Version2.5 2022-11-24T10:28:55Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 12-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: C=C1CCN(C=N)C=CC#CC1 RHF 6-31G(d) (6D,7F) C=C1CCN(C=N)C=CC#CC1 C1[X(C10H12N2)] 66 C1 204 C=C1CCN(C=N)C=CC#CC1 N=CN1C=CC#CCC(=C)CC1 C=C1CCN(C=N)C=CC#CC1 InChIKey=KHOPZNQRVCPEND-UHFFFAOYSA-N InChI=1S/C10H12N2/c1-10-5-3-2-4-7-12(9-11)8-6-10/h4,7,9,11H,1,5-6,8H2 InChI=1/C10H12N2/c1-10-5-3-2-4-7-12(9-11)8-6-10/h4,7,9,11H,1,5-6,8H2 C=C1CCN(C=N)C=CC#CC1 C01[X(C10H12N2)] 66 C1 204 C=C1CCN(C=N)C=CC#CC1 NCN1CCCCC[C@H](CC1)C C[C@@H]1CCCCCN(CN)CC1 InChIKey=KHUALIJIQUCLGK-SNVBAGLBSA-N InChI=1S/C10H22N2/c1-10-5-3-2-4-7-12(9-11)8-6-10/h10H,2-9,11H2,1H3/t10-/m1/s1 InChI=1/C10H22N2/c1-10-5-3-2-4-7-12(9-11)8-6-10/h10H,2-9,11H2,1H3/t10-/m1/s1 4.939377708129D+02 -2.494858951091D+03 670.9672829606 -494.4248459 1-A 1917.9714 43 161 204 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.58179 -15.51859 -11.30344 -11.27477 -11.26914 -11.25455 -11.24908 -11.24630 -11.23205 -11.21930 -11.21746 -11.21328 -1.28615 -1.17196 -1.11630 -1.08239 -1.01142 -1.00228 -0.93493 -0.87647 -0.85322 -0.76769 -0.73173 -0.70053 -0.67465 -0.65838 -0.64886 -0.63249 -0.61439 -0.60914 -0.58948 -0.56559 -0.55875 -0.54457 -0.50187 -0.49128 -0.47707 -0.44276 -0.41235 -0.37297 -0.35994 -0.34550 -0.31665 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.13674 0.16641 0.20271 0.21969 0.22613 0.25189 0.27014 0.28061 0.28414 0.29129 0.30459 0.32027 0.32648 0.33309 0.33601 0.36073 0.36634 0.38665 0.39452 0.43268 0.44414 0.46965 0.51259 0.51716 0.53492 0.55049 0.59132 0.61493 0.66792 0.68328 0.71205 0.71849 0.73584 0.76013 0.77498 0.78335 0.79736 0.81924 0.82428 0.83919 0.85677 0.86683 0.87882 0.89264 0.91052 0.91511 0.94568 0.95507 0.96333 0.98274 1.02258 1.03378 1.04825 1.06798 1.07598 1.10149 1.10778 1.11336 1.11830 1.13593 1.14485 1.15303 1.15726 1.17341 1.17811 1.18822 1.19861 1.20806 1.21214 1.24178 1.25197 1.26308 1.26852 1.28173 1.29869 1.34303 1.34978 1.37569 1.44522 1.47798 1.50199 1.52693 1.57806 1.61050 1.61914 1.65484 1.70235 1.72229 1.74169 1.75881 1.78470 1.80669 1.83713 1.86928 1.89403 1.94431 1.94830 1.96725 2.02342 2.03651 2.04704 2.09789 2.11811 2.15221 2.15784 2.18898 2.20933 2.23591 2.26257 2.27991 2.29673 2.32059 2.33083 2.34693 2.39666 2.40899 2.44326 2.49893 2.50446 2.54783 2.55537 2.56013 2.60005 2.61969 2.63955 2.67432 2.68469 2.71829 2.73430 2.74434 2.79457 2.80456 2.82268 2.90430 2.93324 2.96759 2.99587 3.01445 3.04648 3.11511 3.12842 3.19764 3.23074 3.28077 3.32494 3.37262 3.46486 3.53148 3.92840 4.25022 4.47459 4.54546 4.57235 4.61106 4.62522 4.73890 4.79274 4.88909 4.96518 5.02980 5.25942

12.33727 -1.8198 -2.2060 -1.9326 3.4515 |XX|YY|ZZ|XY|XZ|YZ| -74.5679 -66.1009 -70.6083 -0.7701 -4.6087 -2.9661

|XX|YY|ZZ|XY|XZ|YZ| -4.1422 4.3248 -0.1826 -0.7701 -4.6087 -2.9661

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -18.7473 -21.8556 -0.5195 19.7793 2.4806 -2.9211 -2.1726 -11.1148 1.1336 -7.2866

0 |0.44903914|0.03744932|0.73743251|0.41091314|0.02214074|0.67049408|-0.27916791|-0.05437127|-0.27524133|0.50353109|-0.05510926|-0.15017364|-0.06823736|0.04311332|0.57333581|-0.27545906|-0.06704862|-0.42504258|0.36200326|0.05206438|0.69447097|-0.00358993|0.01840045|-0.01574800|-0.11096140|0.03448944|-0.03035259|0.56865487|-0.00042888|0.00905662|0.00180298|0.03366841|-0.16930358|0.04564735|0.07716788|0.60828369|-0.01467592|0.02391747|-0.01264200|-0.03503288|0.04973297|-0.14097661|0.04877365|0.02125748|0.62092966|0.00122827|-0.00004708|0.00239552|-0.01249015|0.01173552|-0.00331871|-0.12899672|0.04030542|0.02782277|0.55702125|-0.00096988|0.00068675|-0.00124792|0.01991278|-0.01799881|-0.01045353|0.04669090|-0.13891078|-0.03556081|0.01528153|0.58176271|-0.00013527|0.00373645|-0.00280330|-0.01475267|0.00810896|0.01842978|0.02402358|-0.03103496|-0.11979988|0.07803480|-0.00084916|0.68502917|-0.00001888|0.00059620|-0.00016962|0.00214004|-0.00341826|0.00086912|-0.01998715|-0.01300848|0.01035447|-0.17077262|-0.08049719|0.03243555|0.63600778|0.00018179|0.00012209|-0.00106306|-0.00086813|0.00113271|0.00229109|0.00532521|0.01760743|-0.00386584|-0.06099923|-0.09784491|0.01783174|0.20266681|0.23619923|-0.00009724|-0.00080690|0.00193424|-0.00264827|0.00148069|-0.00179753|0.01856551|0.01417401|-0.00531478|0.03671294|0.02713942|-0.15260311|-0.01973395|0.05858607|0.74149285|0.00032518|0.00023671|-0.00123094|0.00080057|0.00005241|0.00052235|-0.00285253|-0.00377155|0.00272314|-0.00934746|0.00957788|0.03258352|-0.14285177|-0.03719633|-0.00258843|0.99221903|0.00004846|0.00011383|-0.00010895|0.00027028|0.00018685|-0.00014586|0.00085260|-0.00050202|-0.00102572|0.00348700|-0.00339803|0.02149893|-0.02868472|-0.07481967|-0.05762509|0.24727599|0.29706265|-0.00014530|0.00041195|-0.00165415|0.00170110|-0.00151220|0.00254783|-0.00442156|-0.00255142|-0.00085675|0.03006648|0.01017724|-0.01863187|0.01426199|-0.03204362|-0.33390806|-0.13956483|0.04939518|0.80181431|-0.00036908|0.00018713|0.00021826|0.00008708|-0.00069691|0.00043642|-0.00040329|-0.00082646|-0.00034260|0.00815664|0.00142601|-0.00294163|-0.00596703|0.00941552|0.05603448|-0.57997982|-0.14085173|0.17699448|0.65949844|-0.00006414|0.00005281|0.00006285|0.00005376|-0.00025140|0.00000795|0.00058267|0.00007837|0.00020999|-0.00052653|-0.00048645|-0.00196949|0.00760253|0.01345696|0.00688232|-0.12270765|-0.10712482|0.02576636|0.15288869|0.11875826|0.00007120|-0.00014363|0.00069657|-0.00063383|0.00045942|-0.00093418|0.00163559|0.00208741|-0.00026118|-0.00914280|-0.00614973|-0.00359925|0.06435732|0.00713388|-0.05777971|0.26420011|0.05729589|-0.25582777|-0.24599158|0.04071678|0.77214511|0.00008392|-0.00112532|-0.00026536|-0.00143389|0.00216158|-0.00037748|-0.00004401|0.00046886|0.00031257|-0.02667733|-0.00441889|-0.00979324|-0.24018567|-0.04587035|-0.06941329|0.01679082|-0.00103690|-0.02463903|-0.00836060|0.00182467|0.00693022|0.62708411|-0.00011219|-0.00001932|-0.00015556|0.00024201|0.00032147|-0.00008505|0.00201528|0.00118902|0.00029139|-0.01374353|-0.01213992|-0.00765611|-0.03680611|-0.09049982|-0.02338081|-0.00466346|-0.00337246|-0.01943666|-0.00214240|-0.00455259|0.00454587|-0.10528079|0.81640388|0.00009182|-0.00091397|-0.00015803|-0.00090209|0.00182087|-0.00032043|0.00096680|0.00140337|0.00052394|0.00010430|0.00216146|0.02176555|-0.05995165|-0.03181085|-0.15954051|-0.03710241|-0.01777756|-0.03856797|-0.00652525|-0.00030756|0.00347853|0.11122423|0.32200352|0.44195131|0.00000677|0.00126339|0.00016823|0.00164675|-0.00165399|-0.00020315|0.00020403|-0.00022042|-0.00015746|0.00275513|-0.00203858|-0.00476115|-0.00498638|-0.03244673|-0.02753197|-0.00828015|-0.00282441|0.00531219|0.00307517|0.00037807|-0.00083685|-0.12190908|-0.01177360|-0.02835919|0.67611809|0.00005504|0.00032545|0.00000465|0.00197234|-0.00021847|0.00034328|-0.00033060|-0.00009311|0.00015346|0.00292592|-0.00002894|-0.00147231|-0.01123123|-0.00689742|-0.01436777|-0.00176306|0.00122265|0.00527823|0.00093599|0.00074894|0.00005522|-0.00684687|-0.49217652|-0.23799557|-0.05665231|0.75545129|0.00010704|0.00056287|0.00012030|0.00069725|-0.00115046|0.00028124|-0.00025260|-0.00037038|0.00012112|0.00444179|-0.00088821|-0.00395257|-0.01562032|-0.02136495|-0.01321689|-0.00281735|-0.00036879|0.00417492|0.00162913|-0.00043333|-0.00163341|-0.02637535|-0.23509508|-0.20778341|0.20185025|0.31102387|0.40198102|0.00000973|-0.00242945|0.00020068|-0.00116754|0.00594225|0.00008572|-0.00057861|-0.00029944|-0.00089401|-0.00055966|-0.00138720|0.00028013|-0.00324455|-0.00288431|0.00071632|0.00042012|0.00029571|-0.00017245|0.00005053|-0.00014302|-0.00004792|-0.00046197|0.02687364|0.00892333|-0.26039072|0.12912532|-0.01387231|1.38698200|-0.00006260|-0.00050802|-0.00038929|-0.00208155|-0.00064399|0.00100807|-0.00213789|-0.00031878|0.00115222|-0.00245190|-0.00007790|0.00058801|0.00278875|-0.00248168|0.00611568|0.00186219|-0.00058677|-0.00137497|-0.00046310|0.00030161|0.00026711|0.03690826|-0.03615866|-0.01176216|0.12102688|-0.16366623|-0.00498524|-0.55397245|0.37294193|-0.00015371|-0.00073666|0.00022015|-0.00099010|0.00257378|-0.00019608|0.00063757|0.00109970|-0.00108553|0.00077187|-0.00001377|0.00090429|0.00358305|0.00123714|-0.00757823|-0.00167520|-0.00031331|0.00039121|0.00043942|0.00038313|0.00042679|0.01651515|-0.01423043|0.01117024|-0.01822835|-0.00511749|-0.07101030|0.15579165|-0.04347967|0.11063404|0.00068678|-0.00019478|-0.00031537|-0.02384860|-0.01524844|-0.00623743|-0.00029620|0.00001810|0.00141472|-0.00037287|0.00064569|0.00073314|0.00278198|-0.00122565|0.00092349|0.00019951|-0.00007715|-0.00012718|0.00003120|0.00000188|0.00030354|-0.00474563|-0.00906921|-0.00777859|-0.01042217|0.01165019|-0.00287124|-1.09642624|0.40759790|-0.13965185|1.47205931|-0.00011470|-0.00423395|-0.00095717|-0.03664611|-0.00385693|-0.00679870|-0.00275271|-0.00354059|0.00272050|0.00197909|0.00071631|-0.00140774|-0.00026124|-0.00339554|-0.00262190|-0.00089056|-0.00003408|0.00235526|0.00068704|0.00024618|-0.00107254|0.00187452|0.00300425|0.00449265|0.01142391|-0.00408672|0.00254209|0.36890646|-0.17307470|0.05163477|-0.39229417|0.25257191|-0.00049466|-0.00149180|-0.00025612|-0.01566016|-0.00408966|-0.00139020|0.00141379|0.00178048|-0.00055013|0.00008196|0.00060014|0.00020729|0.00206685|-0.00254660|0.00067333|0.00039378|-0.00000214|0.00014509|-0.00003912|-0.00011678|0.00011981|-0.00272365|-0.00284201|-0.00310965|-0.00163161|0.00297194|0.00610115|-0.14539492|0.05883078|-0.06197650|0.19099515|-0.05610659|0.13206284|0.00029880|-0.02151287|-0.01032648|-0.09009886|-0.01843556|-0.01250990|0.00585190|0.00948866|0.00561460|0.00135201|0.00203839|-0.00285120|-0.00099195|-0.00192252|-0.00071762|-0.00039559|0.00048911|0.00127596|0.00017572|-0.00018182|-0.00049624|0.00187015|0.00083608|0.00230679|-0.00110062|-0.00284212|-0.00199810|-0.00269360|-0.00335937|-0.00285930|-0.29846440|0.01565451|-0.03412392|0.58407969|-0.00421712|-0.00746352|-0.00541274|-0.02275726|-0.20265934|-0.03324271|-0.00495676|-0.02364969|-0.00544288|-0.00105487|-0.00146875|0.00200866|0.00016138|0.00139421|-0.00011189|0.00045674|-0.00008168|-0.00066970|-0.00029973|-0.00010790|0.00022305|-0.00122714|0.00020775|-0.00063976|0.00539819|0.00679261|0.00014780|0.01095649|-0.00379885|-0.00020562|-0.00638595|-0.06410285|0.00483814|-0.06112751|0.54922573|-0.00955703|-0.03100051|-0.00430244|-0.01346559|-0.02648659|-0.10795657|0.00060883|0.01745921|0.01015727|0.00143093|0.00218785|-0.00374797|-0.00120049|-0.00055677|0.00044398|-0.00004970|-0.00004580|-0.00037488|-0.00019472|-0.00001534|0.00001602|0.00052545|0.00080239|0.00125710|0.00019208|-0.00124303|0.00598609|-0.00566851|0.00038351|0.00726058|-0.02908410|0.00789890|-0.08236867|0.00471140|-0.05463595|0.63458004|-0.07170238|-0.06700073|-0.03341431|0.00074971|-0.02189432|-0.00483807|-0.00425239|0.00049797|0.00417070|-0.00058775|0.00021622|-0.00114262|0.00033802|0.00009356|0.00028010|-0.00051882|-0.00025068|-0.00032933|0.00032479|0.00012893|0.00008425|-0.00014654|-0.00003572|-0.00020124|0.00004135|-0.00005697|0.00005211|-0.00009315|0.00011501|0.00006062|0.00127372|0.00126357|0.00082962|0.00759715|-0.00030493|-0.00957137|0.06203792|-0.06992402|-0.33327079|-0.07715931|-0.00031187|-0.00219718|0.00005749|0.00067326|0.00014978|0.00065115|-0.00015861|-0.00009673|-0.00043371|0.00016862|0.00021294|0.00031249|-0.00027962|-0.00024690|-0.00037226|0.00013667|0.00010873|0.00012854|-0.00021903|0.00001443|-0.00020274|0.00025495|-0.00000513|0.00016013|-0.00028461|-0.00007949|-0.00014182|-0.00017198|-0.00011175|-0.00042923|-0.00056855|0.00135033|0.00007490|0.07694923|0.35051028|-0.03235691|-0.07252704|-0.08172368|-0.00714487|-0.02962222|-0.00320310|0.00395067|-0.00144978|-0.00158351|-0.00052613|-0.00045449|0.00055621|0.00022438|0.00022365|-0.00014697|0.00019610|0.00005818|0.00029499|-0.00001591|-0.00000184|-0.00009103|-0.00029153|0.00001985|-0.00028380|0.00045577|0.00015043|0.00017203|-0.00060957|-0.00038953|-0.00028885|-0.00101540|-0.00183085|-0.00088768|-0.00922193|0.00185382|0.00227926|0.04005134|0.08531495|0.07593430|-0.09625252|0.08597693|-0.07541159|-0.00312930|0.01797425|-0.01367516|0.00561423|-0.00347205|-0.00809791|0.00084191|-0.00102036|0.00076727|-0.00019825|0.00002580|0.00045213|-0.00008908|0.00000448|-0.00038173|-0.00003697|-0.00007997|0.00017542|-0.00004179|-0.00002043|0.00003258|0.00008106|0.00004621|0.00003864|-0.00006816|-0.00014110|-0.00005975|-0.00062779|-0.00069352|-0.00032746|-0.00514198|0.00210955|0.00465527|0.00675205|-0.00655359|0.00469031|0.09149677|0.09009635|-0.24495601|0.12714080|-0.00365551|0.00839943|-0.00464009|-0.00116610|0.00053735|-0.00083826|-0.00043006|-0.00014468|-0.00018068|0.00024130|0.00005925|-0.00014471|-0.00016626|-0.00004752|0.00031903|0.00018416|0.00008806|-0.00014260|-0.00005842|-0.00000241|-0.00010190|-0.00003918|-0.00000332|0.00004365|0.00008045|0.00009938|-0.00003180|0.00003147|0.00007278|-0.00019875|-0.00066682|0.00073881|-0.00103107|0.01228967|-0.01820173|0.01660454|-0.09630874|0.25216965|-0.07642572|0.12170822|-0.14724265|-0.01158407|0.02440394|-0.00877825|-0.00755609|-0.00275737|0.00206708|-0.00002615|0.00066292|-0.00144059|-0.00014212|-0.00006136|0.00020158|0.00005855|-0.00002769|-0.00024268|-0.00013366|-0.00001697|0.00007926|0.00024388|0.00002372|0.00016732|-0.00015887|-0.00002167|-0.00010303|0.00036197|0.00002148|0.00007448|0.00055307|0.00035259|0.00078502|0.00481279|0.00100054|-0.00306324|0.00389844|-0.00786234|0.00873687|0.08772376|-0.13612244|0.14881904|0.00048289|0.00111514|-0.00056669|0.01195010|0.01127429|-0.00626199|-0.20744326|-0.12768737|0.05270791|-0.01875685|-0.01883961|0.00545032|-0.00277756|0.00389842|0.00455475|-0.00088305|0.00003990|-0.00214193|-0.00064518|-0.00000370|0.00098953|0.00060596|0.00026642|0.00039035|0.00008861|0.00000769|-0.00012475|0.00038091|-0.00046289|0.00026510|-0.00084438|-0.00051621|0.00001611|-0.00098550|0.00158187|-0.00076893|-0.00015834|-0.00006383|0.00033696|0.00015113|0.00002958|0.00032227|0.22759650|0.00043562|0.00046918|-0.00155899|-0.01858894|-0.01852327|0.00667541|-0.13053767|-0.16675574|0.04658652|0.01622678|0.01269903|-0.00625186|0.00352713|-0.00172697|-0.00306008|0.00079751|0.00017093|0.00092509|0.00025033|0.00003072|-0.00056999|-0.00038740|-0.00026975|-0.00085720|0.00049710|-0.00005173|0.00023611|-0.00009949|-0.00053843|0.00006191|0.00023675|-0.00003826|0.00031818|0.00107548|-0.00203692|0.00272148|-0.00064456|0.00069542|0.00106852|0.00100833|0.00012898|-0.00068478|0.13743276|0.18291000|-0.00085960|0.00092506|0.00082898|0.01444715|0.01355526|-0.00499831|0.05214526|0.04492013|-0.08000880|0.01585718|0.01261950|-0.00562343|0.00352452|-0.00253573|-0.00218741|0.00052954|-0.00003427|0.00105053|0.00031964|-0.00000239|-0.00047986|-0.00013764|-0.00049857|-0.00080093|0.00036492|-0.00000864|0.00009516|0.00021535|-0.00090741|0.00042743|-0.00125178|-0.00074963|0.00016562|-0.00103377|0.00124763|-0.00168102|-0.00010570|-0.00042564|-0.00058838|-0.00037251|-0.00028223|0.00038907|-0.05854472|-0.04998758|0.08022539|-0.00045924|0.00283879|-0.00133886|-0.00661573|-0.00513667|-0.01147926|-0.10428235|-0.04177677|-0.09886786|0.01310560|0.01315519|0.02530592|0.00079459|-0.00087467|-0.00137151|0.00010265|0.00001345|0.00071272|-0.00005153|-0.00014359|-0.00021067|0.00014743|0.00053999|0.00035075|-0.00008115|-0.00040833|-0.00038523|-0.00089351|-0.00194816|0.00095514|-0.00027408|-0.00166394|0.00085415|0.00003313|-0.00084534|-0.00041839|0.00009597|0.00013012|0.00029688|-0.00029391|0.00002967|-0.00064317|-0.01053825|-0.01034456|-0.02429434|0.11204147|0.00171926|-0.00541762|0.00212956|0.01164469|0.01261186|0.02691961|-0.04287045|-0.10095481|-0.09385745|-0.00939344|-0.00935374|-0.01778734|0.00063560|0.00058793|0.00065773|-0.00008059|-0.00007718|0.00018266|0.00025569|0.00011622|-0.00013463|0.00003618|-0.00014943|-0.00044418|-0.00008807|0.00007047|0.00019606|-0.00091877|-0.00118438|0.00058014|-0.00116938|-0.00285911|0.00156105|-0.00009768|0.00081441|0.00043116|-0.00026783|0.00016102|0.00028143|0.00162342|0.00021080|0.00067207|-0.00828436|-0.00857082|-0.01948273|0.04342169|0.11513578|-0.00098048|0.00456586|-0.00126698|-0.00827429|-0.00934243|-0.01713964|-0.09573298|-0.08821780|-0.26937286|-0.00854371|-0.00750686|-0.01424721|0.00065942|0.00082080|0.00047168|-0.00005916|-0.00009568|-0.00029346|0.00016115|0.00017843|0.00010273|-0.00015644|-0.00030638|-0.00097062|0.00078964|-0.00014032|0.00021518|0.00016826|-0.00091271|0.00087194|-0.00083399|-0.00018338|0.00065386|-0.00072672|-0.00083597|0.00070667|0.00034968|-0.00010491|-0.00000457|-0.00104751|-0.00014799|-0.00049619|0.00343905|0.00388151|0.01206988|0.10783626|0.09975212|0.28667671|-0.00022172|0.00014944|0.00011398|0.00118239|-0.00091813|0.00025164|0.01016044|0.01444590|0.02103489|-0.11779944|-0.06861649|-0.09184705|-0.02562573|-0.01743796|-0.01860468|-0.00108829|-0.00122154|-0.00564887|0.00022538|0.00022503|0.00131535|0.00006203|-0.00420399|0.00511698|-0.00172470|0.00004228|-0.00075833|-0.00002031|0.00034566|0.00027925|0.00025593|-0.00033678|0.00008767|-0.00010485|-0.00001268|-0.00017108|-0.00044913|0.00033303|-0.00008822|-0.00003392|-0.00010984|-0.00008352|0.00172161|-0.00019596|-0.00043087|-0.00340688|0.00396227|0.00256137|0.14159432|-0.00002676|-0.00021024|0.00053971|-0.00170971|0.00090924|-0.00113259|-0.00953089|-0.01277809|-0.01988786|-0.06849629|-0.13983164|-0.10182227|-0.01545313|-0.01002302|-0.01131187|-0.00057224|0.00093241|-0.00464301|0.00040523|0.00007357|0.00103422|0.00000910|-0.00115574|0.00325765|-0.00058519|0.00004682|-0.00064499|0.00008302|0.00000642|0.00030909|0.00002158|-0.00005033|0.00007398|-0.00028681|-0.00002249|0.00013254|0.00069090|0.00024106|0.00008321|0.00002560|0.00021883|0.00015863|-0.00033051|0.00163832|0.00116087|0.00410311|-0.00172040|-0.00233721|0.07971930|0.14493036|-0.00010859|-0.00043057|0.00050266|-0.00030299|0.00098375|-0.00021159|-0.00592719|-0.00876727|-0.01252577|-0.10150105|-0.10918450|-0.21007642|0.01201179|0.01078284|0.01300314|0.00439700|0.00168853|-0.00267898|-0.00023377|0.00049810|0.00069395|0.00077744|0.00081303|-0.00189126|0.00032710|0.00032174|0.00067711|0.00021135|-0.00008652|-0.00004830|-0.00014623|0.00006021|0.00002656|-0.00002556|-0.00002712|0.00015272|0.00018044|0.00035569|0.00013033|0.00007942|0.00014819|0.00018332|0.00043858|0.00023658|0.00007758|0.00321132|-0.00188829|-0.00007815|0.09539664|0.11684146|0.22954672|0.00006856|0.00059330|-0.00000532|-0.00229200|0.00173240|0.00384606|-0.00793633|0.01666012|-0.01649513|-0.09742745|0.06594095|-0.07380066|0.00231980|-0.02403416|0.03427775|-0.00044308|-0.00531491|-0.00474613|-0.00152104|0.00009242|0.00244037|0.00351668|0.00005428|0.00190080|-0.00035673|0.00006758|-0.00058949|0.00019092|0.00019800|0.00011729|-0.00005322|-0.00022014|-0.00005056|-0.00077867|0.00037031|-0.00075894|0.00007344|-0.00009415|0.00006823|0.00009112|0.00003972|-0.00023928|0.00015698|-0.00073522|-0.00052973|0.00123189|-0.00041542|0.00035013|-0.00555145|0.01175012|-0.01108115|0.10880166|-0.00007929|-0.00071017|0.00037511|0.00343326|-0.00034849|-0.00403499|0.01250810|-0.01680857|0.01681932|0.06522110|-0.17756925|0.11673677|-0.00507826|-0.00819995|0.01887512|-0.00013925|-0.00348655|-0.00399916|-0.00074092|-0.00031116|0.00173592|0.00115191|0.00154260|0.00154356|0.00029851|-0.00039733|-0.00084229|-0.00034778|-0.00014988|0.00005952|0.00004653|0.00022619|-0.00010892|0.00041943|-0.00021320|0.00070808|0.00035135|0.00012856|-0.00012377|-0.00025793|0.00005387|0.00040544|0.00026766|0.00081151|-0.00020212|-0.00152137|0.00036176|0.00037483|-0.00642111|0.01624700|-0.01353635|-0.06825608|0.18859992|-0.00000282|-0.00043327|0.00052404|0.00204923|-0.00126963|-0.00226364|0.00849544|-0.01437147|0.01139119|-0.06943041|0.11975593|-0.18537577|0.00350708|0.01119391|-0.01569511|-0.00025423|0.00351059|0.00228052|0.00179462|-0.00038431|-0.00118740|-0.00161651|-0.00212693|-0.00084186|0.00029633|0.00053612|0.00073113|0.00012028|-0.00030373|-0.00003656|-0.00015813|0.00020009|0.00001920|0.00043769|-0.00036062|0.00069080|0.00036431|0.00014302|-0.00011446|-0.00012123|0.00007005|0.00033331|-0.00099723|0.00080576|0.00066926|-0.00061932|0.00039294|0.00139064|-0.00929521|0.01715748|-0.01705435|0.06467654|-0.13511654|0.20422038|-0.00014774|0.00015887|0.00024510|-0.00014161|-0.00004548|-0.00013936|0.00054100|0.00030271|0.00027275|-0.00114595|-0.00006035|0.00251679|0.00281839|-0.00199025|0.00251198|-0.25051969|-0.08028138|-0.11012364|-0.03217191|-0.02323962|-0.00812154|0.00191589|-0.00124181|0.00152744|-0.00030900|0.00005128|-0.00037717|-0.00005221|0.00009742|0.00013893|0.00006181|-0.00013286|-0.00004471|-0.00014027|0.00001689|-0.00001906|-0.00000395|0.00003730|0.00000784|0.00001132|-0.00001750|-0.00000965|0.00010073|-0.00005968|-0.00005841|-0.00017949|0.00006998|0.00010718|0.00073822|0.00047490|0.00232814|0.00030723|0.00023427|-0.00007133|0.27631759|0.00004643|0.00007965|0.00049315|-0.00036176|-0.00009695|-0.00028892|0.00012784|0.00018610|-0.00019318|0.00038039|-0.00085724|0.00133843|-0.00935418|0.00284470|-0.00759822|-0.07916307|-0.10267753|-0.04627686|-0.01739839|0.02736797|-0.00648609|-0.00049182|0.00498502|-0.00081320|-0.00002442|0.00005647|0.00005675|0.00026783|0.00020114|-0.00010598|0.00008769|-0.00015704|0.00005181|-0.00012635|-0.00003616|-0.00004999|0.00013876|0.00008592|-0.00005982|0.00005922|-0.00002005|-0.00003006|0.00006403|-0.00005089|-0.00001910|-0.00004993|-0.00001723|0.00005160|0.00018175|0.00063173|0.00122580|0.00024709|0.00031217|0.00040571|0.10136312|0.07687738|-0.00008641|0.00010479|0.00031693|-0.00019923|-0.00017904|-0.00021529|0.00057742|0.00025055|0.00003464|-0.00362793|-0.00233520|-0.00116001|-0.03180270|-0.01440595|-0.02197473|-0.10149346|-0.04637995|-0.13840634|0.02173031|0.00401799|0.01561248|0.00504237|-0.00147300|-0.00509909|-0.00215820|-0.00002225|-0.00091427|0.00021540|0.00051426|-0.00014837|0.00015314|-0.00027107|0.00007246|-0.00023970|-0.00002461|-0.00007997|0.00017504|0.00009327|0.00000718|0.00000580|0.00005291|-0.00000677|0.00010441|-0.00004904|-0.00004391|-0.00017817|0.00013190|0.00019200|0.00158972|0.00120868|-0.00081777|0.00033216|0.00025357|0.00024482|0.11019170|0.05660691|0.14859853|0.00005428|0.00005651|-0.00010945|0.00010675|-0.00004849|0.00001774|0.00000523|-0.00007418|-0.00000772|0.00090110|-0.00043631|0.00133785|-0.00441635|-0.00537717|0.00210949|-0.00951484|0.00792148|0.05652675|-0.04455532|-0.01692948|-0.07715150|-0.00076206|-0.00035310|-0.00004363|0.00016765|0.00036397|-0.00038145|-0.00007128|-0.00001040|0.00008577|0.00011455|-0.00015763|0.00006321|-0.00010820|0.00003634|-0.00004671|-0.00005548|-0.00002382|0.00004082|-0.00003258|-0.00000100|0.00001021|0.00000914|0.00004911|0.00000201|-0.00000450|-0.00003177|0.00001259|-0.00014875|-0.00011405|-0.00007833|-0.00043317|-0.00028959|0.00007451|0.00188690|0.00435955|-0.00003168|0.05624365|0.00001152|0.00003159|-0.00003835|0.00002648|-0.00007699|0.00004042|-0.00064717|-0.00049566|0.00011478|-0.00126472|0.00333605|-0.00094561|-0.00362981|0.01078614|-0.00019147|-0.00513285|-0.00271986|0.01571200|-0.00464393|-0.04912823|-0.10037477|-0.00111339|-0.00027046|-0.00064077|0.00016532|0.00026905|0.00013164|0.00002563|0.00002130|0.00005525|0.00004031|-0.00002191|0.00002632|0.00000018|0.00000770|-0.00003282|-0.00002407|-0.00002121|0.00000875|0.00002550|-0.00002604|-0.00000780|-0.00017294|0.00006392|0.00013060|0.00006540|-0.00002833|-0.00003658|-0.00001653|-0.00010442|-0.00016407|0.00076192|0.00049337|-0.00015759|0.00420064|-0.00911617|0.00240034|0.01120115|0.04728152|-0.00001183|0.00000366|0.00008722|-0.00006007|0.00000970|-0.00007067|0.00029857|0.00033764|-0.00013277|-0.00040026|-0.00162465|-0.00046743|0.00558320|0.00136957|0.00269751|-0.01667513|-0.00990973|-0.02743446|-0.00599964|-0.07688719|-0.46916251|0.00033644|0.00008362|0.00048279|0.00001756|0.00014998|-0.00011453|0.00001628|0.00000972|0.00004649|0.00003473|-0.00006258|0.00003310|-0.00004456|-0.00000266|-0.00001687|0.00002324|0.00001881|-0.00000674|0.00001416|-0.00000292|0.00000033|0.00010050|-0.00008056|-0.00005820|-0.00003524|-0.00000194|0.00002436|0.00011424|0.00009381|0.00011342|0.00000967|-0.00000676|-0.00001691|-0.00100552|0.00208114|0.00332035|0.01743822|0.08448771|0.49048774|-0.00003700|0.00009908|0.00009999|0.00006728|-0.00028686|0.00000393|-0.00039909|-0.00061124|0.00027383|0.00063892|0.00329808|-0.00310756|-0.03005733|0.00833393|-0.01106245|-0.00344394|0.00058303|0.00671001|0.00255666|0.00013176|-0.00057150|-0.24871564|0.15824228|0.00915287|0.00650250|-0.00417626|-0.00270335|0.00187671|0.00040998|-0.00314507|0.00060489|-0.00005063|0.00017237|-0.00016134|-0.00021914|0.00004189|0.00003838|0.00002188|0.00002063|0.00000164|0.00001677|-0.00002837|-0.00021504|0.00015680|0.00018716|-0.00003418|0.00006142|0.00008210|-0.00029296|-0.00036022|0.00015475|-0.00014107|-0.00061919|0.00086239|-0.00004017|-0.00043543|-0.00032063|0.00047912|0.00008109|0.00017539|0.27045731|0.00001041|0.00016298|0.00007148|0.00011140|-0.00036425|-0.00004694|-0.00001301|-0.00009477|0.00018278|0.00077078|0.00073632|-0.00119769|-0.01491644|0.01273071|-0.00411287|-0.00115660|0.00085342|0.00152557|0.00054287|0.00021276|-0.00057161|0.15246646|-0.18625157|-0.01698977|0.02561947|-0.01342833|-0.00297428|0.00166861|-0.00148365|-0.00727097|0.00050528|-0.00021897|-0.00000560|-0.00032324|0.00012293|0.00035028|0.00001810|0.00003763|0.00004819|0.00001658|-0.00000194|-0.00002299|-0.00003028|0.00006642|0.00006600|-0.00003774|-0.00000672|0.00007115|0.00006911|-0.00015650|0.00003695|0.00034935|-0.00040939|0.00042905|0.00005964|-0.00055853|0.00008066|-0.00020739|-0.00027675|-0.00009433|-0.16400837|0.18940126|0.00001281|0.00016786|-0.00000373|0.00040652|-0.00023411|0.00005721|-0.00047469|-0.00039422|0.00006220|-0.00092628|0.00229989|-0.00182225|-0.01910134|0.00647886|0.00261683|-0.00295842|-0.00019097|0.00448958|0.00190159|0.00151093|-0.00173865|0.00846841|-0.02129773|-0.05840977|0.01185698|-0.00992827|0.00984893|-0.00272033|-0.00708699|0.00666859|0.00060168|-0.00110073|-0.00033571|-0.00029277|0.00096341|-0.00030369|0.00000332|0.00001396|0.00006659|-0.00000340|0.00000024|-0.00001837|-0.00007739|0.00012714|0.00012476|-0.00002455|-0.00003632|0.00007769|-0.00023781|-0.00009648|0.00002155|0.00017663|0.00019573|0.00006752|0.00025980|-0.00066417|0.00010809|0.00024446|-0.00062063|0.00021320|0.00068983|0.02704344|0.04294626|-0.00002035|-0.00018227|-0.00001652|-0.00008302|0.00034796|0.00006219|-0.00001343|0.00003980|-0.00000142|0.00013958|0.00065235|0.00085103|0.00413522|0.00273063|-0.00397803|-0.00090920|-0.00052101|-0.00013256|0.00005321|0.00010288|0.00020317|0.00280006|0.00089917|0.00023150|-0.28094652|-0.06255661|-0.14038899|-0.01950478|-0.00366006|-0.01151977|-0.00085263|0.00174021|0.00002974|0.00019910|0.00009583|0.00040607|-0.00001361|-0.00004111|-0.00005744|0.00000369|0.00000650|0.00001124|-0.00003646|-0.00007363|-0.00002637|0.00000342|0.00005249|-0.00010231|0.00026156|0.00012170|-0.00008554|0.00001216|-0.00004227|-0.00001728|0.00007846|-0.00005465|-0.00016915|0.00004361|-0.00001065|0.00001797|0.00015436|-0.00173375|0.00227389|0.29488683|0.00000727|0.00012072|0.00003893|-0.00007259|-0.00027459|-0.00005227|-0.00004367|-0.00010464|0.00004205|0.00080850|0.00061182|0.00003659|0.00346635|-0.00139497|-0.00876559|-0.00243036|-0.00120337|0.00074726|0.00059578|0.00017716|-0.00002646|-0.02834251|-0.00077309|-0.01497049|-0.05828077|-0.08329007|-0.04634661|0.02033074|0.00915245|0.01320521|0.00242878|-0.00167642|-0.00092680|-0.00011444|-0.00049865|-0.00035372|0.00002164|0.00002801|0.00003721|0.00001065|-0.00000287|-0.00001966|-0.00003996|0.00006323|0.00003589|-0.00001499|-0.00000890|0.00004295|0.00002374|0.00000069|-0.00000565|-0.00012252|-0.00003914|0.00008785|-0.00001824|-0.00008798|-0.00066305|0.00004245|0.00001553|0.00001478|-0.00075334|-0.00110920|0.00293522|0.06206822|0.08028388|-0.00004210|0.00002104|0.00001658|0.00009586|0.00003271|0.00003170|0.00006851|-0.00002963|0.00000341|-0.00042204|-0.00106192|-0.00198650|-0.00585187|-0.00781197|0.00806535|0.00088815|0.00062920|0.00188185|0.00074556|-0.00009944|-0.00076974|-0.01431038|0.00003413|-0.00271468|-0.13768900|-0.05041550|-0.13198638|0.00256901|0.00226161|0.00403495|0.00031044|-0.00189160|0.00063531|-0.00013294|0.00014252|-0.00025584|0.00001472|0.00001741|0.00000013|-0.00001552|0.00001249|0.00000247|0.00000247|0.00002483|0.00001582|-0.00001255|0.00002962|0.00006279|-0.00059059|-0.00031423|0.00020111|-0.00003646|-0.00005947|0.00005959|-0.00016073|0.00023166|0.00030806|-0.00012177|0.00008804|-0.00003622|0.00225246|0.00330965|-0.00467409|0.15250996|0.05485049|0.12706468|-0.00012758|-0.00143448|-0.00030256|0.00633886|-0.00187496|-0.01013531|0.00008552|0.00047373|0.00034591|-0.00064271|-0.00015272|0.00018046|0.00042757|0.00026518|0.00019907|0.00005588|-0.00016095|-0.00047295|-0.00005700|0.00006002|0.00023443|-0.00068606|-0.00041063|-0.00064872|0.00000153|0.00011487|-0.00064880|-0.00032207|-0.00004749|-0.00243616|-0.02718552|0.00765762|0.03282191|-0.11970122|0.02959511|0.11454621|-0.00114430|-0.00009790|0.00071425|0.00057444|-0.00002266|-0.00051940|0.00003990|-0.00001331|-0.00002658|-0.00024823|0.00015474|0.00001994|0.00015447|0.00004606|-0.00000399|0.00003870|-0.00000876|-0.00000192|0.00004300|0.00006762|0.00010319|0.00004890|0.00001673|0.00002661|0.00006363|0.00008508|-0.00001126|-0.00023327|0.00029182|-0.00005175|0.13555103|-0.00031160|-0.00331546|0.00093607|0.01566036|-0.00724464|-0.03258474|-0.00152972|0.00120296|0.00007171|0.00032693|0.00030031|-0.00017142|0.00000349|-0.00007259|0.00018279|-0.00014481|-0.00006814|-0.00025973|0.00001952|0.00004089|0.00012568|-0.00014468|0.00001880|-0.00009976|0.00016247|-0.00022169|-0.00008967|-0.00041917|0.00134446|-0.00005885|0.00068976|0.00046807|0.00345362|0.03110736|-0.07147792|-0.05038972|-0.00261508|-0.00010284|0.00100207|0.00089022|0.00012505|-0.00094751|0.00006680|-0.00011469|-0.00002809|0.00044587|-0.00018657|0.00068305|-0.00007274|0.00022190|0.00016545|0.00003762|0.00003887|0.00009963|0.00001986|0.00004931|0.00005690|0.00000449|-0.00000405|0.00001607|0.00002216|-0.00001304|-0.00001261|0.00001402|0.00000139|-0.00000038|-0.03089478|0.07241505|-0.00001342|-0.00174797|0.00094688|0.00148014|-0.00377426|-0.00891419|-0.00047281|-0.00006507|0.00012512|0.00017116|-0.00010588|0.00009112|0.00001563|0.00000456|0.00002411|-0.00011165|0.00003030|-0.00002801|0.00008445|-0.00001203|0.00001836|-0.00004945|0.00006323|-0.00000250|0.00015072|-0.00028752|-0.00017659|-0.00117675|0.00007829|-0.00108820|-0.00223311|0.00303201|0.01118715|0.11475043|-0.04798705|-0.25845425|-0.00102731|-0.00024267|0.00036862|0.00078878|-0.00010869|-0.00050132|0.00010529|-0.00017771|0.00004810|0.00017753|-0.00019856|0.00025657|-0.00007841|0.00008697|0.00001647|0.00005979|-0.00002953|0.00001577|0.00001793|0.00003101|0.00002881|-0.00001693|0.00000968|0.00000577|0.00002086|0.00001105|-0.00001085|-0.00005979|0.00003474|0.00002505|-0.12508245|0.05682857|0.27771941|-0.00016999|-0.00082302|0.00010751|0.00282940|-0.00405612|0.00688903|0.00091949|-0.00136075|-0.00124901|-0.00056344|-0.00039839|0.00063268|0.00031784|0.00019062|0.00040942|0.00020355|-0.00005612|-0.00051420|-0.00011604|-0.00005379|0.00026393|-0.00070676|-0.00011219|-0.00080778|-0.00018141|-0.00049433|0.00134863|-0.00336253|-0.00055112|0.00107846|-0.01365595|0.02554426|-0.02933552|-0.08059059|0.05262974|-0.05614351|-0.00019664|0.00008764|0.00027373|0.00032688|-0.00040355|-0.00044610|-0.00000058|-0.00001328|0.00007928|-0.00019312|-0.00001969|-0.00007918|0.00011178|0.00001517|-0.00001958|0.00012509|-0.00013032|-0.00009280|0.00003145|0.00006870|0.00008663|0.00004166|0.00003419|0.00002545|0.00009636|0.00013369|-0.00006766|-0.00015798|0.00013747|-0.00001942|0.00692454|-0.01333834|0.01249938|0.08796697|0.00135897|0.00162455|0.00059265|0.01131559|-0.02266484|0.02549994|-0.00231698|-0.00398050|-0.00323179|-0.00088271|-0.00064153|0.00129581|0.00048088|0.00022223|-0.00030713|-0.00000115|-0.00009615|0.00034377|0.00013296|0.00010336|-0.00013695|-0.00033802|0.00010452|-0.00035565|0.00013941|-0.00041876|0.00045331|-0.00137046|0.00068272|0.00050672|0.00183480|0.00415346|-0.00564156|0.05045645|-0.18303657|0.13269100|0.00031996|0.00060965|-0.00029547|-0.00124907|0.00050433|-0.00082690|0.00038711|-0.00107020|0.00050318|0.00002280|0.00046499|-0.00025406|0.00006621|-0.00004548|-0.00006801|0.00029741|-0.00017272|-0.00026404|0.00000028|-0.00000178|0.00003043|0.00001933|-0.00001608|-0.00000290|0.00006243|0.00004917|-0.00007348|0.00000423|0.00000904|-0.00000127|-0.00370993|0.00659458|-0.00547347|-0.05703050|0.19702199|0.00041006|-0.00098504|0.00040704|0.00401193|-0.00932847|0.00859014|-0.00122268|-0.00221095|-0.00030504|-0.00002622|-0.00016771|0.00035415|0.00011971|0.00011258|0.00011845|0.00008868|-0.00005530|-0.00016544|-0.00007162|0.00001186|0.00007508|-0.00022680|-0.00009644|-0.00030227|-0.00006597|0.00003140|0.00038602|0.00068104|0.00044749|0.00032577|-0.00431871|-0.00023460|-0.00201316|-0.05630895|0.13717370|-0.20092513|0.00009201|0.00003281|0.00037626|0.00009024|-0.00041774|0.00005393|0.00026004|-0.00039127|0.00028266|0.00017844|-0.00008661|0.00009697|-0.00002709|0.00005219|0.00003595|0.00007742|-0.00002307|-0.00005213|0.00000555|0.00001161|0.00002215|0.00002555|0.00000492|0.00000501|0.00003844|0.00006079|-0.00005190|-0.00004159|0.00002113|0.00001460|-0.00885013|0.02102087|-0.02170142|0.06508064|-0.14498415|0.21437229| 160.10005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 48.3836 73.1985 136.4782 171.4991 199.9116 254.6088 297.1876 314.4764 364.8828 400.7654 407.3736 442.6318 485.2618 566.7230 595.9290 639.1054 682.4758 761.8747 801.6668 807.1872 838.9381 875.7012 883.8060 944.0246 997.6859 1032.0847 1040.2582 1067.9187 1084.8462 1095.6612 1133.1775 1185.2331 1221.0628 1256.6071 1304.0765 1321.5710 1341.8788 1370.3288 1400.1379 1416.7317 1445.9623 1513.2205 1534.1485 1549.6269 1569.5681 1585.4596 1593.5097 1620.1128 1640.9150 1650.1173 1842.5922 1877.8147 1880.2553 2539.7610 3199.8068 3202.5661 3215.3276 3262.5697 3267.8669 3292.0463 3299.7699 3323.8032 3363.8641 3397.5527 3397.7742 3772.3734 4.9194 3.6017 3.5354 3.3199 3.6199 3.5623 3.6345 3.6619 2.8668 2.3540 3.0639 2.1528 4.6649 3.1916 4.2813 3.7466 3.5682 2.6647 1.2958 2.5911 2.6239 1.3853 1.7615 2.5447 2.2885 2.2123 1.4466 1.7334 1.7294 1.5939 1.9952 1.3381 2.3438 1.9069 1.4320 1.4310 1.2752 1.7015 1.5854 1.3915 1.4692 1.6616 1.3852 1.3268 1.4178 1.7789 1.1919 1.0940 1.1042 1.1148 6.5138 5.0080 5.4668 11.8398 1.0689 1.0686 1.0729 1.0964 1.0954 1.0925 1.0919 1.0634 1.0878 1.0977 1.1155 1.0771 0.0068 0.0114 0.0388 0.0575 0.0852 0.1361 0.1891 0.2134 0.2249 0.2228 0.2996 0.2485 0.6472 0.6040 0.8958 0.9016 0.9792 0.9113 0.4907 0.9947 1.0881 0.6259 0.8107 1.3362 1.3421 1.3884 0.9223 1.1647 1.1992 1.1273 1.5095 1.1075 2.0590 1.7741 1.4348 1.4726 1.3528 1.8825 1.8311 1.6455 1.8098 2.2417 1.9209 1.8772 2.0579 2.6346 1.7832 1.6919 1.7517 1.7885 13.0300 10.4044 11.3872 44.9968 6.4479 6.4575 6.5355 6.8758 6.8924 6.9762 7.0051 6.9220 7.2526 7.4656 7.5879 9.0306 0.6929 0.5562 0.6358 1.0514 10.4755 22.6533 16.0194 18.3130 8.1349 0.2253 2.9954 0.8417 26.1806 5.6009 5.6186 17.0999 7.0616 32.6316 3.2184 1.2741 14.6007 29.1755 77.5372 20.0447 37.7149 10.1396 16.7664 18.6886 0.3083 4.3715 71.1233 14.8436 16.0197 65.0370 22.4689 47.8168 11.1775 56.8535 6.6492 23.1367 15.9232 21.9379 8.3726 19.8789 71.8417 26.0140 11.9376 0.9832 18.7515 3.6740 90.8736 74.4641 307.7458 4.8521 5.6869 40.9619 88.5078 4.1254 17.1649 4.3474 72.5269 14.5286 4.9517 23.7942 21.6994 1.4167 4.7923 5.3603 2.4217 1.9668 2.5930 6.9766 3.7990 2.6923 2.4785 3.8406 3.0141 1.2002 8.1374 3.0848 7.1079 9.3427 8.6459 3.8651 3.5554 15.4140 2.3511 5.6152 7.8303 3.1721 1.9690 4.1945 1.1027 3.8424 4.9933 3.5999 5.7882 1.2612 4.9329 4.0456 5.4180 11.8848 10.5135 4.5374 0.6974 7.5268 13.6672 7.2011 6.0424 5.9002 14.4114 4.8897 15.7600 26.6747 16.8992 4.5713 101.4408 23.6839 65.1516 231.9559 42.9257 160.0797 166.7682 35.7016 88.8353 52.9278 35.4088 91.1011 57.8117 206.5748 67.2631 192.8193 0.6978 0.7478 0.7107 0.4983 0.6271 0.7268 0.7133 0.7456 0.7491 0.7450 0.7294 0.5039 0.6439 0.5555 0.6982 0.4027 0.5197 0.7493 0.7150 0.1365 0.6229 0.6799 0.5041 0.4590 0.5499 0.3875 0.4227 0.6631 0.6926 0.6541 0.4242 0.7411 0.7328 0.6981 0.6697 0.3683 0.7480 0.7319 0.7116 0.4661 0.6946 0.5830 0.3035 0.7493 0.7162 0.1289 0.4034 0.4777 0.6939 0.7459 0.3168 0.7087 0.0863 0.2631 0.6550 0.2150 0.1332 0.6468 0.5249 0.3478 0.5208 0.1104 0.5364 0.2370 0.7500 0.3215 0.8220 0.8557 0.8309 0.6652 0.7708 0.8418 0.8327 0.8543 0.8566 0.8539 0.8435 0.6701 0.7834 0.7142 0.8223 0.5742 0.6840 0.8567 0.8338 0.2402 0.7677 0.8095 0.6703 0.6292 0.7096 0.5585 0.5943 0.7974 0.8184 0.7909 0.5957 0.8513 0.8458 0.8222 0.8022 0.5384 0.8558 0.8452 0.8315 0.6359 0.8198 0.7365 0.4656 0.8567 0.8346 0.2283 0.5749 0.6465 0.8193 0.8545 0.4812 0.8295 0.1589 0.4166 0.7916 0.3540 0.2350 0.7855 0.6884 0.5161 0.6849 0.1989 0.6983 0.3832 0.8571 0.4866

298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 7 6 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1339.05863 2162.50535 2720.89529 0.99982 0.01756 -0.00711 -0.01767 0.99973 -0.01527 0.00684 0.01539 0.99986 1 0.06468 0.04005 0.03183 1.34777 0.83456 0.66329 69.61 105.32 196.36 246.75 287.63 366.33 427.59 452.46 524.99 576.61 586.12 636.85 698.18 815.39 857.41 919.53 981.93 1096.17 1153.42 1161.36 1207.04 1259.94 1271.60 1358.24 1435.45 1484.94 1496.70 1536.50 1560.85 1576.41 1630.39 1705.29 1756.84 1807.98 1876.28 1901.45 1930.66 1971.60 2014.49 2038.36 2080.42 2177.19 2207.30 2229.57 2258.26 2281.12 2292.71 2330.98 2360.91 2374.15 2651.08 2701.76 2705.27 3654.15 4603.81 4607.78 4626.14 4694.11 4701.73 4736.52 4747.63 4782.21 4839.85 4888.32 4888.64 5427.60 0.216658 0.227138 0.228082 0.180245 -494.208188 -494.197708 -494.196764 -494.244601 1.604461D-04 MUNgauss RevisionA2.1 retrievium 24-Nov-2022 GDB_13 Smiles: C=C1CCN(C=N)C=CC#CC1 RHF 6-31G(d) (6D,10F) C1 160.100048 |X|Y|Z| 24.208467 17.006417 32.290586

23.689288 9 6 7 8 1

|36.858105| |14.429216|36.858105| |7.639556|12.496279|36.858105| |5.862142|7.282832|12.332345|36.858105| |4.993200|6.001311|7.347183|13.044189|53.358707| |4.633302|4.921480|5.249029|7.808157|18.906965|36.858105| |3.665984|3.852765|3.985553|5.288764|11.218861|15.156973|53.358707| |3.838124|4.671007|5.596599|7.569137|18.231383|8.044882|9.639167|36.858105| |3.665819|4.618125|5.203368|5.758435|10.720077|5.592077|7.124760|14.376240|36.858105| |4.407784|5.980341|6.047919|5.648275|9.304243|5.048939|6.131386|8.042379|13.286754|36.858105| |5.408552|7.928991|6.696915|5.416093|7.981726|4.598179|5.429812|5.788395|7.355675|16.026487|36.858105| |7.672517|12.468150|7.337960|5.149589|6.713359|4.115172|4.737711|4.382471|4.858216|7.294239|12.964172|36.858105| |17.686838|9.080655|6.983484|5.977268|6.556745|4.634731|4.923958|3.626920|3.331843|3.774245|4.332029|5.473639|0.500000| |17.708913|9.075675|5.462861|4.492296|5.636335|4.024101|4.560322|3.346059|3.278304|3.966041|4.914612|7.029262|0.289522|0.500000| |6.952048|8.911004|17.518303|9.035758|7.533870|4.355766|4.641090|4.411959|4.083116|4.531034|4.958754|5.690964|0.198303|0.140290|0.500000| |5.684269|8.872300|17.620289|8.819119|8.770490|4.534853|4.963820|5.749568|5.844480|6.984708|7.473763|7.299820|0.141320|0.124875|0.305041|0.500000| |6.164604|6.546041|8.900691|17.598370|12.644698|7.813263|7.064633|5.701812|4.468659|4.438677|4.426032|4.493971|0.196359|0.129953|0.225671|0.175066|0.500000| |4.520025|5.435693|8.917631|17.532786|12.436296|6.108167|6.254775|7.089950|5.396275|4.920551|4.539613|4.231048|0.130010|0.100927|0.220065|0.220380|0.304915|0.500000| |5.229599|5.101097|5.249856|7.513866|12.643553|17.609702|12.545973|5.744518|4.410119|4.267761|4.150869|4.014883|0.154545|0.124497|0.126488|0.119552|0.254451|0.159373|0.500000| |3.447875|3.466819|3.486231|4.438360|8.232392|10.219958|25.882399|5.169415|4.125692|3.729545|3.438627|3.125203|0.096223|0.089504|0.085358|0.087821|0.127853|0.108354|0.238682|0.500000| |3.233024|3.753233|4.458594|6.028128|12.195396|6.996868|9.472582|17.706455|9.118415|5.667051|4.379552|3.514742|0.087258|0.079578|0.104231|0.126328|0.137345|0.172819|0.142728|0.143382|0.500000| |3.050513|3.710098|4.121061|4.458708|7.647551|4.433108|6.000421|9.132486|17.744095|8.689727|5.646845|3.980574|0.078015|0.077420|0.094767|0.129677|0.100885|0.122333|0.100314|0.099938|0.218871|0.500000| |6.136187|8.832462|6.442704|4.426193|5.545478|3.413982|4.012399|3.771582|4.225851|5.973341|9.045812|17.515916|0.130930|0.159131|0.151808|0.194727|0.108140|0.106923|0.092990|0.074259|0.086653|0.100581|0.500000| |7.309317|8.807714|5.428401|4.245738|5.770124|3.803687|4.510836|3.779271|4.130991|5.816601|8.936959|17.587254|0.143735|0.221871|0.125736|0.144285|0.108505|0.098146|0.104960|0.084730|0.086642|0.096963|0.302694|0.500000| 493.937780 -2494.859034 904.984053 -69.454975 -1165.392176 670.967331 -494.424845 2.000986 4010000000000002 41A537F433FFFFFD 413F94C4C47711D8 40B3A9FFFFFFFFFD 3BC79CA100000000 41616BEA20000000