Version2.5 2022-12-20T17:23:32Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 25-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=CN2N=CC(=C)C2=C1CN RHF 6-31G(d) (6D,7F) CC1=CN2N=CC(=C)C2=C1CN C1[X(C9H11N3)] 63 C1 202 CC1=CN2N=CC(=C)C2=C1CN Cc1cn2c(c1CN)c(=C)cn2 Cc1cn2N=CC(=C)c2c1CN InChIKey=KXYORBJRBMRVFF-UHFFFAOYSA-N InChI=1S/C9H11N3/c1-6-4-11-12-5-7(2)8(3-10)9(6)12/h4-5H,1,3,10H2,2H3 InChI=1/C9H11N3/c1-6-4-11-12-5-7(2)8(3-10)9(6)12/h4-5H,1,3,10H2,2H3 CC1=CN2N=CC(=C)C2=C1CN C01[X(C9H11N3)] 63 C1 202 CC1=CN2N=CC(=C)C2=C1CN NC[C@@H]1[C@H](C)C[N@]2[C@@H]1[C@@H](C)CN2 C[C@H]1CNN2C[C@@H](C)[C@@H](CN)[C@@H]12 InChIKey=UGELMEJBSDHHEH-JQCXWYLXSA-N InChI=1S/C9H19N3/c1-6-4-11-12-5-7(2)8(3-10)9(6)12/h6-9,11H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m0/s1 InChI=1/C9H19N3/c1-6-4-11-12-5-7(2)8(3-10)9(6)12/h6-9,11H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m0/s1 5.099377493335D+02 -2.554900443077D+03 681.6893563456 -510.479337 1-A 1987.5284 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| -15.62549 -15.61111 -15.54303 -11.27674 -11.25253 -11.25165 -11.24524 -11.24407 -11.23983 -11.21581 -11.21546 -11.21258 -1.39081 -1.20692 -1.18200 -1.08804 -1.04270 -0.99413 -0.93458 -0.91773 -0.85276 -0.78426 -0.75078 -0.73429 -0.67301 -0.65252 -0.63160 -0.62859 -0.62209 -0.60276 -0.56881 -0.56602 -0.55985 -0.55133 -0.53873 -0.50660 -0.49043 -0.45868 -0.44870 -0.41312 -0.38998 -0.29831 -0.27363 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08279 0.21316 0.23482 0.23999 0.25523 0.26743 0.28861 0.29676 0.30061 0.30715 0.31958 0.32105 0.33549 0.33862 0.38210 0.38543 0.40127 0.41786 0.44182 0.47534 0.47832 0.48569 0.51172 0.55264 0.59386 0.63766 0.64623 0.68720 0.71018 0.72957 0.73301 0.74810 0.75834 0.77680 0.80087 0.81257 0.82091 0.84037 0.85528 0.86721 0.89487 0.91545 0.91691 0.92864 0.93854 0.96653 0.99428 1.00778 1.01725 1.03219 1.04470 1.05755 1.07980 1.08191 1.10249 1.11169 1.13019 1.14370 1.15809 1.16629 1.18502 1.18920 1.19248 1.19846 1.22156 1.24188 1.25216 1.26673 1.27718 1.29135 1.29508 1.33744 1.37716 1.38619 1.39785 1.46971 1.49522 1.52902 1.55276 1.56970 1.58905 1.60292 1.61671 1.65345 1.68765 1.69957 1.70839 1.74109 1.77894 1.81231 1.83347 1.85287 1.92176 1.93735 1.95560 1.97241 2.03601 2.08179 2.10306 2.13792 2.17898 2.19647 2.20357 2.24796 2.25344 2.28424 2.33601 2.36023 2.37911 2.38477 2.39665 2.42343 2.45251 2.45879 2.47906 2.51020 2.54519 2.56642 2.58425 2.59339 2.63971 2.64735 2.67054 2.67822 2.70925 2.73291 2.75923 2.79895 2.81622 2.83581 2.86988 2.89337 2.92469 2.96826 3.00175 3.02818 3.07020 3.10409 3.16438 3.18017 3.23778 3.26788 3.35050 3.48833 3.59369 3.64139 3.74177 4.24888 4.29184 4.49860 4.53641 4.56779 4.60026 4.65394 4.71075 4.78619 4.88449 5.02306 5.23051

9.69860 0.3882 2.3403 0.3622 2.3997 |XX|YY|ZZ|XY|XZ|YZ| -60.9711 -67.4256 -72.6373 -0.8908 0.8464 1.1450

|XX|YY|ZZ|XY|XZ|YZ| 6.0402 -0.4142 -5.6260 -0.8908 0.8464 1.1450

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -29.8644 28.9161 4.5508 24.1260 11.7976 -0.5074 3.8001 7.8496 4.4663 1.0035

0 |0.57532986|-0.02245586|0.64401996|-0.00221998|-0.00503048|0.61489393|-0.24795695|-0.04834875|-0.01658570|0.87713673|-0.04095336|-0.12415099|-0.00136285|-0.01278642|0.62602365|-0.01644447|-0.00248000|-0.08021265|0.08044790|-0.03373294|0.19694530|-0.02169015|0.01406919|-0.00311268|-0.31834518|0.11794994|-0.03631027|0.68951082|-0.01142146|0.01369745|-0.00235543|0.16160159|-0.24237526|0.03076407|-0.06090268|0.99177430|-0.00199689|0.00062815|0.00033347|-0.03889781|0.02519712|-0.08587698|0.06737945|-0.06752262|0.15212257|-0.00179396|0.00793397|-0.00169418|-0.10358695|0.04380943|-0.01623620|-0.25919831|-0.11343711|-0.01616097|0.96450230|0.00319199|0.00057154|0.00092054|-0.01789422|-0.00302902|-0.00135406|-0.12544037|-0.24600314|-0.00166194|0.09525854|0.84203949|-0.00114159|0.00125204|0.00518280|-0.01288354|0.00808008|0.01293277|-0.01312938|0.00002229|-0.05421890|0.08244928|-0.03983559|0.13658017|0.00051023|-0.00013020|-0.00031942|0.00390942|-0.01628804|0.00128828|-0.03413841|-0.00167675|-0.00162422|-0.27178582|0.08566256|-0.02912651|0.54727733|-0.00058269|0.00229849|-0.00001982|-0.00910004|0.00103833|-0.00090240|-0.00964417|0.02933108|-0.00363628|-0.01693596|-0.15862236|0.00559041|0.16275679|0.82170833|-0.00039057|0.00017196|0.00450468|0.00098144|-0.00239794|0.00201568|-0.00210863|-0.00300204|-0.01615350|-0.02017102|0.01538942|-0.04733189|0.03170086|-0.03969003|0.09915565|-0.00021569|0.00067233|-0.00011563|-0.00731490|0.00272375|-0.00101353|0.00433347|0.01205716|-0.00046903|-0.11583618|-0.06807647|-0.00735617|-0.21828555|-0.16801569|-0.00134145|0.95044385|0.00002591|-0.00096132|0.00004447|0.00137965|-0.00142312|0.00015712|0.00013022|-0.00391744|0.00032235|-0.03444964|-0.00405879|-0.00202513|-0.24130851|-0.59931476|0.01756661|0.19304034|0.85943900|0.00000630|0.00011433|-0.00024400|-0.00074646|0.00026245|-0.00032991|0.00002952|0.00161448|0.00233648|-0.00981739|-0.00544302|0.01144706|0.00420753|0.02437089|-0.07259878|0.06184097|-0.03414399|0.17777058|-0.00013590|-0.00064281|-0.00031956|-0.00841997|0.01639125|-0.00240894|0.01589556|0.00663694|0.00144572|-0.00581321|-0.02675366|0.00150477|0.02205460|-0.00796841|-0.00020114|-0.19316334|0.07385491|-0.01614006|0.57314138|-0.00025602|0.00096370|0.00005106|0.00384078|0.00620719|0.00067786|0.00512287|-0.00828218|0.00128527|-0.01866513|-0.05714891|0.00182895|-0.01044995|-0.07705260|0.00736742|0.04965734|-0.14778488|0.00988489|0.13788791|1.02517276|-0.00027065|0.00000317|0.00203134|-0.00198090|0.00203414|0.00444215|0.00159039|0.00130011|0.00015508|0.00136758|0.00132424|-0.00499234|-0.00041796|0.00776981|0.03381827|-0.01398481|0.01174717|-0.08933541|0.02929369|-0.05161371|0.16717632|0.00028362|-0.00022929|0.00008759|0.00274443|-0.00593342|0.00078854|-0.00695224|-0.00517874|-0.00047670|-0.00311279|-0.00250848|-0.00008972|-0.00914314|0.01460897|-0.00220284|0.02077210|0.01976217|-0.00004625|-0.16271931|-0.10928215|-0.00134549|0.74860700|0.00002225|0.00000256|0.00002300|0.00130029|-0.00168088|0.00018153|-0.00006959|0.00026854|-0.00001833|-0.00542155|0.00133180|-0.00054477|0.00968929|0.00468202|0.00066811|-0.00546840|-0.03920101|0.00288560|-0.10400296|-0.59670439|0.03017712|0.04336768|0.96337582|0.00002975|-0.00002347|-0.00006204|0.00018440|-0.00056079|-0.00029377|-0.00071427|-0.00042816|0.00004357|-0.00002885|-0.00017298|0.00185978|-0.00178243|0.00108501|0.00115220|0.00190396|0.00498365|0.00413327|-0.00142594|0.02909017|-0.06433588|0.04872797|-0.05380627|0.15019785|0.00241065|0.00064767|0.00036676|-0.02680978|-0.09874335|0.00148421|-0.03455174|-0.01165024|-0.00504388|-0.13202883|0.02668350|-0.00532609|-0.04220515|0.04387577|-0.00864736|-0.04897104|0.00636117|-0.00595417|-0.22317682|-0.02393705|-0.01351680|-0.00291857|-0.02280100|0.00124377|0.93265606|0.00117737|-0.00954259|0.00077317|-0.02402993|0.00816639|-0.00174362|-0.03540005|-0.07836852|0.00250801|0.04057157|-0.32290827|0.02122088|0.03653314|-0.01325932|0.00571808|0.01097496|0.01510707|0.00031329|-0.08453138|-0.14224624|-0.00218013|-0.03292188|-0.01379645|-0.00160770|0.04265881|0.68540463|-0.00012052|0.00087066|0.00244824|-0.00238766|-0.01153836|0.01418510|-0.00513735|0.00432509|0.01561655|-0.00697448|0.02335990|-0.09070890|-0.00730453|0.00622222|0.00578136|-0.00596899|-0.00011799|0.00675725|-0.00911648|0.00306425|-0.06724898|0.00179165|-0.00072992|0.00516805|0.08196690|-0.03662877|0.17850751|-0.00367129|-0.03257299|0.00115255|-0.15374095|-0.00833483|-0.00669361|0.04135451|-0.00277391|0.00312361|-0.06981740|0.07514575|-0.01612929|0.00911561|-0.00724270|0.00221855|-0.00390952|0.00504037|-0.00094218|-0.02311534|-0.01693835|-0.00055053|0.00571920|0.00766238|-0.00027641|-0.40339016|0.00836151|-0.04042433|0.78211647|-0.00592326|-0.00178560|-0.00038043|-0.06347763|-0.24734824|0.00547656|0.06553663|-0.05911784|0.01302084|0.01171046|-0.02518218|0.00353142|0.01144417|-0.01017650|0.00212417|-0.00906905|-0.00562561|-0.00027881|-0.02157600|0.01095921|-0.00413380|0.00253052|0.00159984|0.00036133|0.03125173|-0.12888122|0.00889622|-0.11884717|0.70859428|0.00019874|-0.00324471|0.00085820|-0.00521373|0.01181220|-0.07826906|0.00199815|0.00588692|0.01234935|-0.01161505|0.00563225|0.01314564|-0.00054858|0.00004341|-0.00007570|-0.00004013|0.00114842|0.00101710|-0.00103725|-0.00199059|-0.00155003|0.00067351|0.00067925|0.00055129|-0.04402782|0.00809744|-0.07925450|0.08763476|-0.05384998|0.20024295|0.00167365|0.00018880|0.00017217|0.01677589|-0.00545334|0.00192842|0.00017186|-0.00566799|0.00090566|-0.00623017|-0.00553939|-0.00199048|-0.00076008|0.00120858|-0.00048201|0.00023933|0.00072400|-0.00004188|0.00015775|0.00076161|0.00013132|0.00019152|-0.00032129|0.00050711|-0.01392307|0.03280614|-0.00458921|-0.16495913|0.06633259|-0.02007088|0.63391921|0.00040979|0.00093941|-0.00023436|0.01761732|-0.01798308|0.00464041|-0.00391143|-0.00384692|-0.00029630|-0.00471597|0.00593942|-0.00136927|0.00006299|-0.00028750|0.00034122|-0.00102984|0.00146674|-0.00026263|0.00107074|-0.00118430|0.00020912|-0.00060140|0.00094260|-0.00045715|0.00490956|0.00511229|0.00021210|0.07309263|-0.20131635|0.02902318|0.00733973|0.58167316|0.00000556|-0.00063786|-0.00190673|0.00142441|0.00100780|0.00027932|-0.00204480|-0.00155675|0.00440465|-0.00165262|0.00453563|0.00591043|0.00104098|-0.00002729|0.00182902|-0.00000570|0.00013472|0.00018120|0.00163295|-0.00037278|-0.00272062|-0.00022893|-0.00015928|-0.00015339|-0.00122619|0.00017598|-0.00197685|-0.01773979|0.01698199|-0.08537441|-0.01016622|-0.03757904|0.63990096|-0.00102321|-0.00022821|0.00027761|-0.00321597|0.00148166|-0.00015623|0.00003961|0.00132898|-0.00063247|0.00182118|-0.00040107|0.00044618|-0.00054214|0.00111953|-0.00031960|0.00110377|-0.00121940|0.00021748|-0.00142777|0.00010870|0.00002061|-0.00189345|-0.00221491|0.00096227|0.00078604|-0.00173489|0.00029781|0.01301546|0.01984676|0.01182131|-0.11089283|-0.02003071|-0.02685974|0.32747720|0.00012542|-0.00013387|0.00007934|0.00460477|-0.00069116|-0.00144938|-0.00020211|-0.00170205|0.00087134|0.00068731|-0.00254121|0.00025580|-0.00105362|0.00072838|0.00003588|0.00093996|-0.00026752|-0.00004463|-0.00188675|0.00025318|-0.00027535|0.00077213|-0.00015588|0.00048317|-0.00147342|0.00383255|0.00023386|-0.01290212|-0.03731862|-0.02035541|-0.06120933|-0.20150573|-0.04576828|-0.16193243|0.65722368|-0.00023367|-0.00016040|-0.00014448|-0.00158222|0.00101201|0.00007076|-0.00013252|0.00078175|-0.00031186|0.00029591|-0.00009966|0.00022281|-0.00004799|0.00010198|-0.00006290|0.00000982|-0.00013273|0.00000866|0.00006692|0.00014873|-0.00022281|0.00042330|0.00048193|0.00103192|-0.00008126|0.00045813|0.00032796|0.00450051|0.00625471|0.00605275|-0.06282015|-0.06681257|-0.15246545|0.09232606|-0.03807603|0.71226256|-0.09789511|0.02818408|-0.09567681|-0.01748035|0.01220907|-0.03160360|0.00040894|-0.00294130|-0.00122348|-0.00314007|-0.00190643|0.00083273|0.00022236|-0.00069448|0.00107653|-0.00051515|0.00021674|-0.00011121|0.00014428|0.00009312|0.00029940|-0.00000927|-0.00000905|0.00001003|-0.00179826|0.00159044|0.00005394|0.00198427|0.00109740|0.00056273|-0.00043460|-0.00018539|-0.00050225|0.00035560|-0.00012214|0.00017067|0.10764619|0.02776404|-0.07920111|0.06534236|-0.00491731|0.00548309|-0.01222609|0.00129777|-0.00019217|0.00005291|-0.00171122|-0.00105889|-0.00039990|0.00026610|-0.00026661|0.00040782|-0.00025218|0.00011221|-0.00003318|-0.00015785|0.00000744|0.00013826|0.00010850|0.00003285|0.00000063|0.00015659|0.00088386|0.00014813|-0.00026507|-0.00010207|-0.00009011|-0.00010631|-0.00002788|-0.00022490|0.00017413|0.00008254|0.00008122|-0.02994078|0.07802219|-0.09493974|0.06590923|-0.27850826|-0.00137292|-0.00084884|0.00325471|0.00099033|-0.00062276|0.00016807|-0.00038531|-0.00084367|-0.00010940|0.00010496|-0.00019719|0.00002533|-0.00013456|0.00008180|-0.00002349|0.00012805|0.00005463|0.00004143|-0.00004678|0.00000321|-0.00000602|-0.00096919|0.00021029|-0.00016133|0.00013792|0.00082439|0.00058480|-0.00105340|-0.00011624|0.00014383|0.00051677|0.00010789|0.00013766|0.10566093|-0.07357842|0.30016685|-0.14826695|0.06215726|0.11656968|-0.02374403|0.01604502|0.02323046|0.00032249|-0.00287710|0.00171427|-0.00301115|-0.00228515|-0.00120447|0.00045615|-0.00085757|-0.00086280|-0.00054589|0.00024855|-0.00002270|0.00022867|0.00005360|-0.00026307|-0.00001421|-0.00000433|-0.00001025|-0.00192362|0.00160560|-0.00056136|0.00207755|0.00131219|-0.00073016|-0.00111902|-0.00021602|0.00053239|0.00060466|0.00012566|0.00001090|0.00985004|-0.00686917|-0.00965402|0.16314994|0.06131821|-0.10168154|-0.07838668|-0.00701222|0.00743688|0.01080697|0.00069663|0.00000371|0.00010158|-0.00135696|-0.00109065|0.00004466|0.00022235|-0.00024226|-0.00026954|-0.00020323|0.00009760|-0.00002064|-0.00005024|0.00000569|-0.00017456|0.00008902|0.00002389|0.00000879|-0.00009665|0.00096219|-0.00032013|0.00024892|-0.00047321|0.00022324|-0.00065027|-0.00001710|0.00000405|0.00011245|0.00006187|0.00001004|-0.00727712|0.00478434|0.00805858|-0.06785961|0.10373092|0.11577488|-0.07886168|-0.20437136|-0.00359291|0.00392145|0.00727707|-0.00125488|0.00004772|0.00012146|0.00011781|0.00044104|-0.00044592|-0.00009848|0.00007365|-0.00017105|0.00006401|-0.00004037|0.00001544|-0.00002659|-0.00001709|-0.00002344|0.00002126|-0.00002001|0.00000646|0.00039323|0.00007437|-0.00009481|0.00041647|-0.00061472|0.00069795|0.00108747|0.00010534|-0.00018107|-0.00061385|-0.00025832|-0.00003462|0.01922988|-0.01460297|-0.02486021|-0.12736329|0.08864748|0.21815469|-0.05937087|-0.00894664|0.00047349|-0.00015601|-0.04067789|0.00323273|0.00217573|0.00024769|0.00024718|-0.00034322|-0.00038931|-0.00000857|0.00025237|0.00022671|0.00002054|-0.00015900|-0.00020062|-0.00000099|-0.00027829|0.00034439|-0.00005392|-0.00001389|0.00001492|-0.00000300|-0.00021246|-0.00183442|0.00007728|-0.00625073|0.00073459|-0.00085258|-0.00107687|0.00049556|-0.00000205|0.00046478|-0.00001953|0.00007469|0.00037846|0.01464303|0.00052740|0.00130112|0.02182519|-0.00359009|0.06314262|-0.01281160|-0.34480577|0.02098537|0.00098710|-0.00975477|0.00075351|0.00176770|0.00125687|0.00011610|-0.00114664|-0.00005155|-0.00016118|0.00027626|0.00001550|0.00002881|-0.00018190|-0.00011211|-0.00000701|-0.00003602|0.00023402|-0.00002928|0.00000715|-0.00002545|0.00000930|0.00015469|-0.00054085|0.00004644|-0.00164948|0.00124042|-0.00011290|0.00043332|0.00054963|-0.00006300|-0.00025587|-0.00032407|-0.00006116|0.00037185|-0.00813134|0.00109806|0.00009282|-0.01310137|0.00089218|0.01301402|0.37307781|0.00075684|0.02152663|-0.05963371|0.00013932|-0.00412344|-0.00085630|0.00008157|-0.00003486|0.00015410|0.00009439|-0.00009056|-0.00014840|0.00000451|0.00002998|-0.00009522|0.00000123|-0.00001691|0.00001109|-0.00001685|0.00001674|-0.00010661|-0.00000591|0.00000359|0.00001192|-0.00012018|-0.00010633|0.00030451|-0.00057551|-0.00008429|0.00106313|-0.00001242|0.00008558|-0.00005391|-0.00002019|-0.00006843|0.00004078|0.00201268|0.03495028|-0.00046958|-0.00228190|-0.02871125|0.00358110|0.00008362|-0.02346017|0.05599084|0.00162283|0.00036713|0.00068271|0.01091277|0.02198673|-0.00082586|-0.07600895|0.03619428|-0.00800624|0.00942894|-0.03761880|0.00417656|0.00227106|0.00184137|0.00036434|-0.00008949|-0.00043098|0.00005060|0.00054499|-0.00151421|-0.00014534|-0.00053566|0.00007215|-0.00005754|-0.00654207|-0.00002293|-0.00111793|-0.00451707|0.00372314|-0.00149568|0.00127450|0.00074059|0.00008722|-0.00018728|0.00039219|-0.00014048|0.00011595|-0.00017408|0.00003625|-0.00003284|-0.00012518|-0.00002162|-0.00039754|-0.00066686|-0.00002867|0.06224241|-0.00016713|0.00018021|-0.00035583|-0.00418420|-0.00655903|0.00027136|0.02490503|-0.39557136|0.02927838|0.00447446|-0.01536272|0.00142000|0.00049673|0.00049810|-0.00013168|-0.00052206|-0.00019924|-0.00005129|0.00040873|-0.00032906|0.00023694|-0.00023738|0.00000545|-0.00002168|-0.00313649|0.00145802|-0.00017705|0.00243727|-0.00042345|0.00067259|-0.00057617|0.00006056|0.00005055|0.00012337|-0.00020894|0.00004698|0.00000903|0.00013757|-0.00001722|0.00010014|0.00009082|0.00002045|0.00052513|0.00041322|0.00004911|-0.02475541|0.41606686|0.00076752|-0.00030144|-0.00445323|0.00114463|0.00311173|0.00348463|-0.00698890|0.03092827|-0.03358604|0.00092953|-0.00382235|-0.00264834|0.00041309|0.00000157|-0.00205907|0.00005123|-0.00003137|-0.00023408|-0.00025656|-0.00002462|0.00260537|-0.00005798|0.00001972|-0.00001711|-0.00099257|0.00023228|0.00318739|-0.00127943|0.00084213|0.00501450|0.00015465|0.00007422|0.00130846|-0.00018280|0.00043080|-0.00011748|-0.00068479|0.00023996|-0.00003860|0.00063995|-0.00025988|0.00016576|-0.00011814|-0.00008462|0.00029069|0.00632195|-0.03124480|0.02732126|0.00006999|-0.00000803|0.00008612|-0.00057156|-0.00040347|-0.00006556|-0.00013799|0.00056885|-0.00027299|0.00144914|-0.00247927|-0.00096506|-0.01048699|-0.00287899|-0.00000982|-0.38747706|-0.02332297|-0.03247067|-0.00765260|-0.00702526|-0.00065855|0.00008851|0.00014440|0.00008094|-0.00127359|0.00206782|-0.00037862|0.00031255|-0.00055870|-0.00005561|0.00009951|-0.00007219|0.00004876|-0.00005229|0.00007473|-0.00000833|-0.00001817|0.00001265|-0.00001331|-0.00004917|0.00000220|0.00000122|-0.00002403|-0.00002744|-0.00000036|-0.00003957|-0.00004626|-0.00000889|0.40528544|-0.00007256|0.00035473|-0.00011222|-0.00057774|0.00012967|-0.00003905|0.00066191|0.00282314|0.00014269|-0.00661236|-0.00692261|0.00075665|-0.03746183|0.00108696|-0.00441836|-0.01227250|-0.07183124|0.00100450|0.02115726|0.01053311|0.00163182|0.00002592|0.00186773|-0.00020047|0.00429463|-0.00634110|0.00098064|-0.00079221|0.00120815|-0.00005648|-0.00014940|-0.00005951|-0.00007008|0.00009909|-0.00004968|0.00001593|-0.00010063|-0.00003998|-0.00001585|-0.00007529|-0.00002370|0.00000573|0.00005701|0.00001379|0.00000612|0.00004132|-0.00004797|0.00001110|0.03290771|0.06798493|0.00011647|-0.00008292|-0.00087655|-0.00006438|0.00005140|0.00025943|-0.00019771|0.00000379|0.00265937|-0.00083968|0.00141770|0.01223442|0.00291922|-0.00085600|-0.00787831|-0.03354656|-0.00022530|-0.04586546|-0.00270341|-0.00127126|0.00389745|0.00012335|-0.00020502|-0.00095613|-0.00055204|0.00064754|0.00085329|-0.00008067|-0.00010009|0.00160337|0.00002545|0.00001541|-0.00025317|-0.00000462|-0.00001707|-0.00002102|-0.00017764|-0.00006138|-0.00000348|0.00016795|0.00006107|0.00002782|-0.00000472|-0.00000438|-0.00000545|-0.00002075|0.00000403|0.00007935|0.03472759|0.00042116|0.03420337|0.00004479|-0.00002359|0.00001597|-0.00003604|0.00000141|0.00004524|-0.00000343|-0.00026153|0.00001642|-0.00022957|0.00012342|-0.00000025|-0.00012616|-0.00072938|-0.00020862|0.00093379|0.00182442|0.00091432|-0.00285318|-0.00083877|-0.00081317|-0.35421921|-0.08645626|-0.02152162|0.00217901|0.00001591|-0.00088000|-0.00011513|0.00003583|0.00001163|0.00019307|0.00022843|0.00017441|-0.00104078|-0.00007402|0.00012633|-0.00001270|0.00001002|-0.00000385|-0.00001211|0.00000945|-0.00000326|-0.00001213|-0.00002715|-0.00000233|-0.00003967|-0.00002098|0.00004276|0.00030726|-0.00081352|0.00003915|0.36930539|0.00006512|-0.00007013|0.00000721|-0.00003620|-0.00038132|-0.00002288|-0.00026287|-0.00074389|0.00001944|-0.00117696|-0.00064148|-0.00007157|-0.00034333|0.00057249|0.00011429|-0.00084473|0.00144934|-0.00097418|-0.03766769|-0.00575643|-0.00257084|-0.07998228|-0.09693724|-0.00330550|0.00203595|-0.00350787|0.00135740|0.00027660|-0.00029379|0.00008421|-0.00002712|-0.00052341|-0.00020426|0.00119130|0.00037438|-0.00018821|-0.00001939|0.00000567|-0.00001649|-0.00002232|0.00000719|0.00001199|-0.00002864|-0.00000548|-0.00000017|-0.00013620|-0.00007016|-0.00005018|0.00070189|-0.00045267|0.00015410|0.09640812|0.09348632|0.00000872|-0.00000700|-0.00006234|0.00010825|-0.00003612|-0.00054009|-0.00005732|-0.00001789|0.00003208|0.00014853|0.00007039|-0.00017710|-0.00032475|0.00009936|0.00276292|0.00121515|-0.00076805|-0.01061554|0.00186579|0.00083349|0.00672914|-0.02218210|-0.00376636|-0.04532730|-0.00125997|0.00099611|0.01231435|-0.00005260|0.00001663|-0.00063215|-0.00005897|-0.00006784|0.00061049|0.00003248|0.00005150|0.00004896|-0.00001031|0.00000026|0.00000052|0.00001638|0.00000408|-0.00000120|-0.00000022|-0.00000159|0.00001888|0.00007155|-0.00003170|-0.00052480|-0.00009239|0.00001737|0.00061418|0.02352437|0.00394001|0.02952433|0.00004922|0.00001130|-0.00001123|0.00003456|-0.00010346|-0.00000214|-0.00020841|0.00002048|-0.00002412|-0.00016544|0.00102231|-0.00012738|0.00087772|-0.00134364|0.00047627|-0.00110830|-0.00183196|-0.00095481|0.01506270|-0.00889863|0.00136137|-0.23577993|0.16509767|-0.02780983|0.00033052|-0.00043114|0.00053875|-0.00022234|0.00004314|0.00016473|-0.00015400|-0.00123121|-0.00081216|-0.00125567|0.00087155|-0.00003390|-0.00002237|-0.00001021|-0.00002461|-0.00003743|-0.00000465|0.00002876|-0.00000827|0.00001915|0.00000363|0.00000650|0.00001951|-0.00002514|0.00022170|-0.00034181|0.00008728|-0.01409198|0.01988635|-0.00295238|0.23653799|0.00000277|0.00003304|-0.00000404|-0.00035612|0.00017620|-0.00003201|0.00048427|0.00047782|0.00001636|-0.00044956|0.00069455|-0.00003561|0.00179251|-0.00253705|0.00010040|-0.00429857|-0.00254027|0.00073369|0.02839469|-0.01856509|0.00434473|0.15527914|-0.22539480|0.02447312|0.00024045|0.00092244|-0.00051365|-0.00050340|-0.00057276|0.00005774|-0.00060158|-0.00053049|-0.00014812|0.00197785|-0.00066675|-0.00026179|-0.00002479|-0.00001668|-0.00001159|-0.00003046|-0.00001331|0.00001135|-0.00000423|0.00001167|-0.00000006|0.00000756|0.00001066|0.00001202|0.00031396|-0.00026717|0.00001997|-0.00923950|0.01322653|-0.00132022|-0.17346088|0.23510209|-0.00001194|0.00001135|0.00005818|-0.00000401|0.00004719|0.00041784|0.00004934|-0.00001786|-0.00012681|-0.00010600|0.00001311|0.00113299|0.00043698|-0.00019351|-0.00453487|-0.00121857|0.00124775|0.01553165|-0.00161703|0.00146761|0.01008708|-0.02608592|0.02385164|-0.05309732|0.00070558|-0.00055212|-0.00792108|0.00020472|0.00003619|0.00021885|-0.00034967|0.00058867|0.00036833|-0.00076589|-0.00051539|-0.00129893|-0.00000303|0.00000113|-0.00000117|0.00000765|0.00000225|-0.00000974|0.00000561|-0.00000521|-0.00001762|-0.00002405|0.00001362|0.00023540|0.00007763|-0.00009081|-0.00055163|-0.00136557|0.00162888|0.00526790|0.02959886|-0.02739681|0.03461864|-0.00036661|-0.00062504|0.00025651|0.00004056|-0.00163535|-0.00049288|-0.00111848|0.00010722|-0.00027965|-0.00066507|0.00089802|-0.00061566|-0.00019478|0.00067064|-0.00021033|0.00017014|-0.00017240|0.00001422|0.00025840|0.00013925|0.00004817|-0.00007190|-0.00015403|0.00007459|0.00070307|0.00339863|0.00084861|-0.02237175|-0.00434083|0.00526063|-0.29710641|-0.04746827|0.06176587|-0.00773687|-0.01172702|-0.00424500|0.00028324|-0.00001219|0.00060359|0.00066314|-0.00003223|-0.00058739|0.00058180|-0.00034678|-0.00004044|0.00002389|0.00008244|-0.00001980|-0.00004411|0.00004224|0.00000663|-0.00010195|0.00002433|-0.00004826|0.00019793|0.00008674|-0.00006074|0.32606262|0.00005984|-0.00100371|-0.00041830|-0.00062989|0.00099842|0.00013316|0.00064201|0.00033260|-0.00001197|0.00145721|-0.00044784|0.00094008|0.00000886|-0.00029135|0.00020663|0.00022739|-0.00025373|0.00003850|-0.00063161|-0.00007953|-0.00017646|0.00022999|-0.00015835|0.00016676|0.00134779|-0.00459553|-0.00005547|0.03156199|0.00875167|-0.00734791|-0.05107801|-0.07453101|0.01521083|-0.03588618|-0.01740041|-0.00158090|-0.00023164|-0.00043501|0.00012297|-0.00035134|-0.00062654|0.00014613|0.00009396|0.00002663|0.00010402|-0.00007500|-0.00001209|-0.00002598|0.00002331|-0.00000580|-0.00001350|-0.00008312|0.00015983|-0.00003483|0.00038517|0.00010259|-0.00015561|0.06216426|0.08791236|-0.00002749|0.00021624|0.00035016|0.00065414|-0.00005623|0.00055074|-0.00005173|-0.00035037|-0.00017523|-0.00027805|0.00002321|0.00000078|-0.00014404|0.00005346|-0.00007822|0.00002880|0.00003899|-0.00002391|-0.00023894|-0.00008312|-0.00005116|-0.00002110|-0.00006505|0.00012024|-0.00008795|0.00086832|0.00065797|-0.00918876|-0.00033104|0.00272726|0.06367046|0.01498144|-0.08295970|-0.02671524|-0.01304836|0.00590559|-0.00004714|-0.00034280|-0.00029663|0.00013666|0.00020854|0.00009590|-0.00010381|0.00003999|-0.00015110|0.00006329|-0.00001411|-0.00003706|0.00000126|-0.00000551|-0.00000154|-0.00004483|0.00004842|-0.00007751|0.00013525|0.00001355|-0.00009694|-0.06407060|-0.01232732|0.08017325|0.00007198|-0.00008298|0.00009930|-0.00060481|-0.00110943|-0.00032675|-0.00186277|0.00020898|0.00016157|0.00019133|0.00258674|0.00085860|0.00038074|0.00005347|0.00023833|0.00001975|-0.00002198|0.00005063|0.00058324|0.00000754|-0.00027290|-0.00017063|-0.00016888|0.00019989|0.00056023|-0.00045517|-0.00061766|0.00027217|0.00914220|-0.02276353|-0.06291058|-0.00482455|0.01230417|0.00095222|0.00300470|-0.01754850|0.00001251|0.00001406|-0.00002420|0.00033152|0.00023449|-0.00016453|0.00010718|-0.00007850|-0.00012567|-0.00006967|0.00006327|0.00015319|-0.00000745|-0.00000591|-0.00003004|0.00000776|-0.00004855|0.00012190|-0.00006049|-0.00008194|-0.00024511|-0.00065715|-0.01035674|0.03633670|0.06242227|0.00036849|0.00024675|0.00063442|0.00092858|0.00044718|0.00018361|0.00280090|0.00039615|-0.00058971|0.00025789|-0.00547628|-0.00058715|-0.00058553|0.00009926|-0.00037637|0.00001981|-0.00018638|-0.00002353|-0.00041164|0.00083217|0.00048827|0.00036522|-0.00007421|0.00003933|-0.00312072|0.00200191|-0.00007308|0.00382396|-0.01110438|0.02829696|-0.00345709|-0.07849983|0.08073611|-0.00363033|0.00688080|-0.03884621|-0.00034518|-0.00012536|-0.00021817|-0.00016161|0.00011137|-0.00003829|-0.00007711|-0.00002622|-0.00011822|0.00007068|-0.00012544|-0.00013605|0.00002222|0.00001947|0.00005464|0.00000500|0.00008312|-0.00003711|0.00016587|0.00009209|-0.00008299|-0.00067703|-0.00064360|0.00785792|0.00438659|0.08933919|0.00008266|0.00009027|-0.00018395|-0.00085346|-0.00078957|-0.00016289|-0.00048699|0.00035154|-0.00004998|0.00004928|0.00067821|0.00003252|-0.00018215|-0.00011791|0.00004782|-0.00010567|0.00020848|-0.00002599|-0.00030636|-0.00054028|-0.00023520|-0.00020527|0.00028931|0.00001782|0.00144070|0.00022459|0.00087320|-0.00215630|0.00471535|0.00014560|0.01029845|0.06791830|-0.31191342|-0.00387837|0.00107669|-0.02312240|0.00012205|0.00015719|-0.00005155|-0.00006676|-0.00005104|0.00006807|0.00000692|0.00005118|0.00006441|-0.00008287|0.00003278|0.00001804|-0.00001124|-0.00000643|-0.00002064|-0.00002334|-0.00000998|-0.00004460|0.00001902|0.00000923|-0.00013022|0.00288711|0.00370704|-0.00858234|-0.00674996|-0.07290502|0.34417898|0.00022932|-0.00004724|-0.00012198|0.00000143|0.00023506|-0.00014537|-0.00001648|-0.00028493|0.00008341|-0.00044084|0.00069815|-0.00046234|0.00022807|-0.00036092|0.00005586|-0.00026909|0.00040734|-0.00010467|-0.00008738|-0.00012290|0.00033666|-0.00039370|-0.00011224|-0.00046140|-0.00005365|0.00001167|0.00026127|0.00070322|0.00044005|0.00145160|-0.00192446|-0.00062292|-0.01881175|-0.02614791|-0.00056350|0.05150512|-0.00007244|-0.00002008|-0.00004436|-0.00019269|-0.00006280|0.00012230|-0.00008834|0.00005125|0.00004935|-0.00002367|-0.00000427|0.00001747|0.00002228|-0.00004288|0.00002691|0.00003636|-0.00001553|-0.00003388|0.00018054|-0.00021438|0.00086638|0.00022661|0.00145603|-0.00072172|-0.00001644|-0.00171186|-0.00076796|0.02934331|-0.00006712|-0.00004929|-0.00013790|-0.00016812|-0.00065219|0.00033863|-0.00051256|0.00008104|-0.00012029|-0.00000748|0.00083755|-0.00001096|0.00025088|-0.00007239|0.00005321|-0.00008189|0.00005058|0.00000566|0.00050631|-0.00003932|-0.00011495|-0.00018068|-0.00001172|-0.00017511|0.00093907|-0.00037879|0.00040942|-0.00101188|0.00206798|-0.00005359|0.00099392|0.00859295|-0.03972993|0.01196205|-0.09570428|0.09044083|0.00008833|0.00005768|0.00008451|-0.00003829|-0.00002178|-0.00001997|0.00002687|0.00001728|0.00004184|-0.00000098|0.00001527|-0.00002611|-0.00001895|0.00000468|-0.00000364|-0.00003437|-0.00002594|0.00000516|0.00001820|-0.00000804|0.00025395|-0.00000466|0.00091227|0.00059816|-0.00265037|-0.00550525|-0.00488788|-0.00494470|0.09597938|-0.00001381|0.00003288|-0.00003369|-0.00005281|-0.00034977|0.00020227|-0.00002004|0.00025951|-0.00008650|0.00011575|-0.00020087|0.00000934|-0.00002642|0.00010729|-0.00004369|0.00002944|-0.00012046|0.00004459|0.00014078|0.00009834|-0.00005196|0.00011692|-0.00001916|0.00003051|0.00016812|-0.00019076|0.00015496|0.00032267|0.00036772|0.00121061|0.00455000|0.00836889|-0.02166097|-0.00435585|0.08302566|-0.46451933|0.00003838|0.00002673|0.00001919|-0.00000373|0.00000019|0.00001095|0.00001456|0.00001173|0.00001981|0.00000154|0.00000518|-0.00003325|-0.00002120|0.00002155|0.00000208|-0.00004959|0.00001375|0.00004112|0.00020041|0.00006561|-0.00020767|-0.00060685|0.00085690|0.00172088|-0.00223372|-0.00479170|-0.00059245|-0.00244136|-0.08679303|0.48781769|0.00009055|0.00010992|-0.00006327|0.00042765|-0.00041095|0.00027963|0.00001955|0.00010157|0.00003113|-0.00019391|0.00002165|0.00028837|0.00011255|-0.00000717|0.00002345|-0.00015601|-0.00005733|0.00002186|0.00077155|-0.00008870|-0.00017509|-0.00045847|-0.00016655|0.00016686|0.00015322|-0.00041177|-0.00025708|-0.00059020|-0.00138875|-0.00132678|0.00679495|-0.02105744|0.00103550|-0.19120436|0.24156759|-0.06263621|-0.00000335|-0.00001043|-0.00003994|-0.00003619|-0.00002777|0.00005961|-0.00001240|0.00005293|0.00000330|0.00003963|0.00000526|-0.00002096|-0.00002181|0.00003154|-0.00001781|-0.00011340|0.00002214|-0.00003996|-0.00038473|0.00068547|-0.00009522|0.00122368|-0.00033427|0.00071483|0.00044709|0.00096286|0.00097051|-0.00124401|-0.00506359|0.00412679|0.18433844|0.00017987|0.00007809|-0.00006259|0.00125873|-0.00007795|-0.00040237|0.00028075|-0.00032192|0.00029692|-0.00007429|-0.00086843|0.00009787|-0.00016487|0.00006377|-0.00000808|0.00000348|-0.00004512|0.00005462|0.00000829|0.00000446|-0.00013583|-0.00009071|0.00000727|0.00005801|-0.00059845|0.00051539|0.00002808|-0.00381726|-0.00469973|-0.00455612|0.02404860|-0.02496365|0.00770389|0.18800814|-0.31076721|0.04638541|-0.00006174|-0.00001236|-0.00006910|-0.00009259|-0.00002501|0.00007454|-0.00007068|0.00002213|0.00000079|0.00008350|-0.00002728|0.00010358|0.00000179|0.00001506|-0.00001022|-0.00005983|0.00004494|0.00005437|0.00009690|0.00026274|-0.00015303|-0.00041796|0.00128813|0.00167567|0.00018294|0.00121750|-0.00020205|0.00583163|-0.00614767|-0.00079619|-0.21453622|0.34443686|0.00006388|0.00000305|0.00003198|0.00113400|-0.00074072|0.00022390|-0.00037129|-0.00037679|0.00008897|0.00039175|-0.00028092|0.00008969|-0.00016894|0.00009138|-0.00000970|0.00015617|-0.00005923|0.00004222|-0.00026358|0.00004403|-0.00010917|0.00024091|0.00007015|-0.00007593|0.00003618|0.00049094|0.00022875|-0.00362234|-0.00367650|-0.00232749|0.01820415|-0.01936846|0.00668299|-0.04241373|0.03322472|-0.08378913|-0.00002971|0.00001288|-0.00001267|-0.00000177|0.00001222|-0.00002924|-0.00002594|-0.00004218|-0.00001337|0.00011104|-0.00005663|0.00003820|0.00000909|0.00000000|-0.00000076|0.00000584|0.00003455|0.00003775|0.00016337|-0.00013387|0.00005713|-0.00048834|0.00051524|0.00022856|0.00057828|0.00053234|-0.00033086|-0.03065954|0.03984200|-0.00405452|0.05695051|-0.05013817|0.08300268| 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| 75.9625 110.4640 138.7186 160.1836 188.9820 240.2345 253.9621 285.7967 331.6382 353.0542 439.1255 478.4077 579.0861 617.9659 636.6243 678.0848 704.6609 748.1117 761.7497 847.0116 861.5300 881.4426 951.1359 965.3412 1013.4246 1042.3827 1090.8603 1104.0534 1133.1495 1152.9962 1169.0705 1173.1519 1264.0020 1287.4760 1301.3211 1372.8510 1413.2504 1434.7596 1468.3476 1532.0964 1564.8034 1579.8620 1587.6688 1600.6861 1630.0052 1646.1322 1667.6378 1684.1082 1772.2476 1825.7182 1831.9511 1881.0673 3167.8518 3193.8842 3207.1593 3239.2357 3268.2499 3345.9630 3423.9043 3453.2343 3460.8246 3722.2441 3807.7169 2.6622 3.2389 3.9225 1.0820 3.4319 2.8249 2.5744 3.0739 2.0714 1.8421 4.0159 4.2631 4.4687 3.8258 3.7207 3.0148 3.2085 3.8724 2.5707 1.6822 6.1864 1.3927 2.4235 1.4647 1.3865 1.8101 1.5363 1.3550 2.9115 1.8978 1.5462 3.9210 2.5548 1.3391 1.5801 2.3453 1.7551 1.6713 2.3885 3.6327 1.4899 1.3869 1.6642 3.6467 1.0455 1.1026 1.0887 5.3068 6.7672 2.8274 1.5095 6.1312 1.0683 1.0384 1.0950 1.1025 1.1009 1.0646 1.0981 1.1155 1.0987 1.0507 1.0940 0.0091 0.0233 0.0445 0.0164 0.0722 0.0961 0.0978 0.1479 0.1342 0.1353 0.4563 0.5749 0.8829 0.8608 0.8885 0.8167 0.9387 1.2769 0.8789 0.7110 2.7054 0.6375 1.2917 0.8042 0.8390 1.1588 1.0771 0.9731 2.2027 1.4865 1.2451 3.1795 2.4049 1.3078 1.5766 2.6043 2.0654 2.0270 3.0341 5.0240 2.1494 2.0396 2.4716 5.5051 1.6367 1.7603 1.7839 8.8679 12.5229 5.5527 2.9847 12.7821 6.3163 6.2408 6.6357 6.8159 6.9286 7.0221 7.5848 7.8372 7.7532 8.5771 9.3457 3.4314 0.2449 5.1688 0.1188 1.5730 7.3049 1.7850 4.5319 21.1109 24.6151 3.9411 4.4740 1.5396 7.9526 9.6277 2.2216 11.9467 9.9830 7.0882 1.5244 0.9650 17.0283 20.5521 51.5899 5.0412 11.5041 4.0335 43.1276 11.0976 71.0369 1.9769 10.8157 9.0233 11.4708 13.5418 30.0695 2.2021 9.7433 67.0431 41.5314 1.6632 4.4721 12.2361 1.7152 4.7118 8.5564 2.1446 28.4680 1.8621 58.7226 22.6343 10.2983 67.2268 79.6943 47.3260 41.8057 34.1672 11.7054 6.2457 3.5519 0.7546 0.3251 0.7244 1.9225 3.4487 1.2243 0.5406 1.3640 3.0737 2.9301 1.7124 4.7523 0.6070 3.1459 1.3380 12.9957 0.4904 7.6586 3.5783 5.6690 15.1979 8.8512 3.5960 7.8483 2.0521 4.3447 8.5549 4.3620 11.3922 12.4700 9.8893 6.2462 10.2551 2.3828 3.5372 0.9437 8.2187 11.3604 47.3599 15.7756 6.5824 60.0746 50.6130 13.6829 7.1023 126.1328 24.9797 25.0567 32.0735 17.4937 77.1329 90.4929 20.2298 5.6746 526.4742 66.9999 195.5744 85.2951 91.0303 91.0288 103.7944 120.4008 71.7162 97.7481 120.5278 90.3767 0.7498 0.7472 0.7409 0.7464 0.5501 0.6767 0.5667 0.7263 0.6635 0.7465 0.7056 0.6480 0.2476 0.0727 0.6727 0.7490 0.5724 0.2822 0.4681 0.7494 0.2811 0.7442 0.2462 0.7161 0.7499 0.7023 0.1733 0.7499 0.7203 0.4243 0.6454 0.6388 0.5875 0.6679 0.5707 0.5263 0.5213 0.6248 0.7484 0.2661 0.7417 0.3816 0.3753 0.6373 0.7492 0.6511 0.7065 0.2789 0.3457 0.1232 0.6581 0.2724 0.2199 0.0306 0.5069 0.7477 0.7140 0.1765 0.2830 0.7471 0.2948 0.1487 0.6836 0.8570 0.8553 0.8512 0.8548 0.7098 0.8072 0.7235 0.8414 0.7977 0.8548 0.8274 0.7864 0.3969 0.1356 0.8043 0.8565 0.7281 0.4402 0.6377 0.8568 0.4389 0.8533 0.3951 0.8346 0.8571 0.8251 0.2954 0.8571 0.8374 0.5958 0.7845 0.7796 0.7401 0.8009 0.7267 0.6896 0.6853 0.7691 0.8561 0.4204 0.8517 0.5524 0.5458 0.7785 0.8566 0.7887 0.8280 0.4361 0.5138 0.2193 0.7938 0.4282 0.3606 0.0593 0.6728 0.8556 0.8331 0.3000 0.4412 0.8552 0.4554 0.2589 0.8121

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

1373.89052 1867.18609 3167.91269 0.99863 -0.05224 0.00010 0.05224 0.99863 0.00137 -0.00017 -0.00136 1.00000 1 0.06304 0.04639 0.02734 1.31360 0.96656 0.56969 109.29 158.93 199.59 230.47 271.90 345.64 365.39 411.20 477.15 507.97 631.80 688.32 833.18 889.12 915.96 975.61 1013.85 1076.37 1095.99 1218.66 1239.55 1268.20 1368.47 1388.91 1458.09 1499.76 1569.50 1588.49 1630.35 1658.90 1682.03 1687.90 1818.62 1852.39 1872.31 1975.23 2033.35 2064.30 2112.62 2204.34 2251.40 2273.07 2284.30 2303.03 2345.21 2368.42 2399.36 2423.06 2549.87 2626.80 2635.77 2706.44 4557.83 4595.29 4614.39 4660.54 4702.28 4814.09 4926.23 4968.43 4979.35 5355.48 5478.46 0.204590 0.214906 0.215850 0.168677 -510.274747 -510.264431 -510.263487 -510.310660 1.582190D-04 MUNgauss RevisionA2.1 retrievium 20-Dec-2022 GDB_13 Smiles: CC1=CN2N=CC(=C)C2=C1CN RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 28.446313 33.109019 9.061707

20.435916 8 6 7 6 2

|36.858105| |12.670078|36.858105| |7.465288|13.941597|36.858105| |5.230436|8.725353|14.086076|53.358707| |3.833213|5.377109|7.609459|18.906285|53.358707| |3.357446|4.562314|5.539972|12.339490|20.474260|36.858105| |3.683330|5.140669|5.480125|11.620130|11.239947|12.827950|36.858105| |3.104871|4.009519|4.027884|7.324429|7.285209|7.606398|14.379422|36.858105| |5.140251|8.487394|8.506619|19.089617|11.263170|8.338289|12.992509|7.453167|36.858105| |7.246566|13.238395|8.394921|11.770884|7.474969|5.224242|6.989307|5.393474|13.911372|36.858105| |5.921839|7.270136|5.118805|7.064194|5.339869|3.973489|5.350556|4.904677|7.378051|12.676351|36.858105| |4.234524|5.072754|4.098863|6.075456|4.961493|3.918879|5.504971|5.680391|6.362644|7.778762|13.066417|53.358707| |17.532974|8.824160|5.836927|6.107531|4.654590|3.078496|3.418665|2.962107|4.592689|6.398094|5.888841|5.579692|0.500000| |17.529747|8.825199|5.828724|6.106416|4.647101|3.073036|3.415614|2.959809|4.595827|6.409148|5.875623|5.966590|0.302218|0.500000| |17.565699|8.900965|7.112257|6.527357|5.005124|3.137485|3.278759|2.764693|4.364027|5.447315|4.461045|4.692820|0.302276|0.302304|0.500000| |6.405548|8.573260|17.818612|12.223885|9.053314|4.747175|4.379082|3.372536|5.867397|5.732071|4.015487|4.550080|0.142363|0.142103|0.197115|0.500000| |2.828042|3.634657|4.294461|8.286809|12.745048|17.763616|8.345185|6.580015|5.719388|4.054076|3.296958|4.540236|0.073015|0.072876|0.074563|0.108059|0.500000| |2.663402|3.323524|3.425720|6.054746|6.512344|6.907580|9.122740|17.711291|5.448809|4.163729|3.845630|5.970586|0.070897|0.070798|0.067317|0.082673|0.193741|0.500000| |3.130697|3.933331|3.724998|6.330168|5.896246|5.484558|9.108123|17.767945|6.623613|5.493863|5.625551|9.918429|0.084246|0.084315|0.076058|0.086504|0.133697|0.287008|0.500000| |6.819061|6.984734|4.736816|6.043246|4.649037|3.355227|4.198653|3.863744|5.590814|8.982460|17.484975|12.169474|0.191736|0.207561|0.136650|0.107080|0.079024|0.088182|0.119696|0.500000| |5.175281|6.012829|4.511791|6.268130|4.933634|3.715074|4.916729|4.683261|6.247296|8.922951|17.523752|12.575900|0.155963|0.136047|0.112281|0.101347|0.087215|0.103917|0.150903|0.303848|0.500000| |4.187612|4.990782|4.114111|6.060528|4.981839|3.890792|5.269855|5.280943|6.075762|7.134159|9.368605|25.868527|0.107974|0.124895|0.095994|0.093963|0.092306|0.116364|0.175614|0.217306|0.182194|0.500000| |3.739646|4.179169|3.427173|4.943249|4.173368|3.280240|4.358247|4.667092|4.803090|5.735879|9.354881|25.870465|0.103667|0.109327|0.085928|0.080150|0.079931|0.105876|0.166263|0.219262|0.225333|0.327801|0.500000| 509.938508 -2554.902601 923.369658 -70.574307 -1192.168742 681.689405 -510.479337 2.001061 403FFFFFFFFFFFF8 41AC6369A7FFFFFB 4145204EA0BE82F6 408FA80000000002 C022000000000000 413B63F900000000