Version2.5
2022-04-05T18:27:36Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
09-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC#CC12CC(=C)CC1C2C=C
RHF
6-31G(d)
(6D,7F)
CC#CC12CC(=C)CC1C2C=C
C1[X(C12H14)]
72
C1
208
CC#CC12CC(=C)CC1C2C=C
C=CC1C2C1(C#CC)CC(=C)C2
CC#CC12CC(=C)CC1C2C=C
InChIKey=JNWRIFXLVABYLQ-UHFFFAOYSA-N
InChI=1S/C12H14/c1-4-6-12-8-9(3)7-11(12)10(12)5-2/h5,10-11H,2-3,7-8H2,1H3
InChI=1/C12H14/c1-4-6-12-8-9(3)7-11(12)10(12)5-2/h5,10-11H,2-3,7-8H2,1H3
CC#CC12CC(=C)CC1C2C=C
C01[X(C12H14)]
72
C1
208
CC#CC12CC(=C)CC1C2C=C
CCC[C@@]12C[C@H](C[C@H]2[C@H]1CC)C
CCC[C@]12C[C@@H](C)C[C@H]1[C@H]2CC
InChIKey=AAVNGWAUCPIJOB-WHOHXGKFSA-N
InChI=1S/C12H22/c1-4-6-12-8-9(3)7-11(12)10(12)5-2/h9-11H,4-8H2,1-3H3/t9-,10+,11-,12+/m0/s1
InChI=1/C12H22/c1-4-6-12-8-9(3)7-11(12)10(12)5-2/h9-11H,4-8H2,1-3H3/t9-,10+,11-,12+/m0/s1
4.621624333206D+02
-2.361259768650D+03
642.4969973577
-462.4435512
1-A
2477.9943
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|
-11.25338 -11.24031 -11.23690 -11.23592 -11.23407 -11.22805 -11.22786 -11.22738 -11.21472 -11.21322 -11.21080 -11.20943 -1.19695 -1.07761 -1.05186 -1.03232 -0.98611 -0.94364 -0.93603 -0.83756 -0.78775 -0.74739 -0.73234 -0.69154 -0.64485 -0.62067 -0.60309 -0.60230 -0.58424 -0.58376 -0.57943 -0.57239 -0.56660 -0.53034 -0.51351 -0.48035 -0.46902 -0.45563 -0.44080 -0.37312 -0.35142 -0.34329 -0.32393
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.16935 0.17505 0.22303 0.23691 0.24808 0.25776 0.26717 0.28331 0.28817 0.30046 0.30455 0.32298 0.33589 0.34088 0.34229 0.34769 0.35678 0.36228 0.38043 0.39725 0.40003 0.41735 0.44128 0.46772 0.49719 0.50954 0.52560 0.54215 0.56278 0.57906 0.61082 0.67265 0.70247 0.73227 0.74589 0.75363 0.77145 0.79112 0.80492 0.81358 0.83117 0.84315 0.84490 0.85476 0.86531 0.88137 0.89021 0.90520 0.91467 0.94219 0.95480 0.98226 0.99796 1.00850 1.02815 1.03399 1.06356 1.07725 1.09853 1.11641 1.12771 1.12895 1.13687 1.14580 1.14940 1.15638 1.16551 1.18369 1.19372 1.20162 1.21296 1.22051 1.23039 1.23253 1.24524 1.24548 1.26996 1.30518 1.36058 1.36653 1.40474 1.44174 1.47270 1.47827 1.54049 1.58864 1.60901 1.62690 1.66145 1.70543 1.72722 1.74901 1.79985 1.81807 1.82917 1.84351 1.85981 1.89187 1.92268 1.93872 1.95938 2.01084 2.03811 2.07005 2.08275 2.09802 2.10057 2.14742 2.21844 2.23211 2.25186 2.27020 2.28538 2.31680 2.33107 2.34252 2.34903 2.37726 2.38611 2.43796 2.45619 2.46830 2.50401 2.52393 2.53053 2.54874 2.57702 2.60448 2.61433 2.63091 2.66021 2.69657 2.70165 2.73240 2.76707 2.80057 2.83303 2.87139 2.89453 2.95442 2.98744 3.00398 3.03862 3.09606 3.14017 3.20172 3.24610 3.29991 3.32205 3.34276 3.40035 3.46536 3.95602 4.53830 4.55386 4.59692 4.60668 4.72198 4.73187 4.78070 4.92479 4.98083 5.08080 5.08441 5.38383
13.42272
-0.4616 -0.2888 0.3813
0.6648
|XX|YY|ZZ|XY|XZ|YZ|
-64.9655 -72.8568 -71.7377 -0.8434 -0.4960 0.3164
|XX|YY|ZZ|XY|XZ|YZ|
4.8879 -3.0034 -1.8844 -0.8434 -0.4960 0.3164
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-41.0335 11.3529 1.6106 -2.2433 -3.8197 -3.7564 1.3990 -5.7176 -0.5637 -4.1406
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1879.1090 -944.8190 -327.9861 -3.0844 10.2504 16.0259 -5.8465 -2.3371 5.0175 -511.1451 -407.0528 -219.1527 -6.8499 -15.0497 -9.7768
1
|0.58403941|0.00522492|0.62072241|0.00022996|-0.00000602|0.62129099|-0.31124699|0.02482591|0.00363363|1.63188297|0.02553844|-0.08170608|0.00116894|-0.16875106|0.13299068|0.00360283|0.00108332|-0.07897625|-0.02195853|-0.00003572|0.11479060|-0.00120339|0.00235084|-0.00015492|-1.25352125|0.13368973|0.01680995|1.63687877|0.00105726|0.00683581|-0.00067671|0.13395160|-0.06789123|-0.00208793|-0.17231918|0.14379968|-0.00001759|-0.00106119|0.00720264|0.01649944|-0.00193899|-0.05361130|-0.01992445|-0.00599711|0.11856829|0.00154289|-0.00064646|0.00089048|-0.00988867|0.00245741|0.00040557|-0.32048636|0.03094220|-0.00386924|0.70301450|0.00089701|0.00565146|-0.00017130|-0.00087202|0.00812230|0.00068631|0.03927937|-0.08007600|0.00528146|-0.03486950|0.45187948|-0.00061120|0.00067354|0.00600497|0.00437863|-0.00035542|0.00836198|-0.00792560|0.00605140|-0.07893142|-0.04426963|-0.13558409|0.45673913|0.00009734|-0.00036286|0.00074917|0.00011263|-0.00048290|0.00037584|-0.01805050|0.02414896|-0.02274264|-0.11063046|0.02957605|-0.03231204|0.56213449|0.00040363|0.00007962|0.00018805|-0.00343627|-0.00044829|0.00078079|0.00752977|-0.00119839|0.00027740|0.03004654|-0.14891082|0.05859689|0.06815684|0.56929829|-0.00047605|0.00022023|0.00007033|0.00296939|0.00065762|-0.00013014|-0.00260463|-0.00465857|0.00457431|-0.02477211|0.05313497|-0.13169663|-0.00012053|0.02189869|0.66487516|-0.00012825|-0.00013389|-0.00017774|0.00010010|-0.00006996|0.00023622|-0.00090595|0.00262391|-0.00008079|-0.02354943|0.01330485|-0.00359586|-0.18584788|0.03412498|0.04471571|0.75753820|-0.00000709|0.00003907|-0.00007956|0.00042874|0.00032988|-0.00020465|0.00118064|-0.00285971|0.00265049|0.02883226|-0.01023496|-0.00473281|0.02796574|-0.10207346|-0.01105885|-0.29825615|0.42749520|0.00015175|0.00000956|0.00011887|-0.00051361|-0.00003378|0.00020459|-0.00147267|0.00331258|-0.00454705|-0.01507541|0.00516981|0.00707405|0.05207467|-0.01853194|-0.12618955|0.12508435|-0.18330562|0.61766831|0.00014541|-0.00003784|0.00000978|-0.00022855|-0.00001695|-0.00002189|-0.00031140|0.00161791|-0.00101236|-0.00332972|0.00015849|0.00260323|-0.02128167|0.01579640|-0.01257306|-0.41467080|0.21832214|-0.16637614|0.77060882|-0.00008352|-0.00000025|-0.00000257|0.00015585|0.00002054|-0.00001116|0.00000064|-0.00029890|0.00013273|0.00080518|0.00040297|-0.00015783|0.00861467|0.00255863|0.00376461|0.21818669|-0.21199528|0.13183544|-0.31391640|0.34458526|-0.00005344|-0.00000823|-0.00003066|0.00013099|0.00001734|-0.00001634|0.00048937|-0.00103656|0.00146940|0.00394352|-0.00166353|-0.00303606|0.01224986|-0.00802775|0.01459206|-0.16622446|0.13181294|-0.23669761|0.02289198|-0.19604748|0.73838005|0.00006575|-0.00008954|-0.00004953|-0.00064629|-0.00009374|-0.00040381|0.00007579|0.00179815|0.00395464|-0.02837525|0.02037327|0.01246914|-0.00154611|-0.00009408|0.02636981|-0.09863146|0.00310737|0.00027595|0.00671704|0.00786798|-0.02730847|0.64778308|0.00027802|-0.00000172|0.00003705|-0.00102045|0.00003240|-0.00014498|-0.00025423|0.00021128|0.00321075|-0.00584188|0.00525348|-0.00533315|0.00417528|0.00888916|-0.00167125|-0.00102144|-0.10260431|0.04050389|0.00020415|0.00209967|0.01784386|0.04358986|0.57152074|-0.00007392|0.00011615|0.00003659|0.00057421|0.00011256|0.00029056|-0.00093217|-0.00104401|-0.00270362|0.01417809|-0.01259107|-0.00248470|0.01150632|0.00564297|-0.02106282|0.00669457|0.03215409|-0.20958229|-0.00216218|0.00631618|-0.01312152|-0.04266433|0.04945330|0.57661997|-0.00032562|0.00008341|-0.00093885|0.00276214|-0.00119223|-0.00084871|-0.02131077|0.00958095|0.03125953|-0.10415503|0.00077979|0.05664403|0.00387368|-0.00793687|-0.00248450|-0.00785260|0.01045119|-0.01307783|-0.00052235|0.00021172|0.00112648|-0.15919669|0.07555773|-0.01453410|0.49186725|-0.00059450|0.00087226|-0.00042573|0.00299507|0.00047107|0.00052680|-0.00801691|-0.00564820|-0.00252021|0.03266461|-0.03494916|-0.01030889|-0.00213679|0.00357655|0.02469103|0.01191317|-0.01140487|0.01017685|-0.00149154|0.00027014|0.00122630|0.06792666|-0.15853637|0.00249614|-0.15215227|0.46645012|0.00047888|-0.00035384|-0.00022270|-0.00379107|-0.00011121|-0.00074980|0.00525678|0.00542247|0.00760147|0.08253411|0.03470349|-0.18460971|-0.00221235|-0.00137929|-0.03329831|-0.02486770|0.02985733|-0.00822419|0.00249860|0.00093345|-0.00676258|-0.00617047|0.00035803|-0.09788915|0.10220526|0.03327508|0.75111446|0.00006183|0.00106107|-0.00030959|0.00187976|0.00074347|0.00093153|-0.02630574|-0.03252732|-0.00408879|-0.12165978|-0.04610794|0.01243248|0.01044747|0.01065476|0.00749638|0.00140690|-0.00020109|-0.00074240|-0.00063896|-0.00007288|0.00028192|0.01245084|0.02377599|0.01078631|-0.06406448|0.00468187|-0.04655198|0.57362998|-0.00029282|-0.00013134|-0.00021846|0.00347827|-0.00133612|-0.00006289|-0.00491000|0.00591755|0.00441574|-0.07800967|-0.15444157|0.06520553|-0.00993677|-0.01914987|-0.00564378|0.00084536|-0.00024322|0.00030145|-0.00006066|0.00007118|-0.00000287|-0.00993040|-0.01955034|-0.00722717|0.02769695|-0.16945689|-0.11464828|-0.03830753|0.71719611|0.00070336|-0.00077559|0.00039744|-0.00402469|0.00146565|0.00082091|0.01212382|-0.00145165|-0.00547518|-0.01595809|0.02392552|-0.04478197|0.01079280|0.02133806|0.00271140|-0.00082796|0.00000524|0.00238213|0.00036366|-0.00003815|-0.00101056|0.00714757|0.00047487|0.00078145|-0.02168859|-0.06838132|-0.13023407|0.19150622|0.00494045|0.39476500|-0.00016201|0.00004499|-0.00000599|0.00013175|0.00006633|0.00015624|-0.00003413|-0.00092347|-0.00078200|-0.01442811|-0.00903453|-0.01213818|0.00264598|0.00167200|0.00065149|0.00090099|-0.00205221|0.00088816|-0.00135795|-0.00106382|-0.00115277|0.00142718|-0.00062794|0.00050400|0.00967860|-0.01095469|0.00787508|-0.21160919|-0.01562310|-0.08588393|0.54202103|0.00007631|-0.00008518|0.00019564|-0.00104819|0.00070571|0.00002208|0.00220520|-0.00145572|-0.00165658|-0.01756830|-0.01190629|-0.01428953|-0.00040659|0.00195569|0.00031642|-0.00026114|-0.00304822|-0.00012618|-0.00004985|0.00017820|-0.00006374|0.00009343|0.00209822|-0.00054648|-0.01967374|-0.00971360|-0.00771652|-0.02831609|-0.11732275|-0.02172795|0.01281267|0.99754048|-0.00041528|0.00001039|0.00005594|0.00134190|-0.00043678|-0.00026582|0.00070031|0.00518122|0.00168336|0.01702732|-0.00729509|0.01085244|-0.00007153|-0.00172121|0.00076988|0.00098046|-0.00135127|-0.00009290|-0.00112858|-0.00064841|-0.00016650|0.00127974|0.00249232|0.00215924|-0.02334826|-0.00427133|-0.01205459|-0.08559979|-0.01313814|-0.13446170|0.23056796|0.05364766|0.32272513|0.00019469|-0.00004350|0.00002617|-0.00055486|0.00022055|0.00005085|0.00060361|-0.00103571|-0.00039980|-0.00255878|0.00018430|-0.00118530|-0.00076382|0.00051539|-0.00021520|-0.00058250|0.00075210|-0.00021625|0.00084278|0.00041650|0.00050866|-0.00061865|0.00035259|-0.00037914|-0.00260510|0.00216463|-0.00202997|-0.00431573|-0.03713140|-0.01078207|-0.13949514|-0.10218643|-0.05223332|0.57620666|0.00003289|0.00000318|-0.00003326|0.00013660|-0.00010004|0.00001156|-0.00066581|-0.00021356|-0.00001206|0.00189679|0.00353985|0.00099276|0.00005871|-0.00020016|-0.00034199|0.00026048|-0.00043898|0.00016264|-0.00038145|-0.00024381|-0.00023288|-0.00025448|-0.00022654|0.00018589|0.00139127|0.00307214|0.00025611|-0.01081221|-0.01207339|-0.00707564|-0.10026712|-0.61997952|-0.09331989|0.04366490|0.97127592|0.00010600|-0.00002540|-0.00002476|-0.00033297|0.00014773|0.00010101|0.00002795|-0.00096872|-0.00029147|-0.00146074|0.00180108|-0.00068559|-0.00039147|0.00018528|-0.00035095|-0.00021424|0.00043280|-0.00035861|0.00048584|0.00025019|0.00033886|-0.00029861|0.00030050|-0.00037503|-0.00128551|0.00008499|-0.00098511|-0.00936730|-0.02445914|0.00203194|-0.05222783|-0.09443413|-0.10237305|0.27848899|0.07367574|0.31240469|-0.07665663|0.05791673|-0.04580765|-0.01597149|0.03189272|-0.02487855|-0.00164731|-0.00121937|0.00142087|0.00051369|-0.00098168|0.00080774|-0.00010079|-0.00014828|0.00026517|0.00005032|0.00002053|-0.00014289|-0.00008723|0.00002888|0.00005521|-0.00005571|-0.00012056|0.00003262|-0.00019038|-0.00000096|-0.00015256|-0.00043699|0.00014726|-0.00007818|0.00006417|-0.00001301|0.00023167|-0.00008971|-0.00001297|-0.00006474|0.08516088|0.05729309|-0.22312895|0.13140504|0.00381673|-0.00031952|-0.00118541|-0.00089406|0.00046757|0.00034873|0.00011435|0.00016354|-0.00003778|-0.00004605|0.00000877|-0.00007795|-0.00000645|0.00001112|0.00002136|0.00002062|-0.00000625|-0.00001136|-0.00000184|-0.00000022|-0.00001351|-0.00006477|-0.00004673|0.00007572|0.00012274|-0.00001935|0.00012879|-0.00000204|0.00001124|-0.00010053|0.00003052|0.00000926|0.00001390|-0.06502892|0.23753654|-0.04533858|0.13130977|-0.16037635|-0.00141481|-0.00421674|0.00231663|0.00084948|0.00032709|0.00042065|-0.00008595|0.00018339|0.00004599|-0.00002926|-0.00003908|-0.00001432|0.00003430|0.00000168|-0.00000215|-0.00001131|0.00000034|-0.00000420|-0.00002955|-0.00005262|0.00000924|-0.00005322|0.00009312|-0.00000497|0.00014317|0.00003466|-0.00000372|0.00003396|-0.00000911|-0.00002270|-0.00001334|0.00000859|-0.00001034|0.05043388|-0.14517977|0.16806540|-0.08363946|0.01744830|0.08292111|-0.01867196|0.00830695|0.03806890|-0.00067724|0.00000696|-0.00166180|-0.00038172|-0.00017697|-0.00078010|-0.00036523|-0.00029078|0.00020307|0.00006330|0.00007586|-0.00011873|-0.00006456|0.00003242|0.00002424|-0.00005402|-0.00022345|0.00004215|0.00029130|0.00050525|-0.00023636|-0.00010754|0.00007596|-0.00041501|0.00010324|-0.00007655|0.00019865|-0.00009829|-0.00002993|-0.00009101|0.00381230|-0.00384013|-0.00966283|0.09334880|0.01721805|-0.06846818|-0.05373947|0.00272761|-0.00184600|-0.00284702|-0.00038616|0.00076973|0.00013610|0.00032580|0.00024320|-0.00014613|-0.00009579|0.00006473|-0.00001036|0.00000299|0.00000693|-0.00003821|-0.00001217|-0.00000677|0.00001294|0.00000275|0.00003001|-0.00002521|-0.00009432|-0.00017398|0.00005997|0.00009207|-0.00002139|0.00020745|-0.00000599|0.00005186|-0.00007812|0.00002458|0.00000742|0.00001112|-0.01046479|0.00792229|0.02762940|-0.02037933|0.06636579|0.08213350|-0.05353767|-0.30834264|0.00258034|0.00103930|0.00619926|-0.00129223|-0.00002307|-0.00006138|0.00008835|-0.00005045|-0.00019310|0.00003031|0.00004550|-0.00005407|-0.00000074|-0.00000841|0.00001832|0.00002125|-0.00000748|-0.00000391|0.00000026|0.00001698|0.00000547|-0.00007604|-0.00002107|0.00004832|0.00003601|-0.00000346|0.00005138|-0.00002945|-0.00000901|-0.00004315|0.00002115|0.00000795|0.00002252|0.00595348|-0.00494628|-0.01949918|-0.09173536|0.05922260|0.33138723|-0.11294863|-0.10755082|-0.04098677|-0.02472673|-0.03241764|-0.01231414|0.00021625|0.00154800|0.00026481|-0.00036119|0.00070770|0.00095650|-0.00021581|-0.00017799|0.00033829|-0.00003459|0.00006196|-0.00006173|-0.00006093|0.00004939|0.00002701|-0.00008280|-0.00017006|0.00008107|-0.00003303|0.00058919|-0.00027478|0.00010585|0.00011147|-0.00065985|0.00005120|-0.00005516|0.00029074|-0.00010716|-0.00002318|-0.00006624|0.00572855|0.00846715|0.00514610|0.00660317|0.01101932|0.00223705|0.12599820|-0.10683590|-0.26054319|-0.07774082|0.00162203|0.01009610|0.00414009|0.00110473|-0.00036629|-0.00034328|-0.00002595|-0.00022165|-0.00020991|-0.00003413|-0.00000146|0.00003539|0.00001842|0.00000758|-0.00003283|-0.00001402|0.00000726|0.00001410|0.00001369|-0.00000007|-0.00001019|0.00002638|-0.00006835|-0.00001217|0.00002164|0.00001054|0.00005736|-0.00000639|0.00001565|-0.00000639|0.00000326|-0.00000243|0.00001768|-0.01204029|-0.02259899|-0.01008439|-0.00153534|-0.00490471|-0.00171599|0.11768350|0.27855287|-0.04067185|-0.07783505|-0.08699618|-0.00026931|0.00326897|0.00012890|0.00061115|-0.00041041|0.00064213|-0.00025605|-0.00013825|0.00024638|0.00006479|-0.00007159|-0.00003962|0.00002701|-0.00000186|0.00004559|0.00001457|0.00000487|-0.00001781|-0.00002497|-0.00006022|0.00002553|-0.00004811|0.00015345|-0.00001255|0.00009074|0.00004132|-0.00007915|0.00001821|-0.00004037|-0.00000986|-0.00000887|0.00000603|0.00000265|0.01202750|0.01954027|0.00907022|-0.01667561|-0.03041577|-0.00956739|0.04510105|0.08591791|0.08657478|-0.00006617|-0.00000188|-0.00003556|0.00017433|-0.00008168|-0.00001288|0.00092334|0.00125490|0.00020214|0.01111992|0.01463245|-0.00113246|-0.17131494|-0.14445270|0.00557973|-0.02244130|-0.02244490|0.00002356|0.00029237|0.00094521|0.00244809|-0.00099506|0.00063106|0.00032106|-0.00017279|-0.00026039|0.00080892|-0.00142783|0.00232500|-0.00215133|-0.00057544|0.00006148|-0.00016439|0.00019153|0.00002559|0.00013563|0.00003569|-0.00000546|0.00000060|0.00002730|-0.00000355|-0.00000308|0.00002139|0.00000892|-0.00000115|0.18606855|0.00007690|-0.00001875|-0.00005781|0.00103282|0.00040692|-0.00021097|-0.00170562|0.00096306|-0.00057116|-0.01734104|-0.02312303|0.00150079|-0.13682137|-0.22387691|0.00543875|0.00898469|0.01326538|0.00101740|0.00129413|0.00021797|-0.00040281|-0.00031564|-0.00078006|0.00006500|-0.00027497|0.00052493|-0.00042065|0.00424093|-0.00210201|0.00259581|0.00096120|0.00049175|0.00003976|-0.00019002|-0.00007767|-0.00011496|-0.00009655|0.00002208|-0.00000357|0.00000196|-0.00003273|0.00001682|0.00001075|-0.00001379|0.00003878|0.14989177|0.24431816|-0.00004200|0.00003070|0.00001613|-0.00037656|-0.00021780|-0.00007434|0.00101639|-0.00042432|0.00093382|0.01477615|0.01975445|-0.00087387|0.00625505|0.00616177|-0.06049478|0.00991828|0.01286016|0.00058488|-0.00044182|0.00014040|0.00024264|-0.00026630|-0.00130100|-0.00126582|0.00010050|-0.00106977|0.00127723|-0.00305284|0.00216184|-0.00159774|-0.00056183|-0.00014192|-0.00007998|0.00018416|0.00008774|0.00022878|0.00004212|-0.00000892|-0.00000876|0.00004252|-0.00001552|-0.00001357|0.00000888|0.00000448|-0.00000261|-0.00564119|-0.00956001|0.05934240|0.00003997|-0.00002339|-0.00003375|-0.00039792|0.00012460|0.00029887|0.00069662|0.00002966|-0.00026157|-0.00091171|-0.00474863|-0.01450130|-0.06467067|-0.01299084|-0.04107189|0.00602204|0.01078106|0.03183387|0.00050711|-0.00124327|0.00037779|-0.00440175|0.00061798|0.00173577|-0.00275213|0.00113684|-0.00059923|0.00046690|-0.00047800|0.00220391|0.00048575|0.00026610|-0.00026147|0.00006471|0.00007032|0.00002889|-0.00002355|0.00001004|0.00001531|-0.00005285|0.00001543|0.00001271|-0.00000916|-0.00000384|0.00001213|-0.00249048|-0.00781496|-0.02336641|0.06674863|-0.00003950|-0.00000860|-0.00004450|0.00054747|-0.00002170|-0.00023058|-0.00099508|0.00001175|0.00023866|0.00264593|0.01055053|0.02773356|-0.01277467|-0.09170030|-0.09133489|-0.00331067|-0.00254096|-0.00791787|0.00075784|0.00089661|-0.00022281|0.00179912|-0.00072551|0.00037210|0.00302445|-0.00216818|0.00490272|-0.00053774|0.00247560|-0.00229432|-0.00006131|-0.00003337|0.00023662|-0.00011394|-0.00009592|-0.00028870|0.00000981|0.00000276|0.00001167|0.00003845|0.00000721|-0.00000528|0.00001683|-0.00000079|0.00000106|-0.00420868|-0.00882596|-0.02840379|0.01460614|0.09281354|0.00007004|0.00000754|0.00002250|-0.00059242|0.00000168|0.00017671|0.00049389|0.00052653|-0.00055472|-0.00168221|-0.00499141|-0.01691565|-0.03920766|-0.08938439|-0.30719163|-0.00177596|-0.00326210|-0.01153623|-0.00064348|0.00117822|0.00084479|0.00078085|0.00004686|-0.00040033|-0.00224710|0.00076321|-0.00182183|0.00028306|-0.00063167|0.00146270|-0.00025118|0.00066158|-0.00041740|0.00033560|0.00008335|0.00046452|-0.00003787|-0.00000177|-0.00000291|-0.00009470|0.00000585|0.00001797|-0.00002865|-0.00000258|0.00000049|-0.00045195|-0.00061832|0.00320336|0.04335056|0.09569626|0.33297224|0.00000176|0.00000262|-0.00000544|-0.00000206|0.00000415|0.00000091|0.00004639|-0.00009790|0.00013271|0.00022143|-0.00035684|-0.00009674|-0.00072512|-0.00353424|-0.00103446|0.00765316|0.00834532|-0.02951939|-0.06606372|0.00431634|0.02458718|-0.00156169|0.00654408|0.00212396|0.00029374|0.00044907|-0.00178855|0.00010441|0.00000818|-0.00019385|0.00002874|-0.00006146|0.00003928|-0.00001295|0.00002070|-0.00000071|0.00000284|-0.00000246|0.00000161|-0.00000405|0.00000451|0.00000032|-0.00000477|0.00000087|-0.00000404|-0.00083917|0.00007741|0.00015379|0.00026921|0.00017605|-0.00019620|0.05789058|-0.00000122|0.00000612|-0.00000591|0.00002789|0.00000449|-0.00001100|0.00002415|-0.00002966|0.00005392|0.00019047|-0.00013667|-0.00051185|-0.00417000|-0.00571474|-0.00085531|-0.00119859|0.00100031|0.01881987|0.00625706|-0.07045586|0.08232491|0.00631123|0.00955243|0.00346504|0.00005419|0.00035794|-0.00023306|0.00001110|-0.00000615|0.00006081|0.00027590|-0.00013485|0.00004236|-0.00007430|0.00001130|-0.00007970|-0.00000159|0.00000108|0.00000247|0.00000897|-0.00000096|-0.00000135|-0.00000180|-0.00000207|0.00000154|-0.00122053|0.00023488|0.00042503|0.00081883|-0.00039456|-0.00126253|-0.00818865|0.06077085|0.00003413|-0.00000356|-0.00000848|-0.00004504|0.00000435|-0.00000082|0.00005597|-0.00000067|0.00013664|0.00006509|-0.00011088|-0.00005892|-0.00028463|-0.00285271|0.00042844|0.00341807|0.00404571|-0.01201991|0.01988808|0.08478362|-0.35073732|-0.00092171|0.00407595|0.00300725|0.00027173|-0.00004562|-0.00105099|0.00009491|0.00000448|-0.00022895|-0.00008344|0.00002103|0.00005194|0.00000334|0.00002061|0.00004190|-0.00000987|0.00000074|-0.00000131|-0.00001665|0.00000552|0.00000551|-0.00001801|-0.00000102|-0.00000522|-0.00089318|0.00028399|0.00024029|-0.00049495|0.00031842|0.00031314|-0.02083773|-0.09502313|0.37034796|0.00006114|0.00000155|0.00002179|-0.00009674|-0.00001146|-0.00000656|-0.00014477|0.00038670|-0.00049907|-0.00108644|0.00007698|0.00110379|0.00240107|0.00658632|-0.00294391|-0.01890839|0.00696208|0.01718889|-0.27395692|0.07258603|0.12835290|-0.00022668|-0.00416129|-0.00054843|-0.00010370|-0.00022504|0.00027416|-0.00016257|0.00000472|0.00024726|0.00001247|0.00001170|-0.00008097|0.00003184|0.00002997|-0.00001906|-0.00003189|0.00000711|-0.00000460|-0.00003001|-0.00000302|0.00000627|-0.00002800|-0.00000783|0.00000221|0.00070458|-0.00052911|-0.00031142|-0.00019092|0.00005144|0.00051194|0.00267304|0.00043704|-0.00014354|0.28917386|-0.00001681|0.00000769|0.00001892|-0.00003801|-0.00002319|0.00000319|0.00003024|-0.00022978|0.00005658|-0.00013962|0.00045307|0.00009987|0.00587484|0.00944844|0.00425685|0.01614515|0.00135733|-0.00973359|0.07123385|-0.06746367|-0.02937004|-0.00257075|-0.00574061|-0.00349224|-0.00028856|-0.00010916|0.00047800|0.00008797|0.00000849|-0.00003263|0.00015824|-0.00011966|0.00020455|-0.00010174|0.00001477|-0.00002831|0.00001470|-0.00000519|0.00000042|0.00000114|0.00000345|-0.00000414|0.00000486|0.00000186|-0.00000597|0.00230921|-0.00090665|-0.00084335|-0.00097184|0.00010408|0.00073231|-0.00793313|0.00586042|0.00462769|-0.08292450|0.05751117|0.00000035|-0.00000795|0.00000068|-0.00006543|-0.00001291|0.00000698|-0.00005826|0.00020951|-0.00014364|-0.00084752|0.00040446|0.00058615|0.00009393|0.00411962|-0.00092281|-0.01577644|0.00520673|0.01401097|0.13307493|-0.03218794|-0.14543126|-0.00122753|-0.00197504|-0.00003466|-0.00002278|-0.00026356|0.00023671|-0.00000814|0.00000505|0.00007543|0.00004129|-0.00005784|0.00005093|-0.00002805|0.00000891|-0.00000052|-0.00000171|-0.00000045|0.00000248|-0.00000292|0.00000126|0.00000020|-0.00000671|0.00000027|0.00000058|0.00046736|-0.00025468|-0.00025206|-0.00041409|0.00030682|0.00052358|0.02634860|-0.00856709|-0.01096100|-0.14147118|0.03322751|0.14210788|0.00000395|-0.00000390|-0.00001042|-0.00006200|-0.00005270|-0.00000281|0.00014469|0.00010854|-0.00008938|0.00137784|-0.00113859|-0.00057472|-0.00115611|-0.00094690|-0.00021591|-0.00049808|0.00083087|-0.00172533|0.00110834|0.00058217|-0.00087772|-0.07857794|-0.05804175|-0.04128861|0.00795917|0.02398180|0.01840187|-0.00354496|0.00320614|-0.00179292|-0.00053813|-0.00007357|-0.00057842|0.00033505|0.00009787|0.00012776|0.00000242|0.00000263|0.00000554|0.00000642|-0.00000087|-0.00000278|-0.00002005|-0.00000204|0.00000496|-0.00000735|-0.00010203|0.00040227|0.00014903|-0.00010814|-0.00001261|0.00003028|0.00037294|0.00005250|-0.00030227|-0.00021595|-0.00013865|0.08030274|-0.00006636|0.00000713|0.00001075|0.00019776|0.00002825|0.00004879|-0.00022147|-0.00001547|-0.00016230|-0.00043826|0.00061283|-0.00033315|-0.00001624|-0.00074939|-0.00034712|0.00517235|0.01338835|0.00813296|0.00022069|0.00022767|0.00131063|-0.05609489|-0.21752527|-0.12448329|-0.00765815|-0.02243617|-0.01734959|0.00441779|-0.00224470|0.00283718|0.00042990|0.00049521|0.00083420|-0.00017476|-0.00007514|-0.00012769|0.00002161|-0.00001292|-0.00000371|0.00002043|-0.00000488|-0.00000122|0.00005485|0.00000855|-0.00000261|-0.00013476|0.00027437|-0.00004875|0.00004981|-0.00003039|-0.00014548|-0.00047397|-0.00094641|-0.00037860|0.00029974|0.00025910|-0.00005418|0.05859219|0.23749040|-0.00000169|-0.00001569|-0.00001172|0.00005035|0.00005376|0.00002035|0.00001693|-0.00017963|0.00000451|-0.00007770|0.00026172|-0.00013833|0.00032603|0.00123280|-0.00101419|-0.01164491|-0.02544391|-0.02212076|0.00210408|0.00085053|-0.00063490|-0.04247700|-0.12991965|-0.15623027|0.00119803|0.00379471|0.00340085|-0.00076025|0.00086749|0.00108427|-0.00028241|0.00014495|-0.00013915|0.00007829|-0.00000988|0.00007609|0.00000410|0.00000267|0.00000137|0.00000066|0.00000592|0.00000340|0.00001358|0.00000164|-0.00000159|0.00052650|-0.00009434|-0.00049834|0.00035905|0.00025381|-0.00026895|0.00080750|0.00251588|0.00048486|-0.00118291|-0.00133159|-0.00034539|0.04833277|0.13784811|0.16731373|0.00013190|-0.00004731|0.00002251|-0.00022427|-0.00001737|-0.00006927|-0.00014733|0.00061338|0.00122272|-0.00285281|0.00141853|-0.00234865|-0.00016204|0.00025204|-0.00134367|0.00413121|0.00212448|-0.00088970|0.00069672|0.00051338|-0.00072180|-0.28848292|-0.08534283|0.07445534|-0.01962301|-0.00742672|0.00808945|0.00241864|-0.00072080|-0.00037701|-0.00045912|0.00073117|0.00029468|0.00050735|0.00010715|0.00011561|-0.00005560|0.00001025|-0.00002247|-0.00008849|0.00001508|0.00001048|-0.00007684|0.00000053|-0.00002235|-0.00004122|-0.00011875|0.00010394|0.00016362|-0.00015241|0.00005614|0.00043246|0.00021821|0.00020998|0.00003786|-0.00077239|-0.00009110|-0.00784689|-0.00422162|0.00189340|0.31225392|-0.00010340|0.00003316|0.00001087|0.00043212|0.00000907|0.00010929|-0.00004219|-0.00051232|-0.00167269|0.00585281|-0.00235860|0.00036139|0.00125238|-0.00068080|0.00160594|-0.00956743|-0.00292004|0.00087037|0.00015803|0.00091127|0.00073503|-0.08644277|-0.09240701|0.02931703|0.02490446|0.01191940|-0.01063244|-0.00233007|0.00251992|0.00046914|0.00007840|-0.00001025|-0.00010348|-0.00026783|-0.00009474|0.00000283|0.00004495|-0.00000113|0.00001850|0.00007397|-0.00001087|-0.00000756|0.00007325|-0.00000265|0.00002103|0.00016558|-0.00003036|-0.00023704|-0.00035541|0.00021177|-0.00000345|0.00030895|0.00014662|-0.00009257|0.00038448|-0.00041993|-0.00001092|-0.02681534|-0.00902987|0.00877283|0.09216133|0.09297376|0.00000391|0.00000200|0.00000140|-0.00003987|-0.00000052|0.00002617|0.00018923|-0.00027439|0.00022791|-0.00033095|0.00070384|-0.00127074|-0.00053054|0.00075835|-0.00463513|0.03276251|0.01111534|-0.00999478|0.00032059|-0.00162017|0.00072245|0.07191711|0.02825968|-0.08081891|-0.00379276|-0.00181506|0.00201626|0.00127025|-0.00003927|-0.00015612|0.00018680|-0.00004797|0.00053673|-0.00019823|0.00001853|-0.00001040|0.00000426|-0.00000217|0.00000025|-0.00001193|0.00000758|-0.00000020|-0.00000013|0.00000138|-0.00000700|0.00046678|0.00010732|-0.00011408|0.00098176|-0.00025836|-0.00036265|-0.00069050|-0.00118657|-0.00008990|-0.00039615|0.00127834|0.00058689|-0.02127400|-0.00694130|0.00824473|-0.08074063|-0.03002044|0.08585681|-0.00000709|-0.00002054|0.00005435|-0.00061114|0.00015315|-0.00028324|0.00324559|-0.00129273|-0.00189223|0.01353774|-0.00378718|0.02069187|-0.00100075|0.00223888|0.00365270|-0.00380435|0.00290777|0.00241467|0.00070595|0.00017517|-0.00159504|-0.00572936|0.00018553|-0.02144797|-0.12773790|0.02876227|-0.13535804|-0.00684844|0.00417551|-0.00672721|0.00143687|-0.00135403|-0.00151890|-0.00054273|-0.00003205|-0.00025184|-0.00000218|0.00001824|0.00001756|0.00001335|0.00000573|-0.00000023|-0.00003064|-0.00000061|0.00001728|0.00001611|-0.00013046|-0.00002319|0.00069733|-0.00128326|0.00074927|-0.00038763|-0.00002452|-0.00035171|0.00017590|0.00007636|0.00006577|0.00140220|-0.00040352|0.00071349|-0.00093271|0.00017241|0.00004361|0.12534176|-0.00003051|-0.00004380|0.00008296|-0.00006082|-0.00014765|-0.00011347|0.00131916|0.00095279|-0.00180622|0.00796498|-0.00542762|0.00671266|0.00005623|0.00036088|0.00194115|0.00386468|-0.00309323|0.00045797|-0.00017100|-0.00029265|0.00175376|0.00582134|-0.00029644|0.02099397|0.02797011|-0.05931676|0.03592062|-0.01686551|0.00535739|-0.02909479|0.00476317|-0.00143343|-0.00331255|-0.00145255|-0.00038825|-0.00053289|0.00005959|-0.00000833|-0.00000262|-0.00000528|-0.00001033|-0.00000143|-0.00000569|-0.00000142|0.00001090|-0.00008297|-0.00009926|0.00016560|0.00008589|-0.00057571|0.00061512|0.00037395|-0.00014683|0.00023890|-0.00003356|-0.00003718|-0.00008034|-0.00093275|0.00102042|0.00006896|0.00066087|-0.00033217|-0.00007913|-0.03111713|0.06314684|-0.00001624|0.00006117|-0.00009898|0.00113260|-0.00021559|0.00036126|-0.00194749|0.00112526|0.00229664|-0.01135865|0.00028240|-0.01508377|0.00030672|-0.00239084|-0.00229820|0.00119905|-0.00048373|-0.00053158|-0.00025969|0.00004462|0.00048400|0.00244853|-0.00136798|0.00593521|-0.12942430|0.03698661|-0.30027553|-0.00090037|0.00093394|-0.00798619|0.00146181|0.00022458|-0.00010022|-0.00025966|-0.00003711|-0.00012986|0.00001338|-0.00003341|-0.00002317|0.00000710|-0.00002561|0.00001313|0.00006959|-0.00000089|-0.00000845|0.00001933|0.00015578|-0.00000945|-0.00038365|0.00105020|-0.00056568|0.00006581|-0.00008109|0.00012668|-0.00007174|0.00000920|-0.00000329|-0.00026031|0.00084714|0.00069657|-0.00007721|0.00044540|-0.00013838|0.13877131|-0.03670704|0.31654178|-0.00005916|-0.00000182|0.00000922|-0.00019968|0.00009175|-0.00018931|0.00177205|-0.00021103|0.00199229|0.01197202|-0.01994376|0.00831048|-0.00286182|-0.00323322|-0.00200362|-0.00015413|-0.00025895|0.00049207|0.00037845|0.00010218|-0.00006389|0.00099623|0.00117632|0.00145855|-0.00584171|0.00473396|-0.00384583|-0.15302278|0.13422947|-0.06267295|-0.01541085|0.02431809|-0.00965746|0.00087107|0.00095004|0.00116923|-0.00001694|-0.00002253|-0.00001755|-0.00000515|-0.00001265|-0.00000523|0.00005012|0.00000443|-0.00000931|0.00068236|-0.00110361|0.00081276|-0.00008626|0.00030177|0.00003819|-0.00004288|-0.00002825|-0.00001846|0.00006696|-0.00005059|-0.00000025|-0.00042113|0.00056300|-0.00006740|0.00006428|-0.00008944|-0.00013369|0.00107652|-0.00175110|-0.00049471|0.16277870|-0.00006924|-0.00010747|0.00008529|-0.00101724|0.00056712|-0.00030837|0.00154383|0.00113525|0.00098369|0.01042788|-0.01550258|0.00436157|-0.00245794|-0.00159137|-0.00229894|-0.00011308|0.00027315|-0.00005749|0.00023063|0.00000774|0.00013148|-0.00311309|-0.00143409|-0.00110310|0.00821582|-0.01417773|0.00685434|0.13010801|-0.24374620|0.07507311|-0.00682057|0.00991073|-0.00397524|-0.00106799|0.00124017|-0.00057011|0.00000884|-0.00001422|-0.00001850|-0.00000752|0.00000966|-0.00001316|0.00002855|0.00001853|-0.00002526|0.00053173|-0.00075727|0.00060125|-0.00003891|0.00023296|0.00009202|0.00000267|-0.00003449|0.00004263|0.00004246|-0.00003371|-0.00001623|0.00071549|-0.00067108|0.00014461|0.00005540|0.00023253|-0.00008366|0.00067724|0.00114762|-0.00079282|-0.13564241|0.26316358|0.00011499|0.00010253|-0.00013123|0.00020654|-0.00033182|0.00000502|-0.00232870|-0.00234532|0.00074230|-0.01220761|0.01601519|-0.00844146|0.00324258|0.00296262|0.00122614|0.00059486|-0.00015501|-0.00079002|-0.00009379|0.00006496|0.00052062|-0.00413641|-0.00449821|-0.00235964|0.01914247|-0.02556190|0.01112374|-0.06235177|0.07500638|-0.08346366|-0.01057357|0.01611128|-0.00505596|0.00103110|0.00060609|-0.00006324|-0.00009451|0.00003984|0.00003001|0.00000739|0.00001736|0.00000409|-0.00006049|-0.00001384|0.00001219|-0.00058932|0.00117514|-0.00075572|-0.00007311|-0.00024841|0.00013999|0.00007088|-0.00004841|0.00008712|-0.00008826|-0.00000379|-0.00003852|0.00127044|-0.00151721|0.00010527|-0.00007798|0.00042826|-0.00005536|0.00193761|0.00252641|0.00080635|0.06796415|-0.07761970|0.08647126|0.00004852|0.00000606|-0.00003778|-0.00000231|-0.00008335|0.00004687|0.00010922|-0.00019713|0.00023130|0.00056416|0.00094345|0.00076749|-0.00090516|-0.00058655|-0.00029933|0.00011612|0.00008193|-0.00040503|0.00057731|0.00080519|0.00045711|-0.00023516|-0.00034951|-0.00049174|0.00047308|0.00060250|-0.00031830|-0.01205288|0.02120258|-0.00906518|-0.18396354|0.13549400|-0.07508504|0.01110992|-0.00775166|0.00094407|-0.00000706|0.00000465|0.00000414|-0.00001716|0.00000544|0.00000817|-0.00003255|-0.00000297|0.00000098|0.00009186|0.00001032|0.00022929|-0.00030319|-0.00033896|0.00050168|-0.00000119|-0.00006208|-0.00000316|-0.00006463|0.00009626|0.00007296|0.00013960|-0.00009667|0.00004309|0.00017175|-0.00007683|-0.00004757|0.00005707|-0.00028707|-0.00002026|-0.00330865|-0.00222808|-0.00327084|0.18472125|-0.00000204|0.00000470|-0.00001420|0.00004815|-0.00003913|0.00001023|0.00001145|-0.00001229|0.00016189|0.00049195|0.00044562|0.00042068|-0.00025572|-0.00023282|0.00021833|-0.00157543|-0.00352358|-0.00103312|0.00008599|-0.00155423|0.00002671|0.00012463|-0.00017699|-0.00025731|0.00060251|0.00043940|0.00029228|-0.00741522|0.01205673|-0.00425789|0.13369190|-0.22261018|0.07385430|0.02388384|-0.02141724|0.01320718|0.00000096|-0.00000073|-0.00000020|0.00000644|-0.00000270|0.00000040|-0.00000169|0.00000041|0.00000147|0.00014406|-0.00005497|-0.00009260|-0.00002719|-0.00014327|-0.00009229|0.00000953|0.00005920|0.00001106|0.00000805|0.00005776|0.00000490|-0.00000800|-0.00005624|0.00018454|-0.00008592|-0.00011512|0.00003085|0.00014761|0.00002377|-0.00000166|-0.00260649|-0.00029386|-0.00175444|-0.14500229|0.24076889|0.00004968|0.00000636|-0.00001764|-0.00001604|-0.00003317|0.00003509|-0.00000339|-0.00034360|-0.00001345|-0.00062355|0.00015564|0.00011888|-0.00021548|0.00000443|0.00019329|-0.00038803|-0.00003454|0.00046250|0.00041290|0.00043790|0.00013527|-0.00059184|-0.00056586|-0.00045837|0.00102733|0.00089263|0.00057418|-0.01043405|0.01377768|-0.00196949|-0.07528120|0.07499226|-0.09445860|0.00272279|-0.00661691|0.01020395|-0.00001540|0.00000941|0.00000337|-0.00001203|0.00000380|0.00000576|-0.00003046|-0.00000596|0.00000284|0.00006398|-0.00010777|-0.00000097|0.00020635|0.00007824|-0.00004200|0.00004171|0.00014983|-0.00009462|0.00002790|-0.00011460|-0.00004050|0.00021097|0.00005036|-0.00002271|0.00025618|-0.00031962|-0.00050763|0.00017766|-0.00000873|-0.00002139|-0.00333180|-0.00151211|-0.00042655|0.08705432|-0.07906960|0.08263166|0.00002512|0.00000007|-0.00001028|0.00002605|-0.00003964|-0.00000531|0.00002458|0.00022359|0.00016463|0.00097373|-0.00005395|0.00060008|-0.00007803|-0.00009166|0.00001745|0.00001796|-0.00002356|-0.00008251|-0.00000422|-0.00002149|0.00002577|-0.00020054|0.00011959|0.00002920|-0.00115032|0.00009340|-0.00054359|0.00524709|-0.00075731|-0.00644122|-0.00079735|0.00128301|-0.00405388|-0.26904521|-0.06348946|-0.14499365|0.00000045|-0.00000080|-0.00000309|-0.00001275|-0.00000065|0.00000599|-0.00000464|-0.00000338|-0.00000174|0.00000892|-0.00003460|0.00000752|-0.00000323|-0.00005009|-0.00000294|0.00000605|-0.00001623|0.00002449|0.00000162|-0.00000436|-0.00000364|0.00005732|-0.00006459|0.00001806|0.00005800|0.00002733|0.00002785|-0.00017823|-0.00034794|-0.00004558|0.00032053|0.00003936|0.00037406|-0.00166055|-0.00065047|0.00495533|0.27730178|0.00004988|-0.00001368|0.00000605|-0.00012887|0.00004389|0.00002415|0.00012604|-0.00021774|-0.00012432|-0.00057237|-0.00010364|-0.00056911|-0.00008533|0.00019447|0.00000954|-0.00009211|0.00007126|-0.00006868|0.00010069|0.00001834|0.00006636|-0.00003866|0.00020877|-0.00003956|-0.00105250|0.00008122|-0.00041189|0.00172722|-0.00518246|-0.00017979|-0.03154352|-0.00418446|-0.02020629|-0.05795853|-0.08823297|-0.03878638|-0.00002442|0.00000659|-0.00000525|-0.00003013|0.00000537|0.00000675|-0.00002658|0.00000281|-0.00000221|0.00002587|-0.00004444|0.00001970|0.00003581|-0.00005584|0.00005633|-0.00000602|-0.00003213|0.00001919|0.00001150|-0.00002956|-0.00001404|0.00003134|-0.00004373|0.00001848|0.00007511|-0.00004451|0.00000960|-0.00016626|-0.00031651|-0.00002352|-0.00021955|0.00026673|-0.00010843|-0.00022873|0.00135424|0.00047431|0.06960822|0.08589137|0.00006468|-0.00001162|0.00000554|-0.00017082|0.00005715|0.00002033|0.00009074|-0.00048883|-0.00027146|-0.00165259|-0.00019278|-0.00129534|-0.00005204|0.00023301|-0.00020383|-0.00008023|-0.00000766|0.00009288|0.00003192|-0.00000962|-0.00002251|0.00008601|-0.00011945|-0.00008077|0.00145803|-0.00020627|0.00098645|-0.00615233|-0.00119177|0.01133568|-0.00583652|0.00003331|0.00217653|-0.14476443|-0.04214058|-0.13541252|-0.00002422|0.00001547|0.00000358|-0.00002544|0.00001317|0.00000481|-0.00004476|-0.00000314|-0.00000110|0.00003494|-0.00005006|0.00003979|0.00005975|0.00004818|0.00005158|-0.00000636|0.00000067|-0.00000746|0.00002562|-0.00001631|-0.00000619|-0.00002339|-0.00000320|-0.00000786|-0.00002185|-0.00006948|-0.00001814|0.00022386|0.00042222|0.00004190|0.00036809|0.00001032|-0.00001941|0.00498180|0.00020666|-0.00651624|0.15932063|0.04668385|0.13067833|-0.00001627|-0.00000271|-0.00000389|-0.00001682|0.00002141|0.00001042|0.00000922|-0.00006883|-0.00002336|-0.00018246|-0.00026063|-0.00029365|-0.00003575|-0.00005715|-0.00010031|0.00000939|0.00001193|-0.00000832|-0.00000131|0.00000577|0.00001952|0.00010219|-0.00003280|-0.00000063|0.00043863|0.00005951|0.00031767|-0.00202179|-0.00134841|0.00465143|0.00984301|-0.00620904|0.00124458|-0.16956858|0.13497704|-0.07056403|0.00000217|-0.00000263|0.00000090|0.00000128|-0.00000008|-0.00000049|0.00000281|0.00000429|0.00000079|0.00001348|-0.00000413|0.00002993|-0.00001709|-0.00000087|0.00005375|-0.00000887|-0.00002023|0.00000380|-0.00000641|-0.00000455|-0.00000077|-0.00004412|0.00002516|0.00000835|-0.00007444|0.00000026|0.00001229|0.00010678|0.00020392|0.00002464|0.00040186|-0.00005186|-0.00001071|0.00437417|-0.00162662|-0.00626383|-0.01093411|0.02038190|-0.00789108|0.16762303|-0.00000351|-0.00000543|0.00000678|-0.00005172|0.00005051|0.00000755|0.00001492|-0.00003921|-0.00008204|-0.00020611|0.00007425|-0.00014101|0.00020347|0.00009357|0.00010951|0.00015863|-0.00026476|0.00008716|-0.00030674|-0.00015578|-0.00018631|0.00021040|0.00010939|0.00014273|-0.00016256|0.00017098|-0.00012068|0.00174698|0.00141426|0.00173030|0.02403200|-0.02141727|0.01342132|0.12958555|-0.23531364|0.07028509|-0.00001319|-0.00000031|-0.00000552|-0.00000765|-0.00000415|0.00000073|0.00000382|0.00000571|0.00000196|-0.00005534|0.00002436|-0.00004831|0.00004776|0.00001427|-0.00007088|0.00001029|0.00002971|0.00000488|0.00000792|0.00003067|0.00000811|-0.00007946|0.00002937|-0.00002874|-0.00005079|0.00001289|0.00007620|-0.00008356|-0.00004213|-0.00000501|-0.00129561|0.00015829|-0.00084958|-0.00196048|-0.00497737|-0.00230038|-0.00574438|0.01035660|-0.00321325|-0.14600064|0.24964521|-0.00002623|0.00000855|0.00001358|0.00011312|-0.00005462|-0.00004154|-0.00008742|0.00025545|0.00010061|0.00061934|0.00032514|0.00046730|0.00010207|-0.00002740|0.00015600|-0.00001033|-0.00001252|0.00002453|0.00000290|-0.00000727|-0.00003640|-0.00015905|-0.00006465|-0.00000260|-0.00056272|-0.00027019|-0.00018358|0.00496664|-0.00042913|-0.00645122|0.00270532|-0.00550344|0.00867947|-0.07073746|0.07368768|-0.08484546|0.00001616|-0.00000264|0.00000489|0.00002468|0.00000138|-0.00000876|0.00001806|-0.00000686|-0.00000376|-0.00002212|0.00003178|-0.00006722|-0.00001529|0.00000117|-0.00011359|-0.00000029|0.00000467|-0.00000683|0.00000508|-0.00001687|-0.00000963|0.00005892|-0.00002074|-0.00000184|0.00007326|0.00000178|-0.00004018|-0.00008140|-0.00017200|-0.00002936|-0.00010358|0.00001437|0.00032666|-0.00629903|-0.00205817|0.01022333|-0.00938363|0.01314515|-0.00157456|0.07878299|-0.07883061|0.07342014|
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|
-11.3764 66.2974 87.7845 97.4702 107.4474 184.6719 199.9583 270.2855 308.0167 384.1080 388.1406 410.0160 446.3950 464.8192 547.9030 601.5981 613.9408 675.2010 710.0596 775.3742 844.7297 876.7294 886.8829 941.2546 987.9839 1029.7876 1041.4185 1043.7028 1064.4130 1070.8667 1109.5830 1147.6323 1150.9040 1164.3917 1165.4214 1187.6509 1205.9225 1260.6408 1302.9235 1335.3996 1353.3702 1371.7098 1400.8546 1428.6227 1455.5161 1464.9686 1485.8237 1555.6803 1566.2227 1589.1631 1624.5492 1625.5433 1627.5138 1627.8239 1638.8964 1870.2644 1890.7785 2555.6206 3202.3965 3209.9767 3215.4260 3248.0318 3257.6100 3275.3983 3276.1191 3322.5315 3326.3061 3333.6083 3356.7956 3377.3114 3396.1612 3408.8307
1.0138 3.3009 3.1847 2.7377 3.2412 2.8387 2.0871 3.2076 3.5082 2.5414 3.2251 2.8715 3.1181 2.1932 4.5266 5.3958 3.9088 2.1802 3.1807 1.1852 2.3890 3.1020 2.7935 2.5979 2.4170 1.7601 1.5910 1.5644 1.3475 1.8938 1.6693 1.2853 1.8124 1.4024 1.3976 1.6855 1.3378 2.2654 1.3139 1.2540 2.0937 2.0575 2.4248 1.5457 1.3877 1.7850 1.4305 1.7260 1.3301 1.2040 1.3190 1.0449 1.0423 1.1510 1.1894 4.1184 5.6499 11.9158 1.0660 1.0347 1.0637 1.0997 1.1028 1.1033 1.1030 1.0625 1.0659 1.0844 1.0921 1.0944 1.1170 1.1142
0.0001 0.0085 0.0145 0.0153 0.0220 0.0570 0.0492 0.1381 0.1961 0.2209 0.2863 0.2844 0.3661 0.2792 0.8006 1.1506 0.8680 0.5856 0.9448 0.4198 1.0044 1.4048 1.2946 1.3561 1.3900 1.0997 1.0167 1.0041 0.8995 1.2795 1.2109 0.9974 1.4144 1.1203 1.1184 1.4008 1.1463 2.1212 1.3142 1.3175 2.2594 2.2810 2.8036 1.8587 1.7321 2.2570 1.8607 2.4610 1.9223 1.7915 2.0510 1.6267 1.6266 1.7970 1.8822 8.4877 11.9006 45.8527 6.4410 6.2813 6.4796 6.8352 6.8954 6.9737 6.9749 6.9105 6.9486 7.1002 7.2501 7.3549 7.5908 7.6279
0.0057 0.1806 0.2829 0.5886 0.7946 0.5226 0.5375 4.0318 5.4760 4.2844 0.9411 2.0635 0.1279 4.1954 0.6263 2.0853 1.8315 0.5976 1.7371 2.1995 21.1984 4.0400 2.6867 7.0861 2.5882 9.4248 44.9150 6.1008 49.0068 2.3288 0.9160 10.7536 4.4878 0.3140 0.1850 3.5818 2.9405 8.4015 4.3667 4.6275 6.5803 3.2990 0.7386 8.5553 3.7853 5.6208 5.6126 2.8860 12.6825 3.3084 2.6408 4.4412 5.1985 0.4267 4.1663 12.9116 12.3794 3.7122 40.1439 42.9530 25.8420 26.3642 23.0466 20.9022 19.9071 14.9954 7.4007 13.8215 22.2984 2.7232 18.4735 28.3957
0.0102 7.2461 2.7168 3.7979 8.5083 0.4476 1.3245 2.2488 3.2620 3.4833 8.0344 5.4501 8.7720 9.5752 5.7512 5.6122 7.5672 11.3212 7.0606 7.9413 14.0156 13.8561 9.2839 14.6625 7.5510 8.0822 4.1734 5.4127 2.0249 10.3008 10.1084 10.2687 8.8606 0.2991 0.1744 5.2239 8.3931 13.5895 8.9141 10.1725 14.7547 9.6360 21.0184 9.4969 20.4472 17.0416 20.3153 44.0699 18.4807 31.6504 28.0880 24.8707 25.0479 13.4382 22.4195 106.7994 44.2739 387.0458 94.0579 239.5277 116.3430 82.7480 51.0885 118.8087 109.8857 111.4407 46.3085 78.1544 119.5846 57.1618 83.4241 80.5769
0.7072 0.7464 0.7499 0.7456 0.7500 0.7414 0.7499 0.7139 0.7414 0.2923 0.4380 0.3040 0.5726 0.7487 0.7495 0.7351 0.7491 0.4419 0.5994 0.7296 0.5717 0.2930 0.3329 0.2347 0.6150 0.7110 0.6732 0.7312 0.7225 0.5567 0.7498 0.7287 0.7474 0.7166 0.7147 0.6881 0.6598 0.4707 0.7494 0.7476 0.2016 0.3244 0.2404 0.3498 0.3836 0.2966 0.5449 0.5162 0.4635 0.4789 0.1553 0.7228 0.7482 0.2032 0.5190 0.2374 0.2474 0.3071 0.1792 0.0338 0.0956 0.6091 0.6911 0.7494 0.7489 0.1184 0.1485 0.2588 0.2178 0.4371 0.7479 0.5421
0.8285 0.8548 0.8571 0.8542 0.8571 0.8515 0.8571 0.8331 0.8515 0.4524 0.6092 0.4662 0.7282 0.8563 0.8568 0.8474 0.8566 0.6130 0.7495 0.8437 0.7275 0.4532 0.4996 0.3801 0.7616 0.8311 0.8047 0.8447 0.8389 0.7153 0.8570 0.8430 0.8554 0.8349 0.8336 0.8152 0.7950 0.6401 0.8567 0.8555 0.3355 0.4898 0.3876 0.5183 0.5545 0.4575 0.7054 0.6810 0.6334 0.6477 0.2689 0.8391 0.8560 0.3377 0.6834 0.3838 0.3966 0.4698 0.3039 0.0654 0.1745 0.7571 0.8173 0.8567 0.8564 0.2117 0.2587 0.4112 0.3577 0.6084 0.8557 0.7030
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
1407.27774 2892.13557 3677.91679
1.00000 -0.00196 -0.00172 0.00196 1.00000 0.00076 0.00172 -0.00077 1.00000
1
0.06155 0.02995 0.02355
1.28243 0.62402 0.49070
95.39 126.30 140.24 154.59 265.70 287.70 388.88 443.17 552.65 558.45 589.92 642.26 668.77 788.31 865.57 883.32 971.46 1021.62 1115.59 1215.38 1261.42 1276.03 1354.26 1421.49 1481.63 1498.37 1501.66 1531.45 1540.74 1596.44 1651.19 1655.89 1675.30 1676.78 1708.76 1735.05 1813.78 1874.62 1921.34 1947.20 1973.58 2015.52 2055.47 2094.16 2107.76 2137.77 2238.28 2253.45 2286.45 2337.36 2338.79 2341.63 2342.08 2358.01 2690.89 2720.41 3676.97 4607.53 4618.44 4626.28 4673.19 4686.97 4712.57 4713.60 4780.38 4785.81 4796.32 4829.68 4859.20 4886.32 4904.55
0.238062
0.248879
0.249823
0.200974
-462.205489
-462.194672
-462.193728
-462.242577
1.638403D-04
MUNgauss
RevisionA2.1
retrievium
05-Apr-2022
GDB_13 Smiles: CC#CC12CC(=C)CC1C2C=C
RHF
6-31G(d)
(6D,10F)
C1
158.109551
|X|Y|Z|
26.272081 39.224719 15.785575
25.337956
6
|36.858105|
|12.967545|36.858105|
|7.166643|16.020568|36.858105|
|4.635934|7.215474|13.128084|36.858105|
|3.811512|5.280527|7.475968|12.467110|36.858105|
|3.027538|3.915582|5.101351|7.849158|12.536745|36.858105|
|2.548663|3.136651|3.834208|5.167405|7.547729|14.451796|36.858105|
|3.035003|3.921738|5.097621|7.735590|7.695607|12.527756|7.542768|36.858105|
|3.748790|5.181534|7.351657|12.628418|7.747883|7.881476|5.183861|12.540150|36.858105|
|3.801669|5.268295|7.476290|12.533000|7.283071|6.440962|4.656470|7.290155|12.675084|36.858105|
|3.044388|3.904462|4.996131|7.165505|6.122357|6.060404|4.892447|6.074722|7.177300|12.814705|36.858105|
|2.762939|3.378919|4.043857|5.032739|4.386332|4.288023|3.749787|4.341889|5.018567|7.713680|14.426815|36.858105|
|17.567010|9.024134|5.944336|4.135591|3.336372|2.754196|2.335472|2.839167|3.540509|3.630166|2.918711|2.710348|0.500000|
|17.567400|9.015408|5.938889|4.136859|3.578250|2.827907|2.430434|2.752800|3.303506|3.466512|2.893639|2.670690|0.301437|0.500000|
|17.566976|9.008365|5.935302|4.132910|3.560188|2.894947|2.463621|2.907579|3.469236|3.354182|2.727217|2.461239|0.301357|0.301212|0.500000|
|4.030870|5.473267|7.197126|8.917738|17.538961|8.859750|6.383091|6.239232|6.166954|5.430824|4.560820|3.530458|0.095094|0.104809|0.108415|0.500000|
|3.582595|4.759363|6.257758|8.690597|17.563940|8.751645|6.842741|5.695721|5.784806|6.380442|6.173797|4.589014|0.087315|0.097339|0.091559|0.302496|0.500000|
|2.471136|2.991479|3.572141|4.563476|6.840563|9.092259|17.697487|5.432346|4.250718|4.053723|4.337626|3.466925|0.062419|0.066665|0.066413|0.170437|0.196502|0.500000|
|2.275406|2.738812|3.268519|4.239790|5.434935|9.093593|17.696600|6.837243|4.576905|4.053379|4.322809|3.448877|0.058774|0.060122|0.061493|0.133751|0.138216|0.289012|0.500000|
|2.961557|3.729910|4.638209|6.186807|6.249739|8.858873|6.374561|17.518119|8.922657|5.439108|4.534549|3.499296|0.076903|0.073855|0.080987|0.161208|0.130952|0.133626|0.170123|0.500000|
|2.642773|3.295601|4.102667|5.754607|5.691910|8.762181|6.860350|17.556786|8.702972|6.355989|6.067601|4.491066|0.069979|0.067407|0.070173|0.130837|0.130767|0.138454|0.197277|0.302458|0.500000|
|3.849600|5.157671|6.726633|8.481357|5.631996|5.641797|4.123348|8.527053|17.716969|8.627181|5.458050|4.267832|0.104054|0.091562|0.100112|0.138598|0.124023|0.096764|0.105543|0.216327|0.190282|0.500000|
|4.066688|5.524092|7.245223|8.784127|5.421969|4.756321|3.688293|5.419912|8.803989|17.696997|8.886396|7.261801|0.112277|0.101935|0.096987|0.123315|0.137955|0.091903|0.091868|0.123372|0.137290|0.219273|0.500000|
|2.781406|3.513641|4.443639|6.437464|6.622212|7.416232|6.297101|6.596862|6.473944|8.638177|17.723889|9.217774|0.073047|0.073995|0.070660|0.133785|0.190807|0.151875|0.151483|0.133378|0.188906|0.134961|0.171212|0.500000|
|2.419794|2.878804|3.355865|4.066613|3.809092|3.840534|3.558578|3.772076|4.058051|5.514941|9.101714|17.715751|0.065821|0.065797|0.060659|0.087121|0.113382|0.093344|0.092770|0.086335|0.111041|0.097599|0.143149|0.220405|0.500000|
|2.867014|3.450817|4.010591|4.652826|3.856714|3.657589|3.180093|3.818861|4.630886|6.990733|9.068227|17.691280|0.079891|0.076859|0.070023|0.089238|0.110091|0.082256|0.081868|0.088436|0.107880|0.115675|0.217997|0.173972|0.289155|0.500000|
462.162490
-2361.260908
861.497252
-67.339425
-1104.940590
642.497044
-462.443546
2.000608
4038000000000007
419113155C000001
412969CC711DC479
409CE00000000001
4000000000000000
40E2BF7FFFFFFFFF