Version2.5
2022-11-02T17:43:45Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
21-Oct-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CCN1N1C=CC=NN=C1
RHF
6-31G(d)
(6D,7F)
CC1CCN1N1C=CC=NN=C1
C1[X(C8H12N4)]
66
C1
204
CC1CCN1N1C=CC=NN=C1
CC1CCN1N1C=CC=NN=C1
CC1CCN1N2C=CC=NN=C2
InChIKey=FREVUZVBNCENRW-UHFFFAOYSA-N
InChI=1S/C8H12N4/c1-8-3-6-12(8)11-5-2-4-9-10-7-11/h2,4-5,7-8H,3,6H2,1H3
InChI=1/C8H12N4/c1-8-3-6-12(8)11-5-2-4-9-10-7-11/h2,4-5,7-8H,3,6H2,1H3
CC1CCN1N1C=CC=NN=C1
C01[X(C8H12N4)]
66
C1
204
CC1CCN1N1C=CC=NN=C1
C[C@H]1CC[N@@]1[N@]1CCCNNC1
C[C@H]1CCN1N2CCCNNC2
InChIKey=WFURKUOWHNCCFS-QMMMGPOBSA-N
InChI=1S/C8H18N4/c1-8-3-6-12(8)11-5-2-4-9-10-7-11/h8-10H,2-7H2,1H3/t8-/m0/s1
InChI=1/C8H18N4/c1-8-3-6-12(8)11-5-2-4-9-10-7-11/h8-10H,2-7H2,1H3/t8-/m0/s1
5.269891420704D+02
-2.649655513864D+03
709.1322267817
-527.5650816
1-A
2131.0944
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|
-15.62131 -15.59730 -15.58365 -15.57656 -11.30642 -11.29363 -11.27343 -11.26934 -11.26820 -11.23766 -11.23571 -11.21635 -1.36560 -1.31067 -1.20333 -1.14129 -1.05483 -1.01072 -0.95351 -0.92347 -0.88352 -0.80774 -0.77462 -0.76837 -0.73858 -0.67914 -0.65919 -0.64805 -0.62885 -0.60891 -0.60220 -0.58546 -0.56850 -0.54211 -0.53562 -0.52055 -0.50294 -0.47047 -0.46005 -0.44573 -0.40625 -0.38975 -0.37979 -0.31474
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.11440 0.19153 0.21664 0.23919 0.24772 0.26125 0.26617 0.27143 0.29522 0.30478 0.31280 0.31608 0.32637 0.33116 0.34035 0.35146 0.37096 0.39307 0.42117 0.43545 0.44249 0.45878 0.48650 0.50919 0.54759 0.57099 0.59967 0.67604 0.69216 0.71095 0.71859 0.73686 0.74079 0.76177 0.76745 0.77905 0.81435 0.81860 0.83290 0.83626 0.87141 0.87463 0.88231 0.89561 0.93378 0.94304 0.95010 0.96358 0.98393 1.01254 1.01388 1.03550 1.03812 1.06085 1.08269 1.08967 1.10749 1.11529 1.12374 1.13948 1.14717 1.15526 1.16154 1.17473 1.17823 1.18204 1.19534 1.21299 1.22473 1.23399 1.24296 1.25487 1.27519 1.28587 1.32330 1.35283 1.38296 1.40907 1.42273 1.49683 1.54973 1.58403 1.59985 1.60808 1.62358 1.68947 1.70069 1.73811 1.78956 1.84115 1.86980 1.88762 1.91291 1.94098 1.95489 1.98403 1.99975 2.04486 2.05033 2.08608 2.08970 2.13183 2.17931 2.20509 2.23249 2.25739 2.30075 2.31278 2.32005 2.33422 2.36336 2.37688 2.41111 2.42939 2.44581 2.47346 2.48265 2.49185 2.52006 2.55137 2.58055 2.61378 2.63266 2.64291 2.69605 2.73883 2.75901 2.76128 2.79762 2.81614 2.84257 2.87653 2.90243 2.92926 2.94745 2.95991 2.99071 3.00015 3.05506 3.09692 3.17608 3.26256 3.26859 3.31314 3.36537 3.48809 3.57471 3.67563 4.29760 4.40447 4.50241 4.54387 4.57169 4.63619 4.64720 4.70198 4.79307 4.86440 4.91767 5.12323
11.67740
-4.3198 -3.5939 2.0785
5.9914
|XX|YY|ZZ|XY|XZ|YZ|
-76.7430 -71.8123 -70.5726 -6.0435 7.2016 0.4650
|XX|YY|ZZ|XY|XZ|YZ|
-3.7003 1.2303 2.4700 -6.0435 7.2016 0.4650
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-38.7333 -9.1304 -1.6970 -10.8346 -22.7452 26.1913 -4.5068 -3.7616 4.7036 0.8193
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2067.6684 -495.0621 -382.6381 -62.1295 79.1447 -9.5231 -8.8958 24.3699 5.3584 -442.2199 -395.0759 -145.0246 4.3569 10.4400 -7.0147
0
|0.64318384|-0.00977156|0.63866409|-0.01459175|-0.03955020|0.58935609|-0.10824406|-0.00930223|-0.02875373|0.49499975|-0.00616223|-0.11704860|-0.05599160|-0.01991887|0.68690727|-0.02305005|-0.04755322|-0.22063533|0.05083551|-0.00159858|0.64360356|0.01150279|-0.00516515|-0.00179016|-0.11560431|0.04709272|0.01900035|0.68766797|0.00588287|-0.00742799|-0.00421319|0.07361278|-0.13212073|-0.02562067|-0.02699090|0.46986717|0.02234766|-0.01573748|-0.00824930|0.02979144|-0.01684195|-0.11269981|-0.03639700|-0.11452854|0.65896646|-0.00442633|-0.00244784|0.00081053|0.00766129|-0.01311021|-0.00591902|-0.15909609|-0.06859141|-0.03650804|0.46451096|0.00079572|-0.00545794|0.00084624|-0.02040379|-0.07416345|-0.05919465|-0.04769467|-0.11194240|-0.00130851|0.02193038|0.72246888|0.00029200|-0.00190943|-0.00014318|-0.00183221|-0.02600970|-0.01263247|-0.02468237|0.00460474|-0.09337953|0.08020163|-0.01252623|0.63195793|-0.00386906|-0.00806132|-0.00136329|-0.14513913|-0.07640259|0.02577346|-0.09982289|-0.00568837|0.04249478|-0.10663938|0.02099297|0.03187084|0.72378546|-0.01732306|-0.01552492|0.00027688|-0.07377248|-0.19352705|0.02805563|0.00845670|-0.00192655|-0.01019463|0.05050570|-0.13020981|-0.09852605|0.01519936|0.49195426|-0.02548840|-0.02251610|0.00779088|-0.02125088|-0.01286550|-0.07156588|0.02077316|-0.00466475|-0.00180880|0.02441299|-0.04697892|-0.15752326|-0.05778931|0.10852596|0.33686509|-0.00068462|-0.00106874|0.00097447|-0.03106142|0.02031153|-0.00939235|-0.00897571|-0.00150423|0.00674782|-0.02382996|0.00620016|-0.00524027|-0.30569992|0.05002499|0.03144870|0.73096540|0.00074673|-0.00048308|0.00030401|-0.01535794|0.02073617|0.00095825|-0.00453386|-0.00081479|-0.00072789|0.01343563|-0.00142438|0.01792117|0.04765751|-0.10653089|-0.00570254|-0.03664289|0.27824812|-0.00153147|-0.00127418|0.00034041|0.01376867|0.00775929|-0.00931083|0.00934766|-0.00109410|-0.00183878|0.02531053|0.00401129|0.00584478|-0.03874699|0.01101537|-0.09135663|-0.02612285|-0.22636998|0.52822263|-0.00059926|-0.00030530|0.00025938|0.00014092|0.00283704|-0.00332089|0.00109743|-0.00042747|-0.00008098|0.00187920|0.00076516|-0.00297421|-0.03099936|0.00959472|-0.04192413|-0.16786101|0.02497633|-0.01984078|0.90456146|-0.00025597|-0.00053080|0.00005923|-0.00124675|0.00346950|-0.00351263|-0.00057329|-0.00002950|0.00085287|0.00166242|-0.00289878|0.00331089|0.00972772|-0.00930244|0.00845439|0.03482469|-0.05424339|0.03706798|-0.28931351|0.29876404|0.00031182|0.00094764|-0.00073660|-0.00360260|-0.00578497|0.00080121|0.00160557|0.00035783|-0.00146036|0.00084429|0.00237426|0.00993635|-0.00756276|-0.00463684|0.00302829|-0.05979499|0.07521461|-0.25012774|-0.08236972|-0.04352802|0.68935946|-0.00019212|-0.00004057|0.00018228|0.00137585|0.00130069|0.00032694|-0.00024390|0.00001907|0.00010835|0.00053936|-0.00117518|-0.00025384|0.00185804|0.00114035|-0.00080895|-0.01356343|0.02533105|-0.04157926|-0.53206434|0.18712854|0.00401798|0.79562811|0.00013333|0.00020589|-0.00009059|-0.00047009|-0.00139348|0.00070846|0.00010336|-0.00000872|-0.00017284|-0.00023059|0.00044705|0.00001105|-0.00004388|0.00006703|0.00027841|0.01129592|-0.00511564|0.01360231|0.20052606|-0.14628365|0.00828098|-0.32007421|0.30185068|-0.00023310|-0.00030504|0.00026812|0.00079480|0.00192357|-0.00072041|-0.00013339|-0.00035065|0.00063291|0.00046257|-0.00080706|-0.00271255|-0.00293724|0.00196035|-0.00586901|-0.05032544|0.01194980|-0.00940176|-0.01401423|0.01837760|-0.13861956|0.04439741|-0.06159281|0.72078741|0.00004485|-0.00008030|-0.00003764|-0.00047566|0.00019077|-0.00046921|0.00007746|-0.00001365|0.00002650|-0.00002260|0.00058310|0.00015592|-0.00037204|-0.00235860|0.00018135|-0.00328097|-0.01408800|0.00772435|-0.02586660|0.02282462|0.02633513|-0.14852318|0.04254859|0.06666533|0.39308925|-0.00003396|-0.00013301|0.00006238|0.00026088|0.00079783|-0.00028234|-0.00000639|0.00006172|0.00005969|0.00007030|-0.00039413|0.00062896|0.00038246|-0.00090974|-0.00086041|-0.00363284|-0.00285087|-0.00960620|0.01591055|-0.00028495|-0.00897284|0.04687934|-0.12111107|-0.03937673|-0.24840317|0.65511349|-0.00016748|0.00023326|0.00008940|0.00050541|-0.00011455|0.00070588|-0.00002234|0.00009770|-0.00021840|0.00025447|-0.00055599|0.00082267|-0.00029429|0.00195103|-0.00134655|0.00599453|0.02245518|-0.01543276|0.02136912|-0.02548226|0.02425647|0.05340359|-0.02102524|-0.22211834|-0.08889083|-0.23882589|0.91307883|0.00009006|0.00001601|-0.00004260|0.00006833|-0.00046486|0.00024819|0.00016574|0.00006198|-0.00019426|0.00043297|-0.00002186|0.00047025|0.00039262|-0.00027978|-0.00195127|0.00634313|-0.00303050|-0.01000300|0.00088456|-0.00054463|-0.00045363|0.03348902|0.00180504|0.02609486|-0.08403284|0.03781758|0.00727003|0.20409123|0.00011464|-0.00000027|-0.00010762|-0.00037665|-0.00078131|-0.00015177|0.00002765|0.00001000|-0.00001351|-0.00039972|0.00007792|-0.00005017|-0.00113897|0.00304675|0.00159837|0.00653903|0.01498951|0.01259029|-0.00309647|-0.00474937|-0.01017522|0.00367261|0.02122331|0.00061010|0.02718220|-0.22997562|0.26604920|-0.15398745|0.49725099|0.00009515|-0.00017675|-0.00003100|-0.00045233|0.00048153|-0.00041384|-0.00012844|-0.00011001|0.00018815|-0.00015253|0.00037952|-0.00091552|0.00002828|-0.00159104|0.00118791|-0.00820622|-0.01898649|0.00827545|-0.01479414|0.01362973|-0.01613818|0.02557148|0.01340857|-0.04351218|0.02905156|0.22214868|-0.61098492|-0.02600538|-0.30194866|0.75188605|-0.00019409|-0.00015717|0.00017837|0.00119766|0.00240340|0.00033092|-0.00081371|-0.00012679|0.00068726|-0.00072815|-0.00157716|-0.00259754|-0.00019621|0.00035564|0.00626992|-0.03586440|-0.01445752|0.05288228|-0.01761745|0.01110901|-0.01530102|0.00142152|-0.01241236|-0.00282014|-0.00746510|0.02031576|0.00989638|-0.11648093|0.10469764|-0.04112062|0.83285306|-0.00005574|-0.00018866|0.00015477|-0.00024191|0.00176620|0.00002254|-0.00087537|-0.00000884|0.00045366|-0.00081154|-0.00185095|-0.00010197|-0.00182231|-0.00134099|0.00351574|-0.03626588|0.00106229|0.00537774|-0.00106790|0.00574567|0.00703623|-0.00325973|0.00207135|-0.00507802|0.01674516|-0.04597556|0.01764234|0.05182578|-0.24214219|0.05248246|-0.25582208|0.42965902|0.00021367|0.00008194|-0.00026952|0.00024869|-0.00288802|-0.00078928|0.00102894|0.00025501|-0.00045185|0.00032224|0.00117455|0.00094573|0.00342877|0.00540140|-0.00295107|0.04133637|0.00987706|-0.00369779|0.01009483|-0.00381542|0.01465018|-0.00943265|-0.00227549|0.00254167|-0.02790934|0.04880781|-0.01122059|0.02544776|0.00488008|-0.08828855|-0.20665838|-0.04631132|0.22466004|0.00034404|0.00020521|-0.00012117|-0.00341069|0.00142567|0.00302063|-0.00136029|-0.00037762|-0.00029180|-0.00043661|-0.00094247|0.00359840|-0.04664520|-0.02941307|0.01868782|-0.16972514|-0.01209820|0.02519412|0.04287701|-0.01421115|0.02440063|-0.02453704|0.00827435|-0.00199804|0.01090112|-0.01261902|-0.01872485|-0.03381799|0.01960702|0.02840366|-0.65009098|0.18848881|0.16460894|0.98194623|-0.00024095|0.00088997|-0.00021556|-0.00016022|-0.00349075|0.00080454|0.00212552|-0.00003079|-0.00142393|0.00366349|0.00555800|0.00027966|0.00848338|0.00136835|-0.01487782|-0.06260510|-0.15055398|0.11450480|0.00644440|-0.02465285|0.01131072|-0.00694554|0.00586732|0.00497379|0.00981017|-0.00059848|-0.01981993|0.06309560|-0.03839008|0.00360765|0.12991146|-0.15728064|-0.01466704|-0.25693043|0.66889603|-0.00050887|-0.00016486|0.00079876|-0.00174736|0.00425478|0.00115268|-0.00186305|-0.00039601|0.00088889|-0.00030415|-0.00197000|-0.00381836|0.00460422|-0.00723559|0.00516064|0.05947386|0.07906161|-0.13202962|-0.00373668|0.03507253|-0.05702705|0.01626066|-0.00319019|0.00230768|-0.00523795|0.01390011|0.01208316|-0.00706037|-0.00949674|-0.00563629|0.18417170|-0.02975739|-0.13056578|-0.20887715|-0.15995950|0.39039993|-0.22230365|-0.13780261|0.02351279|-0.00579290|-0.00284390|0.00401632|0.00019372|-0.00031557|-0.00048623|-0.00035238|-0.00014750|-0.00022601|0.00118838|-0.00022047|-0.00151380|0.00010670|-0.00044549|-0.00025503|0.00016758|-0.00008279|0.00042196|-0.00009596|0.00005901|-0.00004773|0.00004387|-0.00007575|0.00003627|-0.00001637|0.00004969|-0.00005654|-0.00015010|-0.00011067|0.00005926|0.00021335|0.00039797|-0.00012815|0.23787135|-0.13774092|-0.17451517|0.02068230|-0.01158194|-0.00998961|0.00640762|0.00051693|0.00026324|0.00038461|-0.00094397|0.00003134|0.00006290|-0.00028336|-0.00114016|-0.00377428|-0.00036951|0.00003815|-0.00059718|-0.00014382|-0.00016078|0.00031619|-0.00013348|0.00006139|-0.00010455|0.00003953|-0.00004592|-0.00005746|0.00000323|0.00007917|0.00001516|-0.00015210|-0.00007982|0.00010622|0.00016116|0.00005479|-0.00023777|0.15445132|0.18502730|0.02527939|0.02226866|-0.06536163|-0.02807867|-0.02059489|0.01001841|0.00098639|0.00033120|0.00110629|-0.00138117|-0.00059989|0.00013434|-0.00011586|-0.00384639|-0.00588388|-0.00066005|-0.00003424|-0.00024990|-0.00009349|-0.00014671|0.00035810|-0.00014627|0.00005881|-0.00011785|0.00004605|-0.00003889|-0.00008473|0.00000085|0.00008033|0.00003727|-0.00012235|-0.00010455|0.00019367|0.00005172|0.00016633|-0.00047858|-0.02725618|-0.02236288|0.06343731|-0.23972378|0.11691798|0.07740495|0.00977475|-0.00615677|-0.00417627|0.00008962|-0.00103755|-0.00208751|0.00023058|-0.00003852|0.00012860|0.00036378|0.00068179|0.00111412|0.00016044|-0.00005950|-0.00015069|-0.00004115|0.00000444|-0.00021558|0.00006283|-0.00004640|0.00004083|-0.00001459|0.00005891|-0.00000964|0.00004309|-0.00006085|0.00003633|0.00008260|0.00003470|-0.00010418|-0.00014255|-0.00007768|0.00023946|-0.02149249|0.01503859|0.00901874|0.25624621|0.11599928|-0.13319644|-0.04898187|0.01462648|-0.00925883|-0.00473155|-0.00114053|0.00057030|-0.00276620|0.00057500|-0.00044160|-0.00006785|0.00004085|0.00015946|0.00103598|-0.00020750|0.00072808|0.00038691|-0.00025588|0.00002973|-0.00043219|-0.00000915|-0.00003697|0.00004153|0.00001122|0.00006290|-0.00014887|0.00001341|-0.00000089|0.00011996|0.00004517|0.00006840|0.00008264|-0.00028716|-0.00047914|-0.00013549|-0.01985779|0.01551260|0.00937463|-0.12857804|0.13814051|0.07566099|-0.04868124|-0.09283298|0.03222285|-0.01809109|-0.01084621|-0.00395448|-0.00032532|-0.00431331|0.00093917|-0.00106703|-0.00016132|-0.00054082|0.00044158|0.00155723|-0.00027954|0.00062683|0.00046766|-0.00012559|-0.00017447|-0.00039869|-0.00001302|0.00006881|0.00002014|-0.00004008|0.00000545|-0.00006088|0.00009534|-0.00004734|0.00004779|-0.00003575|0.00006798|0.00001162|-0.00030291|-0.00023939|0.00008686|0.00279981|-0.00137840|-0.00176750|-0.08435030|0.05622730|0.09622485|-0.07810634|0.05039776|-0.04892976|-0.00275673|0.00613076|-0.00578646|0.00031255|-0.00050501|0.00100061|0.00027697|-0.00004902|-0.00007979|0.00013814|0.00086732|0.00069229|-0.00045099|-0.00028494|-0.00001784|0.00008947|0.00005505|0.00003197|-0.00002201|-0.00005459|0.00003559|0.00005320|0.00000484|-0.00003308|-0.00008085|0.00001984|0.00002393|0.00005531|-0.00005152|0.00006792|-0.00002228|0.00018129|-0.00022566|0.01005162|-0.01973898|0.02106014|-0.00620553|0.02041970|-0.02179303|0.07590455|0.05144671|-0.19801062|0.13720077|-0.00525129|0.01200671|-0.01378319|-0.00026897|0.00117568|0.00009517|0.00008950|0.00033865|-0.00028203|0.00081480|0.00191309|0.00032494|0.00011941|0.00013175|0.00031432|0.00004350|-0.00003822|-0.00022070|0.00003279|0.00000090|0.00005933|-0.00002991|0.00000787|0.00000662|0.00004439|-0.00002378|0.00000238|0.00004350|0.00004672|-0.00006949|-0.00010922|-0.00014188|0.00017186|0.00703083|-0.01530165|0.01465432|0.00340176|-0.01232465|0.01219899|-0.05629347|0.21062554|-0.04924262|0.13284259|-0.18982067|-0.00826955|0.02645010|-0.02505798|-0.00049100|0.00148495|0.00096372|0.00018327|0.00022375|0.00035970|0.00081692|-0.00030065|0.00336994|-0.00006786|-0.00010076|0.00023877|0.00021996|0.00006834|-0.00007978|-0.00008015|-0.00005800|0.00007699|0.00008371|0.00000478|-0.00011009|-0.00005123|0.00002761|0.00006754|0.00001738|-0.00004605|0.00006574|-0.00005029|0.00006965|-0.00022188|0.00025916|0.00155711|-0.00195007|0.00207293|-0.00984675|0.01092579|0.05520763|-0.14732021|0.20609116|0.00040273|0.00677623|-0.00559832|-0.07897429|0.04775457|-0.04794031|-0.00663314|0.01907664|-0.02017269|-0.00293251|0.00186769|0.00223517|0.00168551|-0.03472981|0.02222400|0.00563975|0.00075576|0.00032241|-0.00000443|-0.00000489|-0.00033916|-0.00015251|0.00008016|-0.00011664|0.00000308|0.00006071|-0.00000855|0.00005528|0.00002637|0.00001598|-0.00027222|0.00012997|-0.00007727|-0.00008398|-0.00011323|0.00043609|0.00001964|0.00028620|0.00039013|0.00047980|-0.00073541|-0.00000492|0.00066050|-0.00109511|-0.00180435|0.08019808|-0.00412146|0.01338061|-0.01280231|0.04341100|-0.18406428|0.12172557|0.00529267|-0.01214543|0.01299448|-0.00075622|0.00149418|0.00197110|-0.00196653|-0.02825603|0.01922513|0.00195255|0.00243262|-0.00295359|-0.00108882|0.00007477|0.00165516|-0.00012227|0.00030701|-0.00075951|-0.00015189|-0.00012920|0.00022112|0.00018948|0.00011534|-0.00014654|-0.00046154|-0.00002283|0.00011734|0.00022198|0.00010369|-0.00019367|0.00040230|0.00072451|0.00128377|0.00023921|0.00062874|0.00104508|-0.00096015|-0.00061544|-0.00404476|-0.04318101|0.20750026|-0.00960224|0.02443948|-0.02271613|-0.04806382|0.12010610|-0.19163618|0.00353935|-0.01027991|0.01034548|0.00097206|0.00071397|-0.00035336|0.00430526|0.00560967|0.00090374|-0.00039882|-0.00043390|0.00133896|0.00084007|0.00022399|-0.00041305|-0.00000043|-0.00029282|0.00030087|0.00023941|0.00011509|-0.00021773|-0.00017579|-0.00002125|0.00012607|0.00019644|-0.00001064|-0.00002023|0.00013050|-0.00001468|-0.00008049|-0.00056977|-0.00043942|0.00120252|0.00106074|0.00013521|0.00113443|-0.00159921|-0.00386338|-0.00580765|0.04952131|-0.13462129|0.20367508|-0.00132497|0.00046203|-0.00023014|-0.00746320|-0.00769312|0.00910437|-0.15018668|-0.04715662|0.12688014|-0.00846139|-0.00340804|0.02016598|-0.00665295|0.00165835|-0.00025261|-0.00172535|-0.00060306|0.00152683|0.00025401|-0.00026325|0.00093803|-0.00017006|0.00008477|-0.00022233|0.00005520|-0.00008111|0.00000149|0.00004713|0.00007611|-0.00007384|-0.00042812|-0.00030523|0.00037368|0.00000694|0.00077644|-0.00067206|0.00017893|0.00003958|0.00008865|0.00013856|0.00008421|0.00038433|0.00005148|-0.00005389|0.00016681|0.00103374|0.00046741|-0.00044026|0.15945675|0.00238392|-0.00100595|-0.00009485|0.00961500|0.01453583|-0.02235794|-0.04785159|-0.08715384|0.06707553|-0.00453439|-0.00583248|0.01957242|0.00105835|-0.00245801|-0.00160374|0.00082894|0.00193850|0.00032583|0.00007511|-0.00000581|-0.00003432|-0.00001404|0.00000562|0.00003701|0.00002647|-0.00000402|-0.00003253|0.00000282|-0.00002264|0.00003257|-0.00006418|0.00006961|-0.00009365|0.00044925|-0.00007243|0.00016415|-0.00021633|-0.00014744|-0.00007363|-0.00022973|-0.00065536|-0.00066493|0.00004147|0.00001756|0.00000352|-0.00170100|0.00166540|0.00093344|0.05064025|0.08185303|0.00170938|-0.00064195|-0.00024100|0.00087928|0.00782422|-0.00865077|0.12955845|0.06682223|-0.24506724|-0.00590785|-0.00357744|0.01161025|-0.00015367|-0.00164953|-0.00007037|-0.00046079|0.00083879|0.00110702|0.00018521|-0.00001729|-0.00018563|0.00006977|-0.00001944|0.00005402|-0.00001821|0.00003139|0.00001320|0.00002030|-0.00005451|0.00001582|0.00004603|0.00003560|-0.00004881|-0.00004361|-0.00000037|0.00013000|-0.00016842|-0.00025510|-0.00009982|-0.00016381|-0.00058228|-0.00037910|0.00001998|0.00001245|0.00040578|-0.00040866|-0.00004693|0.00178444|-0.13996069|-0.07467653|0.25631857|0.00126827|-0.00031604|-0.00122360|-0.00827977|0.00563275|-0.01286630|-0.15616618|0.07279365|-0.11288864|-0.01218610|0.01350318|-0.01804329|0.00010159|-0.00031493|0.00028015|-0.00089354|-0.00042478|0.00126358|0.00039427|-0.00017802|0.00009916|-0.00017551|0.00003597|0.00013491|0.00008010|-0.00005219|-0.00013733|-0.00004837|0.00007086|0.00006288|-0.00009798|-0.00019121|0.00018296|-0.00009158|0.00041246|-0.00037698|0.00008009|0.00013088|0.00033064|0.00004875|-0.00036906|0.00007060|0.00014560|0.00004212|0.00090536|-0.00197590|0.00072354|0.00098975|0.01580823|-0.00963641|0.01446810|0.16390778|-0.00158009|0.00179329|0.00170044|0.01468460|-0.01391515|0.02365658|0.07439799|-0.11442386|0.09235172|-0.01389391|0.01289469|-0.02038319|-0.00059536|-0.00089453|-0.00072245|0.00037741|0.00078278|0.00005711|-0.00011538|-0.00010800|-0.00025837|-0.00000484|0.00007143|0.00009889|-0.00004121|-0.00001149|-0.00000603|0.00002141|-0.00003264|0.00002309|0.00003680|0.00002960|-0.00010064|0.00002232|0.00003203|0.00025827|-0.00009594|-0.00029690|-0.00010320|-0.00016678|0.00052199|0.00009472|-0.00015509|0.00019756|-0.00116940|0.00463168|-0.00264172|-0.00289104|0.00569639|-0.00352645|0.00662134|-0.08025292|0.12003447|-0.00045951|-0.00028226|0.00146021|0.00902931|-0.00630368|0.01306690|-0.11558955|0.09257440|-0.20423465|-0.00410983|0.00395162|-0.00783686|0.00055709|-0.00068080|-0.00013369|-0.00013789|0.00054127|-0.00021731|0.00006833|-0.00013653|-0.00010788|-0.00009078|0.00004866|0.00005055|0.00003347|-0.00003487|-0.00006389|-0.00001781|0.00002384|0.00004623|-0.00004109|-0.00004092|0.00000340|0.00016033|0.00014241|-0.00002280|-0.00009117|0.00001688|0.00000634|0.00003618|0.00012282|0.00028441|0.00012712|0.00020845|0.00012534|0.00240010|-0.00191851|-0.00031487|-0.01689687|0.01226542|-0.01796837|0.12627913|-0.09874513|0.21397211|0.00117952|-0.00000902|-0.00033930|-0.00359670|-0.00111960|0.00098971|-0.00918402|0.00780857|-0.03165857|-0.08816490|0.01333775|-0.08304628|0.00964424|0.00085261|0.02654449|0.00250265|-0.00245913|-0.00150799|-0.00024410|0.00029443|-0.00066189|-0.00006373|-0.00001270|0.00001258|-0.00009350|-0.00020180|-0.00000752|-0.00000444|0.00009736|0.00004723|0.00004710|-0.00009130|0.00002747|-0.00032403|0.00011609|0.00025657|0.00005329|0.00024638|0.00020616|0.00004007|-0.00024299|-0.00022552|-0.00008604|-0.00002746|0.00015482|0.00050042|-0.00019088|-0.00029548|0.00173604|0.00166095|0.00130482|-0.00394432|-0.00513981|-0.00195739|0.09000419|-0.00033371|-0.00069188|0.00003718|0.00137484|0.00199990|-0.00023919|-0.00424785|0.00301617|-0.01388382|0.01659607|-0.07610880|0.04120879|-0.01010999|0.00326665|-0.02415215|-0.00038388|0.00133892|0.00238815|0.00024655|0.00019308|-0.00022460|0.00004021|-0.00007373|0.00021033|0.00002340|0.00021800|0.00000207|-0.00000084|-0.00010402|-0.00004179|-0.00007075|0.00017027|-0.00002002|0.00024278|-0.00041819|0.00002446|-0.00009660|-0.00010087|-0.00009237|0.00005773|0.00005255|0.00004179|0.00006253|-0.00008195|0.00020394|0.00023558|-0.00031086|0.00040782|0.00032187|0.00184001|0.00025140|-0.00136125|-0.00161820|-0.00137838|-0.01741551|0.07179123|-0.00066660|-0.00081243|0.00042877|0.00236173|0.00204703|-0.00141541|-0.00063932|0.00090285|-0.00029384|-0.08099022|0.04031605|-0.30061203|-0.00298235|-0.00525311|-0.03005045|-0.00202419|0.00110409|0.00363663|0.00120938|0.00080916|-0.00257458|-0.00026082|-0.00001236|0.00164589|-0.00001021|-0.00007273|-0.00056536|-0.00020303|-0.00001619|0.00041271|0.00060357|0.00020710|-0.00022375|-0.00035164|-0.00064838|0.00031553|-0.00017812|-0.00026125|-0.00022425|0.00008091|0.00006789|0.00001376|0.00012964|0.00013419|0.00023230|-0.00031429|-0.00098496|0.00034005|-0.00066883|-0.00039413|0.00123787|0.00027963|-0.00055906|0.00076846|0.08963027|-0.03957957|0.33152783|0.00167765|-0.00024239|-0.00026720|-0.00417449|-0.00103509|-0.00038375|0.00708977|-0.02655569|0.01066089|-0.06657749|-0.00531199|-0.00055737|0.00353723|0.01954901|-0.00321174|-0.00151375|0.00162444|-0.00138308|-0.00017449|0.00026488|0.00065709|-0.00023076|0.00005468|-0.00006330|0.00009399|0.00000881|-0.00011756|-0.00001134|0.00006412|0.00008424|-0.00002047|-0.00023719|-0.00002626|0.00048153|0.00041151|-0.00032010|0.00005147|0.00015394|0.00038184|-0.00014283|-0.00018540|-0.00049323|-0.00002287|0.00004370|-0.00001129|0.00073133|-0.00001458|-0.00021187|-0.00229873|-0.00254932|-0.00099537|0.00205373|0.00216398|0.00066456|0.00267054|0.01235472|-0.00411901|0.05668497|-0.00001440|-0.00061165|0.00068021|0.00119069|-0.00209623|-0.00316438|0.00161285|-0.00717390|0.00340204|-0.00218918|-0.33255392|0.07030961|-0.00017866|-0.01368559|-0.00451402|0.00131040|-0.00086679|0.00052885|-0.00011866|-0.00012621|-0.00111253|0.00038807|-0.00004306|0.00022809|-0.00018016|0.00004913|0.00011630|0.00002873|-0.00012274|-0.00012444|0.00020110|0.00053204|-0.00011389|0.00000292|-0.00141749|0.00093481|-0.00012651|-0.00010653|-0.00021903|0.00000898|-0.00005827|-0.00016598|-0.00001920|0.00006800|-0.00008042|-0.00013314|-0.00026154|0.00033018|-0.00075123|-0.00102873|-0.00085183|-0.00020259|0.00123553|-0.00036339|-0.00031403|-0.00309940|0.00295525|-0.00046081|0.36130424|-0.00046240|-0.00089265|0.00041975|0.00166895|-0.00422342|-0.00262501|-0.00015717|-0.00548852|0.00030292|0.00063460|0.07436611|-0.07970159|-0.00155799|-0.02751461|0.00487509|0.00082826|-0.00097556|0.00087251|0.00041375|-0.00040659|-0.00176912|-0.00003602|-0.00001987|0.00065654|-0.00002964|-0.00000478|-0.00017418|-0.00005666|-0.00006737|0.00017195|0.00007797|0.00017880|-0.00015960|-0.00031682|-0.00018326|0.00059094|-0.00010230|-0.00010087|-0.00028963|0.00003572|0.00001352|-0.00000225|-0.00000282|0.00012167|0.00000058|-0.00035989|-0.00097847|0.00008068|-0.00012373|-0.00036887|0.00009479|-0.00001542|0.00001384|0.00107130|0.00008753|0.03503809|-0.00676908|-0.00073252|-0.06847625|0.08203552|0.00003079|0.00001021|-0.00006202|-0.00049613|-0.00041392|-0.00020190|0.00000709|0.00000305|-0.00004676|-0.00139988|0.00115737|0.00015147|0.00104518|-0.00110572|0.00095372|0.01507817|0.00138142|-0.01304160|-0.16928601|0.03431464|0.14165834|-0.00801507|0.00692958|0.03034363|-0.00214770|0.00688345|-0.00436308|-0.00017776|-0.00182933|0.00038469|0.00105092|0.00107774|0.00071748|-0.00211815|-0.00106321|-0.00209865|0.00002322|0.00003453|0.00003266|-0.00001013|0.00001045|0.00000017|0.00000873|-0.00000578|0.00000632|-0.00025966|0.00004394|-0.00034352|0.00000588|-0.00000288|0.00000564|0.00001168|0.00001769|0.00005008|-0.00274262|0.00240464|-0.00092041|0.00025424|-0.00016200|-0.00000519|0.17059373|-0.00000011|-0.00015772|0.00004528|-0.00000490|0.00050250|-0.00033118|-0.00002197|0.00022056|-0.00013571|0.00048332|-0.00023172|0.00015276|-0.00114589|-0.00038638|-0.00108925|-0.00524774|0.00418675|0.01945864|0.03255049|-0.06027207|-0.04415055|0.01513241|0.00646920|-0.00884956|0.00646898|0.01326228|-0.00020414|-0.00067398|-0.00541461|-0.00227657|-0.00153578|0.00232129|0.00245805|0.00423690|0.00213756|-0.00206914|0.00000517|0.00000475|-0.00000943|0.00001249|-0.00000999|-0.00003192|0.00002599|-0.00000081|0.00007542|-0.00014336|-0.00028617|0.00008442|-0.00002623|-0.00000618|0.00000277|-0.00003491|-0.00013906|-0.00003359|0.00253270|-0.00110375|0.00019803|-0.00008768|-0.00005902|-0.00003587|-0.04724661|0.04669545|0.00005632|-0.00027027|0.00007523|-0.00029175|0.00060638|-0.00063300|-0.00021153|-0.00023578|0.00057426|-0.00041343|0.00000917|-0.00119421|0.00289262|-0.00020500|0.00284013|0.01702524|0.00204017|-0.03016503|0.14114647|-0.03826285|-0.27431422|-0.00297543|0.00219752|0.00814033|0.00009010|0.00202443|-0.00067722|-0.00074909|-0.00162762|0.00038128|0.00192783|0.00236647|0.00031459|-0.00470745|-0.00470459|-0.00201118|-0.00001964|0.00001238|0.00000822|-0.00000956|0.00008924|0.00004537|0.00004024|0.00003406|0.00009742|-0.00017489|-0.00051896|0.00018873|-0.00007678|0.00003294|-0.00004086|0.00017980|0.00007986|0.00004554|0.00044884|-0.00017986|0.00206484|0.00007413|-0.00002652|0.00043331|-0.15405982|0.03701299|0.29255133|-0.00003301|-0.00001172|0.00003947|0.00031235|0.00012411|0.00011382|-0.00002643|-0.00003928|0.00006921|-0.00001666|-0.00007781|-0.00070552|-0.00051756|0.00174645|-0.00049096|-0.00358346|0.00515893|0.00154722|-0.00661295|0.00725386|-0.03315577|-0.10153141|0.04241583|-0.09928136|0.01209786|-0.00839658|0.02033791|-0.00473777|0.00204485|0.00318224|0.00094504|0.00042609|-0.00041936|-0.00041272|0.00002040|-0.00007008|-0.00002407|-0.00002043|-0.00001916|0.00001207|0.00001169|0.00000366|0.00000596|0.00000975|0.00000403|-0.00009269|-0.00011888|-0.00000517|-0.00005395|-0.00001071|0.00001241|0.00000522|0.00000892|0.00000448|0.00005912|-0.00000391|0.00016152|-0.00006955|0.00007182|0.00009841|-0.00063930|-0.00377583|-0.00041877|0.10491628|0.00007975|0.00008906|-0.00004952|-0.00007003|-0.00076125|0.00045019|-0.00001686|-0.00000360|-0.00003921|-0.00033955|0.00044889|-0.00061628|0.00092005|0.00152909|0.00227642|0.00514922|0.00613896|-0.00076789|0.00319298|-0.00058962|0.01455926|0.04500514|-0.06572550|0.07078518|-0.00669316|0.00603276|-0.00476608|0.00199830|0.00041273|-0.00251270|-0.00093356|-0.00008913|0.00072802|0.00177665|0.00216236|-0.00268048|0.00000554|0.00003747|0.00003515|-0.00000441|0.00001411|0.00000667|-0.00000191|-0.00000984|-0.00000931|-0.00012660|0.00006432|-0.00011045|0.00003151|-0.00001237|-0.00002534|0.00001175|0.00000269|0.00001534|0.00020529|-0.00013235|-0.00002312|-0.00002850|-0.00001388|0.00006591|-0.00282568|-0.00667093|-0.00104217|-0.04695349|0.05666388|0.00000367|-0.00001104|0.00000503|0.00006349|0.00005660|0.00003130|-0.00002305|-0.00000263|0.00002593|-0.00004348|0.00000973|-0.00019426|0.00035724|0.00015207|0.00030529|0.00021008|-0.00024660|0.00235890|0.00195218|-0.00095549|0.00264060|-0.10407058|0.07112534|-0.32205009|-0.01389003|0.01163609|-0.01721227|0.00535031|-0.00321335|-0.00422551|-0.00106818|-0.00044693|0.00088302|0.00103900|0.00025135|-0.00064983|-0.00001885|-0.00000642|-0.00000023|0.00000728|0.00001792|-0.00000016|0.00000749|-0.00000070|0.00000404|-0.00001869|-0.00002362|0.00001145|-0.00002119|-0.00000243|0.00000492|-0.00000414|-0.00000118|-0.00000129|0.00002273|-0.00002042|0.00001351|-0.00001797|0.00001048|0.00001358|-0.00065718|-0.00066521|0.00111519|0.11013107|-0.07718406|0.33616771|-0.00004035|0.00001656|0.00002242|0.00015883|0.00016409|0.00007260|-0.00003125|0.00000603|0.00000685|0.00002241|-0.00010882|-0.00001797|0.00003099|0.00010417|0.00006525|0.00116629|0.00279385|-0.00072397|0.00228139|-0.00099397|0.00423575|-0.00605329|0.01838784|0.00233186|-0.14369475|0.14477612|-0.00731191|-0.00713537|-0.00381299|-0.00090445|0.01583471|0.00489740|0.00271619|-0.00054400|-0.00313010|0.00150755|-0.00002230|-0.00002015|-0.00001472|0.00001562|0.00000868|-0.00002340|0.00001333|-0.00000925|-0.00001046|-0.00001908|-0.00000663|0.00000657|-0.00002436|-0.00000576|0.00001023|-0.00002238|-0.00000339|-0.00001281|0.00000985|-0.00000404|-0.00004835|-0.00002502|0.00002787|-0.00001449|-0.00110843|-0.00125223|-0.00006885|-0.00020683|-0.00051607|0.00081135|0.13978238|0.00001884|0.00000634|-0.00001470|-0.00011248|-0.00018686|-0.00003916|0.00003104|-0.00000006|-0.00001970|-0.00001087|0.00004839|0.00007738|0.00001068|0.00019859|-0.00009032|0.00110095|0.00216635|0.00022727|0.00100684|-0.00105371|-0.00185177|0.00544913|-0.00015323|0.00471152|0.14409016|-0.27175156|0.00340848|-0.00013376|-0.02000059|0.01371106|0.00972744|0.00738416|0.00308072|-0.00084321|-0.00287600|0.00138803|0.00002058|0.00001816|0.00000995|-0.00001259|-0.00001311|0.00000115|-0.00000654|-0.00000072|0.00000288|0.00000946|0.00002733|-0.00001349|0.00003044|0.00000336|-0.00001211|0.00001559|-0.00000179|0.00000804|0.00000801|-0.00000351|0.00000833|0.00001456|-0.00001253|-0.00000296|0.00024109|-0.00065325|0.00022505|-0.00003407|0.00016541|-0.00057154|-0.16054649|0.28748377|-0.00000365|-0.00002000|-0.00000248|-0.00003683|0.00007902|-0.00004226|-0.00001477|-0.00002303|0.00004035|-0.00002938|0.00004973|-0.00018562|-0.00005304|-0.00021960|0.00038394|-0.00055705|-0.00067509|0.00233428|0.00099381|-0.00054660|-0.00658101|0.01814997|-0.02313742|0.00703216|0.00207477|0.00094033|-0.06683029|-0.02351642|0.03944767|-0.00846738|0.00116939|0.00493908|-0.00130113|0.00331375|0.00109853|-0.00271972|-0.00000286|0.00000099|0.00000853|-0.00000046|0.00001230|-0.00000193|0.00001715|-0.00000200|0.00001657|-0.00001868|-0.00005951|0.00003695|-0.00000892|-0.00000005|-0.00000282|0.00002013|0.00000658|0.00000985|-0.00000892|0.00000943|0.00010936|0.00003565|-0.00003460|0.00003112|0.00155513|0.00044860|0.00047711|-0.00101511|0.00073560|0.00063226|-0.00113724|-0.02290319|0.07487519|0.00001711|-0.00002002|-0.00003398|-0.00022025|-0.00004695|-0.00032632|-0.00005955|0.00006553|-0.00000901|-0.00028329|-0.00017664|0.00098641|0.00278253|-0.00121926|0.00103412|0.00675113|-0.01937583|0.01601692|-0.00325616|-0.00179608|-0.00210060|0.00125960|0.00061033|0.00087857|-0.00055042|0.00007310|0.00101926|0.00044085|0.00041243|0.00490685|-0.02306801|0.03758393|-0.00624774|-0.10300701|0.10541628|-0.03372285|0.00000699|0.00002639|0.00001456|-0.00001573|0.00002279|0.00000567|-0.00001379|-0.00001840|-0.00001950|-0.00000945|0.00019678|-0.00009510|0.00001689|0.00003380|-0.00000852|-0.00002366|-0.00001448|-0.00000547|0.00000136|0.00006739|-0.00007927|-0.00006466|0.00000715|0.00012788|0.00029121|-0.00025123|0.00029541|0.00020446|0.00013364|-0.00012255|-0.00038839|-0.00007479|-0.00092641|0.11918824|0.00003237|-0.00004454|0.00006231|-0.00050467|0.00007567|-0.00022894|-0.00027003|0.00002616|0.00012417|-0.00075241|-0.00029762|0.00036151|0.00214909|0.00258983|-0.00082310|0.00789312|-0.01203512|0.01304696|-0.00223650|-0.00294664|-0.00066996|0.00025960|0.00129687|0.00125685|0.00149568|-0.00143036|-0.00114433|0.00221390|0.00455501|0.00787262|0.00892407|-0.00194702|-0.00669588|0.10271652|-0.30666741|0.08225619|0.00001551|0.00003198|-0.00003707|0.00001226|-0.00001412|0.00004076|-0.00008616|0.00001952|-0.00003835|0.00027255|0.00021473|-0.00010710|-0.00002759|0.00000278|-0.00002952|-0.00003842|0.00001374|-0.00000108|0.00006409|-0.00003927|-0.00013267|0.00000030|0.00014855|-0.00005800|0.00014533|-0.00040868|0.00034297|0.00014998|0.00024676|0.00009203|-0.00077269|-0.00079493|-0.00014676|-0.12165589|0.31740409|0.00003811|-0.00001447|0.00000719|0.00020961|-0.00028066|0.00029474|0.00025777|-0.00009780|-0.00001949|0.00041075|0.00015972|-0.00024763|-0.00303189|-0.00153609|0.00029141|-0.00037103|0.03136022|-0.01120986|0.00452236|-0.00094186|0.00550279|-0.00274022|0.00209815|0.00060648|0.00382546|-0.00228950|-0.00373141|0.00548268|0.00168381|0.01576918|0.01130964|-0.01258271|-0.00428170|-0.03682377|0.07954500|-0.07865350|0.00001524|0.00001322|-0.00000293|-0.00000880|-0.00003483|-0.00005557|0.00000595|0.00000216|0.00000674|-0.00018788|-0.00018612|0.00009024|0.00001794|-0.00004520|-0.00002190|0.00000895|-0.00002275|-0.00000903|-0.00002435|-0.00001129|-0.00001876|0.00035322|-0.00024853|-0.00016012|-0.00005920|-0.00005484|-0.00031715|-0.00012420|0.00016890|0.00012092|-0.00149801|-0.00134090|0.00014694|0.01841167|-0.09534362|0.07589241|
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|
56.4373 76.4004 120.4284 183.6444 230.3488 240.8988 284.9069 336.0555 349.4020 429.0465 476.5493 479.5076 503.6570 565.0017 610.0334 744.4262 789.7983 836.6760 882.6469 965.1214 977.1967 979.2610 990.6482 1016.3762 1024.0071 1045.9222 1056.1781 1075.7199 1094.3285 1109.2962 1156.9220 1207.3450 1244.6875 1265.8054 1295.2823 1298.0824 1352.2261 1390.3712 1396.8894 1412.3108 1430.0482 1489.4091 1493.0082 1535.8675 1545.7733 1571.0219 1573.9485 1630.5588 1637.0357 1642.2701 1682.1391 1822.8537 1897.6280 1941.3595 3167.7700 3204.9758 3210.9875 3258.0175 3268.4640 3274.6563 3281.6713 3314.2802 3329.7908 3378.4523 3379.7563 3403.8056
4.3699 3.7590 2.4414 3.1288 2.3392 1.2207 3.1446 3.3795 4.6403 3.0200 3.6811 3.4824 3.1767 3.7604 4.6863 4.2980 2.1307 1.5472 1.4316 6.4230 2.5674 3.0672 2.3222 2.1371 1.3890 2.0384 3.1666 1.7444 1.5164 1.9055 2.8028 1.5976 2.5779 1.6261 1.6709 1.6258 1.4435 2.0311 1.4584 2.7374 1.6215 1.7092 1.1567 1.3114 1.3244 1.5992 1.4884 1.0508 1.0933 1.0734 1.1464 8.0959 6.9237 10.1517 1.0844 1.0376 1.0646 1.0654 1.1021 1.0980 1.1041 1.1100 1.0899 1.0878 1.0929 1.0985
0.0082 0.0129 0.0209 0.0622 0.0731 0.0417 0.1504 0.2249 0.3338 0.3275 0.4925 0.4718 0.4748 0.7073 1.0275 1.4033 0.7831 0.6382 0.6571 3.5249 1.4445 1.7330 1.3427 1.3007 0.8581 1.3138 2.0812 1.1893 1.0700 1.3815 2.2103 1.3721 2.3531 1.5351 1.6516 1.6141 1.5552 2.3134 1.6767 3.2170 1.9538 2.2339 1.5191 1.8226 1.8645 2.3255 2.1725 1.6461 1.7262 1.7056 1.9112 15.8497 14.6896 22.5425 6.4111 6.2796 6.4672 6.6632 6.9367 6.9373 7.0060 7.1838 7.1198 7.3156 7.3554 7.4985
1.9287 0.4303 0.1464 3.7016 0.3366 2.2362 3.6141 1.4240 1.6541 5.1580 12.3101 2.3164 27.1364 11.6407 9.0713 1.3890 4.1228 43.0241 0.2674 8.2644 2.9078 26.0743 4.6059 12.4223 3.9743 2.9296 80.7846 8.6586 11.8769 6.7689 17.8127 0.9481 25.8589 14.9264 4.4609 6.7389 2.4510 69.9835 5.0861 2.9221 3.7927 1.8431 2.3142 9.9822 8.4619 7.8993 17.5430 3.6254 1.7530 2.7960 3.4166 6.5190 49.5565 125.1768 39.9213 35.3785 45.8741 28.9028 33.6138 49.5457 31.6441 40.1354 43.0381 1.7238 20.5287 17.1008
2.1476 4.3833 0.3674 1.7205 0.1275 0.5058 1.6353 1.7828 3.2404 0.9686 3.0872 2.6883 5.1469 2.9699 3.0367 1.7145 9.1777 3.0405 5.9547 12.5660 9.5246 1.2191 1.1488 9.5355 2.0010 6.1858 1.4087 2.6945 4.5150 5.8221 8.1527 1.9678 1.7432 5.3266 2.3535 10.5393 6.9950 21.2635 1.1057 10.7012 2.3045 6.0247 7.9668 2.9305 4.1101 4.2818 2.6378 18.7553 10.8885 12.8606 7.6900 26.7185 12.3439 58.1309 46.3578 92.7201 83.0651 96.9993 72.2073 98.0085 41.7345 80.0039 165.7365 110.4893 45.9823 114.2347
0.7481 0.7382 0.5717 0.7086 0.7040 0.6932 0.2459 0.7160 0.4927 0.7078 0.3935 0.6039 0.7279 0.4076 0.4402 0.7136 0.1135 0.6380 0.3547 0.1328 0.7470 0.6183 0.7082 0.3921 0.3484 0.4601 0.6725 0.7059 0.5664 0.6034 0.2807 0.4718 0.6859 0.7211 0.5101 0.6287 0.7345 0.7051 0.7329 0.1702 0.2259 0.6404 0.7302 0.7328 0.4765 0.7136 0.7291 0.7429 0.7333 0.7477 0.7485 0.1390 0.7489 0.1393 0.4631 0.0403 0.1193 0.2034 0.7498 0.2372 0.7492 0.7073 0.3471 0.3883 0.3943 0.1259
0.8559 0.8494 0.7275 0.8295 0.8263 0.8188 0.3947 0.8345 0.6602 0.8289 0.5647 0.7530 0.8425 0.5791 0.6113 0.8329 0.2038 0.7790 0.5237 0.2344 0.8552 0.7642 0.8292 0.5634 0.5168 0.6302 0.8042 0.8276 0.7232 0.7526 0.4383 0.6411 0.8137 0.8379 0.6756 0.7720 0.8469 0.8270 0.8459 0.2909 0.3686 0.7808 0.8441 0.8458 0.6454 0.8329 0.8433 0.8525 0.8461 0.8556 0.8562 0.2440 0.8564 0.2445 0.6331 0.0774 0.2132 0.3380 0.8570 0.3834 0.8566 0.8286 0.5153 0.5594 0.5655 0.2236
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 6 6 7 7 6 6 6 7 7 6 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 14.00307 14.00307 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
912.83853 2968.40969 3090.79668
0.99987 -0.01473 0.00620 0.01414 0.99614 0.08660 -0.00745 -0.08650 0.99622
1
0.09488 0.02918 0.02802
1.97707 0.60798 0.58391
81.20 109.92 173.27 264.22 331.42 346.60 409.92 483.51 502.71 617.30 685.65 689.90 724.65 812.91 877.70 1071.06 1136.34 1203.79 1269.93 1388.59 1405.97 1408.94 1425.32 1462.34 1473.32 1504.85 1519.60 1547.72 1574.49 1596.03 1664.55 1737.10 1790.83 1821.21 1863.62 1867.65 1945.55 2000.43 2009.81 2032.00 2057.52 2142.93 2148.11 2209.77 2224.02 2260.35 2264.56 2346.01 2355.33 2362.86 2420.22 2622.68 2730.26 2793.18 4557.71 4611.25 4619.89 4687.56 4702.59 4711.50 4721.59 4768.51 4790.83 4860.84 4862.72 4897.32
0.216233
0.226296
0.227240
0.180092
-527.348848
-527.338786
-527.337841
-527.384990
1.581385D-04
MUNgauss
RevisionA2.1
retrievium
02-Nov-2022
GDB_13 Smiles: CC1CCN1N1C=CC=NN=C1
RHF
6-31G(d)
(6D,10F)
C1
164.106196
|X|Y|Z|
16.990553 19.127421 38.425208
23.200288
11
|36.858105|
|12.583378|36.858105|
|7.174273|12.340404|36.858105|
|5.515753|8.997427|12.369905|36.858105|
|7.562024|13.018921|9.179772|12.983449|53.358707|
|5.772348|7.732332|5.638761|7.540087|18.717123|53.358707|
|4.475188|5.961541|4.766231|6.233290|10.723285|18.499215|36.858105|
|3.653662|4.376676|3.599288|4.357349|7.132033|10.847682|14.389344|36.858105|
|3.507856|3.855343|3.124409|3.616767|6.148663|9.085276|7.806855|12.953289|36.858105|
|3.592772|3.789828|3.080211|3.562474|6.233676|9.081689|6.306371|7.735417|15.138052|53.358707|
|3.783758|4.081921|3.405980|4.136041|7.366815|10.880740|6.432755|6.549795|8.265358|18.740495|53.358707|
|4.588154|5.276923|4.336490|5.631026|11.088660|18.417984|8.023940|6.596002|6.692235|11.226492|20.763037|36.858105|
|17.537540|8.848855|6.291061|4.593966|7.533667|6.093531|3.776080|3.185557|3.047310|4.164105|4.273126|3.659505|0.500000|
|17.556030|8.866555|5.363453|4.694675|9.148957|8.218800|4.663246|3.958522|3.985208|5.629807|5.704724|4.898862|0.301069|0.500000|
|17.566773|8.863274|6.660170|5.278991|9.409582|7.060268|3.937064|3.264639|3.194680|4.605887|5.040302|4.502619|0.299943|0.300965|0.500000|
|8.866180|17.473707|8.755888|7.224750|12.237034|9.708329|6.501692|4.792746|4.050758|5.136300|5.242986|4.747055|0.213540|0.211808|0.173447|0.500000|
|5.709833|8.462865|17.620578|8.481377|8.653199|6.216961|4.220847|3.295214|2.830660|3.718552|3.998743|3.589735|0.155254|0.124634|0.143360|0.215966|0.500000|
|6.847470|8.668612|17.600083|8.673328|9.843854|6.454296|3.921101|3.099599|2.795369|3.851572|4.312576|3.966665|0.170142|0.139766|0.204219|0.173306|0.299139|0.500000|
|4.562504|7.075301|8.684667|17.532580|11.998723|9.291560|6.840026|4.701608|3.672434|4.716458|5.293838|5.048227|0.110823|0.112763|0.117051|0.189358|0.214685|0.173145|0.500000|
|4.557745|6.276624|8.408980|17.590237|12.045884|8.361373|5.102354|3.820685|3.279376|4.519824|5.428248|5.355853|0.107412|0.110329|0.129654|0.143413|0.178000|0.211780|0.299847|0.500000|
|4.240937|5.985164|5.212589|7.005047|9.984916|12.288310|17.740133|9.106562|5.565292|6.343403|6.563151|5.930955|0.102704|0.116580|0.103385|0.190255|0.133746|0.114385|0.250983|0.152470|0.500000|
|3.144527|3.734804|3.209208|3.798363|5.775190|7.721127|9.176202|17.735114|8.675449|7.754730|6.674495|4.874641|0.078598|0.092938|0.078356|0.115941|0.084357|0.077037|0.117891|0.093689|0.219642|0.500000|
|3.141862|3.350321|2.748836|3.067361|5.043711|6.784166|5.772453|8.758025|17.655716|13.148712|7.975931|4.896527|0.078003|0.099685|0.079240|0.099516|0.070601|0.068905|0.087037|0.077579|0.126411|0.210569|0.500000|
|4.351984|4.957304|4.418187|5.888775|10.533283|12.361982|6.026896|4.957505|4.890481|7.925900|13.002329|17.707745|0.097090|0.122732|0.125607|0.118578|0.099976|0.116902|0.139386|0.171311|0.139565|0.110076|0.107016|0.500000|
526.988943
-2649.654739
958.300616
-72.332182
-1236.697362
709.132278
-527.565084
2.001093
402FFFFFFFFFFFFE
41A98850DFFFFFFE
414291AF2E8BA2E7
40D95C0000000000
C010000000000000
41BD64E460000002