Version2.5 2022-06-13T13:49:16Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 03-Jun-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1C(CC2C=CCNC12)C#C RHF 6-31G(d) (6D,7F) CC1C(CC2C=CCNC12)C#C C1[X(C11H15N)] 75 C1 210 CC1C(CC2C=CCNC12)C#C C#CC1CC2C(C1C)NCC=C2 CC1C(CC2C=CCNC12)C#C InChIKey=QYWRAHNQYAMBMA-UHFFFAOYSA-N InChI=1S/C11H15N/c1-3-9-7-10-5-4-6-12-11(10)8(9)2/h1,4-5,8-12H,6-7H2,2H3 InChI=1/C11H15N/c1-3-9-7-10-5-4-6-12-11(10)8(9)2/h1,4-5,8-12H,6-7H2,2H3 CC1C(CC2C=CCNC12)C#C C01[X(C11H15N1)] 75 C1 210 CC1C(CC2C=CCNC12)C#C CC[C@@H]1C[C@@H]2[C@@H]([C@H]1C)NCCC2 CC[C@@H]1C[C@H]2CCCN[C@@H]2[C@H]1C InChIKey=KQGSMEUGPRHODH-LNFKQOIKSA-N InChI=1S/C11H21N/c1-3-9-7-10-5-4-6-12-11(10)8(9)2/h8-12H,3-7H2,1-2H3/t8-,9+,10+,11+/m0/s1 InChI=1/C11H21N/c1-3-9-7-10-5-4-6-12-11(10)8(9)2/h8-12H,3-7H2,1-2H3/t8-,9+,10+,11+/m0/s1 4.793354980024D+02 -2.511466605255D+03 696.9838062637 -479.6385928 1-A 2218.6134 44 166 210 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.54280 -11.25128 -11.25007 -11.24364 -11.22775 -11.22539 -11.22444 -11.22270 -11.22220 -11.22175 -11.21110 -11.20671 -1.22936 -1.13171 -1.06863 -1.02923 -1.00357 -0.96437 -0.89552 -0.87803 -0.81119 -0.78618 -0.73354 -0.71020 -0.67076 -0.65405 -0.62512 -0.61346 -0.60008 -0.58748 -0.56080 -0.55560 -0.54502 -0.52627 -0.50288 -0.48826 -0.48226 -0.47796 -0.46814 -0.45707 -0.37613 -0.37208 -0.35533 -0.34674 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.18038 0.21844 0.22503 0.23255 0.24925 0.26232 0.27503 0.28022 0.28778 0.29532 0.30679 0.32112 0.32518 0.33082 0.33736 0.34170 0.35091 0.36457 0.39127 0.39456 0.40996 0.41666 0.43254 0.46004 0.47355 0.51075 0.51723 0.54651 0.56322 0.63581 0.63958 0.69561 0.71985 0.73244 0.74305 0.75204 0.78291 0.79154 0.79803 0.81416 0.83168 0.84078 0.84824 0.87637 0.89224 0.90583 0.93041 0.94112 0.95417 0.96258 0.97382 0.97745 0.98801 1.00695 1.02501 1.07384 1.07968 1.09155 1.10639 1.11621 1.12221 1.13550 1.13843 1.14742 1.16265 1.16869 1.17085 1.17766 1.18496 1.19799 1.20205 1.21047 1.21910 1.24286 1.25285 1.26284 1.27243 1.29499 1.30918 1.34077 1.35673 1.42285 1.46498 1.53008 1.54217 1.56198 1.59796 1.62733 1.69000 1.73395 1.76750 1.78568 1.79240 1.80983 1.83770 1.85893 1.88581 1.91987 1.94611 1.99165 1.99987 2.03164 2.05295 2.10182 2.12102 2.14550 2.17369 2.19190 2.22491 2.23038 2.25808 2.27606 2.28617 2.29632 2.31141 2.33277 2.34066 2.35517 2.38462 2.39324 2.40791 2.42529 2.45828 2.47189 2.49529 2.51428 2.57240 2.57883 2.61514 2.62781 2.66335 2.67205 2.71315 2.74130 2.76630 2.79833 2.81569 2.84145 2.87249 2.91549 2.93820 2.97859 3.00293 3.01685 3.04959 3.08990 3.13797 3.18135 3.19066 3.22368 3.29490 3.33487 3.44548 3.82188 4.40776 4.57562 4.62261 4.66127 4.68266 4.73254 4.81317 4.87069 4.90534 5.08202 5.15748 5.30278
14.34355
0.7615 -0.8706 0.2617 1.1858 |XX|YY|ZZ|XY|XZ|YZ| -70.3189 -76.5245 -70.9937 -0.9222 -1.1261 -0.0179
|XX|YY|ZZ|XY|XZ|YZ| 2.2935 -3.9121 1.6187 -0.9222 -1.1261 -0.0179
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 5.8427 -8.6725 4.0499 -0.6210 -5.5846 17.5299 -0.9857 4.5932 -0.7566 4.8635
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -1849.6158 -776.4517 -202.7034 47.3117 -95.1357 -20.9330 4.0983 8.6834 4.9419 -487.0941 -364.2668 -166.0640 -17.0247 -7.8497 15.1213
0 |0.64949270|-0.02035961|0.56575681|-0.00311402|-0.02962668|0.64106476|-0.10442843|-0.02595175|-0.00878126|0.53264718|-0.02515803|-0.21138180|-0.04431375|0.04586269|0.58379283|-0.00776893|-0.03966828|-0.11051442|-0.04280706|0.02179165|0.66677686|0.00610361|-0.00317592|0.00531047|-0.10891258|0.02407483|-0.02093153|0.58753554|0.01989614|-0.02543608|0.01742772|0.02910308|-0.12041549|0.02452109|-0.00588895|0.47066139|0.00703647|-0.00419246|0.00554245|-0.02048779|0.02607771|-0.11554244|0.00247466|0.07200481|0.62205569|-0.00289645|0.00189879|-0.00164787|0.01187548|0.00394743|0.00121935|-0.11351571|-0.04073220|0.00341810|0.51381320|0.00269988|-0.00157129|0.00318966|-0.00833642|-0.02921212|0.00472408|-0.03507697|-0.13666506|0.00040234|-0.09547502|0.62386573|-0.00146066|0.00039851|-0.00106819|0.00811928|0.01296760|-0.00037701|0.00931105|0.00639983|-0.09163937|-0.05147797|0.01103046|0.64620940|-0.00816621|0.00013701|0.00128921|-0.00670950|-0.03559388|-0.00851411|-0.03137182|-0.00874641|-0.01436603|-0.15956910|0.02170875|-0.05073775|0.62557258|-0.00177661|0.00034062|0.00080986|-0.01330793|-0.02557724|-0.00540075|-0.02113614|0.00206817|-0.01423085|0.03018893|-0.10055239|0.02021250|0.02818623|0.55756989|0.00135420|0.00008663|-0.00157725|0.00210892|0.01085036|0.00560873|-0.00137478|-0.00345830|0.00462456|-0.05494019|0.01699820|-0.13889919|-0.01744586|0.02020610|0.62600429|0.00109766|0.00003404|-0.00005954|-0.00044772|0.00250368|0.00131163|-0.00184477|0.00159213|-0.00168873|-0.02164080|-0.01233245|0.00554728|-0.21983848|-0.05761279|0.02512313|0.81968952|-0.00243367|0.00016929|0.00066123|0.00079414|-0.00819255|-0.00216975|0.00277237|-0.00163689|0.00248603|0.01078089|0.00916897|-0.00799498|-0.04709507|-0.13484979|0.01682439|-0.16253393|0.80063169|0.00002418|-0.00022055|0.00054256|-0.00075829|0.00049726|-0.00021483|-0.00437287|0.00053603|-0.00211916|-0.01436066|-0.01468699|0.00861851|0.02656813|0.02108914|-0.09603167|-0.01314358|-0.13648291|0.21524067|0.00020085|-0.00011393|0.00011213|0.00000456|0.00047036|-0.00024295|-0.00084564|0.00038300|-0.00095858|-0.00097127|-0.00372482|0.00311610|-0.03315557|0.01605375|-0.00025540|-0.48247974|0.23479086|-0.02721250|0.94094092|0.00010218|0.00003645|-0.00003380|0.00000511|-0.00023045|0.00078798|-0.00051994|0.00042857|-0.00047962|-0.00321509|-0.00240129|0.00166652|-0.01128829|0.01818472|-0.00301968|0.23376233|-0.29534468|0.03855109|-0.13675775|0.67971429|0.00002515|-0.00000261|-0.00008794|-0.00011915|0.00006750|0.00024990|0.00015125|-0.00012442|0.00041276|0.00000757|0.00120914|-0.00128299|0.01007650|-0.00468288|0.00640046|-0.02711756|0.03888101|-0.07480587|-0.03051369|-0.11243077|0.21139920|0.00008082|0.00018933|-0.00035638|-0.00052553|0.00248767|-0.00239071|-0.00100697|-0.00002678|0.00019998|0.00012373|-0.00262829|-0.00033954|0.00459343|-0.00048858|0.00273435|0.01002511|0.03534319|-0.00870353|-0.11494411|-0.00062037|0.00198152|0.62334238|0.00002765|-0.00011884|0.00022308|0.00107578|-0.00215400|0.00189261|0.00053170|0.00006977|-0.00002735|0.00047662|-0.00098163|0.00063664|0.00155139|-0.00167977|-0.00225792|0.00754620|-0.01818530|0.00461545|0.00877659|-0.22120325|0.02946842|-0.04278111|0.54540384|0.00005032|0.00035971|0.00043310|-0.00261289|0.00410268|-0.00451689|-0.00170848|-0.00048717|0.00076505|-0.00052646|0.00016541|0.00050455|-0.00114911|-0.00239925|-0.00907477|-0.00233538|0.00328659|0.00786589|-0.00115379|0.03142171|-0.10230038|0.03293106|0.01849071|0.66965472|0.00097519|0.00039781|0.00064813|-0.02299410|0.02001335|-0.02410213|-0.00504430|-0.00261533|0.00186372|0.00009786|0.00321917|0.00102345|-0.01157652|0.01321610|-0.01192897|-0.00352614|-0.00062495|0.00068932|-0.00939917|-0.01031550|0.00384088|-0.21359964|-0.07558794|0.02585411|0.57254010|0.00084226|-0.00065524|0.00039112|-0.00437222|0.00822410|-0.00839808|-0.00401612|-0.00115704|0.00045760|-0.00079822|-0.01119808|-0.00218663|0.03861993|-0.01779734|0.03237705|0.00091711|0.00711377|-0.00159000|-0.04420228|-0.01159069|0.01323147|-0.02161537|-0.09937428|0.01125449|-0.02567406|0.27710848|-0.00004452|-0.00026842|-0.00025505|0.00389569|-0.00802441|0.00616717|0.00409638|-0.00048266|0.00017292|0.00122478|0.00134494|0.00114159|-0.00479048|0.00619512|0.00011774|-0.00137950|-0.00209784|0.00057004|0.01311789|0.00426247|0.00179451|0.04215689|0.03338462|-0.13499880|-0.03448130|-0.01129849|0.75926030|-0.00294178|-0.00735476|-0.00040658|-0.19560222|-0.03558847|0.03079905|-0.03113125|0.00979972|-0.00280499|-0.01263684|0.02976151|-0.00051591|-0.09023581|-0.00276789|0.00457795|0.00276104|-0.03942120|-0.00293835|0.00194614|-0.00112454|-0.00165718|-0.04521255|0.01494824|-0.02166876|-0.18480782|0.03268210|-0.05233613|0.65067436|-0.03768302|-0.00874241|0.00605592|-0.04168350|-0.10452333|0.00796553|0.02401443|0.00217492|-0.00369690|0.01643159|-0.01623092|0.00454174|0.00045440|-0.20341687|-0.02618150|-0.00973136|-0.02119944|-0.00049224|-0.00039039|0.00063100|-0.00098724|-0.01217274|0.00668851|-0.01215346|0.08121638|-0.12330494|0.07180764|-0.02398602|0.55882870|-0.01298403|-0.00147059|0.00283749|0.02557330|0.00826221|-0.10625689|-0.02128518|0.00113605|0.00436199|-0.00923332|0.02481382|0.00413597|0.00254197|-0.02383909|-0.09998448|0.00074170|0.01121103|-0.00047521|0.00247114|-0.00020322|-0.00002407|-0.00259108|-0.00771142|0.01315470|-0.04196766|0.02869527|-0.16589406|-0.01625838|0.00863357|0.69772898|0.00073865|-0.00009583|0.00048006|-0.02459618|0.01198863|0.00530405|-0.23609662|0.04162012|0.08951043|-0.02536698|-0.00097994|0.01357909|-0.00015746|0.00005445|-0.00024227|-0.00020927|-0.00020366|-0.00019485|0.00006992|0.00011755|-0.00002780|-0.00029782|0.00004302|-0.00013901|-0.00017173|-0.00034892|0.00038208|-0.00196426|0.00145806|-0.00127312|1.22338211|0.00096308|-0.00023557|0.00051028|0.02550886|-0.00637835|-0.01457221|0.04195014|-0.09293728|-0.02553582|-0.02256211|0.01083731|0.01653180|-0.00143874|-0.00228579|0.00131921|-0.00042765|0.00064450|-0.00107691|-0.00017420|-0.00032275|0.00001523|-0.00007763|-0.00030040|0.00049437|0.00128530|0.00109897|-0.00040971|0.00115864|-0.00468093|0.00192772|-0.29306121|0.20556888|-0.00108339|0.00019649|-0.00114818|-0.01376026|-0.00155025|0.01242388|0.08771981|-0.02537384|-0.13261350|0.00733941|0.00497805|-0.00397896|-0.00044672|-0.00053642|0.00017964|0.00006408|0.00003779|-0.00028872|-0.00011195|-0.00001965|0.00004091|0.00007111|0.00016314|-0.00057792|-0.00166484|-0.00046505|0.00087720|-0.00068217|0.00351560|-0.00298964|-0.61656594|0.16151819|0.46948890|-0.00123385|-0.00015759|-0.00051232|0.00089263|-0.00341477|0.00379308|0.00392688|0.00135400|0.00236962|0.00185539|0.00393020|0.00109698|-0.00022036|-0.00059087|0.00078848|-0.00002094|0.00035954|-0.00052283|-0.00017548|-0.00019729|0.00002885|0.00024380|0.00001755|-0.00028410|-0.00097901|0.00007865|0.00010790|0.00057358|0.00125837|-0.00061069|-0.94704077|0.23856188|0.50420287|1.28795829|-0.00022763|-0.00004207|0.00002017|-0.00047390|0.00096659|0.00018673|0.00169048|0.00856657|-0.00126437|0.00018738|-0.00303555|-0.00113523|0.00024608|0.00058598|-0.00022188|0.00002983|-0.00005921|0.00023954|0.00007219|0.00004578|0.00000040|-0.00010865|-0.00003486|0.00008501|0.00027847|0.00015254|-0.00004813|-0.00055775|-0.00020511|-0.00012972|0.23902166|-0.11144207|-0.13304749|-0.32397871|0.15426541|0.00060071|-0.00007112|0.00065164|0.00042499|0.00313207|-0.00385394|0.00370945|-0.00146084|0.00650642|-0.00044061|-0.00305642|0.00031877|0.00021063|0.00044600|-0.00093378|0.00009450|-0.00019927|0.00046559|0.00011278|0.00010965|-0.00000348|-0.00009393|-0.00004010|0.00020890|0.00069869|0.00001217|-0.00020146|-0.00047677|-0.00088156|0.00118625|0.50533018|-0.13357291|-0.32995828|-0.68566378|0.18133451|0.45125299|-0.32137659|-0.05952931|0.04880924|-0.00534952|0.00000665|0.00149256|0.00032708|0.00012252|-0.00032396|-0.00019356|-0.00016254|-0.00000962|-0.00050414|0.00010292|0.00010855|0.00012812|-0.00022003|0.00004269|-0.00004026|0.00000967|-0.00000348|0.00026092|0.00003247|-0.00007558|-0.00012063|-0.00036668|0.00007073|0.00147501|-0.00096562|-0.00099567|0.00002917|-0.00015721|0.00028305|0.00029068|0.00013049|-0.00018579|0.34764331|-0.05734159|-0.07251897|0.01094698|-0.03770926|-0.00604937|0.00859390|-0.00025743|0.00156126|0.00016956|-0.00045530|0.00019253|-0.00011407|-0.00250545|-0.00038395|0.00046753|0.00037778|-0.00082536|-0.00002821|0.00006872|0.00003136|0.00001938|0.00000088|0.00003810|-0.00019933|-0.00008776|0.00065539|0.00010780|0.00217879|-0.00728639|-0.00325851|-0.00016736|-0.00026576|0.00022118|0.00039639|0.00026951|-0.00023026|0.06632919|0.07536652|0.04959953|0.01146251|-0.06952067|-0.01318210|-0.00185244|0.00213846|0.00041802|0.00030433|0.00023442|-0.00009645|0.00002393|-0.00021019|-0.00073068|-0.00014763|0.00059250|0.00006681|-0.00026156|-0.00001667|-0.00004037|-0.00001656|0.00002728|0.00013497|-0.00007185|-0.00007905|0.00005363|-0.00008215|0.00025904|0.00062345|-0.00219362|-0.00084892|-0.00009379|0.00001350|0.00022434|0.00005833|0.00006377|-0.00019724|-0.05454929|-0.01058822|0.06707179|-0.15546839|0.11055270|-0.08191703|0.00623199|-0.00632492|0.00547025|0.00039192|-0.00191308|-0.00056690|0.00004724|-0.00031415|0.00017722|0.00027347|0.00006455|-0.00009992|-0.00006240|0.00008212|-0.00000061|0.00004705|-0.00001740|0.00000289|-0.00023297|0.00001623|0.00013929|-0.00004586|-0.00036664|-0.00021097|0.00008966|0.00031878|0.00063847|-0.00000218|-0.00035009|0.00011960|0.00017463|0.00006845|-0.00006528|-0.01910696|0.02416308|-0.01871560|0.16241467|0.10786881|-0.18263926|0.09175848|0.02179705|-0.02183213|0.01965575|-0.00316428|-0.00524007|-0.00333197|0.00123823|-0.00096006|0.00046403|0.00044068|-0.00006576|0.00017309|-0.00001076|0.00018481|-0.00015743|0.00016813|-0.00007698|-0.00002024|-0.00069210|0.00018562|0.00010874|0.00032299|0.00115301|-0.00038547|0.00112887|0.00036597|0.00097414|-0.00033707|-0.00032269|0.00049464|0.00053462|-0.00001417|-0.00035235|-0.00452069|0.00729390|-0.00592671|-0.12008712|0.19744496|-0.08124566|0.09358312|-0.12994302|0.00875188|-0.00871899|0.00669868|-0.00137912|-0.00241651|-0.00058192|0.00035843|-0.00037236|0.00045438|0.00028581|0.00014200|-0.00002752|-0.00003828|0.00004112|0.00000055|-0.00000969|0.00001716|-0.00002287|0.00003750|0.00006070|0.00001330|-0.00009612|-0.00058040|-0.00016460|-0.00042508|0.00089624|0.00007943|-0.00010149|0.00027232|0.00024546|0.00000531|0.00000686|-0.00002789|0.00427447|-0.00673096|0.00425418|0.09126464|-0.10110036|0.13456256|-0.06807724|0.00488446|0.04755559|0.00102966|-0.00056636|-0.00885735|-0.00003364|0.00030859|0.00090370|-0.00000681|0.00005918|-0.00010848|0.00013392|-0.00016901|-0.00002135|-0.00001029|0.00007253|0.00002542|-0.00005562|-0.00001494|0.00002880|0.00001326|-0.00010666|-0.00004731|-0.00028528|0.00003895|0.00021946|0.00065288|0.00032579|-0.00142565|-0.00021593|0.00012277|0.00009105|0.00014575|0.00009388|-0.00013118|-0.00393456|0.00387998|0.03693340|0.00521377|-0.00368332|-0.02225143|0.06514961|0.00450239|-0.06162012|-0.02433606|0.00715544|-0.00350681|-0.03724577|-0.00037983|0.00176364|-0.00164000|-0.00003529|0.00027684|0.00007357|0.00013535|0.00007648|-0.00003939|0.00000477|0.00004812|0.00017545|-0.00000963|-0.00002006|0.00000143|-0.00005516|0.00004092|-0.00000129|-0.00004460|0.00009772|0.00016158|0.00140375|0.00165211|-0.00082340|0.00008940|0.00021709|0.00012283|-0.00005146|0.00000662|0.00014481|-0.00029126|0.00028007|0.00844583|-0.00657579|0.00359796|0.02451278|-0.00373259|0.06445130|0.04700116|-0.02704310|-0.32808514|0.00197385|-0.00010550|-0.01169256|-0.00049616|0.00065122|0.00037794|0.00010978|-0.00001285|0.00020694|-0.00022905|0.00005494|0.00047264|0.00003686|-0.00011344|0.00003917|-0.00008009|-0.00002528|0.00005158|0.00017322|-0.00013637|-0.00017860|-0.00044817|-0.00015804|0.00042372|0.00088700|0.00050263|-0.00036565|-0.00001193|0.00019746|0.00021365|-0.00002597|-0.00005163|0.00009744|0.00150016|0.00007344|-0.00475517|0.00348097|-0.00156303|-0.01675243|-0.05264299|0.03066190|0.35697839|0.00249180|-0.00092000|-0.00926422|-0.06994094|0.00127407|0.05407696|0.00146592|-0.00021304|-0.02287580|-0.00057420|0.00005551|-0.00019143|0.00071642|0.00181634|0.00051793|-0.00044533|0.00014675|-0.00045613|0.00018710|-0.00011225|-0.00012161|0.00001240|-0.00020256|0.00014614|0.00334445|0.00064237|-0.00008367|-0.00815571|0.00237126|0.04027069|0.00119288|-0.00025390|-0.00183020|-0.00015307|-0.00011322|0.00039732|0.00032492|0.00076959|-0.00030221|0.00015783|0.00025872|0.00057316|0.00041680|-0.00205907|-0.00082146|0.07770606|0.00707257|-0.00298884|-0.03748783|0.00218563|-0.06239673|-0.02031139|-0.00296168|0.00151934|0.02487937|0.00060708|-0.00021473|-0.00015805|-0.00014744|0.00039974|0.00084953|-0.00017691|0.00007859|-0.00018351|-0.00005650|-0.00011340|-0.00005986|0.00014876|-0.00016846|0.00004290|0.00052716|0.00005369|-0.00031746|-0.00160842|0.00066000|0.00959144|-0.00065281|0.00144537|0.00106839|0.00013769|-0.00012712|-0.00046531|-0.00024524|0.00168049|0.00082592|0.00068209|0.00142208|0.00074553|-0.00180603|-0.00716405|-0.00264604|-0.00312389|0.06999224|0.00216908|-0.00091741|-0.01036969|0.05096645|-0.01868698|-0.32349952|0.00268156|-0.00134042|-0.01671938|-0.00064374|0.00033072|-0.00011573|-0.00023806|-0.00064744|-0.00061348|0.00001078|0.00033244|0.00068901|-0.00023341|-0.00009385|0.00002493|0.00019351|-0.00000811|0.00044187|-0.00011946|-0.00008228|0.00144366|0.00125287|-0.00083181|-0.00737798|0.00161887|-0.00084939|0.00084204|-0.00062850|-0.00006025|0.00125529|-0.00063994|-0.00000441|0.00039851|0.00031505|-0.00052299|0.00069484|-0.00058687|-0.00233753|0.00086693|-0.05683222|0.02136546|0.34998468|0.00131168|-0.00137079|-0.00008270|-0.00265190|-0.00609276|-0.01756215|-0.07609583|-0.02203610|-0.06353933|-0.00539934|-0.00856399|-0.01832353|-0.00197054|-0.00223220|0.00101756|-0.00021850|0.00045587|-0.00066536|-0.00029543|-0.00013082|0.00011692|-0.00000525|-0.00008125|-0.00005733|-0.00051458|0.00036039|0.00039014|0.00077842|-0.00038607|-0.00082881|0.00688644|0.01405628|0.03689794|-0.00337737|0.00011430|-0.00015517|0.00007134|0.00023320|0.00023207|-0.00013974|-0.00032482|0.00018915|-0.00002336|0.00054258|0.00051684|-0.00186545|0.00201826|-0.00132396|0.08484030|-0.00024362|0.00138080|0.00145660|0.00595183|0.00730301|0.02638972|-0.02315393|-0.08852064|-0.09028876|-0.00879940|-0.01062367|-0.02516531|-0.00165645|-0.00349940|0.00121593|-0.00038651|0.00078675|-0.00075111|-0.00028670|-0.00024270|0.00012776|-0.00004660|-0.00017896|0.00004539|0.00046396|0.00029278|-0.00028898|-0.00053250|-0.00087732|0.00049574|0.00031231|-0.00322332|-0.01030023|0.00072079|0.00056320|0.00020057|-0.00022684|-0.00005832|0.00002721|-0.00004391|0.00035468|0.00000382|0.00037364|-0.00022587|-0.00037412|0.00344473|-0.00325591|0.00273186|0.02514508|0.09988098|0.00089109|-0.00199096|0.00114612|-0.00419253|-0.00444401|-0.01745683|-0.06438142|-0.08948541|-0.29103861|0.00295383|0.00368667|0.00549262|0.00012485|0.00073118|0.00049477|0.00012847|-0.00005661|0.00001506|-0.00002120|0.00001733|-0.00001380|-0.00000112|0.00003740|-0.00010025|-0.00055438|0.00005300|0.00041624|0.00039289|0.00035097|-0.00098402|0.00159066|-0.00762202|-0.01903895|0.00117479|0.00007562|0.00082084|0.00024522|0.00042456|-0.00019426|0.00004893|-0.00028393|0.00056497|-0.00007529|0.00091373|0.00095248|-0.00249490|0.00225458|-0.00060069|0.06397969|0.09427607|0.31552334|0.00088849|-0.00056923|0.00063202|-0.00252841|-0.00215581|-0.00058320|0.01002650|-0.02086582|-0.00663697|-0.11503038|0.11198526|0.03723457|-0.00978648|0.02630571|0.01174965|0.00068703|0.00096501|-0.00048634|-0.00020120|-0.00042810|0.00012024|0.00082829|0.00002211|-0.00018764|-0.00069279|0.00298421|-0.00057814|-0.00480615|-0.00146183|-0.00394217|0.00172694|-0.00115704|-0.00040438|-0.00016128|0.00023066|0.00002205|0.00006456|0.00013986|0.00000871|-0.00005071|-0.00041292|-0.00007473|-0.00003386|0.00006434|0.00000504|0.00020796|-0.00013928|0.00019710|-0.00151426|-0.00198596|-0.00002625|0.12256565|0.00074670|-0.00046150|0.00079024|-0.00226913|-0.00180179|-0.00085436|0.01195423|-0.01961376|-0.00753754|0.10820466|-0.27277725|-0.07118921|0.00095734|-0.00272601|-0.00148740|0.00043835|-0.00017667|0.00056722|0.00023327|0.00011836|-0.00005553|-0.00025325|-0.00000826|0.00012224|0.00031575|-0.00040522|-0.00020288|0.00043606|0.00006304|0.00141815|0.00199787|0.00123887|-0.00092742|-0.00066705|0.00106390|0.00058157|-0.00003848|0.00002622|-0.00001301|-0.00003202|-0.00040221|-0.00008036|-0.00001973|0.00007783|-0.00001393|0.00016431|-0.00027686|0.00039676|-0.00156475|-0.00212746|0.00065772|-0.11869021|0.29215129|-0.00001381|0.00009036|-0.00022231|0.00003014|0.00105016|-0.00033152|-0.00215074|0.00436218|0.00015096|0.03818485|-0.07518684|-0.08562407|-0.00874511|0.02144561|0.00760481|0.00035296|0.00014651|-0.00008846|-0.00010438|-0.00003599|0.00009290|0.00045369|0.00007039|-0.00020475|-0.00095667|0.00208599|0.00008768|-0.00325908|-0.00005268|-0.00298094|0.00018601|0.00076237|0.00125597|-0.00029571|0.00008737|-0.00006680|0.00001677|0.00003636|0.00002230|-0.00001205|0.00005288|0.00003428|-0.00000843|0.00001731|0.00003898|-0.00004068|0.00012254|-0.00010009|-0.00019016|0.00011173|0.00038663|-0.04049106|0.07751524|0.08661520|0.00036083|-0.00012935|0.00035684|-0.00154463|-0.00066078|-0.00020773|-0.00752882|-0.00251865|0.02211965|-0.07865952|-0.00253427|0.07300951|0.00999332|0.00137736|-0.03216989|0.00266337|-0.00088329|0.00061389|-0.00006074|0.00041777|0.00016982|0.00024158|0.00004071|-0.00015466|-0.00037217|0.00053533|0.00012136|0.00043987|-0.00154308|-0.00029490|-0.00139547|-0.00386514|0.00018030|-0.00096053|0.00037492|0.00034233|0.00001795|0.00009357|0.00001103|-0.00000922|-0.00018664|-0.00008918|0.00001685|-0.00002423|-0.00005540|0.00001894|-0.00002574|0.00012169|0.00116007|0.00057906|0.00002589|-0.00336625|-0.00198853|0.01639568|0.08369322|0.00035164|-0.00014150|0.00051444|-0.00157279|-0.00153994|-0.00035523|-0.00882138|-0.00335209|0.02609883|-0.00187239|-0.06376513|0.02022555|-0.00283184|-0.00008925|0.00647711|-0.00030984|0.00072001|-0.00053033|0.00003950|-0.00018723|-0.00003731|0.00005210|0.00000116|0.00001334|0.00024242|0.00000711|-0.00028772|-0.00069878|0.00047921|0.00091457|-0.00093615|-0.00368656|0.00060054|-0.00084656|0.00081898|0.00050114|0.00000856|0.00004977|-0.00001680|-0.00000957|-0.00021707|-0.00011616|-0.00001051|-0.00006722|-0.00010401|0.00010415|-0.00000045|0.00003113|0.00002781|0.00198025|0.00041576|0.00762920|0.00532708|-0.03243480|0.00816549|0.06384120|-0.00010953|0.00002571|-0.00025229|0.00025076|0.00025166|0.00048828|-0.00142585|-0.00227546|-0.00047649|0.07297589|0.02255392|-0.32147776|0.00577855|0.00008011|-0.02051979|0.00135514|0.00012771|0.00122124|-0.00064437|-0.00011982|0.00044806|0.00026051|-0.00001229|-0.00012478|-0.00064817|0.00063712|0.00057917|0.00082876|-0.00139104|-0.00090407|0.00023860|0.00049313|0.00060259|-0.00009969|0.00014335|0.00008304|0.00001409|0.00000969|0.00002132|-0.00000659|0.00009123|0.00003379|0.00000742|0.00004778|0.00007194|-0.00002897|-0.00015527|0.00015250|-0.00010117|0.00012031|0.00244027|0.00273408|-0.00012027|-0.00889238|-0.07658624|-0.02250429|0.34700292|-0.00001448|0.00011426|-0.00025463|-0.00003885|-0.00128987|-0.00022987|0.00091416|0.00047965|0.00075684|0.00644906|-0.00357403|-0.03048442|-0.07284489|0.01000672|0.06413499|-0.01318389|0.00731600|0.03194417|-0.00129395|-0.00312987|0.00078842|-0.00135086|-0.00010055|0.00220445|0.00093820|-0.00037370|0.00036703|-0.00131010|0.00159849|0.00308485|-0.00011500|-0.00020694|-0.00019464|-0.00008869|0.00010744|0.00018059|0.00000472|0.00001381|-0.00000086|-0.00000081|-0.00001022|0.00002176|-0.00009070|-0.00008652|-0.00000251|0.00030950|-0.00093515|-0.00035534|0.00023711|0.00019371|0.00018329|0.00194407|-0.00015576|0.00080934|-0.00471473|0.00071374|-0.00398639|0.08504823|0.00009462|-0.00013510|0.00008376|0.00153457|0.00129811|-0.00101350|0.00001872|0.00012138|-0.00010235|-0.00152925|0.00222053|0.01539894|0.00786927|-0.06799983|-0.04141294|-0.00425395|0.00612077|0.01703137|-0.00054329|-0.00054737|-0.00016080|0.00005225|-0.00016443|0.00095744|-0.00175395|0.00374223|-0.00008064|0.00839146|-0.00864087|-0.04018103|-0.00013951|0.00013545|-0.00005783|0.00005210|-0.00005843|0.00000029|-0.00004599|0.00003347|0.00010835|0.00000719|0.00001376|-0.00003259|0.00000709|0.00013735|0.00029454|-0.00080555|-0.00056333|0.00053703|0.00010374|-0.00009079|0.00003211|-0.00120483|0.00059714|-0.00008048|0.00287000|0.00022695|0.00196235|-0.01138420|0.07215680|-0.00028779|-0.00016157|0.00070092|0.00071437|0.00084538|-0.00038958|-0.00011577|0.00002374|-0.00010083|0.00438683|-0.00328878|-0.02303210|0.05854228|-0.04637676|-0.29707895|0.00417326|-0.00085877|-0.00420752|-0.00019031|0.00146027|0.00078497|-0.00006757|0.00007629|-0.00032580|0.00025930|-0.00001568|0.00186003|0.00076709|-0.00050760|-0.00696157|-0.00013075|-0.00040521|-0.00024832|-0.00017241|0.00018669|0.00038038|-0.00003926|-0.00009025|-0.00003115|0.00001587|-0.00001428|-0.00002159|0.00010307|0.00031175|0.00009668|-0.00048986|0.00000391|0.00126220|0.00006049|-0.00003607|0.00019938|0.00037994|0.00067254|0.00149979|-0.00443068|0.00074659|-0.00136603|-0.06494388|0.04896135|0.32521613|-0.00079388|0.00012709|0.00014547|0.00050069|-0.00226926|-0.00055492|0.00031160|-0.00017137|0.00010902|0.00227992|0.00048482|0.00000541|0.00553073|-0.03045802|0.00521302|-0.07127122|-0.02323773|0.00829942|0.00666988|0.03408496|-0.00820812|-0.00533697|0.00014801|0.00157647|0.00136136|-0.00024958|0.00011119|-0.00704956|0.00024928|0.00196405|0.00002465|0.00008294|-0.00006183|-0.00004028|0.00004218|0.00001809|-0.00008843|-0.00029084|-0.00007795|0.00002883|-0.00000033|0.00003269|0.00001731|-0.00001290|-0.00004956|0.00004982|0.00005251|0.00000787|-0.00000515|0.00006754|-0.00003011|-0.00039497|0.00028832|0.00001473|-0.00017944|0.00005888|-0.00060807|-0.00041603|0.00022312|0.00087828|0.06756661|-0.00033771|0.00010381|0.00005576|0.00035570|-0.00067821|-0.00016713|-0.00001942|-0.00019637|-0.00006223|0.00040357|0.00072683|0.00047100|0.00159402|-0.00750639|0.00178022|-0.01676994|-0.35133917|0.07376779|-0.00382275|-0.01601216|0.00576891|0.00368275|0.00284805|0.00289801|-0.00028129|0.00009106|-0.00035615|-0.00249248|0.00130922|0.00144598|0.00004516|0.00006094|-0.00009188|-0.00007525|0.00004697|0.00004250|-0.00004776|-0.00013200|-0.00004156|0.00003503|0.00003423|0.00000916|0.00001160|-0.00001720|-0.00003148|-0.00000832|0.00001405|0.00001362|-0.00004473|-0.00000145|-0.00002700|-0.00056145|0.00005854|-0.00025735|-0.00035345|-0.00007183|-0.00051659|-0.00084697|-0.00063750|0.00034642|0.01899482|0.37167860|0.00012218|-0.00000815|-0.00002993|-0.00002130|0.00009084|0.00031862|0.00012583|0.00008924|-0.00010560|0.00035134|0.00002857|0.00059890|-0.00219998|0.00613193|0.00335493|0.00795929|0.07356646|-0.06433354|0.00091812|0.00388747|0.00616810|0.00086552|0.00347908|0.01494562|-0.00017017|-0.00064153|-0.00088216|0.00085541|-0.00106431|0.00050174|-0.00001443|0.00005596|0.00004084|0.00006935|-0.00003794|-0.00006351|0.00001658|0.00004331|0.00000185|-0.00001232|0.00000164|-0.00000159|-0.00000740|-0.00001303|-0.00000579|-0.00002291|0.00002454|-0.00002574|0.00001278|-0.00000803|0.00000640|0.00014939|-0.00005839|0.00006296|0.00006166|-0.00006086|-0.00012431|-0.00040667|-0.00085279|-0.00034925|-0.00728468|-0.08243991|0.04943383|-0.00004866|0.00002225|0.00003377|0.00007045|-0.00003477|-0.00001927|-0.00013815|0.00014526|-0.00025208|-0.00046468|-0.00073190|0.00086740|-0.00126877|0.00498347|-0.00048691|-0.02366731|-0.01574897|0.00654214|-0.30843309|-0.10780958|0.04998272|0.00343521|0.00280863|-0.00088951|0.00083409|0.00041949|-0.00033310|0.00052503|0.00091364|0.00007963|0.00003885|-0.00009079|-0.00005569|-0.00012642|0.00003208|0.00006877|-0.00002999|-0.00003397|-0.00001090|0.00001265|-0.00002492|0.00000171|0.00000111|-0.00000672|-0.00001547|-0.00000265|-0.00000128|-0.00000472|-0.00010025|-0.00010291|-0.00000608|-0.00011811|0.00005462|-0.00005624|0.00002837|-0.00000754|-0.00010937|-0.00069637|-0.00033882|0.00038033|0.00119714|0.00032435|-0.00101653|0.32842319|0.00002703|-0.00000483|0.00003372|0.00007941|0.00021339|-0.00004316|0.00020442|-0.00016069|0.00024291|0.00078157|0.00098578|-0.00060942|0.00265167|-0.00175635|0.00424107|0.02182521|0.01385153|-0.00353636|-0.11237549|-0.12077156|0.02753152|-0.03093331|-0.00349158|0.00532045|-0.00191094|-0.00761372|0.00175429|0.00206294|-0.00087884|0.00135109|-0.00000055|0.00013369|-0.00002727|0.00000461|0.00000275|-0.00001553|-0.00004333|0.00000691|-0.00001396|0.00003182|0.00011922|-0.00001210|0.00000112|0.00000193|-0.00002336|0.00001891|-0.00001948|-0.00004455|0.00005816|0.00010001|-0.00001477|0.00003096|-0.00000872|-0.00000102|-0.00004177|0.00002817|-0.00001726|-0.00040591|-0.00027353|-0.00015401|-0.00037067|0.00083279|-0.00262689|0.11705370|0.11746035|-0.00001461|0.00002828|-0.00006945|0.00014059|-0.00001739|0.00020171|0.00044029|-0.00006553|0.00014859|0.00100148|0.00124846|-0.00048909|0.00035591|0.00266357|0.01403375|-0.00357931|-0.00042993|0.00737556|0.05205992|0.02706929|-0.05842755|0.00755808|0.00233853|0.00222029|0.00077743|0.00375022|0.00050309|-0.00016607|0.00020292|-0.00053863|0.00001720|0.00010485|0.00003490|0.00006386|-0.00003427|-0.00005985|0.00000868|0.00000313|0.00000374|-0.00001604|-0.00002537|0.00000652|0.00000108|-0.00002293|0.00000062|-0.00002467|-0.00000014|-0.00012256|0.00004961|0.00005933|-0.00000760|0.00007601|-0.00006314|-0.00000141|-0.00001632|0.00005574|-0.00017028|-0.00267547|-0.00147697|0.00039011|-0.00076798|-0.00252053|-0.00884607|-0.05514535|-0.03251892|0.04363868|-0.00004809|0.00017594|0.00007711|-0.00045323|0.00164502|-0.00149228|-0.00062088|-0.00022491|0.00022512|-0.00008244|0.00005320|0.00013525|0.00006583|-0.00049379|-0.00060657|0.00065968|-0.00057005|0.00002368|0.00136176|0.00219553|0.00038055|-0.17200078|0.02793931|-0.12873450|-0.02937585|0.00535079|-0.02805761|-0.00453016|-0.00564374|0.00492343|-0.00005297|0.00016072|-0.00024120|-0.00016358|0.00005013|0.00012101|-0.00005957|-0.00009340|-0.00002168|0.00005355|0.00000612|0.00000474|0.00000833|-0.00001655|-0.00003186|0.00002667|-0.00000435|0.00011009|-0.00004604|0.00004613|-0.00005628|-0.00005577|0.00007228|-0.00004167|-0.00000169|0.00001117|-0.00002566|0.00018052|0.00004285|0.00003514|-0.00004805|0.00008404|-0.00013034|0.00048481|0.00067881|0.00003594|0.19432734|0.00003101|0.00005857|-0.00002473|-0.00024078|0.00067610|-0.00033293|-0.00013968|-0.00008460|0.00008904|-0.00004315|0.00021982|-0.00012216|-0.00074126|0.00030983|0.00125617|-0.00287925|-0.00479557|0.00144345|0.02802651|-0.00730488|0.02968295|0.03142630|-0.06726574|0.03996821|-0.01095650|0.00291467|-0.01207873|-0.00162449|-0.00183954|0.00141773|-0.00001721|0.00011246|-0.00005484|-0.00000607|0.00000945|0.00000682|-0.00001265|-0.00000810|0.00000852|0.00001088|0.00002228|-0.00000547|0.00001353|-0.00000691|0.00000643|-0.00001311|0.00000391|0.00003027|0.00002393|0.00004359|-0.00001151|-0.00002149|0.00002512|-0.00001950|-0.00003133|0.00000155|-0.00003271|0.00017958|0.00011057|-0.00004510|0.00090451|-0.00139696|-0.00265951|-0.00093408|0.00110310|-0.00103511|-0.02996902|0.07124520|-0.00001920|-0.00001237|-0.00003190|0.00036159|-0.00026493|0.00062215|0.00018020|0.00001325|-0.00007805|0.00007413|-0.00007016|0.00002133|-0.00006568|-0.00004352|0.00019538|0.00167231|0.00098285|-0.00055370|-0.00430080|0.00127013|-0.00263307|-0.13915115|0.03586856|-0.22103489|0.01301856|-0.00283219|0.01097054|0.00200879|0.00136401|-0.00060605|0.00003888|-0.00006269|0.00002485|-0.00003822|0.00000676|0.00000876|-0.00002112|-0.00000480|0.00000462|0.00000405|0.00000440|0.00000003|0.00001387|0.00000198|0.00001283|-0.00009883|-0.00000514|-0.00000381|-0.00001837|-0.00001347|0.00000620|-0.00001486|0.00000063|0.00001272|0.00001473|-0.00001524|0.00001443|-0.00020675|0.00003394|-0.00001332|-0.00031117|0.00022573|0.00033429|0.00035420|0.00075394|0.00012626|0.14604559|-0.04181794|0.23309865|-0.00002291|0.00003358|0.00005666|-0.00009488|-0.00005038|-0.00027751|-0.00001635|-0.00002460|-0.00008897|0.00000880|0.00023377|-0.00007655|-0.00061412|0.00018627|0.00027177|0.00082423|-0.00012348|0.00011397|0.00191366|0.00467306|0.00097140|-0.08288265|0.04279402|0.05827261|-0.01742648|0.00994291|0.03465528|0.00164735|0.00022683|0.00365132|0.00002638|0.00002166|-0.00002094|-0.00002033|0.00000290|0.00000411|-0.00000129|-0.00003520|-0.00003490|0.00000916|0.00003930|0.00004748|-0.00004254|-0.00001381|-0.00008263|0.00022110|0.00002898|-0.00017030|-0.00003516|0.00003289|-0.00003700|-0.00004311|0.00002546|-0.00004376|-0.00004981|0.00002778|-0.00008320|-0.00003278|-0.00006112|-0.00029243|-0.00009339|0.00007518|-0.00025871|-0.00003817|0.00086691|-0.00008807|0.00923165|-0.01385277|-0.01926408|0.09481735|0.00004741|0.00002928|-0.00007799|0.00005099|0.00016913|0.00029523|0.00003810|-0.00010365|-0.00003144|-0.00015479|0.00033080|-0.00019288|-0.00089578|-0.00054324|-0.00157759|-0.00318733|-0.00369045|0.00174305|0.01492247|-0.02317053|-0.02876118|0.04696872|-0.13894954|-0.12149322|-0.00795759|0.00980723|0.01584720|0.00093729|-0.00083070|0.00027046|0.00000641|0.00007866|0.00001427|0.00004259|0.00000617|-0.00001678|0.00000241|0.00000729|0.00001695|-0.00001071|0.00002263|0.00001580|0.00000810|0.00000444|0.00001435|-0.00006838|-0.00000745|-0.00003594|0.00004621|0.00006238|0.00000268|-0.00004717|0.00001209|-0.00000895|-0.00004265|-0.00003947|0.00003303|0.00057685|0.00040109|-0.00013661|0.00112451|0.00004861|0.00306290|-0.00090079|0.00030364|0.00108447|-0.00280683|0.00489510|0.00473528|-0.04554130|0.15068154|0.00001967|-0.00003167|-0.00005644|0.00000175|-0.00022596|0.00028875|0.00005433|0.00007682|-0.00001320|-0.00000338|-0.00019431|0.00000666|0.00019546|0.00035847|0.00077065|-0.00028980|0.00111933|-0.00032545|-0.00444553|0.00580735|0.01125861|0.06347406|-0.11461146|-0.22818373|0.00866291|0.00132867|-0.00891784|-0.00066951|0.00050707|-0.00077488|-0.00000660|-0.00004181|0.00005330|0.00005761|-0.00001429|-0.00002535|0.00002164|0.00003313|0.00002472|-0.00001460|-0.00005127|-0.00002955|0.00001761|-0.00000176|0.00005683|-0.00012948|0.00003534|0.00001980|0.00001991|-0.00002578|0.00002642|0.00005965|-0.00002904|0.00003626|0.00004120|-0.00000741|0.00003974|-0.00036153|0.00009529|0.00008406|-0.00011982|-0.00016492|-0.00105045|0.00023530|-0.00137457|-0.00013815|0.00783391|-0.01552871|-0.02317046|-0.07761188|0.12372904|0.24797639|-0.00016319|-0.00016750|0.00015373|0.00187664|-0.00043166|-0.00177688|0.00018221|0.00018126|0.00042484|0.00011760|-0.00004147|0.00010571|0.00077589|-0.00085238|-0.00036340|0.00019743|-0.00023649|0.00016280|-0.00066172|0.00056993|-0.00062733|-0.00723307|0.01093606|0.04229556|-0.08343320|0.01067634|0.05496032|0.00673844|-0.00740602|-0.03625033|-0.00005510|0.00004085|0.00006965|0.00000004|-0.00001571|0.00004032|-0.00001680|-0.00003025|0.00004333|0.00002365|-0.00011227|-0.00007943|0.00008406|0.00016590|0.00024212|-0.00090578|0.00006110|0.00118229|0.00015579|-0.00016625|0.00020345|-0.00006919|-0.00000548|0.00007560|0.00000437|-0.00007221|0.00020404|-0.00006550|0.00062969|0.00061802|0.00007921|-0.00000926|0.00009530|0.00003370|-0.00022127|-0.00020058|0.00079825|0.00074262|-0.00042639|-0.00724783|-0.00356691|0.00254047|0.09350074|-0.00035728|0.00013139|-0.00019681|-0.00029982|0.00065271|-0.00125509|-0.00014598|0.00025637|0.00008142|0.00042172|0.00028720|-0.00024474|-0.00103356|0.00104778|0.00203735|-0.00033867|-0.00062316|0.00003135|-0.00110063|0.00019579|0.00134637|-0.00676108|-0.00169025|0.01806518|0.01934738|-0.04269020|-0.12087076|0.00047835|-0.00042161|0.02366542|-0.00001541|-0.00007743|-0.00003581|-0.00010321|-0.00003278|0.00006519|-0.00001124|-0.00007246|0.00004376|-0.00001957|-0.00038592|-0.00020939|0.00013080|-0.00008328|0.00021655|-0.00015994|0.00032812|0.00002781|-0.00006842|-0.00013568|0.00001206|-0.00014519|0.00000984|-0.00015743|-0.00022915|-0.00003178|-0.00026625|0.00072215|-0.00050267|-0.00038214|0.00006194|0.00005628|-0.00027800|0.00010186|-0.00030769|-0.00038505|0.00146935|0.00109317|-0.00006618|0.00040885|0.00047377|-0.00045405|-0.01408866|0.04284818|-0.00004884|-0.00000197|-0.00001118|0.00003429|-0.00018182|0.00064084|0.00005917|-0.00003953|0.00037409|-0.00010043|-0.00039898|0.00051133|0.00147749|-0.00035631|0.00128360|0.00007149|0.00044527|-0.00015114|-0.00058293|0.00017094|-0.00010334|-0.00150981|-0.00599330|-0.00803473|0.05919162|-0.06701583|-0.44761134|0.00482527|-0.00864338|-0.02580793|-0.00005544|0.00007000|0.00002892|0.00002724|-0.00000113|-0.00001949|0.00001201|0.00000836|0.00003910|-0.00003543|-0.00006819|-0.00005817|0.00006989|0.00009990|0.00010237|-0.00100339|-0.00020073|0.00042129|0.00017158|-0.00011810|0.00008788|0.00003827|-0.00002064|0.00007984|0.00025362|-0.00011584|0.00022810|-0.00028463|0.00114491|0.00071269|-0.00004878|-0.00002615|-0.00003955|-0.00006812|-0.00007776|0.00015085|-0.00036581|-0.00030181|0.00210227|0.00152140|0.00136737|0.00157737|-0.05921950|0.07759520|0.47448360|0.00190267|0.00130407|0.00071023|-0.00857241|0.00529623|0.03503174|0.00089888|-0.00031093|0.00038007|0.00011287|0.00049954|0.00059738|0.00029612|-0.00069796|0.00026283|0.00014423|-0.00049675|-0.00127550|-0.00035020|-0.00028119|-0.00026852|0.00146923|-0.00088038|-0.00177688|0.00415864|-0.00167189|-0.03356966|-0.07793679|0.01232000|0.06397021|0.00022300|-0.00030674|-0.00011886|0.00009433|0.00008768|-0.00022249|0.00018941|0.00034266|-0.00033545|-0.00005678|-0.00020639|-0.00005179|-0.00008061|-0.00065433|-0.00090013|-0.00676960|-0.00166628|0.00104272|-0.00052494|0.00013234|-0.00037023|-0.00004598|-0.00011674|-0.00011633|0.00010339|0.00053457|-0.00013642|0.00024018|0.00016392|-0.00012996|0.00009676|0.00005632|-0.00005552|0.00002829|-0.00007584|0.00011270|0.00032306|0.00012503|0.00014055|-0.00004268|0.00041854|0.00042752|-0.00470228|0.00172030|-0.00442407|0.08877726|0.00063745|0.00063577|0.00119729|-0.00449953|0.00255720|0.01446032|0.00046309|0.00014707|-0.00016715|-0.00084164|0.00135468|-0.00119266|0.00936856|-0.00993013|-0.03744295|0.00189213|0.00143445|-0.00059246|-0.00044202|0.00014064|-0.00002852|-0.00113395|0.00063632|-0.00042826|-0.00291638|0.00339173|0.02259251|0.01229601|-0.07003388|-0.04851825|-0.00001382|-0.00011048|-0.00004869|-0.00002675|0.00003590|0.00002672|0.00015488|0.00014988|-0.00009580|0.00001963|-0.00007046|0.00008047|-0.00019915|-0.00000676|-0.00028139|-0.00306416|-0.00026103|0.00063360|0.00013782|0.00024897|-0.00017800|-0.00045743|0.00015758|0.00026833|0.00043073|-0.00042715|0.00082225|0.00047430|-0.00770451|-0.00116542|0.00008602|0.00009851|0.00028219|-0.00009195|0.00015532|-0.00001228|-0.00014221|-0.00013212|-0.00005648|0.00008591|0.00001107|-0.00033857|0.00341140|-0.00035084|0.00266242|-0.01562866|0.07786620|-0.00073503|-0.00054079|0.00029655|0.00252076|-0.00138490|-0.00758866|0.00049389|-0.00003399|-0.00001253|-0.00020917|0.00055719|0.00003978|0.00216888|-0.00190492|-0.00708374|0.00092679|0.00048991|0.00100685|-0.00079567|-0.00000221|0.00055707|0.00196474|0.00007595|-0.00049562|0.00053635|0.00100971|-0.02767397|0.05630351|-0.04707384|-0.30036335|0.00006449|0.00002488|0.00039197|0.00001763|-0.00003801|0.00001245|-0.00006857|0.00011157|0.00051303|0.00002397|0.00001776|0.00000144|0.00017943|0.00078062|0.00080819|0.00117310|0.00014758|0.00115326|0.00034343|-0.00015687|0.00041333|0.00001973|-0.00008841|0.00054484|0.00017857|0.00001920|0.00090028|-0.00007702|-0.00118875|0.00096671|-0.00025357|-0.00012216|0.00007902|-0.00006927|-0.00012310|0.00002923|-0.00014439|0.00015586|0.00057688|-0.00113772|0.00009841|0.00046872|-0.00446517|0.00162746|-0.00099297|-0.05893474|0.04752992|0.33548189|0.00003518|0.00002425|0.00002588|0.00026176|0.00006110|-0.00018010|0.00211902|0.00130268|0.00279790|0.00022691|-0.00021455|-0.00019984|0.00003810|0.00004137|-0.00002781|-0.00001059|-0.00004999|0.00004160|0.00002134|0.00002484|-0.00000905|-0.00004099|0.00000815|0.00003135|0.00011538|-0.00003514|-0.00001203|0.00001923|-0.00010390|0.00003026|0.00339876|0.00021630|0.00020412|-0.34139402|0.08261438|0.17505846|-0.00000491|0.00002030|0.00000895|0.00000594|-0.00002968|-0.00000673|0.00000712|-0.00001422|-0.00003362|-0.00003787|0.00002918|-0.00009340|-0.00065806|0.00016757|0.00030374|-0.00004057|-0.00008809|0.00000611|0.00010088|0.00002256|-0.00004817|-0.00000811|-0.00000012|-0.00002360|0.00000284|0.00000824|-0.00000179|0.00001973|0.00000182|-0.00000431|0.00001765|-0.00000107|0.00000918|0.00000481|-0.00001035|-0.00001088|-0.00001437|0.00001511|-0.00000618|0.00002395|-0.00000028|-0.00002496|0.33579090|0.00000793|0.00005064|-0.00002866|-0.00074324|0.00001718|0.00052305|0.00114514|0.00618125|-0.00040081|0.00094540|-0.00027786|-0.00071335|0.00005349|0.00007628|-0.00006040|0.00002777|-0.00003502|0.00004082|-0.00000497|0.00001301|-0.00000014|0.00004303|0.00003728|-0.00004060|-0.00011945|-0.00011772|0.00004027|0.00009358|0.00026041|-0.00008917|0.00021481|0.00469719|-0.00039442|0.08266661|-0.05235494|-0.04624156|-0.00001491|-0.00004197|-0.00002272|0.00001240|0.00001168|-0.00001143|-0.00002375|-0.00001213|0.00001013|0.00005069|-0.00003979|0.00003265|-0.00042694|0.00006409|0.00017279|-0.00005355|-0.00014117|0.00000968|0.00017311|0.00013527|0.00001189|0.00000300|0.00000277|0.00000331|-0.00002073|-0.00001925|0.00000521|-0.00000036|-0.00001157|-0.00000124|-0.00001651|-0.00001009|0.00000362|-0.00000361|-0.00000991|0.00000508|0.00000861|0.00002514|-0.00000292|-0.00000711|0.00000608|0.00001194|-0.08401044|0.04149318|0.00003630|-0.00000262|0.00002745|0.00085401|-0.00021577|-0.00038894|0.00239553|-0.00050223|0.00531324|0.00007448|-0.00001788|-0.00006607|0.00004295|-0.00000071|0.00008617|-0.00000483|0.00002541|-0.00003876|-0.00001046|-0.00001890|-0.00000588|0.00001410|-0.00001140|0.00002297|0.00001995|0.00006249|-0.00004534|0.00014292|-0.00019267|0.00015179|0.00051680|-0.00016258|0.00387313|0.17499230|-0.04635245|-0.12783769|-0.00000418|-0.00002088|0.00002212|-0.00002787|0.00000681|-0.00001323|0.00001392|-0.00001209|-0.00003397|-0.00004265|0.00003368|-0.00010216|-0.00115008|0.00026476|0.00044206|-0.00000070|0.00001924|-0.00001340|-0.00001277|-0.00002796|-0.00001948|-0.00001114|-0.00000102|-0.00002802|0.00000086|-0.00000007|0.00001038|-0.00000736|0.00000503|0.00000675|-0.00000171|0.00000531|-0.00000692|0.00000265|0.00000209|-0.00000277|-0.00000852|-0.00001342|0.00000570|0.00001061|-0.00000914|-0.00003064|-0.17783509|0.04713697|0.11867150| 161.12045 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 73 74 75 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 36.9157 118.4696 149.3514 185.1510 229.0768 241.8397 266.0909 317.8876 397.1312 417.7664 440.7126 499.6326 544.2082 551.5821 598.2848 618.0744 673.9338 763.2139 787.3490 797.7756 841.7436 872.0727 905.6344 951.4073 961.4272 1014.8555 1035.2105 1068.1812 1093.7872 1120.1172 1122.1294 1146.7733 1182.4098 1201.5996 1214.9819 1235.2854 1257.8295 1275.5611 1303.9147 1324.4900 1352.0469 1372.0311 1408.3038 1426.4247 1448.9814 1477.7397 1490.7215 1508.2113 1521.2617 1533.8554 1551.1611 1562.3925 1568.0545 1637.8324 1640.1092 1644.2742 1647.7602 1655.1949 1868.2259 2405.9483 3142.9484 3174.4915 3193.2767 3198.7861 3202.8299 3215.6482 3233.6420 3236.5478 3258.9313 3279.9844 3284.9722 3325.3047 3350.7971 3663.5692 3733.2273 3.7255 3.2586 3.2451 2.5093 1.9464 2.2085 1.5076 2.2255 2.9252 3.8790 3.8975 2.9564 3.3164 4.0128 3.0551 3.5118 4.1412 1.3870 1.2935 1.3302 2.1735 2.5047 2.5895 1.8218 2.0648 1.9733 2.2647 1.8452 2.4272 1.4682 2.0933 1.9800 2.1823 2.2612 2.0550 2.1193 2.4999 1.5786 1.3469 1.3971 1.3094 1.2659 1.3179 1.3418 1.2734 1.3010 1.3548 1.4498 1.4943 1.4806 1.5483 1.4914 1.4234 1.0877 1.0700 1.0608 1.1373 1.1960 6.6344 5.7418 1.0828 1.0836 1.0684 1.0416 1.0842 1.0769 1.0751 1.0975 1.1014 1.1020 1.1013 1.0857 1.0989 1.1688 1.0748 0.0030 0.0269 0.0426 0.0507 0.0602 0.0761 0.0629 0.1325 0.2718 0.3989 0.4460 0.4348 0.5787 0.7193 0.6443 0.7904 1.1082 0.4760 0.4724 0.4988 0.9073 1.1223 1.2513 0.9716 1.1245 1.1974 1.4299 1.2405 1.7109 1.0854 1.5530 1.5342 1.7976 1.9236 1.7873 1.9054 2.3303 1.5133 1.3493 1.4440 1.4103 1.4040 1.5400 1.6086 1.5752 1.6739 1.7739 1.9431 2.0374 2.0523 2.1949 2.1450 2.0620 1.7191 1.6958 1.6897 1.8194 1.9306 13.6430 19.5827 6.3022 6.4336 6.4187 6.2797 6.5530 6.5606 6.6232 6.7735 6.8917 6.9853 7.0018 7.0736 7.2696 9.2427 8.8256 0.1381 0.0200 0.6581 1.1494 0.9316 1.3603 0.3449 3.5090 4.5155 1.0761 1.1845 2.5798 4.6296 1.8928 3.0061 6.0845 1.8420 25.9823 50.3551 46.5408 27.7191 7.6911 33.0828 13.3411 26.5140 11.0784 20.1853 5.7357 1.1707 0.8404 3.4135 1.5342 6.1066 1.3793 8.2779 11.3723 20.8285 10.9368 1.7245 9.3428 1.1145 5.2626 0.7925 2.2133 10.2330 2.7522 3.8407 6.2198 2.8345 3.6362 6.5853 1.3291 4.7146 1.2160 1.3530 5.8509 11.2513 20.2655 1.1299 4.1400 16.6015 9.8316 62.3805 28.4200 35.9583 19.5707 48.8215 47.7675 54.7710 32.0000 34.9341 13.0179 53.0177 63.2410 0.3722 1.5561 2.8097 2.5637 2.1747 0.1773 6.6690 2.2111 2.8873 2.2036 4.3330 8.2823 4.7472 2.2683 5.7644 5.9795 2.7988 5.5826 9.2620 3.0371 3.4146 1.4160 2.1856 13.6908 3.0359 6.1351 7.2993 2.9926 0.3848 5.9690 4.5838 1.8191 1.9933 2.2718 2.4336 1.0048 9.4324 3.4298 9.6625 3.7912 15.4959 4.6273 5.4461 4.1804 1.1317 2.6003 5.5030 4.2970 8.5082 8.9788 11.8363 2.5613 2.9152 1.1802 24.4376 11.2133 19.3022 4.9875 5.6870 34.2533 160.7734 67.7404 22.9353 133.7064 118.6885 33.5953 23.8233 119.6973 128.2929 59.5871 62.2856 68.8609 86.8964 188.6705 33.8263 49.4707 0.7405 0.7472 0.7492 0.6959 0.7499 0.6997 0.6796 0.7422 0.6697 0.5766 0.3540 0.2239 0.7399 0.6687 0.1621 0.6506 0.5309 0.5974 0.6898 0.7498 0.1476 0.1885 0.1200 0.5045 0.2393 0.7497 0.6319 0.3045 0.3537 0.4749 0.6893 0.7275 0.4211 0.5408 0.3647 0.7150 0.7420 0.7192 0.3451 0.4992 0.7149 0.3551 0.7360 0.6838 0.7169 0.6399 0.5774 0.7286 0.6966 0.6126 0.7415 0.7077 0.7483 0.6328 0.6929 0.7438 0.7308 0.6332 0.2240 0.2917 0.2787 0.4849 0.2068 0.0189 0.5956 0.7197 0.0692 0.5490 0.6605 0.7114 0.5880 0.7053 0.1704 0.2438 0.2916 0.8509 0.8553 0.8566 0.8207 0.8571 0.8233 0.8092 0.8520 0.8022 0.7314 0.5229 0.3659 0.8505 0.8014 0.2790 0.7883 0.6936 0.7479 0.8164 0.8570 0.2572 0.3172 0.2143 0.6707 0.3861 0.8570 0.7744 0.4668 0.5226 0.6439 0.8161 0.8422 0.5926 0.7020 0.5345 0.8338 0.8519 0.8367 0.5131 0.6660 0.8337 0.5241 0.8479 0.8122 0.8351 0.7804 0.7321 0.8430 0.8212 0.7598 0.8516 0.8288 0.8560 0.7751 0.8186 0.8531 0.8445 0.7754 0.3661 0.4517 0.4359 0.6531 0.3428 0.0371 0.7466 0.8370 0.1295 0.7088 0.7955 0.8314 0.7405 0.8272 0.2912 0.3921 0.4516
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 27 6 6 6 6 6 6 6 6 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
997.48540 2753.11580 3445.06955 0.99996 -0.00882 0.00099 0.00883 0.99995 -0.00471 -0.00095 0.00472 0.99999 1 0.08683 0.03146 0.02514 1.80929 0.65553 0.52386 53.11 170.45 214.88 266.39 329.59 347.95 382.85 457.37 571.38 601.07 634.09 718.86 782.99 793.60 860.80 889.27 969.64 1098.09 1132.82 1147.82 1211.08 1254.72 1303.01 1368.86 1383.28 1460.15 1489.44 1536.87 1573.72 1611.60 1614.49 1649.95 1701.22 1728.83 1748.09 1777.30 1809.74 1835.25 1876.04 1905.65 1945.29 1974.05 2026.24 2052.31 2084.76 2126.14 2144.82 2169.98 2188.76 2206.88 2231.77 2247.93 2256.08 2356.48 2359.75 2365.74 2370.76 2381.46 2687.96 3461.62 4522.00 4567.39 4594.41 4602.34 4608.16 4626.60 4652.49 4656.67 4688.88 4719.17 4726.34 4784.37 4821.05 5271.06 5371.28 0.255108 0.265431 0.266375 0.218929 -479.383485 -479.373162 -479.372218 -479.419664 1.591347D-04
MUNgauss RevisionA2.1 retrievium 13-Jun-2022 GDB_13 Smiles: CC1C(CC2C=CCNC12)C#C RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 38.704754 23.661564 12.676109
22.642858 9 6 7 8 1
|36.858105| |12.505454|36.858105| |7.355477|12.179647|36.858105| |5.001386|7.587602|12.140544|36.858105| |5.017267|7.976384|7.818424|12.453430|36.858105| |3.799733|5.079352|4.962450|7.227896|12.658232|36.858105| |3.625326|4.509761|4.053184|5.083242|7.782013|14.402842|36.858105| |4.218144|5.005112|4.014499|4.461494|6.536474|7.599215|12.551664|36.858105| |5.900931|7.478786|5.062230|5.124154|7.676734|6.602698|7.577910|13.033565|53.358707| |7.396043|12.491317|7.942013|8.015421|12.499825|7.695237|6.960025|7.995407|17.926657|36.858105| |5.640433|7.548928|12.950551|7.498756|5.494554|3.875466|3.238444|3.197678|5.329258|5.222571|36.858105| |4.447816|5.350355|7.164470|5.316637|4.251437|3.223820|2.754161|2.718894|4.415993|4.012244|16.035565|36.858105| |17.546488|8.798463|6.653502|4.409112|4.198201|3.242535|3.055753|3.434280|6.167591|5.431017|5.967823|4.928140|0.500000| |17.570001|8.831487|5.404685|4.160179|4.497483|3.590005|3.592925|4.439293|8.705488|6.696133|4.438124|3.707560|0.300875|0.500000| |17.527760|8.795977|6.709880|4.848360|4.670109|3.705507|3.565295|4.084300|7.195777|6.706361|4.955478|3.941827|0.301124|0.301542|0.500000| |8.919152|17.518675|8.787507|6.307073|7.072575|4.667697|4.178992|4.636544|9.419851|8.935122|7.430211|5.687733|0.213659|0.213541|0.173582|0.500000| |7.283472|8.786130|17.554751|8.753454|5.943293|4.290010|3.645078|3.642641|5.998303|6.480645|9.205684|6.036507|0.187524|0.144595|0.214077|0.176429|0.500000| |4.067114|5.709794|8.599713|17.602376|8.671441|6.110517|4.352794|3.746485|5.662292|5.711357|7.366372|5.669499|0.104867|0.096612|0.108250|0.146886|0.184750|0.500000| |4.536809|6.048892|8.710933|17.549018|8.801710|6.806476|4.974639|4.270963|6.258188|6.799985|5.776726|4.374186|0.110749|0.105889|0.131231|0.136353|0.231354|0.302546|0.500000| |4.637979|7.290451|6.847807|8.952182|17.447051|8.979578|6.391853|5.691497|9.437165|8.943224|5.598067|4.513138|0.112331|0.118595|0.114245|0.215637|0.140796|0.220046|0.174864|0.500000| |3.220029|4.142198|4.342892|6.470107|8.494173|17.673890|9.121843|5.462325|6.545920|5.511358|3.569258|3.046441|0.078771|0.083980|0.088215|0.107698|0.106818|0.169796|0.178484|0.194300|0.500000| |3.031884|3.597688|3.335428|4.100728|5.537332|9.136902|17.666742|8.603816|7.468244|5.016943|2.762931|2.405428|0.072665|0.084086|0.083930|0.093959|0.085500|0.102008|0.115040|0.134517|0.219258|0.500000| |3.621206|4.146199|3.372745|3.667425|5.088512|5.861044|8.886121|17.548101|12.477070|5.789885|2.819171|2.461755|0.084598|0.108688|0.095918|0.112515|0.085224|0.089268|0.096698|0.134384|0.127814|0.210897|0.500000| |4.110554|4.523608|3.711224|4.017607|5.300205|6.030663|8.933533|17.507012|12.458578|6.735326|2.946901|2.514726|0.092619|0.120978|0.116166|0.112346|0.097811|0.093528|0.112133|0.125357|0.129986|0.205743|0.304953|0.500000| |5.286209|6.858911|4.740544|4.769332|7.129652|6.021826|6.563424|9.395387|25.855161|9.464687|3.905180|3.311868|0.119382|0.160413|0.125704|0.205364|0.111195|0.112770|0.114454|0.209994|0.126581|0.138192|0.236063|0.183692|0.500000| |6.952931|8.943950|7.087045|7.320928|8.963988|7.031555|6.687914|7.473856|12.695098|17.479769|4.625950|3.602183|0.141530|0.171713|0.206273|0.175297|0.186588|0.144293|0.204599|0.175318|0.146774|0.139763|0.147268|0.205304|0.183554|0.500000| |3.673793|4.190811|5.126925|4.167962|3.500314|2.782881|2.419464|2.389373|3.803961|3.309420|8.486622|18.027394|0.114009|0.088354|0.091621|0.125692|0.126934|0.125579|0.099060|0.104301|0.074156|0.059687|0.061139|0.061666|0.080024|0.083529|0.500000|
479.335472 -2511.466579 924.699118 -69.190463 -1176.622453 696.983856 -479.638596 2.000632 4038000000000001 419180F3F0000000 412975BFE8BA2E8C 40E63B1FFFFFFFFE 3FEFFFFFFFFFFFFE 4160E251E0000001