Version2.5 2022-11-03T04:08:23Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 24-Oct-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CCN1N1N=C(C)N=C1C RHF 6-31G(d) (6D,7F) CC1CCN1N1N=C(C)N=C1C C1[X(C8H14N4)] 72 C1 208 CC1CCN1N1N=C(C)N=C1C CC1CCN1n1nc(nc1C)C CC1CCN1n2nc(C)nc2C InChIKey=YBETZQQHOSCFFB-UHFFFAOYSA-N InChI=1S/C8H14N4/c1-6-4-5-11(6)12-8(3)9-7(2)10-12/h6H,4-5H2,1-3H3 InChI=1/C8H14N4/c1-6-4-5-11(6)12-8(3)9-7(2)10-12/h6H,4-5H2,1-3H3 CC1CCN1N1N=C(C)N=C1C C01[X(C8H14N4)] 72 C1 208 CC1CCN1N1N=C(C)N=C1C C[C@@H]1N[N@@]([C@@H](N1)C)[N@]1CC[C@@H]1C C[C@H]1N[C@@H](C)N(N1)N2CC[C@@H]2C InChIKey=IRNUPQFLCDCNHN-BIIVOSGPSA-N InChI=1S/C8H18N4/c1-6-4-5-11(6)12-8(3)9-7(2)10-12/h6-10H,4-5H2,1-3H3/t6-,7-,8+/m0/s1 InChI=1/C8H18N4/c1-6-4-5-11(6)12-8(3)9-7(2)10-12/h6-10H,4-5H2,1-3H3/t6-,7-,8+/m0/s1 5.283322756687D+02 -2.712765176711D+03 739.1666219209 -528.8365651 1-A 2213.9591 45 163 208 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.65765 -15.59946 -15.57238 -15.53234 -11.30391 -11.27625 -11.26382 -11.25760 -11.23184 -11.23090 -11.21815 -11.21510 -1.43479 -1.29353 -1.17381 -1.13504 -1.01970 -0.99859 -0.99097 -0.93507 -0.87745 -0.81015 -0.80044 -0.75190 -0.71962 -0.67179 -0.64662 -0.61792 -0.60158 -0.58725 -0.57717 -0.57338 -0.56044 -0.55491 -0.53360 -0.52661 -0.52340 -0.51597 -0.50616 -0.48037 -0.45975 -0.42445 -0.39315 -0.38474 -0.34701 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.17962 0.23216 0.23817 0.24931 0.25886 0.27047 0.27499 0.28794 0.30657 0.31239 0.32077 0.32664 0.32887 0.33641 0.34549 0.35944 0.36115 0.37568 0.39937 0.41818 0.42017 0.43724 0.45787 0.47870 0.49602 0.50429 0.52656 0.58449 0.68869 0.70597 0.71258 0.73286 0.73503 0.76422 0.76891 0.77516 0.78473 0.80568 0.81002 0.82014 0.82673 0.83819 0.85114 0.87466 0.88539 0.91602 0.94737 0.96987 0.97081 0.99486 0.99943 1.00706 1.02499 1.04197 1.05556 1.07598 1.08586 1.10331 1.11674 1.13630 1.14014 1.15162 1.15721 1.16379 1.17413 1.17674 1.17980 1.19384 1.20449 1.20802 1.21960 1.23049 1.24386 1.25001 1.26168 1.27003 1.28250 1.38640 1.43963 1.46513 1.48167 1.51977 1.52974 1.55981 1.59678 1.62851 1.64889 1.70191 1.71774 1.74331 1.75463 1.77014 1.79293 1.85829 1.91881 1.92864 1.96726 2.01748 2.03321 2.05556 2.08987 2.12097 2.12997 2.17617 2.20058 2.20552 2.22602 2.26078 2.27223 2.28214 2.31652 2.33511 2.34980 2.39864 2.41889 2.44274 2.45237 2.48070 2.51032 2.51434 2.52778 2.54320 2.55424 2.60202 2.62612 2.63548 2.67067 2.68496 2.71747 2.74627 2.77107 2.81625 2.81963 2.83596 2.87718 2.88477 2.91464 2.92600 2.94430 2.99901 3.01251 3.06319 3.08045 3.09781 3.21520 3.24759 3.30527 3.35013 3.51027 3.56624 3.67168 4.27586 4.49284 4.50849 4.57247 4.60002 4.65079 4.68704 4.73246 4.84855 4.88094 4.99561 5.13791 14.33022 -2.7495 0.0056 -0.2888 2.7647 |XX|YY|ZZ|XY|XZ|YZ| -72.8718 -70.7375 -70.7377 -1.9228 0.3946 -0.4736 |XX|YY|ZZ|XY|XZ|YZ| -1.4228 0.7115 0.7113 -1.9228 0.3946 -0.4736 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -16.3299 9.8829 -3.7865 -0.9404 -22.5065 0.7808 -2.6271 -0.1645 -2.1280 -2.0643 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -1922.9200 -678.4593 -373.7424 -54.4674 6.5707 12.5685 -3.7497 7.5436 -3.3627 -434.3280 -377.4326 -180.6232 -5.9804 -0.2300 0.2624 0 |0.63456167|-0.01812302|0.61145928|0.02177394|0.04133699|0.62095697|-0.12234658|-0.04387701|0.02726302|0.53652530|-0.03877838|-0.18500944|0.05766825|0.09528048|0.61535820|0.02535061|0.06682378|-0.13908800|0.03836632|0.00434004|0.67565890|0.01541227|-0.00620719|0.00751704|-0.11635449|0.01566692|-0.04819213|0.67866409|0.01681322|-0.00926027|0.01325672|0.02047686|-0.11612942|0.02402166|-0.02462801|0.70398618|-0.00974383|0.00657457|-0.01076802|-0.07240280|0.04031532|-0.13163314|0.03390670|0.07023332|0.43762262|-0.00381523|0.00206004|0.00178317|0.00917406|-0.00115002|0.01042760|-0.16001254|-0.00891886|0.07470182|0.52861540|0.00157244|-0.00092133|0.00007494|-0.00015009|0.00064892|0.01186036|0.00057629|-0.08973157|-0.02761504|0.11877411|0.59989559|-0.00143130|-0.00107793|-0.00570702|0.02627113|0.03953978|-0.09019365|0.05246384|-0.01296785|-0.12020215|-0.00913657|0.02889472|0.72037595|-0.00739214|0.00502242|0.01192077|-0.11759644|0.04168026|0.05271196|-0.07562282|0.06303166|0.00461171|-0.09576762|0.03296328|-0.02099601|0.67349523|-0.01692399|0.01503372|0.01613659|-0.00382233|-0.08730204|-0.02161338|0.03800286|-0.01838177|0.00320985|0.00323221|-0.15328362|0.04975354|-0.10792018|0.37019443|0.01788828|-0.00988292|-0.01932121|0.04363651|-0.06962442|-0.17992322|-0.00146001|0.00714124|-0.00516575|-0.02910371|0.11115289|-0.14519530|0.00133572|-0.06283821|0.50482220|-0.00113219|0.00149627|0.00083230|-0.03752321|-0.00638662|-0.01024203|-0.00569585|0.00799820|0.00187167|-0.02908923|-0.00253382|-0.00811923|-0.33387142|0.05713968|-0.02724218|0.98891697|-0.00157931|0.00014359|-0.00027221|0.02279394|-0.00675596|0.00525172|0.01144851|-0.00982073|-0.00046419|0.03649077|0.00179413|-0.00325541|-0.02397209|-0.11632440|-0.01078355|-0.12251689|0.74613318|0.00030710|-0.00110724|-0.00086492|0.02158502|0.00626345|0.02075066|0.00240025|-0.00093124|-0.00118973|-0.02288590|-0.01503353|0.00450152|-0.04634292|0.00283594|-0.09883260|0.10681987|0.13525748|0.20718530|-0.00037842|-0.00048007|-0.00084759|0.00184671|0.00045984|0.00159335|0.00153422|-0.00170214|-0.00015199|0.00311151|0.00105744|-0.00020457|-0.03499669|-0.04034551|-0.01430076|-0.13936880|-0.10118596|-0.03920134|0.72157222|0.00040547|-0.00065944|-0.00007035|-0.00167265|0.00098128|0.00263346|0.00059349|0.00008601|0.00008489|0.00051386|0.00274110|-0.00124438|-0.00287793|0.01585215|0.00624062|-0.01113399|-0.24752167|-0.04897735|-0.12576516|0.55753369|0.00030446|-0.00005780|-0.00021715|0.00248256|0.00224315|0.00083182|0.00044121|-0.00022552|-0.00003730|-0.00177810|-0.00066141|-0.00235278|-0.00468117|-0.00003004|-0.01073826|-0.01492609|-0.06271056|-0.08780900|0.06559610|0.09501654|0.15342550|-0.00028275|0.00068259|0.00068352|-0.00010521|-0.00333398|-0.00304409|-0.00000197|0.00117832|0.00028666|-0.00073657|-0.00398980|0.00072628|0.00119408|0.00050162|-0.00010449|-0.14203323|-0.03430384|-0.03358527|-0.46642111|0.11506791|-0.03012823|0.97751854|0.00017352|-0.00047182|-0.00048560|0.00169214|0.00239337|0.00204137|0.00066775|-0.00118002|-0.00015488|0.00216236|0.00243299|-0.00005860|-0.00963262|-0.01582823|-0.00618780|0.00939966|-0.02522491|-0.00953709|0.14746442|-0.18405573|0.00166168|0.04133342|0.72345219|0.00011509|-0.00005961|0.00014616|0.00032775|-0.00032681|0.00007552|0.00018532|-0.00011632|-0.00002135|0.00054243|0.00030376|0.00028658|-0.00277478|-0.00474194|0.00065353|-0.02257844|-0.01550572|0.00492951|-0.02152260|-0.00387895|-0.10209385|0.13019626|0.13237825|0.30236176|-0.00000264|0.00003028|-0.00001821|0.00018159|0.00010871|0.00000696|0.00003977|-0.00001526|0.00000757|0.00001508|-0.00017042|0.00004515|-0.00041903|-0.00133942|-0.00087014|-0.00422288|0.00124583|-0.00204261|-0.02510041|-0.01987250|-0.00887053|-0.21201956|-0.07222354|-0.03933872|0.61429136|0.00003586|-0.00007014|-0.00005685|-0.00026066|0.00028874|0.00047539|-0.00001110|0.00001353|0.00000361|-0.00036470|0.00002170|-0.00039081|0.00116279|0.00163664|-0.00015874|0.00551867|0.00464560|-0.00055056|0.00827213|0.01207522|0.00525874|-0.07519473|-0.15865563|-0.03098950|-0.03819891|0.65219022|-0.00004463|0.00003828|0.00011229|-0.00053388|-0.00074525|-0.00034895|0.00000956|0.00001124|-0.00001661|0.00044990|0.00088024|0.00008443|-0.00025724|-0.00048508|0.00264692|-0.00084888|-0.00132842|0.00975199|-0.00139814|0.00061923|-0.00286415|-0.04015065|-0.03046388|-0.10219501|-0.01185286|0.00091744|0.62337501|-0.00050275|0.00085127|0.00045529|-0.00028690|-0.00230173|-0.00494876|-0.00136284|0.00165695|0.00017579|-0.00211622|-0.00370896|0.00295843|0.00317888|0.01324608|0.00210452|-0.12195883|0.07655640|-0.00288403|-0.00695153|0.00931339|-0.00555998|-0.14930286|0.03033514|0.00055148|0.01063379|-0.03378020|-0.00734558|0.70587860|-0.00010399|0.00047075|0.00072696|-0.00026301|-0.00349160|-0.00155729|0.00026056|0.00075647|0.00006892|-0.00102559|-0.00314216|0.00009211|0.00626393|0.00334436|-0.00182481|-0.03337589|0.00615094|-0.00901667|0.11997654|-0.06293530|-0.00821010|0.01809251|-0.29368023|-0.04718840|0.00142117|-0.01887073|-0.00505326|-0.00417160|0.54610661|-0.00033084|0.00045789|-0.00004353|-0.00069648|-0.00031475|-0.00238881|-0.00023891|0.00033611|0.00048402|0.00045151|-0.00187452|-0.00069711|-0.00010306|-0.00039105|0.01305336|-0.03240810|0.00792383|0.02073544|0.02377186|-0.02595371|0.03827227|-0.00268877|-0.04514421|-0.11588678|0.00189728|-0.01081998|-0.00125610|0.09382719|0.11090379|0.16748527|0.00036766|-0.00092599|-0.00086815|-0.00102331|0.00532558|0.00160525|-0.00078237|-0.00020633|0.00000876|0.00052825|0.00450654|0.00042238|-0.02951640|0.01659709|0.00237509|-0.19201391|0.10993522|0.00868125|-0.04689657|0.03733358|0.00014842|0.02191607|-0.13730230|-0.03447965|-0.00031007|0.00579267|0.00058692|-0.42959323|-0.06709236|-0.07132250|0.80447727|-0.00037466|0.00129017|0.00045237|-0.00279893|-0.00078853|-0.00554485|-0.00186904|0.00212562|0.00053788|-0.00301479|-0.00292574|0.00237677|0.00405964|0.01659625|0.00933047|0.11629148|-0.32600562|-0.04652566|-0.00697999|-0.09331158|-0.02993889|-0.05198906|-0.04057528|-0.02220565|0.00501835|-0.00840920|-0.00271254|-0.08170249|-0.17253340|-0.03249380|0.08150932|0.89654878|0.00025276|-0.00016303|0.00052992|0.00189272|-0.00125187|0.00033603|-0.00055140|0.00077371|-0.00057941|-0.00389939|0.00113859|0.00212122|-0.00136725|0.01123613|-0.01228349|0.01174494|-0.04870265|-0.08671666|-0.01166566|-0.02227514|0.00715051|-0.01222271|-0.03579187|0.00015137|0.00044696|-0.00263960|0.00451225|-0.07547877|-0.03038227|-0.12055980|0.11412972|0.18725601|0.30729625|-0.00000366|0.00004690|-0.00009957|0.00016221|0.00020504|-0.00021849|-0.00010486|0.00004127|0.00001977|0.00010745|0.00003143|0.00034923|0.00080854|0.00098567|0.00083485|0.01813854|0.02701597|0.00947503|-0.00595298|0.00203611|-0.00140121|-0.00523446|-0.00123351|-0.00290667|0.00103374|-0.00145310|-0.00025223|-0.00575813|-0.03369380|-0.01014401|-0.12093134|-0.04284060|-0.01645779|0.66659743|0.00009807|0.00016293|-0.00008043|0.00019954|0.00020191|-0.00032338|-0.00012324|0.00004775|0.00002974|0.00008339|0.00003834|0.00037167|-0.00159759|-0.00109281|0.00013437|-0.00739388|-0.02523329|-0.00883001|0.00270187|0.00158067|-0.00064878|0.00135426|0.00161625|-0.00232055|-0.00039106|0.00038025|-0.00003564|-0.00493189|-0.00234370|-0.00187832|-0.04533301|-0.24515204|-0.04868803|-0.03052404|0.59850081|-0.00000175|-0.00013804|0.00002304|-0.00003487|-0.00002298|0.00012034|-0.00005727|0.00002721|-0.00002154|0.00005461|0.00005357|0.00042618|0.00020641|0.00043831|-0.00252126|0.00049108|-0.00332395|0.00248663|-0.00105918|-0.00064615|0.00525444|-0.00231906|-0.00262925|0.00985709|0.00001957|-0.00021287|0.00022362|-0.00247504|-0.00665199|-0.00037963|-0.01737310|-0.04842425|-0.10504552|-0.00191423|-0.01266022|0.62341569|-0.17981123|0.07203270|0.11973579|-0.00900116|0.00907790|0.00634228|0.00041895|-0.00025208|0.00022223|-0.00059801|0.00007130|0.00030276|0.00072877|-0.00264950|0.00142433|0.00001399|0.00015127|0.00016946|0.00004972|0.00016054|0.00000511|0.00000444|0.00018019|0.00003784|0.00000561|0.00003454|0.00000822|-0.00031952|-0.00012996|-0.00005750|0.00043244|-0.00031953|-0.00016597|0.00004062|0.00000551|-0.00002276|0.19035121|0.07352798|-0.10600560|-0.07366646|-0.01917258|0.01570750|0.01679728|0.00107046|0.00083759|-0.00060237|-0.00090953|0.00062198|0.00042703|-0.00155501|-0.00370855|0.00414048|-0.00066312|0.00002748|0.00028766|0.00017013|0.00028482|0.00009575|-0.00024877|0.00017043|0.00003317|-0.00001559|0.00002465|-0.00001419|-0.00026331|-0.00008184|-0.00015542|0.00018276|-0.00060273|0.00003431|-0.00007010|-0.00013886|0.00012540|-0.08133420|0.10853298|0.11958874|-0.07217426|-0.17639836|0.01293197|-0.01367644|-0.01255260|-0.00085451|-0.00027165|0.00049161|0.00102934|-0.00053338|-0.00005604|0.00147740|0.00396946|-0.00232245|0.00058862|0.00050430|-0.00035603|0.00009213|-0.00028571|-0.00015266|0.00015841|-0.00017149|-0.00002935|0.00000751|-0.00004743|0.00001528|0.00041114|0.00016407|0.00017268|-0.00040334|0.00047074|-0.00007540|0.00000700|0.00002054|-0.00001460|-0.13422102|0.07997323|0.18765103|-0.21057548|0.09081936|-0.10980623|0.01423319|-0.00831513|0.00981641|-0.00118074|-0.00235086|0.00166476|0.00053565|-0.00003350|0.00018106|0.00064612|0.00109071|-0.00113782|0.00024792|0.00008692|-0.00012560|-0.00003548|-0.00026291|-0.00003098|0.00000455|-0.00006265|-0.00001791|0.00000484|-0.00001625|-0.00001113|0.00014924|-0.00003170|0.00008209|-0.00022760|0.00038274|0.00003779|0.00004486|0.00009524|-0.00007307|-0.01743084|0.00988601|-0.01340091|0.22470124|0.08921588|-0.11458387|0.06528108|0.02480988|-0.01235030|0.01409865|-0.00442604|-0.00213603|0.00096952|0.00088004|-0.00029617|0.00095360|-0.00058938|0.00131252|-0.00037695|-0.00020650|0.00036650|-0.00009887|-0.00009760|-0.00007837|-0.00013780|-0.00014080|0.00007196|0.00007162|-0.00000008|-0.00000134|-0.00000962|-0.00015913|-0.00008147|-0.00011169|-0.00008126|0.00000378|0.00019976|0.00003120|0.00002603|-0.00001672|0.01032354|-0.00677967|0.00793516|-0.09959730|0.11921051|-0.10922899|0.06542719|-0.13728131|-0.01923674|0.00952132|-0.01235848|0.00267691|0.00310609|-0.00025270|-0.00090637|0.00023709|-0.00059064|0.00003237|-0.00161291|0.00070805|0.00021819|0.00025333|0.00040688|0.00020733|-0.00012069|-0.00003542|0.00010810|0.00013238|-0.00003782|0.00002222|0.00000292|0.00001370|-0.00005758|-0.00017495|0.00003524|0.00052317|0.00015736|-0.00022928|0.00011330|0.00013058|-0.00017705|0.01830582|-0.01120970|0.01605069|0.12053478|-0.07492575|0.14358556|-0.12188347|-0.09187797|-0.07348183|-0.00752040|-0.01080527|-0.00887777|0.00048049|0.00118445|0.00003463|0.00031030|-0.00004386|-0.00004035|0.00051640|0.00101855|-0.00092505|-0.00043699|0.00001031|0.00004925|0.00003571|0.00023553|0.00013749|0.00011839|-0.00001377|0.00000612|-0.00000825|0.00000366|0.00001213|0.00005019|0.00021912|0.00006415|-0.00009635|-0.00039471|-0.00014507|-0.00007561|-0.00016539|0.00013814|0.01479464|0.01821311|0.01342448|-0.01204343|-0.02002738|-0.01448803|0.12529638|-0.09208428|-0.19636811|-0.10782280|-0.01295556|-0.02122058|-0.01784322|-0.00057186|0.00059456|-0.00143001|0.00014207|0.00031517|-0.00030301|0.00129099|0.00247593|0.00023693|0.00001982|0.00002806|-0.00009708|-0.00014057|0.00010999|0.00006701|0.00016874|-0.00000884|0.00006506|-0.00000064|-0.00000383|0.00002739|-0.00004654|0.00017126|-0.00004689|-0.00007815|-0.00013808|0.00003201|-0.00001731|-0.00005528|0.00000727|-0.00635184|-0.00964136|-0.00696874|0.00730087|0.01457861|0.00977203|0.10396557|0.21169458|-0.07539801|-0.11169375|-0.14677740|0.01228025|0.01836499|0.01315798|0.00041140|-0.00025208|0.00141513|0.00001635|0.00030964|0.00035651|-0.00095546|-0.00020671|0.00203503|-0.00010073|-0.00018582|0.00010493|0.00014771|0.00012109|0.00000135|-0.00008215|0.00002886|-0.00005053|-0.00000898|0.00001340|0.00000050|-0.00007220|-0.00005923|0.00001026|0.00015117|-0.00022599|-0.00009019|-0.00003005|-0.00007679|0.00007615|-0.01218159|-0.01511388|-0.01250618|-0.00753351|-0.01341097|-0.01036115|0.08159041|0.11896406|0.15502336|-0.00438055|-0.00944203|-0.00801411|-0.12904017|-0.09956976|-0.07660570|-0.01184820|-0.01801506|-0.01326350|-0.00193561|0.00209334|-0.00155345|0.00918306|0.02242963|0.02548035|0.00465516|-0.00019269|-0.00077128|-0.00132908|0.00001252|0.00042264|-0.00009992|0.00006364|-0.00006442|-0.00003845|-0.00004719|0.00014260|-0.00002716|-0.00016532|-0.00006404|0.00004783|0.00014366|-0.00024805|-0.00002946|-0.00005437|0.00002754|-0.00002325|0.00047320|-0.00018178|0.00079329|0.00014065|0.00057296|0.00003149|-0.00202993|0.00210627|0.13363724|-0.01409830|-0.01746425|-0.01458048|-0.09566265|-0.20040899|-0.10062497|0.00912664|0.01444674|0.01044297|0.00124915|-0.00147245|0.00013044|-0.00026504|-0.01173158|-0.01628381|-0.00280393|0.00050784|0.00024545|-0.00058098|0.00045447|0.00106607|0.00098444|-0.00019346|0.00024978|0.00002485|-0.00001244|0.00004377|0.00029527|0.00081138|0.00012838|-0.00053680|0.00001757|-0.00017244|-0.00000438|-0.00003499|-0.00001038|-0.00027414|0.00099526|0.00039764|0.00104082|0.00064140|-0.00045797|-0.00210640|-0.00303511|0.00389882|0.10283259|0.21458761|0.01187341|0.01786954|0.01509432|-0.06913269|-0.10104793|-0.14310961|-0.00979753|-0.01308754|-0.00945596|0.00042342|-0.00165914|0.00174197|-0.00673846|-0.02319863|-0.02421452|-0.00234350|0.00113140|0.00177710|-0.00060676|-0.00027985|0.00071527|0.00102734|-0.00010859|0.00027118|0.00006664|-0.00004650|-0.00003732|0.00043869|0.00091133|0.00022679|-0.00078077|0.00050562|-0.00004253|0.00002955|0.00003035|-0.00006348|-0.00053494|-0.00126729|0.00083184|-0.00071204|-0.00094627|0.00085829|0.00235351|0.00453439|-0.00244218|0.07475988|0.11350254|0.15970294|-0.00117837|-0.00002867|-0.00026107|-0.00485812|0.01168647|0.00588950|-0.08900827|0.08484259|0.01751081|-0.00338463|0.02227939|0.00037583|-0.00673626|0.00133613|-0.00066841|-0.00134028|0.00309193|0.00025630|0.00043431|0.00014769|0.00010780|-0.00019042|0.00037329|0.00007314|-0.00000199|0.00005093|0.00001486|-0.00072499|-0.00018222|-0.00012891|0.00015795|-0.00094531|-0.00027480|-0.00001605|-0.00004266|-0.00000797|0.00016440|0.00002658|-0.00001566|0.00018803|0.00030972|-0.00007942|0.00011456|0.00025125|0.00000236|0.00104134|-0.00029817|-0.00027861|0.09286943|0.00159432|-0.00046631|0.00048923|-0.00097749|-0.00825646|-0.00550173|0.08779958|-0.32073950|-0.05162795|-0.00132573|0.00415924|0.00117933|0.00112456|0.00063079|0.00110172|-0.00006306|-0.00006137|-0.00057193|0.00010487|-0.00015695|-0.00003287|0.00001319|-0.00011661|-0.00001905|0.00000241|-0.00004048|-0.00000505|0.00029085|0.00007655|0.00011995|-0.00023262|0.00035445|-0.00002806|-0.00000224|-0.00000408|0.00000551|-0.00016894|-0.00002928|0.00025334|-0.00017632|-0.00024808|0.00055364|0.00007474|0.00032302|-0.00007843|-0.00005733|0.00164489|0.00007968|-0.09555049|0.33944144|-0.00253002|0.00066491|-0.00103561|-0.00168724|0.02668649|0.01120705|0.01800328|-0.05194670|-0.07313585|-0.00082009|-0.02395971|-0.00296297|-0.00066831|0.00099938|-0.00208825|-0.00062176|0.00001965|0.00190828|0.00009658|-0.00004656|0.00004359|-0.00002898|0.00002948|-0.00002375|0.00000279|0.00000076|-0.00001706|0.00000313|0.00005552|-0.00019810|-0.00013542|-0.00014053|0.00026902|0.00000112|0.00000159|-0.00003073|0.00022326|0.00000182|-0.00021041|0.00032620|0.00049644|-0.00088058|-0.00006983|-0.00006973|0.00003025|0.00155987|-0.00129933|0.00182243|-0.01826087|0.05744505|0.06574589|0.00102488|-0.00118459|0.00064856|-0.01052234|-0.01033954|-0.00282821|-0.22990331|-0.12715257|-0.06161463|-0.01630696|-0.01591799|-0.00893712|0.00006269|0.00056986|0.00022494|-0.00059067|0.00107904|0.00001626|0.00010322|0.00036822|0.00009156|0.00018122|0.00011390|0.00005630|0.00000666|0.00002660|0.00000218|-0.00030676|0.00014917|0.00000898|0.00005597|-0.00051335|-0.00013887|-0.00001832|-0.00005826|-0.00001925|0.00013472|0.00027236|-0.00023725|0.00016549|0.00017446|0.00034500|0.00041765|0.00095627|-0.00026014|-0.00144549|0.00168422|-0.00060812|0.01287127|0.00658108|0.00362486|0.24535272|-0.00013161|0.00160402|0.00018045|0.01174984|0.01046197|0.00292442|-0.12982534|-0.16353085|-0.04888002|0.00135493|0.00011150|0.00134176|0.00045795|-0.00044688|0.00019391|-0.00021683|-0.00034394|-0.00034377|-0.00002767|0.00001818|-0.00002338|-0.00001042|0.00000530|-0.00001717|0.00000212|-0.00000372|-0.00000918|-0.00003659|-0.00002624|0.00002942|0.00010776|-0.00003182|-0.00003807|0.00000260|0.00001138|0.00000033|-0.00011620|-0.00003048|-0.00001554|0.00009159|0.00021110|-0.00017694|0.00010554|0.00003720|-0.00019019|0.00215648|-0.00059004|0.00153163|-0.02722806|-0.01778721|-0.00943297|0.14126627|0.16843796|0.00119752|-0.00187045|0.00195565|-0.02240486|-0.02197695|-0.00926492|-0.06239233|-0.04858195|-0.07960478|0.02142016|0.02052416|0.00933043|0.00037582|0.00018395|-0.00078289|-0.00027356|-0.00010162|0.00066591|-0.00001905|0.00002374|0.00015823|0.00000816|0.00000090|0.00007784|-0.00000452|-0.00000739|0.00003368|-0.00003416|0.00006053|-0.00015956|-0.00000323|-0.00012806|0.00014889|-0.00000880|-0.00001307|0.00001592|0.00010335|-0.00000279|-0.00030503|0.00018995|-0.00012308|0.00052526|0.00040277|0.00101477|0.00004031|-0.00406350|0.00377665|-0.00301469|-0.00496247|-0.00362178|-0.00100151|0.06756949|0.05200327|0.08234380|0.00076213|-0.00039011|0.00010165|-0.00265504|0.00135163|0.00095994|-0.01617900|-0.02586488|-0.00180977|-0.15553430|-0.14048416|0.00301340|0.01139206|0.02100279|-0.00585630|0.00371738|-0.00026207|0.00159418|-0.00096765|0.00011719|-0.00076954|0.00007169|0.00004865|0.00006834|0.00002172|0.00000680|-0.00013940|0.00006583|-0.00000065|0.00002945|-0.00022308|0.00015886|0.00028700|-0.00001597|-0.00003588|-0.00002423|0.00005835|0.00009251|-0.00020193|0.00003626|-0.00015614|0.00021853|-0.00002411|0.00016669|-0.00004441|0.00034990|-0.00030651|0.00034310|0.00169306|0.00080522|-0.00168607|-0.00322006|0.00023343|0.00515411|0.16066932|-0.00058282|0.00061699|0.00051138|0.00219346|-0.00193366|-0.00159338|0.00570010|0.01053056|0.00020246|-0.13407136|-0.25500367|0.00007015|-0.01069957|-0.03062534|0.01068513|-0.00347881|0.00192933|-0.00182377|-0.00013004|0.00081964|-0.00105448|0.00133765|-0.00012299|0.00001965|0.00005519|-0.00002515|-0.00000136|0.00041069|0.00098679|0.00046186|-0.00079825|0.00015846|0.00004106|-0.00000010|-0.00002204|0.00003114|-0.00016544|-0.00011326|0.00027336|0.00003619|0.00004775|-0.00014394|0.00013657|0.00006389|-0.00013883|-0.00029354|0.00040101|0.00057244|-0.00074582|0.00105034|0.00098701|0.00200158|0.00078255|-0.00170272|0.14712242|0.27826188|0.00017756|-0.00025871|-0.00057846|-0.00096514|0.00052660|0.00204896|0.00923332|0.01445921|0.00091280|-0.00307891|-0.00330369|-0.06842283|0.01361800|0.02569723|-0.00433047|0.00159439|-0.00136953|0.00190587|-0.00000110|0.00022881|0.00025303|-0.00049050|0.00001800|-0.00000040|-0.00002096|0.00005472|-0.00009030|-0.00015574|-0.00045412|-0.00017104|0.00028716|-0.00031091|0.00004977|-0.00002257|-0.00002213|-0.00006059|0.00011985|0.00002951|-0.00009245|-0.00008300|0.00000651|0.00006335|-0.00012957|-0.00020240|-0.00003048|-0.00019210|-0.00015875|-0.00051851|-0.00025270|-0.00020467|0.00199726|0.00176503|0.00058750|-0.00247660|-0.00134256|-0.00649077|0.06605531|0.00151514|-0.00059942|0.00037966|-0.00364919|0.00035915|0.00223378|0.01145615|0.01183990|0.02396413|-0.07331341|-0.01669584|-0.03691039|0.00071889|-0.00461537|-0.01377526|-0.00134450|-0.00081243|-0.00124963|-0.00038348|0.00055621|-0.00012967|0.00004791|0.00017060|-0.00006104|-0.00001249|0.00002574|0.00001504|-0.00046021|0.00002350|0.00012383|0.00032437|-0.00036625|-0.00030995|-0.00000228|0.00001397|-0.00008987|0.00011013|0.00029065|-0.00020906|-0.00021551|-0.00040894|0.00027336|-0.00002786|-0.00000552|-0.00005619|0.00049307|-0.00033224|0.00015157|-0.00203233|0.00012611|0.00267173|0.00198291|0.00006911|-0.00225821|-0.00000401|-0.00808961|-0.02001375|0.06481339|-0.00074749|0.00070152|0.00068292|0.00213588|-0.00183333|0.00339672|-0.00347407|-0.00245782|-0.00190730|-0.01652608|-0.10563509|-0.10584261|0.00285546|0.01112129|0.02775841|0.00086168|-0.00023214|0.00133827|-0.00061662|-0.00032432|-0.00017065|0.00078154|-0.00037844|-0.00004999|0.00004468|-0.00000708|-0.00012200|0.00049450|0.00057911|0.00035403|-0.00072363|0.00074264|-0.00007118|-0.00006027|-0.00001488|0.00010224|-0.00016393|-0.00028273|0.00019000|0.00011062|0.00013044|-0.00011336|0.00000769|0.00000684|-0.00009737|-0.00037707|0.00025923|0.00082449|0.00064592|0.00017434|-0.00050120|-0.00013387|0.00111247|0.00052274|-0.00352346|-0.00803171|-0.02873450|0.01832747|0.10442342|-0.00026573|-0.00079235|-0.00067953|-0.00021791|0.00330787|-0.00328258|-0.00379774|-0.00495997|-0.00886223|-0.03969186|-0.10029510|-0.30259142|-0.00112373|0.00047224|-0.01662019|-0.00130969|-0.00014267|-0.00140349|0.00026909|0.00084823|0.00002171|-0.00041731|0.00046149|-0.00000320|-0.00003175|0.00004683|0.00008623|-0.00089286|-0.00031334|-0.00016829|0.00077928|-0.00112204|-0.00036322|-0.00004849|-0.00004676|-0.00020614|0.00018445|0.00017098|-0.00015510|0.00002062|0.00019420|-0.00010474|0.00005095|0.00009095|0.00007476|0.00003780|-0.00034692|-0.00026710|0.00098465|0.00045184|-0.00147899|0.00028132|0.00033267|0.00133263|0.00010504|-0.00093940|0.00345846|0.04515521|0.10247243|0.33104825|-0.00000761|0.00001391|-0.00002164|0.00026334|0.00014273|-0.00007447|-0.00002040|0.00000953|0.00000833|0.00003243|-0.00025889|0.00017677|-0.00020512|-0.00026015|-0.00052447|-0.00069255|-0.00174314|-0.00227268|-0.00154009|-0.00263692|0.00047947|-0.02262795|0.00232328|0.02295031|-0.18985357|-0.00317256|0.14491085|0.00265906|0.00124042|-0.00027155|-0.00212935|0.00091289|-0.00089001|0.00010284|-0.00001550|0.00003808|-0.00001979|-0.00000230|0.00001891|0.00001131|0.00000828|-0.00001337|-0.00000856|-0.00001736|-0.00000596|-0.00002241|-0.00001956|0.00000982|-0.00002316|0.00002032|0.00000403|-0.00001841|-0.00000193|-0.00001681|0.00001871|0.00002132|0.00002638|-0.00003547|0.00001668|-0.00006865|0.20654261|-0.00000063|0.00002118|0.00000225|0.00014440|0.00002645|-0.00008351|-0.00000554|0.00000914|-0.00000087|-0.00000488|-0.00012578|0.00007817|0.00010426|-0.00007781|-0.00045876|-0.00159453|-0.00199420|-0.00097186|0.00054802|-0.00006270|0.00018917|-0.01502831|0.00132295|0.01777316|-0.00180972|-0.05995315|0.00030894|0.00136587|0.00037912|-0.00082929|-0.00084710|0.00102871|-0.00017899|0.00013876|-0.00000441|-0.00005142|-0.00001512|-0.00000742|0.00001338|0.00000862|-0.00000047|-0.00000399|-0.00000491|-0.00000561|-0.00000448|-0.00001215|-0.00000248|0.00001940|-0.00001877|0.00001225|0.00000362|-0.00001461|-0.00000131|-0.00000117|0.00001925|-0.00000233|0.00000010|-0.00001981|0.00002076|-0.00003582|0.00432508|0.05521333|-0.00000583|0.00001035|-0.00000647|0.00005077|0.00002160|-0.00001636|-0.00000342|0.00001318|0.00000261|-0.00005273|-0.00010405|0.00000842|0.00002082|0.00001660|-0.00034025|-0.00088437|-0.00019489|-0.00100981|-0.00086011|-0.00051255|0.00024057|-0.01054632|0.00015738|0.01215906|0.14595707|0.00090715|-0.21356724|0.00039132|0.00017517|0.00023355|0.00017009|0.00046801|0.00010443|0.00007796|-0.00002884|-0.00001110|-0.00000389|-0.00000322|0.00000150|0.00000272|-0.00000967|0.00000100|0.00000490|0.00000097|0.00000413|-0.00001394|0.00001080|0.00001206|-0.00000610|0.00000062|0.00000156|0.00000254|0.00000219|0.00000007|0.00001107|0.00000983|0.00000415|-0.00000602|0.00001635|-0.00001157|-0.15833684|-0.00022696|0.22863398|-0.00005165|0.00004993|0.00000917|0.00010913|-0.00016176|-0.00028662|-0.00001422|0.00001494|-0.00000087|0.00018838|0.00008227|0.00019182|-0.00035736|-0.00045406|0.00033077|-0.00132912|-0.00247178|0.00098856|-0.00128793|-0.00194023|-0.00221550|-0.01530318|0.01522901|-0.02588171|-0.10792665|0.04767420|-0.10087105|0.00228038|0.00079554|0.00143175|-0.00214481|0.00057976|0.00054943|0.00011791|-0.00001041|-0.00000890|-0.00002277|-0.00001366|0.00003168|0.00001337|-0.00002649|0.00000214|0.00001069|-0.00000500|0.00000613|0.00001894|0.00002298|0.00000132|-0.00002295|0.00001885|0.00000145|-0.00002152|-0.00000677|0.00000758|-0.00001681|-0.00000337|-0.00001613|-0.00002247|-0.00001855|-0.00001790|0.01367910|-0.01132141|0.02151810|0.11667913|-0.00002415|0.00003402|0.00001449|0.00001577|-0.00010363|-0.00014096|-0.00000797|0.00001229|0.00000720|0.00009255|-0.00001045|0.00010637|-0.00005415|-0.00028432|0.00045718|-0.00188301|-0.00193066|-0.00035373|0.00028897|0.00002216|-0.00019852|-0.00983849|0.01156615|-0.02057415|0.04909728|-0.10587730|0.09357298|0.00091686|-0.00010049|0.00098842|-0.00057347|0.00094498|0.00039420|0.00012937|-0.00005236|0.00007947|-0.00000531|-0.00001355|0.00001730|0.00000572|0.00000160|0.00000225|-0.00000355|-0.00000386|-0.00000446|0.00001560|-0.00000331|0.00001027|-0.00001686|0.00001112|-0.00000226|-0.00000928|0.00000071|-0.00000320|-0.00000929|0.00001522|-0.00001850|-0.00000635|0.00000234|-0.00002047|-0.00053611|-0.00001465|-0.00060454|-0.05108550|0.10684477|-0.00001511|0.00001733|-0.00000083|0.00009429|-0.00001399|-0.00009055|-0.00000459|-0.00000376|-0.00000099|0.00006969|0.00001040|0.00008687|-0.00005367|-0.00015674|0.00002545|-0.00022382|-0.00129157|-0.00044257|0.00054178|-0.00036659|-0.00006629|-0.00350069|0.00400374|-0.00540845|-0.10116084|0.09253688|-0.24947115|0.00083086|-0.00005912|0.00108407|-0.00128833|0.00021339|0.00019745|0.00002895|0.00000980|0.00002219|-0.00001212|-0.00000509|0.00001520|0.00000798|-0.00000317|-0.00000074|-0.00000263|-0.00000735|-0.00000203|0.00000257|-0.00000554|-0.00000005|-0.00001140|0.00001096|0.00000255|-0.00001668|-0.00000448|0.00000016|0.00000329|-0.00001193|-0.00000505|-0.00000893|-0.00000226|-0.00001385|-0.01206669|0.01152207|-0.02236751|0.11206696|-0.10383575|0.26677856|0.00000197|0.00001200|0.00002241|-0.00004374|-0.00007731|-0.00006125|-0.00000894|0.00002030|0.00000241|-0.00004552|-0.00005837|-0.00000556|0.00015292|0.00028110|0.00011645|-0.00026347|0.00015714|0.00008457|0.00178692|0.00126879|0.00060399|0.01352281|-0.03188297|-0.00576302|-0.08649929|0.08412301|0.01757980|-0.00582311|-0.00292758|-0.00198298|0.00086547|-0.00190413|-0.00046579|-0.00044789|0.00011804|-0.00002240|-0.00000349|-0.00000214|0.00000097|-0.00000086|-0.00000301|-0.00000617|0.00000725|0.00000753|-0.00000023|-0.00000418|0.00001203|0.00002062|-0.00001104|0.00000148|-0.00000214|0.00000401|0.00000382|0.00000325|0.00000098|0.00001265|-0.00001697|0.00000819|0.00001579|0.00000130|-0.00607614|0.02404382|0.00251207|-0.00454970|0.01348760|0.00472655|0.08749499|-0.00000342|0.00002452|0.00003116|0.00002364|-0.00012226|-0.00018353|-0.00002138|0.00003621|0.00000419|-0.00002008|-0.00013584|0.00008090|0.00012037|0.00029790|0.00013923|-0.00143219|-0.00009453|-0.00012618|0.00170240|0.00240935|0.00088022|0.01058296|-0.01867713|-0.00257328|0.07649724|-0.31906927|-0.05544442|-0.00462362|-0.00160527|-0.00159546|0.00130601|-0.00074586|-0.00014685|-0.00031207|0.00014937|0.00002052|-0.00002170|-0.00000346|0.00001526|0.00000387|-0.00000777|-0.00001716|0.00001072|0.00000550|0.00000049|-0.00000079|0.00001866|0.00002303|-0.00002947|0.00001629|-0.00000075|-0.00000556|0.00000228|0.00000275|0.00000581|0.00001671|-0.00001271|-0.00000187|0.00001995|-0.00001746|-0.00025266|0.00419882|-0.00017022|0.00315084|-0.01111128|-0.00249723|-0.08660853|0.34444930|-0.00000101|0.00000052|0.00000132|0.00001300|0.00001305|0.00000825|-0.00001017|0.00001168|0.00000506|-0.00003748|-0.00012151|0.00004030|0.00008210|0.00016009|-0.00008960|-0.00035030|0.00011358|-0.00044017|0.00072068|0.00081492|0.00042230|0.00536408|-0.00954281|-0.00387335|0.01558026|-0.05419308|-0.07098039|-0.00243186|-0.00132576|0.00086310|0.00038442|-0.00066754|0.00048126|-0.00013525|0.00009238|-0.00012552|0.00000095|0.00000048|0.00000157|-0.00000071|0.00000966|-0.00000627|-0.00000183|-0.00000284|-0.00000354|0.00000173|-0.00000938|0.00000826|-0.00001014|0.00000366|0.00000343|0.00000151|0.00000377|-0.00000995|-0.00000285|0.00002016|-0.00000138|0.00000422|0.00001508|-0.00001397|0.00597523|-0.02707488|-0.00408777|-0.00780688|0.03009770|0.00968015|-0.01730868|0.06161979|0.06812038|0.00005595|0.00002188|0.00009438|-0.00016112|-0.00011412|0.00010616|0.00003406|0.00001343|-0.00000973|-0.00002749|0.00019669|-0.00005594|0.00043795|-0.00010932|-0.00008545|-0.00035488|0.00085068|0.00049284|0.00034147|-0.00038994|-0.00009514|-0.00048331|-0.00004432|0.00092574|0.00011167|-0.00013903|-0.00002630|-0.00009312|-0.00260376|-0.00104091|-0.00699062|0.00053679|-0.00966480|-0.11058485|0.00813823|-0.11521303|-0.00002129|0.00000634|-0.00002354|-0.00001954|-0.00000598|-0.00005359|-0.00001849|-0.00000465|0.00001007|0.00003885|-0.00001347|-0.00002925|-0.00000263|-0.00001565|-0.00000467|-0.00002075|0.00000299|0.00001203|-0.00000884|-0.00003778|-0.00002910|0.00002775|0.00005243|0.00000418|-0.00002079|-0.00000418|0.00000246|-0.00000626|0.00000932|0.00000692|-0.00004551|-0.00004608|-0.00002602|0.11484751|0.00004824|-0.00003122|0.00001026|0.00022898|0.00026025|0.00005801|0.00010466|-0.00001078|0.00003411|-0.00005744|-0.00040277|-0.00033912|-0.00008162|-0.00010893|-0.00020944|0.00097225|0.00207567|0.00134895|-0.00254782|-0.00241678|0.00003827|0.00024243|-0.00193992|0.00136230|0.00026150|-0.00026701|0.00009114|-0.00025322|-0.00275544|-0.00096032|-0.01692252|0.00509047|-0.03546523|0.00868129|-0.06025662|0.01386068|-0.00000685|0.00002615|-0.00001046|-0.00002089|-0.00002747|-0.00002043|0.00002976|0.00000963|0.00000294|-0.00010532|0.00008000|0.00009878|-0.00000351|0.00000337|0.00002119|0.00001623|-0.00000203|-0.00000049|0.00000643|0.00003239|0.00003743|0.00011855|-0.00003496|0.00014891|-0.00002819|0.00001850|0.00001392|-0.00001341|0.00005366|-0.00000526|-0.00007146|-0.00005634|-0.00005501|-0.00534323|0.06127693|-0.00009185|-0.00001668|-0.00012373|0.00028356|0.00002685|-0.00010833|0.00004760|-0.00006176|-0.00000810|0.00015194|-0.00028373|-0.00005797|-0.00022893|0.00098695|0.00047687|-0.00088778|0.00035021|0.00102062|-0.00065958|-0.00130677|-0.00031078|0.00033598|-0.00032453|0.00009567|0.00012435|-0.00010731|0.00003709|0.00060060|-0.00069279|-0.00038453|-0.00367416|0.00055931|-0.00659345|-0.11444836|0.01278717|-0.29421047|0.00002953|-0.00000804|0.00004031|0.00003006|-0.00000951|0.00008914|0.00004222|0.00002131|-0.00001567|-0.00007659|0.00009836|0.00011177|0.00000826|0.00001426|0.00002032|0.00004216|-0.00000413|-0.00000146|-0.00002934|0.00009071|-0.00002332|0.00001896|-0.00003266|0.00007350|-0.00001530|0.00001071|0.00000910|0.00000700|0.00002855|0.00000608|-0.00003265|-0.00003098|-0.00001241|0.12756044|-0.01469093|0.31615177|0.00008511|0.00003445|0.00018692|0.00004147|0.00010096|0.00002276|0.00002526|0.00000426|0.00000244|-0.00007363|-0.00006689|-0.00015888|0.00030818|0.00012191|0.00016955|-0.00048980|0.00103151|-0.00032171|0.00033809|-0.00062261|0.00000979|-0.00013788|0.00048559|-0.00079373|0.00012019|-0.00014468|-0.00001321|-0.00004854|-0.00265458|-0.00036954|-0.00845699|-0.00341975|0.00522394|-0.18748268|-0.07116685|0.12867559|-0.00003609|-0.00001483|-0.00003892|-0.00002898|0.00004133|-0.00002747|-0.00011608|0.00002643|-0.00000213|-0.00002998|-0.00001500|0.00002209|0.00000156|-0.00000752|-0.00000774|-0.00000234|0.00000462|-0.00000399|0.00002073|0.00000349|0.00001794|0.00000405|0.00003349|0.00000626|-0.00000056|0.00001600|-0.00000176|-0.00001805|0.00000211|-0.00001071|-0.00004762|-0.00004950|-0.00001680|0.01329764|0.00730334|-0.01075262|0.19957457|0.00007827|-0.00018487|0.00018636|-0.00004005|-0.00057954|0.00007661|0.00009318|-0.00003805|-0.00002196|0.00032780|0.00019033|0.00023081|-0.00018409|0.00036649|0.00005378|0.00070141|0.00244455|-0.00038479|-0.00228624|-0.00225828|-0.00200273|0.00093932|-0.00112215|-0.00171054|0.00031274|-0.00020539|-0.00012713|0.00000039|-0.00253054|-0.00040561|-0.02478539|-0.01121779|0.02524251|-0.07006924|-0.09853669|0.06835914|-0.00007567|0.00016819|-0.00002678|-0.00006493|-0.00000563|-0.00029520|0.00018093|0.00005125|0.00001574|-0.00000395|0.00008325|0.00002030|0.00001329|0.00001914|-0.00001156|0.00004218|-0.00000399|0.00001515|-0.00009131|0.00017083|-0.00010035|0.00002379|-0.00004417|0.00000472|-0.00001384|0.00005169|0.00002793|-0.00002721|0.00002875|-0.00001292|-0.00007934|-0.00007055|-0.00000781|-0.00046454|-0.00046213|0.00156477|0.08116904|0.10218979|0.00025437|0.00004852|0.00012338|-0.00023704|-0.00000517|0.00013922|0.00003662|0.00003467|0.00001313|-0.00010631|0.00014991|-0.00018562|0.00021812|-0.00100066|0.00005419|0.00090218|0.00079035|0.00079960|-0.00053286|-0.00005320|-0.00052214|0.00007292|-0.00019575|-0.00113863|0.00006154|-0.00006925|-0.00002601|-0.00062585|-0.00142300|-0.00053862|-0.01119848|-0.00482943|0.01125282|0.12828694|0.06912964|-0.17899341|-0.00003885|-0.00002356|-0.00005035|0.00001208|-0.00003306|-0.00010372|-0.00010239|-0.00003588|-0.00003062|0.00003707|-0.00005064|-0.00004293|-0.00000963|-0.00001483|-0.00000295|-0.00003015|0.00000461|-0.00000135|0.00000606|-0.00006755|0.00002248|0.00005047|0.00000991|0.00005732|-0.00001695|0.00000321|0.00000307|-0.00000668|-0.00000054|-0.00000267|-0.00002491|-0.00002206|0.00000656|0.02406340|0.01237058|-0.02141473|-0.14044397|-0.07348025|0.19063873|-0.00004207|-0.00003792|0.00001083|0.00015041|-0.00011206|-0.00005335|0.00003557|-0.00001983|-0.00000307|0.00013846|-0.00009194|0.00007131|-0.00034248|0.00088394|0.00013270|-0.00193815|-0.00290523|-0.00123695|0.00045613|-0.00095566|-0.00024447|0.00040067|0.00017911|0.00014657|-0.00005075|0.00005550|0.00001312|0.00074074|-0.00002042|0.00016000|0.01216274|-0.01016088|-0.00061897|-0.25049561|0.14903591|0.01106496|-0.00002054|0.00005304|0.00001962|-0.00001687|-0.00000895|-0.00005644|0.00007544|0.00001299|0.00000965|-0.00003626|0.00004459|0.00004171|-0.00000442|0.00001980|0.00000482|0.00001351|-0.00000765|0.00000131|-0.00002925|0.00006520|-0.00002883|0.00000124|-0.00001877|0.00000348|-0.00000747|-0.00001240|-0.00000056|-0.00000157|-0.00000768|-0.00000362|0.00002497|0.00002506|0.00001177|-0.01033336|0.00744179|0.00161450|-0.01684761|0.01430345|-0.00062770|0.26596654|-0.00000724|-0.00006602|-0.00000723|-0.00009178|-0.00004285|0.00021074|0.00005981|-0.00006582|-0.00001392|0.00002578|0.00011565|-0.00014744|-0.00070831|0.00033381|-0.00013692|-0.00471607|-0.00470345|-0.00229587|0.00013972|-0.00118760|-0.00041305|0.00081729|-0.00080021|0.00002087|-0.00008520|0.00019532|0.00004637|0.00024564|0.00434507|0.00127133|0.03384267|-0.02246421|-0.00035301|0.14093514|-0.16977364|-0.00832256|0.00001294|0.00004175|-0.00001591|-0.00002684|-0.00000557|-0.00002318|0.00004695|0.00001517|0.00001895|0.00000518|-0.00000018|-0.00002348|0.00003483|-0.00001090|-0.00000161|0.00002819|0.00000190|0.00000612|-0.00001322|-0.00000419|-0.00000388|0.00000891|-0.00001769|0.00002896|-0.00007533|-0.00005060|0.00000290|-0.00005872|-0.00003191|-0.00004182|0.00004972|0.00005472|0.00002410|-0.00049272|-0.00015463|0.00103066|-0.01221634|0.01149551|-0.00123657|-0.15776100|0.18278056|0.00000504|0.00002289|-0.00005148|0.00007081|0.00016781|0.00002446|0.00002697|-0.00001971|0.00000865|-0.00002453|-0.00014544|-0.00014484|-0.00032021|0.00017911|0.00029413|-0.00170276|-0.00196308|0.00013474|-0.00000534|-0.00061357|0.00040918|0.00034154|-0.00011716|-0.00030281|-0.00002577|0.00007203|-0.00002271|0.00021397|0.00122870|0.00017584|0.01127405|-0.00705779|-0.00202222|0.00886403|-0.00708486|-0.06006027|0.00002339|-0.00004507|0.00000529|0.00002640|-0.00000306|0.00008275|-0.00004681|-0.00000421|-0.00002068|-0.00003879|0.00000894|0.00003468|0.00000467|-0.00000245|0.00001513|0.00000973|-0.00000009|-0.00000603|0.00001123|-0.00000822|0.00003044|0.00003602|-0.00003850|0.00007275|-0.00000277|-0.00000221|-0.00000119|-0.00003160|-0.00001928|-0.00002600|0.00001837|0.00002074|0.00000239|-0.02692115|0.02225921|0.00513271|0.01862590|-0.01721019|-0.00005677|-0.01043238|0.01037546|0.05629186| 166.12185 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| 56.6188 79.4886 85.2777 112.5056 118.9715 191.5218 219.0100 235.4044 258.1040 282.3922 354.8313 363.5148 461.4964 491.1343 553.3585 628.8070 668.1240 731.1334 770.3151 793.9807 854.3943 886.6388 982.4411 1021.0390 1030.6225 1064.7422 1099.3659 1112.0932 1165.0849 1175.8422 1176.8562 1178.9713 1212.0340 1228.6087 1272.7995 1291.5210 1302.5699 1348.8875 1398.9923 1426.3221 1445.8787 1487.7552 1507.9462 1533.2481 1555.6289 1569.5508 1572.0342 1602.1185 1622.6993 1624.2170 1628.3476 1631.8126 1636.3735 1641.9754 1654.1265 1675.0457 1730.0454 1781.5735 3201.3745 3220.4026 3230.2751 3237.8406 3243.2834 3254.7433 3262.5543 3277.3002 3278.0649 3290.2289 3293.2238 3310.3603 3314.8557 3329.2070 2.4503 1.1344 3.4107 1.9222 1.2795 2.5098 2.6301 1.5810 1.7991 2.4965 3.1474 3.4247 2.6842 3.7875 3.6071 3.5653 4.0368 5.3122 2.4485 4.3441 3.1882 1.4721 2.0175 1.8962 1.3898 2.7894 1.8781 2.3934 2.9389 2.1253 2.0398 1.5923 1.7916 2.7919 2.3033 2.7996 1.6354 1.3365 1.4362 1.3554 3.6364 1.9842 2.6812 1.3244 1.3266 1.7039 1.4480 1.4608 1.0451 1.0446 1.1063 1.0526 1.0888 1.0730 2.2252 1.1797 11.0031 7.3791 1.0364 1.0373 1.0375 1.0813 1.0623 1.0652 1.1024 1.1028 1.1024 1.1024 1.1112 1.1035 1.1083 1.1035 0.0046 0.0042 0.0146 0.0143 0.0107 0.0542 0.0743 0.0516 0.0706 0.1173 0.2335 0.2666 0.3368 0.5383 0.6508 0.8306 1.0617 1.6731 0.8560 1.6135 1.3713 0.6818 1.1473 1.1647 0.8697 1.8632 1.3374 1.7440 2.3505 1.7313 1.6645 1.3040 1.5506 2.4830 2.1985 2.7514 1.6348 1.4328 1.6561 1.6246 4.4790 2.5876 3.5922 1.8344 1.8915 2.4732 2.1083 2.2091 1.6213 1.6236 1.7283 1.6514 1.7177 1.7045 3.5871 1.9502 19.4035 13.7994 6.2582 6.3382 6.3784 6.6789 6.5839 6.6483 6.9133 6.9791 6.9797 7.0316 7.1003 7.1250 7.1753 7.2062 0.5219 0.0061 0.3873 0.8185 0.2458 1.3476 5.4756 0.0087 1.0010 3.8523 0.6988 2.6015 5.0417 1.7878 1.3875 10.6296 4.7888 1.7203 7.5671 9.9938 4.9003 0.6241 2.7198 3.0250 5.7997 3.8820 6.3994 25.4701 1.1454 2.8297 9.0233 2.5182 2.6760 16.6073 8.3662 46.8753 0.3678 5.4949 5.1925 0.4431 22.7179 48.7931 36.3365 8.8092 4.0008 12.8103 22.3078 36.4907 5.3275 5.8110 10.3171 4.8095 0.7300 3.6881 9.9234 1.3961 27.9323 133.8526 25.2663 27.1188 12.4012 17.6857 31.5494 29.8212 42.1811 37.3560 23.3124 13.4937 22.1451 15.8495 49.0269 11.6094 1.5165 0.0244 1.4880 0.3042 0.1559 0.3492 0.3907 0.2831 0.6591 0.3762 0.4283 0.9230 3.5543 0.8673 4.4198 2.6972 10.4704 1.8793 5.8906 0.4887 5.1715 6.9566 10.3782 7.2669 0.8750 5.3793 1.2977 2.0218 13.3360 4.6523 4.6861 1.8571 1.4627 2.6069 3.5420 7.4605 6.5585 8.3007 1.0739 4.0362 7.7647 1.6779 6.3082 3.9314 4.5233 11.9615 1.6618 9.6239 14.0618 20.6484 33.9981 17.3746 9.3271 13.6925 3.6981 5.4520 15.9709 8.3191 93.0255 144.4632 120.3473 35.5975 85.5298 131.3949 76.1265 37.2242 92.3056 49.3608 72.0284 62.2053 77.2742 73.0845 0.7488 0.7135 0.7461 0.6880 0.6802 0.7151 0.6071 0.5170 0.2546 0.7240 0.4009 0.5282 0.1043 0.7380 0.4135 0.4391 0.2974 0.6962 0.3854 0.7500 0.0924 0.3022 0.7401 0.3088 0.7024 0.4291 0.2229 0.7289 0.1526 0.2272 0.3002 0.6129 0.5513 0.4874 0.7210 0.4700 0.4581 0.7451 0.7454 0.7467 0.4403 0.7425 0.7499 0.7222 0.6015 0.7204 0.6912 0.7265 0.7499 0.7486 0.6873 0.7470 0.7094 0.7500 0.7500 0.7391 0.1260 0.1831 0.0277 0.0285 0.0032 0.5866 0.2777 0.0738 0.6919 0.7381 0.7498 0.7491 0.5256 0.7498 0.6469 0.6638 0.8564 0.8328 0.8546 0.8151 0.8097 0.8339 0.7555 0.6816 0.4059 0.8399 0.5724 0.6913 0.1890 0.8492 0.5851 0.6103 0.4585 0.8209 0.5564 0.8571 0.1691 0.4641 0.8506 0.4718 0.8252 0.6005 0.3645 0.8432 0.2648 0.3702 0.4618 0.7600 0.7108 0.6553 0.8379 0.6394 0.6284 0.8540 0.8541 0.8550 0.6114 0.8522 0.8571 0.8387 0.7512 0.8375 0.8174 0.8416 0.8571 0.8562 0.8147 0.8552 0.8300 0.8571 0.8571 0.8500 0.2239 0.3095 0.0539 0.0554 0.0065 0.7395 0.4347 0.1375 0.8179 0.8493 0.8570 0.8565 0.6890 0.8570 0.7856 0.7979 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 7 7 7 6 6 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 14.00307 12.00000 12.00000 14.00307 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 1.00783 1.00783 1141.97094 2732.81849 3147.48701 0.99989 -0.01462 -0.00384 0.01462 0.99989 0.00117 0.00382 -0.00123 0.99999 1 0.07585 0.03169 0.02752 1.58037 0.66040 0.57339 81.46 114.37 122.70 161.87 171.17 275.56 315.11 338.69 371.35 406.30 510.52 523.02 663.99 706.63 796.16 904.71 961.28 1051.94 1108.31 1142.36 1229.28 1275.68 1413.51 1469.05 1482.84 1531.93 1581.74 1600.05 1676.30 1691.77 1693.23 1696.28 1743.85 1767.69 1831.27 1858.21 1874.11 1940.75 2012.84 2052.16 2080.30 2140.55 2169.60 2206.00 2238.20 2258.23 2261.81 2305.09 2334.70 2336.89 2342.83 2347.81 2354.38 2362.44 2379.92 2410.02 2489.15 2563.29 4606.06 4633.44 4647.65 4658.53 4666.36 4682.85 4694.09 4715.30 4716.40 4733.91 4738.21 4762.87 4769.34 4789.99 0.239959 0.251534 0.252478 0.201777 -528.596606 -528.585031 -528.584087 -528.634788 1.700520D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1CCN1N1N=C(C)N=C1C RHF 6-31G(d) (6D,10F) C1 166.121847 |X|Y|Z| 37.524984 22.887482 16.792414 24.341306 9 6 7 5 4 |36.858105| |12.581364|36.858105| |7.190164|12.356061|36.858105| |5.528140|9.023394|12.385874|36.858105| |7.540801|12.905597|9.118195|12.957540|53.358707| |5.675803|7.795695|5.733481|7.809962|18.957953|53.358707| |4.635109|6.288891|4.926330|6.295156|10.835747|19.204402|53.358707| |3.787891|4.575494|3.736397|4.582832|7.652149|12.552447|20.039994|36.858105| |3.031656|3.529423|3.024821|3.533053|5.417625|7.365746|10.566748|12.755754|36.858105| |3.739995|4.248794|3.480414|4.258402|7.461188|12.052851|11.636876|14.022575|7.615705|53.358707| |4.636093|5.352422|4.238449|5.367890|10.747699|19.461472|11.801509|9.112563|5.396727|19.910198|36.858105| |4.395089|4.589356|3.826615|4.604200|8.673261|10.384124|7.138404|5.358461|3.856963|10.390517|12.765666|36.858105| |17.538704|8.856681|6.324584|4.609522|7.517569|6.041400|5.338918|3.267165|2.733088|4.298512|3.715418|3.519196|0.500000| |17.542078|8.848530|5.362806|4.689263|9.092313|7.959428|6.545770|4.092657|3.251219|5.623089|5.068381|4.769525|0.301541|0.500000| |17.562489|8.850288|6.656531|5.287833|9.404464|6.915307|5.465595|3.394187|2.732167|4.743230|4.402557|4.540970|0.300171|0.300639|0.500000| |8.845260|17.558387|8.764938|7.271035|12.262152|10.027848|9.753315|4.980555|3.929567|5.846870|5.031568|4.068444|0.212096|0.211876|0.173217|0.500000| |5.721680|8.477199|17.623752|8.485643|8.614845|6.350106|5.982287|3.389132|2.862579|4.184463|3.563886|3.188048|0.156049|0.124803|0.143244|0.215909|0.500000| |6.863507|8.666577|17.589572|8.668818|9.789787|6.478360|5.441327|3.210880|2.639182|4.234441|3.802064|3.668557|0.171380|0.139706|0.203996|0.173277|0.299201|0.500000| |4.595654|7.156335|8.676259|17.585636|12.172237|9.972058|9.665694|4.967614|3.919940|5.849566|5.035478|4.080417|0.111507|0.113454|0.117651|0.192613|0.213562|0.172583|0.500000| |4.563342|6.283863|8.414165|17.595136|12.049112|8.521183|6.859134|4.008104|3.166654|5.323827|4.905751|4.543317|0.107715|0.110094|0.129770|0.144027|0.178081|0.211513|0.298222|0.500000| |2.671047|3.081660|2.740796|3.245874|4.816132|6.323765|8.208305|8.951415|17.567717|9.217407|4.841371|3.635887|0.067142|0.078475|0.068405|0.092492|0.072180|0.067463|0.099966|0.083440|0.500000| |2.907479|3.241753|2.739547|3.084085|4.815546|6.325457|8.210750|8.950669|17.567339|9.212402|4.840412|3.634308|0.073512|0.088664|0.072737|0.099939|0.072138|0.067442|0.092199|0.077289|0.302345|0.500000| |2.987012|3.544999|3.090094|3.547205|5.223666|6.710439|10.054460|8.957142|17.608775|7.671785|4.528904|3.353354|0.076248|0.087309|0.073893|0.113416|0.083364|0.073856|0.112945|0.086940|0.299800|0.299808|0.500000| |4.118086|4.425120|3.965282|4.958908|8.645948|9.173069|6.423620|4.612388|3.441534|8.105143|8.929554|17.581434|0.092719|0.116952|0.122489|0.106313|0.090807|0.108111|0.118727|0.145936|0.092322|0.088292|0.085229|0.500000| |5.161754|4.916286|3.943322|4.414024|8.589118|9.144807|6.412754|4.612217|3.442768|8.118162|8.926748|17.582289|0.111625|0.161489|0.153381|0.117610|0.090383|0.107513|0.105949|0.118451|0.088362|0.092387|0.085208|0.302432|0.500000| |3.601358|3.681635|3.149464|3.695404|6.433354|7.744362|6.045100|4.890596|3.733106|9.931717|9.053515|17.632120|0.083315|0.109806|0.102589|0.094056|0.075247|0.084376|0.094443|0.102365|0.100414|0.100279|0.088438|0.299682|0.299756|0.500000| 528.332322 -2712.765272 989.548169 -73.118462 -1268.003243 739.166675 -528.836568 2.000954 402FFFFFFFFFFFDF 419A19D2C0000004 41328F84CCCCCCD0 40B0900000000000 C042000000000000 416BB22600000000