Version2.5
2022-03-24T16:12:22Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
24-Jan-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC(C#C)C1=CC(C#C)C(C)C1
RHF
6-31G(d)
(6D,7F)
CC(C#C)C1=CC(C#C)C(C)C1
C1[X(C12H14)]
72
C1
208
CC(C#C)C1=CC(C#C)C(C)C1
C#CC1C=C(CC1C)C(C#C)C
CC1CC(=CC1C#C)C(C)C#C
InChIKey=TUSWKXCZZLTAGH-UHFFFAOYSA-N
InChI=1S/C12H14/c1-5-9(3)12-7-10(4)11(6-2)8-12/h1-2,8-11H,7H2,3-4H3
InChI=1/C12H14/c1-5-9(3)12-7-10(4)11(6-2)8-12/h1-2,8-11H,7H2,3-4H3
CC(C#C)C1=CC(C#C)C(C)C1
C01[X(C12H14)]
72
C1
208
CC(C#C)C1=CC(C#C)C(C)C1
CC[C@@H]([C@H]1C[C@H]([C@H](C1)C)CC)C
CC[C@H](C)[C@@H]1C[C@H](C)[C@H](CC)C1
InChIKey=LCDQLYNXTBWMOF-NNYUYHANSA-N
InChI=1S/C12H24/c1-5-9(3)12-7-10(4)11(6-2)8-12/h9-12H,5-8H2,1-4H3/t9-,10-,11+,12+/m0/s1
InChI=1/C12H24/c1-5-9(3)12-7-10(4)11(6-2)8-12/h9-12H,5-8H2,1-4H3/t9-,10-,11+,12+/m0/s1
4.621380504044D+02
-2.353871630660D+03
638.7481280993
-462.4241135
1-A
2398.0823
43
165
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|
-11.26121 -11.25175 -11.23517 -11.23246 -11.22559 -11.22326 -11.22306 -11.22122 -11.22015 -11.21564 -11.21065 -11.20797 -1.16150 -1.09337 -1.02736 -1.01569 -0.99107 -0.95427 -0.91106 -0.86467 -0.79047 -0.73223 -0.70936 -0.70251 -0.67407 -0.64991 -0.62841 -0.59219 -0.58922 -0.56543 -0.55724 -0.54498 -0.53358 -0.51542 -0.49838 -0.48020 -0.47389 -0.45860 -0.38510 -0.38234 -0.37557 -0.37452 -0.34471
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.17037 0.20860 0.21549 0.23701 0.24489 0.25004 0.26968 0.27716 0.27853 0.28066 0.29049 0.30828 0.31939 0.32231 0.32647 0.33196 0.34043 0.34474 0.37748 0.38605 0.40185 0.41762 0.43238 0.43847 0.47177 0.48891 0.51483 0.52717 0.61958 0.62983 0.63273 0.65371 0.68391 0.71626 0.72242 0.72701 0.74520 0.75407 0.75752 0.78699 0.82202 0.83745 0.85835 0.87275 0.87914 0.89092 0.90021 0.91770 0.94038 0.94798 0.96304 0.96766 0.97516 0.98082 1.00733 1.03265 1.04439 1.05025 1.08265 1.09063 1.10604 1.12510 1.13363 1.14194 1.14896 1.16477 1.17098 1.18252 1.18962 1.19393 1.20667 1.21374 1.21780 1.22496 1.24108 1.24994 1.26477 1.28563 1.30916 1.36996 1.40017 1.45342 1.51100 1.54125 1.55286 1.61231 1.61611 1.64584 1.66387 1.70505 1.74880 1.78358 1.80226 1.82413 1.82954 1.83906 1.85062 1.85423 1.90220 1.93068 1.96026 2.01050 2.02607 2.05583 2.07710 2.11154 2.11740 2.16047 2.17768 2.20769 2.21375 2.22644 2.24185 2.26847 2.28535 2.30325 2.31198 2.31785 2.34702 2.35516 2.37742 2.39629 2.40838 2.44843 2.49356 2.51905 2.52958 2.56927 2.60393 2.61338 2.65828 2.66855 2.67090 2.73769 2.74230 2.79158 2.80999 2.87153 2.90666 2.92341 2.95265 3.02155 3.03396 3.06564 3.09620 3.11785 3.17288 3.18871 3.21853 3.36699 3.42167 3.81563 3.81642 4.57893 4.62729 4.65324 4.65807 4.69073 4.74928 4.79089 4.83889 4.97503 5.08058 5.20907 5.26161
14.01593
-0.3768 -0.7533 -0.2581
0.8810
|XX|YY|ZZ|XY|XZ|YZ|
-72.8385 -70.2847 -69.0687 0.7951 0.0934 2.2645
|XX|YY|ZZ|XY|XZ|YZ|
-2.1078 0.4459 1.6619 0.7951 0.0934 2.2645
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-0.0524 5.6421 4.1957 10.6872 11.8767 7.9211 -12.8824 7.5528 8.4006 -1.6448
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2240.0960 -599.4586 -466.4071 35.5579 -3.9752 48.7724 18.2332 -31.0218 20.3645 -407.0861 -418.0189 -172.2334 53.6595 -6.7948 -36.0160
0
|0.62804942|0.05857768|0.56106033|0.00256638|0.00131255|0.65976821|-0.11863513|0.04651072|0.00064878|0.54593145|0.04979742|-0.17660263|0.00532978|0.03128469|0.53774533|-0.00181597|0.00981359|-0.09379090|-0.00355385|-0.03242951|0.65101832|0.01019153|0.00843166|0.01434866|-0.10800809|-0.05212372|-0.05072225|0.33648955|-0.01074120|-0.03186796|-0.02938239|-0.04957085|-0.16399652|-0.08742409|0.35467368|0.73293320|0.00418363|-0.00733236|-0.00117866|-0.04917074|-0.08843279|-0.18092121|0.38396148|0.65630680|0.82926022|-0.00223004|0.00109727|-0.00163036|0.00795776|-0.00042087|-0.00082314|-0.22047138|-0.29352382|-0.31713078|0.30251622|-0.00168172|0.00154301|-0.00084969|-0.00042895|0.00826913|-0.00119241|-0.29340568|-0.54552277|-0.53797837|0.39664173|0.74190500|-0.00340829|0.00150918|-0.00172708|-0.00128496|-0.00133450|0.00600974|-0.31746987|-0.53888384|-0.62976291|0.42815294|0.72868673|0.85693675|-0.02448729|0.00641389|0.00200177|-0.23419530|-0.02186802|0.02592134|-0.01887725|-0.00936854|-0.00811447|0.00156218|0.00224025|0.00315586|0.83392436|0.03515524|0.00913724|-0.00588830|-0.01924217|-0.09056207|0.00855302|-0.02733570|-0.00580364|0.00100959|0.00038733|-0.00010944|-0.00115005|0.00397438|0.26339018|-0.00352297|-0.00078350|0.00164862|0.01521810|0.00928229|-0.10888033|-0.03318060|-0.00456093|0.00353540|0.00031791|-0.00265899|-0.00302863|0.18811819|-0.12411782|0.72940928|-0.00184812|-0.00325809|-0.00025738|-0.02330176|0.00491971|-0.02546236|-0.00401969|0.00083096|0.00137092|-0.00016816|-0.00110931|-0.00117710|-0.37160809|0.04302036|-0.26047770|0.72065320|-0.00092326|-0.00171805|0.00005945|-0.00458210|0.00774390|-0.00388811|-0.00137819|0.00067052|0.00035663|-0.00023838|-0.00052669|-0.00071471|0.04316087|-0.08583131|0.07157854|0.00202032|0.24117646|0.00281820|-0.00048262|-0.00043267|0.00460593|-0.00133170|0.00991086|0.00232683|-0.00030411|-0.00036080|0.00022335|0.00084785|0.00096735|-0.24654665|0.06941746|-0.38126665|0.15924129|-0.20702994|0.88215661|-0.00017659|0.00030147|-0.00007681|0.00017389|-0.00019048|-0.00325948|-0.00046730|-0.00007521|-0.00006293|0.00011194|0.00004706|0.00019527|-0.04167033|-0.00186567|0.00065461|-0.20533282|-0.02261597|0.03156401|0.59886888|-0.00248154|-0.00054283|-0.00013671|-0.00159715|0.01237267|0.00472313|0.00305226|0.00017755|-0.00011154|0.00006912|0.00024347|0.00044193|0.00061941|0.00590507|-0.00058947|-0.02756662|-0.08801537|0.01042984|0.01151489|0.57141925|-0.00163623|-0.00084991|0.00026502|-0.00187912|0.00564728|-0.00264196|0.00013055|0.00012765|0.00044125|-0.00007777|-0.00024327|-0.00023120|-0.01827925|-0.00276713|0.01008559|0.04674975|0.01282210|-0.11267539|0.06613673|0.06030623|0.53655786|0.00045953|-0.00008125|0.00006764|0.00039451|-0.00281602|-0.00148216|-0.00100117|-0.00005010|0.00018275|-0.00005975|-0.00018119|-0.00028647|-0.00243281|0.00076949|0.00273855|-0.02785332|0.03403757|0.00459957|-0.12814861|0.08966476|0.01156129|0.50677248|-0.00018603|-0.00021888|0.00002817|0.00039632|-0.00005276|-0.00072809|-0.00040606|0.00008262|0.00015123|-0.00008293|-0.00026137|-0.00025031|-0.00264534|0.00033066|0.00112526|0.00801818|0.00771885|-0.00270183|0.08479463|-0.23258543|-0.02441921|-0.65340477|1.24189784|-0.00002478|0.00015844|-0.00011901|-0.00031964|0.00064450|0.00065763|0.00037023|-0.00002283|-0.00004250|0.00003282|0.00009805|0.00017622|0.00022642|0.00109758|-0.00148076|0.00842319|-0.01342222|0.00004059|0.00890579|-0.02043643|-0.08917242|-0.07360291|0.12243474|0.13894659|-0.00013109|-0.00018904|-0.00000310|0.00030451|0.00013879|-0.00019840|-0.00015158|0.00004308|0.00009508|-0.00012973|-0.00012477|-0.00013875|0.00005123|0.00005446|0.00095769|0.00160455|0.00082665|-0.00106798|0.00718957|0.00176313|-0.00079207|-0.36367785|0.53923302|0.05836975|0.49405105|0.00019998|0.00021001|-0.00000344|-0.00038044|-0.00007940|0.00050502|0.00034442|-0.00011131|-0.00022226|0.00011517|0.00039479|0.00029284|0.00123123|0.00037502|-0.00162220|-0.00216658|-0.00317456|0.00216643|0.00202687|0.00536256|0.00094391|0.53983063|-0.96908029|-0.09907580|-0.73017738|1.31832822|0.00004205|0.00003329|-0.00000664|-0.00003353|-0.00008270|0.00003859|0.00002608|-0.00002989|-0.00004545|-0.00000163|0.00007466|0.00009349|-0.00001001|-0.00002415|-0.00016305|-0.00015394|-0.00003365|0.00078192|0.00112762|-0.00194422|0.00962423|0.05850581|-0.09908916|-0.05814228|-0.08040430|0.13526895|0.08441316|0.00006245|-0.00030992|0.00003596|0.00039672|-0.00068386|0.00169573|0.00024349|0.00034033|0.00029260|0.00010896|-0.00015224|-0.00051497|-0.03090072|-0.01131751|0.01015930|0.00064845|-0.01627092|0.02639909|-0.09005221|0.00850577|-0.02066289|-0.00382682|0.00948519|-0.01354609|0.00030221|0.00013021|0.00121263|0.56070803|0.00009404|0.00010836|0.00046098|-0.00004421|0.00056817|0.00102329|0.00027651|-0.00008887|-0.00002523|-0.00007375|0.00023902|0.00031331|-0.00769321|-0.00384831|-0.00022713|-0.00561512|-0.00387061|0.00971976|0.00708222|-0.11101898|0.03680039|0.00604700|-0.02476504|0.02590399|0.00042963|0.00079557|-0.00080234|0.00623078|0.65300107|-0.00062998|0.00021668|0.00010708|0.00010271|0.00312248|-0.00695885|-0.00094371|-0.00061431|-0.00030412|0.00001460|0.00015227|0.00032997|0.02767740|0.01019915|0.00653049|0.01266635|0.01312597|-0.02795790|-0.00808951|0.02699437|-0.14959839|-0.00461695|0.00556437|0.01306989|0.00361991|-0.00488296|-0.00298082|-0.05339095|0.04277050|0.55492897|0.00016352|-0.00004388|-0.00003974|0.00000308|-0.00073840|0.00164853|0.00022855|0.00013518|0.00006299|-0.00000751|-0.00002390|-0.00003837|-0.00588644|-0.00079580|-0.00239922|-0.00101140|0.00172334|-0.00282463|0.00943083|-0.00434458|-0.00415101|0.00107640|-0.00004816|-0.00027145|-0.00052570|0.00067908|-0.00008639|-0.16326629|0.00964768|0.06535084|0.60524884|-0.00001285|-0.00013298|-0.00007210|-0.00004767|-0.00021630|0.00076403|0.00007533|0.00011559|0.00008454|-0.00001114|-0.00012468|-0.00012192|-0.00305419|0.00000227|-0.00046608|0.00089403|-0.00140897|0.00464004|-0.01574594|0.00187212|0.01283661|-0.00091123|0.00095607|0.00127601|-0.00009522|-0.00035156|-0.00049804|0.01110521|-0.09902893|-0.01099480|0.00265248|0.65704238|0.00009375|-0.00002373|-0.00003834|-0.00000258|-0.00056801|0.00128294|0.00019456|0.00012570|0.00005267|-0.00006443|-0.00006630|-0.00003481|-0.00425637|-0.00083862|-0.00182502|-0.00153381|0.00208468|-0.00385829|0.02009466|-0.00104925|-0.01950352|0.00061984|0.00074429|-0.00049869|0.00062085|-0.00058546|-0.00127889|0.06681890|-0.01019600|-0.16649462|0.04905841|-0.00079954|0.59711402|0.00090261|-0.00086279|0.00025336|-0.00687758|-0.00945903|0.02688364|0.00022577|-0.00003731|0.00125515|-0.00040292|-0.00006912|0.00020072|-0.12017601|-0.01655241|0.05075935|0.01092161|0.00434562|-0.01581586|-0.01483150|0.00267015|-0.01533269|-0.00081648|0.00010644|-0.00026249|-0.00007882|-0.00011642|-0.00004410|-0.18012607|-0.02961737|-0.03543134|-0.02303853|-0.00768808|-0.00485070|0.53407257|-0.00070311|0.00088870|-0.00099960|-0.00227131|0.00152713|0.00295180|0.00040196|0.00049026|0.00112486|0.00039887|-0.00029496|-0.00034882|-0.01115032|-0.10027740|0.03308998|0.00032699|0.00705782|0.01213922|0.01734016|-0.00028934|0.00601344|0.00092523|0.00132282|0.00095639|0.00009010|-0.00104356|-0.00040554|-0.02955615|-0.10856772|-0.01153053|0.00211644|0.00097279|0.00212864|-0.05436276|0.63930355|0.00002644|-0.00149199|0.00096543|0.00147368|0.00001379|0.00616441|0.00104472|0.00114528|0.00167565|-0.00007554|-0.00074923|-0.00130624|0.03485510|0.03261636|-0.19650041|0.00281628|0.01138348|-0.04140083|-0.02425019|-0.00751124|-0.01895825|0.00135152|0.00047499|-0.00007495|-0.00034446|-0.00001384|-0.00010344|-0.02615551|-0.01201159|-0.09901580|0.02568748|0.00933942|0.01215362|0.05271070|0.00096754|0.62793231|-0.06267240|-0.01420336|0.02752796|0.00254518|0.00852520|-0.01868704|0.00019823|-0.00134173|-0.00009946|-0.00000941|0.00023745|0.00017611|0.00107246|-0.00055297|-0.00107404|-0.00022163|-0.00008408|0.00004173|0.00004808|0.00006155|0.00006148|-0.00001970|0.00001500|0.00001978|0.00002466|-0.00004752|0.00000120|-0.00007221|-0.00014173|-0.00003982|0.00002740|0.00000255|0.00005843|-0.00044555|0.00039853|0.00018388|0.06164915|-0.01349414|-0.11427590|0.11125327|-0.00440794|-0.01490324|0.03061868|-0.00002009|0.00198513|0.00183989|-0.00043124|-0.00009439|-0.00099453|-0.00144871|0.00088851|0.00002704|0.00033718|0.00015661|-0.00006192|-0.00013622|-0.00003674|-0.00003101|0.00003204|0.00001690|-0.00002430|0.00001619|-0.00000260|-0.00001190|0.00014872|0.00022968|-0.00009314|-0.00001301|0.00000824|-0.00003866|0.00035518|-0.00036007|0.00039457|0.01192999|0.12134536|0.02608713|0.11436575|-0.29228994|-0.00051052|-0.00117552|0.00108313|-0.00039798|-0.00035020|0.00110147|0.00027673|0.00031565|0.00039995|0.00015519|0.00060616|-0.00024931|-0.00022340|-0.00009072|0.00020390|0.00012272|0.00001793|-0.00006873|-0.00003551|-0.00002576|0.00004714|-0.00000769|-0.00000692|0.00001186|-0.00010690|-0.00009061|0.00013233|-0.00001615|-0.00003419|0.00001382|-0.00018019|0.00041415|-0.00078455|-0.03086734|-0.12541216|0.31367644|-0.33322988|-0.04647808|0.04737089|-0.01644765|-0.00444649|0.00317488|0.00056711|-0.00094880|-0.00060631|0.00066542|0.00030011|0.00046769|-0.00057480|0.00455743|-0.00102935|-0.00031165|-0.00015819|0.00076063|0.00008890|-0.00036574|-0.00037729|-0.00000964|-0.00012786|0.00004235|-0.00011906|0.00017031|0.00002272|-0.00004774|0.00008253|-0.00008035|0.00002612|-0.00002178|-0.00000977|0.00014831|-0.00006377|-0.00038820|-0.00127147|-0.00083703|0.00091986|0.36040324|-0.05022090|-0.06709384|0.00791697|0.03555750|0.00530969|-0.00720965|0.00068524|0.00187798|0.00026885|-0.00043867|-0.00010931|-0.00005406|0.00136164|-0.00701138|0.00090118|0.00123191|0.00073473|-0.00039257|-0.00001006|0.00056631|0.00051004|-0.00006204|0.00009335|-0.00003607|0.00006911|-0.00008669|-0.00001980|0.00012795|-0.00001483|0.00002066|-0.00000742|0.00005918|-0.00001541|0.00020045|-0.00011006|0.00056634|-0.01628276|-0.00267366|0.00138005|0.05030371|0.06994434|0.04667495|0.00731752|-0.06807521|-0.00206748|-0.00016352|-0.00029070|0.00088168|0.00004150|0.00002844|-0.00034478|0.00009536|-0.00008764|-0.00022378|0.00061814|0.00050607|0.00008595|0.00008985|0.00018256|0.00012115|0.00001603|0.00000898|-0.00002625|-0.00000730|0.00002859|-0.00000306|0.00000115|0.00000206|-0.00007317|-0.00015922|0.00000122|0.00001325|0.00000809|0.00003204|-0.00023859|0.00027715|-0.00027546|0.03435118|0.00500153|-0.00391101|-0.05159630|-0.00920288|0.06465979|-0.09696078|-0.06455951|-0.07353639|0.00602020|0.01283945|0.01487615|-0.00173926|0.00370601|-0.00067315|0.00082399|0.00040647|0.00083100|0.00129020|0.00005888|0.00124188|0.00002858|-0.00001630|-0.00039356|-0.00008299|-0.00000021|0.00007441|0.00004692|0.00004731|-0.00001936|0.00003945|-0.00007390|-0.00000883|-0.00001500|0.00001173|0.00005254|-0.00002478|-0.00001000|-0.00000233|-0.00010632|-0.00003135|0.00007335|0.00155267|0.00397245|0.00355215|-0.01019337|-0.02192065|-0.02727478|0.09855808|-0.06163258|-0.16565669|-0.12244447|-0.01210575|-0.01918935|-0.02404513|0.00453094|-0.00619587|0.00075776|-0.00072703|-0.00041081|-0.00112285|-0.00216533|0.00134763|-0.00044361|0.00046813|0.00057591|0.00055168|0.00014912|-0.00012334|-0.00000359|-0.00000730|-0.00003807|0.00000769|-0.00002058|0.00007106|0.00002041|-0.00001217|0.00003011|-0.00009471|0.00003826|0.00000273|0.00002341|0.00027610|-0.00016119|0.00000642|0.00745176|0.01297310|0.01153042|-0.00197611|-0.00316026|-0.00303617|0.06688635|0.17868590|-0.07172273|-0.12466343|-0.20573915|0.00044953|0.00281217|0.00144860|-0.00048921|-0.00024283|0.00093520|0.00022079|0.00014826|0.00043875|-0.00032997|-0.00001067|-0.00002612|0.00037350|0.00030880|0.00028930|0.00006980|0.00003092|0.00000533|-0.00001312|-0.00000080|0.00000150|-0.00000632|0.00003560|0.00000765|0.00001935|-0.00022620|-0.00004289|0.00003435|0.00005603|0.00001233|0.00022413|0.00017753|-0.00016251|-0.01247138|-0.02131178|-0.02157980|0.00175173|0.00581573|0.00661399|0.08127025|0.13755991|0.21704905|0.00252235|0.00956125|-0.01832425|-0.06388242|-0.01798851|0.03389656|0.00174108|0.00631074|-0.01531149|-0.00015607|-0.00159341|-0.00044854|-0.00802357|-0.01592441|0.03868392|0.00151959|0.00019980|0.00053503|0.00029935|0.00011275|0.00008111|-0.00001433|0.00002593|-0.00005361|-0.00002353|0.00008252|-0.00001605|-0.00044309|-0.00014885|0.00214047|-0.00056925|-0.00026458|-0.00051208|-0.00564309|-0.00061338|-0.00306820|-0.00155119|0.00398301|0.00014638|0.00053788|-0.00089793|-0.00044390|0.00058650|-0.00093707|0.00054084|0.07352187|-0.00358117|-0.01520144|0.03149578|-0.01909002|-0.10560209|0.10300511|0.00394213|0.01094918|-0.02690360|-0.00140033|-0.00201448|-0.00063807|-0.00018114|-0.00182562|0.00525624|0.00067110|-0.00006199|-0.00046257|-0.00010773|-0.00000896|-0.00010379|0.00000352|0.00000927|-0.00002380|-0.00002572|0.00000892|0.00000919|-0.00002243|0.00011562|0.00016146|-0.00008237|-0.00002658|-0.00007459|-0.00041930|0.00102075|-0.00044778|0.00403542|-0.00579799|-0.00046154|-0.00011601|0.00171526|-0.00046577|-0.00124349|0.00116971|-0.00037260|0.01822833|0.11588794|-0.00011507|0.00044858|0.00123726|0.03743892|0.10517610|-0.28725680|0.00079792|0.00549798|-0.02850978|-0.00084800|-0.00180245|0.00059932|0.00178115|0.00222525|-0.00473373|-0.00161379|-0.00069099|0.00090403|0.00031471|-0.00027962|0.00009053|0.00007752|0.00003023|-0.00001876|0.00001018|-0.00006689|0.00002181|-0.00023147|-0.00002104|-0.00035135|0.00014574|-0.00000409|0.00014765|0.00054492|0.00029373|0.00165907|0.00000957|-0.00045993|0.00158256|-0.00063576|0.00010860|0.00013675|-0.00005955|0.00054362|0.00073005|-0.03741842|-0.11054957|0.31215961|-0.00034239|-0.00066483|-0.00075854|0.00557720|-0.00121215|-0.00156198|0.00487617|-0.00041424|-0.00075914|-0.08990271|-0.10069880|-0.10799748|0.00039998|0.00090212|0.00114429|0.00013657|0.00013560|-0.00014785|0.00000151|-0.00015824|-0.00000498|0.00006026|0.00001053|-0.00001149|0.00003670|0.00000639|0.00002249|-0.00004424|0.00000559|0.00003021|-0.00000231|-0.00002449|-0.00000065|0.00002745|-0.00014514|-0.00007095|0.00001141|0.00003625|0.00002077|-0.00003760|0.00002491|0.00004294|0.00010115|-0.00016095|0.00007780|-0.00015962|-0.00025386|-0.00023240|0.07934548|0.00049111|0.00064551|0.00081448|-0.00139035|0.00398933|-0.00289037|-0.00009003|0.00460357|-0.00035570|-0.10090780|-0.20316114|-0.18580256|-0.00015689|-0.00010650|-0.00011865|-0.00002813|-0.00001178|0.00001247|-0.00001353|0.00004158|0.00002871|-0.00000543|0.00002549|0.00000387|0.00002275|-0.00006466|-0.00000553|-0.00003681|-0.00000492|0.00000251|-0.00000040|0.00001612|0.00000841|0.00003520|0.00001611|-0.00000964|-0.00001915|-0.00007176|-0.00000012|0.00002292|-0.00006403|-0.00004699|-0.00011225|0.00018828|0.00001322|-0.00032690|-0.00063079|-0.00051297|0.10250446|0.19463031|-0.00006525|-0.00033805|-0.00026252|-0.00164167|-0.00276817|0.00378405|-0.00071158|-0.00083024|0.00424059|-0.10797210|-0.18543914|-0.23075726|-0.00032405|-0.00033473|-0.00045812|-0.00001460|0.00001810|0.00002749|-0.00003005|0.00002603|0.00000261|0.00000463|0.00000904|-0.00001053|0.00002169|-0.00000115|-0.00001332|0.00001016|-0.00002125|-0.00002117|0.00000527|0.00000939|0.00002011|0.00001015|0.00000837|0.00006309|-0.00000005|0.00002211|-0.00003834|0.00002200|-0.00001120|-0.00000415|0.00006484|-0.00000719|0.00000233|0.00046566|0.00084148|0.00061314|0.11013102|0.18881796|0.22283199|-0.00011136|-0.00005362|0.00001969|0.00170320|0.00107009|-0.00027245|0.00015342|-0.00011884|0.00012238|-0.00002464|0.00007545|0.00008267|0.01120681|0.00795050|-0.02390899|-0.08032546|-0.01890893|0.05234694|0.00252623|-0.00923091|0.02734731|0.00131791|-0.00167753|-0.00020497|-0.00035226|0.00119370|-0.00026594|-0.00636385|0.00010737|0.00148707|0.00113076|-0.00129680|0.00128151|-0.00375917|-0.00082401|-0.00287898|0.00003176|-0.00004849|0.00003373|-0.00004226|0.00002562|-0.00001334|0.00001141|0.00001803|-0.00000582|-0.00037808|-0.00019303|0.00021683|0.00000806|0.00000636|-0.00000564|0.07157807|0.00101742|0.00046804|0.00033157|0.00068691|-0.00606741|-0.00187169|-0.00077772|0.00018931|-0.00043475|-0.00002177|-0.00018229|-0.00015314|-0.00308768|0.00558623|0.00259318|-0.01824716|-0.08027112|0.10244964|0.00107566|0.00070807|0.00349154|-0.00071240|0.00011324|0.00003877|-0.00016508|-0.00001079|0.00010690|-0.00103714|0.00150416|0.00111829|0.00023975|-0.00025855|0.00023001|-0.00152570|0.01179469|0.00350138|-0.00000409|-0.00006604|-0.00003187|0.00015953|-0.00032252|0.00000996|0.00006113|-0.00012555|-0.00004529|0.00016391|0.00026924|0.00016476|0.00001832|-0.00001919|0.00000172|0.02168527|0.06753950|0.00007621|0.00007617|0.00025290|0.00151774|-0.00196702|-0.00035621|-0.00033482|-0.00010498|0.00012439|0.00000275|-0.00001114|0.00006459|0.00939375|0.00822950|-0.01554438|0.04817459|0.09964953|-0.33462143|-0.00257613|0.00153048|-0.00202865|-0.00011723|0.00042846|0.00011451|0.00013958|-0.00063825|0.00004474|-0.00014322|-0.00012978|0.00030782|-0.00014813|0.00026186|-0.00000792|-0.00346926|0.00462834|-0.00024108|0.00012669|-0.00015467|0.00007019|0.00001476|-0.00005671|0.00003015|-0.00000343|0.00005478|-0.00003492|-0.00091487|-0.00028440|0.00084119|0.00002523|0.00001309|-0.00003166|-0.05341208|-0.11180352|0.35236542|-0.00084730|-0.00056674|-0.00001057|-0.00047459|0.00278719|-0.00023091|0.00019063|0.00012636|0.00019841|-0.00010185|-0.00015470|-0.00015013|-0.00405714|-0.00181087|0.00278695|-0.01692855|-0.01805004|-0.02426929|-0.13336172|-0.08415405|-0.09003141|0.01268900|0.01426950|0.01476094|-0.00155930|0.00153579|-0.00060854|-0.00178738|-0.00124420|-0.00130047|0.00016320|0.00051275|-0.00021572|-0.00043149|-0.00099636|-0.00079101|0.00002804|0.00003002|-0.00003113|-0.00021217|0.00029285|0.00000391|0.00003932|-0.00000234|0.00003685|0.00003917|-0.00003515|-0.00002487|0.00000805|0.00002528|0.00001492|0.00091322|0.00035487|0.00084262|0.14602868|-0.00012421|-0.00012997|0.00002996|-0.00003769|0.00038522|-0.00023067|-0.00006722|0.00001064|0.00007977|-0.00001329|-0.00001551|-0.00006741|-0.00079110|-0.00030773|0.00145797|-0.00374698|-0.00140802|-0.00337600|-0.08566867|-0.14979802|-0.10389300|-0.01357136|-0.02764612|-0.02373373|0.00260283|-0.00093218|0.00102646|0.01179655|0.00994522|0.01286105|0.00039396|-0.00022299|-0.00025849|0.00033693|-0.00099743|0.00360479|-0.00001251|0.00003451|-0.00002450|-0.00003953|0.00005541|-0.00002782|0.00002158|-0.00001151|-0.00001079|0.00003428|-0.00000979|-0.00002103|0.00001115|-0.00000477|0.00000278|-0.00020378|0.00001520|0.00024879|0.08690034|0.16855339|0.00038596|0.00022392|-0.00006209|0.00019231|-0.00144253|0.00015855|-0.00012014|-0.00003069|-0.00011599|0.00000596|0.00003503|0.00008397|0.00233398|0.00057191|-0.00166442|0.00704780|0.01072052|0.01392482|-0.09091883|-0.10137062|-0.17141911|-0.00044772|-0.00553759|-0.00234417|0.00013570|-0.00006483|0.00065550|-0.01751326|-0.01748436|-0.01784815|-0.00125220|0.00049993|-0.00023028|0.00035812|0.00383568|-0.00379331|0.00001760|-0.00004698|0.00003935|0.00010264|-0.00013717|0.00003636|-0.00001593|0.00002309|0.00001224|-0.00005290|0.00000847|0.00001791|0.00001082|-0.00000079|-0.00000259|-0.00123652|-0.00034021|0.00013249|0.10101922|0.11072237|0.18056823|-0.00001153|0.00003677|0.00000010|-0.00005577|0.00010781|0.00008842|0.00006683|-0.00000037|0.00000043|0.00003522|-0.00002167|0.00001268|0.00008045|-0.00004390|-0.00023877|0.00062322|-0.00125622|0.00002411|0.00497099|0.00278876|0.00054054|0.00403563|0.00083356|-0.00020287|-0.13707653|0.18503997|0.02071063|-0.00006997|0.00023301|-0.00007466|0.00000442|0.00004519|0.00001840|0.00007475|-0.00000586|0.00002271|-0.00000004|-0.00000769|0.00000693|0.00001745|-0.00000718|0.00000088|-0.00000453|-0.00000622|-0.00000508|-0.00001027|0.00000572|0.00000543|-0.00002645|0.00000715|-0.00001118|0.00000430|0.00006013|0.00001138|-0.00059755|0.00080105|0.00008678|0.12799348|-0.00003033|-0.00001347|-0.00000598|0.00003718|0.00008956|0.00003435|0.00000442|0.00000756|0.00001887|-0.00001864|-0.00004037|-0.00001803|0.00006818|-0.00000024|-0.00007155|0.00048697|-0.00060606|-0.00009279|0.00247920|0.00200299|-0.00043474|0.00053578|0.00383593|-0.00026767|0.18548485|-0.35075047|-0.03505832|-0.00005704|0.00016127|0.00016117|-0.00002881|-0.00004949|-0.00000173|0.00004439|-0.00000688|-0.00000725|0.00000819|-0.00000263|0.00000468|-0.00001883|0.00000785|0.00000256|0.00000719|-0.00000880|-0.00000533|-0.00001424|-0.00000384|0.00000606|-0.00000064|0.00001483|-0.00000100|0.00000189|0.00000774|0.00001006|-0.00037144|0.00040527|0.00001397|-0.18853534|0.34488053|-0.00001260|-0.00001676|0.00000834|0.00002618|0.00000050|-0.00002676|-0.00001515|0.00001100|0.00001151|0.00000328|-0.00002655|-0.00004408|0.00002491|-0.00007238|0.00013770|-0.00025260|0.00053366|-0.00011479|0.00065706|-0.00061653|0.00660426|-0.00046894|-0.00001041|0.00537991|0.02084646|-0.03518355|-0.03503181|0.00041564|-0.00113353|-0.00048996|0.00003796|0.00016491|0.00001196|0.00006506|-0.00003307|0.00004939|-0.00000266|0.00000682|-0.00000835|-0.00000606|0.00000797|-0.00000166|0.00000192|-0.00000810|-0.00000251|0.00001133|-0.00000246|-0.00001236|-0.00001329|0.00000266|0.00000976|0.00002544|-0.00002301|-0.00001464|-0.00054824|0.00077414|0.00004290|-0.02085038|0.03574417|0.02345600|-0.00004455|-0.00011577|0.00002874|-0.00012805|0.00021140|0.00013191|-0.00001394|-0.00001663|-0.00000263|-0.00008426|0.00004688|0.00015403|0.00016415|0.00007863|-0.00174985|-0.00009254|-0.00014569|-0.00003831|-0.00120854|0.01062701|0.00010362|0.00057099|0.00096467|-0.00206020|-0.00026366|0.00036314|0.00020848|-0.06045224|0.01616751|0.00761862|-0.00187990|0.02787535|0.00856705|-0.00065003|-0.03526098|-0.01142771|-0.00002793|-0.00001620|-0.00005508|0.00000011|0.00007526|0.00000023|-0.00002634|0.00004229|0.00007987|-0.00007485|0.00000334|0.00004759|0.00001997|0.00001551|0.00000202|0.00014122|0.00000978|0.00005343|0.00033956|0.00035252|0.00028367|-0.00002665|-0.00005621|0.00011603|0.06954717|-0.00003511|-0.00012492|-0.00008390|-0.00007317|-0.00016249|0.00015992|0.00000761|0.00002708|-0.00000935|-0.00003704|0.00003789|0.00007215|-0.00054720|0.00061101|-0.00072633|0.00077105|0.00060102|0.00076146|0.00231218|-0.01964033|-0.00482604|-0.00009529|-0.00039401|0.00419529|0.00039345|-0.00055862|-0.00046030|0.01571536|-0.31725146|-0.07135630|0.00000570|-0.00113944|-0.00024387|0.00098520|-0.00996464|-0.00335329|-0.00002248|-0.00001977|-0.00003064|0.00001066|0.00006300|0.00001938|-0.00003329|0.00004704|0.00010655|-0.00008985|-0.00000680|0.00002731|0.00002277|-0.00000015|0.00000219|-0.00029063|-0.00004442|0.00019216|0.00066268|0.00184067|-0.00004535|-0.00002290|0.00004820|-0.00012850|-0.01849042|0.34065739|0.00003626|0.00000196|0.00001720|0.00002719|-0.00012105|0.00014426|0.00000107|-0.00002958|-0.00001438|-0.00004238|0.00002032|0.00007628|-0.00010576|0.00061018|-0.00043573|-0.00087506|-0.00007074|0.00013645|-0.00434801|0.03271107|0.00383257|0.00112287|0.00291499|-0.00522780|-0.00099578|0.00116618|0.00080835|0.00733500|-0.07297956|-0.07865464|0.00269672|-0.02848262|-0.00832276|-0.00122764|-0.01271947|-0.00399935|-0.00001282|-0.00001681|-0.00001713|0.00000560|0.00000233|-0.00000817|0.00000026|0.00000822|0.00001539|-0.00008287|0.00000761|0.00003476|0.00001565|0.00000743|-0.00000273|0.00018962|-0.00038699|-0.00014914|-0.00035365|0.00062670|0.00211122|-0.00009159|-0.00007553|0.00018821|-0.00406245|0.07669150|0.09127349|-0.00001834|0.00000839|0.00000982|0.00002571|0.00007364|-0.00006797|-0.00000585|0.00001160|0.00002228|0.00000970|-0.00003398|-0.00005249|0.00025343|-0.00044365|0.00016707|0.00003604|-0.00012607|-0.00022360|0.00046323|0.00005502|-0.00097883|0.00015626|-0.00046954|0.00014469|-0.00015023|-0.00002407|-0.00011813|-0.00207026|0.02725864|0.00772299|-0.06181545|0.02240698|0.00736212|0.00153714|0.00161957|-0.00001315|0.00000255|0.00000835|0.00000538|-0.00001047|-0.00000316|-0.00000388|0.00000916|-0.00001386|-0.00002038|0.00002988|0.00000342|-0.00000639|-0.00001466|-0.00000202|0.00000541|-0.00001648|0.00003568|0.00001121|-0.00002116|0.00002318|-0.00002880|0.00005188|0.00005410|-0.00007213|-0.00368784|0.00034759|0.00455107|0.06201333|0.00001714|0.00000816|0.00000126|-0.00000871|-0.00003542|-0.00005490|-0.00000996|-0.00001667|-0.00002395|0.00000773|0.00003735|0.00004203|0.00012970|0.00023433|0.00024454|-0.00018329|0.00008562|-0.00010439|0.00068568|-0.00004657|0.00007029|0.00015238|-0.00080280|0.00118825|-0.00046938|0.00013315|0.00111616|-0.00007395|-0.00122251|-0.00091633|0.02376530|-0.31932352|-0.08707257|-0.00027172|0.00050079|-0.00016455|-0.00001039|-0.00000363|-0.00000574|0.00001438|-0.00000254|-0.00000248|-0.00000603|0.00000843|0.00001295|0.00002583|0.00000629|-0.00000316|0.00001037|-0.00000380|-0.00000955|0.00010276|-0.00000346|-0.00004461|-0.00004258|0.00002718|0.00004173|0.00002507|0.00000905|0.00000303|0.00036079|0.00151574|0.00003215|-0.02618329|0.34558117|0.00000172|-0.00002295|-0.00000574|0.00000159|-0.00005526|-0.00002789|-0.00001361|0.00000121|-0.00001030|0.00000530|0.00002109|-0.00000508|-0.00018692|0.00021798|0.00016872|0.00009938|0.00038092|0.00019389|-0.00019861|-0.00142712|0.00071810|0.00022582|0.00008563|-0.00114751|-0.00043042|0.00065736|0.00051860|0.00131253|-0.02819783|-0.00832665|0.00781994|-0.08347878|-0.08690549|-0.00144729|0.00031490|0.00048541|-0.00000914|0.00000546|-0.00001073|0.00000699|0.00001032|-0.00000079|-0.00000746|0.00000635|0.00001545|0.00000956|-0.00000106|-0.00001597|0.00000100|-0.00000760|0.00000468|-0.00002971|0.00000537|-0.00002583|-0.00006362|0.00011666|0.00023939|-0.00002908|0.00007924|-0.00006796|0.00460953|-0.00003651|-0.00399048|-0.01160663|0.09388499|0.08990819|-0.00002901|-0.00003068|0.00003024|-0.00000571|0.00007645|-0.00014700|-0.00003256|0.00000153|0.00001612|0.00000492|-0.00000883|-0.00003267|0.00038033|0.00017425|0.00011445|0.00044208|-0.00060983|0.00134741|-0.00401339|0.00118861|0.00300485|-0.00042671|0.00086095|-0.00023454|0.00044891|-0.00032586|-0.00028902|0.00847334|-0.01763357|0.02241325|-0.07798695|0.04172472|-0.05741623|0.00120641|-0.00046860|-0.00046871|-0.00001322|0.00001328|-0.00001455|-0.00000667|0.00001556|-0.00001105|0.00000296|-0.00000695|-0.00000504|0.00006199|0.00001503|-0.00002227|-0.00000448|-0.00000439|0.00000111|-0.00047678|-0.00009737|0.00008777|0.00001736|-0.00008897|0.00055360|-0.00000660|-0.00002647|0.00001642|0.00112819|0.00006928|-0.00113912|-0.00139173|0.00105152|-0.00166035|0.07967764|-0.00001482|-0.00002606|0.00001872|0.00003136|-0.00000834|-0.00000319|-0.00001551|0.00001525|0.00001606|-0.00001473|-0.00000797|-0.00004697|-0.00020258|-0.00013463|0.00009150|-0.00002851|0.00029954|-0.00035825|0.00136630|0.00053262|-0.00085170|-0.00000447|-0.00033858|0.00028976|-0.00028483|0.00023070|0.00051969|-0.00094360|0.00213214|-0.00486344|0.04080527|-0.15274230|0.12617485|0.00007112|0.00019205|0.00014667|0.00000172|0.00001048|-0.00000403|-0.00001320|0.00000738|-0.00000281|0.00000468|-0.00000481|-0.00001081|-0.00000951|-0.00000149|-0.00000826|-0.00000053|-0.00000874|0.00001438|0.00004294|0.00000579|-0.00006452|-0.00013505|-0.00004028|0.00029455|-0.00001083|0.00005097|-0.00003908|-0.00074879|0.00076321|0.00015372|0.00943243|-0.01838251|0.02909224|-0.04710956|0.15944654|0.00006525|0.00009449|-0.00003415|-0.00005781|-0.00010465|0.00011845|0.00006935|-0.00002945|-0.00004140|0.00003902|0.00004302|0.00007735|0.00004935|-0.00017182|-0.00040011|-0.00073530|0.00074923|-0.00130190|0.00522262|-0.00175196|-0.00127201|0.00041496|-0.00085183|0.00030743|-0.00024897|0.00040963|0.00021633|-0.00933667|0.01665077|-0.02102138|-0.05589585|0.12529876|-0.22999056|-0.00081228|-0.00011629|0.00095016|0.00000564|-0.00001224|0.00002662|0.00004192|-0.00003931|0.00001036|-0.00001417|0.00001362|-0.00000221|-0.00002176|-0.00001069|0.00002403|-0.00000830|0.00000312|-0.00001345|0.00061212|0.00014985|-0.00003113|-0.00012926|0.00000296|-0.00019859|0.00000977|-0.00002271|-0.00002769|-0.00071392|-0.00074427|0.00066518|0.00362682|-0.00608583|0.01204243|0.06019236|-0.13998122|0.24894448|0.00003616|-0.00002906|-0.00005723|0.00013867|-0.00026694|0.00060507|0.00004161|0.00005384|0.00003407|-0.00005810|-0.00005503|-0.00002175|-0.00145979|-0.00012809|-0.00111477|-0.00031471|0.00020765|0.00025110|0.00066094|0.00006555|-0.00060455|0.00012275|0.00000622|0.00030558|0.00032588|-0.00011505|-0.00010453|-0.02191965|-0.00866440|-0.01151432|-0.28388641|-0.07752015|-0.08428109|-0.00095989|0.00116942|0.00557099|0.00003453|-0.00001613|0.00001149|-0.00002843|-0.00000064|0.00002068|0.00000794|0.00000770|0.00001212|-0.00024010|-0.00003639|0.00005080|0.00001561|0.00001570|0.00000750|0.00010686|-0.00002944|0.00007394|0.00006370|-0.00014431|0.00072312|-0.00002940|-0.00002183|-0.00001089|0.00076734|0.00082122|-0.00023565|0.00502501|0.00045278|0.00128549|-0.00721991|-0.00193974|-0.00334501|0.30855098|0.00001209|0.00001503|-0.00000426|0.00001275|-0.00001013|-0.00004513|-0.00001028|-0.00001641|-0.00001478|-0.00000884|0.00001505|0.00002564|0.00025434|0.00038723|0.00013259|-0.00009483|-0.00011001|0.00009739|-0.00055177|0.00025843|-0.00011145|-0.00003454|0.00000213|-0.00003475|0.00041202|0.00000798|0.00001503|0.00389118|0.00037575|0.00169844|-0.07759482|-0.08659514|-0.02952387|0.00015544|0.00074238|-0.00110886|0.00000514|-0.00000702|0.00000852|0.00000064|-0.00000958|0.00000344|0.00000027|0.00000280|-0.00000224|0.00001136|-0.00000140|-0.00000407|0.00001002|0.00000196|-0.00000280|0.00001405|-0.00004390|-0.00000746|-0.00006153|0.00000697|0.00007845|-0.00005276|-0.00004889|-0.00000654|0.00004016|0.00035390|0.00074756|-0.03331064|-0.00891370|-0.01218670|0.02113699|0.00819431|0.00646385|0.08597136|0.08498877|-0.00002843|0.00002167|0.00001246|-0.00000634|0.00017390|-0.00048940|-0.00006912|-0.00005342|-0.00003514|0.00001304|0.00003282|0.00003871|0.00173346|0.00030161|0.00083249|-0.00000697|-0.00031704|0.00024049|-0.00057202|0.00053384|0.00130915|0.00003627|0.00023417|-0.00010297|0.00005574|-0.00001904|0.00001215|0.02716491|0.01030106|0.01249464|-0.08629756|-0.03025387|-0.09236523|0.00263143|-0.00099974|-0.00467367|-0.00001685|0.00000609|-0.00000039|0.00000272|-0.00000248|-0.00000636|0.00000257|-0.00000663|-0.00000515|0.00017682|0.00002739|-0.00004853|0.00000897|0.00000012|-0.00001004|-0.00014162|-0.00003429|-0.00000551|-0.00012225|-0.00017376|-0.00016372|-0.00002482|0.00000340|0.00001000|-0.00119389|-0.00003515|0.00120863|-0.00997437|-0.00247541|-0.00435318|-0.02613614|-0.01074225|-0.00938809|0.09238814|0.03333229|0.09544416|-0.00005786|0.00010673|-0.00024969|0.00057590|0.00000634|0.00033967|-0.00049471|0.00000339|0.00018919|0.00001288|-0.00026745|-0.00042916|0.00099753|0.01479436|0.01006191|-0.00106595|-0.00099930|0.00069062|-0.00011800|-0.00009012|-0.00015745|0.00015170|0.00026096|-0.00000061|-0.00002487|0.00013432|0.00012661|0.00380540|-0.02915978|-0.01914925|0.00255814|-0.00059626|-0.00043864|-0.06086664|0.00915586|0.00591431|0.00008794|-0.00005626|0.00018305|-0.00000872|-0.00007260|0.00012418|0.00004205|-0.00007667|-0.00005881|-0.00000533|-0.00029553|-0.00014032|-0.00008882|-0.00005100|0.00002130|0.00045500|-0.00099625|-0.00017831|-0.00008244|0.00070420|-0.00044606|-0.00003428|0.00000272|-0.00003074|-0.00614939|-0.00220574|-0.00269452|-0.00052284|0.00060083|0.00039462|-0.00004037|-0.00003166|0.00021589|0.00041962|0.00027438|-0.00014339|0.06060425|0.00027072|-0.00008908|0.00022713|0.00028610|-0.00036948|-0.00077137|-0.00071552|-0.00052553|-0.00023886|-0.00022423|0.00006602|0.00055316|0.00041738|0.01285752|0.00756697|-0.00012025|0.00033541|0.00170351|-0.00104200|0.00051557|-0.00002009|-0.00006303|-0.00022383|-0.00050221|-0.00006877|0.00018428|0.00014129|0.00028879|-0.00910217|-0.00508545|0.00104430|0.00072872|-0.00015999|0.00750145|-0.22941241|-0.13353860|-0.00010487|0.00004928|-0.00020982|0.00004347|0.00003756|-0.00010256|-0.00001965|0.00002019|0.00003409|0.00020004|-0.00003028|-0.00006533|0.00000849|0.00003451|-0.00002909|0.00026762|-0.00117971|-0.00033573|0.00007629|0.00013967|-0.00018720|0.00001592|0.00000245|0.00001862|-0.00258920|0.00079607|-0.00085684|-0.00057395|0.00050443|0.00046795|-0.00011514|-0.00028919|0.00012801|0.00008795|0.00034743|0.00022512|-0.00644472|0.24708415|-0.00024971|0.00005691|0.00000094|-0.00065552|0.00015991|-0.00087265|0.00012831|-0.00031941|-0.00004080|-0.00031750|0.00039941|0.00063580|0.00012914|-0.02390001|-0.02373123|0.00329820|0.00087066|-0.00202632|0.00029806|-0.00161229|-0.00114959|0.00002303|-0.00032583|-0.00003396|-0.00007693|0.00053879|0.00031456|0.00144206|-0.00532243|-0.00370652|0.00105343|0.00046394|0.00063158|0.00382388|-0.13664079|-0.16431475|0.00003659|-0.00008508|0.00010085|0.00003918|-0.00001083|0.00006359|-0.00004414|0.00012174|0.00004878|0.00009578|0.00024385|0.00011869|0.00004669|0.00001630|0.00001285|-0.00070031|0.00257333|0.00029739|-0.00057974|0.00019422|0.00008248|-0.00003592|-0.00001253|-0.00005441|-0.00061671|0.00000553|0.00011033|-0.00043799|0.00023572|0.00050586|-0.00017140|0.00006056|0.00015234|0.00006760|0.00031934|-0.00002758|-0.00630497|0.14848228|0.17972409|-0.00055391|0.00040078|0.00003407|0.00026408|0.00037633|-0.00097694|0.00006882|-0.00002908|-0.00005638|-0.00000266|0.00001532|0.00002207|0.01296643|-0.01586428|0.00557210|-0.00221002|-0.00029396|0.00355189|-0.00537035|-0.00276958|-0.00082613|0.00043285|-0.00028018|-0.00078652|-0.00011452|0.00034349|0.00013861|-0.01329131|0.02636197|-0.01563564|-0.00016033|0.00000581|-0.00120407|-0.12990653|0.10250999|-0.06179855|-0.00100929|0.00007049|0.00092494|0.00009703|-0.00004769|-0.00000063|-0.00000720|-0.00001778|-0.00003304|0.00031513|0.00017565|-0.00009297|-0.00000229|-0.00000135|-0.00001150|0.00056214|0.00113345|0.00074582|-0.00005728|0.00053108|-0.00122491|-0.00000905|-0.00003522|0.00003599|0.00213200|-0.00018164|0.00028598|0.00011200|-0.00014295|-0.00009061|-0.00019004|-0.00024791|0.00075421|-0.00020121|-0.00048215|0.00051969|-0.00015018|0.00157283|-0.00029110|0.13628570|0.00023013|-0.00038969|0.00059077|0.00047495|-0.00014251|0.00063238|-0.00007045|0.00001008|0.00006870|-0.00012272|0.00012547|-0.00023524|0.00448897|-0.00523464|0.00303898|-0.00183202|-0.00014187|0.00176194|-0.00315220|0.00012764|-0.00104326|0.00000204|0.00000200|-0.00071353|0.00004072|0.00014442|0.00013350|-0.00729232|0.00957819|-0.00773739|0.00047480|-0.00015478|-0.00000388|0.10389833|-0.21434417|0.09624679|0.00015515|0.00061765|-0.00068897|-0.00005424|0.00018667|-0.00028413|0.00000312|-0.00003662|-0.00020899|-0.00013110|0.00007136|-0.00003281|0.00002689|-0.00005537|0.00002002|0.00028490|0.00039375|0.00027957|0.00005115|0.00010498|-0.00038129|-0.00002915|0.00000694|0.00003301|0.00020565|0.00194483|0.00003726|-0.00015432|0.00010546|0.00006614|0.00019805|0.00010393|-0.00008501|0.00010780|0.00005604|-0.00008041|0.01529926|-0.02248158|0.01348673|-0.11310341|0.22940180|0.00017408|0.00035462|-0.00052138|-0.00051888|-0.00038577|0.00069414|0.00018662|-0.00004391|-0.00002334|0.00001991|0.00004703|0.00005667|-0.01917979|0.02300178|-0.01246634|0.00243682|0.00152601|-0.00394332|-0.00110225|0.00107519|-0.00082629|-0.00043480|-0.00027746|-0.00035370|-0.00015436|0.00040073|0.00020072|-0.00263876|0.00508404|-0.00412923|-0.00019422|-0.00049754|-0.00011832|-0.06060817|0.09447213|-0.11649394|0.00066274|-0.00042033|0.00046868|-0.00001719|-0.00032090|0.00032020|0.00001177|-0.00001667|-0.00003066|-0.00011451|-0.00025429|0.00002891|-0.00001084|0.00000654|0.00001319|-0.00068893|-0.00164152|-0.00155328|-0.00020301|0.00006862|-0.00026301|0.00002514|-0.00000336|-0.00001297|-0.00008407|-0.00015363|0.00020000|-0.00002410|0.00009037|0.00009287|-0.00002950|0.00010383|0.00018750|-0.00011789|0.00013036|0.00007208|0.01216058|-0.01744501|0.01315766|0.07044361|-0.10490086|0.12524315|
158.10955
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|
37.1539 77.5115 95.1141 135.8397 171.6036 197.3515 227.3309 250.8826 262.0325 309.3703 356.2907 387.0092 435.6357 454.7753 525.3436 550.1213 615.1330 641.0401 693.2947 754.0398 789.9820 798.5090 806.5961 808.0886 870.0090 889.9191 940.0161 968.9552 1003.7837 1023.6931 1048.7009 1076.8074 1102.6719 1149.1050 1182.5049 1194.8302 1228.0611 1262.4121 1290.8709 1331.8192 1382.8250 1406.7663 1449.4069 1454.3705 1461.7657 1492.6177 1499.0379 1521.9634 1558.0681 1569.5721 1638.2446 1639.0679 1641.7249 1644.0258 1646.9499 1883.3442 2403.3492 2408.5709 3196.3398 3204.0488 3206.6364 3216.3493 3220.2813 3222.3755 3244.5280 3258.9891 3286.1788 3286.7227 3293.0839 3377.2026 3663.7326 3664.2112
3.9677 3.9260 2.8002 3.5113 3.4046 3.1665 2.7971 1.1589 1.0593 2.4890 3.4355 3.4482 2.9241 4.1899 4.0563 3.2265 2.7705 3.4630 3.4648 3.3426 1.3032 1.3158 1.3306 1.3196 3.5247 3.5559 2.2041 2.0707 1.7201 1.5041 2.0013 1.8267 1.9052 1.9725 2.3306 1.6565 1.9858 1.9602 1.3831 1.5996 1.4071 1.5958 1.3361 1.5769 1.4974 1.4408 1.4305 1.6690 1.2276 1.3030 1.0805 1.0452 1.0470 1.0514 1.0686 7.3925 5.7214 5.7081 1.0770 1.0562 1.0541 1.0388 1.0847 1.0817 1.0998 1.1028 1.1016 1.1044 1.1036 1.0957 1.1690 1.1697
0.0032 0.0139 0.0149 0.0382 0.0591 0.0727 0.0852 0.0430 0.0429 0.1404 0.2570 0.3043 0.3270 0.5106 0.6596 0.5753 0.6177 0.8384 0.9812 1.1198 0.4792 0.4943 0.5101 0.5077 1.5719 1.6592 1.1475 1.1454 1.0211 0.9287 1.2968 1.2479 1.3648 1.5346 1.9201 1.3933 1.7645 1.8405 1.3579 1.6717 1.5853 1.8606 1.6538 1.9652 1.8851 1.8913 1.8939 2.2778 1.7558 1.8913 1.7086 1.6544 1.6627 1.6743 1.7078 15.4491 19.4709 19.5102 6.4831 6.3886 6.3863 6.3318 6.6276 6.6179 6.8212 6.9007 7.0092 7.0291 7.0515 7.3633 9.2450 9.2534
0.0232 0.1410 0.0742 0.2171 0.2029 0.6091 0.1353 0.2699 0.0925 0.4086 0.9580 7.9408 1.3968 2.6603 2.2773 3.2733 15.7842 7.5254 8.8609 1.3367 50.8729 44.0244 38.4825 53.4239 0.2166 3.5609 3.1321 2.3315 19.5463 0.8576 5.5152 0.9231 6.5759 2.1193 2.0732 3.5035 1.6275 5.6889 1.7862 1.1407 13.4812 1.1130 0.9533 1.7715 9.4838 15.3524 6.8690 6.5845 1.1117 2.0600 0.6087 4.3603 3.5811 3.9609 1.8239 3.4023 1.5895 0.2693 14.0463 16.7823 45.5206 24.8773 39.2748 11.0848 47.2983 42.1213 37.7472 45.3978 37.3496 15.7878 50.4442 63.4405
3.6420 2.2767 2.8983 5.2027 5.0386 3.3754 5.2829 1.2053 0.2722 2.2549 5.5802 7.9611 5.7718 2.4993 3.2591 2.5347 3.4359 5.3259 6.7879 6.4368 3.1074 2.9819 3.3196 3.8325 19.0266 5.9081 2.0197 6.6279 5.7594 1.6102 1.6095 9.0109 5.8381 3.8355 7.0350 2.2929 5.4274 4.8279 3.0906 8.1154 14.1514 11.8951 2.3185 8.9821 4.4913 4.5443 1.9271 4.0912 1.3366 1.2026 9.3585 18.1795 9.6892 10.1612 22.7813 50.9224 129.7059 118.5951 47.6630 23.0481 97.6462 103.0725 177.0268 90.0979 85.9210 79.9938 42.0384 89.7781 54.4603 91.8909 28.1616 38.6490
0.7453 0.7153 0.7274 0.7205 0.7256 0.7500 0.6639 0.5148 0.6650 0.6938 0.7411 0.6820 0.4422 0.3232 0.6746 0.3788 0.6193 0.4401 0.2372 0.7315 0.6134 0.7220 0.7487 0.6230 0.1213 0.0783 0.5124 0.5751 0.7117 0.3958 0.7460 0.7425 0.6633 0.5229 0.6256 0.7062 0.5993 0.3397 0.3749 0.7017 0.5588 0.7256 0.7384 0.7472 0.1453 0.5942 0.5739 0.5623 0.4260 0.7181 0.7000 0.7325 0.7110 0.7324 0.7460 0.2652 0.2958 0.2567 0.7107 0.4875 0.0315 0.0583 0.2014 0.2382 0.2238 0.7498 0.6998 0.7202 0.6910 0.3209 0.3851 0.1694
0.8540 0.8340 0.8422 0.8375 0.8410 0.8571 0.7980 0.6797 0.7988 0.8192 0.8513 0.8110 0.6133 0.4885 0.8057 0.5495 0.7649 0.6112 0.3834 0.8449 0.7604 0.8385 0.8563 0.7677 0.2164 0.1452 0.6776 0.7302 0.8316 0.5671 0.8545 0.8522 0.7976 0.6867 0.7697 0.8278 0.7494 0.5072 0.5454 0.8247 0.7170 0.8410 0.8495 0.8553 0.2537 0.7455 0.7292 0.7198 0.5975 0.8360 0.8235 0.8456 0.8311 0.8456 0.8545 0.4192 0.4565 0.4085 0.8309 0.6555 0.0610 0.1102 0.3352 0.3847 0.3657 0.8570 0.8234 0.8373 0.8172 0.4859 0.5561 0.2897
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26
6 6 6 6 6 6 6 6 6 6 6 6 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 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
1191.49473 3236.36487 3418.95707
0.99983 0.00080 0.01834 -0.00045 0.99982 -0.01900 -0.01835 0.01899 0.99965
1
0.07269 0.02676 0.02533
1.51469 0.55764 0.52786
53.46 111.52 136.85 195.44 246.90 283.94 327.08 360.96 377.01 445.11 512.62 556.82 626.78 654.32 755.85 791.50 885.04 922.31 997.50 1084.90 1136.61 1148.88 1160.51 1162.66 1251.75 1280.40 1352.47 1394.11 1444.22 1472.87 1508.85 1549.29 1586.50 1653.31 1701.36 1719.09 1766.91 1816.33 1857.28 1916.19 1989.58 2024.02 2085.37 2092.51 2103.15 2147.54 2156.78 2189.77 2241.71 2258.26 2357.07 2358.25 2362.08 2365.39 2369.59 2709.71 3457.88 3465.40 4598.82 4609.91 4613.63 4627.61 4633.27 4636.28 4668.15 4688.96 4728.08 4728.86 4738.01 4859.04 5271.29 5271.98
0.236899
0.248790
0.249734
0.198670
-462.187215
-462.175324
-462.174379
-462.225444
1.712728D-04
MUNgauss
RevisionA2.1
retrievium
24-Mar-2022
GDB_13 Smiles: CC(C#C)C1=CC(C#C)C(C)C1
RHF
6-31G(d)
(6D,10F)
C1
158.109551
|X|Y|Z|
39.742324 21.404663 18.986003
25.277361
5
|36.858105|
|12.372399|36.858105|
|7.681963|12.885473|36.858105|
|5.428979|7.146283|16.044132|36.858105|
|7.524431|12.590699|7.723232|5.428012|36.858105|
|5.401702|7.562705|5.353696|4.162505|14.433493|36.858105|
|4.045949|4.976480|4.065268|3.418599|8.067081|12.558916|36.858105|
|3.278737|4.086103|3.656803|3.232169|5.775610|7.724920|12.893463|36.858105|
|2.801282|3.444215|3.243268|2.977781|4.450931|5.440868|7.147687|16.037895|36.858105|
|4.293824|4.955823|4.198152|3.570949|7.960699|7.976722|12.224668|7.436995|5.261405|36.858105|
|3.294466|3.688193|3.409525|3.087320|5.068196|5.062167|7.267806|6.431026|5.169611|12.500809|36.858105|
|5.747872|7.146717|6.109793|4.918334|12.583594|8.140909|7.784693|5.751289|4.463735|12.367697|7.374498|36.858105|
|17.581396|8.736983|6.902655|5.277433|6.760984|4.800111|3.891901|3.161715|2.709213|4.461797|3.491319|6.196348|0.500000|
|17.574040|8.779936|7.008131|5.354618|5.494067|4.303900|3.338514|2.828670|2.484283|3.465033|2.791830|4.424603|0.301778|0.500000|
|17.567011|8.801886|5.577064|4.217291|6.904908|5.554588|4.171515|3.275686|2.767278|4.307658|3.251001|5.251154|0.300627|0.300372|0.500000|
|8.903405|17.548397|9.163921|6.017271|9.011936|7.291397|4.647805|3.946191|3.386055|4.247716|3.249187|5.406298|0.173432|0.214498|0.214038|0.500000|
|4.240227|5.117509|8.488785|18.026221|4.235302|3.439613|2.957168|2.877071|2.722096|3.097304|2.792403|4.054649|0.117617|0.119116|0.095713|0.126632|0.500000|
|4.934776|6.698887|4.829981|3.827219|8.933871|17.713474|8.368901|6.464082|4.986451|5.577287|4.005233|5.634595|0.116818|0.114964|0.145066|0.211771|0.089025|0.500000|
|3.623688|4.172765|3.404600|2.907004|6.000376|8.781608|17.539354|9.178625|6.034939|8.720135|6.129569|5.727241|0.096558|0.084527|0.107991|0.111868|0.070934|0.202073|0.500000|
|2.465880|2.982459|2.893009|2.728984|3.647284|4.247803|5.118350|8.487238|18.027036|4.127498|4.235871|3.665985|0.066428|0.061901|0.067313|0.082236|0.070821|0.112281|0.126923|0.500000|
|4.363086|4.617300|3.786128|3.212774|6.786507|6.814532|8.988377|5.625664|4.228750|17.530941|8.937603|8.954901|0.127653|0.097096|0.127805|0.111089|0.077775|0.141995|0.231676|0.095785|0.500000|
|3.091106|3.576610|3.454919|3.207969|4.793723|4.775867|6.527218|6.923351|5.996732|8.781779|17.579900|6.672834|0.089936|0.074027|0.082947|0.088367|0.081703|0.107156|0.147151|0.138020|0.173729|0.500000|
|3.225980|3.463789|3.269503|3.007907|4.497572|4.230272|5.376133|4.740336|4.029341|8.837670|17.538187|6.702585|0.098225|0.076428|0.087650|0.083590|0.076403|0.095392|0.132075|0.096230|0.215309|0.301174|0.500000|
|2.896455|3.181468|2.912686|2.653021|4.216626|4.475068|6.617321|6.118496|5.075369|8.786385|17.545058|5.412119|0.083924|0.069235|0.081232|0.080275|0.067347|0.102862|0.175668|0.117205|0.213192|0.301792|0.301616|0.500000|
|4.835845|6.213414|6.322065|5.496474|8.886057|6.459052|6.388559|5.624184|4.646711|8.691497|7.020761|17.515609|0.144106|0.110142|0.118765|0.135295|0.128378|0.134681|0.132600|0.108261|0.175128|0.205463|0.179744|0.141055|0.500000|
|6.221077|6.538504|5.743346|4.737008|8.714626|5.969936|5.672463|4.380544|3.580350|8.704388|6.243205|17.546276|0.212334|0.131308|0.154894|0.135152|0.109962|0.126488|0.129584|0.084720|0.225517|0.151660|0.180657|0.132671|0.303280|0.500000|
462.138090
-2353.871859
857.852430
-67.290947
-1101.172287
638.748174
-462.424113
2.000619
400FFFFFFFFFFFF5
4190BD09D8000000
4128E9BB4D653595
4076C00000000000
C000000000000000
40BA480000000000