627|0.00019199|0.00057145|0.00985851|0.00178011|-0.01020839|0.01655563|-0.00912370|-0.18794182|0.02837196|-0.01656190|0.52545226|0.00097198|-0.00305103|-0.00299650|-0.03888761|-0.01347693|-0.00244211|-0.01079926|-0.03768198|-0.00614551|-0.10829456|0.02499941|0.00431833|0.00086022|0.01044629|0.00373630|1.03583334|-0.00082166|-0.00588670|-0.00185314|-0.02901022|0.00739588|0.00373472|-0.01788292|-0.03632086|-0.00762233|0.00410212|-0.21527780|-0.02870844|0.00413751|-0.00470202|-0.01184505|-0.02522416|0.61356525|0.00001238|-0.00129910|-0.00049576|-0.00575467|-0.00098916|0.01160216|-0.00070426|0.00860524|0.00415412|-0.00262838|-0.03401314|-0.09166050|0.00415569|-0.04004367|-0.01074319|-0.02856397|0.09706555|0.21700918|-0.01817536|-0.02383722|-0.00079544|-0.13937634|-0.07334722|-0.00730678|0.00669652|0.01944515|0.00308236|-0.00693796|0.02113329|0.00540063|-0.00048011|-0.00191947|-0.00215029|-0.59449406|0.12861744|0.06190742|0.91203631|-0.00662042|0.00005606|0.00333830|-0.04406600|-0.18493876|-0.01427240|-0.00632467|-0.05311472|-0.01161151|0.03736030|-0.01841609|-0.00713092|-0.00013750|-0.00414945|0.00208870|0.10320466|-0.15792580|-0.02513662|-0.16256918|0.72994478|0.01383111|0.02709585|0.00659410|-0.00600098|-0.01795781|-0.09093993|0.00225003|-0.00144279|0.00147633|0.01090983|-0.00913781|0.00555716|0.00076265|-0.00204939|0.00036932|0.05980286|-0.02637563|-0.07557232|-0.08901169|0.12806381|0.21287602|-0.00072257|-0.00035735|0.00013993|-0.00154075|0.00329947|0.00141754|0.00095790|0.00446858|0.00104900|0.00933399|-0.00530584|-0.00058819|0.00058767|0.00136505|-0.00017788|-0.21723615|-0.08917719|-0.02094621|-0.03681781|-0.01887863|-0.00619069|0.89732385|0.00002530|0.00264648|0.00106919|0.00482236|-0.00487337|-0.00512662|-0.00126648|-0.00575329|-0.00241009|-0.03038261|-0.01680560|-0.00256195|-0.00056908|-0.00012814|0.00077985|-0.07498724|-0.19862019|-0.02143273|0.00746102|0.02112227|0.00178450|-0.14098194|0.89101066|-0.00104001|-0.00251397|-0.00082069|0.00248406|-0.00171359|0.01450717|0.00048423|-0.00139985|0.00025728|-0.00750091|-0.00435725|0.00359774|0.00019878|0.00063887|0.00020944|-0.02421265|-0.02449435|-0.08824283|0.00295076|0.00305107|0.00524106|0.15695084|-0.03598950|0.20184362|0.00004719|-0.00137005|-0.00078124|-0.00205438|0.00159654|0.00230818|0.00050684|-0.00040212|0.00002591|0.00039799|0.00475564|0.00208069|-0.00017054|-0.00029177|-0.00009436|-0.07057539|0.01679211|-0.02090789|0.00708879|-0.00876517|-0.00203628|-0.58282738|0.18239521|-0.12347646|0.77322337|0.00022798|-0.00191037|-0.00093708|-0.00145061|0.00638930|0.00126195|0.00330010|-0.00362608|0.00019227|-0.00549728|0.00464629|0.00006829|0.00136240|-0.00096556|0.00067500|-0.00449100|0.03061356|0.00327901|-0.00816255|-0.00842348|-0.00182074|0.24034794|-0.23907843|0.04932496|-0.25496711|0.59794220|0.00008667|0.00051077|0.00015649|-0.00079088|0.00063741|-0.00282443|0.00010071|0.00070555|0.00004184|0.00249980|0.00134802|-0.00187592|-0.00026489|-0.00027730|-0.00046671|-0.01730328|0.00619632|0.03312762|-0.00140763|-0.00334617|0.00078877|-0.12793664|0.04122502|-0.09580683|0.16961080|-0.07615099|0.13113587|-0.00037780|0.00135944|0.00021462|0.00070863|-0.00469463|-0.00065638|-0.00672736|0.00639554|-0.00199234|-0.02260295|-0.02698590|-0.00542155|-0.00298692|-0.00011821|0.00053966|0.00595007|-0.00273439|0.00234822|-0.00111482|0.00293507|0.00105564|-0.01061316|0.06714663|-0.00299169|-0.13644370|0.00578491|-0.04075034|0.82010050|-0.00024174|0.00089294|0.00070019|0.00116018|-0.00355187|0.00025473|0.00238997|0.00351996|0.00047883|0.00985533|0.01219816|0.00218025|-0.00012584|-0.00042311|-0.00011644|-0.01276851|-0.00414806|-0.00833892|0.00211290|0.00428205|0.00033142|0.01823851|-0.06715552|0.01269338|0.04156443|-0.31007075|0.00929851|-0.06340701|0.74450661|-0.00021000|0.00020094|-0.00018089|-0.00013199|-0.00205547|0.00055280|-0.00307388|0.00296036|-0.00060358|-0.01571392|-0.01338285|0.00517072|0.00119065|0.00142277|-0.00112031|0.00266966|-0.00207580|-0.01181996|0.00047977|0.00175317|0.00054249|-0.00250225|0.01831378|0.00749146|-0.03926149|0.02660537|-0.04542109|0.29224440|-0.10274111|0.16431917|0.00025131|-0.00081413|-0.00025941|-0.00489964|0.00108722|-0.00310774|-0.03365126|0.00808024|-0.00742525|-0.17708360|0.03421020|-0.05680103|0.01137304|-0.00101134|-0.00810353|0.00245952|0.01415077|0.00810663|0.00060619|-0.00783705|-0.00176890|0.00599345|0.00925869|-0.00180206|0.01350520|-0.02596599|0.01162618|-0.25114909|-0.04805623|-0.06148021|0.59470219|-0.00018868|-0.00003016|-0.00077786|-0.00304477|-0.00181493|0.00112428|-0.01562910|0.00588345|-0.00381530|0.04051126|-0.12005019|0.02209890|-0.00347057|0.00669564|0.00282922|0.03171119|-0.01612058|0.02197901|0.00044971|-0.00678320|-0.00150970|-0.00172547|0.00696387|-0.00294478|-0.03164581|-0.04395439|0.00257450|-0.05342811|-0.19575470|-0.00015514|-0.03427080|1.04597129|0.00045716|-0.00088366|0.00061166|0.00282084|0.00221228|0.00113218|0.00864865|-0.00903841|0.00738323|-0.05699143|0.02506207|-0.12813766|-0.02934760|0.01756860|-0.03140409|0.01006362|0.00136913|0.00657049|0.00101540|-0.00442340|-0.00134690|0.00072999|0.00294956|-0.00269724|0.00805264|-0.00810439|-0.00445672|-0.05296219|0.01449963|-0.06985870|0.15958212|-0.21458201|0.37489337|0.00002179|0.00021803|0.00003290|0.00141154|-0.00080113|-0.00091273|0.00050624|0.00261854|-0.00148623|0.00504984|0.03260385|-0.00366665|-0.00195760|0.00136318|0.00096734|-0.00504313|-0.00019418|-0.00565006|-0.00023451|0.00315545|0.00079344|-0.00215015|-0.00225664|0.00050477|-0.00506582|0.00381026|-0.00368303|0.01049075|-0.06343410|0.00354645|-0.12984235|0.07288723|-0.04127232|0.48054374|-0.00009242|0.00032091|0.00054303|0.00018275|-0.00125765|0.00045532|-0.00151460|0.00230330|-0.00158813|0.00386920|-0.02055181|0.00943427|0.00217377|-0.00293228|-0.00315479|0.00291489|0.00002121|0.00236185|-0.00025273|-0.00028146|-0.00009903|-0.00216461|-0.00247942|0.00098241|-0.00236156|0.01036307|-0.00261854|-0.04045457|-0.07832391|0.01377749|0.02525595|-0.67284235|0.15682037|-0.10522992|0.82835572|-0.00011767|0.00011594|-0.00035623|0.00019115|-0.00027564|-0.00060819|-0.00010317|-0.00025929|0.00275315|0.00317448|0.02132634|-0.00802016|-0.00248532|0.00054130|-0.00013445|-0.00333361|-0.00132675|-0.00113836|0.00012702|0.00156264|0.00073610|0.00032924|-0.00006731|0.00069758|-0.00274448|0.00180566|0.00649643|-0.00361099|0.00221646|0.02894734|-0.02772311|0.18082170|-0.13885376|0.21073433|-0.23753165|0.24007630|-0.12401944|-0.11857534|-0.01761898|-0.01297929|-0.02444348|-0.00490446|0.00244876|0.00073028|-0.00110537|-0.00052957|-0.00057287|0.00014931|0.00021510|0.00036707|-0.00007117|-0.00054459|-0.00153280|-0.00013273|-0.00235411|0.00144084|0.00527837|0.00002664|0.00095123|-0.00070644|-0.00047689|-0.00094831|0.00017572|0.00050600|0.00068464|0.00004288|-0.00032141|-0.00049860|-0.00003911|0.00010380|0.00046366|-0.00007632|0.12976789|-0.12002314|-0.27515243|-0.03094518|0.00013091|-0.00296435|-0.00234091|0.00027436|0.00142669|0.00034404|-0.00024302|0.00014292|0.00008474|-0.00002703|0.00008849|-0.00004432|0.00014062|-0.00030511|0.00009944|-0.00035331|0.00104204|0.00101828|0.00009831|0.00033718|-0.00003491|-0.00017134|-0.00043826|0.00002619|0.00017597|0.00035341|0.00002405|-0.00007042|-0.00026097|0.00007475|-0.00000368|0.00028233|-0.00005615|0.13252825|0.29590893|-0.01825989|-0.03304224|-0.06426840|0.01437586|0.02790850|0.00460017|-0.00216582|-0.00004898|0.00069434|0.00005879|0.00048884|-0.00018418|-0.00009105|-0.00017698|0.00003567|0.00127266|0.00143442|0.00054565|0.00354138|-0.00138961|-0.00426857|0.00007809|-0.00062466|0.00041418|0.00038354|0.00039657|-0.00005243|-0.00019345|-0.00018681|-0.00000222|0.00011119|0.00005146|0.00001904|-0.00001710|-0.00009816|0.00000784|0.01639545|0.03509057|0.06388203|-0.18648788|0.13799532|-0.00527576|-0.01372661|0.01953952|-0.00689395|-0.00547816|-0.00064440|0.00427330|0.00060959|0.00171716|0.00091733|-0.00061117|-0.00037019|0.00001800|0.00005164|-0.00006592|-0.00005919|0.00089279|0.00091915|-0.00070404|0.00004849|-0.00011769|0.00005758|0.00004338|0.00022258|-0.00004548|-0.00035802|-0.00016337|-0.00011026|0.00033388|-0.00007276|0.00024863|-0.00013655|0.00002449|-0.00003838|0.01532064|-0.01332207|0.00091234|0.19976818|0.14005485|-0.21289796|0.00713498|-0.00519053|0.00402290|0.00038111|0.00005977|0.00115112|0.00039520|-0.00083262|0.00010379|-0.00020040|0.00012315|0.00007101|0.00000038|0.00032398|0.00039358|0.00006461|-0.00012413|0.00020884|-0.00070049|-0.00005143|-0.00014681|0.00009436|0.00010151|0.00009370|-0.00001209|0.00004118|-0.00001116|0.00001501|-0.00015880|-0.00003120|0.00002384|0.00008246|-0.00002528|-0.00002834|0.02299243|-0.02304102|0.00147134|-0.15561770|0.22818668|-0.00728911|0.00875001|-0.06293261|0.01559973|-0.02280943|0.00418636|0.00561395|0.00187643|-0.00247510|0.00040412|-0.00162932|-0.00029897|0.00032822|0.00017196|0.00004191|-0.00009269|-0.00031878|-0.00004938|-0.00091282|0.00005004|0.00088740|-0.00002596|0.00015669|-0.00007640|-0.00004353|-0.00011036|0.00001305|0.00021075|-0.00003080|0.00012522|-0.00001648|0.00032683|-0.00038574|0.00002551|-0.00012071|0.00015837|0.00365926|-0.00363584|-0.00050190|0.00528483|-0.00927979|0.05852906|-0.11721052|0.00099063|-0.11973154|0.01179650|-0.00004029|0.02659131|0.00220348|-0.00079248|-0.00108806|0.00007328|-0.00017538|0.00004972|0.00015228|-0.00005648|0.00008217|-0.00003030|0.00034041|-0.00025515|0.00184702|0.00036661|-0.00023421|-0.00004441|-0.00012757|0.00011823|0.00005981|0.00014358|-0.00002006|-0.00001312|-0.00009892|-0.00000388|-0.00002734|0.00005527|-0.00001228|0.00002112|-0.00008406|-0.00001237|-0.00760132|0.00115372|-0.01516867|-0.01024640|-0.00174308|-0.02156540|0.12251628|0.00033373|-0.05986972|0.00123155|0.00288163|-0.00054066|0.00535244|-0.00063094|-0.00033366|-0.00084365|0.00035169|0.00026893|0.00002516|-0.00002745|-0.00012148|0.00005187|0.00005176|0.00022373|-0.00012074|0.00067427|0.00009190|0.00052382|-0.00003644|-0.00017100|0.00001290|0.00007726|0.00033877|-0.00004547|-0.00023300|-0.00032405|-0.00004463|0.00017152|0.00027649|-0.00002570|-0.00007709|-0.00020896|0.00010319|-0.01434996|0.00206298|-0.03103795|0.01112415|0.00130952|0.02660701|0.00068022|0.05624080|-0.11498630|0.00039350|-0.29228950|-0.01414013|0.00124813|-0.02595673|-0.00074598|-0.00024455|0.00341586|0.00001416|-0.00003896|0.00027692|-0.00029521|0.00009158|-0.00011397|0.00087794|0.00013950|0.00040538|-0.00144876|-0.00072587|0.00121226|-0.00005652|-0.00001570|-0.00023013|0.00008583|0.00004454|0.00005372|-0.00003122|-0.00008795|0.00005829|0.00012428|0.00016327|-0.00022805|-0.00002466|-0.00010546|0.00018036|-0.00137425|-0.00065925|-0.00227252|0.00048290|0.00103377|0.00225792|0.12643804|-0.00269151|0.31681275|0.01245995|-0.00034775|0.02593148|-0.11080427|0.00227108|-0.10077534|-0.01792546|0.00796286|-0.02211065|0.00056107|0.00192253|-0.00362395|-0.00032505|0.00014030|-0.00049640|-0.00028883|-0.00172132|-0.00044206|-0.01088042|-0.00238598|-0.01693278|-0.00027434|-0.00009734|0.00160478|-0.00004910|-0.00065393|-0.00030411|-0.00015125|0.00051543|-0.00009967|-0.00093927|-0.00010881|0.00107531|-0.00031208|0.00048176|-0.00010314|0.00109488|0.00004358|-0.00136912|0.00108064|0.00031238|-0.00137443|-0.00339889|-0.00093696|0.00487832|0.12960867|0.00203962|0.00270650|0.00556123|-0.00273480|-0.06289816|-0.00160772|0.02489222|-0.00637439|0.02545863|-0.00265859|-0.00275465|0.00150199|0.00030436|0.00015626|-0.00034133|-0.00155581|-0.00387635|0.00007722|-0.01699019|0.00402354|-0.02889369|-0.00013260|0.00116942|0.00257855|-0.00040307|-0.00270069|-0.00043011|0.00168896|0.00191556|0.00071805|-0.00031570|-0.00027790|-0.00046729|0.00038847|0.00092119|-0.00002883|0.00084572|0.00012196|-0.00011052|-0.00039091|0.00028640|-0.00016981|-0.00063887|0.00086817|0.00097653|-0.00499477|0.06474849|-0.01301772|-0.00067170|-0.02755731|-0.09772050|0.00189838|-0.26333724|-0.00219171|0.00501145|0.00650959|0.00053843|0.00076258|0.00055507|-0.00120028|0.00022645|-0.00079944|0.00104300|-0.00117003|0.00019991|-0.00280050|-0.00217837|-0.00092941|-0.00046903|0.00013178|-0.00012548|0.00001710|-0.00028534|-0.00000161|-0.00018192|0.00011394|0.00008886|0.00018955|0.00015504|0.00007749|-0.00014784|0.00007536|0.00004584|-0.00025649|0.00087332|0.00141968|0.00037726|-0.00095074|0.00058046|0.00507545|0.00091777|-0.00351492|0.11182402|-0.00474210|0.28577899|0.00067019|0.00112802|-0.00046561|0.01272339|0.02474893|0.01659234|-0.10652849|-0.09089489|-0.04466510|-0.00465953|-0.03123931|-0.02266630|0.00204728|-0.00028014|-0.00101505|-0.00650675|-0.00225920|0.00160854|-0.00480006|0.00459392|0.00025732|0.00105972|-0.00188841|0.00016279|0.00018026|-0.00005940|0.00014086|0.00007302|0.00150035|-0.00032131|-0.00127155|-0.00399232|0.00082445|0.00034095|0.00101727|0.00037740|-0.00066236|-0.00054007|0.00028806|-0.00052916|-0.00044093|0.00002408|-0.00000609|-0.00007322|-0.00010886|0.00078954|-0.00043713|-0.00074124|0.10655698|0.00066422|-0.00036463|0.00038470|-0.01156662|-0.01769444|-0.01390543|-0.08590600|-0.35275605|-0.17714404|-0.00140291|-0.00947109|-0.00722874|0.00200329|0.00203205|-0.00035462|-0.00183147|-0.00122635|-0.00009049|0.00277643|-0.00397268|-0.00034163|0.00035515|-0.00062035|0.00011386|-0.00003674|-0.00000744|-0.00001695|-0.00005194|-0.00028329|0.00015904|-0.00034809|0.00111108|-0.00042896|0.00002310|-0.00082895|0.00030607|0.00011740|0.00016234|-0.00030181|0.00016388|0.00005269|-0.00015677|-0.00000886|0.00003638|0.00011758|-0.00091403|0.00234492|0.00091878|0.09658049|0.38208120|0.00019963|-0.00155617|-0.00038158|-0.00264469|0.01214792|-0.00203199|-0.05854283|-0.23013456|-0.13504714|0.00744380|0.01760741|0.00269134|-0.00093336|0.00069514|0.00142946|0.00312898|0.00189890|0.00032285|-0.00086059|0.00199963|0.00082749|-0.00015728|0.00108825|0.00054568|-0.00007377|-0.00061152|-0.00004900|0.00056558|0.00139509|-0.00008484|-0.00137399|-0.00331804|0.00074586|0.00104498|0.00089467|-0.00051380|0.00081012|0.00016585|0.00000403|0.00046458|0.00049818|-0.00006419|-0.00005758|-0.00013447|-0.00003526|0.00128850|-0.00054947|0.00111802|0.04895905|0.19737713|0.12997631|0.00007452|-0.00007718|0.00002814|-0.00013662|0.00053460|0.00004611|0.00067680|0.00042294|-0.00091214|-0.00093363|0.00683286|0.00178857|-0.06178053|0.01917160|0.00333175|0.00016723|0.00014629|0.00181292|0.00022816|0.00005594|0.00035006|-0.00046454|0.00035832|0.00003119|0.00020885|-0.00006055|0.00004662|0.00014911|0.00009303|-0.00025172|-0.00038096|-0.00149849|-0.00067375|-0.00019241|0.00032824|0.00006838|-0.00004961|-0.00002535|0.00001962|0.00003243|-0.00000791|-0.00001697|-0.00002123|-0.00000048|0.00000658|0.00012330|0.00001506|-0.00000881|-0.00044841|-0.00014961|0.00050932|0.05826036|-0.00000083|0.00008621|0.00003508|0.00011357|-0.00028794|0.00010683|0.00032487|0.00135241|-0.00013643|-0.00076521|-0.00340701|0.00066866|0.01828557|-0.33328138|-0.06279707|0.00052331|0.00098061|-0.00096477|-0.00072033|0.00011344|-0.00028083|0.00014048|0.00024651|0.00004111|0.00001709|-0.00049233|0.00005774|0.00039281|0.00073631|-0.00013626|0.00008002|-0.00131857|0.00035231|-0.00013815|0.00143219|0.00064341|0.00005913|0.00003020|-0.00002635|-0.00000094|-0.00000781|0.00000593|0.00000299|-0.00000987|0.00000464|-0.00005001|0.00006349|0.00006115|0.00068650|0.00020280|-0.00033073|-0.02068525|0.35947112|0.00002184|0.00038173|0.00012897|0.00003507|-0.00054830|-0.00044240|-0.00215669|0.00091240|0.00241769|0.00081882|-0.03851551|-0.00973691|0.00334069|-0.05934530|-0.07169666|0.00215734|0.00157823|-0.00740003|-0.00042292|-0.00172040|-0.00037913|0.00061178|-0.00007786|0.00032693|-0.00022937|-0.00036018|0.00008199|0.00028176|0.00086242|0.00003118|0.00077003|-0.00327967|0.00165801|-0.00009045|0.00113260|0.00070639|0.00012718|0.00004598|-0.00005893|-0.00006279|-0.00000810|0.00003078|-0.00002502|-0.00004378|0.00003144|0.00009867|0.00013795|0.00004113|0.00107521|0.00058171|0.00003992|-0.00537025|0.06829141|0.07588375|-0.00001747|0.00016525|0.00003700|0.00066392|-0.00073813|-0.00033071|0.00024684|-0.00012444|0.00322028|-0.00431763|-0.00145118|-0.00083874|-0.27198192|-0.11036276|0.06261865|0.00036727|-0.00022410|-0.00006429|-0.00031627|0.00009100|0.00001149|-0.00048746|0.00043046|0.00014416|0.00031086|0.00012571|-0.00037125|0.00035989|-0.00025682|-0.00107782|-0.00095961|0.00013088|0.00013654|0.00037511|-0.00015566|0.00010254|0.00003727|-0.00000221|-0.00001918|-0.00008714|0.00002311|0.00003138|-0.00002379|-0.00002497|0.00001583|0.00018573|0.00009182|-0.00011487|0.00006732|0.00055042|-0.00047889|0.00463836|0.00140249|-0.00198787|0.29270726|-0.00006424|0.00004803|-0.00007196|-0.00003099|0.00003300|0.00047476|0.00045654|0.00125562|-0.00194475|0.00545629|0.00111692|-0.00069297|-0.11056011|-0.11664104|0.03246285|0.00028677|0.00018593|0.00037388|0.00009878|0.00022467|0.00013776|0.00025048|-0.00021526|-0.00014139|-0.00035051|0.00098370|-0.00028736|0.00045206|-0.00064315|-0.00071576|-0.00089816|-0.00006827|0.00076920|0.00031610|-0.00017971|-0.00000034|-0.00001261|-0.00000901|0.00000079|-0.00001204|-0.00000394|0.00002016|0.00003401|0.00000797|-0.00000668|-0.00014869|-0.00003772|-0.00005136|0.00045836|0.00018724|-0.00020658|-0.03279622|-0.01412223|0.00994182|0.12269206|0.11936331|0.00047097|-0.00065192|0.00017480|-0.00113422|0.00178044|-0.00109674|0.00450241|-0.00063458|-0.00934959|0.03081531|0.01751195|-0.00171664|0.05947415|0.03116615|-0.07899987|-0.00077148|0.00058029|0.00162972|0.00050493|-0.00007506|-0.00004036|0.00086592|-0.00060319|-0.00035315|-0.00050322|-0.00085935|-0.00026477|-0.00080325|0.00070707|0.00036246|0.00133772|0.00081201|-0.00014590|-0.00051863|-0.00010147|0.00031696|-0.00010903|0.00000508|0.00004832|0.00024656|-0.00005033|-0.00014997|-0.00006240|0.00003554|0.00008003|0.00027129|-0.00029322|0.00040805|-0.00028576|-0.00079597|0.00035465|-0.00844219|-0.00306129|0.00235599|-0.06831884|-0.03449415|0.08064220|0.00007359|-0.00006978|0.00011814|-0.00013958|0.00026970|0.00001735|0.00147460|-0.00002163|-0.00067066|0.00497985|-0.00321992|0.00650213|-0.21833308|0.08802613|-0.11415882|0.00023662|-0.00028629|-0.00013139|0.00026775|-0.00028313|0.00005195|-0.00026780|-0.00011306|0.00000430|0.00008482|0.00076984|0.00001303|0.00025252|-0.00067912|-0.00070745|0.00001725|0.00045855|0.00184278|0.00032080|-0.00053046|-0.00014803|-0.00000345|0.00000685|-0.00000252|0.00004568|-0.00001364|-0.00003540|-0.00003689|-0.00000571|0.00001937|-0.00010326|0.00002544|0.00051364|0.00001899|-0.00013666|-0.00008656|-0.00015082|0.00035366|0.00065784|-0.02201732|0.01433504|-0.01719598|0.23315961|-0.00010741|-0.00003702|-0.00013166|0.00032222|0.00027629|0.00044023|-0.00037533|-0.00026044|0.00024389|-0.00379955|0.00109694|-0.00396457|0.08877731|-0.10911815|0.06317856|-0.00139160|0.00041181|-0.00046776|0.00018641|0.00032078|0.00000947|-0.00008444|0.00013532|0.00000249|-0.00005483|0.00032905|-0.00010084|0.00012861|-0.00015046|-0.00023221|0.00052253|-0.00103034|-0.00036466|-0.00013610|0.00109356|0.00031754|-0.00003258|-0.00002377|0.00003204|0.00001053|-0.00000041|0.00000286|0.00004055|0.00000913|-0.00005139|-0.00015553|0.00008625|-0.00030227|0.00019863|-0.00035075|0.00041053|0.02737395|-0.01187208|0.02007891|-0.01251652|0.00842956|-0.01078970|-0.09875231|0.11057749|0.00018131|-0.00002096|0.00011680|0.00064105|0.00020109|-0.00064248|-0.00035050|-0.00059476|0.00450670|-0.03070702|0.01450553|-0.02262528|-0.11111397|0.06203616|-0.13671445|-0.00086691|0.00167382|0.00201631|0.00041285|-0.00075108|0.00059863|-0.00030069|-0.00037768|0.00000447|0.00031798|0.00099139|-0.00008793|-0.00139216|-0.00028487|0.00010687|0.00530695|-0.00257472|-0.00637780|-0.00103184|0.00123658|-0.00090880|-0.00002782|-0.00001216|0.00000459|-0.00002279|0.00000296|-0.00000649|-0.00009691|-0.00001059|0.00008493|0.00086107|-0.00003329|-0.00011620|0.00033905|0.00060271|-0.00041722|0.00795675|-0.00251971|0.00536960|0.00720141|-0.00582111|0.00634137|0.12332953|-0.06849710|0.14807101|0.00137049|0.00072668|-0.00014856|0.01424040|-0.01410349|-0.00306836|-0.00244024|-0.00522915|-0.00104164|-0.00671837|-0.00117156|0.00058780|0.00015761|0.00094391|-0.00022809|-0.00252370|0.03307796|0.00869284|-0.11509334|0.10193733|0.02760928|0.00215119|0.00037003|-0.00068178|-0.00017146|0.00015834|0.00001054|-0.00009907|-0.00047999|-0.00008419|0.00121502|0.00094470|0.00094434|-0.00049556|0.00029678|-0.00037184|-0.00001140|0.00022801|-0.00013854|-0.00045324|0.00004045|0.00009890|-0.00002293|0.00006262|0.00021904|-0.00027612|0.00062949|-0.00070310|0.00122595|-0.00077942|0.00039753|-0.00004222|0.00007547|0.00040991|0.00002228|-0.00002308|-0.00006029|0.00001905|-0.00006075|0.00009254|0.10852884|0.00113120|0.00066804|-0.00028536|0.01463791|-0.00955982|-0.00357755|-0.00203183|-0.00345900|-0.00168018|-0.00127354|0.00042806|-0.00200853|0.00029553|-0.00064856|-0.00015483|-0.00157557|0.00123744|-0.00113678|0.10547069|-0.32358992|-0.06811192|-0.00011535|0.00007442|0.00133838|0.00052366|-0.00018021|-0.00003015|0.00024766|0.00028814|0.00019045|-0.00022459|0.00009832|-0.00010657|0.00008337|0.00013359|0.00008657|-0.00017159|0.00027969|0.00015486|-0.00083495|0.00024090|0.00023683|-0.00007894|-0.00015013|0.00039929|-0.00081492|-0.00052260|-0.00069922|0.00114063|-0.00063306|0.00028091|0.00001716|0.00004861|-0.00018424|0.00006895|0.00002915|-0.00007048|-0.00003564|-0.00002386|0.00005178|-0.11706524|0.33518545|-0.00047029|-0.00041188|0.00032564|0.00322373|-0.00174668|0.00231234|-0.00019934|-0.00005327|0.00076362|0.00209717|-0.00295240|0.01239936|-0.00036980|0.00311431|0.00047919|0.00230453|-0.00452908|0.00557657|0.02700213|-0.06949453|-0.06342420|-0.00036590|0.00184100|-0.00676985|-0.00049457|-0.00049194|0.00088339|-0.00001625|0.00030330|-0.00045833|-0.00082886|-0.00193312|-0.00142880|0.00084901|-0.00082806|0.00024305|-0.00020982|-0.00008088|-0.00004974|-0.00004881|0.00009780|0.00012095|-0.00003533|0.00011977|-0.00019783|0.00009902|0.00100304|-0.00034156|-0.00008012|0.00023364|0.00048928|-0.00017454|0.00002155|0.00081036|0.00004516|-0.00009095|-0.00015428|-0.00001674|0.00003192|-0.00017849|-0.03244084|0.07543948|0.04748117|0.00001017|-0.00001196|-0.00006267|0.00014507|-0.00022413|-0.00007979|-0.00015601|-0.00187755|-0.00051080|-0.00505451|0.00033654|0.00048402|0.00002546|-0.00021728|0.00026144|0.00821021|-0.02866437|-0.00156439|0.00140910|0.00101685|-0.00036385|-0.06684623|-0.01730494|-0.00307759|-0.00384333|0.04236337|0.00119748|-0.00227154|0.00397365|-0.00431724|-0.00287574|-0.00004741|-0.00137350|0.00105742|0.00082500|0.00043176|-0.00002048|-0.00001207|0.00000543|-0.00004081|0.00001834|0.00001612|0.00001571|0.00000389|0.00000679|-0.00010574|-0.00006801|-0.00002345|-0.00053362|-0.00016626|0.00015107|0.00003017|-0.00004002|-0.00018621|0.00008334|0.00003426|-0.00015392|0.00001540|0.00001554|0.00001603|-0.00048985|0.00046844|0.00026668|0.07083350|0.00002135|-0.00004280|-0.00008126|-0.00025341|-0.00015763|-0.00028390|-0.00017963|-0.00063481|-0.00024504|-0.00225852|0.00111848|0.00088262|-0.00005959|-0.00002179|0.00012873|0.00296278|-0.01047168|-0.00058964|-0.00001034|0.00030573|-0.00019949|-0.00779066|-0.37945857|0.00256204|0.00919897|-0.01604217|0.00249249|0.00124355|0.00339345|0.00054664|0.00015344|0.00032439|-0.00016068|-0.00012636|-0.00033593|0.00010980|-0.00003584|-0.00001611|0.00002836|-0.00003801|0.00002425|0.00001232|0.00001589|-0.00000074|0.00001576|-0.00014133|-0.00013113|-0.00003018|-0.00023862|0.00000966|0.00009111|0.00002920|0.00000854|-0.00008092|0.00007881|-0.00002191|-0.00003908|-0.00004542|-0.00001029|-0.00004612|-0.00062986|0.00000201|0.00037134|-0.00185512|0.40273064|0.00006986|0.00007806|0.00001407|-0.00011109|0.00000310|-0.00069244|0.00002314|-0.00051794|-0.00016977|-0.00139059|-0.00032899|0.00131626|-0.00000935|0.00012564|0.00014633|-0.00267933|-0.00646995|0.00519836|0.00073720|-0.00020466|-0.00076693|-0.00196257|0.00057506|-0.04270008|0.00144942|0.01092164|-0.01230915|-0.00318012|0.00208178|0.01420002|-0.00166840|-0.00094851|0.00220219|0.00051606|0.00039471|-0.00118292|0.00001112|-0.00001085|-0.00001405|-0.00000641|0.00000227|0.00001033|-0.00000212|0.00001637|0.00000370|-0.00012570|-0.00017473|-0.00000753|-0.00016809|-0.00001394|-0.00000135|0.00000051|0.00002112|-0.00005500|0.00006732|0.00000916|0.00001042|-0.00004423|-0.00003486|-0.00002694|-0.00002659|-0.00002196|0.00051608|0.00891174|-0.00527513|0.03299475|-0.00004793|0.00009356|-0.00000058|-0.00002161|-0.00061869|-0.00010148|-0.00095458|0.00037362|0.00005314|0.00066356|-0.00441243|0.00006852|-0.00045944|0.00043029|-0.00015201|0.00016229|-0.00100572|-0.00059697|0.00011356|0.00041908|0.00015058|0.00289418|-0.00277094|-0.00044226|0.00550288|0.00190281|0.00659926|-0.40412540|0.11086522|-0.17626806|-0.02021364|0.01520096|-0.01160267|0.00290409|0.00056120|0.00242782|0.00004931|0.00003116|-0.00001503|-0.00000954|-0.00001451|0.00002448|-0.00001417|-0.00001699|0.00001729|-0.00000896|0.00025268|0.00002793|-0.00016890|0.00006300|-0.00005270|0.00003077|0.00000657|0.00003882|0.00009036|-0.00002851|-0.00016285|0.00006767|-0.00001463|-0.00022602|-0.00004396|0.00004945|-0.00007835|0.00029169|-0.00010845|-0.00030730|0.41280584|-0.00003289|0.00014509|-0.00000651|-0.00007627|-0.00059748|-0.00016396|-0.00156063|0.00089732|-0.00032506|-0.00222632|-0.00404062|0.00120341|0.00000868|0.00012716|0.00009125|-0.00030357|-0.00044423|0.00024659|0.00000766|0.00025613|0.00006349|-0.00201249|-0.00879100|0.00043815|0.04345099|-0.02281159|0.01881947|0.10167207|-0.11643546|0.05717135|-0.02332958|0.01700915|-0.01362259|0.00114260|0.00102180|-0.00124822|0.00003168|0.00000584|-0.00001855|-0.00004341|0.00000404|0.00003780|0.00000183|-0.00001419|0.00000464|-0.00006751|0.00018552|-0.00001663|-0.00013618|0.00000288|-0.00004614|-0.00002298|-0.00000021|-0.00002428|0.00003733|0.00001378|-0.00006558|0.00000351|0.00000072|-0.00011119|-0.00004731|0.00003604|0.00002464|0.00170465|-0.00063772|-0.00031261|-0.11911471|0.13570695|0.00000417|0.00009885|0.00001201|-0.00013929|-0.00004307|-0.00009242|-0.00028085|0.00034976|-0.00049412|-0.00146464|-0.00052509|0.00448040|0.00060539|-0.00047356|0.00051873|0.00016260|0.00045587|0.00077048|-0.00008937|-0.00026140|-0.00011434|-0.00005760|-0.00006077|0.00297872|0.00584565|-0.00567548|-0.00793790|-0.18732159|0.06934155|-0.08564310|0.00137869|0.00125884|-0.00588777|0.00193730|-0.00088702|-0.00153994|0.00000231|-0.00001170|-0.00001157|-0.00001907|0.00000134|0.00001339|0.00000489|0.00000153|-0.00001520|-0.00002341|-0.00006080|-0.00003674|-0.00012968|0.00000502|0.00000256|-0.00011126|-0.00005046|-0.00016803|-0.00006010|0.00021315|-0.00018219|0.00013108|0.00005536|0.00014078|0.00004890|-0.00003314|0.00015459|-0.00014788|-0.00017728|0.00101091|0.18006507|-0.06364725|0.09138428|-0.00004807|0.00009586|-0.00008204|0.00056475|-0.00042625|-0.00010567|0.00019276|0.00038444|0.00040048|0.00490707|-0.00022887|-0.00408005|-0.00113458|0.00059852|-0.00047518|-0.00004606|-0.00056016|-0.00024302|-0.00011100|0.00037153|0.00012880|-0.00008435|-0.00035532|0.00023537|0.00051777|0.00173690|0.00076994|0.00044371|-0.00324199|0.00544151|-0.00684161|-0.01272803|-0.00216765|-0.35771704|0.11444564|-0.17709568|0.00000364|-0.00001801|-0.00000206|-0.00006263|0.00002170|0.00005145|0.00001192|0.00000048|0.00002554|-0.00006074|0.00014658|-0.00002892|0.00036133|0.00000124|0.00029911|-0.00001908|-0.00006378|0.00008661|0.00005281|0.00005442|0.00003281|0.00001801|-0.00009471|-0.00051988|-0.00004936|0.00008748|-0.00005788|0.00011062|0.00006718|-0.00010446|0.00049194|0.00091285|-0.00034131|0.35849819|0.00002682|-0.00002875|-0.00003533|0.00026473|0.00007572|-0.00009571|-0.00074808|0.00067265|-0.00067078|-0.00479626|-0.00383783|0.00291629|0.00094470|-0.00045409|0.00034949|0.00077323|0.00029674|0.00047114|-0.00014705|-0.00039667|-0.00010742|0.00025048|0.00059081|-0.00028295|0.00034666|-0.00099789|-0.00057602|0.00244330|0.00518888|-0.00231927|0.05033033|-0.02399592|0.03050659|0.05370471|-0.06600115|0.03086590|-0.00003838|-0.00003397|0.00000487|-0.00002241|0.00001617|0.00000674|0.00001924|0.00000971|-0.00000540|-0.00011103|-0.00002409|-0.00004802|0.00042673|-0.00001416|0.00033694|-0.00005518|0.00002701|0.00024338|-0.00003151|0.00006337|-0.00001315|-0.00005594|0.00011065|0.00035332|0.00009807|0.00001732|0.00001100|-0.00027141|0.00006615|0.00008522|-0.00214405|-0.00163993|0.00012576|-0.10120770|0.09028925|0.00003898|-0.00004377|-0.00000306|-0.00012393|0.00023722|-0.00012912|-0.00026855|-0.00030517|-0.00066678|-0.00328911|0.00629565|0.01347043|0.00207917|-0.00131633|0.00133099|-0.00212976|0.00066257|-0.00200646|0.00004495|0.00081465|0.00007495|-0.00043491|-0.00056658|-0.00029267|0.00046892|-0.00015928|-0.00122468|0.00404480|-0.00567164|-0.00680387|-0.01617438|0.00164379|-0.00408439|-0.16245056|0.05902438|-0.12810910|-0.00001972|-0.00002015|0.00000896|0.00000362|0.00001316|-0.00001447|0.00001119|-0.00000041|-0.00001947|-0.00015170|-0.00011027|-0.00005567|-0.00000204|-0.00002088|0.00007891|-0.00003490|-0.00000703|0.00002295|0.00003080|0.00012183|-0.00027155|-0.00000336|0.00013322|0.00074001|-0.00011778|-0.00007765|0.00044749|0.00011273|-0.00003251|0.00030273|0.00053338|0.00150779|0.00065646|0.17783218|-0.06212260|0.12654739| 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| 84.5180 93.0521 153.6158 225.5180 235.7598 266.3666 287.8786 302.0930 341.8997 397.9323 466.9034 490.9224 537.2811 565.3318 582.9635 607.6031 667.5244 717.5640 730.1415 784.8063 851.7613 928.7802 946.4604 949.9445 965.6710 1008.1337 1023.2352 1045.5767 1072.4263 1144.7482 1150.5844 1186.6836 1219.5919 1227.8467 1248.7513 1273.9545 1336.1010 1351.0173 1460.6183 1475.2124 1492.4100 1510.9239 1520.0128 1553.1860 1562.2566 1591.5946 1629.9371 1634.5543 1638.5470 1640.0268 1645.8735 1858.5679 1910.8224 1922.0085 3114.0640 3202.5315 3208.6658 3262.0576 3279.9871 3283.7795 3289.4274 3382.1940 3389.7653 3706.5871 3815.2835 3890.8962 6.5398 3.3493 3.9233 2.6842 1.9570 1.3672 1.1323 2.4475 2.8522 3.1361 2.0514 2.5436 2.5875 3.7129 3.5399 3.4875 3.0760 3.5809 3.1368 3.7878 2.1850 2.4019 1.4378 2.7796 1.4917 2.1672 1.4177 1.6593 1.8180 1.8974 2.2527 2.9900 2.3898 2.0329 2.1042 2.3185 2.0428 1.6920 2.2070 2.3879 1.4473 1.8757 1.9145 1.2904 1.3324 1.4105 1.3556 1.0717 1.0922 1.0503 1.0896 7.7910 8.9859 6.7585 1.0824 1.0380 1.0345 1.1016 1.1040 1.1045 1.1035 1.0935 1.0968 1.0758 1.0766 1.0792 0.0275 0.0171 0.0545 0.0804 0.0641 0.0572 0.0553 0.1316 0.1964 0.2926 0.2635 0.3612 0.4401 0.6991 0.7088 0.7586 0.8075 1.0863 0.9853 1.3745 0.9340 1.2208 0.7588 1.4779 0.8196 1.2977 0.8745 1.0688 1.2319 1.4649 1.7571 2.4808 2.0943 1.8058 1.9332 2.2170 2.1486 1.8195 2.7742 3.0618 1.8993 2.5229 2.6061 1.8340 1.9159 2.1052 2.1219 1.6871 1.7278 1.6644 1.7390 15.8563 19.3309 14.7098 6.1844 6.2724 6.2754 6.9065 6.9975 7.0175 7.0347 7.3698 7.4251 8.7080 9.2330 9.6259 0.6116 0.1943 3.3407 2.8021 2.5314 0.0620 0.2600 6.8797 5.7238 14.2542 22.2633 24.7689 30.8968 16.9903 9.9791 47.5474 20.6518 13.4957 13.8701 8.7648 41.4739 51.9137 67.1032 29.2563 29.3823 28.9160 21.3150 14.1051 1.9492 15.1138 48.9025 15.2111 30.4858 28.7685 9.2917 10.6901 29.4844 19.6589 41.7965 57.6964 37.9671 129.1701 101.7753 20.8560 13.5205 45.4221 2.2447 5.2695 7.0196 3.0558 1.1433 8.3097 205.7115 105.1278 77.8696 48.6460 21.2102 36.4150 25.9135 22.0060 36.6303 14.4084 12.4059 2.3962 6.6247 43.3686 1.0832 1.4311 1.6785 2.3634 2.8021 1.2743 0.8351 0.9927 3.7287 2.0984 2.0691 8.8585 2.7785 1.9225 3.9755 1.8695 6.2296 9.7988 6.3483 4.5000 2.4027 2.2694 1.3370 4.8766 3.1882 6.8652 11.8775 3.9796 4.0824 7.1348 6.2494 13.1446 7.6053 2.1924 5.1721 11.3964 13.5693 14.2144 7.6635 2.0515 14.4993 8.6554 3.1551 1.1057 2.0440 3.2936 29.8911 15.5980 11.4367 14.2719 8.7156 16.0118 166.2677 314.1342 131.7928 113.3478 92.7035 85.1544 49.7030 54.8544 51.5919 94.2222 120.2969 218.8238 58.3766 124.0020 0.7378 0.7322 0.7330 0.6858 0.6934 0.7297 0.7479 0.7498 0.6887 0.4191 0.7465 0.2324 0.4678 0.7500 0.0671 0.7486 0.3889 0.6979 0.1175 0.1648 0.6677 0.7492 0.6297 0.5589 0.2491 0.7465 0.6415 0.6642 0.7050 0.5648 0.5968 0.5601 0.2696 0.6335 0.6829 0.6106 0.5933 0.5824 0.3675 0.5809 0.7004 0.4194 0.4090 0.7455 0.2535 0.7499 0.3894 0.6201 0.7454 0.7159 0.7458 0.7499 0.4517 0.1883 0.3465 0.0314 0.0016 0.7176 0.7462 0.7417 0.7412 0.3184 0.3098 0.3375 0.2985 0.2556 0.8491 0.8454 0.8459 0.8136 0.8189 0.8437 0.8558 0.8570 0.8157 0.5907 0.8549 0.3772 0.6374 0.8571 0.1258 0.8562 0.5600 0.8221 0.2103 0.2829 0.8007 0.8566 0.7728 0.7170 0.3989 0.8548 0.7816 0.7982 0.8270 0.7219 0.7475 0.7180 0.4247 0.7756 0.8116 0.7582 0.7448 0.7361 0.5375 0.7349 0.8238 0.5910 0.5805 0.8542 0.4045 0.8571 0.5605 0.7655 0.8541 0.8344 0.8544 0.8571 0.6223 0.3169 0.5147 0.0610 0.0033 0.8356 0.8546 0.8517 0.8514 0.4830 0.4730 0.5047 0.4597 0.4072

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 6 6 6 7 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 12.00000 12.00000 12.00000 14.00307 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

1146.97288 2141.64838 2591.53441 0.99984 -0.01238 0.01327 0.01261 0.99978 -0.01694 -0.01306 0.01711 0.99977 1 0.07552 0.04044 0.03342 1.57348 0.84269 0.69640 121.60 133.88 221.02 324.47 339.21 383.24 414.19 434.64 491.92 572.54 671.77 706.33 773.03 813.39 838.75 874.21 960.42 1032.41 1050.51 1129.16 1225.49 1336.31 1361.75 1366.76 1389.39 1450.48 1472.21 1504.35 1542.98 1647.04 1655.43 1707.37 1754.72 1766.60 1796.67 1832.94 1922.35 1943.81 2101.50 2122.50 2147.25 2173.88 2186.96 2234.69 2247.74 2289.95 2345.12 2351.76 2357.50 2359.63 2368.04 2674.06 2749.25 2765.34 4480.44 4607.73 4616.55 4693.37 4719.17 4724.63 4732.75 4866.22 4877.12 5332.95 5489.34 5598.13 0.217207 0.227377 0.228322 0.181838 -527.434223 -527.424053 -527.423108 -527.469592 1.559081D-04 MUNgauss RevisionA2.1 retrievium 04-Jan-2023 GDB_13 Smiles: CC1NC2(C)C(=C1)C=NNC2=N RHF 6-31G(d) (6D,10F) C1 164.106196 |X|Y|Z| 22.423429 32.685123 16.484283

22.946022 9 6 7 6 3

|36.858105| |12.488669|36.858105| |7.715825|13.027466|53.358707| |5.210592|8.022778|17.899281|36.858105| |4.045697|5.852372|10.345326|12.340050|36.858105| |5.388004|8.194054|11.336611|12.617966|7.565306|36.858105| |7.487700|12.605694|11.261920|8.183910|5.801451|14.442606|36.858105| |3.921602|5.062340|7.148559|7.509613|5.821794|13.062480|7.512079|36.858105| |3.349530|4.121878|6.300920|6.654909|5.402469|8.009182|5.278045|15.100789|53.358707| |3.409420|4.186504|7.118932|7.861753|6.081406|7.066884|4.822956|8.415505|19.038634|53.358707| |4.080084|5.197359|10.417794|12.545327|7.729041|7.704540|5.411849|6.748277|10.517694|18.703640|36.858105| |3.769858|4.463901|9.003648|7.862405|5.968952|5.286621|4.260428|4.691909|7.191757|11.052797|15.182930|53.358707| |17.552441|8.826177|9.461577|4.615289|3.775773|4.389574|5.483222|3.330090|4.017187|4.202831|3.749864|4.954806|0.500000| |17.529547|8.789168|7.598540|4.269395|3.519042|4.689550|6.681390|3.590134|4.129436|4.070575|3.417907|4.273151|0.301341|0.500000| |17.580034|8.841861|9.571456|5.055048|3.760067|5.325938|6.875249|4.031930|4.773206|4.884367|4.255296|5.395285|0.301306|0.299280|0.500000| |8.910119|17.413645|12.149451|6.519513|5.770996|6.446064|8.904482|4.358965|4.901848|4.933834|4.365115|5.230102|0.212667|0.214931|0.173946|0.500000| |6.524862|9.129212|25.972159|9.228312|7.259869|5.991418|5.969106|4.242365|5.312752|6.118879|6.462924|8.608721|0.187456|0.136559|0.160137|0.222404|0.500000| |3.705814|4.999406|9.252478|8.790942|17.562101|5.516319|4.584513|4.508174|6.047198|7.213235|7.024200|8.611981|0.100468|0.089018|0.096101|0.138962|0.207760|0.500000| |3.405784|4.624100|7.540292|8.701706|17.558709|6.794568|5.006923|6.232436|8.329137|9.007466|7.068955|7.292168|0.087732|0.084733|0.090147|0.125964|0.144342|0.301198|0.500000| |4.205269|6.281042|9.466644|8.786351|17.560372|6.941559|6.072171|5.202536|6.163537|6.390633|5.573979|6.232786|0.108807|0.104326|0.103948|0.192957|0.188298|0.299497|0.300972|0.500000| |6.588297|8.342679|7.794175|5.646397|4.486696|8.896523|17.722558|6.474374|6.272243|5.489357|4.251237|4.741850|0.134801|0.188369|0.171752|0.193470|0.126137|0.102359|0.113630|0.132879|0.500000| |3.552093|4.378151|5.766261|5.420704|4.629603|8.585853|6.509430|17.724948|13.029260|8.033757|4.889139|5.054654|0.083774|0.094153|0.100829|0.108589|0.098236|0.103110|0.138762|0.122552|0.179230|0.500000| |2.964061|3.479713|5.784523|5.699248|4.807715|5.188403|3.883219|6.153953|13.183622|26.092807|9.256329|9.999051|0.075946|0.073064|0.087366|0.085230|0.105718|0.124014|0.146151|0.106994|0.093698|0.134035|0.500000| |3.214376|3.660266|6.727803|5.776791|4.764049|4.409535|3.608173|4.231635|6.841410|10.573070|10.095530|25.769366|0.086390|0.076296|0.095081|0.089140|0.131972|0.139269|0.127054|0.105320|0.085012|0.095556|0.231083|0.500000| 527.077946 -2691.131809 979.323381 -72.402055 -1257.132537 729.481105 -527.651432 2.001088 4037FFFFFFFFFFFA 41AADCB6B7FFFFFD 4143893F11745D15 40B67C0000000002 C010000000000001 41675D66A0000002