Version2.5
2022-09-08T13:07:58Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
02-Jun-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: C=C1C2=NN=CC2C2NC12C#C
RHF
6-31G(d)
(6D,7F)
C=C1C2=NN=CC2C2NC12C#C
C1[X(C9H7N3)]
51
C1
194
C=C1C2=NN=CC2C2NC12C#C
C=C1C2=NN=CC2C2C1(N2)C#C
C=C1C2=NN=CC2C3NC13C#C
InChIKey=QGCLNOMBCATKMG-UHFFFAOYSA-N
InChI=1S/C9H7N3/c1-3-9-5(2)7-6(4-10-12-7)8(9)11-9/h1,4,6,8,11H,2H2
InChI=1/C9H7N3/c1-3-9-5(2)7-6(4-10-12-7)8(9)11-9/h1,4,6,8,11H,2H2
C=C1C2=NN=CC2C2NC12C#C
C01[X(C9H7N3)]
51
C1
194
C=C1C2=NN=CC2C2NC12C#C
CC[C@@]12N[C@@H]1[C@H]1[C@@H]([C@H]2C)NNC1
CC[C@@]12N[C@@H]1[C@@H]3CNN[C@@H]3[C@H]2C
InChIKey=VJDXGQGCHKOTFH-OKNNCHMLSA-N
InChI=1S/C9H17N3/c1-3-9-5(2)7-6(4-10-12-7)8(9)11-9/h5-8,10-12H,3-4H2,1-2H3/t5-,6-,7-,8-,9+/m1/s1
InChI=1/C9H17N3/c1-3-9-5(2)7-6(4-10-12-7)8(9)11-9/h5-8,10-12H,3-4H2,1-2H3/t5-,6-,7-,8-,9+/m1/s1
5.075254382873D+02
-2.464681498768D+03
639.5812386615
-508.0290462
1-A
1766.3480
41
153
194
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.59211 -15.58895 -15.58761 -11.31424 -11.30000 -11.28232 -11.27960 -11.26373 -11.26111 -11.25400 -11.24726 -11.24334 -1.35607 -1.32009 -1.13592 -1.08393 -1.06799 -1.03826 -0.93281 -0.89004 -0.84888 -0.79697 -0.75518 -0.73399 -0.71554 -0.67926 -0.65327 -0.63220 -0.60841 -0.58658 -0.54769 -0.54367 -0.52891 -0.48893 -0.45260 -0.43884 -0.43485 -0.41683 -0.40951 -0.37722 -0.34353
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.09481 0.15769 0.19055 0.19482 0.22487 0.24839 0.25694 0.27231 0.28122 0.28655 0.29321 0.30554 0.33287 0.35730 0.39181 0.40290 0.42441 0.45968 0.46300 0.51459 0.52564 0.54926 0.57633 0.58418 0.61175 0.64700 0.67330 0.72506 0.73326 0.75600 0.76828 0.77300 0.77716 0.78936 0.83162 0.83806 0.86349 0.87057 0.88614 0.88949 0.90596 0.91683 0.91926 0.93552 0.95367 0.97654 0.98131 0.99237 1.01993 1.03225 1.04878 1.05916 1.07227 1.09064 1.10170 1.12349 1.12861 1.13579 1.14381 1.15926 1.18111 1.19443 1.20317 1.22263 1.23845 1.27368 1.28950 1.33408 1.35433 1.41912 1.43493 1.51989 1.52988 1.56380 1.57228 1.61080 1.63142 1.64756 1.69065 1.73960 1.76138 1.78583 1.79482 1.81679 1.84202 1.86055 1.88502 1.92646 1.94198 1.96860 1.98086 2.00373 2.03951 2.08707 2.10437 2.12508 2.14394 2.15135 2.21567 2.23917 2.26368 2.27543 2.30004 2.32972 2.36395 2.38409 2.41782 2.42432 2.47338 2.49206 2.50566 2.54099 2.55044 2.58952 2.63427 2.67882 2.69836 2.71781 2.72385 2.77843 2.80837 2.84692 2.87123 2.89932 2.91351 2.94890 2.98984 2.99757 3.00549 3.04944 3.07975 3.12193 3.14511 3.20755 3.22120 3.29213 3.34355 3.39089 3.49769 3.61892 3.83168 4.18330 4.35129 4.52672 4.55130 4.57737 4.62392 4.72494 4.74090 4.83325 4.95933 5.07946 5.31784
11.92774
-4.6738 -3.1721 -2.8661
6.3341
|XX|YY|ZZ|XY|XZ|YZ|
-70.7406 -61.4867 -70.8011 -5.6681 -5.4671 -0.6066
|XX|YY|ZZ|XY|XZ|YZ|
-3.0645 6.1894 -3.1250 -5.6681 -5.4671 -0.6066
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-94.0571 -5.8800 -2.3806 -3.4796 -24.9494 -14.2799 2.5252 -6.3476 -0.9863 1.8721
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1490.2548 -523.9663 -167.2359 -29.0438 -0.2620 -23.6674 -10.3979 -13.5668 -3.4081 -363.4841 -316.6215 -125.3903 -1.4376 -15.3750 4.7934
0
|0.77305973|-0.09542633|0.96327118|-0.07714460|0.00098888|0.15135303|-0.21964586|0.18754476|0.01406280|0.64060585|0.19133057|-0.58123015|-0.01554200|-0.20907347|0.96580006|0.01537400|-0.01619593|-0.06336395|-0.04318200|0.02998585|0.19704153|-0.00842252|0.01708013|0.00450697|-0.24388902|0.02275078|0.02382732|1.04305008|0.03562952|-0.00222908|-0.00428858|0.06302176|-0.12387965|-0.01974446|0.05674662|0.57981276|0.00069186|-0.00111611|0.00544337|0.02600536|-0.01142628|-0.08395666|0.18291083|0.18071688|0.35928659|0.00215717|-0.00812500|-0.00171530|-0.03433127|-0.00130732|-0.01337502|-0.51287454|-0.19200139|-0.22217698|0.69947075|-0.00024005|-0.00146100|-0.00049903|0.00861130|0.01506333|0.01510602|-0.12751342|-0.18559780|-0.11056440|0.09907196|0.41848879|-0.00043103|-0.00122959|0.00021783|-0.00244003|0.01037289|-0.00149586|-0.20232211|-0.13074400|-0.19547840|0.24034040|0.20047151|0.26572219|-0.00073933|0.00096146|0.00077376|0.00050135|-0.00116510|-0.00672930|-0.09802616|0.02246598|-0.01472023|-0.13688324|0.01231508|-0.01571951|0.51484915|0.00108059|-0.00140018|-0.00020560|-0.00605948|0.00670997|-0.00671786|0.04726434|-0.00522146|0.01518413|0.09607278|-0.13901904|-0.00904353|0.13537792|0.64357070|0.00204840|0.00035595|-0.00035490|-0.00157585|-0.00871118|0.00826902|-0.01200487|0.00943846|0.01357051|0.02025094|-0.03429267|-0.08034077|0.16337350|0.25317555|0.23750249|-0.00144869|-0.00016975|0.00005006|0.00039944|-0.00138522|0.00046277|-0.02415675|0.04916834|0.00379618|0.00047821|0.02333486|0.00322947|-0.25191460|-0.22442910|-0.12621442|0.66297339|0.00148251|0.00113515|-0.00004648|-0.00110311|-0.00624336|-0.00335302|0.02276234|-0.03760037|-0.00319227|0.03878309|-0.08051925|-0.02895298|-0.17230203|-0.46713897|-0.19638426|-0.04604743|0.95260192|-0.00013428|-0.00017589|-0.00005520|0.00069023|-0.00222375|-0.00070846|-0.00083961|-0.00594403|0.00620245|0.01388504|-0.03264916|-0.00487706|-0.11249380|-0.21265990|-0.17670983|0.12041579|0.29095771|0.34553550|-0.00613350|-0.00131449|0.00083277|-0.00359131|0.02690163|0.01241069|-0.09433241|0.02189951|0.01858517|-0.01639264|-0.02191163|-0.02349614|-0.03288008|-0.02604434|-0.04188956|-0.20820093|0.01881954|-0.02487553|0.63758029|0.00046427|0.00139185|-0.00080181|0.00819377|-0.01641159|-0.01006859|0.01933945|-0.19884090|-0.04689872|-0.02523325|-0.01564046|-0.02994782|-0.02635906|-0.00513830|-0.02032022|0.05034723|-0.10641139|0.01640335|0.02336953|0.51201105|0.00077977|0.00048844|0.00051066|0.00252948|-0.00803793|0.00826215|0.01510581|-0.02556914|-0.11213576|-0.03919314|-0.02593640|0.00602515|-0.01951873|-0.03143471|0.01016954|-0.02664876|0.01124476|-0.10293669|0.01949463|0.04722873|0.61839259|-0.00352010|-0.00358305|0.00134900|0.00923433|0.00433006|-0.00917710|-0.00697061|-0.02343814|-0.00780912|0.00091063|0.00212468|0.00457631|-0.00217253|0.00246764|-0.00228056|-0.01573789|-0.01471805|0.00516276|-0.18590220|-0.06505422|0.03286262|0.52931197|-0.00518661|-0.00125986|0.00037323|0.01399713|-0.03099323|-0.02263985|-0.03231494|-0.02792160|0.01414068|-0.00313959|-0.00060358|-0.01071087|0.00713496|-0.00597380|0.00610436|0.00591121|0.01342508|-0.01134470|-0.05067490|-0.12415503|0.01432609|0.12491212|0.67641483|-0.00045389|-0.00119198|0.00016948|0.00132117|0.00239613|-0.00362631|-0.00945279|-0.00552497|0.00994935|-0.00202007|-0.00161954|-0.00455676|-0.00475104|-0.00166460|-0.00539491|0.00024333|-0.01141979|0.00727431|0.02497232|0.01421374|-0.09119168|-0.08387749|0.19365314|0.53791676|-0.00084945|-0.00159207|-0.00003680|0.00846103|0.00222835|0.01569166|-0.00195609|-0.00079235|0.00122472|-0.00008303|-0.00044035|0.00116286|0.00188599|-0.00046390|0.00124331|0.00179613|0.00374045|-0.00244355|0.00671002|-0.00571140|0.03577401|-0.05404583|-0.01632190|0.05249399|0.41940241|-0.00290672|0.00095761|0.00068157|0.00764574|-0.02423201|0.03420479|-0.00072952|-0.00079028|0.00228023|-0.00006746|-0.00035877|0.00027619|-0.00078363|-0.00026489|0.00025047|0.00141029|0.00057151|-0.00129360|0.00769241|0.00001704|0.01810901|-0.05096213|-0.08398181|-0.00326404|0.19782762|0.46272853|0.00236419|0.00085750|-0.00020929|-0.00393829|0.00832342|-0.00021558|-0.00039477|-0.00050834|-0.00189427|0.00071469|0.00052388|0.00104447|0.00151604|0.00002959|0.00098277|-0.00117679|0.00033541|0.00043754|0.00785431|0.00079062|-0.01680226|0.04657457|-0.06921649|-0.26941784|-0.11154223|-0.17313321|0.51065347|0.01835990|0.01176953|-0.00237557|-0.13989526|-0.05156097|0.00645453|-0.04103026|-0.03408638|0.00445619|-0.00030400|0.00307803|0.00338998|-0.00350140|0.00214833|-0.00375867|-0.00038757|-0.00435220|0.00538990|-0.03780937|0.01983215|-0.00641865|-0.13477573|0.06736741|0.05577872|-0.11110320|0.04482965|-0.07268694|0.75833325|-0.01378144|-0.02809347|0.00220707|-0.06401272|-0.18473956|-0.00173580|-0.01645891|0.00192853|-0.00052898|0.00359716|-0.00034395|0.00048900|-0.00099039|-0.00198421|-0.00105667|0.00096349|-0.00305965|0.00108109|-0.00280594|0.00739716|-0.00328755|0.08629454|-0.16085738|-0.08563830|-0.00867975|-0.10136303|0.10560238|0.00041236|0.58077069|-0.00231046|-0.00027768|0.00614762|0.00579472|0.00048468|-0.07789661|0.00024062|0.00186509|0.00870672|0.00148479|-0.00052080|-0.00122114|-0.00129959|0.00043053|-0.00013776|-0.00056221|-0.00086226|0.00010104|0.01438699|-0.00314311|-0.00112684|0.01677667|-0.03592848|-0.03103013|-0.02338757|0.08043504|-0.12209421|0.03113973|-0.03300510|0.29046277|0.00083589|0.00151998|-0.00029906|-0.01919241|-0.00606567|-0.00039870|-0.00153093|-0.00218927|-0.00055984|-0.00030942|0.00034857|0.00044834|0.00035740|0.00018250|-0.00012218|-0.00083672|0.00025907|-0.00005350|0.00022869|-0.00080760|-0.00008967|-0.02454296|0.00730851|-0.01196653|-0.01976408|0.01200877|-0.00000472|-0.32641448|-0.03109541|-0.03712384|1.64962510|-0.00022495|-0.00004820|0.00013844|-0.02980251|0.00681239|-0.00355849|-0.00189903|-0.00700875|-0.00060048|-0.00142280|0.00084266|0.00053549|0.00057239|0.00075490|0.00009840|-0.00090451|0.00097473|-0.00095993|0.00167612|-0.00167721|0.00127292|0.01822850|0.00196127|0.01017777|0.01940198|-0.00388101|-0.00131696|-0.02662798|-0.08952017|-0.00340957|0.09176330|0.13397964|0.00013794|0.00038195|-0.00019827|-0.00057784|-0.00301514|0.00108901|0.00220890|-0.00001741|0.00034881|-0.00002143|0.00002115|-0.00005062|0.00105795|0.00019953|0.00081383|-0.00033880|0.00080254|-0.00148311|0.00415572|-0.00320690|0.00161544|0.01930772|0.01265750|0.00178417|-0.04222400|0.00214329|-0.00575438|-0.03119758|-0.00610564|-0.07669044|0.21857132|0.00827799|0.14487256|-0.00062536|-0.00005545|0.00057513|0.00024009|0.00516901|-0.00093325|-0.00057083|-0.00060915|-0.00001583|-0.00014486|-0.00012313|0.00003783|-0.00072838|0.00014478|-0.00047376|0.00056936|-0.00067723|0.00063331|-0.00091431|0.00153642|-0.00101127|0.00253983|-0.00590858|0.00150618|0.00000627|-0.00255039|-0.00195506|-0.00781869|0.00405866|0.00016758|-1.26709310|-0.07214526|-0.17128912|1.72685974|-0.00007046|-0.00002966|-0.00016033|0.00064673|-0.00141418|0.00016587|0.00050813|0.00028131|0.00000801|-0.00012876|-0.00005732|-0.00004443|0.00001201|0.00007247|0.00006365|-0.00004488|0.00000366|-0.00000088|-0.00013176|0.00019808|0.00002448|-0.00030845|-0.00060592|-0.00033302|0.00015985|0.00041088|0.00026447|0.00048011|0.00933977|0.00066947|-0.07193200|-0.05334369|-0.01034160|0.09738697|0.08007619|0.00014078|-0.00023223|0.00033869|0.00008236|0.00123567|0.00024761|-0.00019409|-0.00012327|-0.00004380|-0.00001876|-0.00003436|0.00009575|-0.00013879|0.00004141|-0.00009954|0.00009339|-0.00013253|0.00017130|-0.00050085|0.00052854|-0.00014750|-0.00087675|-0.00191611|0.00037431|0.00165489|0.00001667|0.00093744|-0.00291558|0.00136934|0.00952551|-0.16969891|-0.01043775|-0.07505218|0.23200253|0.01253405|0.10345287|-0.18103460|-0.15394020|0.01955964|0.01487859|0.01521474|-0.00134394|0.00036042|0.00019712|-0.00127515|0.00044407|-0.00000683|0.00023223|-0.00021902|-0.00021731|0.00005141|0.00012243|-0.00011523|0.00003081|0.00027840|-0.00010445|-0.00006275|0.00057046|0.00066588|0.00013923|-0.00005983|-0.00012648|-0.00028434|-0.00131044|0.00239233|0.00173120|-0.00039379|0.00000108|-0.00000841|0.00042691|-0.00024020|0.00000018|0.17789024|-0.14684095|-0.27334439|0.02073366|-0.02209728|-0.02299472|0.00301611|-0.00097721|0.00094052|-0.00034350|0.00034121|-0.00002688|0.00003105|0.00052208|0.00012704|0.00019416|-0.00021879|0.00028460|-0.00004285|-0.00025583|-0.00000019|0.00002515|-0.00079579|-0.00095025|0.00000880|0.00014963|-0.00066205|0.00055837|0.00380572|-0.00087610|-0.00072219|0.00048200|0.00012591|0.00008045|-0.00041320|0.00009367|-0.00004239|0.16177693|0.28831019|0.01871306|0.02199087|-0.04876184|0.00023699|-0.00159533|0.00642622|-0.00193918|-0.00037593|-0.00958323|-0.00062968|0.00079209|0.00020657|-0.00030251|-0.00040495|0.00026375|-0.00002300|-0.00030816|0.00001215|0.00061670|-0.00037012|0.00029656|0.00161256|0.00139987|0.00078684|-0.00154761|-0.00372520|-0.00017656|0.00184463|0.00209792|0.01387472|-0.00001443|0.00037639|0.00004634|0.00004488|-0.00008021|-0.00003015|-0.02099623|-0.02287068|0.03210680|-0.37394232|0.04330610|0.04011881|-0.00844730|0.00060282|0.00205750|0.00187521|0.00127173|0.00182975|-0.00005789|-0.00014515|-0.00010252|0.00003616|0.00010796|-0.00006037|-0.00004500|0.00028081|0.00005371|-0.00057842|0.00009300|-0.00021309|-0.00038831|-0.00005956|-0.00000232|0.00008053|0.00045598|-0.00015668|0.00007760|-0.00126743|-0.00106269|0.00024390|-0.00022807|-0.00006672|0.00010149|-0.00023471|0.00003761|-0.01175807|0.00407482|0.00220889|0.39278639|0.03636927|-0.07641253|-0.00430049|0.03638674|0.00124402|-0.00418816|-0.00117129|-0.00490875|-0.00012598|0.00052507|0.00018141|0.00018714|0.00031512|-0.00012285|-0.00016832|0.00017600|-0.00033180|0.00001215|0.00120993|-0.00007558|-0.00019124|0.00030339|0.00031591|0.00004785|-0.00013035|-0.00006583|-0.00000036|0.00018132|0.00132479|-0.00006136|0.00049458|-0.00077085|-0.00003275|-0.00061816|0.00032694|0.00002583|-0.02569217|0.00934337|0.00335892|-0.04828365|0.07008990|0.04020403|-0.00441531|-0.05140991|0.00185259|-0.00225051|0.00810092|0.00106163|0.00092447|0.01489603|0.00143820|-0.00091850|-0.00004420|0.00025476|0.00027307|-0.00094318|0.00048147|0.00048644|0.00027900|-0.00121013|0.00076990|-0.00092272|-0.00108572|-0.00043428|-0.00006009|0.00058702|0.00204645|-0.00002091|-0.00096728|-0.00099776|-0.00870689|0.00025121|-0.00038344|0.00001791|-0.00030577|0.00026158|-0.00032153|0.00225865|-0.00061880|0.00457033|-0.04466103|0.00544104|0.03466134|-0.00034037|-0.00000598|0.00011131|0.00025360|0.00129386|0.00055596|-0.00561079|-0.00036960|-0.00335069|0.00155507|-0.00194318|-0.00406028|0.01624359|-0.01929244|-0.00166466|-0.16901155|0.15470498|0.02958795|-0.00259560|0.02013230|0.00928377|0.00049621|0.00071754|-0.00053792|-0.00002338|-0.00035302|0.00057290|-0.00047580|-0.00001908|-0.00007453|0.00004798|0.00004976|0.00025396|-0.00014879|-0.00002262|-0.00003397|-0.00000155|0.00000283|0.00004470|-0.00006135|0.00009932|-0.00011521|0.16051209|0.00001735|0.00007633|0.00002650|0.00008446|0.00042493|0.00008141|-0.00278496|-0.00005801|-0.00141806|-0.00102035|-0.00031689|-0.00617891|0.01618426|-0.02632451|-0.00395782|0.14328852|-0.26862151|-0.05775072|-0.00171872|0.00519292|-0.00044909|0.00100275|-0.00056221|0.00029764|-0.00012368|0.00007377|0.00000378|0.00012324|-0.00000127|0.00005731|0.00001144|-0.00000068|-0.00005086|0.00003801|0.00001519|0.00001181|-0.00002105|0.00001699|-0.00002489|-0.00000091|0.00002250|-0.00000132|-0.15507368|0.29002575|-0.00010515|-0.00008935|0.00003581|-0.00018261|0.00104933|0.00085435|-0.00433868|-0.00324206|-0.00145808|0.00044860|-0.00798658|0.01254330|0.00958698|-0.00870344|-0.00866914|0.02821034|-0.05835943|-0.06281950|-0.00558957|0.00763898|0.00746676|-0.00056927|0.00099604|-0.00036435|0.00018395|0.00008746|-0.00017494|-0.00024812|-0.00013756|-0.00000924|0.00008438|0.00020231|0.00007799|-0.00003759|-0.00000589|-0.00001379|-0.00002642|0.00006877|0.00010455|-0.00000295|0.00000043|-0.00022382|-0.02959611|0.06939679|0.05222371|0.00030031|0.00029522|-0.00019147|-0.00063730|0.00026866|0.00003501|-0.00059231|0.00037653|0.00553171|-0.00311124|0.00473181|-0.00237231|-0.00612904|-0.00708470|0.00404237|0.00281304|-0.00003898|-0.03578425|-0.05155734|0.00270636|-0.01407124|0.00149533|0.00025271|0.03259848|-0.00522736|-0.00489687|0.00171252|0.00208590|0.00034975|-0.00088188|0.00003035|0.00002312|-0.00004581|-0.00008445|-0.00000093|-0.00009402|-0.00001518|0.00005466|0.00008334|-0.00000201|-0.00002535|-0.00003000|-0.00021573|-0.00004669|0.00218106|0.06060051|0.00043347|-0.00019873|0.00026965|-0.00033608|-0.00100371|0.00212347|-0.00138054|0.01209961|-0.03611486|-0.00597987|-0.01026924|0.00489090|0.00548214|0.00114832|-0.00494565|-0.00048986|0.00125158|0.01641260|0.00316663|-0.05475195|0.00991108|0.00083460|0.00163355|0.02340931|-0.00452528|-0.00232058|0.00129567|0.00002800|0.00051331|-0.00018980|0.00013747|0.00005204|-0.00011421|-0.00007183|-0.00004573|-0.00001404|-0.00003019|0.00003419|0.00019088|-0.00000532|-0.00009402|-0.00037279|0.00008428|0.00000312|-0.00089715|0.00197971|0.05110032|0.00026459|-0.00037811|0.00013618|-0.00005570|-0.00072589|0.00048610|-0.00119546|0.00226338|-0.01179402|0.00014989|-0.00221250|0.00031257|-0.00132386|0.00079156|0.00099891|-0.00117558|-0.00060382|-0.01023808|-0.00435351|0.01582682|-0.32993344|-0.00115820|-0.00024326|-0.01074044|0.00206105|0.00211763|0.00031592|0.00014576|-0.00027844|-0.00036106|-0.00000497|-0.00011422|-0.00004856|0.00015236|-0.00000381|0.00004179|0.00000554|-0.00001584|0.00005069|0.00002092|-0.00005252|-0.00007010|-0.00107651|-0.00006243|0.00037887|0.00675720|-0.01600848|0.35987419|0.00114697|0.00085677|-0.00028233|-0.00271988|0.00058789|0.00239140|-0.00510012|0.00130431|0.00467583|-0.00087793|-0.00096697|-0.00268821|-0.00054043|-0.00132147|-0.00076384|0.00186471|-0.00130225|0.00082767|-0.00467413|-0.02290668|-0.01387253|-0.10218817|-0.10286734|-0.04929662|-0.00195535|0.00361823|0.00006974|0.01052745|0.01729634|0.01323744|0.00239578|-0.00010727|-0.00124571|-0.00053568|-0.00035754|-0.00014080|-0.00016813|0.00023184|-0.00043134|0.00009334|-0.00007703|0.00026221|-0.00048595|0.00003879|-0.00003512|0.00139239|0.00148350|0.00020854|0.10001886|-0.00075749|-0.00062351|0.00019217|0.00180045|-0.00036431|-0.00240340|-0.00174536|-0.00053830|0.00063856|-0.00019013|-0.00043090|-0.00057502|-0.00001576|-0.00000622|-0.00009417|-0.00013425|-0.00038714|0.00032799|0.00039279|-0.00373468|-0.00309004|-0.09750944|-0.27073534|-0.12260750|0.00758243|0.00986928|0.00562896|-0.01244781|-0.01519545|-0.01072757|-0.00184693|0.00159718|0.00073783|0.00056342|0.00034375|0.00037899|0.00014275|-0.00017943|0.00031835|0.00000969|-0.00002139|-0.00017915|-0.00012904|0.00002093|-0.00000322|-0.00008955|0.00008461|0.00036208|0.10349280|0.27995592|0.00015788|0.00033137|-0.00000831|-0.00080169|0.00126607|0.00146734|0.00304919|0.00080759|-0.00128035|0.00029756|0.00080649|0.00141050|0.00030344|0.00037834|0.00016954|-0.00057397|0.00026777|-0.00030547|0.00176749|0.01073888|0.00733324|-0.04497302|-0.12010898|-0.12240160|-0.00868077|-0.03479274|-0.02138636|0.00514654|0.00779887|-0.00111617|0.00035227|-0.00097317|0.00002156|0.00035902|0.00007645|0.00002720|-0.00006207|0.00009715|-0.00017729|-0.00003836|0.00004772|0.00005996|0.00006891|-0.00002049|0.00002011|-0.00077923|-0.00064387|0.00075685|0.04584224|0.13296096|0.13163600|0.00081922|0.00085766|0.00010010|-0.00215841|0.00001566|-0.00416327|-0.00017563|0.00142517|0.00021169|0.00027261|-0.00037821|0.00018905|-0.00022625|0.00008232|-0.00024536|0.00080252|-0.00025483|0.00000928|0.00066228|0.00029162|0.00519235|-0.01436879|-0.01209498|-0.00656968|-0.24322581|-0.21228649|0.13059757|0.01501164|0.02447771|-0.01742970|0.00239026|0.00178404|0.00143085|-0.00059639|-0.00047701|0.00008218|-0.00003596|0.00014299|0.00048294|-0.00000934|0.00001461|-0.00024594|-0.00015479|0.00001093|0.00003117|-0.00114167|-0.00081682|0.00058781|0.00183170|0.00083178|-0.00140921|0.24034132|-0.00129101|-0.00043659|0.00022569|0.00345025|-0.00222897|0.00578176|0.00056209|-0.00080293|-0.00067983|0.00010908|0.00010397|0.00019935|0.00032806|0.00027720|0.00027443|-0.00085154|0.00012092|-0.00022340|-0.00021803|0.00055800|-0.00452408|0.01652745|0.01487697|-0.01046336|-0.19151590|-0.25688670|0.11981495|-0.02500790|-0.02164542|0.00488116|-0.00097933|0.00227033|-0.00222717|0.00005157|0.00008410|-0.00046192|0.00009034|-0.00023505|-0.00074312|0.00010918|-0.00003576|0.00038290|0.00011925|0.00001661|-0.00000264|0.00114487|0.00075644|-0.00067169|0.00093129|0.00043758|0.00091773|0.19637397|0.26283446|-0.00027320|-0.00013625|0.00008776|0.00028626|-0.00161889|-0.00100956|-0.00009889|0.00007191|-0.00080562|0.00011671|-0.00049496|0.00050630|0.00018188|0.00034781|-0.00003946|-0.00029061|-0.00045148|0.00005022|-0.00300725|0.00049958|-0.00479552|0.02443192|0.02932432|-0.01943322|0.07628421|0.07365098|-0.07641480|0.00786060|0.01208192|-0.01398222|0.00056348|0.00087751|0.00260346|0.00018845|-0.00039649|-0.00018844|0.00003435|-0.00015875|-0.00003434|0.00005639|0.00002848|0.00005555|0.00004209|0.00004114|0.00002607|0.00128788|0.00079069|-0.00016628|0.00114792|-0.00179377|0.00378227|-0.10874034|-0.11263831|0.10984661|0.00002292|0.00002070|0.00000477|-0.00006627|-0.00013630|0.00004172|-0.00004674|-0.00002029|-0.00001144|0.00008154|0.00005263|0.00002566|0.00008682|-0.00001641|0.00004417|-0.00007953|0.00007855|-0.00006192|0.00010256|-0.00012945|0.00007740|0.00005434|0.00030092|-0.00012507|-0.00004899|0.00017404|0.00016328|0.00043046|-0.00073128|-0.00082728|0.00392255|-0.00013794|-0.00010894|-0.45148288|-0.02524448|-0.05948139|0.00002505|0.00001435|-0.00000472|-0.00000461|-0.00007736|-0.00003070|0.00001711|-0.00000970|0.00000513|-0.00000421|0.00000599|-0.00000988|-0.00002545|0.00004965|-0.00002622|-0.00003852|0.00006631|-0.00007185|0.44705383|-0.00008157|-0.00006478|0.00000746|0.00110157|-0.00031926|0.00014028|-0.00003871|0.00033514|0.00004098|0.00011559|-0.00003506|-0.00002637|-0.00005546|-0.00006619|-0.00002448|0.00007540|-0.00005573|0.00007392|-0.00005243|0.00007115|-0.00011049|-0.00065647|-0.00002759|-0.00047728|-0.00079338|0.00017832|0.00014637|0.00002739|0.00640540|0.00002464|0.00040001|0.00687951|-0.00019055|-0.02577649|-0.03574953|-0.00274772|0.00001292|-0.00000743|-0.00002667|-0.00008732|-0.00000948|-0.00001399|0.00000453|-0.00000397|-0.00001278|-0.00000034|0.00000685|0.00000954|0.00006481|-0.00009259|0.00004386|-0.00000011|-0.00006516|-0.00002544|0.02574007|0.02262040|-0.00002387|0.00004348|-0.00007876|-0.00010793|0.00003286|0.00002871|-0.00013083|-0.00000556|0.00002635|0.00002356|0.00000778|-0.00001982|-0.00005093|-0.00001694|-0.00005088|0.00002132|-0.00002814|0.00006986|-0.00015426|0.00011817|-0.00007970|-0.00084693|-0.00043222|-0.00003789|0.00150085|-0.00009101|0.00018981|-0.00103818|0.00004421|0.00555432|0.00006537|-0.00020322|0.00598649|-0.05964563|-0.00270138|-0.03931553|0.00001605|0.00000132|0.00001790|-0.00001684|-0.00002839|0.00008230|-0.00001166|-0.00000176|0.00000134|0.00002064|0.00000657|-0.00000009|0.00009348|-0.00007205|-0.00000905|-0.00011150|0.00015755|-0.00008880|0.06039728|0.00316872|0.02772344|
157.06400
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
94.3836 140.2493 168.1929 212.1281 275.1572 294.6338 418.6957 458.8986 508.3917 559.9977 584.7467 650.7377 653.3444 712.6693 777.7252 799.7517 814.2770 835.1811 841.9047 880.1619 956.9979 980.5227 996.1036 1040.1109 1049.2527 1087.3547 1096.9351 1111.4240 1137.6709 1188.0911 1220.5874 1250.5686 1309.5877 1379.1051 1397.7965 1417.0830 1469.8696 1496.1639 1562.8060 1584.8313 1810.7138 1878.6533 1909.1562 2420.5194 3190.0519 3350.5155 3373.0196 3410.9763 3437.2338 3661.8805 3784.0849
5.5573 4.3870 4.0531 4.8492 4.2416 3.3326 4.0692 5.5303 6.6892 5.0012 4.5009 5.4552 5.7365 3.9294 3.1698 1.3479 1.3995 3.3343 1.3399 1.9619 6.8934 3.0067 2.7761 2.9416 4.0561 1.8525 1.3796 2.6324 1.4389 2.0336 1.7742 1.2736 2.1449 1.7247 2.1959 1.8695 2.1033 4.0015 2.4190 1.2085 8.8127 10.1502 6.9574 5.7517 1.0822 1.0624 1.0928 1.0969 1.1187 1.1708 1.0773
0.0292 0.0508 0.0676 0.1286 0.1892 0.1704 0.4203 0.6862 1.0186 0.9240 0.9067 1.3610 1.4427 1.1758 1.1296 0.5079 0.5467 1.3703 0.5596 0.8955 3.7197 1.7032 1.6229 1.8750 2.6310 1.2905 0.9781 1.9159 1.0972 1.6913 1.5574 1.1736 2.1674 1.9327 2.5278 2.2119 2.6774 5.2776 3.4810 1.7884 17.0240 21.1066 14.9410 19.8549 6.4886 7.0270 7.3254 7.5194 7.7874 9.2496 9.0887
3.2968 0.1343 5.1010 1.1784 1.6011 1.9559 10.8473 4.0623 10.0240 12.6014 9.2240 1.9871 7.1247 15.0557 0.6939 47.3563 4.4055 21.6559 36.6639 3.0119 3.8788 11.5119 60.0291 2.4689 18.5792 9.7701 37.8489 14.4311 20.2016 7.4633 5.8026 8.1887 23.0393 1.8167 36.1046 3.3420 3.2840 17.6628 7.2520 11.9433 13.8120 32.9053 7.8601 0.5277 5.6307 4.0419 13.7083 13.0172 3.5326 74.2308 13.2062
0.7712 6.4509 5.2581 6.1604 3.8811 3.2439 1.9795 5.0625 3.0236 7.4968 4.4901 1.5027 18.1958 3.3976 7.5422 5.3162 3.0388 2.4891 2.7774 3.7632 7.7789 12.8497 5.7975 6.7651 3.2841 3.4218 4.0452 8.8908 2.3888 3.6000 3.8459 1.8493 4.0720 12.1529 24.1172 6.7561 4.4190 8.5401 11.3030 44.3839 29.2901 43.1099 194.7178 217.1043 83.5246 86.8517 86.0121 153.5230 71.7472 27.9711 112.6612
0.7242 0.7499 0.7421 0.7052 0.7480 0.7388 0.6863 0.5890 0.2782 0.5250 0.7498 0.6860 0.1639 0.7056 0.4879 0.7496 0.6293 0.2140 0.6702 0.1798 0.6083 0.6972 0.3944 0.7353 0.4107 0.6973 0.7498 0.6281 0.7473 0.7188 0.5751 0.6333 0.6799 0.4807 0.1811 0.2113 0.7496 0.6302 0.2172 0.4370 0.1422 0.4428 0.2467 0.2918 0.3437 0.1102 0.3198 0.2909 0.7454 0.2336 0.2873
0.8401 0.8570 0.8520 0.8271 0.8558 0.8498 0.8140 0.7414 0.4353 0.6885 0.8570 0.8138 0.2816 0.8274 0.6558 0.8569 0.7725 0.3526 0.8025 0.3049 0.7564 0.8216 0.5657 0.8474 0.5823 0.8217 0.8570 0.7716 0.8554 0.8364 0.7302 0.7755 0.8095 0.6493 0.3067 0.3488 0.8569 0.7731 0.3568 0.6082 0.2489 0.6138 0.3958 0.4517 0.5116 0.1985 0.4847 0.4507 0.8542 0.3787 0.4464
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19
6 6 6 7 7 6 6 6 7 6 6 6 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
799.60472 2298.40902 2838.17465
0.99986 -0.01613 -0.00468 0.01615 0.99986 0.00473 0.00460 -0.00481 0.99998
1
0.10832 0.03768 0.03052
2.25704 0.78521 0.63588
135.80 201.79 241.99 305.20 395.89 423.91 602.41 660.25 731.46 805.71 841.32 936.27 940.02 1025.37 1118.97 1150.66 1171.56 1201.64 1211.31 1266.36 1376.91 1410.75 1433.17 1496.49 1509.64 1564.46 1578.24 1599.09 1636.85 1709.40 1756.15 1799.29 1884.20 1984.22 2011.12 2038.87 2114.81 2152.65 2248.53 2280.22 2605.21 2702.96 2746.85 3482.59 4589.77 4820.64 4853.02 4907.63 4945.41 5268.63 5444.45
0.154097
0.162674
0.163618
0.120202
-507.874949
-507.866372
-507.865428
-507.908845
1.456213D-04
MUNgauss
RevisionA2.1
retrievium
08-Sep-2022
GDB_13 Smiles: C=C1C2=NN=CC2C2NC12C#C
RHF
6-31G(d)
(6D,10F)
C1
157.063997
|X|Y|Z|
34.732757 20.757375 11.359952
20.157162
9
|36.858105|
|14.476554|36.858105|
|7.557228|12.904598|36.858105|
|5.858985|7.598666|15.139307|53.358707|
|4.175983|5.277767|8.789116|18.215986|53.358707|
|4.012634|5.321629|8.515446|11.785102|20.529924|36.858105|
|5.160789|7.778150|12.732583|11.233172|11.325755|12.707410|36.858105|
|5.115836|7.765275|8.110122|7.683645|7.296256|7.000150|12.560681|36.858105|
|5.293941|7.749326|7.181346|7.514236|6.769226|5.738332|7.684340|13.248817|53.358707|
|7.482624|12.603124|8.162298|7.473864|6.200237|5.108872|7.848456|12.723683|17.666872|36.858105|
|6.153723|7.400437|5.152226|5.335320|4.613361|3.731739|5.111665|7.390539|10.302161|13.162528|36.858105|
|4.882647|5.223631|3.926260|4.307713|3.811190|3.043299|3.921122|5.203145|7.224572|7.232507|16.053122|36.858105|
|17.736505|9.150210|6.793782|8.137260|5.668858|3.810681|4.583493|4.223291|5.844509|5.430994|4.578956|3.848583|0.500000|
|17.729211|9.120493|5.469594|6.052236|4.656222|3.364947|4.240253|4.515860|6.517110|6.739561|6.670137|5.646761|0.287806|0.500000|
|3.289070|4.149187|5.779763|8.046630|12.746052|17.745268|8.249386|5.739421|6.492819|4.187474|3.255204|2.734465|0.087267|0.079235|0.500000|
|4.734900|6.485754|8.896184|8.731381|8.899635|9.029431|17.465818|8.946774|7.688978|6.404157|4.712204|3.760157|0.119654|0.110418|0.197321|0.500000|
|4.139248|5.602584|5.681452|5.927957|5.928012|5.690781|8.429783|17.730764|11.891143|8.508552|6.746414|5.171097|0.097327|0.106440|0.144046|0.210051|0.500000|
|4.402112|5.773435|5.224960|5.839258|5.467161|4.601711|5.715686|9.357774|25.891824|9.287107|7.439461|5.593044|0.100887|0.117288|0.113400|0.127762|0.225460|0.500000|
|4.004317|4.096608|3.233480|3.672584|3.299627|2.610851|3.237588|4.080848|5.646707|5.160897|8.489452|18.017941|0.091701|0.129711|0.066344|0.087790|0.115707|0.123144|0.500000|
507.525038
-2464.679236
878.596075
-69.052203
-1147.610326
639.581285
-508.029041
2.000993
4067800000000001
41C1F48173FFFFFF
415C0708831F3830
40B03E0000000000
3FF0000000000000
4166DAAD3FFFFFFD