Version2.5 2022-12-21T02:43:30Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 27-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CN2NC(CCC2=N1)C=C RHF 6-31G(d) (6D,7F) CC1CN2NC(CCC2=N1)C=C C1[X(C9H15N3)] 75 C1 210 CC1CN2NC(CCC2=N1)C=C C=CC1CCC2=NC(CN2N1)C CC1CN2NC(CCC2=N1)C=C InChIKey=JMNFFWQBENYZJX-UHFFFAOYSA-N InChI=1S/C9H15N3/c1-3-8-4-5-9-10-7(2)6-12(9)11-8/h3,7-8,11H,1,4-6H2,2H3 InChI=1/C9H15N3/c1-3-8-4-5-9-10-7(2)6-12(9)11-8/h3,7-8,11H,1,4-6H2,2H3 CC1CN2NC(CCC2=N1)C=C C01[X(C9H15N3)] 75 C1 210 CC1CN2NC(CCC2=N1)C=C CC[C@@H]1CC[C@@H]2[N@@](N1)C[C@@H](N2)C CC[C@@H]1CC[C@H]2N[C@@H](C)CN2N1 InChIKey=CEFBGDPNGTVLPW-YIZRAAEISA-N InChI=1S/C9H19N3/c1-3-8-4-5-9-10-7(2)6-12(9)11-8/h7-11H,3-6H2,1-2H3/t7-,8+,9-/m0/s1 InChI=1/C9H19N3/c1-3-8-4-5-9-10-7(2)6-12(9)11-8/h7-11H,3-6H2,1-2H3/t7-,8+,9-/m0/s1 5.124098500197D+02 -2.661875087370D+03 732.7508722257 -512.8271205 1-A 2369.1280 45 165 210 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.59115 -15.58692 -15.52841 -11.29413 -11.26650 -11.25043 -11.24953 -11.23603 -11.23388 -11.23375 -11.22087 -11.20609 -1.34850 -1.23815 -1.12346 -1.06860 -1.03658 -1.02011 -0.94141 -0.89993 -0.84436 -0.80480 -0.76702 -0.75537 -0.69515 -0.65735 -0.64545 -0.62513 -0.62092 -0.61293 -0.57757 -0.57337 -0.56268 -0.54674 -0.53368 -0.51963 -0.51080 -0.49421 -0.48424 -0.48074 -0.45619 -0.42441 -0.38126 -0.36350 -0.33347 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.17475 0.18197 0.23971 0.24497 0.25692 0.26983 0.28466 0.28938 0.30028 0.30986 0.31594 0.32495 0.33035 0.33723 0.34705 0.35118 0.35972 0.36596 0.38781 0.39918 0.40647 0.42852 0.44596 0.44826 0.46527 0.50911 0.52452 0.53832 0.57400 0.64327 0.71527 0.72276 0.72821 0.73543 0.75244 0.76790 0.77296 0.79133 0.81278 0.83358 0.84159 0.86093 0.89170 0.89670 0.90849 0.91487 0.93528 0.94505 0.95593 0.96497 0.97981 0.98541 1.01374 1.04311 1.06123 1.07340 1.08595 1.11248 1.12220 1.12916 1.13794 1.14677 1.15183 1.15671 1.17085 1.17558 1.18423 1.19296 1.19869 1.20497 1.22126 1.22952 1.24816 1.24945 1.25880 1.27386 1.28133 1.32582 1.34365 1.36257 1.39405 1.42708 1.45951 1.49037 1.54596 1.56036 1.60960 1.65851 1.67421 1.71732 1.73576 1.77255 1.80076 1.85634 1.88148 1.93400 1.95771 1.97055 1.99935 2.05207 2.06731 2.09692 2.11167 2.12467 2.15252 2.17048 2.18782 2.21721 2.23247 2.24490 2.26427 2.28170 2.28517 2.29850 2.30695 2.36135 2.38590 2.41746 2.43097 2.45680 2.47984 2.48271 2.50356 2.53107 2.55633 2.56983 2.58208 2.63956 2.67074 2.69101 2.70662 2.71393 2.74022 2.76603 2.81840 2.83204 2.85352 2.90859 2.92680 2.95232 2.97440 3.00745 3.02276 3.03465 3.08837 3.11399 3.16260 3.19948 3.21549 3.34166 3.37139 3.50335 3.50871 4.35446 4.55196 4.56143 4.60089 4.64988 4.66522 4.69278 4.74834 4.89516 4.96025 5.04667 5.05762 13.82926 -1.7590 -0.1766 -0.4527 1.8249 |XX|YY|ZZ|XY|XZ|YZ| -73.7601 -72.8609 -73.8785 -7.7211 1.6387 4.1196 |XX|YY|ZZ|XY|XZ|YZ| -0.2603 0.6389 -0.3786 -7.7211 1.6387 4.1196 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -15.5706 -0.7566 -1.4035 -6.1069 -13.6024 1.5263 1.7592 -0.1394 -0.3066 -0.1330 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -2339.8401 -642.2971 -177.2011 -23.0077 2.3731 -12.6875 5.5650 -1.1111 6.8776 -510.7866 -455.5990 -139.6256 24.7371 8.5241 -8.7452 0 |0.60966628|-0.00423640|0.65771022|0.05430270|-0.00098179|0.59567300|-0.14848019|0.00579981|0.06360250|0.64146885|0.00466274|-0.09082244|-0.00270340|0.03285514|0.50401575|0.06004715|-0.00388718|-0.17638700|0.06733844|0.04576209|0.65923179|-0.01954769|0.01507038|-0.00169352|-0.15399002|0.05886561|-0.01214862|0.52006780|0.00329508|-0.00086955|-0.00279629|0.03725113|-0.12177575|0.00190794|0.00409870|0.69197643|0.02187862|-0.02014625|0.00794296|-0.00879476|0.00613095|-0.10401786|-0.06808252|-0.03289539|0.66210078|-0.00036693|0.00091545|0.00041080|-0.04257458|-0.00170404|-0.01804228|-0.16099242|-0.05956047|-0.05612248|0.72660129|-0.00034879|0.00154852|0.00092008|0.00554611|0.00462979|0.00686320|-0.04344388|-0.18004736|-0.05907968|-0.02081320|0.64841624|0.00123957|-0.00069700|-0.00127901|-0.00238498|0.00787214|-0.01136738|-0.01681959|-0.02820533|-0.09499667|0.03738956|0.03281106|0.22390321|-0.00073211|0.00104325|-0.00077717|-0.00141860|-0.00546661|0.00135801|-0.03298225|0.01178914|0.01136765|-0.27245804|0.06567759|0.01025568|0.59148792|-0.00027248|0.00162854|-0.00047293|-0.00400149|-0.00766683|-0.00285497|-0.02671482|0.01641600|0.00310810|0.02486379|-0.12637336|-0.02319948|0.04217262|0.36656430|-0.00056996|0.00039575|-0.00064036|-0.00505758|-0.00248011|-0.00194094|-0.01601194|0.00613931|-0.00441448|0.07946795|-0.06159097|-0.07918157|-0.02380949|0.12111476|0.66887709|-0.00008144|0.00009173|0.00001347|-0.00161706|-0.00130944|-0.00095160|-0.00430910|0.00387674|0.00101309|-0.04379175|-0.03950131|-0.01332678|-0.15056819|-0.03754368|-0.02364798|0.62618269|0.00009424|-0.00040524|0.00015548|0.00029150|0.00107367|0.00011952|0.00214426|-0.00378646|-0.00095342|0.01407238|0.00472814|0.00910036|-0.09460106|-0.17270008|-0.07765330|-0.00608490|0.54357669|0.00008432|-0.00001373|0.00037653|-0.00001104|0.00094566|0.00047235|0.00280079|-0.00373849|-0.00171541|0.00391475|0.00829984|0.00536580|-0.01242435|-0.03187357|-0.12748251|-0.02720092|0.03463391|0.67692212|0.00006776|0.00026539|0.00000763|-0.00038550|-0.00043084|-0.00112949|-0.00061167|0.00062557|-0.00023407|0.00402308|0.00265999|-0.00079653|-0.00025330|-0.03715253|0.00733192|-0.10235854|0.02201710|-0.01175861|0.58547037|0.00015242|-0.00005972|-0.00014762|-0.00045375|0.00014460|-0.00199980|-0.00067338|0.00011403|-0.00038320|0.00441762|0.00076301|0.00043321|-0.00916935|-0.04287853|0.00744154|0.01420740|-0.17000402|0.04133882|0.06276290|0.58724252|-0.00000450|-0.00000340|-0.00014403|0.00004126|-0.00025738|-0.00045026|0.00003921|0.00042729|0.00014251|0.00144693|0.00073852|-0.00102335|-0.00215492|-0.02155414|0.00877404|-0.00592632|0.04919349|-0.12559227|0.00354482|0.04928064|0.65142700|0.00038863|0.00083997|0.00010706|-0.00072646|0.00044151|-0.00786257|-0.00171892|0.00325001|-0.00245070|0.01601196|0.00836213|0.00137205|-0.00039360|-0.00376643|0.00078774|-0.00708960|0.00857510|-0.00134561|-0.20482004|0.02973738|0.01624518|0.54804289|-0.00034587|0.00001547|0.00017786|0.00274258|0.00157092|0.00393957|0.00304508|-0.00232353|0.00226717|-0.02304843|-0.02868894|-0.00308312|-0.00105306|0.00471998|-0.00192176|0.03766126|-0.00956991|-0.00363251|0.02945827|-0.11092896|-0.00448051|-0.02228912|0.64416107|-0.00132716|-0.00390912|-0.00029029|-0.00515949|0.00583442|0.01312459|-0.00258116|0.00255390|0.00211544|0.00865306|0.01254577|0.00992186|-0.00038008|0.00010764|-0.00102202|-0.02051172|0.00295309|0.00418091|0.02049249|-0.00051674|-0.10017807|0.01688383|-0.04397829|0.65110989|-0.00066058|0.00263182|-0.00188292|-0.04765368|-0.03368568|-0.01215152|0.01901664|-0.01788625|0.00757072|-0.14725751|0.01678429|-0.00011539|-0.02831233|0.04128260|-0.01774927|0.00062816|0.00345095|-0.00096668|-0.02747187|-0.02905923|-0.00708897|-0.15862107|-0.07077367|-0.01292670|1.05197293|-0.00032251|-0.00869018|-0.00104344|-0.05204735|-0.00555472|-0.01049771|-0.02668566|-0.05617749|0.01411667|0.02143042|-0.25941923|0.01340597|0.01374451|0.00006971|0.00848627|0.00492094|0.00935433|0.00295832|0.00115790|0.01970123|0.00423109|-0.06748329|-0.20131403|-0.01401117|0.07989284|0.68827246|0.00206058|0.00665640|0.00122325|-0.00456368|-0.01158696|0.00406401|0.00847125|-0.00798271|0.00119559|-0.01832057|0.06955823|-0.08260708|-0.00422095|-0.01287616|-0.00713464|-0.00419407|0.00065308|0.00039496|0.00064522|0.00539966|0.00162915|-0.01189825|-0.00681399|-0.09925027|0.21920046|-0.03440955|0.31971052|-0.01607251|-0.03655505|0.00419163|-0.10989807|-0.06012759|0.01028310|-0.00327439|0.00720781|-0.00160518|-0.03958372|0.05121011|-0.04770755|0.00331794|0.00304895|0.00070904|0.00191035|0.00116573|0.00181404|-0.00019602|-0.00463222|-0.00292771|-0.02473047|0.00077207|-0.00869454|-0.66328743|0.05152936|-0.18314339|0.86676167|-0.00924187|-0.00419564|0.00545822|-0.00551553|-0.19781375|0.01577944|0.00253266|-0.04427463|0.01343052|0.04427653|-0.01968754|0.03044405|0.00192392|-0.00410645|0.00103484|-0.00257643|-0.00416284|-0.00130792|-0.00140235|-0.00607147|-0.00230481|-0.03211399|0.01107928|-0.01181286|-0.00641188|-0.13619081|0.00714652|0.01114964|0.41304662|0.01440219|0.02932842|0.00057109|-0.00512028|-0.00107255|-0.09748320|-0.00287403|0.00746448|0.00240992|-0.04035943|0.02131303|0.01988258|0.00112292|0.00662767|0.00242606|0.00172205|0.00057290|0.00081279|0.00143333|-0.00068753|0.00036250|-0.00483726|-0.00352475|-0.00231564|-0.16958695|0.02207908|-0.13644402|0.21840955|-0.05425158|0.19866806|-0.00003256|0.00007688|-0.00001327|-0.00026379|-0.00026779|-0.00015660|-0.00043544|0.00062176|0.00005102|-0.00206192|-0.00238567|-0.00164411|-0.03252273|0.00368099|0.00562611|-0.23205555|0.03265905|0.01381054|-0.00683306|0.01165801|-0.00075706|0.00012309|-0.00146225|0.00062456|-0.00073446|-0.00089767|-0.00051098|0.00027448|0.00032907|0.00017347|0.66814336|-0.00004591|0.00016253|-0.00006587|-0.00034629|-0.00062585|-0.00021557|-0.00117442|0.00195428|0.00028686|-0.00557788|-0.00504803|-0.00397333|-0.02973641|0.01095975|0.00879662|0.03954178|-0.11941359|-0.01322624|0.03833015|-0.01194986|-0.00661902|-0.00012631|-0.00678113|0.00478586|-0.00107280|-0.00267243|0.00020282|-0.00007181|0.00104585|-0.00013794|-0.05730488|0.95775845|-0.00002857|-0.00000981|-0.00008221|-0.00008583|-0.00008383|-0.00009389|-0.00067462|0.00064491|0.00054102|-0.00125502|-0.00205366|-0.00029458|-0.01494372|0.00328586|0.00322036|0.02356708|-0.00994930|-0.09584430|-0.01727435|0.00405160|0.00418969|0.00034327|0.00308399|-0.00131712|0.00042412|0.00024567|-0.00016169|-0.00036107|-0.00022188|-0.00005671|-0.04181354|0.19337703|0.23330829|0.00001238|-0.00005503|-0.00001055|0.00005851|0.00015094|0.00001437|0.00024482|0.00022969|0.00001479|0.00017847|0.00009966|-0.00044705|-0.00027351|0.00129848|0.00106143|-0.00497841|0.03550933|0.01015076|-0.00572839|-0.00157324|0.00235343|0.00034306|0.00201770|-0.00145955|0.00080216|0.00020445|0.00045585|-0.00040814|-0.00021238|-0.00015154|-0.18896290|0.14944574|0.04391376|0.75790144|0.00000898|-0.00000711|0.00002402|-0.00007247|0.00002051|-0.00004574|-0.00003817|0.00004602|0.00009792|-0.00081650|-0.00085078|0.00024110|0.00119867|-0.00164669|-0.00055049|0.00872385|-0.00217664|-0.00333063|-0.00066478|0.00134549|-0.00074145|-0.00023419|0.00033279|0.00024061|0.00031250|0.00006760|-0.00020014|0.00009812|-0.00010979|0.00010225|0.14474567|-0.58303077|-0.13722755|-0.06630331|0.93090910|-0.00000296|0.00000418|-0.00001062|0.00000788|0.00001627|-0.00001516|0.00008811|-0.00005493|-0.00018664|-0.00035911|0.00025761|0.00050998|0.00058473|-0.00014541|0.00002009|0.00346412|-0.00664896|0.00409038|0.00056489|0.00143958|-0.00077180|-0.00025390|-0.00018911|0.00054678|-0.00003326|-0.00006434|-0.00012363|0.00000842|0.00002848|0.00007145|0.04253633|-0.13681781|-0.09971006|-0.05606284|0.19553660|0.19017705|-0.11495975|-0.10984358|0.00791101|-0.00953948|-0.02290432|-0.00226904|0.00010418|-0.00161077|-0.00017351|0.00026737|0.00117888|-0.00023041|0.00014012|0.00036743|0.00010313|0.00007258|-0.00006939|0.00007282|0.00007132|-0.00008076|-0.00002511|0.00016785|0.00009581|-0.00094307|0.00185027|-0.00208567|0.00179568|-0.00515704|0.00061435|0.00451764|0.00004479|0.00003374|-0.00002446|-0.00004000|0.00000387|-0.00000241|0.11877203|-0.11183892|-0.28511225|0.01603861|0.00277862|0.00087808|-0.00215403|-0.00006138|0.00004818|0.00080508|-0.00012403|0.00092016|-0.00116632|0.00009111|0.00004417|0.00006925|0.00005503|0.00000416|0.00006961|0.00003487|-0.00005066|-0.00001871|0.00002368|0.00007125|-0.00004920|0.00164748|-0.00049208|0.00118700|-0.00196564|0.00074822|0.00054995|0.00003499|0.00000823|-0.00002175|-0.00003010|0.00000693|-0.00000104|0.12401346|0.30842565|0.00723792|0.01368990|-0.06164507|0.01025811|0.02762753|0.00077123|-0.00041856|0.00038285|0.00027757|-0.00000224|-0.00106620|0.00053801|-0.00009580|-0.00025228|-0.00002257|-0.00006685|0.00003175|-0.00008979|-0.00003493|0.00008108|0.00005745|-0.00007319|-0.00009988|0.00087606|-0.00079579|0.00247224|-0.00158741|0.00655697|-0.00053647|-0.00388965|-0.00002243|-0.00001997|0.00002168|0.00001995|-0.00000491|-0.00000065|-0.01076529|-0.01675552|0.05995590|-0.20109227|0.14022888|-0.03261941|-0.01789411|0.01786024|-0.00621053|-0.00089985|-0.00014042|0.00518869|0.00016419|-0.00069685|0.00082628|-0.00035024|-0.00043485|-0.00021724|0.00006470|0.00019128|0.00008620|-0.00004978|-0.00001200|-0.00003038|-0.00001517|-0.00003455|0.00014469|-0.00097827|0.00092767|-0.00082696|0.00263771|-0.00005315|-0.00134037|-0.00000752|-0.00006056|-0.00000604|0.00000715|0.00001248|0.00000106|0.01531983|-0.01202814|0.00304531|0.21445090|0.14292818|-0.20032799|0.03178422|-0.00170991|0.00027753|0.00055823|-0.00052316|0.00018964|0.00025143|-0.00001345|0.00004320|-0.00006278|0.00008482|0.00013175|0.00001505|-0.00004619|-0.00005020|-0.00008622|-0.00000773|0.00003595|0.00002987|-0.00000818|-0.00003655|0.00005974|-0.00007849|0.00024448|-0.00012770|-0.00057284|0.00103947|-0.00016266|-0.00001292|0.00000983|0.00001406|0.00000641|-0.00000774|-0.00000278|0.02389984|-0.02157178|0.00529999|-0.15708298|0.21229845|-0.03477799|0.03379418|-0.06748516|0.02214113|-0.02217926|0.00658272|0.00296368|0.00126496|-0.00475767|0.00034339|-0.00013915|-0.00009569|0.00040714|0.00042404|0.00036640|0.00004508|-0.00010657|-0.00011566|0.00002688|0.00000546|0.00002179|0.00005803|0.00001845|-0.00017696|0.00045972|-0.00052126|0.00019624|-0.00219773|-0.00039396|0.00100340|0.00001867|0.00005001|0.00002375|-0.00000373|-0.00000749|0.00000302|-0.00110066|0.00092208|-0.00107672|0.03427954|-0.03632912|0.06762505|-0.11980459|-0.02588781|-0.11564680|0.01283117|0.00551216|0.02546298|0.00146986|-0.00008731|-0.00024606|-0.00027578|0.00015407|0.00012724|0.00002275|0.00004633|-0.00002187|-0.00004004|-0.00005544|-0.00004963|-0.00001271|0.00000669|0.00002217|-0.00011749|-0.00000394|0.00010746|0.00001491|-0.00029939|-0.00012012|0.00208080|0.00113059|-0.00129087|-0.00000994|0.00001169|0.00000640|0.00000866|-0.00000501|0.00000136|-0.00761224|-0.00204926|-0.01357182|-0.01134059|-0.00690245|-0.02235959|0.12554231|-0.02512478|-0.07086542|-0.04854589|-0.00039831|-0.00079511|0.00008283|-0.00010819|0.00036559|-0.00074250|-0.00006178|-0.00038968|0.00048242|-0.00003839|-0.00012595|-0.00004392|0.00001009|0.00006907|-0.00001372|-0.00001718|0.00004083|-0.00000402|0.00004157|-0.00008648|0.00004036|-0.00068060|0.00093647|-0.00027133|0.00132056|0.00011503|0.00070875|-0.00001016|-0.00002062|0.00001169|0.00001205|-0.00000067|0.00000629|-0.01496929|-0.00494425|-0.03070215|0.01134566|0.00722733|0.02436200|0.02864733|0.06790600|-0.11225864|-0.04782769|-0.27278878|-0.01535174|-0.00639457|-0.02618434|-0.00085211|0.00072431|0.00052676|0.00067411|-0.00068678|0.00071958|0.00012475|0.00011321|0.00024915|0.00003180|-0.00000429|-0.00009473|0.00004230|0.00005962|0.00003842|0.00018087|-0.00005575|-0.00010606|0.00015841|0.00105887|-0.00043769|-0.00070881|-0.00036606|0.00277553|0.00002222|0.00001425|0.00002051|-0.00000889|-0.00000354|0.00001100|0.00191522|-0.00027256|0.00462164|-0.00228588|-0.00035786|-0.00359958|0.12309943|0.05432337|0.29694434|0.01310038|0.00613059|0.02500695|-0.12179741|-0.02338021|-0.11303820|-0.01048629|-0.00644377|-0.02228516|-0.00376986|0.00272439|-0.00152816|-0.00029170|-0.00114254|-0.00136946|-0.00020472|0.00028117|0.00045684|-0.00011072|-0.00027034|-0.00021253|-0.00085158|0.00038591|0.00084008|0.00076877|-0.00262368|0.00016721|-0.00990807|-0.00905324|-0.01108553|-0.00001377|-0.00016237|-0.00006461|-0.00003689|0.00002109|0.00001906|0.00116796|-0.00015941|-0.00143490|0.00112260|0.00008923|-0.00112411|-0.00333940|0.00014405|0.00505716|0.13604507|0.00075454|0.00192260|0.00036133|-0.02274954|-0.07361189|-0.04797667|0.01061793|0.00768703|0.01950528|0.00319112|-0.00124618|-0.00153911|0.00085159|0.00129805|0.00103123|0.00030402|-0.00040680|-0.00013937|-0.00010596|-0.00078963|-0.00016545|-0.00187277|0.00119645|0.00135714|0.00142456|-0.00914537|0.00090542|-0.02474799|-0.01131045|-0.03183821|0.00008875|0.00018226|-0.00001393|-0.00004461|0.00000156|-0.00000309|0.00054117|0.00039620|0.00001121|-0.00030724|-0.00002967|-0.00029393|-0.00025637|0.00108462|0.00029688|0.03231381|0.08227317|-0.01327985|-0.00662062|-0.02661997|-0.11559284|-0.05183890|-0.27237407|0.00045984|-0.00197929|-0.00249365|0.00087507|0.00098754|0.00100317|-0.00014159|-0.00015763|-0.00029463|0.00002407|0.00008288|0.00008737|0.00006266|0.00004216|-0.00003644|0.00018672|-0.00011278|-0.00043361|0.00147495|0.00045925|0.00073245|0.00160412|0.00028199|0.00983648|0.00002350|-0.00002693|-0.00001280|-0.00001559|0.00000650|0.00001299|-0.00024359|0.00101321|0.00100201|0.00013051|-0.00051751|0.00119578|0.00514936|0.00012865|-0.00351209|0.12005164|0.05777937|0.28948594|-0.00335794|0.00485720|-0.00235982|-0.00775553|0.00840314|0.02714587|-0.08739275|0.03681555|0.07505223|0.00372875|-0.02477605|-0.02760936|0.00411851|-0.00029338|-0.00337875|0.00011843|-0.00023778|-0.00042004|0.00020473|0.00006194|-0.00000676|0.00012067|-0.00031799|0.00091154|-0.00433707|0.00335751|-0.00381136|0.00149452|0.00212149|-0.00019753|0.00003663|0.00010374|0.00015647|-0.00005568|-0.00001155|-0.00000803|0.00015917|-0.00015799|-0.00013590|-0.00146180|0.00011735|0.00115430|0.00035644|-0.00011293|-0.00023246|0.00094627|-0.00070982|0.00004530|0.09285657|0.00162271|-0.00204774|0.00166407|0.00524957|-0.00501391|-0.01834523|0.03236412|-0.11195650|-0.09000431|0.00044484|-0.01968836|-0.02771541|0.00394309|0.00100994|0.00123806|-0.00011705|0.00009487|0.00016606|0.00024341|0.00007683|-0.00013354|0.00026111|-0.00043085|0.00065456|-0.00305767|0.00307835|-0.00291026|0.00102661|-0.00092097|0.00192720|-0.00000557|-0.00002587|0.00004579|-0.00006971|-0.00000418|0.00002141|0.00027534|0.00023238|-0.00005715|0.00056874|0.00008557|-0.00076281|-0.00014556|-0.00014623|-0.00009941|-0.00046335|0.00170173|0.00030249|-0.03257083|0.12012488|-0.00027157|0.00067922|0.00079018|-0.00276654|0.00420089|0.00745226|0.07270585|-0.09187074|-0.25769343|-0.00394211|-0.01560075|-0.00890524|0.00122506|0.00140767|0.00287679|-0.00035160|0.00041891|0.00039077|0.00028241|0.00010534|-0.00007713|0.00026252|-0.00021509|0.00018781|-0.00233183|0.00280243|-0.00196444|0.00108634|-0.00094144|-0.00014379|0.00001372|-0.00007536|-0.00001053|-0.00012123|-0.00007384|0.00004139|-0.00009843|-0.00000361|-0.00008647|-0.00011477|-0.00010930|0.00018684|-0.00020663|0.00020789|0.00035858|0.00078373|0.00004064|0.00211935|-0.07358972|0.11066951|0.27657463|0.00183044|-0.00007055|-0.00033439|0.00957612|0.01807029|-0.01938127|-0.06664605|-0.02642132|0.03250103|-0.00550398|-0.02888565|0.01581025|0.00043926|0.00018655|0.00022158|-0.00014088|0.00021495|-0.00001968|0.00021895|0.00025567|0.00004915|0.00098667|-0.00095670|0.00017328|-0.00764821|0.00022718|-0.00119839|-0.00084818|0.00528797|-0.00059087|-0.00000704|-0.00005956|-0.00008324|-0.00004855|-0.00001896|-0.00002565|-0.00042247|-0.00010807|-0.00008354|0.00029038|-0.00023503|-0.00019234|0.00011418|-0.00000453|0.00039181|-0.00210538|0.00108048|-0.00071119|-0.00007721|-0.00789417|0.00976271|0.07020431|-0.00158716|0.00117686|0.00060575|-0.00485439|-0.00979732|0.01207150|-0.02964235|-0.19882447|0.13931246|-0.00579688|-0.02048889|0.00960134|-0.00072342|0.00029043|0.00041476|-0.00005987|0.00025576|0.00051403|0.00022112|0.00005952|-0.00013685|0.00063237|-0.00058010|0.00023456|-0.00298881|-0.00250730|0.00068950|0.00066940|-0.00307802|0.00064662|0.00000405|-0.00006863|-0.00009978|-0.00007123|-0.00000043|-0.00000467|0.00075462|0.00044653|-0.00035895|-0.00029467|0.00038581|-0.00009553|0.00012013|-0.00035693|-0.00058249|0.00162834|-0.00119117|0.00028859|0.00329254|0.01403969|-0.01084469|0.03974485|0.22097541|0.00148205|-0.00050069|0.00110153|0.00150315|0.00065320|-0.00233648|0.03502264|0.14765926|-0.20917061|-0.00252335|-0.01401191|0.01558502|-0.00010920|0.00019560|0.00035091|-0.00001120|-0.00003053|0.00012938|0.00008772|0.00005651|-0.00005054|0.00043530|-0.00047496|0.00001245|-0.00277944|-0.00245702|0.00002151|-0.00009823|-0.00059814|0.00040289|-0.00003210|0.00001147|-0.00001600|0.00003859|0.00001066|0.00003010|-0.00047896|-0.00029884|0.00026383|0.00003381|-0.00024134|0.00002840|-0.00046571|-0.00000871|0.00038753|-0.00039246|0.00047556|0.00030480|0.00541381|0.02219207|-0.02224834|-0.03635468|-0.15226672|0.21552746|0.00026404|-0.00017943|0.00022499|0.00071070|0.00047939|-0.00015794|0.00218721|0.00372227|0.00513128|-0.02822745|0.01051870|0.04857161|-0.07458621|-0.00722217|0.02134792|0.00562908|0.00047397|-0.03046983|0.00016379|0.00091270|-0.00029437|-0.00028246|0.00043707|0.00015744|0.00315294|-0.00539902|0.00493732|-0.00189879|0.00059884|-0.00220022|0.00145550|-0.00139977|-0.00097274|-0.00061256|0.00064706|0.00047713|-0.00005194|-0.00003702|0.00000683|0.00006705|-0.00001609|-0.00011035|0.00003957|0.00000028|-0.00010756|-0.00005136|-0.00007446|0.00000340|0.00051992|-0.00147782|-0.00231943|0.00004980|-0.00061957|-0.00076194|0.09521763|0.00007180|-0.00031207|0.00001055|0.00004708|0.00068160|-0.00087363|-0.00060278|0.00178726|0.00386983|0.00673614|-0.00246465|-0.01537791|-0.00685311|-0.03435264|0.01852896|-0.00108714|-0.00634408|-0.03526513|0.00194559|0.00103473|-0.00220128|0.00037205|-0.00101882|0.00016986|0.00110497|-0.00027799|-0.00497082|-0.00146541|0.00012165|0.00136281|0.00023698|0.00086075|0.00100280|0.00037892|0.00100100|-0.00008385|-0.00009137|-0.00005015|0.00006444|0.00010195|-0.00000878|-0.00005809|0.00000738|0.00002913|-0.00001784|-0.00004099|-0.00016395|-0.00003651|0.00005436|-0.00027417|-0.00106268|0.00006883|-0.00032722|-0.00020629|0.00260185|0.04409531|-0.00016424|0.00017856|-0.00008207|-0.00024773|-0.00037751|0.00062020|0.00025653|0.00117752|0.00132327|0.00769939|-0.00172639|0.00026775|0.03066807|-0.03935189|-0.45095646|0.00267114|0.00567639|-0.01762430|0.00118184|0.00120713|0.00184559|0.00016761|-0.00038396|-0.00013530|-0.00100602|0.00185591|0.00145107|0.00139488|-0.00122961|-0.00054897|0.00020882|-0.00055094|0.00020776|-0.00037947|-0.00010205|0.00045177|0.00004448|0.00005199|-0.00003636|-0.00007462|-0.00003043|0.00005056|-0.00001012|-0.00001063|-0.00000277|0.00009517|0.00015046|-0.00000352|0.00155239|0.00082525|-0.00008713|0.00015549|0.00013656|-0.00024236|-0.04139170|0.03459192|0.46201696|-0.00002262|0.00001341|-0.00002951|0.00000211|0.00000738|0.00003324|-0.00004160|-0.00047900|-0.00038367|0.00194414|0.00015713|-0.00077018|0.00293550|-0.00712384|-0.02910151|-0.07138447|0.00456197|0.06029853|0.00265489|-0.00019630|-0.00676874|0.00049858|-0.00062556|-0.00071384|-0.00042148|0.00028372|-0.00027237|0.00009703|-0.00002660|0.00004307|-0.00620232|0.00714254|0.03586062|-0.00323789|-0.00085728|-0.00032089|0.00000357|0.00000340|0.00000399|-0.00000433|0.00000053|0.00001149|-0.00000624|0.00000050|0.00001327|0.00001387|0.00000163|0.00000157|-0.00014795|0.00011164|0.00026338|-0.00001926|0.00006246|0.00005676|-0.00386793|-0.00304270|-0.00252007|0.07670558|-0.00002628|0.00001470|-0.00003350|0.00003392|0.00005080|0.00014165|0.00010698|-0.00016943|-0.00009925|0.00166781|0.00156278|0.00129871|0.00377614|-0.00736139|-0.03448278|0.00087819|-0.05885285|-0.01229527|-0.00611363|0.00160729|0.03642878|-0.00085103|0.00180529|-0.00034943|0.00001963|-0.00042550|0.00012119|-0.00006464|0.00019521|-0.00015161|0.00409470|-0.00161378|-0.01233594|0.00111500|0.00042441|0.00013425|-0.00000661|-0.00000707|0.00000273|-0.00001288|0.00000471|0.00001583|0.00000365|0.00000948|0.00000564|0.00000703|-0.00000636|-0.00000265|0.00002986|0.00012518|0.00019419|-0.00008247|-0.00002054|0.00003092|-0.00455588|-0.00309755|-0.00266280|-0.00180430|0.07121658|-0.00003188|0.00002761|-0.00006638|0.00003638|-0.00003866|-0.00002719|-0.00030791|0.00002993|0.00036119|0.00127078|0.00158156|0.00188538|0.00122786|-0.00732895|-0.01682582|0.04595250|-0.01728650|-0.32523648|0.00372078|0.00014762|-0.01664731|0.00024286|-0.00094084|0.00031970|-0.00062022|0.00008812|-0.00064794|-0.00012482|0.00005847|0.00002105|0.00338898|-0.00158284|-0.00047865|0.00021799|0.00107808|0.00083278|0.00000099|0.00000046|0.00000999|-0.00000752|0.00000413|0.00002025|-0.00000319|0.00000481|0.00002764|0.00000609|-0.00001883|0.00000576|0.00020920|0.00020774|0.00015817|-0.00004193|-0.00003795|-0.00001602|-0.00259441|-0.00177355|0.00021472|-0.05267394|0.02176452|0.35537447|-0.00000244|-0.00003744|0.00003741|-0.00005109|0.00010731|0.00010615|0.00006609|-0.00006346|0.00017240|-0.00049273|-0.00040901|0.00004642|-0.00044604|-0.00006787|0.00084112|0.00141257|-0.00066524|-0.00848923|-0.07266896|0.00222833|0.05340033|-0.00654157|0.00418717|0.03711955|0.00143765|0.00092355|0.00096758|-0.00021173|-0.00045430|-0.00081755|0.00060939|-0.00041503|-0.00079211|0.00012212|0.00001380|0.00009277|-0.00001255|-0.00001174|-0.00000360|0.00001627|-0.00000104|-0.00000430|-0.00000258|0.00001534|-0.00002523|-0.00003317|-0.00003090|-0.00001255|-0.00000630|-0.00005488|-0.00005371|-0.00001410|-0.00003364|-0.00002990|0.00023337|-0.00055637|0.00022697|0.00041923|0.00181590|-0.00047230|0.07589165|0.00000246|0.00007264|0.00001908|-0.00001511|-0.00016974|-0.00007243|-0.00000808|0.00002552|-0.00001426|0.00002997|-0.00012804|-0.00033886|0.00087747|0.00374410|0.00020887|-0.00615129|0.00103642|0.03653386|0.00115702|-0.06234287|-0.02250775|0.00290621|-0.00142070|-0.01098222|-0.00036533|-0.00061663|0.00049043|0.00035369|0.00029406|0.00024458|-0.00148222|0.00182608|-0.00012124|0.00007139|-0.00018940|-0.00043478|0.00002949|0.00001720|-0.00002027|-0.00000703|-0.00000790|0.00000013|-0.00000233|-0.00001140|0.00000124|0.00001566|0.00004989|0.00000968|-0.00001119|-0.00000446|-0.00000136|0.00000438|0.00002688|-0.00000381|-0.00037646|-0.00068770|-0.00091793|0.00128801|-0.00636180|0.00321921|-0.00744788|0.06508250|-0.00000879|0.00004979|-0.00000732|0.00002243|-0.00009723|-0.00003425|-0.00002567|-0.00003320|-0.00010383|0.00011725|0.00052005|0.00015687|0.00033473|-0.00106708|0.00213040|0.00197422|-0.00251417|-0.01905223|0.05412050|-0.02108433|-0.32166598|-0.00000189|0.00009861|-0.00137371|0.00010732|-0.00082021|-0.00070195|0.00052144|0.00058117|0.00036656|0.00106374|-0.00067343|0.00076511|-0.00064199|0.00034762|0.00062977|0.00002192|0.00001535|-0.00001302|-0.00000315|-0.00000615|0.00000548|-0.00000272|-0.00000548|0.00001491|0.00004610|0.00005358|0.00001648|0.00000357|0.00005742|0.00006426|-0.00000882|0.00001913|0.00001966|0.00064201|0.00100749|0.00096043|-0.00100727|0.00358858|-0.00008098|-0.05988699|0.02158780|0.34897951|0.00004401|-0.00010583|-0.00007218|0.00000666|0.00028442|-0.00067363|-0.00003932|-0.00006114|-0.00003958|0.00022954|-0.00004356|0.00011522|0.00087753|0.00252502|-0.00035363|0.00411143|0.00443677|0.00390301|-0.16023952|-0.11882220|-0.06515189|-0.02192118|-0.02789590|-0.01274494|-0.00445446|0.00721718|0.00141402|-0.00223537|-0.00254912|-0.00006362|-0.00009869|0.00027094|0.00056148|0.00031775|-0.00010851|-0.00008068|-0.00006543|-0.00004032|0.00005919|0.00000058|0.00002645|-0.00000501|0.00001097|0.00002160|0.00002061|-0.00012621|-0.00032217|0.00000331|-0.00001492|-0.00005660|-0.00006698|0.00002599|-0.00007914|0.00001335|-0.00005785|-0.00011336|-0.00023426|0.00015343|-0.00059378|0.00039111|0.00562403|0.00623251|0.00192391|0.17513867|-0.00001952|0.00005766|-0.00003319|0.00021705|-0.00011819|0.00019300|0.00003685|0.00044947|0.00006591|0.00110346|0.00108526|-0.00069931|-0.00033730|-0.01135239|0.00383831|-0.02056900|-0.01713834|-0.01736470|-0.11871242|-0.20014506|-0.07420425|0.00837450|0.01044597|0.00402331|0.00288468|-0.00203319|0.00009201|0.00006051|0.00112203|-0.00015012|-0.00186178|0.00049627|-0.00037701|0.00061153|0.00029595|0.00009192|0.00000228|-0.00001155|0.00000056|-0.00003240|0.00001442|0.00001665|0.00001102|-0.00001036|-0.00000014|-0.00002580|0.00008842|-0.00002050|0.00002621|0.00001563|0.00004196|-0.00000280|-0.00002238|0.00001025|0.00003557|0.00096908|0.00051903|-0.00014343|0.00139756|0.00054404|-0.00036597|-0.00085687|-0.00142269|0.12911977|0.21383175|0.00002212|0.00001682|0.00000447|0.00011773|0.00004624|-0.00012307|0.00001966|-0.00009276|-0.00002276|-0.00051596|-0.00029012|-0.00002739|0.00023520|0.00461044|-0.00006974|0.01141352|0.01076811|0.00774743|-0.06698630|-0.07692023|-0.10372256|0.00501446|0.00486441|0.00206291|0.00140632|-0.00013238|0.00060823|0.00031218|0.00034666|0.00030408|-0.00013266|-0.00076313|0.00020785|0.00025547|0.00011344|-0.00000811|-0.00000205|-0.00000981|-0.00000560|0.00000470|0.00000034|-0.00000377|-0.00000110|0.00000503|-0.00000310|0.00002118|-0.00002511|0.00000646|-0.00001082|0.00001538|-0.00000331|-0.00000896|-0.00000494|0.00001920|0.00005936|0.00060559|0.00032836|0.00045100|-0.00108321|0.00058354|-0.02267031|-0.02661884|-0.01317581|0.07115940|0.08392951|0.10433595|0.00005214|-0.00003946|0.00000491|0.00018847|0.00035930|0.00007495|0.00086706|-0.00087025|-0.00006916|-0.00411036|-0.00359201|-0.00146426|0.00033736|0.00024202|0.00014818|-0.00839198|-0.00121926|0.00203680|-0.00547192|0.02846025|-0.02347430|-0.08068164|0.05742572|-0.04818641|0.00968268|-0.01758305|0.01907598|0.00084470|0.00096021|-0.00088880|0.00062838|0.00234747|-0.00094388|-0.00076464|-0.00000482|0.00014983|-0.00000902|-0.00001490|-0.00000582|-0.00002553|0.00000271|-0.00000085|0.00001274|0.00000415|-0.00001278|-0.00004135|-0.00005418|-0.00000971|-0.00019338|-0.00023982|-0.00011464|-0.00021396|-0.00020666|-0.00007682|0.00012954|-0.00004902|0.00002732|0.00005733|-0.00036598|-0.00001317|0.00211361|-0.00030231|0.00052034|0.00056210|-0.00084790|-0.00034578|0.08318010|0.00008227|0.00022830|-0.00001749|0.00010216|-0.00042916|-0.00078483|0.00108993|-0.00059593|0.00044444|-0.00598019|-0.00242721|-0.00180209|-0.00012547|0.00057989|0.00024864|0.00165021|0.00109140|-0.00096010|0.00151184|-0.00515332|0.00422909|0.05322025|-0.22239549|0.13483811|0.01177952|-0.02469299|0.02132810|0.00123056|0.00352537|-0.00088756|-0.00022538|-0.00044149|0.00030432|0.00018109|-0.00001695|-0.00003411|0.00005802|-0.00000066|-0.00005375|-0.00004712|0.00000785|0.00002125|0.00001184|-0.00001284|-0.00001304|-0.00011740|-0.00009087|0.00000432|-0.00021122|-0.00022593|-0.00011576|-0.00033093|-0.00026441|-0.00014022|0.00006949|-0.00000577|-0.00001933|-0.00003668|0.00001780|0.00008694|-0.00007162|0.00021967|-0.00055191|0.00043414|0.00022541|-0.00018667|-0.06034297|0.23883361|0.00000189|0.00009053|-0.00002122|0.00037123|-0.00006787|-0.00004361|-0.00009553|-0.00042889|0.00028762|-0.00101800|-0.00097202|0.00055205|-0.00004326|0.00028351|-0.00001898|0.00186726|-0.00023456|0.00018309|0.00204873|-0.00803408|0.00532880|-0.04619018|0.13948472|-0.17251779|0.00080573|-0.00791947|0.00419260|0.00081971|-0.00007547|0.00003891|0.00003805|-0.00031442|0.00043797|0.00007501|-0.00002162|-0.00005508|0.00003850|0.00000499|-0.00002411|0.00001874|-0.00000204|0.00001876|-0.00001180|-0.00000093|0.00001175|-0.00001197|0.00003290|-0.00000526|0.00004904|0.00001636|0.00002357|-0.00006533|-0.00009599|-0.00005137|0.00000289|0.00005926|-0.00003262|0.00007423|-0.00032696|0.00037001|-0.00056287|-0.00029257|0.00095902|-0.00047427|0.00027543|-0.00014205|0.05078922|-0.14851754|0.18107368|-0.00019933|-0.00098681|-0.00033576|-0.00080185|0.00137831|0.00233399|-0.00048914|-0.00009668|0.00042885|-0.00018043|0.00070541|0.00055465|-0.00004125|0.00037157|-0.00004759|0.00092450|-0.00113169|0.00072192|-0.00624140|0.01204745|0.03800953|-0.05833294|0.01012664|0.02948051|0.00218336|-0.00893557|-0.02664173|-0.00129687|-0.00183859|-0.00016470|-0.00003412|-0.00010156|-0.00048850|0.00007769|-0.00004355|-0.00010052|-0.00025793|-0.00003425|0.00031085|0.00001394|0.00003574|-0.00005083|0.00004112|-0.00003056|0.00011142|0.00010060|0.00006133|-0.00006381|0.00012549|0.00008170|0.00003513|0.00000149|-0.00009945|-0.00000596|-0.00011619|-0.00016696|-0.00008548|0.00010312|0.00051972|-0.00074215|-0.00740730|0.00295592|0.00052629|0.00206683|-0.00083785|-0.00000730|0.00127067|-0.00396611|-0.00852910|0.06845554|-0.00026070|-0.00084359|-0.00035733|-0.00093729|0.00085197|0.00218708|-0.00058344|-0.00013369|0.00069855|-0.00070688|0.00046513|0.00195267|-0.00003797|0.00015196|-0.00010931|-0.00051645|-0.00013474|-0.00140257|0.00102188|-0.00249824|-0.00894625|0.01188873|-0.08986182|-0.08500651|0.00337642|-0.01075649|-0.03239860|-0.00046526|-0.00089311|0.00009832|0.00018969|0.00011833|0.00031443|-0.00011284|-0.00000986|0.00004084|-0.00020624|-0.00000074|0.00025808|0.00002756|0.00003481|-0.00001257|0.00002447|-0.00001199|0.00008282|0.00013642|0.00010678|-0.00006723|0.00015341|0.00013948|0.00006809|-0.00008925|-0.00014266|-0.00005266|0.00000178|0.00015259|0.00006871|0.00021367|-0.00031381|0.00047003|0.00158897|0.00045339|0.00012871|-0.00050383|0.00088599|0.00073923|-0.00418258|0.01202238|0.02705099|-0.00999104|0.09017269|-0.00004201|-0.00032377|-0.00016081|-0.00032297|0.00012843|0.00053110|-0.00025158|-0.00025758|0.00012506|-0.00016766|0.00065283|-0.00046154|0.00017166|-0.00017813|0.00023849|0.00015693|0.00024476|0.00017503|0.00086257|-0.00066460|-0.00358948|0.03264182|-0.08368890|-0.30541782|-0.00145471|-0.00202865|-0.00442247|-0.00023315|-0.00072865|0.00099809|-0.00001516|-0.00016769|0.00030387|0.00002371|-0.00001522|0.00001269|-0.00007902|0.00001360|0.00008783|-0.00001959|0.00001794|-0.00001009|0.00003497|-0.00000194|0.00003643|-0.00000120|-0.00000531|-0.00001307|0.00006405|0.00004593|0.00004559|-0.00000826|-0.00003413|-0.00000921|-0.00002300|0.00014726|0.00002004|0.00003401|-0.00046331|0.00039112|0.00093664|-0.00007850|0.00151385|0.00046519|0.00053111|0.00092561|0.00263789|-0.00739010|-0.02052311|-0.03539069|0.09424589|0.32928863|-0.00001668|0.00004639|-0.00004324|-0.00001344|-0.00018757|-0.00002969|-0.00022866|0.00089992|0.00013940|-0.00163855|-0.00122390|-0.00154857|-0.00531122|0.00343279|0.00373942|-0.01568917|-0.02628605|-0.00727421|0.00084097|-0.00165688|-0.00032266|0.00011941|0.00040395|0.00013470|0.00032084|-0.00149400|0.00035076|-0.00032259|0.00053932|-0.00018608|-0.20986414|-0.14706715|-0.02737920|0.01242767|0.01097641|0.00229573|-0.00000537|-0.00001486|0.00000588|-0.00003433|0.00001462|0.00001981|0.00001457|-0.00000753|0.00000167|-0.00008988|0.00005541|-0.00002156|0.00002227|-0.00003221|-0.00004467|-0.00003967|-0.00006133|0.00001780|0.00004057|0.00017624|-0.00019627|0.00011134|0.00027615|0.00096588|-0.00005176|0.00024509|-0.00032973|0.00003539|0.00137589|0.00014131|0.00002708|0.00002465|-0.00000493|0.00004001|-0.00002059|-0.00002783|0.21777205|-0.00000036|-0.00000213|-0.00000262|0.00007875|0.00001089|0.00004934|0.00010976|-0.00016667|-0.00007348|0.00071735|0.00069552|0.00026957|0.00244173|-0.00021690|-0.00068281|0.00762160|0.00808708|0.00163196|0.00023221|0.00050902|0.00020195|-0.00009260|0.00037782|-0.00011319|-0.00001722|0.00008723|-0.00002425|-0.00000038|0.00003968|-0.00000483|-0.14515701|-0.22088836|-0.03437016|-0.02632582|-0.02173318|-0.00560981|0.00000018|-0.00000076|0.00000188|-0.00000273|0.00000315|-0.00000124|0.00000076|-0.00000065|0.00000007|0.00001879|-0.00000858|0.00000112|-0.00000521|0.00000392|0.00003174|0.00001822|0.00001236|-0.00000613|0.00006740|-0.00025833|0.00016598|-0.00058064|0.00009752|-0.00019167|-0.00016091|-0.00000813|0.00008450|0.00066544|0.00007443|0.00006274|-0.00008529|0.00002577|0.00001432|-0.00000675|0.00000327|0.00000224|0.15706990|0.23646628|0.00000450|0.00000233|0.00001013|0.00000618|-0.00001194|0.00001341|0.00001136|-0.00005943|0.00005502|0.00017678|-0.00010002|0.00030886|0.00041778|-0.00053970|0.00047556|0.00289913|0.00383621|0.00535081|-0.00003604|-0.00045897|0.00045816|0.00007537|0.00003540|-0.00017296|0.00002109|-0.00007876|0.00000927|0.00006070|0.00003134|-0.00000785|-0.02553434|-0.03365083|-0.05648621|-0.00719736|-0.00814392|0.00668683|0.00000437|0.00000352|-0.00000308|0.00000044|-0.00000027|-0.00000259|-0.00000136|-0.00000241|-0.00000405|0.00000654|0.00000342|-0.00000082|-0.00000228|-0.00000669|-0.00000454|0.00000235|0.00000656|-0.00000960|0.00037741|0.00006391|0.00014934|-0.00141381|0.00032002|-0.00022550|-0.00010349|-0.00002589|-0.00026522|-0.00000942|-0.00001012|0.00020547|-0.00001890|-0.00000109|-0.00000092|0.00008261|-0.00002754|-0.00003418|0.02882171|0.04079664|0.03952157|0.00000008|-0.00000150|-0.00001810|0.00008137|0.00001877|0.00002452|0.00007158|0.00013874|0.00002129|-0.00005308|0.00047467|-0.00022026|-0.00009872|0.00035623|0.00028461|0.00176473|0.00036698|0.00082750|-0.00029525|-0.00007235|0.00023733|0.00004420|0.00010076|-0.00015945|0.00010803|-0.00032371|0.00022651|-0.00026900|0.00012372|-0.00012454|-0.00580232|-0.00100439|0.00045444|-0.36603763|0.05809818|0.03418556|-0.00001287|-0.00001581|0.00000976|-0.00001330|0.00001099|0.00000395|0.00000776|-0.00000051|-0.00000334|-0.00003404|-0.00000912|-0.00001452|0.00000394|-0.00001401|0.00000338|0.00000104|-0.00002198|0.00000263|0.00012767|-0.00023709|0.00015942|-0.00043105|0.00022292|0.00009932|-0.00000599|0.00000858|-0.00005886|0.00001146|0.00005753|0.00000419|-0.00006872|0.00002797|0.00000375|0.00000576|-0.00001254|0.00001008|0.00150328|0.00061950|-0.00054330|0.38401799|-0.00000498|0.00001481|-0.00000189|0.00001696|-0.00002353|0.00001643|0.00000086|-0.00009869|-0.00001256|0.00022964|0.00061523|0.00010155|-0.00130709|0.00078755|0.00011386|-0.00190661|-0.00411501|-0.00459283|0.00069687|0.00026879|-0.00037357|-0.00006434|-0.00030169|0.00029244|-0.00030915|-0.00015405|-0.00008314|0.00006386|0.00012530|0.00000251|0.03726732|-0.00290914|-0.00445662|0.05190294|-0.07910540|-0.01127244|0.00000845|0.00000589|-0.00000360|-0.00000292|-0.00000097|0.00000191|-0.00000100|-0.00000281|0.00000302|0.00000993|0.00000957|0.00000308|0.00001563|0.00001662|0.00004171|0.00001553|0.00001752|-0.00001286|0.00017633|-0.00033993|0.00022757|0.00126915|-0.00044468|-0.00021687|-0.00002540|-0.00005095|0.00013651|-0.00001449|-0.00002238|-0.00002817|0.00015273|-0.00003174|0.00000146|-0.00002780|0.00003959|-0.00000186|0.00006112|0.00070028|0.00261695|-0.06456985|0.07506593|0.00000244|0.00000872|0.00000958|0.00000241|-0.00000998|0.00002015|0.00005774|-0.00000583|-0.00003108|-0.00004599|0.00027811|-0.00004520|0.00008432|-0.00000270|0.00013112|-0.00020567|-0.00490664|0.01452294|0.00267837|-0.00035907|-0.00067045|-0.00012109|-0.00066938|0.00035634|-0.00014273|-0.00026591|0.00011040|0.00004472|0.00011358|-0.00004220|0.00995620|-0.00115803|0.00469678|0.03248825|-0.01236586|-0.04944245|0.00000566|0.00000380|-0.00000333|-0.00000272|-0.00000092|-0.00000139|-0.00000076|-0.00000408|-0.00000413|0.00000137|0.00000861|-0.00000120|-0.00000839|-0.00001251|-0.00000622|0.00000819|0.00001254|-0.00000315|0.00020336|-0.00020961|0.00007170|-0.00269083|0.00107150|-0.00003393|0.00006401|0.00010935|-0.00009399|-0.00005521|-0.00003472|-0.00005198|0.00022783|-0.00005340|-0.00007345|0.00006554|-0.00003742|-0.00005530|-0.00058602|0.00256147|-0.00926018|-0.03774755|0.01488644|0.03546251|0.00000349|-0.00001226|0.00001558|-0.00006307|0.00000746|-0.00001978|-0.00000969|-0.00010124|-0.00004421|0.00019028|-0.00013327|0.00030464|-0.00263684|0.00186071|-0.00033388|-0.00011832|-0.00015591|-0.00054897|0.00003278|-0.00023676|-0.00024315|-0.00000281|-0.00005296|0.00006492|-0.00010091|0.00036329|-0.00004560|0.00017915|-0.00013887|0.00005596|0.01462662|0.00849930|0.00190383|-0.20131671|-0.15568156|-0.02722672|0.00000504|0.00000921|-0.00000409|0.00001177|-0.00000640|-0.00000532|-0.00000621|0.00000158|0.00000237|0.00002626|-0.00000122|0.00001080|-0.00001179|0.00000639|-0.00003036|-0.00000368|0.00001068|0.00001235|-0.00023564|0.00040217|-0.00019954|0.00008742|-0.00009013|-0.00009727|0.00000233|-0.00000863|0.00003012|0.00003660|-0.00016067|0.00004346|0.00001854|-0.00001885|0.00000324|-0.00001137|0.00000389|-0.00000267|0.00003001|0.00277334|0.00189198|-0.01462691|-0.02365368|-0.00428344|0.20389364|0.00000110|0.00000822|-0.00001599|0.00009105|0.00001210|0.00003597|0.00017658|0.00014070|0.00001313|0.00010723|0.00147527|-0.00015412|-0.00016643|0.00038511|0.00039937|-0.00207345|-0.00011078|0.00215092|0.00026533|-0.00007149|-0.00010834|-0.00002431|-0.00003728|0.00003735|-0.00020550|-0.00069135|0.00022525|-0.00023815|0.00031769|-0.00015924|-0.02461461|-0.01989307|-0.00503968|-0.14843704|-0.24556178|-0.03621027|-0.00000891|-0.00001129|0.00000684|-0.00001394|0.00000763|0.00000406|0.00000774|-0.00000217|-0.00000128|-0.00002333|0.00000259|-0.00001028|0.00000602|-0.00000589|0.00000445|-0.00001491|-0.00001630|0.00001532|0.00061499|-0.00074929|0.00053050|-0.00020081|0.00014544|0.00010339|-0.00000768|0.00000823|-0.00000041|0.00007571|0.00025542|0.00003143|0.00004591|0.00000731|-0.00001006|0.00001145|0.00000239|-0.00000166|0.00245423|-0.00391051|-0.00459874|0.00565734|0.00993390|0.00104195|0.16651439|0.25835921|0.00000206|-0.00000135|0.00000758|0.00001064|-0.00001768|-0.00000509|-0.00005933|0.00002417|0.00019939|0.00023439|-0.00000981|-0.00031542|-0.00048503|0.00057650|-0.00013173|-0.00042076|0.00184741|-0.00835499|-0.00088474|0.00016623|0.00034458|0.00002997|0.00029540|-0.00010711|0.00000356|-0.00000999|-0.00005604|-0.00001467|0.00003356|-0.00001940|-0.00692368|-0.00748556|0.00662009|-0.02458359|-0.03496433|-0.05380385|0.00000460|0.00000292|0.00000061|-0.00000081|0.00000208|-0.00000317|-0.00000122|-0.00000636|-0.00000646|-0.00001080|0.00000598|-0.00000791|0.00001347|-0.00000197|-0.00003959|0.00003269|0.00000878|-0.00003100|-0.00073947|0.00065253|-0.00022764|0.00152148|-0.00083178|-0.00028957|-0.00008722|0.00000646|-0.00001403|-0.00000448|0.00014373|0.00001968|-0.00006794|0.00002380|0.00003176|-0.00000717|0.00001353|0.00000365|0.00136058|-0.00479533|0.01323326|0.00233171|0.00261096|0.00443810|0.02874576|0.04171012|0.03851430| 165.12660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 63.1896 96.6353 146.4224 165.7533 175.5385 237.7706 270.3623 318.3853 333.1215 388.0550 447.8746 465.3938 500.3624 552.6917 587.9717 650.8503 708.6641 780.3645 791.8498 884.8785 902.7739 925.7206 981.0441 1015.5518 1028.9419 1069.7234 1080.5054 1084.6891 1099.6609 1125.5202 1147.5753 1156.9450 1206.9706 1220.9251 1232.6118 1256.3315 1278.8785 1314.2184 1341.5897 1358.7115 1380.7994 1429.3653 1435.0756 1451.3203 1458.8658 1486.3579 1498.6136 1513.3472 1523.9986 1545.1861 1562.3565 1587.3068 1616.5810 1635.3591 1639.4352 1640.6866 1656.0332 1679.2049 1875.3443 1921.9501 3175.3322 3192.8893 3201.8786 3209.0096 3216.3259 3236.0348 3247.1717 3265.7473 3280.7863 3286.8708 3293.0326 3326.2693 3348.4283 3426.7046 3627.6117 3.2295 2.5621 3.2142 2.7943 2.8098 2.1542 1.0570 3.6235 2.4833 3.0609 3.2416 2.2315 2.6163 3.0292 2.6020 3.5150 1.8016 3.6580 3.2313 3.6808 3.1529 1.9151 2.4950 2.2043 1.5179 2.1779 1.5061 1.6680 1.5220 1.4248 1.5153 1.6254 1.8572 3.7048 1.7627 1.8656 1.8688 1.5367 1.2120 2.9636 1.5119 2.3123 1.2466 1.3985 1.4996 1.3967 1.4553 1.5285 1.5386 1.9601 1.3467 1.2592 1.0872 1.0537 1.1026 1.0515 1.1780 1.1354 4.4674 10.2484 1.0740 1.0691 1.0376 1.0715 1.0830 1.0883 1.0984 1.1015 1.0954 1.1013 1.0956 1.0776 1.0762 1.1162 1.0748 0.0076 0.0141 0.0406 0.0452 0.0510 0.0718 0.0455 0.2164 0.1624 0.2716 0.3831 0.2848 0.3859 0.5452 0.5300 0.8773 0.5331 1.3125 1.1937 1.6981 1.5140 0.9669 1.4148 1.3395 0.9469 1.4683 1.0360 1.1562 1.0844 1.0634 1.1758 1.2819 1.5941 3.2538 1.5779 1.7349 1.8008 1.5638 1.2853 3.2235 1.6983 2.7834 1.5127 1.7355 1.8804 1.8180 1.9257 2.0624 2.1054 2.7573 1.9368 1.8693 1.6740 1.6603 1.7460 1.6677 1.9034 1.8863 9.2569 22.3044 6.3804 6.4216 6.2675 6.5013 6.6011 6.7145 6.8239 6.9218 6.9464 7.0099 6.9998 7.0246 7.1095 7.7221 8.3334 0.3728 0.7043 0.8487 2.8318 0.2405 4.4320 0.7264 8.2764 9.7441 1.4134 3.9592 1.5426 2.1030 2.9581 5.1305 2.5899 16.1325 16.9245 7.4433 6.4734 6.8837 9.4412 13.0353 0.4627 2.2302 45.4815 23.8230 7.4274 39.2300 7.7245 18.4798 13.6854 19.9758 6.4623 5.4197 5.7503 14.1315 0.0474 4.0557 8.8178 4.5874 67.4109 10.1934 5.2915 25.9177 11.4060 3.3405 27.0353 5.3198 15.6109 10.7611 1.9814 6.0895 2.9242 3.2841 2.1761 0.1799 7.5866 5.6801 218.0947 49.2635 26.7542 31.2015 12.5829 24.5076 36.4736 53.5148 67.8361 32.6994 48.9625 18.6117 19.2333 17.8854 15.8701 9.2267 0.3300 5.5236 1.4352 1.0571 1.1956 2.1773 0.1472 0.9415 0.4999 5.6547 2.9769 3.3999 0.5171 1.6196 2.5033 7.2674 10.4135 3.6635 6.5650 7.2401 8.3682 2.0339 4.9890 5.7219 2.3089 0.4999 3.0812 6.6540 2.0730 6.2448 1.1010 5.8983 3.3014 5.3470 3.3647 3.2685 3.7631 4.0906 4.2787 5.1427 11.1874 1.0697 12.5683 13.4139 5.1456 1.2182 10.3763 2.9491 2.1720 1.5807 2.7167 13.7141 13.5458 18.1463 10.0377 17.2606 4.2955 5.2000 33.5004 39.9179 54.1729 106.5381 99.7114 51.4025 59.3813 148.6641 108.6923 58.8920 79.0443 74.8832 87.3411 48.1133 169.2806 61.7827 48.9996 0.7317 0.7453 0.6192 0.6355 0.7320 0.6934 0.7494 0.7329 0.4649 0.1696 0.6269 0.7234 0.4714 0.7017 0.6525 0.1615 0.4710 0.3807 0.5069 0.1699 0.2391 0.3972 0.2174 0.7430 0.6612 0.3767 0.6910 0.5158 0.6343 0.7320 0.7500 0.6489 0.1894 0.3657 0.7481 0.3539 0.7391 0.7320 0.7064 0.7431 0.7499 0.3893 0.4878 0.3619 0.4727 0.5803 0.4185 0.7245 0.7244 0.0928 0.3622 0.5962 0.7444 0.7199 0.7441 0.7240 0.7319 0.6650 0.2051 0.2833 0.3188 0.1654 0.0353 0.2191 0.5136 0.3214 0.2504 0.6242 0.2895 0.7305 0.4400 0.7009 0.1454 0.6813 0.2212 0.8451 0.8541 0.7649 0.7771 0.8453 0.8189 0.8568 0.8459 0.6347 0.2899 0.7707 0.8395 0.6407 0.8247 0.7897 0.2781 0.6404 0.5515 0.6728 0.2905 0.3859 0.5686 0.3572 0.8526 0.7960 0.5472 0.8173 0.6805 0.7762 0.8452 0.8571 0.7871 0.3184 0.5355 0.8559 0.5228 0.8500 0.8452 0.8279 0.8526 0.8571 0.5604 0.6557 0.5314 0.6420 0.7344 0.5900 0.8403 0.8402 0.1698 0.5318 0.7471 0.8535 0.8372 0.8533 0.8399 0.8452 0.7988 0.3403 0.4415 0.4835 0.2839 0.0682 0.3594 0.6787 0.4864 0.4005 0.7686 0.4490 0.8442 0.6111 0.8242 0.2539 0.8105 0.3623 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 7 7 6 6 6 6 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 832.90688 3076.35973 3681.87241 0.99988 -0.01336 0.00793 0.01324 0.99979 0.01574 -0.00814 -0.01563 0.99984 1 0.10399 0.02815 0.02352 2.16680 0.58665 0.49017 90.92 139.04 210.67 238.48 252.56 342.10 388.99 458.09 479.29 558.32 644.39 669.60 719.91 795.20 845.96 936.43 1019.61 1122.77 1139.30 1273.14 1298.89 1331.91 1411.50 1461.15 1480.42 1539.09 1554.61 1560.63 1582.17 1619.37 1651.10 1664.59 1736.56 1756.64 1773.45 1807.58 1840.02 1890.87 1930.25 1954.88 1986.66 2056.54 2064.75 2088.13 2098.98 2138.54 2156.17 2177.37 2192.69 2223.18 2247.88 2283.78 2325.90 2352.92 2358.78 2360.58 2382.66 2416.00 2698.20 2765.26 4568.59 4593.86 4606.79 4617.05 4627.58 4655.93 4671.96 4698.68 4720.32 4729.07 4737.94 4785.76 4817.64 4930.26 5219.32 0.255761 0.266192 0.267136 0.219554 -512.571359 -512.560928 -512.559984 -512.607567 1.595942D-04 MUNgauss RevisionA2.1 retrievium 21-Dec-2022 GDB_13 Smiles: CC1CN2NC(CCC2=N1)C=C RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 22.033291 41.795819 11.694689 22.083452 9 6 7 6 3 |36.858105| |12.478839|36.858105| |7.424884|12.329767|36.858105| |5.838008|8.203023|13.114639|53.358707| |4.111863|5.306188|7.885778|18.403675|53.358707| |3.448710|4.137173|5.170578|11.043847|17.817442|36.858105| |3.371345|4.096715|4.550441|9.134081|10.547163|12.385044|36.858105| |4.220657|5.192502|5.169883|10.478751|8.936099|7.528556|12.417492|36.858105| |5.959611|8.666003|8.385576|18.549650|10.766790|6.721954|7.560142|12.683207|36.858105| |7.769507|12.984560|7.992345|11.491204|7.502331|4.674441|5.175485|7.743293|15.178645|53.358707| |2.748855|3.202761|3.922288|7.030180|10.612847|12.629498|7.568321|4.918670|4.455503|4.719431|36.858105| |2.563896|2.974063|3.726776|6.134297|9.138340|7.554980|5.181402|3.847018|3.759508|4.178725|14.451292|36.858105| |17.534024|8.794590|6.632854|6.684839|5.040868|3.079420|2.933732|3.479456|4.661248|7.626958|2.537444|2.426423|0.500000| |17.575695|8.837319|5.448026|6.367521|4.742141|3.049938|3.100755|3.938885|5.193283|9.674236|2.473943|2.296470|0.300490|0.500000| |17.548765|8.805021|6.858392|8.393804|5.833113|3.699362|3.545679|4.467168|6.085243|9.499011|2.898429|2.664799|0.300521|0.301083|0.500000| |8.913788|17.572772|8.722945|8.155348|6.067444|3.540054|3.564870|4.318657|6.370370|12.408352|2.871067|2.724099|0.214389|0.213100|0.173811|0.500000| |5.561866|8.697652|17.486495|12.379295|10.254817|4.845491|4.295305|4.566006|6.678638|8.756172|3.905847|3.863693|0.147276|0.123796|0.138897|0.224457|0.500000| |7.180184|8.588700|17.607892|12.320281|8.908502|4.574835|3.867295|4.244418|6.057670|7.937323|3.632560|3.549753|0.201101|0.142393|0.196122|0.185977|0.300710|0.500000| |3.803903|5.094661|7.197646|13.087072|25.692178|9.456417|7.255397|6.007626|7.126673|7.245123|7.137753|6.605349|0.096255|0.091492|0.105453|0.126132|0.224051|0.159068|0.500000| |3.527435|3.999703|4.889986|10.248212|12.670171|17.529345|8.861506|6.909155|6.197365|6.049635|8.970780|6.136187|0.087311|0.086300|0.109607|0.093186|0.120658|0.126766|0.183486|0.500000| |3.129636|3.899837|4.306303|7.911362|9.490067|8.874286|17.502107|8.801760|6.522485|6.593654|6.985672|5.174238|0.076769|0.080714|0.088427|0.098212|0.119745|0.100302|0.213760|0.174193|0.500000| |2.929375|3.391101|3.658035|6.803721|7.624550|8.759778|17.544347|8.825151|5.543668|5.689979|6.894689|4.706195|0.071626|0.076302|0.086420|0.083365|0.096079|0.089866|0.145845|0.211645|0.303101|0.500000| |3.869469|4.708713|4.370022|7.745818|6.810444|5.486821|8.716336|17.609001|8.984247|9.818245|4.070575|3.306780|0.089149|0.105023|0.109782|0.114780|0.111396|0.100569|0.136749|0.139362|0.216681|0.203518|0.500000| |4.177298|4.691725|4.604311|8.960753|7.523242|6.582428|8.847787|17.519032|9.118482|8.862215|4.480222|3.523952|0.095358|0.109362|0.129621|0.107136|0.109720|0.111134|0.133850|0.195993|0.173987|0.220467|0.302928|0.500000| |2.470260|2.819078|3.290518|5.733308|7.628259|8.699539|7.039365|4.565618|3.894717|4.230993|17.661547|9.197967|0.063246|0.062922|0.072471|0.070890|0.090376|0.085089|0.147167|0.201926|0.181134|0.209979|0.108783|0.118805|0.500000| |2.240276|2.551417|3.091157|4.891396|6.634493|5.453456|4.221335|3.235842|3.120852|3.577734|9.132525|17.713561|0.059403|0.056475|0.064406|0.065954|0.089351|0.082771|0.136487|0.131556|0.119402|0.112105|0.079672|0.083621|0.220715|0.500000| |2.744979|3.216703|4.221984|6.663182|10.205286|6.817517|4.672161|3.710432|3.865437|4.351806|9.088833|17.734617|0.073120|0.067258|0.078582|0.082065|0.124984|0.113499|0.207546|0.157714|0.130107|0.113459|0.088485|0.093936|0.173904|0.288628|0.500000| 512.409397 -2661.874365 975.956096 -72.069177 -1245.578049 732.750925 -512.827125 2.000815 4037FFFFFFFFFFF4 4196BC6E70000000 41302AF933333333 40D0284000000000 4031000000000001 41677A9020000001