Version2.5 2022-04-08T17:09:19Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 20-Feb-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: C1C2CN1C1CC22C=CNC1=N2 RHF 6-31G(d) (6D,7F) C1C2CN1C1CC22C=CNC1=N2 C1[X(C9H11N3)] 63 C1 202 C1C2CN1C1CC22C=CNC1=N2 C1=CC23N=C(N1)C(C2)N1CC3C1 C1C2CN1C3CC24C=CNC3=N4 InChIKey=MGIFMUNADNHURF-UHFFFAOYSA-N InChI=1S/C9H11N3/c1-2-10-8-7-3-9(1,11-8)6-4-12(7)5-6/h1-2,6-7H,3-5H2,(H,10,11) InChI=1/C9H11N3/c1-2-10-8-7-3-9(1,11-8)6-4-12(7)5-6/h1-2,6-7H,3-5H2,(H,10,11)/f/h10H C1C2CN1C1CC22C=CNC1=N2 C01[X(C9H11N3)] 63 C1 202 C1C2CN1C1CC22C=CNC1=N2 C1N[C@H]2[C@@]3(C1)C[C@@H](N2)[N@]1C[C@@H]3C1 C1C[C@@]23C[C@@H](N[C@H]2N1)N4CC3C4 InChIKey=VPICJHOKUZQZGR-YIZRAAEISA-N InChI=1S/C9H15N3/c1-2-10-8-9(1)3-7(11-8)12-4-6(9)5-12/h6-8,10-11H,1-5H2/t7-,8+,9-/m0/s1 InChI=1/C9H15N3/c1-2-10-8-9(1)3-7(11-8)12-4-6(9)5-12/h6-8,10-11H,1-5H2/t7-,8+,9-/m0/s1 5.100812916900D+02 -2.682865124907D+03 745.6235183535 -510.4230894 1-A 1466.2849 43 159 202 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.59787 -15.54178 -15.52415 -11.30157 -11.28344 -11.27493 -11.25053 -11.24596 -11.24013 -11.23946 -11.22856 -11.22478 -1.32430 -1.26767 -1.19968 -1.08571 -1.00970 -0.99516 -0.91136 -0.89331 -0.84163 -0.79379 -0.77878 -0.73265 -0.69668 -0.67536 -0.64941 -0.61372 -0.59947 -0.59162 -0.57695 -0.56253 -0.53730 -0.51831 -0.51008 -0.49849 -0.49037 -0.45794 -0.43938 -0.39975 -0.39104 -0.34738 -0.31202 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.15841 0.21100 0.23897 0.25390 0.26256 0.27724 0.29003 0.29489 0.30289 0.31456 0.31886 0.32896 0.33997 0.36300 0.36534 0.38078 0.39642 0.40449 0.42363 0.43982 0.44861 0.46901 0.48258 0.51559 0.53688 0.59096 0.62803 0.63254 0.72764 0.75031 0.75971 0.76670 0.78857 0.79827 0.79915 0.82464 0.84081 0.84453 0.85696 0.87434 0.87991 0.89591 0.91281 0.93385 0.95583 0.96302 0.98123 0.98345 1.00304 1.02496 1.04719 1.05062 1.08518 1.09414 1.10355 1.11561 1.11986 1.13359 1.13981 1.14797 1.16216 1.16925 1.18801 1.20052 1.22469 1.22988 1.24263 1.25987 1.28134 1.30310 1.31456 1.32448 1.38280 1.39080 1.42545 1.43477 1.48779 1.53500 1.56531 1.61874 1.65076 1.68112 1.72488 1.73726 1.75941 1.81926 1.86168 1.88345 1.89503 1.91542 1.94736 1.97300 2.03183 2.03841 2.07432 2.08633 2.11377 2.14592 2.15775 2.19625 2.21334 2.24002 2.28475 2.29708 2.31971 2.33063 2.35381 2.36578 2.40617 2.41575 2.45043 2.45675 2.48794 2.49744 2.53206 2.56419 2.58278 2.60304 2.63192 2.66463 2.67678 2.70651 2.75725 2.76431 2.78465 2.81263 2.86322 2.86564 2.87517 2.90656 2.93770 2.95365 2.96896 2.99916 3.02211 3.06537 3.07343 3.11002 3.14200 3.17455 3.19211 3.20237 3.25943 3.27115 3.34708 3.46007 3.57206 4.45593 4.54597 4.58136 4.68351 4.76175 4.76426 4.85626 4.96824 5.04296 5.06253 5.25706 5.41163

12.80095 3.0275 -2.8663 0.7854 4.2425 |XX|YY|ZZ|XY|XZ|YZ| -65.1435 -73.9686 -69.3709 4.9414 -2.6921 0.5092

|XX|YY|ZZ|XY|XZ|YZ| 4.3508 -4.4743 0.1234 4.9414 -2.6921 0.5092

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 52.8639 -13.6775 -0.8451 6.4078 -1.6313 -4.0153 -6.8347 1.9160 3.2019 -6.8430

0 |0.72418772|0.07669894|0.45581870|-0.02929897|-0.12661069|0.65001805|-0.09370819|-0.00155943|-0.00638986|0.51893627|-0.00101795|-0.05977332|-0.01884928|-0.11048431|0.64555697|0.00062567|-0.04365360|-0.17944809|-0.04327402|0.12393594|0.48939924|0.01310366|-0.00595916|0.01485467|-0.09900674|-0.02408500|-0.00620785|0.67851693|-0.01867544|-0.03178444|0.06349425|-0.03640485|-0.17719719|0.03484468|0.02310760|0.51216049|0.03070683|0.04949320|-0.08324631|-0.00637169|0.01375324|-0.06187143|0.08228755|-0.16761290|0.65103488|-0.10974236|0.02364483|0.00340769|0.00614147|0.01557051|0.01280609|-0.11598204|0.03716961|0.03834765|0.46017698|0.00388449|-0.17731655|-0.00914985|0.04615674|-0.09068956|-0.04181263|0.01464777|-0.07144674|-0.00188572|-0.07651293|0.42631836|0.00371484|0.05642498|-0.06152519|0.03184466|-0.04626168|-0.03300434|0.00951421|-0.05424544|-0.16593195|-0.04209938|0.02284964|0.37600463|-0.01349441|0.01114058|-0.00693408|0.00046757|0.00489257|0.00070547|-0.03079436|0.00283515|0.00521107|-0.15871798|0.00976698|0.01210132|0.49465125|0.03594289|-0.00105775|0.00566891|0.00301404|-0.00184913|-0.00059936|0.00319667|-0.00552538|-0.00280678|-0.02642854|-0.08788502|-0.00096228|-0.08604344|0.60752458|-0.02072677|0.00023340|-0.00770252|0.00214495|-0.00074151|0.00052690|0.03306138|-0.00220336|0.01532502|-0.00930463|0.00729862|-0.10085186|-0.09369771|0.15309226|0.62486742|-0.00765136|-0.00144479|-0.00386617|-0.02856349|0.00324255|0.02539334|-0.00571036|-0.00215171|-0.00346806|-0.02749731|-0.03058933|0.00099091|-0.09766552|-0.01712153|0.00129850|0.67162689|-0.00271207|0.00448265|-0.00271058|0.00377867|0.00100176|-0.00104185|0.00020329|0.00046405|0.00161895|-0.00286256|0.00399688|-0.00427480|-0.02501490|-0.15833118|0.00145536|0.00053555|0.49048481|-0.00408003|-0.00189718|0.00481423|-0.00150992|0.00109151|0.00927907|-0.00217727|0.00007310|-0.00131300|-0.00644887|-0.00220175|0.00143985|-0.00120776|-0.01842009|-0.08421836|0.04935801|-0.14269803|0.65472850|-0.00704570|-0.00294593|-0.00844491|-0.13601721|0.00357354|-0.01575013|-0.01852787|-0.00802641|-0.00615551|-0.00086481|0.00113356|-0.00235605|0.00061168|-0.00414491|-0.00479014|-0.11505149|0.01426916|0.04583931|0.45287555|0.00038289|-0.00109344|0.00245481|0.00331510|-0.09424498|-0.00521249|-0.03113828|-0.00170515|-0.01216669|0.00057699|0.00505959|0.00197740|0.01972377|-0.04371596|-0.03131587|0.00913210|-0.08974613|-0.00885957|-0.01409186|0.59426613|-0.03555543|-0.00487706|-0.00999236|-0.00878989|-0.00372387|-0.08299767|0.00926407|-0.00008369|0.00350930|0.00151152|0.00169457|0.00099250|0.00839893|-0.02926571|-0.01553676|0.04027423|-0.02018973|-0.14284245|0.03249947|0.07159363|0.58593248|-0.00375456|-0.00008187|0.00105971|-0.00490216|-0.02746696|-0.01784865|-0.00372656|0.00186426|-0.00162993|0.00169185|-0.00015749|0.00030420|-0.00457414|0.00250481|0.00491936|0.01068072|0.01540811|0.00025180|-0.09605155|-0.02563369|-0.01917142|0.21545878|0.00110580|-0.00044583|-0.00051102|-0.00495407|0.00430229|-0.00012542|0.00135005|-0.00105205|0.00102458|-0.00036043|0.00119924|0.00028042|0.00001112|-0.00221653|0.00419556|0.00436082|0.00125897|-0.00263883|-0.02031766|-0.17655088|-0.04280524|-0.03994962|0.84686573|-0.00064250|-0.00007576|0.00012775|-0.00836058|-0.00929639|-0.00764850|-0.00040025|0.00081217|-0.00087682|0.00060273|0.00044969|0.00062340|0.00459297|-0.00043098|-0.00756947|-0.00955167|-0.02351433|-0.00979143|-0.02394929|-0.07048734|-0.14759200|0.17797794|-0.18351089|0.75967098|-0.00034613|-0.00015478|0.00019751|0.00003456|-0.00067001|-0.00141573|0.00007346|0.00015633|-0.00017486|0.00007940|-0.00008492|0.00029443|0.00283674|-0.00000685|0.00017987|-0.00083939|-0.00018145|0.00086731|0.00376082|-0.00287928|-0.01805617|-0.10711342|0.04163587|-0.11752748|0.23243018|-0.00093011|0.00115637|0.00134713|-0.00004451|-0.00690031|-0.00284182|-0.00297211|0.00264387|-0.00192970|0.00179450|-0.00251523|0.00222784|0.00137649|0.00362456|-0.00950481|-0.00354200|-0.00755785|0.00032985|-0.00497297|0.01889258|-0.01732676|0.05122774|-0.19633948|0.17063362|0.00863342|0.66522600|-0.00062205|-0.00016646|-0.00022198|0.00392426|-0.00129912|0.00001563|-0.00040242|-0.00035569|0.00001906|-0.00032241|0.00060375|-0.00016558|0.00115910|-0.00157745|-0.00078441|-0.00311412|0.00012069|0.00074610|-0.01567528|-0.00990975|-0.04553296|-0.12290249|0.15325108|-0.50895190|0.24247038|-0.01192972|0.99715714|0.00060279|0.00048199|-0.00011966|0.00043223|-0.00084743|0.00073245|0.00049557|-0.00095908|0.00165786|0.00140142|-0.00088244|0.00137969|0.01027690|0.00487891|-0.00258164|-0.00087304|0.00523118|-0.00263563|0.00018982|-0.00087234|-0.01915544|0.01677603|0.00624726|-0.00073138|-0.06582127|0.00735951|-0.03825903|0.27136831|0.00039736|-0.00198212|-0.00132380|0.00020344|0.00139864|0.00061635|0.00257752|-0.00279303|0.00073314|-0.00231673|0.00336472|-0.00206127|0.00492753|-0.00967783|0.00854205|0.00120581|-0.00011711|-0.00034542|-0.00100878|-0.00597619|0.01432566|0.00159160|-0.06073531|0.03292767|-0.02165526|-0.28509666|0.01769564|-0.16583555|0.73559583|-0.00087929|-0.00211089|-0.00043681|-0.00011192|0.00341293|-0.00103163|0.00330907|-0.00058074|-0.00120721|-0.00365904|0.00443052|-0.00360830|-0.00013833|-0.00946619|0.01960738|-0.00028312|0.00284547|-0.00199231|-0.00576335|0.00189963|-0.02913539|-0.00304471|0.04200746|-0.00155398|-0.04229366|0.01056601|-0.12704610|0.29513385|-0.10179772|0.72860032|-0.00630432|-0.00015379|-0.00094662|-0.01410277|0.02449108|-0.02315209|-0.00982020|0.00008347|-0.00679223|-0.00387167|0.00200239|-0.00156466|0.00066661|-0.01099769|-0.00224656|0.00554495|-0.02110042|0.02054147|-0.10269604|0.02172111|-0.01248800|0.00385698|-0.00381342|0.00330423|0.00213570|-0.02146078|-0.00407143|-0.08299751|0.02803697|-0.04046584|0.30656307|-0.00154703|0.00446611|0.00227669|0.01317672|0.00813963|0.00152235|-0.00360510|0.00682846|-0.00029756|0.00753058|-0.00987963|0.00498916|-0.00843211|0.00583803|-0.03740511|-0.00741855|0.00190878|0.02949043|0.00829364|-0.15284994|0.03561243|0.00160695|-0.04359681|0.00142203|-0.00583738|-0.04559589|-0.05392904|0.01216998|-0.15518022|-0.00915886|-0.10041508|0.93522835|0.00026183|0.00249700|0.00016099|-0.00773103|-0.00230806|-0.00540136|-0.00495554|0.00129609|0.00250495|0.00590547|-0.00474667|0.00287634|0.00179281|-0.03681621|-0.09142626|0.00378282|0.01879337|-0.05012696|-0.01052559|0.05366566|-0.11932296|0.00275354|-0.00118307|0.00419099|0.00242928|-0.06777388|-0.00988743|-0.07199992|-0.04100450|-0.31649226|0.05407754|0.25373078|0.85304273|-0.00480388|-0.00355434|-0.00259192|0.00095104|-0.00585873|0.00346076|-0.00626896|-0.00073206|0.00138240|-0.01052003|0.01402319|-0.03357479|-0.08995275|0.01484004|-0.00091222|0.00021116|-0.00216194|0.01203065|0.02707271|0.01975352|0.00256438|-0.00018563|0.00377475|-0.00301517|0.00007984|0.00217921|-0.00222663|0.00469480|-0.01123938|0.00355150|-0.08500841|0.08556583|0.01256094|0.15886234|0.00079639|-0.00306846|-0.00094863|-0.00597669|-0.00458225|-0.00084403|0.00039156|-0.00168173|-0.00039608|-0.00117004|0.00782631|-0.00041358|0.00957736|-0.10693224|0.00873483|0.00706422|-0.02658882|0.02858406|0.01707195|-0.04405983|-0.00453439|0.00031837|-0.00741049|0.00645638|-0.00166738|0.00920014|0.00431482|0.00239341|-0.00124523|-0.04850206|0.09378756|-0.55021122|-0.17174138|-0.11371702|0.71823901|-0.00273983|-0.00364750|-0.00264350|-0.00119302|0.00081695|-0.00224156|0.00388080|-0.00089847|-0.00388139|-0.01977598|0.00987754|-0.01126444|-0.01078225|0.05403273|-0.16281699|-0.00149698|0.02610173|-0.03231622|-0.00196826|-0.00094384|0.01011327|-0.00069521|-0.00386709|0.00254291|-0.00176847|0.01907634|-0.00694232|0.01078357|-0.06411728|-0.04618342|0.03602701|-0.25630037|-0.23662916|-0.00249675|0.20336363|0.50847385|-0.15848492|-0.07528531|0.12375366|0.00216051|0.00220729|-0.00268761|-0.00069752|0.00091156|-0.00007268|0.00822761|0.00388442|-0.00933239|0.00058129|-0.00023378|0.00010464|-0.00686757|-0.00110619|-0.00210122|-0.00050184|0.00008332|0.00072516|0.00015933|-0.00012172|0.00002130|0.00004952|0.00006400|0.00005180|0.00001669|-0.00004211|0.00016953|0.00021048|-0.00002867|0.00002178|0.00030165|-0.00009037|0.00042865|0.17999173|-0.06759181|-0.12300530|0.08517353|0.01153739|0.00894184|-0.00436049|0.00233110|-0.00503143|0.00083861|-0.02124823|-0.00912162|0.02117387|-0.00370116|0.00109025|-0.00004019|-0.00129961|0.00011560|0.00072677|0.00013040|0.00027196|0.00118835|0.00020295|0.00003564|-0.00004874|0.00001380|-0.00021153|0.00006652|0.00000879|0.00026276|0.00024757|0.00006100|-0.00054523|-0.00031428|0.00046377|0.00042295|-0.00018793|0.08368375|0.11981308|0.11819475|0.08923549|-0.21203291|0.01628346|0.01406429|-0.00924426|-0.00187564|0.00267663|-0.00786192|-0.00035878|0.00198414|-0.00331830|0.00165109|0.00113304|0.00031350|-0.00022828|0.00125677|-0.00164983|0.00147764|-0.00038843|0.00161671|-0.00038199|0.00009289|0.00014471|-0.00000283|0.00010540|0.00003446|-0.00005151|-0.00013395|0.00007001|0.00024444|-0.00010891|0.00026320|-0.00053398|-0.00050904|0.00038892|-0.12878596|-0.10433126|0.21840987|-0.32215212|-0.01455935|-0.08509305|-0.00027248|-0.00112190|0.00016951|-0.00032502|-0.00214368|0.00315434|-0.01068299|0.00505169|-0.00193567|0.00245578|0.00089650|-0.00069515|-0.00045973|-0.00026915|0.00059736|0.00119061|-0.00034746|0.00093556|-0.00008126|0.00003484|-0.00017660|-0.00004734|-0.00012623|0.00003220|0.00006394|-0.00011215|-0.00061940|0.00021226|0.00095016|0.00058091|-0.00030479|-0.00027590|-0.00118115|-0.01872793|-0.00197031|-0.00555825|0.34706292|-0.02310396|-0.05578185|-0.00555794|-0.01699002|-0.00010668|-0.00410172|0.00224333|-0.00212607|0.00148556|0.03991436|-0.00171897|0.01242989|-0.00260367|-0.00564933|0.00370065|-0.00043145|-0.00096551|0.00016901|-0.00042492|0.00035224|-0.00353810|-0.00065319|0.00053825|-0.00017897|-0.00004195|-0.00076112|-0.00008673|-0.00027607|0.00086887|0.00099424|0.00032550|-0.00311408|-0.00103888|0.00256387|0.00195051|0.00250106|-0.01533275|0.00203822|-0.00513774|0.01360777|0.06402001|-0.08118528|-0.00166797|-0.09148969|-0.03122793|-0.00035885|-0.00913684|-0.00338533|-0.00091113|-0.00136847|-0.00353138|0.00384657|0.00019635|0.00160144|0.00015948|-0.00054665|0.00159447|0.00044960|-0.00100697|0.00184197|0.00035599|-0.00554969|-0.00113748|0.00042362|-0.00024406|-0.00012886|-0.00067810|-0.00005021|0.00005768|0.00046198|0.00010873|-0.00150473|-0.00061914|-0.00017642|-0.00050913|0.00054463|-0.00058547|0.02457806|0.00071193|0.01076637|0.09097621|-0.00225137|0.09747613|0.00124020|-0.00423579|-0.00002835|-0.15010703|0.11909949|0.05735065|0.00904141|-0.00389993|-0.00580427|0.00390475|-0.00335252|-0.00280806|-0.00082129|-0.00169439|-0.00133924|-0.00378378|-0.00008823|-0.00254046|-0.01606444|0.02379608|0.00996705|0.00270498|0.00037976|0.00191967|0.00030823|0.00138858|-0.00087310|-0.00030461|-0.00058898|-0.00106381|-0.00245914|-0.00345888|0.00276235|0.00056145|0.00193649|-0.00011036|-0.00007513|0.00014469|0.00013831|0.00035586|0.00035602|0.00057543|0.15639636|-0.00105729|-0.00194550|0.00167144|0.11969544|-0.22625717|-0.07192558|0.01935038|-0.00525647|-0.00999966|0.00119682|-0.00997497|-0.01042644|-0.00221078|0.00016451|-0.00030565|-0.00067893|0.00001685|-0.00003556|-0.00386292|0.00450026|0.00140849|-0.00059603|0.00124042|-0.00023186|-0.00000774|-0.00033644|0.00061619|-0.00005004|0.00063928|0.00053613|-0.00053250|-0.00109371|-0.00087194|0.00030846|0.00105404|0.00053451|-0.00019813|0.00011396|-0.00005989|-0.00022610|-0.00009847|-0.00075486|-0.13056031|0.23718188|0.01865752|-0.01613097|0.00475173|0.05829012|-0.07270451|-0.10466760|-0.00772830|0.00253213|0.00095708|0.00044902|-0.01148801|0.00053209|-0.00208036|0.00015860|-0.00082097|-0.00073029|0.00033866|-0.00050557|-0.00617214|0.00799739|0.00310500|-0.00019357|0.00011108|0.00104714|0.00002716|0.00022664|0.00030770|0.00006409|0.00053018|-0.00021414|-0.00110933|-0.00152954|0.00001975|0.00048612|0.00082413|0.00050742|0.00035663|-0.00064452|-0.00179091|-0.00102665|0.00085490|0.00115571|-0.05936057|0.08903929|0.09497948|-0.00062813|0.00139853|-0.00291799|-0.00589318|-0.00076934|-0.00253933|-0.32838187|-0.03553671|-0.06206178|-0.02046040|0.00257511|0.00162046|0.00145673|-0.00085934|0.00323691|-0.00099890|0.00014599|-0.00026977|0.00109864|-0.00084118|0.00023604|-0.00032732|0.00001674|0.00001632|-0.00007035|-0.00006027|0.00000543|0.00005257|-0.00010512|-0.00058332|0.00033573|0.00043154|0.00107088|-0.00003103|-0.00039809|0.00003984|0.00091286|-0.00009509|0.00036797|0.00159749|0.00000362|0.00056205|0.00026196|-0.00092724|0.00006470|0.35837649|-0.00181984|-0.00108145|-0.00099282|-0.03532532|-0.00199997|-0.00764763|-0.03658833|-0.06569910|-0.00224785|0.01698023|0.00306901|0.00467288|0.00177534|-0.00030524|-0.00219020|-0.00056968|-0.00034209|-0.00054963|-0.00142935|-0.00581354|0.00247582|-0.00142748|0.00058378|-0.00014185|-0.00003552|-0.00126773|0.00000146|0.00000473|0.00115796|0.00057346|0.00060707|-0.00270277|-0.00095892|0.00115836|0.00148138|-0.00023925|0.00040317|-0.00000826|-0.00026782|-0.00024101|-0.00000828|0.00138397|0.00122143|0.00114926|-0.00101729|0.03644980|0.06581388|0.00393326|0.00092684|-0.00200410|-0.00250212|0.00069571|-0.00141333|-0.07211757|-0.00398111|-0.07504513|0.03486411|0.00197416|0.00385727|0.00056084|0.00177063|-0.00716894|0.00129599|-0.00056683|0.00036978|-0.00079016|-0.00016561|-0.00043186|-0.00024042|-0.00010832|0.00012718|0.00006185|0.00010399|-0.00006134|-0.00010944|0.00000071|0.00017018|-0.00005423|-0.00010148|0.00064604|-0.00221882|-0.00045440|0.00082038|-0.00005647|-0.00042371|0.00036301|0.00099373|0.00148108|-0.00124719|0.00011105|-0.00002891|0.00019413|0.06411188|0.00324183|0.08356588|-0.00308034|-0.00093659|0.00236909|0.00160487|-0.00338091|0.00740320|-0.07788229|0.04043139|-0.06515955|0.00614806|-0.01076811|0.01355244|0.00104201|-0.00040344|-0.00064616|0.00002098|0.00012512|-0.00024237|0.00054441|0.00073129|-0.00000751|0.00002294|0.00025475|-0.00019736|0.00020514|-0.00079302|0.00006672|0.00032320|0.00096878|0.00129469|-0.00879157|-0.00401166|-0.00094259|-0.00665801|-0.00009895|0.00035531|0.00122988|-0.00111303|0.00136547|0.00080496|0.00006491|0.00038316|-0.00007797|-0.00015014|-0.00018160|-0.00636464|0.01831158|-0.02917957|0.09051660|-0.00202020|-0.00544194|0.00145145|0.01026257|-0.00690314|0.02396945|0.03587339|-0.14998631|0.13101070|-0.00752940|0.00794049|-0.01001137|-0.00070055|0.00040589|0.00149564|0.00022576|0.00000784|-0.00006517|0.00302135|0.00147764|0.00003988|-0.00009005|0.00029606|-0.00021835|-0.00017682|-0.00084728|0.00015076|0.00034162|0.00067674|-0.00079252|-0.00126286|0.00021754|0.00014790|0.00263046|0.00103266|-0.00029122|0.00003281|0.00207217|0.00194854|0.00028340|-0.00010208|-0.00025001|-0.00031794|-0.00157318|0.00076200|-0.00073581|0.00530035|-0.00471054|-0.03964848|0.14516890|0.00409854|0.00023863|-0.00507517|0.00286084|-0.00116427|0.00519782|-0.05627327|0.12468904|-0.27073671|-0.00734349|0.01401470|-0.01836659|-0.00379690|0.00148537|-0.00172017|0.00028159|-0.00028863|-0.00001635|0.00052833|0.00074548|0.00007417|0.00016810|-0.00019960|0.00000665|0.00012979|0.00010720|0.00007102|0.00036874|0.00027017|-0.00015902|-0.00300032|0.00095352|0.00244534|-0.00416935|-0.00188235|0.00193473|-0.00080709|0.00219167|0.00002651|-0.00015637|-0.00044175|0.00041918|0.00012567|0.00017329|0.00001918|-0.00325343|0.00369792|-0.00332683|0.07013527|-0.14438197|0.28882869|-0.00256457|-0.00104867|0.00173606|-0.00024690|0.00000347|-0.00007736|-0.00389035|0.00162071|-0.00422499|-0.02897758|0.01976295|0.01969600|-0.11033421|0.08146294|0.08559305|0.00931693|-0.00759907|-0.00956589|-0.00085841|-0.00347536|-0.00019328|0.00098053|0.00005823|-0.00089527|-0.00012720|-0.00047391|-0.00014232|-0.00003095|-0.00008118|-0.00029899|0.00042248|-0.00018437|-0.00141919|0.00598044|-0.00443477|-0.00625501|0.00015761|0.00021996|-0.00043951|-0.00030486|0.00073061|0.00005012|0.00040127|0.00033957|0.00021956|-0.00085927|0.00071169|0.00106853|0.00020195|-0.00017290|0.00015379|0.13049842|-0.00008499|-0.00001269|0.00018813|-0.00105471|0.00037255|0.00047466|-0.00098819|0.00049117|0.00074380|-0.00091567|0.00620541|0.00117272|0.08553571|-0.19440407|-0.12713291|0.01486095|-0.01462054|-0.02041801|-0.00353028|-0.00671273|-0.00074444|0.00154758|0.00087803|-0.00179170|0.00008313|-0.00201090|0.00015224|0.00048833|0.00254383|0.00103292|0.00038810|-0.00182755|0.00232260|-0.00684504|0.01248010|0.01117496|0.00004874|-0.00018085|-0.00002072|0.00008563|0.00000621|0.00002724|0.00007995|0.00007799|0.00017296|-0.00000672|0.00010407|0.00003194|0.00011245|-0.00000541|-0.00005425|-0.08889457|0.19545485|0.00024806|0.00052273|-0.00025586|0.00005056|0.00020726|-0.00004428|-0.00105972|0.00070014|-0.00012875|-0.00538237|0.00288258|0.01022701|0.08368296|-0.11741799|-0.18039972|-0.00272546|0.00312043|0.00595706|0.00049226|0.00162133|-0.00024655|-0.00015828|-0.00069725|0.00124962|-0.00033297|0.00145251|-0.00071284|-0.00038021|-0.00329513|-0.00182496|-0.00041265|0.00351881|-0.00619661|0.01194795|-0.02226974|-0.02582349|0.00004033|-0.00004848|-0.00013038|0.00005940|-0.00012173|0.00006794|0.00019498|0.00005755|-0.00008963|-0.00005142|0.00004370|0.00024227|-0.00018007|-0.00011264|0.00007459|-0.08557399|0.13192896|0.19815182|-0.00637656|-0.00115249|-0.00125716|0.00134916|0.00023821|-0.00042093|0.00028358|0.00039628|-0.00030082|0.00062334|0.00059024|-0.00114703|0.00123222|-0.00075826|0.00921174|-0.06601665|0.01923059|-0.03012592|0.00388542|-0.01244763|0.01165603|0.00010455|0.00007310|-0.00058275|0.00003208|-0.00003604|0.00019689|0.00035765|-0.00089645|0.00051470|-0.00143457|0.00078822|0.00418560|0.00156341|-0.00227854|0.00156530|-0.00879380|-0.00173364|-0.00184252|-0.00015667|-0.00003949|0.00030888|0.00004982|-0.00000294|-0.00009334|0.00008949|0.00003340|-0.00004864|0.00017177|0.00014050|-0.00006634|0.00019166|0.00019862|-0.00036886|0.07434946|0.00036902|-0.00017178|0.00226414|-0.00072902|0.00004909|0.00079454|-0.00014961|-0.00016312|-0.00029594|-0.00015371|0.00003991|-0.00063380|0.01007025|-0.00273412|0.02535558|0.01413562|-0.14850947|0.13210713|-0.00257758|0.01061777|-0.01387082|-0.00037708|0.00074347|0.00071188|0.00022906|-0.00070287|-0.00006804|-0.00088801|0.00186495|0.00168377|0.00362825|-0.00749192|-0.00381175|-0.00417842|-0.00282661|0.00831325|0.00071632|0.00267571|-0.00091795|0.00047137|0.00016621|-0.00064238|-0.00008447|-0.00001721|-0.00011739|-0.00011899|0.00003017|-0.00008946|0.00010449|0.00003375|-0.00017000|0.00038897|0.00009498|-0.00097937|-0.02165161|0.14552128|-0.00340784|0.00116126|-0.00238819|-0.00150773|-0.00017882|-0.00046159|-0.00014833|-0.00017206|0.00012738|0.00088057|-0.00004778|0.00013897|0.00095568|-0.00224291|0.00443800|-0.02461975|0.13388656|-0.27302827|-0.00540440|0.01552087|-0.01679538|0.00038293|0.00015811|0.00020483|-0.00006216|-0.00012082|-0.00031761|-0.00045563|0.00099238|-0.00031838|0.00374347|-0.00231465|-0.00381507|-0.00067702|0.00053906|0.00144451|-0.00574882|-0.00137705|0.00271224|-0.00074125|-0.00074496|0.00092998|0.00026127|0.00001103|0.00009197|0.00020730|-0.00000612|0.00006786|-0.00017959|-0.00004761|0.00005332|0.00045407|0.00084856|0.00004754|0.03839369|-0.14957082|0.29345171|0.00058662|-0.00016097|0.00078599|-0.00031395|0.00038426|0.00272560|-0.00085091|0.00022640|-0.00028128|-0.00027210|-0.00175807|-0.00038097|-0.01083640|0.00290723|-0.00300592|-0.33363300|0.00596571|-0.06638437|-0.01623310|-0.00090868|-0.00499439|0.00110890|-0.00025112|-0.00118691|0.00036978|-0.00005651|0.00075345|0.00026823|-0.00016010|0.00016991|-0.00089306|0.00253866|0.00050020|0.00354352|0.00040985|-0.00124215|0.00016281|-0.00000805|0.00013369|-0.00009699|-0.00007649|-0.00004391|-0.00074632|-0.00017228|-0.00003961|-0.00008288|-0.00037010|0.00026829|0.00000178|-0.00009799|0.00023033|0.00037058|-0.00070581|-0.00011730|-0.00159650|0.00090357|-0.00213609|0.35949536|0.00124880|-0.00174220|0.00075348|0.00154365|0.00049899|-0.00222152|0.00004613|-0.00096950|-0.00113004|-0.00445802|-0.00518186|0.00122347|-0.03381533|0.00328928|-0.00529046|0.01037158|-0.05828937|0.00552514|0.01451757|-0.00047421|0.00418907|-0.00013022|-0.00017340|0.00162760|-0.00035444|0.00098013|-0.00017697|-0.00009997|-0.00041215|-0.00088383|-0.00126112|0.00020233|0.00157861|0.00000817|-0.00055945|-0.00183067|0.00034823|0.00023321|-0.00058575|0.00013158|0.00039992|-0.00014802|0.00066367|0.00018445|0.00012569|-0.00039815|0.00052728|0.00048883|-0.00003192|0.00008098|0.00007341|0.00117801|0.00096334|-0.00053644|0.01901252|0.00084187|0.00429184|-0.00868843|0.05981387|-0.00071767|-0.00013876|-0.00160665|0.00210496|-0.00103807|-0.00483638|0.00093629|-0.00043297|-0.00024323|-0.00107532|-0.00029934|0.00062516|-0.00454626|0.00188946|-0.00237153|-0.07371863|0.00350698|-0.07875233|0.02749677|0.00114290|0.00559127|-0.00029146|0.00008434|0.00225250|-0.00040059|0.00045591|-0.00018026|-0.00057969|-0.00006924|-0.00018461|0.00459730|0.00109866|-0.00018057|0.00194468|0.00056198|-0.00126384|-0.00071523|-0.00050547|0.00103216|-0.00035453|-0.00018209|0.00048430|0.00113902|0.00030279|0.00039133|0.00016841|0.00038018|0.00032446|0.00004527|-0.00006725|0.00019406|0.00011282|0.00001795|-0.00012041|-0.03016282|0.00030643|-0.00589164|0.07375500|-0.00692283|0.08503770|-0.00002757|-0.00001448|-0.00014864|0.00112472|0.00042882|0.00039204|-0.00001962|-0.00008279|0.00004672|-0.00022863|0.00031184|0.00013767|-0.00017999|-0.00008756|-0.00005922|-0.00007936|-0.00049127|-0.00015013|0.00156184|-0.00629897|0.00449261|-0.03941963|0.01703800|-0.01545695|0.00294088|0.00638001|0.00199319|0.00959932|0.00368732|-0.00228561|-0.00122130|-0.00104024|-0.00340631|0.00171238|-0.00047659|0.00033775|-0.00000014|-0.00000794|0.00006279|-0.00003276|0.00000316|0.00001730|-0.00055741|0.00024735|0.00003455|-0.00003227|0.00002629|-0.00000724|0.00000089|0.00003394|-0.00002530|-0.00006964|-0.00009993|0.00003914|0.00008584|0.00005368|-0.00005528|-0.00011256|0.00014277|0.00005407|0.02932916|-0.00026514|-0.00005624|-0.00000922|0.00071919|-0.00024802|-0.00013612|-0.00021789|0.00001611|0.00001718|-0.00009610|0.00037885|0.00010246|0.00030320|-0.00028426|0.00036287|-0.00026865|-0.00003689|0.00012820|0.00311841|-0.00978535|0.00847617|0.01710113|-0.37972108|0.06431649|-0.00084137|-0.00536018|-0.00265481|0.00090075|0.00147824|0.00112452|-0.00171879|-0.00073872|-0.00332466|0.00073388|-0.00167914|-0.00000130|0.00003543|-0.00000223|-0.00004067|-0.00004285|-0.00002451|-0.00008160|-0.00067398|0.00018317|-0.00001810|-0.00008083|-0.00007018|-0.00005023|0.00006776|0.00007337|-0.00001101|-0.00004297|-0.00010785|-0.00010042|0.00014768|-0.00007913|-0.00038990|0.00012359|-0.00010417|-0.00007889|-0.01892466|0.39601770|-0.00012709|-0.00005332|0.00007069|0.00088056|0.00038730|0.00031318|-0.00012302|0.00007107|-0.00000207|0.00003277|0.00006708|0.00007878|-0.00002765|-0.00018967|0.00039508|0.00018351|0.00087108|0.00084029|0.00368319|-0.01878956|0.01272038|-0.01347800|0.05706568|-0.07734550|0.00048656|0.03097059|0.00314285|-0.00501920|0.00199688|-0.00395080|-0.00289757|-0.00308506|-0.00633895|0.00099677|-0.00188367|0.00090307|0.00002709|-0.00003073|-0.00008532|-0.00002062|-0.00001831|-0.00006530|-0.00033794|0.00027788|0.00009837|-0.00005473|-0.00006427|-0.00003901|0.00002633|0.00003603|-0.00001585|0.00000258|-0.00006003|-0.00010527|0.00010930|-0.00003788|-0.00036368|0.00019074|-0.00012240|-0.00014319|0.01305384|-0.06826391|0.06897961|0.00050781|-0.00001919|-0.00015607|-0.00025258|0.00183023|0.00136715|0.00031515|-0.00024312|0.00007824|-0.00029251|0.00017273|0.00001162|0.00059911|-0.00048826|-0.00068690|-0.00162287|-0.00174095|-0.00044574|0.01261929|-0.00044491|-0.00490854|0.00665891|-0.00516308|-0.00476635|-0.07005017|-0.03693405|-0.07365971|0.00099625|0.00017243|-0.00064529|0.00252590|0.00016237|-0.00008346|0.00010560|0.00016390|-0.00029585|-0.00001588|-0.00001810|0.00007368|-0.00001735|0.00010019|0.00014717|-0.00027183|0.00004936|0.00001534|0.00000335|0.00015649|0.00002773|0.00002488|0.00002524|-0.00004777|-0.00021306|-0.00026341|0.00000055|0.00007434|-0.00003653|-0.00019487|-0.00013936|0.00006359|0.00014981|-0.00567812|0.00026844|0.00192414|0.05389848|0.00000836|-0.00007548|-0.00008177|-0.00009723|0.00046621|0.00002789|0.00021412|-0.00016326|0.00010930|-0.00013407|0.00014212|-0.00006313|0.00028704|-0.00070847|0.00073121|0.00047751|0.00083000|-0.00004580|0.00023588|-0.00196459|0.00339306|0.00369485|0.01650119|0.01214812|-0.03740228|-0.13900846|-0.12022349|-0.01025212|-0.01203871|-0.03347041|0.00020625|-0.00709761|0.00427640|-0.00048449|-0.00001370|-0.00307560|-0.00000024|0.00001008|-0.00000564|-0.00000938|0.00006068|0.00001688|-0.00001038|0.00001866|-0.00001908|-0.00001732|0.00008344|-0.00002279|0.00007697|0.00004946|-0.00000974|-0.00001174|0.00023425|-0.00031261|0.00001297|0.00007002|-0.00002029|-0.00004955|-0.00003654|-0.00001328|-0.00006539|0.00024514|-0.00094735|0.04277858|0.14198899|-0.00035706|0.00004682|0.00013428|0.00048522|-0.00114312|-0.00078804|-0.00020176|0.00022452|-0.00010021|0.00008068|-0.00000291|0.00000604|0.00007354|0.00016886|-0.00010577|-0.00032143|-0.00012431|0.00005883|-0.00438562|0.00299532|-0.00227981|-0.00594029|-0.01798720|-0.01216158|-0.07532732|-0.12717902|-0.30576443|0.00255630|0.00413757|0.00870589|-0.00065065|0.00198879|-0.00070144|0.00011510|-0.00008110|0.00086027|0.00003203|0.00000886|-0.00002361|-0.00002993|-0.00008816|-0.00012133|-0.00001081|0.00002240|0.00000588|-0.00005026|-0.00012497|-0.00002782|0.00000138|-0.00003321|0.00002594|-0.00000072|-0.00009274|0.00004500|0.00001819|-0.00002409|-0.00005645|0.00010804|-0.00000220|-0.00002612|0.00175264|0.00065987|0.00012602|0.08214041|0.13762474|0.31231790|-0.00006366|-0.00009795|0.00002906|0.00018432|-0.00025946|0.00024177|0.00005492|0.00005302|-0.00037502|-0.00028447|0.00014171|0.00003657|0.00049317|-0.00037604|0.00094185|-0.00008785|0.00043481|0.00039943|0.00450168|0.00016349|0.00079501|-0.00006828|-0.00140995|-0.00099464|-0.00092107|-0.00800094|0.01161759|-0.16788835|0.16027301|-0.20200760|-0.00287362|0.00276441|0.00837770|-0.00190685|-0.00332673|-0.00141696|0.00000276|-0.00001063|0.00006596|-0.00008156|0.00006062|-0.00003991|0.00004265|0.00004598|0.00005094|-0.00005506|-0.00003295|0.00002742|-0.00000948|-0.00011801|-0.00014134|-0.00004487|-0.00003987|-0.00001289|-0.00006902|-0.00012557|0.00005979|-0.00010044|-0.00003870|0.00005782|0.00130398|-0.00034626|0.00048842|0.00022468|0.00054165|-0.00008765|0.16764641|-0.00000913|-0.00008749|0.00000163|0.00021720|0.00002374|0.00033841|0.00017076|-0.00002318|-0.00005934|-0.00019201|0.00018925|-0.00017095|0.00029886|-0.00066060|0.00093204|-0.00009625|0.00053678|-0.00005018|0.00196811|-0.00074525|-0.00343733|-0.00050469|-0.00620123|-0.00157850|0.02124581|-0.00721172|0.02540411|0.14045659|-0.21459725|0.13540858|-0.01262229|0.01909607|-0.00241421|0.00076790|-0.00282792|-0.00039217|0.00002026|0.00000900|0.00001056|-0.00006744|0.00005583|-0.00001849|-0.00010036|0.00002839|-0.00000421|-0.00007112|-0.00000198|-0.00001233|0.00008675|0.00002550|-0.00003684|-0.00005761|-0.00002419|-0.00016419|0.00013475|-0.00005295|-0.00017588|0.00000488|-0.00007280|0.00000061|-0.00076337|-0.00009465|0.00180255|-0.00059196|0.00040657|-0.00099470|-0.15029564|0.21223009|-0.00010148|0.00024979|-0.00000838|0.00010012|0.00070242|-0.00049493|-0.00005177|0.00006375|0.00033692|0.00041336|-0.00033890|0.00043817|0.00072408|0.00063626|-0.00143289|-0.00032940|0.00104345|-0.00067367|-0.00172811|-0.00373127|-0.00539922|-0.00070366|-0.00506090|0.00154658|0.01034696|0.00168159|0.00512541|-0.17065584|0.13091792|-0.22192320|-0.02117855|0.02824608|-0.01945489|0.00188452|0.00053693|0.00460247|-0.00000317|-0.00001484|-0.00000425|0.00008939|-0.00012795|-0.00001641|-0.00026848|-0.00001063|-0.00007514|0.00007385|-0.00002259|0.00001710|-0.00008196|-0.00003047|0.00004548|-0.00000007|0.00002512|0.00001590|0.00025681|-0.00030704|-0.00027206|0.00019166|-0.00002603|-0.00013217|-0.00081964|-0.00002691|0.00078663|-0.00004529|-0.00001663|-0.00012943|0.18188668|-0.15438918|0.23710199| 161.09530 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 183.5275 232.1225 274.8558 395.6956 486.0492 515.2669 553.0106 556.3742 597.6037 625.0115 665.2248 726.6465 762.4309 788.1411 829.3629 848.2881 889.5990 906.4963 915.3018 955.3464 989.2691 1004.5146 1030.5882 1038.7974 1055.7559 1077.3114 1116.1313 1124.1248 1133.9908 1168.5649 1179.1361 1212.7662 1217.7378 1236.5751 1290.7664 1302.0361 1348.2652 1359.1899 1386.0616 1395.8135 1418.8088 1434.6328 1436.7758 1473.5183 1489.0969 1522.1351 1546.5797 1667.2070 1702.4890 1739.9448 1815.3964 1902.1902 3251.4589 3252.6090 3264.6885 3273.0537 3315.1307 3318.7482 3362.3744 3364.4613 3412.3407 3437.6116 3866.8290 4.1464 3.3971 3.5240 5.3308 4.3980 1.8297 2.7593 2.0571 3.6676 2.8169 2.7029 3.6266 4.1627 4.4747 1.3899 3.6144 2.9271 2.8628 2.9366 3.2437 3.0116 3.2894 3.1642 2.6215 1.3823 2.7129 2.2826 1.8575 2.4103 1.8237 2.0233 1.3470 1.6897 1.2038 2.0770 1.8618 1.7717 1.6712 1.3067 1.6309 2.3510 1.3983 1.3148 1.6881 1.6317 1.9302 2.0103 1.0990 1.0928 1.0940 5.4085 8.9483 1.0825 1.0729 1.0712 1.0798 1.1011 1.0931 1.0906 1.0958 1.0892 1.1067 1.0792 0.0823 0.1078 0.1569 0.4918 0.6122 0.2862 0.4972 0.3752 0.7717 0.6483 0.7047 1.1282 1.4257 1.6377 0.5633 1.5324 1.3648 1.3860 1.4495 1.7442 1.7365 1.9556 1.9801 1.6667 0.9078 1.8551 1.6754 1.3830 1.8262 1.4673 1.6574 1.1672 1.4762 1.0845 2.0388 1.8597 1.8975 1.8190 1.4791 1.8722 2.7884 1.6957 1.5991 2.1596 2.1317 2.6349 2.8330 1.7998 1.8662 1.9513 10.5019 19.0764 6.7425 6.6876 6.7269 6.8155 7.1301 7.0934 7.2644 7.3080 7.4724 7.7051 9.5073 1.9179 1.8306 6.2895 7.7101 8.6037 86.8814 3.3326 83.8303 7.3365 1.2770 2.7897 11.1407 20.7215 45.2921 38.1018 4.6395 2.9064 6.2114 0.5341 9.4298 21.8904 0.9887 28.6077 18.6748 5.2968 14.3141 12.7929 16.8941 18.7134 5.7382 10.3360 9.6704 25.7901 13.3943 1.7969 4.0810 3.3123 18.5140 0.7378 13.1499 13.7001 5.9481 8.7294 26.5381 12.4888 37.3827 20.4791 1.5504 4.3755 0.2783 26.7848 314.3889 43.0806 22.0076 58.0688 93.4676 30.6015 46.9049 70.4107 14.9901 0.8479 16.0003 66.7379 4.1224 1.6948 2.1233 2.3813 3.8358 1.3243 1.2021 1.5156 2.4661 3.7438 2.3802 6.0954 5.0823 8.0395 2.7233 10.6917 2.7437 4.2316 2.7048 2.3917 4.2868 4.5891 4.6745 4.1610 1.3040 4.7976 4.4612 12.0177 1.3255 1.7028 8.5828 1.6527 13.5905 11.7518 2.3610 3.8036 7.3097 3.5992 0.7835 3.9748 0.4987 4.5803 1.4787 3.6688 1.5419 4.4317 4.8825 16.8275 1.4560 11.8090 27.6577 14.9793 89.8646 27.9327 29.7902 287.8799 43.2003 126.6851 107.7506 40.7089 73.3558 155.4838 127.3845 0.7436 0.7173 0.7490 0.4787 0.3569 0.7495 0.6587 0.2988 0.7494 0.0723 0.2398 0.3075 0.3474 0.3472 0.4758 0.0489 0.7423 0.6234 0.2158 0.7396 0.3448 0.6101 0.6636 0.6557 0.7396 0.2275 0.1991 0.2620 0.7499 0.7487 0.3361 0.6886 0.7423 0.6608 0.4734 0.7442 0.7257 0.7290 0.7489 0.7496 0.7059 0.7335 0.2839 0.6088 0.6893 0.4283 0.6233 0.7491 0.7404 0.4887 0.1154 0.2690 0.7496 0.6936 0.4798 0.1709 0.4896 0.2264 0.3920 0.4916 0.7323 0.1781 0.2805 0.8529 0.8354 0.8565 0.6474 0.5260 0.8568 0.7942 0.4602 0.8568 0.1348 0.3869 0.4704 0.5157 0.5154 0.6448 0.0932 0.8521 0.7680 0.3550 0.8503 0.5128 0.7578 0.7978 0.7921 0.8503 0.3707 0.3320 0.4152 0.8571 0.8563 0.5031 0.8156 0.8521 0.7958 0.6426 0.8533 0.8410 0.8433 0.8564 0.8569 0.8276 0.8462 0.4422 0.7568 0.8161 0.5997 0.7680 0.8566 0.8509 0.6565 0.2069 0.4240 0.8569 0.8191 0.6484 0.2920 0.6573 0.3692 0.5632 0.6592 0.8455 0.3024 0.4381

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 6 6 6 7 6 6 6 6 6 7 6 7 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

904.79761 1756.16508 1939.25335 0.99991 0.01333 -0.00095 -0.01331 0.99980 0.01493 0.00115 -0.01492 0.99989 1 0.09573 0.04932 0.04466 1.99464 1.02766 0.93064 264.06 333.97 395.46 569.32 699.32 741.35 795.66 800.50 859.82 899.25 957.11 1045.48 1096.97 1133.96 1193.27 1220.50 1279.93 1304.25 1316.92 1374.53 1423.34 1445.27 1482.79 1494.60 1519.00 1550.01 1605.86 1617.36 1631.56 1681.30 1696.51 1744.90 1752.05 1779.16 1857.12 1873.34 1939.85 1955.57 1994.23 2008.26 2041.35 2064.12 2067.20 2120.06 2142.48 2190.01 2225.18 2398.74 2449.50 2503.39 2611.95 2736.83 4678.12 4679.78 4697.16 4709.19 4769.73 4774.94 4837.71 4840.71 4909.60 4945.96 5563.50 0.211054 0.218072 0.219016 0.179257 -510.212036 -510.205017 -510.204073 -510.243832 1.333523D-04 MUNgauss RevisionA2.1 retrievium 08-Apr-2022 GDB_13 Smiles: C1C2CN1C1CC22C=CNC1=N2 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 19.093700 16.555907 28.767754

20.872910 12 6 7 9 3

|36.858105| |12.318858|36.858105| |9.507456|12.338179|36.858105| |12.740054|9.063303|12.754611|53.358707| |7.781412|7.171660|7.714984|17.136417|36.858105| |7.430992|7.543964|5.967444|10.250142|12.218727|36.858105| |7.443387|11.976386|7.506081|9.633695|8.439634|12.334949|36.858105| |4.955500|7.224167|5.069083|6.211122|5.154665|7.038595|12.636464|36.858105| |3.992727|5.536734|4.578079|5.443426|4.580408|5.458417|8.280299|14.372073|36.858105| |4.126319|5.605884|5.324886|6.211387|5.434208|5.648479|8.077554|8.332557|13.456598|53.358707| |5.486423|7.469458|7.238083|8.949543|8.895134|8.551610|12.542000|8.179520|8.549529|18.956211|36.858105| |5.409165|6.154577|7.080021|10.429670|12.855343|8.147703|8.055365|5.461139|5.516447|10.731677|15.138591|53.358707| |17.693870|8.245897|6.294054|11.732138|7.026141|7.872052|6.625322|4.695278|3.708765|5.046545|4.801968|6.495909|0.500000| |17.595005|8.708072|8.108780|12.279077|5.626241|5.225537|5.413693|4.055134|3.395480|4.752712|4.348145|5.884113|0.303715|0.500000| |8.278229|17.572863|8.290394|8.316030|5.107944|5.605822|8.498158|7.040952|5.379281|6.821628|5.795272|6.413754|0.178830|0.203224|0.500000| |8.105396|8.682389|17.592541|12.328775|5.607358|4.591903|5.431573|4.114283|3.761034|5.715109|5.155648|6.979982|0.154681|0.243785|0.202457|0.500000| |6.305832|8.297417|17.716995|11.764223|6.959316|5.293308|6.757760|4.916713|4.857892|8.494046|8.179068|10.983613|0.132767|0.154705|0.179688|0.302235|0.500000| |6.077278|5.199674|5.708785|12.284660|17.665184|8.506009|5.808941|4.079641|3.733385|5.917906|6.224643|12.262161|0.165494|0.133330|0.111585|0.127954|0.148069|0.500000| |7.776593|6.715302|5.134823|9.018744|8.392378|17.679917|8.475477|5.875484|4.469015|5.952196|5.850343|7.735178|0.283802|0.153358|0.147581|0.117395|0.121964|0.194902|0.500000| |5.227353|5.456864|4.649599|7.496519|8.766640|17.595541|8.723912|6.521001|5.473346|7.673006|7.750901|10.234073|0.154462|0.111981|0.123144|0.103529|0.122788|0.205668|0.303325|0.500000| |4.498007|6.064605|4.245470|5.326588|4.235419|5.766712|8.251418|17.773569|8.936740|7.827353|5.639046|5.772557|0.123453|0.105780|0.180397|0.100889|0.111345|0.097293|0.149602|0.150240|0.500000| |3.287023|4.314186|3.710188|4.453978|3.654611|4.226286|5.681189|8.812137|17.771036|12.086568|5.904268|5.872900|0.086061|0.080225|0.121405|0.088455|0.109769|0.086307|0.101018|0.120582|0.202705|0.500000| |3.475357|4.390651|4.402622|5.331719|4.688348|4.675870|5.814193|5.999342|8.998285|26.031441|9.247447|9.416962|0.088251|0.083647|0.110769|0.100382|0.145268|0.110387|0.103639|0.135981|0.127154|0.212044|0.500000| 510.081689 -2682.866437 987.412135 -70.674047 -1256.046660 745.623572 -510.423088 2.000669 4081FFFFFFFFFFF9 41ABEDFAFFFFFFF9 4144C8EA6B29ACA1 411541A000000000 4038000000000000 41E1043CDF7FFFFF