Version2.5 2022-09-08T12:24:03Z 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=NNCC2C2=CNN=C12 RHF 6-31G(d) (6D,7F) C=C1C2=NNCC2C2=CNN=C12 C1[X(C8H8N4)] 54 C1 196 C=C1C2=NNCC2C2=CNN=C12 C=C1C2=NNCC2c2c1n[nH]c2 C=C1C2=NNCC2c3c[nH]nc13 InChIKey=JFCDTANMEQPYQI-UHFFFAOYSA-N InChI=1S/C8H8N4/c1-4-7-5(2-9-11-7)6-3-10-12-8(4)6/h2,6,10H,1,3H2,(H,9,11) InChI=1/C8H8N4/c1-4-7-5(2-9-11-7)6-3-10-12-8(4)6/h2,6,10H,1,3H2,(H,9,11)/f/h9H C=C1C2=NNCC2C2=CNN=C12 C01[X(C8H8N4)] 54 C1 196 C=C1C2=NNCC2C2=CNN=C12 C[C@@H]1[C@@H]2NNC[C@H]2[C@H]2[C@@H]1NNC2 C[C@@H]1[C@@H]2NNC[C@H]2[C@@H]3CNN[C@H]13 InChIKey=SLBBASROJXDDLI-ZXVYDBTHSA-N InChI=1S/C8H16N4/c1-4-7-5(2-9-11-7)6-3-10-12-8(4)6/h4-12H,2-3H2,1H3/t4-,5-,6-,7+,8-/m0/s1 InChI=1/C8H16N4/c1-4-7-5(2-9-11-7)6-3-10-12-8(4)6/h4-12H,2-3H2,1H3/t4-,5-,6-,7+,8-/m0/s1 5.247198536951D+02 -2.573034447272D+03 672.9230181581 -525.286828 1-A 1794.5413 42 154 196 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.64750 -15.59090 -15.58845 -15.57984 -11.28269 -11.26488 -11.26020 -11.25361 -11.24982 -11.24734 -11.23020 -11.22700 -1.39344 -1.33548 -1.15423 -1.10297 -1.09363 -1.03167 -1.01414 -0.90268 -0.85238 -0.78528 -0.77246 -0.74579 -0.69403 -0.68262 -0.67188 -0.63340 -0.62143 -0.61586 -0.57299 -0.54939 -0.54642 -0.53637 -0.50962 -0.49282 -0.45487 -0.44013 -0.41814 -0.35217 -0.34385 -0.30998 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10405 0.18698 0.21058 0.22340 0.24828 0.26798 0.28075 0.28612 0.30171 0.31807 0.32170 0.33713 0.34705 0.37742 0.39861 0.41311 0.45112 0.46558 0.49325 0.50814 0.53466 0.56426 0.58517 0.59757 0.63206 0.69449 0.73713 0.74545 0.74895 0.76647 0.77387 0.78559 0.80972 0.84802 0.86257 0.86900 0.87271 0.88766 0.90896 0.91885 0.93617 0.95142 0.95755 0.97462 0.98386 1.00048 1.00927 1.04162 1.05256 1.05998 1.07975 1.08808 1.09754 1.11136 1.11464 1.12450 1.14329 1.15779 1.16497 1.18754 1.20198 1.22292 1.23064 1.26461 1.26913 1.27815 1.29475 1.32461 1.35165 1.40151 1.40938 1.45813 1.52618 1.53074 1.56288 1.56780 1.61045 1.63208 1.65130 1.67084 1.69741 1.72385 1.74160 1.78610 1.79431 1.84654 1.89650 1.91207 1.93526 1.96496 2.00690 2.04330 2.06852 2.10107 2.13247 2.15826 2.17878 2.22126 2.22679 2.29127 2.31712 2.33749 2.35011 2.35864 2.39329 2.41970 2.43573 2.49277 2.50980 2.52495 2.54036 2.55605 2.56762 2.58216 2.59305 2.62150 2.66037 2.70040 2.73022 2.75316 2.77203 2.81175 2.85023 2.87130 2.87555 2.92246 2.95488 2.97507 3.00690 3.03489 3.04796 3.07353 3.09626 3.12909 3.20066 3.26030 3.26665 3.40767 3.44024 3.50704 3.63730 3.69436 4.23476 4.27378 4.48409 4.53756 4.55933 4.60675 4.66057 4.72142 4.72602 4.90676 5.11582 5.18546

11.26624 2.0489 -3.7339 -0.3921 4.2771 |XX|YY|ZZ|XY|XZ|YZ| -65.8212 -60.8696 -70.6837 -3.5620 2.6506 1.6751

|XX|YY|ZZ|XY|XZ|YZ| -0.0297 4.9219 -4.8921 -3.5620 2.6506 1.6751

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 46.8308 -3.5581 -1.7081 8.3462 -41.9298 -20.4753 -5.4011 -5.0960 0.9205 -2.4773

0 |0.73362995|0.00291202|0.98469690|-0.06723793|0.05706251|0.15090219|-0.13745036|0.00366856|0.00797270|0.54013260|0.00464148|-0.64067366|-0.03888904|0.00368642|1.05564286|0.00866688|-0.03981348|-0.06811587|-0.03012596|0.06832108|0.18342652|0.00844700|0.01408371|0.00122753|-0.18355269|0.04743166|0.01130664|1.10118356|0.03061118|-0.02108586|-0.00488471|0.08289042|-0.16835040|-0.02603229|-0.05964838|0.58220144|0.00139266|-0.00139554|0.00527805|0.01303924|-0.01579591|-0.07970872|0.19914835|0.08876273|0.29017944|0.00227514|-0.00873396|-0.00123452|-0.03440765|0.01093099|-0.00536135|-0.66175547|-0.10244189|-0.21269369|0.86906351|-0.00173678|0.00121983|0.00002446|0.02746911|0.01116816|0.01519282|-0.01821738|-0.12835613|-0.02471118|0.01069897|0.41331273|-0.00119255|-0.00072726|0.00091339|0.00198529|0.00907815|-0.00518152|-0.19589576|-0.05607522|-0.14416044|0.25567199|0.06945730|0.18883909|-0.00240670|0.00096004|0.00031148|0.00209062|-0.00241829|-0.00596101|-0.07761436|0.07068284|0.00190925|-0.13226971|0.00634334|-0.01763955|0.67773761|0.00308594|-0.00135660|-0.00006809|-0.00838923|0.00310559|-0.00061432|0.04248451|-0.03329716|-0.00016213|0.09712135|-0.20547273|-0.03844023|-0.04335225|0.49102912|0.00279491|-0.00036982|-0.00045713|-0.00631850|-0.00752476|0.01095056|-0.01134153|0.01458719|0.01475564|-0.02612263|-0.00048101|-0.07125222|0.27309261|-0.05121013|0.40815952|-0.00030243|0.00022606|-0.00005942|-0.00056476|-0.00202477|-0.00218328|0.00508164|0.02399902|0.00620094|0.00579460|-0.00274336|-0.00544241|-0.17377977|-0.06389215|-0.01539895|0.49420296|0.00062528|0.00006725|-0.00028796|-0.00173492|-0.00339231|-0.00278556|0.01604226|-0.04249108|0.01318885|-0.01244412|-0.06128644|0.00062817|-0.03670912|-0.14530887|0.00657092|-0.06700742|0.69487372|0.00002136|-0.00032042|-0.00020774|0.00032943|-0.00219171|-0.00032903|-0.00069502|0.00054407|0.00852829|0.00239138|-0.03085106|-0.00214885|0.01709718|0.04800170|-0.08572146|-0.05026445|0.02580113|0.66039892|-0.00573970|0.00110816|0.00071696|0.00718954|0.01606860|0.00630648|-0.09213487|-0.01743635|-0.00474275|-0.02743156|-0.02732341|-0.02837123|-0.04728751|-0.00029072|-0.02324464|-0.14448427|0.03480518|-0.03619835|0.63456431|0.00306061|0.00021967|-0.00095131|-0.00287884|-0.02400182|-0.00816000|-0.01376416|-0.17826734|-0.02892621|-0.02485365|-0.00782952|-0.01727671|-0.01150826|0.00532552|-0.00719883|0.05504832|-0.12022157|0.03959523|-0.04027263|0.49374793|0.00023015|-0.00076546|0.00090010|-0.00031068|-0.00022780|0.00532625|-0.00110282|-0.01705278|-0.10506889|-0.02809294|-0.01991175|0.02563713|0.00392313|-0.00661330|-0.00820760|-0.04083131|0.03718138|-0.12935464|-0.00359214|0.03263178|0.63193598|-0.00585111|-0.00120378|0.00089280|0.00927969|-0.02241548|-0.00270630|-0.03342912|-0.02028571|0.00284557|0.00258117|0.00098261|-0.00110755|-0.00231998|0.00064225|-0.00034620|-0.01402733|-0.00399896|0.00211336|-0.23651134|-0.00778093|0.04905591|0.90984643|-0.00329964|0.00339598|0.00039093|-0.00141799|-0.03732519|-0.00621723|-0.03652919|-0.00586063|0.01242790|-0.00219457|-0.00612575|-0.00781977|0.00239633|-0.00318515|0.00422545|0.01706658|0.00497670|-0.01132888|0.02315557|-0.09489335|-0.00244025|0.08257828|0.63490977|0.00096641|0.00058579|0.00108361|-0.00082294|-0.00196243|0.00739796|-0.00513949|0.00040086|0.00411409|-0.00086829|-0.00075543|-0.00132735|-0.00514394|0.00081440|-0.00165163|-0.01001866|-0.00936960|0.00812510|0.04744841|0.00259286|-0.09317232|-0.14865238|0.05247436|0.22548261|-0.00108237|-0.00152593|0.00013482|0.00065411|0.00334334|0.00118441|-0.00446011|-0.00196183|0.00117764|-0.00149041|0.00026519|-0.00051188|0.00160511|-0.00118674|0.00021538|0.00150572|0.00115415|-0.00037630|-0.00856031|-0.01807620|-0.00596772|-0.34509566|-0.11582461|0.04133056|0.68902128|-0.00102809|-0.00031647|0.00009628|0.00141934|-0.00465249|-0.00135149|0.00233100|-0.00180427|-0.00200737|0.00019271|0.00092904|0.00116312|0.00030825|0.00009025|-0.00004793|0.00002258|0.00082835|-0.00016071|0.00268139|0.01117414|0.00310116|-0.15746708|-0.23255149|0.00568137|0.12975304|0.98242802|-0.00010878|0.00038884|0.00012421|0.00080246|-0.00244545|0.00307968|0.00076584|-0.00058060|0.00040613|0.00097573|0.00009148|0.00021662|-0.00077254|0.00043477|0.00031543|-0.00083855|-0.00031489|0.00020853|0.00116976|0.00706668|-0.00251855|0.03195014|-0.00091998|-0.08405146|-0.09007868|0.09987774|0.18668761|-0.00131163|0.00042831|0.00009005|-0.00102429|0.00395168|0.00261141|-0.00088003|0.00112670|0.00172946|0.00027388|-0.00148463|-0.00091384|-0.00154533|0.00182525|0.00005664|-0.00031071|-0.00206043|0.00083521|0.00338896|-0.00249158|0.00158990|-0.10990865|-0.05689022|0.01334060|-0.24579990|0.10884083|0.05429641|1.10028504|-0.00534211|-0.00153320|0.00083488|0.01043276|-0.00008587|-0.00220835|-0.00054961|-0.00433440|-0.00020158|0.00017835|0.00027085|0.00037856|0.00095848|0.00080088|0.00062502|0.00016278|0.00169755|-0.00078477|-0.00358790|-0.00785511|-0.00513879|0.03669475|0.01405339|-0.00201341|0.10813382|-0.24015129|-0.04888234|0.07573160|0.71590428|-0.00098897|-0.00031206|-0.00044949|0.00341832|-0.00247320|0.00735522|0.00050711|-0.00078700|-0.00022811|0.00010734|0.00033670|0.00020512|0.00066582|-0.00028361|0.00022019|0.00064885|0.00107259|-0.00073253|0.00055454|-0.00145694|0.00504604|0.02854959|0.00979990|0.01149802|0.05458231|-0.04785097|-0.08024952|-0.19948964|0.07431031|0.14538519|0.00318891|0.00602326|0.00025001|-0.02527051|-0.00651702|0.00139103|-0.00007739|-0.00048737|0.00017803|-0.00220839|-0.00002424|-0.00049768|-0.00099369|-0.00032398|-0.00064137|-0.00042315|-0.00137351|0.00155496|0.00206722|0.00632656|0.00179051|-0.03404378|0.10159646|0.02617193|-0.04828279|-0.00194323|0.01215532|-0.11983711|-0.09630826|-0.00180176|0.70664880|0.00371041|0.00145336|-0.00059004|-0.02765545|0.01718819|0.00927563|-0.00371725|-0.00524336|-0.00048212|-0.00109110|0.00221395|0.00044910|-0.00039241|-0.00027660|-0.00034543|0.00010938|-0.00030874|-0.00080334|0.00150566|-0.00369258|0.00098398|0.01025798|-0.00071111|-0.00936254|0.02592189|-0.09979947|-0.02175419|-0.01002217|-0.31103874|-0.03272377|-0.02796178|0.53934437|0.00049585|-0.00069046|0.00085362|-0.00129692|0.00474477|-0.00758747|-0.00085120|-0.00078853|0.00146789|0.00045267|-0.00044294|0.00052238|0.00042437|0.00039917|0.00012950|0.00070995|0.00028421|-0.00103218|0.00062315|-0.00261326|0.00553856|0.01422211|-0.02406490|0.02242400|0.01596142|-0.01684099|0.01248817|0.01041329|-0.01838754|-0.07235684|-0.12017112|0.06792448|0.14981326|0.01074729|-0.01059738|-0.00165591|-0.18955172|-0.05644109|0.01306649|-0.05737678|-0.01025619|0.00578462|0.00155903|0.00302184|0.00248699|-0.00134299|0.00101416|-0.00220578|-0.00240107|-0.00074642|0.00335515|-0.02444151|0.02923521|0.00806409|-0.14252961|0.00324443|0.00961418|0.05592081|-0.00049806|-0.00762912|-0.13599879|-0.08121793|0.01609222|-0.46908516|0.02894049|0.07932010|0.95665980|-0.03095701|-0.02516536|0.00091941|-0.08715986|-0.18381152|-0.00214415|0.00538236|0.01952509|-0.00015564|0.00404954|-0.00551353|-0.00177215|0.00033424|-0.00173348|0.00046946|-0.00031116|-0.00129042|0.00047576|0.01333062|0.00148725|-0.00255510|0.07359888|-0.27418296|-0.04057154|-0.08805959|-0.05443992|0.00699276|-0.03616668|-0.04770186|-0.00056774|0.06022596|-0.14162440|-0.01993107|0.09418857|0.73128221|-0.00273535|0.00002312|0.00708156|0.00862483|-0.00627662|-0.07603787|0.00488168|0.00254835|0.00668390|0.00105728|-0.00111766|0.00060513|-0.00015217|-0.00006461|0.00026543|-0.00086350|0.00078310|-0.00077387|0.01034193|-0.00789020|0.00040201|0.01752915|-0.02682582|-0.10396619|-0.01981712|-0.01037906|0.01608864|0.02166830|0.00699128|0.00904953|0.08506038|-0.01326364|-0.10630074|-0.12871010|0.06022857|0.23027137|-0.30060214|-0.14252591|0.01987201|0.00684777|0.00215482|0.00007127|-0.00024198|0.00043344|-0.00122836|0.00082757|-0.00016494|0.00016114|-0.00006243|-0.00000259|0.00017900|-0.00000657|0.00001778|-0.00004806|0.00011133|-0.00014423|-0.00001369|-0.00001264|0.00010231|0.00004379|0.00002473|-0.00014118|-0.00010829|0.00018120|0.00017666|-0.00002451|-0.00011091|-0.00011156|0.00002192|0.00113649|0.00131404|0.00139814|0.30826506|-0.13542561|-0.15434216|0.00768249|-0.03464872|-0.01430714|0.00250098|-0.00068864|0.00122580|0.00049079|0.00004269|0.00005795|0.00014893|0.00067228|-0.00001315|-0.00002634|-0.00009191|0.00017444|0.00003800|-0.00040019|0.00014353|0.00005732|-0.00146742|-0.00075334|0.00021753|0.00015282|-0.00046882|-0.00007859|-0.00048373|-0.00054758|0.00000415|-0.00004011|0.00039537|0.00006718|0.00365687|-0.00365969|-0.00173367|0.15414110|0.15837424|0.01984149|0.00877931|-0.04646544|-0.00110410|-0.00197467|0.00773924|-0.00186712|-0.00003395|-0.00933215|0.00024119|0.00066327|-0.00006710|-0.00045661|0.00022481|0.00051686|-0.00018688|-0.00013402|-0.00009618|0.00052216|-0.00008993|0.00070169|-0.00010473|0.00025838|-0.00032469|-0.00031801|0.00020340|-0.00065359|-0.00020582|-0.00030326|-0.00036026|0.00021050|-0.00010959|0.00025005|0.00132638|-0.00160917|0.01363317|-0.02148189|-0.00831831|0.03006661|-0.30407200|0.13527365|0.03872966|0.00621301|-0.00203283|0.00015981|0.00131441|-0.00110438|0.00147697|0.00000513|-0.00007827|0.00005952|0.00026005|-0.00006224|-0.00013357|0.00001642|0.00009030|0.00007763|-0.00014747|-0.00008781|-0.00024091|0.00000583|0.00023347|0.00009529|-0.00004192|0.00001655|0.00004262|0.00014404|0.00004438|-0.00005243|0.00062316|0.00028413|-0.00007838|-0.00009287|-0.00028130|-0.00104326|-0.01637015|0.01452616|0.00357828|0.31213928|0.12850154|-0.14590119|-0.02178869|0.03506719|-0.01303431|-0.00521163|-0.00362901|-0.00407460|-0.00155283|0.00019930|0.00039271|0.00017838|0.00042834|-0.00040129|-0.00009263|-0.00005006|-0.00024376|-0.00014990|0.00145480|-0.00065014|0.00015781|0.00039028|0.00020419|-0.00011996|0.00009930|0.00041315|0.00003922|-0.00080523|-0.00011047|0.00008532|0.00007300|0.00002956|0.00001194|0.00035529|0.00120038|0.00067810|-0.01517681|0.01374600|0.00243970|-0.14689255|0.14875208|0.03856095|-0.02231680|-0.05124543|0.00200712|-0.00248675|0.00758639|0.00172187|0.00047743|0.01416579|-0.00005051|-0.00078185|0.00014876|0.00073584|-0.00063010|-0.00122721|0.00046108|0.00028355|0.00020828|-0.00086303|0.00033090|-0.00081283|-0.00001782|-0.00027020|0.00029187|0.00015993|-0.00005192|0.00026256|-0.00005194|-0.00004532|0.00000278|-0.00008910|0.00021900|-0.00020894|-0.00095033|0.00110110|-0.00896005|0.00121179|-0.00102931|0.00469729|-0.04268549|0.02520982|0.03482526|0.00044338|-0.00012695|0.00002217|-0.00103044|-0.00010351|0.00004144|-0.00007995|0.00227791|-0.00088935|-0.01613257|0.00639034|-0.00901634|-0.24011949|0.02198639|-0.20877927|-0.01451638|0.00614153|-0.01949977|-0.00460460|-0.00185223|-0.00055347|-0.00032084|0.00062494|-0.00094253|-0.00003872|0.00001700|0.00006637|0.00012782|0.00024818|0.00007724|-0.00012850|-0.00010028|0.00018621|-0.00017932|-0.00016029|-0.00000709|0.00001171|0.00001268|0.00000527|-0.00000217|-0.00002351|-0.00009776|0.27604384|0.00023367|0.00006004|0.00005065|0.00075356|0.00210947|-0.00133022|0.00545927|-0.00991888|-0.00073117|0.03515313|-0.00833842|0.03606858|0.01789407|-0.07926403|0.02396258|-0.01973012|0.00940656|-0.02344942|-0.00453749|-0.00596892|0.00182275|-0.00012894|0.00117538|-0.00093596|0.00031726|0.00009299|0.00003077|-0.00009490|0.00046098|0.00007914|-0.00027919|0.00024699|0.00022197|0.00030317|-0.00118325|-0.00014901|-0.00003652|-0.00000735|-0.00002020|0.00000367|-0.00010328|0.00006479|-0.03603669|0.09073827|-0.00030065|0.00006898|-0.00007447|0.00093222|-0.00038497|0.00108289|0.00100583|-0.00065367|0.00113111|0.01573873|-0.00814074|0.00403583|-0.27087107|0.04537058|-0.27644797|0.01252358|0.00111795|0.00167541|0.00229561|0.00008038|0.00101484|0.00048442|-0.00030031|0.00040207|-0.00000778|0.00004674|-0.00002485|-0.00009573|-0.00013186|-0.00004141|-0.00000278|0.00008438|-0.00011369|-0.00010744|0.00012454|-0.00003220|0.00000432|-0.00000614|0.00009197|-0.00000600|0.00003344|-0.00007454|0.23882751|-0.03588219|0.26570590|-0.00027314|0.00007036|0.00007708|0.00058223|0.00114535|0.00066523|-0.00562200|0.00099685|-0.00392763|-0.00238233|-0.00554567|-0.00082438|0.01031489|-0.02978794|-0.01096891|-0.08406855|0.07661251|0.04233390|-0.00404185|0.02324541|0.01496641|-0.00010177|0.00092162|-0.00097409|0.00045884|0.00010360|-0.00003404|-0.00048332|0.00031868|0.00018351|-0.00013100|-0.00008373|0.00017322|-0.00033966|-0.00002710|-0.00001681|-0.00000114|0.00003582|0.00003884|-0.00000639|0.00010506|-0.00009356|-0.00073889|0.00012949|-0.00129924|0.08614717|0.00029480|-0.00005497|-0.00003117|-0.00034347|-0.00018349|-0.00000331|-0.00073796|-0.00186634|0.00033610|-0.00181837|-0.00445667|-0.00031520|0.00587363|-0.02007153|-0.00758165|0.06910832|-0.26081638|-0.11323943|0.00204952|-0.00809449|-0.00733048|0.00026013|-0.00055594|0.00081009|-0.00021891|-0.00010142|-0.00000717|0.00044812|-0.00002340|-0.00010703|0.00010057|0.00001359|-0.00010698|0.00037515|-0.00026501|-0.00004150|-0.00001153|0.00005535|-0.00001160|0.00003100|-0.00006664|-0.00001454|-0.00042699|-0.00104948|-0.00093418|-0.07304022|0.28731991|-0.00025267|0.00006184|0.00006148|0.00043302|0.00067618|0.00045535|-0.00269155|0.00289718|-0.00099250|-0.00095461|0.00243640|0.00112077|-0.00220033|0.00141809|0.00284468|0.04258460|-0.11987320|-0.13250386|-0.00367531|0.01699795|0.00887113|0.00017433|0.00047296|-0.00011669|-0.00026000|-0.00011178|0.00006107|0.00005473|-0.00016852|-0.00001297|0.00003983|0.00012373|0.00005784|-0.00031405|0.00026367|0.00011616|0.00000143|-0.00001333|0.00004091|-0.00002242|0.00007285|-0.00009233|0.00014312|-0.00040722|-0.00023699|-0.04402529|0.12552816|0.13353715|0.00016480|-0.00009437|0.00001686|-0.00018571|0.00038163|0.00000391|0.00050986|-0.00139739|-0.00024636|-0.00230926|0.00499043|0.00020974|-0.01479705|-0.02046812|0.02772351|-0.07586341|-0.00833537|0.06208075|0.00837634|0.00449079|-0.02792457|0.00195754|-0.00158097|0.00012576|-0.00039279|-0.00011652|0.00019101|0.00004649|-0.00011106|-0.00001989|0.00016985|0.00005930|-0.00010635|0.00007290|0.00006414|0.00011959|-0.00000380|0.00001219|0.00002764|0.00000269|0.00000138|-0.00005108|0.00161443|0.00048628|0.00042109|-0.00042764|-0.00166569|0.01049530|0.08420096|0.00015601|-0.00003871|-0.00003605|-0.00020894|-0.00010271|0.00008793|0.00139271|0.00155941|-0.00078808|-0.00304094|0.00443292|-0.00024078|-0.01404770|-0.01269585|0.02631407|-0.00740814|-0.07812576|0.04287288|-0.00469577|-0.00084882|0.01644715|-0.00067023|0.00123387|-0.00052280|0.00042334|-0.00001117|-0.00017407|-0.00000363|0.00024342|0.00007817|-0.00005659|-0.00005581|0.00005347|-0.00009577|-0.00028097|-0.00011039|-0.00000460|0.00001191|0.00003025|0.00000853|-0.00003427|-0.00002070|0.00128051|0.00101557|-0.00048599|0.00665973|0.00943324|-0.02980957|0.01835872|0.07560270|-0.00021700|0.00011384|0.00007722|0.00035633|0.00025921|-0.00023429|0.00022171|0.00023392|-0.00024082|-0.00214984|0.00156818|0.00103074|0.00586181|0.00067310|0.00634810|0.06065852|0.04637879|-0.30819637|0.00445576|0.00093347|-0.01721989|0.00074440|-0.00124230|0.00135495|-0.00023655|0.00008753|0.00033204|-0.00045080|-0.00001058|0.00007652|-0.00004031|-0.00004914|-0.00008306|-0.00021589|0.00034192|0.00035554|0.00000288|-0.00001950|-0.00003678|-0.00001216|0.00005800|0.00002114|0.00054539|0.00066498|0.00186471|0.00328249|0.00263105|-0.01486076|-0.07003523|-0.05562534|0.32997105|0.00051645|0.00020633|-0.00008451|-0.00087987|-0.00057381|0.00051943|0.00105194|0.00215764|-0.01097492|-0.00198051|-0.00290610|0.00086607|0.00245794|-0.00044091|0.00152685|0.00439485|-0.00098918|-0.02534430|-0.06092200|0.00193772|0.02940869|-0.00859493|0.00426646|0.03608079|0.00450023|-0.00003161|0.00010161|-0.00302834|0.00458968|-0.00002011|-0.00288056|-0.00132436|-0.00094228|-0.00091640|-0.00200141|0.00073319|-0.00000899|0.00010762|-0.00001570|0.00000439|-0.00008076|0.00002119|-0.00031360|0.00011142|0.00042917|0.00123996|-0.00032202|0.00048972|-0.00310222|0.00194665|-0.00266616|0.06848495|0.00043622|-0.00061579|0.00036876|-0.00052616|-0.00043176|0.00067216|0.00306982|0.00159773|-0.03805385|-0.00197784|-0.00692246|0.00486400|0.00156953|0.00253761|-0.00186843|-0.00225227|0.00137336|0.02599061|0.00292478|-0.06059187|-0.03064336|0.00114517|0.00258532|0.00557469|-0.00060665|0.00005625|0.00044253|0.00031611|0.00026241|-0.00030091|-0.00048210|-0.00005166|0.00037685|0.00041723|-0.00079076|-0.00070423|-0.00003974|0.00005035|-0.00002548|0.00000980|-0.00012820|0.00001401|-0.00017307|0.00044740|0.00000145|-0.00187854|0.00075960|-0.00054891|0.00490421|-0.00133689|0.00299599|-0.00669980|0.06119616|0.00013379|-0.00030227|-0.00000298|-0.00030155|-0.00047357|-0.00060681|-0.00160272|-0.00363269|-0.00653510|0.00103844|-0.00270994|0.00095932|-0.00092788|0.00076021|0.00058868|0.00229543|-0.00069183|-0.01838818|0.02626702|-0.02541655|-0.32893204|0.00505434|-0.00047852|-0.00417628|-0.00089443|-0.00082534|0.00026231|0.00074235|-0.00073985|-0.00008404|0.00075731|0.00023722|-0.00003208|0.00022313|0.00104364|-0.00001541|-0.00001759|-0.00000440|-0.00004282|0.00001438|-0.00005268|0.00006318|-0.00007761|-0.00004623|-0.00000459|0.00049250|0.00040918|0.00166840|-0.00298155|0.00193178|-0.00039158|-0.03030245|0.03101082|0.35579574|-0.00056958|-0.00015601|0.00003061|0.00106506|-0.00138599|-0.00029270|-0.00003256|-0.00013027|-0.00008131|0.00004336|-0.00008155|-0.00002965|-0.00014097|0.00026345|-0.00001799|-0.00031907|-0.00021716|0.00023600|0.00028908|0.00080971|-0.00068688|0.01012115|-0.02404519|-0.00465426|-0.08782440|-0.07450360|-0.00197456|0.01481796|0.03342387|0.00157317|-0.00473744|0.00291405|0.00271286|-0.00624104|-0.00373469|0.00221898|0.00001208|-0.00016036|0.00000042|0.00000301|-0.00001759|0.00000561|0.00000111|-0.00000141|-0.00000287|-0.00015036|0.00008161|-0.00000332|-0.00000770|-0.00000903|-0.00008481|-0.00005386|-0.00006765|0.00007155|0.07370155|-0.00023506|-0.00006429|0.00004495|0.00039560|-0.00020541|-0.00010511|-0.00009052|-0.00010364|0.00002002|0.00000824|-0.00007675|-0.00003306|-0.00005103|0.00015573|0.00002113|-0.00010136|-0.00009173|0.00009564|-0.00011033|-0.00027770|0.00040436|0.00225948|-0.00313068|-0.00144169|-0.06349526|-0.37978740|-0.03923182|-0.00783065|-0.01561643|-0.00030282|0.00222759|0.00057647|-0.00141428|-0.00127017|-0.00061168|-0.00109980|-0.00000409|-0.00004488|0.00000130|0.00000108|0.00003039|-0.00001046|0.00001314|0.00001035|-0.00001041|-0.00001961|0.00004271|-0.00000673|0.00000577|0.00000062|-0.00003910|-0.00022762|-0.00003155|0.00007472|0.06779974|0.39960963|0.00006330|0.00002224|-0.00013611|-0.00005603|0.00017762|0.00041667|0.00001754|0.00005948|-0.00004516|-0.00001022|0.00001562|-0.00003066|-0.00004817|0.00008247|-0.00013457|-0.00034888|-0.00016610|0.00039598|-0.00079248|0.00024450|-0.00307746|-0.00198903|0.00314082|0.00463256|0.00110268|-0.03675277|-0.04449199|-0.00495126|-0.00819747|-0.00308989|0.00265993|-0.00162839|0.00613574|0.00264214|-0.00047455|0.00760865|-0.00001402|0.00002748|-0.00003377|0.00000364|0.00001850|0.00005455|-0.00005268|-0.00002957|0.00004097|-0.00005212|0.00002111|-0.00001552|-0.00003995|-0.00001472|-0.00010138|0.00070973|0.00006579|-0.00021201|0.00146958|0.04298376|0.03386170|0.00024824|0.00000379|-0.00007243|-0.00013662|0.00017683|0.00063616|-0.00033109|-0.00002624|-0.00009834|-0.00005552|0.00014452|0.00000209|0.00021375|-0.00022644|-0.00006955|0.00007130|0.00012763|-0.00000005|0.00032020|-0.00044381|0.00028834|-0.00104503|0.00559593|0.00199887|-0.01062144|-0.00995691|-0.00097273|-0.49913728|-0.08397711|0.09543729|-0.00448757|-0.00124318|-0.00227085|0.00440061|-0.00362925|-0.00028803|0.00000280|0.00004647|-0.00005131|0.00000155|0.00000005|0.00006524|-0.00003681|0.00000027|0.00003110|0.00002496|-0.00003768|-0.00001650|-0.00002628|0.00001516|-0.00002056|0.00003056|-0.00008906|0.00001552|0.00002262|0.00072506|-0.00031370|0.51054105|-0.00024487|0.00003522|0.00005173|-0.00081939|0.00134382|-0.00007347|-0.00010516|-0.00105537|-0.00026280|0.00002120|0.00038028|0.00028611|0.00005769|0.00003175|-0.00002886|-0.00013030|0.00017913|-0.00013539|-0.00042948|0.00109519|-0.00010862|0.00660871|-0.00325902|-0.00209656|0.02139156|0.01807205|-0.00097568|-0.07433474|-0.10469540|0.00139977|-0.04077600|0.00134062|0.01119693|-0.00362940|-0.01124012|-0.00159628|0.00002356|-0.00009083|0.00002978|0.00001666|-0.00002031|-0.00004266|0.00001093|0.00006961|0.00000202|0.00003831|-0.00001864|-0.00000976|0.00001467|-0.00000271|0.00004599|0.00027406|0.00003475|-0.00009370|-0.00078193|-0.00038374|0.00040419|0.09279395|0.09818370|-0.00013385|-0.00009289|-0.00012075|0.00043571|-0.00015011|0.00298487|0.00038313|0.00001022|-0.00039845|-0.00013613|0.00011734|-0.00006613|0.00015179|-0.00009277|0.00000522|0.00035333|0.00033250|-0.00005560|0.00077816|-0.00049381|0.00299050|0.00130790|-0.00128255|0.00197978|0.00261932|0.00612298|-0.00854305|0.09873068|0.00407359|-0.02123354|-0.00897559|0.00181469|-0.01196598|-0.00018686|-0.00217972|0.00392525|-0.00003129|-0.00000528|-0.00032501|0.00003681|-0.00001475|0.00029348|0.00000115|0.00001499|0.00000501|0.00000288|-0.00001143|-0.00000332|-0.00001016|0.00001278|-0.00006708|-0.00053601|-0.00023248|0.00008630|-0.00049043|0.00004941|-0.00177829|-0.09430053|-0.00799272|0.03228679| 160.07490 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 110.3615 172.5841 194.7315 264.6473 289.1839 341.6308 450.5515 526.6703 533.3494 573.5016 617.7772 651.2876 707.7538 724.2377 779.3072 802.9795 844.4064 894.1451 929.6068 950.7289 978.1215 1047.8885 1068.6615 1083.3238 1092.2730 1146.3421 1152.2732 1180.4136 1199.5810 1251.1981 1289.8023 1321.5847 1354.6553 1385.0489 1417.2131 1448.7376 1508.7077 1527.5547 1578.9621 1600.4349 1634.9789 1655.7886 1660.7108 1804.1659 1897.0390 1940.7953 3183.7740 3199.4279 3293.7437 3348.5421 3436.1720 3451.7881 3806.4387 3926.6185 4.4416 4.0749 3.7170 2.8584 3.7677 4.9114 4.6286 3.2213 1.7785 6.1434 5.7006 5.1532 2.1606 1.9527 2.9461 1.8243 3.2543 2.4831 4.2231 1.4283 2.6815 5.4997 2.7576 1.3764 2.1161 2.3319 3.2357 2.3228 2.6892 2.1628 1.9631 1.7689 1.8758 2.4310 2.0906 1.4399 2.1479 2.4486 1.3854 1.2760 1.9082 1.9636 1.7831 6.4250 6.3471 10.7550 1.0737 1.0817 1.0966 1.0616 1.1190 1.1001 1.0774 1.0826 0.0319 0.0715 0.0830 0.1180 0.1856 0.3377 0.5536 0.5264 0.2981 1.1905 1.2818 1.2879 0.6377 0.6035 1.0542 0.6931 1.3671 1.1697 2.1502 0.7607 1.5115 3.5581 1.8555 0.9517 1.4875 1.8055 2.5312 1.9069 2.2800 1.9949 1.9242 1.8203 2.0281 2.7476 2.4739 1.7806 2.8806 3.3664 2.0350 1.9257 3.0054 3.1719 2.8974 12.3218 13.4579 23.8683 6.4121 6.5235 7.0090 7.0130 7.7843 7.7231 9.1975 9.8349 2.9460 6.2934 1.4226 0.5765 1.5303 0.4653 4.9550 26.8998 87.9428 0.4801 8.8226 1.2442 17.1724 25.8543 15.0815 17.2341 44.7074 38.2366 89.9389 13.8788 20.6192 4.4566 0.8219 46.0966 15.3478 74.2223 18.3926 9.7544 0.7075 7.2299 7.1870 8.8126 21.9206 19.3437 18.0337 4.3008 22.2878 6.1922 42.3174 2.0661 15.7529 2.3150 4.6290 11.2666 0.3880 11.5558 39.8477 39.7282 47.7626 5.2058 3.3223 4.1463 7.8032 147.8715 2.6337 3.5519 0.5417 5.8725 2.7651 2.1220 1.8412 4.0319 1.3592 3.8403 5.6187 14.0484 0.3437 3.3700 2.0869 4.3189 7.5822 5.8548 7.2392 1.1948 2.1044 8.9940 3.0157 5.5299 6.2153 8.1396 1.6519 1.0222 3.4057 3.8054 3.0065 4.9744 4.1636 5.6363 38.0512 12.7384 16.1914 19.5346 17.8644 15.4426 23.9014 32.8436 16.5398 9.4061 221.3160 146.1826 120.7938 53.9213 115.6086 87.4971 81.8125 97.5818 178.4659 135.4311 0.7389 0.7058 0.6662 0.7500 0.7444 0.7169 0.3075 0.5700 0.4507 0.3947 0.5577 0.1714 0.5318 0.7497 0.7436 0.7149 0.4872 0.5262 0.6147 0.4865 0.4752 0.1231 0.3369 0.7234 0.5320 0.2950 0.6989 0.1316 0.6810 0.7489 0.7489 0.5157 0.7119 0.7150 0.7173 0.6121 0.7062 0.5006 0.4229 0.3537 0.4651 0.3406 0.2033 0.5094 0.2100 0.2720 0.2072 0.4003 0.3832 0.1097 0.7496 0.3096 0.3121 0.2750 0.8498 0.8275 0.7996 0.8571 0.8535 0.8351 0.4704 0.7261 0.6214 0.5660 0.7161 0.2926 0.6944 0.8569 0.8530 0.8338 0.6552 0.6896 0.7614 0.6546 0.6442 0.2193 0.5040 0.8395 0.6945 0.4556 0.8228 0.2327 0.8102 0.8564 0.8564 0.6804 0.8317 0.8338 0.8354 0.7594 0.8278 0.6672 0.5944 0.5225 0.6349 0.5081 0.3379 0.6750 0.3471 0.4277 0.3433 0.5718 0.5541 0.1977 0.8569 0.4728 0.4758 0.4314

298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 7 7 6 6 6 6 7 7 6 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 14.00307 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

999.76281 2032.55955 2941.69812 0.99994 0.01077 0.00315 -0.01078 0.99994 0.00300 -0.00312 -0.00303 0.99999 1 0.08663 0.04261 0.02944 1.80517 0.88792 0.61350 158.79 248.31 280.18 380.77 416.07 491.53 648.24 757.76 767.37 825.14 888.84 937.06 1018.30 1042.02 1121.25 1155.31 1214.91 1286.48 1337.50 1367.89 1407.30 1507.68 1537.57 1558.66 1571.54 1649.33 1657.86 1698.35 1725.93 1800.20 1855.74 1901.47 1949.05 1992.78 2039.05 2084.41 2170.69 2197.81 2271.77 2302.67 2352.37 2382.31 2389.39 2595.79 2729.42 2792.37 4580.74 4603.26 4738.96 4817.81 4943.89 4966.35 5476.62 5649.53 0.171392 0.179421 0.180365 0.138048 -525.115436 -525.107407 -525.106463 -525.148780 1.419319D-04 MUNgauss RevisionA2.1 retrievium 08-Sep-2022 GDB_13 Smiles: C=C1C2=NNCC2C2=CNN=C12 RHF 6-31G(d) (6D,10F) C1 160.074896 |X|Y|Z| 33.394067 24.393954 9.180326

19.555542 11 6 7 7 4

|36.858105| |14.433211|36.858105| |7.526673|12.810089|36.858105| |5.967339|7.612253|15.212804|53.358707| |4.226652|5.279364|8.889875|18.461323|53.358707| |3.981775|5.283288|8.279123|11.203050|17.594593|36.858105| |5.050459|7.606636|12.499304|11.115590|11.306072|12.474755|36.858105| |5.171410|7.927837|8.220427|7.605524|7.094694|7.058763|12.681749|36.858105| |4.040897|5.380808|5.189731|5.471034|5.323176|5.145483|6.975314|14.012661|36.858105| |4.274171|5.374659|4.557117|4.867640|4.505303|3.998099|5.204524|8.816240|14.108568|53.358707| |5.861938|7.419347|5.313478|5.470897|4.739545|3.978218|5.335038|8.426365|8.467452|19.425018|53.358707| |7.504168|12.874058|8.304303|7.460510|6.155425|5.210682|7.946774|13.471548|8.714898|12.526944|19.959805|36.858105| |17.735163|9.125948|6.771914|8.413541|5.805485|3.762649|4.488457|4.257303|3.389001|4.729280|6.016982|5.454119|0.500000| |17.730103|9.120922|5.455550|6.119645|4.689306|3.355991|4.167147|4.561616|3.827740|5.859755|8.342389|6.719401|0.287549|0.500000| |3.723923|4.407461|6.479664|13.242048|25.959078|9.129139|5.972931|4.286175|3.400489|4.006139|4.191951|3.836623|0.106348|0.086260|0.500000| |3.307349|4.177998|5.859761|8.012797|12.286037|17.615079|8.642439|5.717740|4.624736|4.860051|4.668749|4.247406|0.087772|0.079610|0.204217|0.500000| |3.805924|4.957726|6.893842|9.407727|12.153979|17.491121|8.779984|6.712050|5.227525|5.597227|5.492745|5.102496|0.098774|0.091000|0.223110|0.298623|0.500000| |4.508725|6.207794|8.836789|8.975113|9.556304|8.862917|17.506417|8.857197|5.970789|6.246317|6.293818|6.320878|0.114392|0.105479|0.143486|0.219636|0.174206|0.500000| |3.304275|4.178502|4.230487|4.731823|4.825723|4.714358|5.726709|8.535321|17.802909|12.275246|7.989054|5.863462|0.079630|0.087523|0.087302|0.125789|0.134190|0.144743|0.500000| |3.623285|4.274319|3.687282|4.112634|3.857285|3.353272|4.115765|6.088132|9.045750|26.112750|12.890984|6.336989|0.083848|0.104242|0.071361|0.085376|0.096563|0.104115|0.210927|0.500000| 524.719977 -2573.034785 921.037693 -70.932778 -1198.209894 672.923067 -525.286827 2.001080 406F7FFFFFFFFFFB 41C0EED596800001 4159CD763AAAAAAC 40D1C0FFFFFFFFFF 403D000000000000 41BC46CD83FFFFFC