Version2.4 2021-04-27T12:12:34Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1c2[nH]c(c[nH+]2)CO)N C58824286 RHF 6-31G(d) (6D,7F) c1cc(ccc1c2[nH]c(c[nH+]2)CO)N C01[X(C10H12N3O1)] 72 C1 234 OCc1c[nH+]c([nH]1)c1ccc(cc1)N OCc1c[nH+]c([nH]1)c1ccc(cc1)N Nc1ccc(cc1)c2[nH]c(CO)c[nH+]2 InChIKey=RBPGPYLOSTXIJC-UHFFFAOYSA-O InChI=1S/C10H11N3O/c11-8-3-1-7(2-4-8)10-12-5-9(6-14)13-10/h1-5,14H,6,11H2,(H,12,13)/p+1 InChI=1/C10H11N3O/c11-8-3-1-7(2-4-8)10-12-5-9(6-14)13-10/h1-5,14H,6,11H2,(H,12,13)/p+1/fC10H12N3O/h12-13H/q+1 c1cc(ccc1c2[nH]c(c[nH+]2)CO)N C01[X(C10H12N3O1)] 72 C01 234 OCc1c[nH+]c([nH]1)c1ccc(cc1)N OCC1=C[NH][C]([NH]1)[C]1[CH][CH][C]([CH][CH]1)N N[C]1[CH][CH][C]([CH][CH]1)[C]2NC=C(CO)N2 InChIKey=YTRRGHQSNLQLQL-UHFFFAOYSA-N InChI=1S/C10H12N3O/c11-8-3-1-7(2-4-8)10-12-5-9(6-14)13-10/h1-5,12-14H,6,11H2 InChI=1/C10H12N3O/c11-8-3-1-7(2-4-8)10-12-5-9(6-14)13-10/h1-5,12-14H,6,11H2 836.1905522593 -623.6920965 1-A 3993.1984 50 184 234 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.69117 -15.79566 -15.79431 -15.69442 -11.51096 -11.42918 -11.42737 -11.42499 -11.41812 -11.38613 -11.38563 -11.37978 -11.35341 -11.35310 -1.55402 -1.50362 -1.38493 -1.36666 -1.28845 -1.22215 -1.15927 -1.13921 -1.09008 -1.05201 -0.99364 -0.97700 -0.95236 -0.89989 -0.85634 -0.85236 -0.83726 -0.83209 -0.80956 -0.79047 -0.76783 -0.76492 -0.74474 -0.73927 -0.73048 -0.72228 -0.67753 -0.66874 -0.64798 -0.62705 -0.61922 -0.59466 -0.57913 -0.49760 -0.47923 -0.41070 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.03563 0.00987 0.05673 0.06756 0.08003 0.09540 0.10680 0.11680 0.13601 0.15234 0.16330 0.18472 0.20397 0.21129 0.21374 0.21901 0.23665 0.23979 0.26034 0.27546 0.28886 0.31138 0.34025 0.36255 0.37234 0.38502 0.43149 0.44146 0.45752 0.48635 0.56219 0.57982 0.59165 0.59638 0.61302 0.61575 0.62739 0.64956 0.65253 0.67014 0.68107 0.68322 0.69376 0.69894 0.70476 0.70782 0.72367 0.73136 0.74657 0.77507 0.78188 0.79887 0.82709 0.83855 0.84689 0.86622 0.87676 0.90599 0.91565 0.92028 0.93001 0.94672 0.95958 0.98029 0.98508 0.99409 1.00138 1.01868 1.03192 1.05312 1.06818 1.07358 1.07427 1.10873 1.11445 1.12485 1.13772 1.14092 1.14291 1.16320 1.17849 1.19519 1.25672 1.27666 1.27773 1.30742 1.31189 1.34357 1.36235 1.40583 1.41821 1.43162 1.44955 1.47010 1.47970 1.48766 1.50442 1.54948 1.57207 1.59189 1.61166 1.62089 1.63626 1.65925 1.66829 1.69404 1.71870 1.82885 1.84171 1.88647 1.89668 1.92035 1.92208 1.95528 1.96213 1.98030 1.99696 2.00755 2.02357 2.10403 2.13136 2.15602 2.17021 2.18514 2.22332 2.22830 2.25080 2.27531 2.28247 2.29221 2.31565 2.33719 2.34393 2.36463 2.37504 2.37965 2.38752 2.44419 2.46753 2.49859 2.50353 2.52408 2.57315 2.60607 2.62128 2.64013 2.65926 2.67940 2.70143 2.71647 2.74280 2.76318 2.78888 2.86092 2.86602 2.87976 2.92684 2.96601 3.00047 3.00351 3.04367 3.06931 3.11459 3.12944 3.20308 3.31856 3.35100 3.40254 3.50495 3.71577 4.10884 4.16198 4.33264 4.34729 4.38119 4.40185 4.41511 4.47921 4.53854 4.62047 4.63655 4.77203 4.86041 5.05460

10.20609 0.2392 -0.9021 -0.1013 0.9387 |XX|YY|ZZ|XY|XZ|YZ| -12.8633 -57.8212 -83.7443 -7.1132 3.5951 -1.6733

|XX|YY|ZZ|XY|XZ|YZ| 38.6130 -6.3449 -32.2680 -7.1132 3.5951 -1.6733

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -38.7370 8.2696 0.9471 10.1264 -55.0826 7.1624 17.0995 -0.3345 -5.1781 -19.5774

0 |0.81217765|-0.03639201|0.75287855|-0.04650781|0.14697929|0.20932335|-0.41269869|0.01603288|0.02071112|0.81609377|-0.08255823|-0.16184588|-0.01780636|0.07369049|0.76033737|-0.00144829|-0.02368010|-0.07432889|-0.01799748|0.14478455|0.18187672|-0.06076361|0.02078362|0.00950681|-0.18056514|0.09783567|0.02761159|0.84082639|0.09579709|0.07346306|0.01148130|0.02007571|-0.27531124|-0.04722502|0.01362354|0.73372074|0.02738466|0.01697972|0.00187078|0.00795687|-0.04929717|-0.09423560|-0.02622341|0.12399436|0.23179357|-0.05543438|-0.04655986|-0.00835900|0.07739177|-0.00467771|-0.00473431|-0.16201543|0.00048035|0.00452751|0.83895224|-0.02573275|-0.02776077|-0.00396339|0.02715827|-0.03675449|-0.01192849|-0.07726764|-0.29490154|-0.04655217|-0.04775192|0.73566236|-0.00381109|-0.00326204|-0.00511061|0.00305437|-0.01046099|0.00538469|-0.01454208|-0.04981917|-0.09322389|-0.05317625|0.14509944|0.18433173|0.07367238|0.04519831|0.00758660|-0.06740432|0.01733239|0.00731245|-0.03507259|-0.11709058|-0.02534524|-0.41529509|0.02915044|0.02802589|0.79563684|-0.01787846|-0.06539201|-0.01656099|0.03811496|-0.01473515|-0.00436119|-0.04152207|0.04552787|0.01371216|-0.06915642|-0.15928766|-0.01856786|0.05482259|0.77185921|-0.00813521|-0.01994391|0.00433103|0.01238521|-0.00321208|-0.00596692|-0.00965676|0.01566406|0.00401859|0.00445370|-0.02252907|-0.07487450|-0.01995972|0.14649438|0.20788457|-0.16149416|-0.09655815|-0.02389204|-0.03711152|-0.02166143|-0.00265267|0.03429066|0.01331012|-0.00051894|-0.05706679|0.00391723|0.00427816|-0.18758883|0.11556883|0.03989962|0.74129288|-0.02578239|-0.29834349|-0.05377879|-0.10257659|0.03223868|0.01129148|0.01297959|-0.10170797|-0.02325816|0.08484697|0.05391275|0.00722431|0.04441916|-0.26933719|-0.04962733|0.00586514|0.72490573|-0.00342686|-0.04650887|-0.08054576|-0.01995557|0.00518572|0.01294301|0.00073712|-0.02090421|-0.01196735|0.02215581|0.00848917|0.01166381|0.01901416|-0.05072119|-0.08332310|-0.02904605|0.11708757|0.17677180|-0.04084734|-0.02813468|0.00139778|0.02058182|-0.01231449|-0.00357006|-0.02465717|-0.00204277|0.00171250|0.01664474|0.01700057|0.00357138|-0.05193971|0.01645974|0.00045541|-0.26737603|-0.01376791|0.00653584|0.95814321|-0.04022626|0.00565446|0.00510149|-0.00229709|-0.00791288|-0.00346147|-0.00228392|-0.00533177|-0.00108253|0.00746263|-0.00367604|-0.00294334|0.02809783|0.01763087|0.00270674|-0.01295454|-0.13586996|-0.00343092|0.02398089|0.77069888|-0.00486416|0.00350778|-0.00369554|-0.00142814|-0.00191745|0.00621308|0.00088091|-0.00141285|-0.00155072|0.00104163|-0.00259336|0.00592823|0.00687640|0.00317919|-0.00388790|0.00631613|-0.00332893|-0.06629061|-0.00894318|-0.13951673|0.26035706|0.00368839|0.00276867|-0.00017820|-0.00109446|0.00128246|0.00058470|0.00312991|0.00174334|0.00039625|-0.00328889|-0.00051405|0.00155177|-0.00062012|-0.00578346|-0.00372287|-0.02840863|0.03618953|-0.00769236|-0.29036814|0.11441430|-0.02745928|0.74912064|-0.00499417|-0.00778831|0.00076295|0.00471256|-0.00167152|-0.00093417|-0.00586709|-0.00066037|0.00031527|0.00338385|0.00450492|0.00117726|-0.00903617|0.00292942|-0.00091975|0.01956366|0.01669544|-0.00107728|0.11567766|-0.27901135|0.05490428|0.03162064|1.02324049|-0.00027294|-0.00107057|-0.00031216|0.00054296|0.00031700|-0.00002717|-0.00004952|0.00056422|0.00019969|-0.00027991|-0.00015114|-0.00040770|0.00172803|-0.00108570|0.00250636|-0.00005488|-0.00081443|0.00865992|-0.03733653|0.06025138|-0.10462334|-0.02202925|-0.31031718|0.21735629|-0.00033959|0.00170190|0.00026426|-0.00038796|-0.00056815|0.00020972|0.00000331|0.00011308|-0.00007525|-0.00001928|-0.00039585|-0.00010464|0.00016901|-0.00011354|0.00034403|-0.00057779|-0.00093569|0.00030874|0.02155146|0.02341289|-0.00994260|-0.11780992|-0.09476848|0.03733029|0.10051001|0.00039096|0.00181718|0.00016519|-0.00054657|0.00021799|0.00007434|0.00145860|0.00081697|-0.00000160|-0.00125101|-0.00107703|-0.00011828|0.00148576|-0.00114577|-0.00046004|-0.00271718|0.00043112|-0.00115225|-0.00611455|-0.01708352|0.00464526|-0.08782826|-0.43447914|0.15816033|0.09658139|0.44904239|-0.00059986|0.00182944|0.00049253|0.00039669|-0.00071207|-0.00035283|0.00010092|0.00053053|0.00015303|-0.00028225|-0.00048932|-0.00002551|0.00076943|-0.00017012|-0.00024607|-0.00093580|-0.00088045|-0.00282105|0.00290390|0.00025294|-0.00460852|0.03558864|0.16379461|-0.07396852|-0.03615233|-0.16159817|0.07666449|0.00154644|0.00369409|0.00017987|-0.00222485|0.00061263|0.00066985|0.00273811|0.00028923|-0.00045180|-0.00137239|-0.00170370|-0.00080994|0.00081148|-0.00182533|0.00072416|-0.00365231|-0.00103442|0.00110783|-0.07328089|0.05565685|-0.01650207|-0.27164928|-0.04548794|0.01530579|0.00939351|-0.00228296|-0.00076433|0.75704333|0.00109736|0.00295036|-0.00109536|-0.00267430|0.00166202|0.00111311|0.00365367|0.00006896|-0.00030505|-0.00178975|-0.00224451|-0.00138232|0.00341448|-0.00191794|0.00141583|-0.00392144|-0.00771716|0.00227869|0.00758574|0.02584521|-0.00363757|-0.04258037|-0.16172462|0.03595753|-0.02980436|-0.00204211|-0.00368049|-0.14312216|0.88552357|-0.00032620|-0.00128903|-0.00018353|0.00058853|-0.00059771|-0.00021233|-0.00161484|-0.00093475|0.00009891|0.00149826|0.00167042|0.00035090|-0.00270785|0.00085995|0.00050109|0.00363711|0.00256945|0.00221690|-0.00334678|-0.00505641|0.01557115|0.00844595|0.03189760|-0.07448624|0.01108899|-0.00200404|-0.00494903|0.04189359|-0.20117083|0.24579009|0.00114564|0.00244806|-0.00101846|-0.00221196|0.00188404|0.00121495|0.00365858|0.00037349|-0.00003505|-0.00253589|-0.00151858|-0.00075255|0.00249018|-0.00377416|-0.00011305|-0.00476093|0.00177281|-0.00108607|-0.05636732|-0.07296542|0.02114438|-0.02120353|-0.01171390|0.00785423|-0.00948037|-0.00113601|-0.00129924|-0.13014365|0.04539215|-0.01340861|0.73668130|-0.00271681|-0.00224711|0.00127992|0.00180372|-0.00143965|-0.00119929|-0.00288995|-0.00056693|0.00027559|0.00174768|0.00189369|0.00087172|-0.00119906|0.00175955|-0.00113776|0.00455115|-0.00564837|0.00162553|-0.02444053|-0.00246023|0.00454175|-0.07219422|-0.06439712|0.01983989|-0.00300655|0.00252604|0.00089663|0.04147707|-0.50593119|0.12030232|0.15686326|0.96410105|0.00252942|0.00135407|0.00041002|-0.00172358|0.00125497|0.00035969|0.00161543|-0.00061519|-0.00019765|-0.00031193|-0.00063501|-0.00014674|0.00040803|-0.00098408|-0.00020005|-0.00372669|0.00155469|0.00276628|0.00856897|0.00340584|0.01322270|0.01972150|0.02359744|0.00995768|0.00058860|0.00001336|0.00184722|-0.01153682|0.12032259|-0.11893617|-0.04496024|-0.23589516|0.21305030|-0.00307490|0.00461960|0.00408052|-0.00259142|-0.00086944|-0.00163967|0.00220503|-0.00112571|-0.00062966|-0.00006187|-0.00095188|-0.00041319|0.00300270|-0.00082644|-0.00010932|-0.01596010|-0.04289003|0.00940120|-0.24811070|-0.11160651|0.02727564|0.00578334|-0.02082545|0.00236410|-0.00447637|0.00463609|0.00074462|-0.03730106|0.07217010|-0.01985378|-0.29664501|0.02651627|-0.00536231|0.78730266|0.00797741|0.00583405|-0.00074077|-0.00485809|0.00371090|0.00109181|0.00648335|0.00033444|-0.00059445|-0.00443955|-0.00282455|-0.00079998|0.00728457|-0.00701302|0.00049111|-0.02670894|0.00443180|0.00199724|-0.11185795|-0.33576307|0.06983479|0.04674513|-0.11291478|0.03774922|0.00834658|-0.00015609|0.00103418|0.01882565|-0.05114764|0.01973938|0.02434926|-0.14136196|0.02741010|-0.09518521|1.01374634|-0.00134506|-0.00181756|0.00239362|0.00056412|-0.00014143|-0.00034943|-0.00029902|0.00065623|0.00028593|-0.00053157|0.00031755|0.00003689|0.00018251|-0.00082190|-0.00029519|0.00214024|0.00175321|0.00827833|0.03470573|0.07645509|-0.11010728|-0.01038854|0.03832599|0.00414443|-0.00218930|0.00169920|0.00402560|-0.00908079|0.01509428|0.00983896|-0.01093156|0.03041152|-0.06933765|0.04956613|-0.30038032|0.21430300|0.00033998|0.00041369|-0.00028598|-0.00036850|0.00051866|0.00015238|0.00035349|-0.00018173|0.00001199|-0.00059441|0.00035819|-0.00019773|0.00016537|-0.00192639|-0.00026487|-0.00119632|0.00059038|-0.00016596|0.02341206|-0.01584315|0.00730573|-0.00183103|-0.00840117|0.00215642|0.00145164|-0.00047306|-0.00005803|-0.00978472|0.00077906|-0.00001805|0.00222091|0.03047269|-0.01079354|-0.16899969|0.15588022|-0.06134613|0.15511898|-0.00126533|-0.00143199|-0.00042956|0.00145972|-0.00076345|-0.00017236|-0.00164544|0.00046672|0.00021167|0.00042987|0.00043568|0.00003301|-0.00076930|0.00138882|0.00012940|0.00244696|0.00109407|-0.00136843|0.01380161|-0.01894540|0.00555869|-0.00504525|-0.00251263|0.00247284|0.00077264|0.00000477|0.00064598|-0.00115893|0.00301879|-0.00027046|0.00223539|0.00492976|-0.00427480|0.14999409|-0.39170537|0.14049193|-0.16313049|0.40253762|-0.00076303|-0.00032758|-0.00018705|0.00038215|-0.00044230|-0.00004643|-0.00017656|0.00053857|0.00017298|-0.00028558|-0.00082688|-0.00034022|0.00030221|0.00196679|0.00046371|0.00092043|-0.00076749|-0.00301876|-0.00426641|0.00078749|-0.00491820|-0.00044077|0.00142543|0.00433388|0.00000594|0.00069659|0.00255766|0.00163249|0.00083427|0.00152140|0.00114095|-0.00505324|-0.00420216|-0.06104262|0.14538030|-0.06807571|0.06174520|-0.14314775|0.07058895|-0.00085444|-0.00109295|0.00010357|0.00117999|-0.00069338|-0.00025356|-0.00202953|-0.00017592|0.00014508|0.00097056|0.00089913|0.00023695|-0.00105101|0.00084279|-0.00009540|0.00216547|0.00060770|-0.00018751|-0.00417380|-0.00534708|0.00160205|-0.02080919|0.01133704|-0.00375912|0.00033239|-0.00045881|0.00036860|-0.19667508|0.08889526|-0.02581886|0.00608462|0.00438937|-0.00100735|0.00563854|-0.00286988|0.00113766|0.00104818|0.00062683|-0.00024344|0.59932935|0.00049327|0.00081217|0.00001509|-0.00051967|0.00025785|0.00013127|0.00099857|0.00028061|-0.00002947|-0.00069549|-0.00039264|-0.00004545|0.00023583|-0.00083380|-0.00014549|-0.00163327|0.00178501|0.00009820|-0.00418278|-0.00833630|0.00289600|-0.02340845|0.02003960|-0.00667689|-0.00063328|0.00133354|-0.00037466|0.07926861|-0.16606646|0.02350217|0.02350326|-0.00551088|0.00272245|0.00390926|-0.00413119|0.00335941|0.00111242|0.00068364|0.00045451|0.00123680|0.65457330|-0.00033220|-0.00029245|-0.00006810|0.00042302|-0.00024888|-0.00019241|-0.00048257|0.00009120|0.00012204|0.00015909|0.00022503|-0.00014100|-0.00041029|0.00024817|0.00021313|0.00099873|0.00031746|0.00120964|0.00070444|0.00321910|0.00084398|0.00662304|-0.00711979|-0.00107787|0.00034342|-0.00019133|0.00072880|-0.02236770|0.02389443|-0.09137457|-0.00658183|0.00234903|0.00406257|-0.00169374|0.00298786|0.00677963|-0.00017904|0.00072213|0.00221809|-0.00018958|0.00044319|0.65540909|0.00079800|0.00082320|-0.00003779|-0.00098151|0.00062334|0.00020372|0.00180817|0.00016993|-0.00010262|-0.00088433|-0.00066154|-0.00011698|0.00069791|-0.00089346|-0.00013394|-0.00176313|0.00073986|-0.00009037|0.00104357|-0.00338866|0.00099621|-0.00835463|0.00932615|-0.00254952|0.00077104|0.00037080|-0.00022486|-0.05050285|-0.03544311|0.00974102|0.00238156|0.00105533|-0.00044686|-0.00120447|-0.00020920|0.00004635|0.00022519|-0.00037884|0.00009075|-0.23136890|-0.12081421|0.03356856|0.75920034|-0.00000353|-0.00021648|-0.00005208|0.00004373|0.00003025|-0.00001562|-0.00007536|-0.00008116|-0.00000394|0.00008864|0.00008125|0.00000363|-0.00002511|0.00007654|0.00001520|0.00019244|-0.00014213|0.00002508|0.00146866|0.00124649|-0.00036139|0.00573845|-0.00235576|0.00108215|0.00077758|-0.00062531|-0.00004167|0.01397512|0.01794956|-0.00400981|0.00027293|-0.00173101|0.00062967|-0.00135931|0.00185500|-0.00041098|-0.00024003|-0.00017285|-0.00005962|-0.07088719|-0.19975384|0.03481801|-0.08923799|0.40787756|0.00001415|-0.00000090|-0.00000113|-0.00002805|0.00001433|0.00005223|0.00003365|0.00000434|-0.00004661|-0.00002898|-0.00001214|0.00003746|0.00002091|-0.00005512|-0.00002173|-0.00007912|0.00002054|-0.00002546|-0.00040347|-0.00035651|0.00011167|-0.00165547|0.00107126|0.00077787|-0.00030499|-0.00005540|-0.00073424|-0.00412011|-0.00420526|0.00500988|-0.00007226|0.00063677|0.00023307|0.00040923|-0.00041333|0.00046361|0.00007086|-0.00005453|-0.00029460|0.01941995|0.03469869|-0.08501004|0.02773768|-0.10068315|0.08078759|0.02446228|0.00802612|0.00005257|-0.06647449|0.02063369|0.00991424|-0.40546180|-0.02693362|0.01754532|-0.05054501|-0.03377552|-0.00340216|0.02364187|-0.00091871|-0.00036089|-0.03178522|-0.00412873|0.00058844|0.02182563|0.00237796|-0.00071485|-0.00248419|0.00508059|-0.00014467|0.00003458|-0.00137406|0.00003736|-0.00266536|-0.00366217|0.00164210|-0.00360880|0.00294771|-0.00150163|-0.00148543|-0.00554845|0.00035314|-0.00028787|0.00146374|-0.00003692|0.00184406|-0.00090659|0.00044736|-0.00162323|0.00007880|-0.00003360|0.89890156|-0.00557961|-0.01319612|-0.00449755|0.05045607|0.01275684|-0.00328058|-0.02151784|-0.15801046|-0.02327067|-0.06471752|-0.00651532|-0.00017487|0.01429322|-0.01236991|-0.00422910|-0.00525097|0.01144119|0.00290917|0.00276271|0.00090647|0.00025839|-0.00052967|0.00081749|-0.00006259|-0.00012043|-0.00032394|-0.00013534|-0.00048234|-0.00041909|0.00032278|-0.00030925|0.00045388|-0.00009633|-0.00004487|-0.00051713|-0.00002847|0.00010526|0.00006881|-0.00014784|0.00023056|-0.00016388|0.00003646|-0.00019019|0.00004317|-0.00000839|-0.01544030|0.93527149|-0.00575270|-0.00515188|0.00434856|0.01987787|-0.00470314|0.01051170|-0.00571469|-0.02556511|-0.05509405|-0.00833095|0.00146159|0.01374329|-0.00107729|-0.00415001|0.00425162|0.00484455|0.00340592|-0.00019847|-0.00351037|-0.00005861|-0.00028924|0.00022308|-0.00080673|0.00012441|0.00000189|0.00021950|-0.00012234|0.00049208|0.00060911|-0.00029749|0.00050602|-0.00048010|0.00023520|0.00037286|0.00092810|0.00003064|0.00004975|-0.00022282|-0.00013039|-0.00028728|0.00014006|-0.00012693|0.00023888|-0.00001634|0.00005488|0.03108601|0.21526472|0.07864937|-0.16773154|0.13195855|0.04197391|-0.01279259|0.03123810|0.00917684|-0.00679865|-0.00272098|0.00038590|-0.00019688|-0.00027815|-0.00010244|-0.00168044|-0.00360071|-0.00024901|0.01518622|-0.01233214|-0.00353591|0.00023511|0.00012489|-0.00037354|-0.00083700|-0.00013680|-0.00031218|-0.00095756|-0.00068987|-0.00075848|-0.00006218|-0.00007475|-0.00004861|0.00011617|-0.00000266|0.00000261|0.00033601|0.00028329|-0.00007476|0.00005833|-0.00006162|0.00000320|-0.00009805|0.00004826|-0.00004408|0.00011285|0.00000285|0.00000792|-0.00033436|0.00200338|0.00031702|0.17402724|0.13380060|-0.26507031|-0.06458446|-0.00356112|0.00811997|0.00044767|-0.00243618|0.00155879|-0.00219685|-0.00046189|0.00052239|0.00033178|-0.00465900|-0.00398258|-0.00227284|0.01924179|-0.01700421|-0.00670563|0.00295761|-0.00120399|0.00079881|0.00025506|0.00129543|0.00047076|-0.00084212|0.00026825|-0.00098007|-0.00110410|-0.00009219|0.00031828|0.00029001|0.00030024|-0.00016953|-0.00042002|0.00005633|0.00015161|0.00016720|0.00000460|-0.00006815|-0.00009554|0.00004167|-0.00004955|0.00012870|0.00001145|0.00001672|0.00040149|0.00025943|0.00009850|-0.14483510|0.27520143|0.04335839|-0.06662908|-0.06912059|-0.00033426|-0.00093081|0.00679675|0.00033685|-0.00206406|0.00967569|-0.00022128|0.00004580|-0.00080719|-0.00025422|-0.00220098|0.00573068|0.00489472|-0.00394660|0.00318979|-0.00005054|0.00066397|-0.00330185|-0.00020769|0.00021722|-0.00007409|-0.00141192|-0.00034854|-0.00004723|-0.00057234|-0.00023931|0.00001967|-0.00023568|0.00041798|-0.00009414|0.00069980|0.00050889|0.00007817|0.00007731|-0.00002124|-0.00003874|-0.00004304|-0.00000985|0.00010827|0.00006009|0.00002703|-0.00004585|-0.00018395|0.00015168|-0.00049110|-0.04571643|0.07285114|0.05413412|-0.00940921|-0.03438268|-0.00782678|-0.12442310|-0.11310252|-0.02325836|0.01332093|0.02055176|0.00461086|-0.00253527|0.00369406|0.00130123|-0.00126592|0.00080816|0.00023143|-0.00580295|0.00079895|0.00078234|0.00012637|-0.00188559|-0.00024920|-0.00000430|0.00018347|0.00004559|-0.00001438|-0.00012422|-0.00000910|-0.00011589|-0.00010841|0.00001043|-0.00008249|-0.00003720|0.00004969|-0.00061135|0.00004729|0.00000522|-0.00000193|0.00006620|-0.00003768|0.00007908|-0.00007136|0.00001129|-0.00006719|0.00002496|-0.00000111|0.00218730|0.00001319|-0.00023857|0.00112641|0.00027784|-0.00030866|0.12724319|0.00097241|0.00297223|-0.00011229|-0.11310854|-0.31721708|-0.06144534|-0.01569614|-0.01925682|-0.00509848|0.00382111|-0.00242417|-0.00222209|0.00156282|-0.00004134|0.00003356|-0.00015202|0.00265461|-0.00135861|0.00050103|0.00022272|-0.00030200|-0.00008113|0.00010684|0.00000965|0.00001656|-0.00004095|0.00000053|-0.00006327|-0.00008584|0.00003909|-0.00008125|0.00009294|-0.00001140|0.00006758|-0.00012378|0.00005598|0.00000544|0.00001269|-0.00003018|0.00005172|-0.00002691|0.00000635|-0.00004692|0.00000204|0.00000262|-0.00089711|0.00193685|0.00124616|-0.00019191|0.00068851|0.00158006|0.12217769|0.33163158|0.00069901|0.00123008|0.00349696|-0.02281893|-0.06174460|-0.05511834|-0.00450554|-0.00658701|0.00379217|0.00125818|-0.00206990|0.00526204|0.00027087|0.00005465|-0.00033787|0.00140924|-0.00127519|0.00789479|-0.00030905|-0.00019904|0.00144474|-0.00009066|-0.00014597|-0.00014130|-0.00000668|0.00000743|0.00009699|0.00009186|0.00010315|-0.00002806|0.00008493|-0.00014285|-0.00003407|-0.00022072|0.00019800|-0.00032865|0.00003857|0.00001724|0.00003789|-0.00002281|0.00000391|0.00001172|0.00001694|0.00000522|-0.00001493|-0.00021724|0.00154400|-0.00293015|-0.00054336|0.00172583|-0.00533555|0.02484800|0.06747948|0.04345155|-0.00078331|-0.00096340|-0.00018407|-0.00113375|-0.00356016|-0.00036814|0.01310351|-0.01432134|-0.00396683|-0.17171275|0.13827386|0.04181034|-0.01498338|0.03063295|0.00879564|-0.00539165|-0.00250148|0.00034174|-0.00009942|0.00181714|0.00037719|-0.00056022|-0.00011931|-0.00000469|0.00001255|-0.00006075|0.00004257|-0.00009606|0.00000426|-0.00004602|-0.00016700|0.00008162|-0.00001043|0.00002689|-0.00021010|-0.00005613|-0.00003674|0.00013173|0.00001541|0.00008467|-0.00008438|0.00001025|-0.00010222|0.00000461|-0.00000679|0.00197708|0.00003298|-0.00022643|0.00003358|0.00008969|-0.00004147|0.00071842|-0.00068896|-0.00022342|0.17813206|-0.00172009|-0.00055792|0.00009921|-0.00366323|-0.00394063|-0.00214259|0.02181206|-0.01898698|-0.00725358|0.13820675|-0.26547201|-0.06374558|-0.00458175|0.00901983|0.00170469|-0.00156247|0.00220645|-0.00142583|-0.00058685|0.00047660|-0.00020712|-0.00015897|-0.00016150|0.00006133|-0.00000620|-0.00000383|-0.00001993|0.00003853|0.00011600|-0.00002620|0.00005559|-0.00005633|0.00003472|0.00006452|0.00008388|-0.00000497|-0.00001425|-0.00001938|0.00000360|-0.00003827|0.00000170|-0.00000862|0.00002362|0.00000204|0.00000338|0.00097684|0.00224189|0.00138599|0.00009257|-0.00003763|0.00018169|0.00103067|-0.00100734|-0.00015002|-0.14854484|0.27584976|-0.00020407|0.00005335|-0.00029913|-0.00042964|-0.00194919|0.00537929|0.00519401|-0.00436823|0.00376522|0.04193395|-0.06445058|-0.05981986|0.00005748|-0.00072231|0.00310687|-0.00036657|-0.00140849|0.00793510|0.00043750|-0.00020307|0.00138524|0.00019742|0.00023670|-0.00033228|-0.00004167|0.00001529|0.00003484|-0.00005725|-0.00016497|-0.00002539|-0.00009926|0.00007926|-0.00002426|0.00009876|-0.00012558|-0.00014649|0.00001301|0.00000202|0.00009631|0.00001738|-0.00000779|-0.00000523|0.00000231|0.00000392|-0.00001096|-0.00031893|0.00095295|-0.00293269|-0.00004192|0.00019454|-0.00076761|0.00016650|-0.00006085|-0.00053410|-0.04569478|0.07013447|0.04847421|-0.00327557|0.00360679|0.00121954|-0.00030460|0.00011745|-0.00001287|-0.00737409|0.00071431|0.00123905|-0.00701414|-0.03422283|-0.00795750|-0.12304116|-0.10705269|-0.02434721|0.01523112|0.01866436|0.00397754|0.00081086|0.00035542|-0.00004907|0.00025898|-0.00022699|0.00003694|0.00007480|0.00006725|0.00000764|0.00015816|0.00002819|0.00001725|-0.00025625|-0.00000535|-0.00000873|-0.00069173|-0.00026075|0.00025406|-0.00106473|0.00038929|0.00100076|-0.00011916|0.00005068|-0.00000730|0.00010292|-0.00000916|-0.00000220|0.00012953|-0.00194131|-0.00064139|0.00062609|0.00100540|0.00023618|0.00006287|-0.00006053|-0.00004508|0.00111078|0.00037257|-0.00021102|0.12493276|0.00460474|-0.00229196|-0.00239520|0.00031163|0.00064305|0.00032597|0.00045827|0.00218054|-0.00225968|0.00051482|0.00200826|-0.00137222|-0.10869513|-0.31460931|-0.06349698|-0.01294948|-0.01708370|-0.00495108|-0.00245947|-0.00173235|0.00100060|0.00043621|0.00012235|0.00013223|-0.00015340|-0.00001437|-0.00006236|-0.00026464|0.00016088|-0.00012228|0.00101279|0.00020701|0.00024086|-0.00058637|0.00118888|0.00051944|0.00048928|0.00053021|-0.00082132|0.00011276|0.00001527|-0.00011130|-0.00003911|0.00000363|0.00001900|-0.00040779|-0.00022211|0.00013854|-0.00069844|-0.00094775|-0.00030770|-0.00005386|-0.00006621|0.00019402|-0.00006474|0.00069552|0.00176528|0.11845088|0.32917923|0.00123075|-0.00224553|0.00563128|0.00016026|0.00005968|-0.00082268|0.00121283|-0.00206984|0.00964449|0.00132599|0.00119176|0.00730484|-0.02524108|-0.06578273|-0.06505862|-0.00463400|-0.00593819|0.00329383|-0.00027670|0.00066312|-0.00330357|-0.00080789|0.00037737|0.00011643|-0.00007675|-0.00003799|-0.00003193|0.00014811|0.00046856|-0.00011576|0.00059855|-0.00011692|-0.00001580|0.00020800|0.00021931|-0.00012343|0.00148599|-0.00008539|-0.00014676|0.00002355|-0.00000159|0.00008088|-0.00002942|0.00000663|-0.00002857|0.00014497|0.00025804|-0.00052261|-0.00015407|-0.00039955|0.00065729|-0.00005325|0.00018464|-0.00076251|-0.00043731|0.00158873|-0.00533836|0.02517868|0.07153064|0.04975688|-0.00028672|0.00019222|0.00020803|-0.00005666|-0.00010106|-0.00007800|0.00002240|-0.00003759|-0.00001251|0.00001071|0.00001081|-0.00000357|0.00009050|-0.00002860|-0.00006846|0.00015791|-0.00140676|0.00023417|-0.00544417|0.00544736|-0.00170917|0.00215382|0.00338256|-0.00109384|0.00103495|-0.00002321|0.00007505|0.01229931|0.00289429|-0.00084445|-0.22472772|-0.16318647|0.04729609|-0.01780440|-0.02457912|0.00739839|0.00033006|0.00005439|-0.00004421|0.00094549|-0.00030932|0.00008044|-0.00174717|0.00046504|-0.00013071|-0.00000815|0.00000308|0.00000400|0.00001080|-0.00005643|0.00000491|-0.00003287|0.00000512|-0.00001006|-0.00000774|-0.00000029|0.00000225|0.00000878|-0.00000767|0.00001003|0.23340815|0.00017959|-0.00023504|-0.00006555|0.00017909|0.00002496|-0.00002505|-0.00022140|0.00004531|0.00002757|0.00005409|0.00005729|0.00000628|-0.00015779|0.00010005|0.00000680|0.00009708|0.00118040|0.00021350|0.00403982|-0.00201753|0.00122551|0.00041774|-0.00498277|0.00356589|-0.00126583|0.00037169|0.00030556|-0.02031829|-0.00580671|0.00280248|-0.17123097|-0.24634161|0.06059858|0.01247504|0.01586287|-0.00564294|-0.00103135|0.00020420|-0.00026141|-0.00113644|-0.00032233|-0.00093369|-0.00007912|0.00046793|-0.00039999|0.00018386|0.00001120|-0.00003008|-0.00001280|0.00001054|0.00003290|0.00003361|0.00000356|-0.00000106|0.00001586|-0.00000342|0.00000056|-0.00001814|0.00000563|0.00001071|0.17740996|0.24078002|0.00032987|0.00013077|0.00017139|-0.00006136|0.00014397|-0.00012018|0.00022458|0.00016305|0.00003936|-0.00023519|-0.00021443|-0.00010288|0.00023322|-0.00013106|-0.00010742|-0.00066208|0.00040550|0.00137834|-0.00075873|0.00169520|0.00175301|0.00054623|0.00309697|0.00567514|0.00020059|0.00062074|0.00182900|0.00574726|0.00241366|0.00363823|0.04894291|0.06077731|-0.05257776|-0.00354029|-0.00585968|-0.00151828|0.00031663|-0.00026171|-0.00059950|0.00028942|-0.00095434|-0.00341102|0.00003630|-0.00037940|-0.00081548|-0.00023361|-0.00005643|0.00001814|0.00001846|-0.00009204|0.00005502|0.00000982|-0.00000144|-0.00001700|-0.00000142|0.00000193|0.00000004|0.00002544|-0.00001819|0.00006455|-0.05135540|-0.06134238|0.04442499|0.00008647|0.00016976|0.00002303|-0.00015521|0.00006622|0.00002722|0.00026288|0.00004819|-0.00003168|-0.00013530|-0.00014729|-0.00005066|0.00011279|-0.00006682|0.00002451|-0.00017582|-0.00017716|0.00012724|0.00015073|0.00323387|-0.00087009|0.00276406|-0.00132824|0.00124051|-0.00056763|-0.00016339|-0.00043230|-0.00041130|0.01385573|-0.03222690|-0.00144568|-0.00114595|-0.00020793|-0.00316530|0.00037076|0.00142577|-0.00025375|-0.00003186|0.00050644|-0.06566389|0.00754047|-0.01253250|-0.00938834|-0.02422925|0.03583647|-0.00024859|-0.00004334|0.00004925|0.00001097|-0.00000294|-0.00000545|-0.00001703|-0.00000680|-0.00000102|-0.00001145|0.00000534|-0.00000293|0.00002532|-0.00004941|-0.00000515|-0.00020517|-0.00006345|-0.00050522|0.07200586|-0.00005919|-0.00012814|0.00000752|0.00010351|-0.00004485|-0.00002074|-0.00017396|-0.00003779|0.00001856|0.00010865|0.00008919|0.00003129|-0.00007181|0.00009722|-0.00002791|0.00020844|0.00002376|-0.00014663|0.00011238|-0.00146620|0.00014776|-0.00111045|0.00077755|-0.00046065|0.00030213|0.00022635|0.00033229|0.00441141|-0.00940148|0.02229925|0.00113469|0.00082390|0.00001259|0.00115631|-0.00016350|-0.00087227|0.00016527|-0.00000238|-0.00021871|0.00291006|-0.09013936|0.07566847|-0.01136562|-0.01318955|0.02637439|0.00016278|0.00002797|-0.00003419|-0.00000548|0.00000438|-0.00000443|0.00001061|0.00000474|-0.00000085|0.00001104|-0.00000396|0.00000641|-0.00001366|0.00001969|0.00000580|-0.00011417|0.00019239|0.00037473|0.00202737|0.09945203|0.00005875|0.00010492|0.00000590|-0.00008851|0.00003587|0.00003547|0.00013247|0.00002175|-0.00002522|-0.00007366|-0.00006825|-0.00000926|0.00006120|-0.00007471|0.00000755|-0.00018620|-0.00002378|0.00005460|-0.00030751|0.00062832|-0.00012628|-0.00002493|0.00023988|0.00042593|-0.00061336|0.00012064|-0.00055982|-0.00200804|0.00214351|-0.00076196|-0.00012359|-0.00087270|0.00022557|-0.00028613|-0.00041461|0.00005528|-0.00004959|-0.00005490|-0.00003306|-0.00767668|0.07951861|-0.30974028|0.00895588|0.00666881|0.00284985|-0.00012300|-0.00002329|0.00003579|0.00000791|0.00000290|-0.00002973|-0.00000877|-0.00000227|-0.00000492|-0.00000666|0.00000286|-0.00000530|0.00000853|-0.00000621|-0.00000709|0.00003508|-0.00005192|-0.00000421|0.00409545|-0.09499993|0.33042927|0.00008072|0.00023128|0.00002904|-0.00017795|0.00005751|0.00002451|0.00026345|0.00001380|-0.00002603|-0.00009625|-0.00013561|-0.00003368|0.00011803|-0.00007347|0.00002983|-0.00016779|-0.00027719|-0.00000939|0.00009715|0.00310448|-0.00090241|0.00269647|-0.00182238|-0.00046675|-0.00049224|0.00014273|0.00049942|-0.00059673|0.02844670|0.02032486|-0.00151642|-0.00069782|0.00067487|-0.00291522|-0.00029202|-0.00152262|-0.00029475|-0.00038701|-0.00039205|-0.06571907|0.01381061|0.00750268|-0.00915722|-0.03934897|-0.01803300|-0.00024397|-0.00003910|0.00003976|0.00000140|-0.00001067|0.00000391|-0.00001937|-0.00000667|0.00000338|-0.00000931|0.00000457|-0.00000230|0.00002994|-0.00003458|-0.00001335|-0.00020405|0.00021235|0.00050235|0.00406852|-0.00101314|-0.00204544|0.07189736|-0.00010312|-0.00025151|-0.00002233|0.00017110|-0.00006382|-0.00002761|-0.00024919|-0.00002879|0.00001569|0.00012230|0.00014309|0.00002961|-0.00015078|0.00011031|-0.00000831|0.00036319|0.00018253|0.00007558|0.00018592|-0.00136456|0.00061569|-0.00090819|0.00079482|0.00022113|0.00046726|-0.00024428|-0.00047643|0.00494929|-0.01792301|-0.01189044|0.00105421|0.00093860|-0.00043121|0.00100025|0.00044790|0.00080358|0.00018598|0.00013974|0.00007762|0.00738639|-0.21924356|-0.13139150|-0.01419986|-0.02350355|-0.01029733|0.00023132|0.00003826|-0.00003069|-0.00000145|0.00001791|-0.00000216|0.00001710|0.00000689|-0.00000602|0.00000741|-0.00000338|0.00000101|-0.00001888|0.00001604|0.00000742|-0.00011990|-0.00001213|-0.00040199|0.00014952|0.01251032|0.00655583|-0.00133417|0.24711425|0.00000362|-0.00004255|-0.00001260|-0.00000923|0.00001388|0.00000496|-0.00000590|-0.00002371|-0.00000688|0.00001533|0.00001251|0.00000966|0.00000175|0.00001316|-0.00000206|0.00001992|-0.00004927|-0.00002458|0.00022581|0.00016505|-0.00015131|0.00061157|-0.00037381|0.00041733|0.00028918|-0.00035918|-0.00019176|-0.00072962|0.00842388|0.00785535|-0.00048845|0.00041808|0.00000160|-0.00031552|0.00018319|-0.00058730|-0.00006398|-0.00005741|-0.00014200|0.00586067|-0.13517958|-0.18098102|-0.00186350|0.00927614|0.01310178|0.00000410|0.00000834|0.00000289|0.00000592|0.00000254|0.00000878|0.00000441|-0.00000032|0.00000043|0.00000000|0.00000128|-0.00000004|-0.00000047|0.00000719|-0.00000528|0.00002992|0.00005532|0.00019633|0.00248039|-0.02802595|-0.02268532|-0.00528731|0.14626044|0.18316848|-0.00016349|-0.00017803|0.00001483|0.00022714|-0.00014433|-0.00004651|-0.00041973|-0.00003074|0.00002554|0.00018508|0.00017187|0.00004468|-0.00020632|0.00014940|-0.00000550|0.00036955|0.00011541|-0.00002439|-0.00077190|-0.00055772|0.00016688|-0.00052554|0.00073158|-0.00026305|-0.00014540|0.00003225|0.00000115|-0.00353031|-0.00518406|0.00143486|0.00024896|-0.00025557|0.00009114|0.00058828|0.00009031|0.00001311|0.00003282|0.00010200|-0.00004029|-0.03095629|0.02098595|-0.00602780|-0.45017170|0.20227485|-0.05865064|0.00037717|0.00004338|-0.00005583|-0.00002233|-0.00002269|-0.00001144|0.00001237|0.00001060|-0.00000409|0.00001586|-0.00000814|0.00000165|-0.00002431|0.00001962|0.00000420|0.00005617|0.00025589|-0.00007851|0.00233533|0.00111488|0.00025874|0.00233744|0.00080864|-0.00078896|0.48019531|0.00001873|0.00003331|0.00000867|-0.00000893|0.00000171|0.00000140|0.00002467|0.00001814|0.00000200|-0.00002164|-0.00001258|0.00000560|-0.00001235|-0.00001868|-0.00001656|-0.00004610|0.00012756|-0.00005247|-0.00012419|-0.00043633|0.00016525|-0.00158325|0.00151866|-0.00022566|0.00009993|0.00010404|-0.00000275|-0.00443658|-0.00484811|0.00109055|0.00006469|-0.00026886|-0.00007034|0.00003928|0.00021163|0.00001394|0.00003559|0.00003139|0.00000744|-0.03668341|0.01504941|-0.00466329|0.26365071|-0.18785329|0.05367409|-0.00002210|-0.00000991|0.00000172|0.00000373|0.00000349|0.00000099|-0.00000531|-0.00000106|-0.00000012|-0.00000169|-0.00000096|0.00000141|0.00000107|-0.00000150|-0.00000147|0.00010755|0.00040428|-0.00011702|-0.00002214|0.00033405|0.00054016|-0.00056191|0.00018847|-0.00072538|-0.22051709|0.17541875|-0.00001725|0.00002420|0.00000409|0.00000632|-0.00000803|-0.00001650|-0.00000300|0.00000940|0.00001992|-0.00000301|-0.00001606|-0.00001393|0.00002505|0.00002279|-0.00000610|-0.00000884|-0.00007845|-0.00009892|0.00006214|0.00015529|0.00006762|0.00044995|-0.00020529|0.00085281|-0.00002759|0.00000679|0.00014063|0.00123852|0.00111502|-0.00117365|-0.00000381|-0.00006921|-0.00046773|-0.00003082|-0.00000557|0.00021780|-0.00000902|0.00002009|0.00008531|0.01023235|-0.00448008|0.00024823|-0.07597452|0.05346056|-0.01638431|0.00000170|-0.00000006|-0.00002435|-0.00000271|-0.00000942|0.00001363|-0.00000185|-0.00000174|0.00000797|0.00000427|-0.00000182|0.00000694|0.00000088|-0.00000672|0.00000950|-0.00003012|-0.00011586|0.00002709|0.00106045|-0.00048548|-0.00010893|-0.00087994|0.00030855|0.00002491|0.06391138|-0.04963759|0.01654679|-0.00085684|-0.00045298|0.00017000|0.00270058|-0.00175063|-0.00032316|-0.01186135|-0.03714206|-0.01277234|-0.00637272|0.00236601|0.00096063|0.00074413|-0.00223700|-0.00040430|0.00049698|0.00107968|0.00019758|-0.00044819|0.00005762|0.00004984|0.00007662|-0.00007597|0.00000352|-0.00005636|0.00001314|-0.00003155|-0.00000416|0.00005499|-0.00001165|0.00006087|-0.00003025|0.00002234|0.00012568|0.00015629|-0.00001456|-0.00000007|-0.00005177|-0.00001129|-0.00008006|0.00002169|-0.00001320|0.00007871|0.00000713|0.00000036|-0.17020651|-0.15700760|-0.05516966|0.00007860|0.00000054|-0.00003048|-0.00060210|0.00164782|0.00030662|0.00015710|-0.00022362|-0.00010965|-0.00047996|0.00001991|0.00002524|-0.00000131|-0.00000911|-0.00000049|0.00000784|-0.00000419|0.00000279|0.00000696|-0.00000437|0.00000110|-0.00002007|-0.00000014|-0.00000072|0.16778382|-0.00165323|-0.00095839|0.00045299|0.00413255|0.00057725|0.00070265|-0.00569494|0.00334356|0.00309979|0.00336178|0.00334310|-0.00073225|-0.00215087|0.00061094|-0.00044210|0.00255795|-0.00000127|-0.00015619|-0.00187724|-0.00019575|-0.00000125|0.00024428|-0.00046391|0.00001225|0.00000614|0.00014272|-0.00000209|0.00022313|0.00028958|-0.00013725|0.00026048|-0.00023304|0.00012463|0.00014511|0.00043874|-0.00000700|0.00000308|-0.00011136|-0.00000337|-0.00015456|0.00008989|-0.00004019|0.00013305|-0.00001779|0.00000553|-0.15474253|-0.40241102|-0.12794352|0.00005971|-0.00002315|-0.00004160|0.00012614|-0.00019988|-0.00047353|0.00010236|0.00014927|0.00019695|0.00004975|0.00002017|0.00012880|0.00000031|-0.00001353|0.00002092|0.00002298|-0.00001449|0.00001329|0.00002276|-0.00002174|-0.00000282|-0.00003063|0.00000520|-0.00000079|0.17176721|0.41188823|0.00036478|0.00018717|-0.00078732|-0.00070886|0.00161107|-0.00201696|0.00692807|0.00808800|-0.00335355|0.00064091|-0.00171418|0.00340091|0.00110886|-0.00022912|0.00222969|-0.00086395|0.00007117|0.00007151|0.00052801|0.00005763|-0.00001737|-0.00011077|0.00013126|-0.00002815|-0.00001149|-0.00004767|0.00004005|-0.00004139|-0.00004150|0.00004060|-0.00004213|0.00003092|-0.00004389|-0.00004034|-0.00011168|-0.00005799|0.00000846|0.00003986|0.00005322|0.00003568|-0.00002290|0.00004273|-0.00003147|0.00000571|-0.00002299|-0.06525117|-0.14050394|-0.04315619|0.00001991|-0.00002777|0.00015511|-0.00001726|-0.00023521|0.00066634|-0.00002514|0.00019659|-0.00062788|0.00007744|0.00011671|-0.00045106|-0.00000078|0.00000510|0.00000164|-0.00000708|0.00000511|-0.00001006|-0.00000537|0.00000215|-0.00000084|0.00000696|-0.00000054|0.00001073|0.05846349|0.13142084|0.04818659|0.00001585|0.00204597|0.00076866|-0.00501638|-0.00389114|-0.00071911|-0.01896772|0.03449912|0.00424982|0.00302197|0.00205685|0.00063906|-0.00120431|0.00027832|0.00028295|0.00108918|-0.00085905|-0.00028929|-0.00073795|-0.00018817|-0.00002525|0.00017683|-0.00019571|0.00000849|-0.00001439|0.00006494|0.00001217|0.00007874|0.00009290|-0.00005037|0.00006423|-0.00009748|0.00002934|0.00008989|0.00017915|-0.00001238|-0.00004250|-0.00004860|0.00003493|-0.00010392|0.00004311|-0.00001049|0.00009663|0.00000011|-0.00000070|-0.23791805|0.20327049|0.02290213|-0.00044818|-0.00010815|-0.00004330|0.00012841|0.00024136|-0.00000894|-0.00027752|-0.00157468|-0.00054223|0.00008277|0.00003319|-0.00002818|-0.00000291|-0.00000929|0.00000922|0.00001370|-0.00000785|0.00000526|0.00001289|-0.00000997|-0.00000073|-0.00002409|0.00000088|0.00000019|0.01867182|-0.01691478|-0.00102537|0.24121500|0.00133300|0.00130006|-0.00024894|-0.00463188|0.00112180|-0.00004469|-0.00257050|0.01305611|0.00255140|-0.00310671|0.00068934|0.00083249|0.00130228|-0.00042626|-0.00019253|-0.00176799|-0.00045565|-0.00002587|0.00136906|0.00012554|-0.00000110|-0.00013011|0.00028077|-0.00000298|0.00001578|-0.00006670|0.00000322|-0.00013695|-0.00021685|0.00009549|-0.00023758|0.00016764|-0.00009352|-0.00010226|-0.00038067|0.00001889|-0.00004079|0.00011331|0.00000321|0.00010704|-0.00004252|0.00002368|-0.00009684|-0.00000420|0.00000041|0.20619277|-0.37211604|-0.05570669|-0.00017248|-0.00000301|0.00006701|-0.00009054|0.00015515|0.00023316|-0.00008436|-0.00058768|-0.00018307|-0.00004311|-0.00002710|-0.00002201|-0.00000207|0.00001275|-0.00001464|-0.00001217|0.00000816|-0.00000480|-0.00001210|0.00001121|-0.00000103|0.00002236|0.00000118|-0.00000053|0.02179766|-0.01623331|0.00096522|-0.21890152|0.37351697|0.00183334|-0.00011876|0.00217290|-0.00146588|0.00075116|0.00424908|0.00875865|-0.00021788|-0.00595085|-0.00215650|-0.00029891|-0.00243115|0.00101064|0.00006782|-0.00091735|-0.00173104|-0.00052576|-0.00001359|0.00126991|0.00009997|-0.00002674|-0.00013141|0.00032849|-0.00006934|-0.00001710|-0.00007018|0.00004800|-0.00018920|-0.00026498|0.00009104|-0.00023507|0.00021298|-0.00009385|-0.00004273|-0.00030753|-0.00000449|-0.00000038|0.00007650|0.00004419|0.00011172|-0.00005550|0.00004969|-0.00009285|0.00000627|-0.00002299|0.01070531|-0.04519106|-0.00569048|0.00003791|0.00014478|-0.00046932|-0.00006622|0.00024409|-0.00057613|-0.00009771|-0.00041418|0.00068551|0.00000293|-0.00005924|0.00017406|0.00000293|0.00001316|0.00000145|-0.00001782|0.00001357|-0.00001375|-0.00001499|0.00001173|-0.00000151|0.00002188|-0.00000004|0.00001048|0.00868955|-0.00619467|-0.00432485|-0.02618588|0.05174820|0.01307996| 190.09804 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 67 68 69 70 71 72 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 47.0877 58.3612 78.5608 104.7630 177.1650 183.0477 222.7439 250.4833 276.8850 293.3062 379.6785 412.4914 448.1455 457.0604 470.2493 541.2650 576.5133 652.8122 673.2456 676.4715 694.9634 726.0728 750.9543 779.8092 831.1911 905.2816 916.7834 923.8900 935.3535 1037.6788 1083.9985 1090.5481 1093.7866 1100.3474 1139.0198 1158.8823 1165.4881 1223.1325 1235.6947 1258.2242 1310.8833 1318.2179 1332.1912 1350.4400 1378.7610 1394.7418 1435.8344 1471.4579 1473.6104 1563.6356 1596.1728 1625.9728 1645.4377 1674.4111 1680.8029 1750.7891 1768.3160 1787.3593 1834.1318 1862.3013 3191.7131 3224.7696 3364.0787 3365.7127 3387.4860 3388.9493 3510.6840 3841.9456 3877.4382 3885.0350 3960.0987 4110.5284 6.2373 3.1406 4.9348 4.1195 2.5048 1.3812 3.5281 1.5958 2.3146 5.6191 4.4010 5.0148 1.9532 3.8352 1.2544 4.2801 2.6836 1.3528 2.6557 5.0618 6.4567 1.1053 3.5943 3.3279 7.7773 5.1081 1.2678 1.3266 1.8205 6.3554 1.3884 2.3613 1.7324 2.8768 1.5408 1.6675 1.8608 4.2708 2.3993 1.3049 1.1912 1.7644 1.6754 4.2637 1.0677 1.7184 2.3173 2.7619 1.3824 2.0810 2.2708 1.8572 3.3929 1.1355 2.2682 5.6393 4.6108 4.6939 1.2282 4.4493 1.0563 1.1085 1.0900 1.0902 1.0957 1.0963 1.1034 1.0472 1.0822 1.0839 1.1055 1.0675 0.0081 0.0063 0.0179 0.0266 0.0463 0.0273 0.1031 0.0590 0.1045 0.2848 0.3738 0.5027 0.2311 0.4721 0.1634 0.7388 0.5255 0.3397 0.7092 1.3648 1.8373 0.3433 1.1942 1.1923 3.1658 2.4665 0.6278 0.6672 0.9384 4.0320 0.9612 1.6546 1.2212 2.0522 1.1778 1.3195 1.4893 3.7645 2.1585 1.2171 1.2060 1.8064 1.7518 4.5813 1.1959 1.9695 2.8148 3.5233 1.7686 2.9977 3.4087 2.8929 5.4124 1.8757 3.7754 10.1845 8.4947 8.8350 2.4343 9.0916 6.3399 6.7917 7.2682 7.2761 7.4082 7.4186 8.0121 9.1073 9.5858 9.6390 10.2150 10.6270 3.5452 5.7500 5.4900 11.2282 251.9625 154.4267 23.8758 98.0492 28.5562 4.3508 2.2526 6.8810 3.2745 9.9635 2.5253 8.0906 11.7839 5.7435 0.3798 0.4686 9.7469 209.1917 37.7659 0.2017 54.3438 0.5347 1.9908 26.4791 89.3883 12.2892 1.0060 4.2091 1.4349 0.4649 0.3614 3.5717 22.6722 83.8802 22.3310 9.8300 160.1660 27.9739 99.9645 5.9658 0.0170 29.1579 147.3620 159.8537 3.9653 6.0933 22.2333 14.8275 51.9436 30.4537 353.7423 20.7642 459.1598 429.7215 303.6350 97.6768 36.0771 40.1566 9.4528 6.0241 8.1437 4.1111 17.3573 207.3380 170.3946 94.6034 62.9637 147.9510 3.4461 6.3990 2.1137 1.0656 5.4821 4.0407 0.4255 2.3811 3.9784 2.9810 1.8989 1.5927 2.5115 0.9625 1.2837 0.7243 0.4534 8.6398 1.7681 2.4755 7.2975 1.2918 2.6098 0.1635 2.6929 37.5063 6.9573 2.5895 0.1496 47.6564 2.6193 3.2464 0.3517 4.7127 2.0472 0.4960 19.4278 14.1500 19.4491 1.7843 131.6584 59.9911 15.5637 1.8184 12.5254 15.9202 297.6983 6.0924 4.1598 2.4914 8.9513 21.0114 1.5957 22.0088 69.4447 2.2019 1467.8142 250.1944 16.9685 7.0880 148.4886 82.2081 29.3245 46.8174 39.3787 199.2041 87.8906 267.2165 16.4098 49.4076 72.8821 153.8698 0.6969 0.5472 0.7446 0.5333 0.4918 0.5795 0.6445 0.6976 0.5192 0.2862 0.6756 0.7437 0.4996 0.7481 0.5331 0.3055 0.5370 0.3438 0.5049 0.1317 0.7500 0.6340 0.6711 0.6725 0.7485 0.1217 0.5231 0.7427 0.5091 0.2214 0.4475 0.1152 0.7350 0.2767 0.6706 0.3593 0.2543 0.4674 0.3236 0.7169 0.2848 0.2864 0.7354 0.7332 0.7487 0.4868 0.3223 0.1181 0.7493 0.3466 0.4405 0.4792 0.7032 0.2983 0.3588 0.4808 0.3427 0.5146 0.5645 0.5408 0.0893 0.7496 0.6929 0.7361 0.6294 0.1575 0.2729 0.2079 0.5295 0.4555 0.7500 0.3114 0.8214 0.7074 0.8536 0.6956 0.6593 0.7338 0.7838 0.8219 0.6835 0.4450 0.8064 0.8530 0.6663 0.8559 0.6954 0.4681 0.6988 0.5116 0.6710 0.2328 0.8571 0.7760 0.8032 0.8042 0.8562 0.2170 0.6869 0.8523 0.6747 0.3625 0.6183 0.2066 0.8473 0.4334 0.8029 0.5287 0.4055 0.6371 0.4889 0.8351 0.4433 0.4452 0.8476 0.8460 0.8563 0.6548 0.4875 0.2112 0.8567 0.5148 0.6116 0.6479 0.8258 0.4595 0.5281 0.6494 0.5104 0.6795 0.7216 0.7019 0.1640 0.8569 0.8186 0.8480 0.7726 0.2722 0.4288 0.3443 0.6923 0.6259 0.8571 0.4749

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 25 26 6 6 6 6 6 6 6 7 1 6 6 7 1 6 8 7 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

626.81102 6442.69277 6977.56792 0.99999 -0.00424 0.00123 0.00424 0.99999 0.00250 -0.00124 -0.00250 1.00000 1 0.13818 0.01344 0.01241 2.87924 0.28012 0.25865 67.75 83.97 113.03 150.73 254.90 263.36 320.48 360.39 398.38 422.00 546.27 593.48 644.78 657.61 676.58 778.76 829.47 939.25 968.65 973.29 999.90 1044.66 1080.46 1121.97 1195.90 1302.50 1319.05 1329.27 1345.77 1492.99 1559.63 1569.06 1573.71 1583.15 1638.80 1667.37 1676.88 1759.81 1777.89 1810.30 1886.07 1896.62 1916.73 1942.98 1983.73 2006.72 2065.85 2117.10 2120.20 2249.72 2296.54 2339.41 2367.42 2409.10 2418.30 2519.00 2544.21 2571.61 2638.91 2679.44 4592.16 4639.72 4840.16 4842.51 4873.84 4875.94 5051.09 5527.70 5578.77 5589.70 5697.70 5914.13 0.230996 0.243211 0.244155 0.191716 -623.461101 -623.448886 -623.447942 -623.500381 1.758813D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE c1cc(ccc1c2[nH]c(c[nH+]2)CO)N C58824286 RHF 6-31G(d) (6D,10F) C1 190.098037 |X|Y|Z| 19.890940 59.203535 9.617183

22.456925 11 6 7 9 2

|36.858105| |13.908948|36.858105| |7.905936|13.544334|36.858105| |6.872326|7.880263|13.544408|36.858105| |7.928035|6.871787|7.905683|13.909733|36.858105| |13.614108|7.898549|6.788474|7.898783|13.612474|36.858105| |7.686243|5.096302|4.476129|5.097470|7.689581|13.140810|36.858105| |6.306004|4.355985|3.689653|3.920273|5.167318|7.664954|14.326013|53.358707| |6.625117|4.573851|3.715919|3.765123|4.692791|6.879167|9.266836|26.013715|0.500000| |4.373831|3.334830|2.965833|3.198912|4.081153|5.227270|8.519373|18.637912|0.248157|36.858105| |4.086588|3.201783|2.967659|3.336507|4.376661|5.234580|8.546942|11.900163|0.168568|14.284408|36.858105| |5.171040|3.921594|3.689948|4.355834|6.306030|7.671363|14.395222|12.224615|0.172007|8.715757|13.705348|53.358707| |4.682770|3.756977|3.706882|4.561089|6.601589|6.858729|9.270329|8.420066|0.132250|6.060533|8.956760|26.020409|0.500000| |3.460928|2.776564|2.472114|2.592564|3.124145|3.809670|5.200657|10.195001|0.186850|12.717932|7.405513|7.076356|0.115240|36.858105| |2.874670|2.383668|2.182137|2.318249|2.762513|3.204581|4.218333|7.126348|0.128347|8.257131|6.886681|6.301087|0.108274|13.710017|73.516695| |5.231124|7.952043|14.120495|7.952582|5.231210|4.584599|3.398823|3.996870|0.082854|2.453299|2.453911|3.994874|0.082595|2.110447|3.362424|53.358707| |17.705932|9.047722|5.645399|4.951293|5.625950|8.841893|7.035048|9.301545|0.219378|4.637897|4.080618|6.554373|0.117138|3.775827|5.414055|5.763960|0.500000| |8.981318|17.731016|8.856925|5.614258|4.952484|5.630792|4.142880|5.143084|0.113227|2.975911|2.811628|4.491306|0.087517|2.567260|3.927869|9.832122|0.218941|0.500000| |4.952836|5.614376|8.857285|17.731237|8.982105|5.630982|4.144001|4.490204|0.087687|2.809346|2.976669|5.141694|0.112925|2.322379|3.767630|9.834148|0.107514|0.123488|0.500000| |5.626288|4.951097|5.645124|9.046916|17.707483|8.842303|7.040683|6.548998|0.117316|4.074616|4.639794|9.299848|0.218718|3.105037|5.017154|5.764265|0.123346|0.107510|0.218926|0.500000| |3.357800|2.747417|2.602567|2.927632|3.701866|4.148983|5.889669|8.026079|0.126915|8.724773|17.866499|12.001412|0.208113|6.310092|12.613584|2.997407|0.092762|0.067994|0.074514|0.111723|0.500000| |3.339729|2.717931|2.426249|2.530502|3.010120|3.622373|4.722965|9.128601|0.184359|8.962203|5.853177|6.157473|0.102445|17.515654|16.445287|2.837346|0.100754|0.070200|0.063200|0.082880|0.140968|0.500000| |3.447789|2.775118|2.424793|2.484387|2.934719|3.620575|4.721955|9.125806|0.181111|8.968577|5.856761|6.158694|0.102974|17.517632|16.442038|2.834589|0.108321|0.072550|0.061566|0.079290|0.141144|0.300879|0.500000| |2.573952|2.173320|1.992111|2.093304|2.444471|2.801041|3.532594|5.868814|0.110934|6.029771|5.129602|5.128407|0.090686|9.825931|35.725341|2.379481|0.076139|0.056659|0.053508|0.068984|0.147465|0.226438|0.226320|0.500000| |4.803410|7.309571|9.314465|5.775045|4.281963|4.016210|3.084949|3.736568|0.078613|2.305575|2.275717|3.626677|0.074151|2.016034|3.207175|26.086962|0.113783|0.218175|0.146010|0.098441|0.056922|0.055393|0.055884|0.046621|0.500000| |4.282254|5.775614|9.314835|7.309081|4.803502|4.016360|3.085211|3.620200|0.074027|2.272793|2.308355|3.743396|0.078774|1.963414|3.170971|26.086437|0.098467|0.146048|0.218057|0.113750|0.058297|0.053850|0.053500|0.045880|0.312948|0.500000| 622.832437 -3114.843720 1116.350117 -84.221547 -1459.882712 836.190612 -623.692100 2.001380 4037FFFFFFFFFFF5 420644B6657FFFFD 419C38AA530288DB 40DF540000000001 B7A16C2614EA0800 41B517BDC0000000