diff --git "a/MACE-SPICE2_int/bond_length_distribution/result.json" "b/MACE-SPICE2_int/bond_length_distribution/result.json" deleted file mode 100644--- "a/MACE-SPICE2_int/bond_length_distribution/result.json" +++ /dev/null @@ -1,8062 +0,0 @@ -{ - "score": 1.0, - "molecules": [ - { - "molecule_name": "carbon-carbon (single)", - "deviation_trajectory": [ - 0.0, - 0.027333855628967285, - 0.0265272855758667, - 0.026096463203430176, - 0.01007544994354248, - 0.02589285373687744, - 0.048276305198669434, - 0.02803206443786621, - 0.0634385347366333, - 0.027576208114624023, - 0.07780849933624268, - 0.024122118949890137, - 0.02237868309020996, - 0.014578819274902344, - 0.03470754623413086, - 0.02613246440887451, - 0.06405270099639893, - 0.017880797386169434, - 0.008034348487854004, - 0.01975846290588379, - 0.0038951635360717773, - 0.0032159090042114258, - 0.07579636573791504, - 0.014040231704711914, - 0.025037646293640137, - 0.011080741882324219, - 0.05075812339782715, - 0.014780402183532715, - 0.0059757232666015625, - 0.005143284797668457, - 0.03220689296722412, - 0.020769476890563965, - 0.026790618896484375, - 0.07722020149230957, - 0.04496884346008301, - 0.051515936851501465, - 0.047222018241882324, - 0.038516998291015625, - 0.05260336399078369, - 0.007431626319885254, - 0.03554856777191162, - 0.018607616424560547, - 0.024001240730285645, - 0.019209623336791992, - 0.018768906593322754, - 0.043929338455200195, - 0.07374989986419678, - 0.027474522590637207, - 0.051264047622680664, - 0.0187605619430542, - 0.03823244571685791, - 0.001020669937133789, - 0.01958596706390381, - 0.003726482391357422, - 0.03145897388458252, - 0.009378910064697266, - 0.007255673408508301, - 0.001629948616027832, - 0.013382196426391602, - 0.03958785533905029, - 0.05359172821044922, - 0.023194313049316406, - 0.001578211784362793, - 0.04068100452423096, - 0.028488755226135254, - 0.0018854141235351562, - 0.0005060434341430664, - 0.026010870933532715, - 0.03726935386657715, - 0.022376418113708496, - 0.00891423225402832, - 0.021820068359375, - 0.06945371627807617, - 0.011270642280578613, - 0.007439255714416504, - 0.03859889507293701, - 0.025571227073669434, - 0.004021048545837402, - 0.026560187339782715, - 0.04610562324523926, - 0.045108675956726074, - 0.003583192825317383, - 0.007169842720031738, - 0.021400928497314453, - 0.03868722915649414, - 0.026053428649902344, - 0.01238715648651123, - 0.047664761543273926, - 0.013023138046264648, - 0.04387855529785156, - 0.026480674743652344, - 0.004902243614196777, - 0.011963367462158203, - 0.03173983097076416, - 0.07490253448486328, - 0.007969379425048828, - 0.05033910274505615, - 0.009422063827514648, - 0.02958500385284424, - 0.020047664642333984, - 0.014650583267211914, - 0.0007236003875732422, - 0.006113767623901367, - 0.04350101947784424, - 0.024291634559631348, - 0.01625967025756836, - 0.009318828582763672, - 0.01687777042388916, - 0.0011867284774780273, - 0.05023384094238281, - 0.060837626457214355, - 0.030860066413879395, - 0.021411776542663574, - 0.006791949272155762, - 0.005520224571228027, - 0.0077544450759887695, - 0.008195638656616211, - 0.05624854564666748, - 0.04227924346923828, - 0.03668344020843506, - 0.007075667381286621, - 0.012301921844482422, - 0.05603134632110596, - 0.02081775665283203, - 0.0045223236083984375, - 0.008761763572692871, - 0.0046509504318237305, - 0.018463492393493652, - 0.04785037040710449, - 0.008879780769348145, - 0.005049705505371094, - 0.009535074234008789, - 0.01933419704437256, - 0.050316452980041504, - 0.027801156044006348, - 0.009575605392456055, - 0.06257104873657227, - 0.006980180740356445, - 0.019177794456481934, - 0.00860750675201416, - 0.014187812805175781, - 0.003998875617980957, - 0.062093138694763184, - 0.030309200286865234, - 0.03381311893463135, - 0.009867668151855469, - 0.0101701021194458, - 0.026683568954467773, - 0.007403254508972168, - 0.02982199192047119, - 0.0017664432525634766, - 0.014705538749694824, - 0.055857300758361816, - 0.0648796558380127, - 0.025368809700012207, - 0.08492159843444824, - 0.02733159065246582, - 0.021345138549804688, - 0.06834852695465088, - 0.016965627670288086, - 0.026993989944458008, - 0.05582773685455322, - 0.02146601676940918, - 0.014713168144226074, - 0.0038896799087524414, - 0.02485978603363037, - 0.028815746307373047, - 0.017887473106384277, - 0.0016744136810302734, - 0.04441499710083008, - 0.02145993709564209, - 0.023887038230895996, - 0.023563265800476074, - 0.012332558631896973, - 0.03443801403045654, - 0.004902839660644531, - 0.004307866096496582, - 0.05570530891418457, - 0.03766322135925293, - 0.023820996284484863, - 0.007415652275085449, - 0.006682395935058594, - 0.006149768829345703, - 0.004726529121398926, - 0.019805192947387695, - 0.06361961364746094, - 0.06598663330078125, - 0.015358209609985352, - 0.048795223236083984, - 0.009214639663696289, - 0.004930973052978516, - 0.01311039924621582, - 0.034023165702819824, - 0.0002614259719848633, - 0.003769516944885254, - 0.011643052101135254, - 0.07530498504638672, - 0.046689748764038086, - 0.01016700267791748, - 0.031086325645446777, - 0.03412473201751709, - 0.01874852180480957, - 0.012434601783752441, - 0.01597297191619873, - 0.01343989372253418, - 0.022204160690307617, - 0.025439739227294922, - 0.027069091796875, - 0.009911060333251953, - 0.03334605693817139, - 0.034943461418151855, - 0.01400744915008545, - 0.024701476097106934, - 0.034226298332214355, - 0.0020562410354614258, - 0.11742615699768066, - 0.0017993450164794922, - 0.028224945068359375, - 0.06268417835235596, - 0.01785731315612793, - 0.013600826263427734, - 0.03251159191131592, - 0.004789948463439941, - 0.020105600357055664, - 0.014394044876098633, - 0.024690985679626465, - 0.011831402778625488, - 0.055129289627075195, - 0.07187914848327637, - 0.06473255157470703, - 0.027058124542236328, - 0.005427241325378418, - 0.04235970973968506, - 0.015183091163635254, - 0.00305938720703125, - 0.025268077850341797, - 0.006536722183227539, - 0.0005422830581665039, - 0.034375786781311035, - 0.014186739921569824, - 0.0007076263427734375, - 0.028910398483276367, - 0.011622428894042969, - 0.047987937927246094, - 0.06070244312286377, - 0.028030991554260254, - 0.028304576873779297, - 0.03342866897583008, - 0.012347221374511719, - 0.029720067977905273, - 0.02111637592315674, - 0.03616642951965332, - 0.005850553512573242, - 0.08308291435241699, - 0.0072127580642700195, - 0.0825357437133789, - 0.0035065412521362305, - 0.005117654800415039, - 0.0596623420715332, - 0.03490853309631348, - 0.031522274017333984, - 0.007953763008117676, - 0.005391955375671387, - 0.014367461204528809, - 0.02467358112335205, - 0.061481475830078125, - 0.03773510456085205, - 0.008138179779052734, - 0.001521468162536621, - 0.022734403610229492, - 0.04232656955718994, - 0.01712620258331299, - 0.017719268798828125, - 0.026234149932861328, - 0.018645286560058594, - 0.001847982406616211, - 0.05839979648590088, - 0.007443070411682129, - 0.03428506851196289, - 0.0459439754486084, - 0.006932258605957031, - 0.04693150520324707, - 0.06457984447479248, - 0.012333035469055176, - 0.048383116722106934, - 0.010037660598754883, - 0.005172610282897949, - 0.008793473243713379, - 0.05316305160522461, - 0.04164719581604004, - 0.03061997890472412, - 0.05815613269805908, - 0.039797306060791016, - 0.036249399185180664, - 0.007024168968200684, - 0.006313920021057129, - 0.018605470657348633, - 0.01715826988220215, - 0.005455136299133301, - 0.030709385871887207, - 0.0016916990280151367, - 0.01568436622619629, - 0.0007989406585693359, - 0.005413413047790527, - 0.017318248748779297, - 0.00889730453491211, - 0.047725677490234375, - 0.026934146881103516, - 0.03321266174316406, - 0.025157451629638672, - 0.004826784133911133, - 0.0313410758972168, - 0.07307672500610352, - 0.1055610179901123, - 0.00887608528137207, - 0.021292805671691895, - 0.020660042762756348, - 0.031017422676086426, - 0.0035266876220703125, - 0.04639732837677002, - 0.011294841766357422, - 0.018184781074523926, - 0.0032258033752441406, - 0.00868070125579834, - 0.04356074333190918, - 0.0048209428787231445, - 0.007168769836425781, - 0.035839080810546875, - 0.02240443229675293, - 0.025835037231445312, - 0.015337228775024414, - 0.04610919952392578, - 0.017163515090942383, - 0.03175616264343262, - 0.004974484443664551, - 0.03964996337890625, - 0.01724541187286377, - 0.014495372772216797, - 0.03422248363494873, - 0.0017906427383422852, - 0.013342857360839844, - 0.004076600074768066, - 0.04071462154388428, - 0.03718090057373047, - 0.0011807680130004883, - 0.023608684539794922, - 0.021660685539245605, - 0.048236727714538574, - 0.013562560081481934, - 0.02722620964050293, - 0.007595181465148926, - 0.02799510955810547, - 0.033263564109802246, - 0.018068552017211914, - 0.03100109100341797, - 0.006099820137023926, - 0.021076440811157227, - 0.007283806800842285, - 0.029189467430114746, - 0.03753018379211426, - 0.02520585060119629, - 0.026172161102294922, - 0.012612342834472656, - 5.435943603515625e-05, - 0.0036661624908447266, - 0.03299832344055176, - 0.0043599605560302734, - 0.025807619094848633, - 0.0028595924377441406, - 0.05163741111755371, - 0.039363861083984375, - 0.06645703315734863, - 0.01284945011138916, - 0.03552663326263428, - 0.005705475807189941, - 0.02078068256378174, - 0.0003789663314819336, - 0.008777379989624023, - 0.06277227401733398, - 0.040865540504455566, - 0.03195500373840332, - 0.029223084449768066, - 0.05093681812286377, - 0.000171661376953125, - 0.026433944702148438, - 0.032697081565856934, - 0.031455278396606445, - 0.02600562572479248, - 0.017885923385620117, - 0.010573148727416992, - 0.006321907043457031, - 0.008530974388122559, - 0.0009256601333618164, - 0.06937289237976074, - 0.03742837905883789, - 0.06496405601501465, - 0.02094423770904541, - 0.08072865009307861, - 0.042467713356018066, - 0.0371781587600708, - 0.042603135108947754, - 0.033988118171691895, - 0.03301537036895752, - 0.026096105575561523, - 0.008254528045654297, - 0.027424335479736328, - 0.026888132095336914, - 0.03532075881958008, - 0.021154046058654785, - 0.05698823928833008, - 0.027779459953308105, - 0.034767746925354004, - 0.06851935386657715, - 0.05439257621765137, - 0.03397536277770996, - 0.00946652889251709, - 0.009204983711242676, - 0.0002582073211669922, - 0.053922057151794434, - 0.06592488288879395, - 0.009032726287841797, - 0.005199790000915527, - 0.04642379283905029, - 0.027013301849365234, - 0.014015793800354004, - 0.05025935173034668, - 0.042731404304504395, - 9.59634780883789e-05, - 0.020435214042663574, - 0.011276602745056152, - 0.0376964807510376, - 0.002262711524963379, - 0.030743718147277832, - 0.00568699836730957, - 0.01585829257965088, - 0.028719782829284668, - 0.01347970962524414, - 0.04683220386505127, - 0.024127721786499023, - 0.007038712501525879, - 0.0062313079833984375, - 0.03250730037689209, - 0.01397097110748291, - 0.01488792896270752, - 0.009067893028259277, - 0.03275346755981445, - 0.02313554286956787, - 0.008265137672424316, - 0.02996540069580078, - 0.012590646743774414, - 0.00832974910736084, - 0.029410839080810547, - 0.046862125396728516, - 0.01862633228302002, - 0.041391968727111816, - 0.02602517604827881, - 0.0021381378173828125, - 0.030749201774597168, - 0.02190077304840088, - 0.0174710750579834, - 0.05717456340789795, - 0.033315062522888184, - 0.009869217872619629, - 0.04308044910430908, - 0.020694851875305176, - 0.0005731582641601562, - 0.023563265800476074, - 0.020517945289611816, - 0.06843161582946777, - 0.012196540832519531, - 0.02538478374481201, - 0.039076805114746094, - 0.007237553596496582, - 0.022450685501098633, - 0.006977438926696777, - 0.0362168550491333, - 0.03475642204284668, - 0.008167028427124023, - 0.0077964067459106445, - 0.021472573280334473, - 0.006074428558349609, - 0.0017334222793579102, - 0.06812810897827148, - 0.0009781122207641602, - 0.019594907760620117, - 0.009956836700439453, - 0.04351353645324707, - 0.0713510513305664, - 0.010373353958129883, - 0.018572092056274414, - 0.01984262466430664, - 0.018563032150268555, - 0.008592605590820312, - 0.028069138526916504, - 0.028410911560058594, - 0.0005223751068115234, - 0.09799063205718994, - 0.042878150939941406, - 0.011948347091674805, - 0.01604139804840088, - 0.04196345806121826, - 0.04741203784942627, - 0.0783243179321289, - 0.0005047321319580078, - 0.007082343101501465, - 0.027284741401672363, - 0.02172243595123291, - 0.020215511322021484, - 0.014740586280822754, - 0.017022013664245605, - 0.061939120292663574, - 0.03070211410522461, - 0.03725600242614746, - 0.006193280220031738, - 0.004670858383178711, - 0.010457754135131836, - 0.009970664978027344, - 0.0202176570892334, - 0.03438079357147217, - 0.013471126556396484, - 0.01806485652923584, - 0.04494452476501465, - 0.010747551918029785, - 0.04555702209472656, - 0.047707557678222656, - 0.030678868293762207, - 0.017946362495422363, - 0.02148735523223877, - 0.0228959321975708, - 0.015594959259033203, - 0.008260130882263184, - 0.0070503950119018555, - 0.019620776176452637, - 0.0025033950805664062, - 0.02297234535217285, - 0.010951042175292969, - 0.005326271057128906, - 0.03557777404785156, - 0.012518167495727539, - 0.011419534683227539, - 0.015132904052734375, - 0.0035599470138549805, - 0.07267963886260986, - 0.0002887248992919922, - 0.013150334358215332, - 0.00955820083618164, - 0.017708539962768555, - 0.004257798194885254, - 0.030464768409729004, - 0.043357253074645996, - 0.03809678554534912, - 0.025492072105407715, - 0.01633918285369873, - 0.022685647010803223, - 0.015779852867126465, - 0.004143238067626953, - 0.014087677001953125, - 0.021713972091674805, - 0.023508071899414062, - 0.0014908313751220703, - 0.01819443702697754, - 0.02194046974182129, - 0.009075403213500977, - 0.04607963562011719, - 0.0260847806930542, - 0.0012204647064208984, - 0.05915474891662598, - 0.023191332817077637, - 0.0025784969329833984, - 0.0386737585067749, - 0.03379082679748535, - 0.0787045955657959, - 0.026444673538208008, - 0.031758785247802734, - 0.006943464279174805, - 0.01636362075805664, - 0.06434822082519531, - 0.006554007530212402, - 0.005404472351074219, - 0.020830988883972168, - 0.056127190589904785, - 0.01818215847015381, - 0.017619609832763672, - 0.007700204849243164, - 0.06507861614227295, - 0.03965103626251221, - 0.058675527572631836, - 0.04220592975616455, - 0.004979372024536133, - 0.013390183448791504, - 0.008945584297180176, - 0.028723597526550293, - 0.03504836559295654, - 0.02225673198699951, - 0.04126155376434326, - 0.0633314847946167, - 0.017235755920410156, - 0.029152989387512207, - 0.030594229698181152, - 0.051749229431152344, - 0.025365710258483887, - 0.09467434883117676, - 0.016354084014892578, - 0.010699629783630371, - 0.06330621242523193, - 0.00042641162872314453, - 0.029636263847351074, - 0.02634882926940918, - 0.0010027885437011719, - 0.008626818656921387, - 0.030380606651306152, - 0.0046350955963134766, - 0.0027521848678588867, - 0.0021185874938964844, - 0.031702637672424316, - 0.009645342826843262, - 0.01875436305999756, - 0.021664142608642578, - 0.031143665313720703, - 0.00017344951629638672, - 0.06706714630126953, - 0.058580756187438965, - 0.021125435829162598, - 0.04197108745574951, - 0.016173601150512695, - 0.05602681636810303, - 0.03455042839050293, - 0.008849620819091797, - 0.006842970848083496, - 0.0739814043045044, - 0.027873754501342773, - 0.0020682811737060547, - 0.04645740985870361, - 0.02694988250732422, - 0.02200138568878174, - 0.015806913375854492, - 0.01965188980102539, - 0.016826868057250977, - 0.008503913879394531, - 0.016564607620239258, - 0.018509984016418457, - 0.05444896221160889, - 0.037287235260009766, - 0.02328205108642578, - 0.011379599571228027, - 0.003239750862121582, - 0.03797316551208496, - 0.03483092784881592, - 0.04155421257019043, - 0.04601633548736572, - 0.045119643211364746, - 0.032274842262268066, - 0.050664663314819336, - 0.06564474105834961, - 0.07194745540618896, - 0.008718013763427734, - 0.013609647750854492, - 0.03273940086364746, - 0.01871013641357422, - 0.03957951068878174, - 0.03913009166717529, - 0.016238093376159668, - 0.0029109716415405273, - 0.05079221725463867, - 0.0060613155364990234, - 0.01709890365600586, - 0.032904744148254395, - 0.02032911777496338, - 0.0047359466552734375, - 0.007105588912963867, - 0.024810194969177246, - 0.0001119375228881836, - 0.05537235736846924, - 0.0007742643356323242, - 0.026880741119384766, - 0.00820314884185791, - 0.004286289215087891, - 0.06143081188201904, - 0.0028017759323120117, - 0.03174173831939697, - 0.019001245498657227, - 0.025851845741271973, - 0.014474034309387207, - 0.007854223251342773, - 0.008213400840759277, - 0.04052424430847168, - 0.03004765510559082, - 0.00833272933959961, - 0.02078425884246826, - 0.0021964311599731445, - 0.02320396900177002, - 0.07152581214904785, - 0.023356318473815918, - 0.02214980125427246, - 0.021517395973205566, - 0.0029006004333496094, - 0.01383209228515625, - 0.04451394081115723, - 0.0474323034286499, - 0.055545926094055176, - 0.0037053823471069336, - 0.0346142053604126, - 0.05885004997253418, - 0.07009303569793701, - 0.046285390853881836, - 0.016240358352661133, - 0.038791537284851074, - 0.0028644800186157227, - 0.0012307167053222656, - 0.006321430206298828, - 0.09548604488372803, - 0.12830615043640137, - 0.0021554231643676758, - 0.021143674850463867, - 0.03722572326660156, - 0.009965896606445312, - 0.011339306831359863, - 0.05622410774230957, - 0.004357814788818359, - 0.02645695209503174, - 0.012032747268676758, - 0.034461140632629395, - 0.02204155921936035, - 0.001203775405883789, - 0.01036369800567627, - 0.0258558988571167, - 0.03539717197418213, - 0.021517157554626465, - 0.011852025985717773, - 0.026900291442871094, - 0.04048192501068115, - 0.004843473434448242, - 0.017600297927856445, - 0.0630563497543335, - 0.0016547441482543945, - 0.0005823373794555664, - 0.03563535213470459, - 0.018603801727294922, - 0.045543551445007324, - 0.006263017654418945, - 0.0008251667022705078, - 0.019312381744384766, - 0.015883684158325195, - 0.030180931091308594, - 0.011677861213684082, - 0.009241342544555664, - 0.030431151390075684, - 0.0025442838668823242, - 0.00018608570098876953, - 0.0306624174118042, - 0.06827545166015625, - 0.01977980136871338, - 0.009699463844299316, - 0.03437507152557373, - 0.0024524927139282227, - 0.033832669258117676, - 0.04192698001861572, - 0.005728602409362793, - 0.016496658325195312, - 0.024745583534240723, - 0.008756637573242188, - 0.0025055408477783203, - 0.0038869380950927734, - 0.0037842988967895508, - 0.007982730865478516, - 0.01302802562713623, - 0.054975032806396484, - 0.01564502716064453, - 0.0354229211807251, - 0.0030084848403930664, - 0.0006400346755981445, - 0.036589741706848145, - 0.028284072875976562, - 0.01991260051727295, - 0.020567893981933594, - 0.03815436363220215, - 0.009584307670593262, - 0.06465315818786621, - 0.019718527793884277, - 0.0032129287719726562, - 0.011451125144958496, - 0.022922158241271973, - 0.018777966499328613, - 0.0034568309783935547, - 0.0022689104080200195, - 0.03609132766723633, - 0.043549299240112305, - 0.026358842849731445, - 0.008018851280212402, - 0.06010007858276367, - 0.008083343505859375, - 0.00019109249114990234, - 5.710124969482422e-05, - 0.0026475191116333008, - 0.004250526428222656, - 0.0070531368255615234, - 0.020048975944519043, - 0.01724529266357422, - 0.012560486793518066, - 0.08635711669921875, - 0.09507405757904053, - 0.011137723922729492, - 0.019579648971557617, - 0.004840970039367676, - 0.0006604194641113281, - 0.016829848289489746, - 0.0023882389068603516, - 0.006535172462463379, - 0.002608776092529297, - 0.01885807514190674, - 0.019695758819580078, - 0.024455547332763672, - 0.003298044204711914, - 0.0033991336822509766, - 0.02634751796722412, - 0.001093745231628418, - 0.01723623275756836, - 0.02575075626373291, - 0.007507681846618652, - 0.02666294574737549, - 0.0421980619430542, - 0.009227752685546875, - 0.019479870796203613, - 0.006572723388671875, - 0.030834078788757324, - 0.02314126491546631, - 0.014407873153686523, - 0.009876608848571777, - 0.031967878341674805, - 0.02395331859588623, - 0.004391312599182129, - 0.01951467990875244, - 0.0057260990142822266, - 0.00463259220123291, - 0.02718806266784668, - 0.002222895622253418, - 0.011349201202392578, - 0.05070352554321289, - 0.02309584617614746, - 0.025798916816711426, - 0.027282238006591797, - 0.006098747253417969, - 0.0033382177352905273, - 0.004301905632019043, - 0.05380523204803467, - 0.003464221954345703, - 0.010254383087158203, - 0.010171651840209961, - 0.017217636108398438, - 0.05530893802642822, - 0.012282848358154297, - 0.048491835594177246, - 0.0009679794311523438, - 0.012089133262634277, - 0.0625535249710083, - 0.05852198600769043, - 0.00011289119720458984, - 0.020730972290039062, - 0.04346895217895508, - 0.015629887580871582, - 0.028569936752319336, - 0.011812210083007812, - 0.05343329906463623, - 0.0116729736328125, - 0.038094401359558105, - 0.0004972219467163086, - 0.027068734169006348, - 0.01564180850982666, - 0.05506765842437744, - 0.0014276504516601562, - 0.01857602596282959, - 0.009235858917236328, - 0.056444644927978516, - 0.01529383659362793, - 0.04725944995880127, - 0.04411959648132324, - 0.021634578704833984, - 0.03810131549835205, - 0.01417386531829834, - 0.0026302337646484375, - 0.05140995979309082, - 0.04048287868499756, - 0.022857666015625, - 0.0011255741119384766, - 0.01574385166168213, - 0.018016457557678223, - 0.05527091026306152, - 0.05180239677429199, - 0.03290736675262451, - 0.029366731643676758, - 0.0020842552185058594, - 0.0015475749969482422, - 0.025968074798583984, - 0.03671157360076904, - 0.041208863258361816, - 0.025899648666381836, - 0.055767178535461426, - 0.04995322227478027, - 0.023145318031311035, - 0.02770555019378662, - 0.02836894989013672, - 0.03047001361846924, - 0.02102971076965332, - 0.0087202787399292, - 0.07584643363952637, - 0.06727206707000732, - 0.10133934020996094, - 0.014473915100097656, - 0.027866244316101074, - 0.026610493659973145, - 0.05094718933105469, - 0.08704423904418945, - 0.017512917518615723, - 0.030344367027282715, - 0.01170492172241211, - 0.004224300384521484, - 0.04029715061187744, - 0.035115957260131836, - 0.031983256340026855, - 0.04827678203582764, - 0.009752154350280762, - 0.049883365631103516, - 0.0164945125579834, - 0.04274570941925049, - 0.059061527252197266, - 0.024154186248779297, - 0.0064470767974853516, - 0.015037775039672852, - 0.03628551959991455, - 0.046079158782958984, - 0.017793774604797363, - 0.011827230453491211, - 0.0007588863372802734, - 0.005548238754272461, - 0.004132866859436035, - 0.02529466152191162, - 0.01293337345123291, - 0.024954676628112793, - 0.01041865348815918, - 0.059099793434143066, - 0.0029599666595458984, - 0.0686417818069458, - 0.0015749931335449219, - 0.06435000896453857, - 0.011086702346801758, - 0.024601221084594727, - 0.015983939170837402, - 0.049498558044433594, - 0.004620790481567383, - 0.03288125991821289, - 0.0118941068649292, - 0.002667665481567383, - 0.0034570693969726562, - 0.04005730152130127, - 0.023100972175598145, - 0.03840219974517822, - 0.035158634185791016, - 0.041796326637268066, - 0.034033894538879395, - 0.010229110717773438, - 0.01341867446899414, - 0.008992433547973633, - 0.0031381845474243164, - 0.013555288314819336, - 0.005812287330627441, - 0.02899491786956787, - 0.007002711296081543, - 0.023888468742370605, - 0.02305591106414795, - 0.029938578605651855, - 0.02115309238433838, - 0.0012295246124267578, - 0.008917808532714844, - 0.02471292018890381, - 0.06904184818267822, - 0.013787269592285156, - 0.02442026138305664, - 0.020473361015319824, - 0.00944507122039795, - 0.022838592529296875, - 0.04648697376251221, - 0.006484866142272949, - 0.005326271057128906, - 0.0014001131057739258, - 0.017049431800842285, - 0.018456220626831055, - 0.006988167762756348, - 0.017749905586242676, - 0.0030753612518310547, - 0.023991107940673828, - 0.017352581024169922, - 0.02114427089691162, - 0.039374709129333496, - 0.03257286548614502, - 0.02949237823486328, - 0.00516963005065918, - 0.011461377143859863, - 0.01830875873565674, - 0.012368559837341309, - 0.059349894523620605 - ], - "avg_deviation": 0.02514539286494255, - "failed": false - }, - { - "molecule_name": "carbon-carbon (double)", - "deviation_trajectory": [ - 0.0, - 0.004250168800354004, - 0.001507401466369629, - 0.02177262306213379, - 0.00898277759552002, - 0.0059517621994018555, - 0.0670548677444458, - 0.014041304588317871, - 0.018934249877929688, - 0.006243348121643066, - 0.007616639137268066, - 0.030841708183288574, - 0.04055523872375488, - 0.01567554473876953, - 0.015531301498413086, - 0.0005662441253662109, - 0.005305767059326172, - 0.0248565673828125, - 0.022961854934692383, - 0.031736135482788086, - 0.033031344413757324, - 0.012657999992370605, - 0.01210474967956543, - 0.03525745868682861, - 0.00712740421295166, - 0.03260016441345215, - 0.007390856742858887, - 0.0025304555892944336, - 0.00200653076171875, - 0.0035347938537597656, - 0.021204710006713867, - 0.002215862274169922, - 0.023322224617004395, - 0.015201449394226074, - 0.014189362525939941, - 0.01097404956817627, - 0.00864875316619873, - 0.04718518257141113, - 0.0020967721939086914, - 0.026805639266967773, - 0.010358095169067383, - 0.01548147201538086, - 0.03626739978790283, - 0.019421815872192383, - 0.02744114398956299, - 0.014474630355834961, - 0.037897467613220215, - 0.018550872802734375, - 0.0015869140625, - 0.01907515525817871, - 0.019562721252441406, - 0.025618672370910645, - 0.01366889476776123, - 0.012806057929992676, - 0.0028667449951171875, - 0.011580109596252441, - 0.029216647148132324, - 0.014375448226928711, - 0.009233593940734863, - 0.010071039199829102, - 0.010331273078918457, - 0.012976408004760742, - 0.04321885108947754, - 0.012042760848999023, - 0.027295947074890137, - 0.033040404319763184, - 0.015374422073364258, - 0.0038603544235229492, - 0.02889728546142578, - 0.015025019645690918, - 0.031674981117248535, - 0.010877370834350586, - 0.01028597354888916, - 0.053218960762023926, - 0.042027950286865234, - 0.008358597755432129, - 0.005926370620727539, - 0.041855454444885254, - 0.0009028911590576172, - 0.011420726776123047, - 0.017589449882507324, - 0.006133913993835449, - 0.003088712692260742, - 0.011919140815734863, - 0.01643538475036621, - 0.007998943328857422, - 0.006521105766296387, - 0.02707648277282715, - 0.0013388395309448242, - 0.00815129280090332, - 0.028074145317077637, - 0.021278858184814453, - 0.04178512096405029, - 0.02559506893157959, - 0.01739025115966797, - 0.008406400680541992, - 0.04387187957763672, - 0.008469104766845703, - 0.020375490188598633, - 0.028960227966308594, - 0.020908117294311523, - 0.026409506797790527, - 0.00014722347259521484, - 0.0405886173248291, - 0.004035830497741699, - 0.05794811248779297, - 0.012679338455200195, - 0.02626490592956543, - 0.0445399284362793, - 0.007326841354370117, - 0.008616209030151367, - 0.01869368553161621, - 0.0020036697387695312, - 0.027652978897094727, - 0.015306353569030762, - 0.0012214183807373047, - 0.003344297409057617, - 0.009258508682250977, - 0.014143705368041992, - 0.010123252868652344, - 0.005141496658325195, - 0.004240512847900391, - 0.006854414939880371, - 0.01589202880859375, - 0.0035266876220703125, - 0.01189887523651123, - 0.029865384101867676, - 0.0034853219985961914, - 0.010294675827026367, - 0.00770878791809082, - 0.0031996965408325195, - 0.03630340099334717, - 0.027008056640625, - 0.002632617950439453, - 0.0054395198822021484, - 0.013483405113220215, - 0.04466104507446289, - 0.005797147750854492, - 0.007991313934326172, - 0.012280821800231934, - 0.03007674217224121, - 0.04436159133911133, - 0.02298283576965332, - 0.0168304443359375, - 0.001408696174621582, - 0.005385756492614746, - 0.029563426971435547, - 0.012482285499572754, - 0.006523609161376953, - 0.04113924503326416, - 0.018311381340026855, - 0.007732033729553223, - 0.005030632019042969, - 0.008228659629821777, - 0.020690560340881348, - 0.01738286018371582, - 0.015692949295043945, - 0.04253530502319336, - 0.02654707431793213, - 0.0016493797302246094, - 0.022771000862121582, - 0.010350942611694336, - 0.0028634071350097656, - 0.012903690338134766, - 0.004543900489807129, - 0.026035308837890625, - 0.03374981880187988, - 0.034040093421936035, - 0.023702025413513184, - 0.010573863983154297, - 0.031359195709228516, - 0.033521413803100586, - 0.011265397071838379, - 0.03142189979553223, - 0.012995600700378418, - 0.0011307001113891602, - 0.012239813804626465, - 0.001270294189453125, - 0.0263441801071167, - 0.04289424419403076, - 0.01026010513305664, - 0.021100521087646484, - 0.004708766937255859, - 0.005080699920654297, - 0.03299868106842041, - 0.02354109287261963, - 0.0341571569442749, - 0.001778721809387207, - 0.002465963363647461, - 0.00871121883392334, - 0.026916146278381348, - 0.008937954902648926, - 0.010243773460388184, - 0.019976496696472168, - 0.0058782100677490234, - 0.004518866539001465, - 0.03563201427459717, - 0.021481633186340332, - 0.0056188106536865234, - 0.0299837589263916, - 0.0014060735702514648, - 0.032151103019714355, - 0.04299592971801758, - 0.023172616958618164, - 0.014051079750061035, - 0.029577016830444336, - 0.02871561050415039, - 0.007980704307556152, - 0.016548752784729004, - 0.014325499534606934, - 0.016277790069580078, - 0.007837176322937012, - 0.024042129516601562, - 0.025386571884155273, - 0.009205222129821777, - 0.010344505310058594, - 0.012846231460571289, - 0.016267061233520508, - 0.0012170076370239258, - 0.04829668998718262, - 0.006724357604980469, - 0.01101219654083252, - 0.005449771881103516, - 0.00834798812866211, - 0.018415093421936035, - 0.0077478885650634766, - 0.04252278804779053, - 0.008228302001953125, - 0.03106856346130371, - 0.016825437545776367, - 0.011253833770751953, - 0.005735516548156738, - 0.015457987785339355, - 0.02653801441192627, - 0.014969348907470703, - 0.019345879554748535, - 0.007650971412658691, - 0.003668665885925293, - 0.013129711151123047, - 0.034066200256347656, - 0.02374434471130371, - 0.016895174980163574, - 0.01669931411743164, - 0.011971592903137207, - 0.010178685188293457, - 0.02969229221343994, - 0.018315792083740234, - 0.006139397621154785, - 0.04789018630981445, - 0.015709996223449707, - 0.006844520568847656, - 0.043195366859436035, - 0.0052329301834106445, - 0.01776564121246338, - 0.03811323642730713, - 0.011676549911499023, - 0.023296475410461426, - 0.0155104398727417, - 0.0077430009841918945, - 0.009441137313842773, - 0.018008828163146973, - 0.017146825790405273, - 0.0006468296051025391, - 0.024639606475830078, - 0.0013699531555175781, - 0.016112923622131348, - 0.015468239784240723, - 0.029759764671325684, - 0.003880143165588379, - 0.017945170402526855, - 0.0179518461227417, - 0.0027617216110229492, - 0.016001105308532715, - 0.008708596229553223, - 0.02741706371307373, - 0.003750443458557129, - 0.03445768356323242, - 0.013502120971679688, - 0.01121056079864502, - 0.013592839241027832, - 0.0102614164352417, - 0.011738419532775879, - 0.02081918716430664, - 0.004063606262207031, - 0.006202578544616699, - 0.009074926376342773, - 0.0050019025802612305, - 0.048189520835876465, - 0.027420639991760254, - 0.05141043663024902, - 0.010001182556152344, - 0.012477636337280273, - 0.004664421081542969, - 0.0129774808883667, - 0.009430527687072754, - 0.02303600311279297, - 0.0014587640762329102, - 0.04041564464569092, - 0.018515586853027344, - 0.012876749038696289, - 0.03339886665344238, - 0.047478556632995605, - 0.01684558391571045, - 0.013925433158874512, - 0.009548306465148926, - 0.038306474685668945, - 0.008318424224853516, - 0.03222095966339111, - 0.006392717361450195, - 0.0003739595413208008, - 0.012252569198608398, - 0.0102616548538208, - 0.02180767059326172, - 0.023740172386169434, - 0.005172014236450195, - 0.003861665725708008, - 0.020009398460388184, - 0.002000570297241211, - 0.007188558578491211, - 0.006254315376281738, - 0.015737414360046387, - 0.049646854400634766, - 0.02501356601715088, - 0.010066390037536621, - 0.0002486705780029297, - 0.01805281639099121, - 0.0037925243377685547, - 0.017584681510925293, - 0.004692435264587402, - 0.03732657432556152, - 0.022112131118774414, - 0.0041353702545166016, - 0.02762281894683838, - 0.035565853118896484, - 0.03123950958251953, - 0.008448362350463867, - 0.0005397796630859375, - 0.013076186180114746, - 0.00011026859283447266, - 0.032914042472839355, - 0.006721377372741699, - 0.015411853790283203, - 0.025994539260864258, - 0.013434052467346191, - 0.00857555866241455, - 0.008776426315307617, - 0.008916974067687988, - 0.025628209114074707, - 0.02390134334564209, - 0.034777283668518066, - 0.027460336685180664, - 0.00013339519500732422, - 0.013313651084899902, - 0.016260743141174316, - 0.011187434196472168, - 0.0005286931991577148, - 0.047632575035095215, - 0.007523179054260254, - 0.04467904567718506, - 0.010189175605773926, - 0.008095860481262207, - 0.003613114356994629, - 0.026926517486572266, - 0.009095549583435059, - 0.018962383270263672, - 0.005735874176025391, - 0.012343883514404297, - 0.04395174980163574, - 0.015524148941040039, - 0.027589917182922363, - 0.02410900592803955, - 0.014128923416137695, - 0.02182447910308838, - 0.006596207618713379, - 0.022396445274353027, - 0.011775374412536621, - 0.035497188568115234, - 0.02670443058013916, - 0.02064228057861328, - 0.0034096240997314453, - 0.0058896541595458984, - 0.018106698989868164, - 0.007625937461853027, - 0.005079030990600586, - 0.004713773727416992, - 0.007628679275512695, - 0.0060307979583740234, - 0.024636030197143555, - 0.010206460952758789, - 0.06318378448486328, - 0.028808236122131348, - 0.014832019805908203, - 0.0072509050369262695, - 0.0029044151306152344, - 0.020255446434020996, - 0.006361603736877441, - 0.011560440063476562, - 0.0019286870956420898, - 0.02057790756225586, - 0.023596644401550293, - 0.015177369117736816, - 0.023784637451171875, - 0.003428816795349121, - 0.01632857322692871, - 0.019518256187438965, - 0.025517702102661133, - 0.0030727386474609375, - 0.011803269386291504, - 0.011392474174499512, - 0.025335073471069336, - 0.009824037551879883, - 0.004885673522949219, - 0.0008734464645385742, - 0.002689957618713379, - 0.013838052749633789, - 0.021468281745910645, - 0.02725088596343994, - 0.0014977455139160156, - 0.021822333335876465, - 0.041788458824157715, - 0.02203691005706787, - 0.013234734535217285, - 0.009583115577697754, - 0.02003931999206543, - 0.01789069175720215, - 0.04379093647003174, - 0.04342067241668701, - 0.022358298301696777, - 0.00519716739654541, - 0.006931424140930176, - 0.00773167610168457, - 0.026308059692382812, - 0.01896965503692627, - 0.0031375885009765625, - 0.0022832155227661133, - 0.012650728225708008, - 0.018257856369018555, - 0.00773930549621582, - 0.008362054824829102, - 0.03728163242340088, - 0.01685023307800293, - 0.012390613555908203, - 0.024309158325195312, - 0.014103174209594727, - 0.02997910976409912, - 0.0020350217819213867, - 0.03122854232788086, - 0.03220093250274658, - 0.02851128578186035, - 0.043318748474121094, - 0.01034700870513916, - 0.030700325965881348, - 0.003952145576477051, - 0.00979471206665039, - 0.008074045181274414, - 0.021916747093200684, - 0.01241159439086914, - 0.019498586654663086, - 0.004645824432373047, - 0.0014287233352661133, - 0.0071305036544799805, - 0.018491029739379883, - 0.008302569389343262, - 0.010219097137451172, - 0.0004029273986816406, - 0.0023577213287353516, - 0.01859426498413086, - 0.00989067554473877, - 0.01949453353881836, - 0.011937260627746582, - 0.023518681526184082, - 0.022673845291137695, - 0.00012302398681640625, - 0.006826281547546387, - 0.04349470138549805, - 0.02641761302947998, - 0.001346588134765625, - 0.02147364616394043, - 0.021029949188232422, - 0.009067773818969727, - 0.01458597183227539, - 0.043238162994384766, - 0.026685476303100586, - 0.014098763465881348, - 0.0031223297119140625, - 0.03172874450683594, - 0.04926717281341553, - 0.02736973762512207, - 0.007479548454284668, - 0.016602516174316406, - 0.00012230873107910156, - 0.003341078758239746, - 0.028089404106140137, - 0.01504063606262207, - 0.058064818382263184, - 0.06243884563446045, - 0.047393083572387695, - 4.279613494873047e-05, - 0.016376972198486328, - 0.0007623434066772461, - 0.012789368629455566, - 0.02101457118988037, - 0.03362727165222168, - 0.009534478187561035, - 0.009818553924560547, - 0.011104345321655273, - 0.03109145164489746, - 0.005609631538391113, - 0.026255249977111816, - 0.019180893898010254, - 0.010535836219787598, - 0.0027681589126586914, - 0.015320539474487305, - 0.0028322935104370117, - 0.027434229850769043, - 0.04322183132171631, - 0.001984834671020508, - 0.032270073890686035, - 0.0494539737701416, - 0.012906789779663086, - 0.013052582740783691, - 0.024855494499206543, - 0.03487694263458252, - 0.019324660301208496, - 0.030758380889892578, - 0.04244637489318848, - 0.0015673637390136719, - 0.008420944213867188, - 0.022403955459594727, - 0.004052519798278809, - 0.04594707489013672, - 0.024791836738586426, - 0.024576902389526367, - 0.026060938835144043, - 0.017539381980895996, - 0.03517019748687744, - 0.007833600044250488, - 0.01741313934326172, - 0.013455986976623535, - 0.0343167781829834, - 0.029283761978149414, - 0.020793676376342773, - 0.02343165874481201, - 0.015590310096740723, - 0.01332998275756836, - 0.002851247787475586, - 0.012609124183654785, - 0.02851414680480957, - 0.014698624610900879, - 0.02635812759399414, - 0.025255203247070312, - 0.0017991065979003906, - 0.027237653732299805, - 0.024200081825256348, - 0.011123895645141602, - 0.006230354309082031, - 0.025953054428100586, - 0.011597633361816406, - 0.015630245208740234, - 0.021565675735473633, - 0.025971055030822754, - 0.0016367435455322266, - 0.006471037864685059, - 0.016477465629577637, - 0.029687047004699707, - 0.0059909820556640625, - 0.0071277618408203125, - 0.00490725040435791, - 0.020064949989318848, - 0.009840607643127441, - 0.013338565826416016, - 0.0037876367568969727, - 0.012230157852172852, - 0.03623759746551514, - 0.023185253143310547, - 0.025217890739440918, - 0.02696859836578369, - 0.01716482639312744, - 0.012539148330688477, - 0.03359997272491455, - 0.03009343147277832, - 0.006361126899719238, - 0.015381693840026855, - 0.0026465654373168945, - 0.009740233421325684, - 0.018508315086364746, - 0.012479543685913086, - 0.01269221305847168, - 0.0017875432968139648, - 0.029654502868652344, - 0.0015988349914550781, - 0.0008115768432617188, - 0.014656782150268555, - 0.00029289722442626953, - 0.007670044898986816, - 0.026876330375671387, - 0.021689414978027344, - 0.023203611373901367, - 0.023956775665283203, - 0.032532453536987305, - 0.005373716354370117, - 0.019821882247924805, - 0.00941169261932373, - 0.005279421806335449, - 0.002964496612548828, - 0.013352513313293457, - 0.01250922679901123, - 0.016396641731262207, - 0.04342997074127197, - 0.02362346649169922, - 0.00017273426055908203, - 0.02570641040802002, - 0.021387577056884766, - 0.007552981376647949, - 0.002867579460144043, - 0.021656513214111328, - 0.011678695678710938, - 0.01938629150390625, - 0.005253314971923828, - 0.006005525588989258, - 0.008340954780578613, - 0.036350250244140625, - 0.0012420415878295898, - 0.022806882858276367, - 0.01185619831085205, - 0.0055730342864990234, - 0.012524843215942383, - 0.0046122074127197266, - 0.012114405632019043, - 0.02007746696472168, - 0.013007044792175293, - 0.021323561668395996, - 0.003642439842224121, - 0.026789307594299316, - 0.003897547721862793, - 0.005919218063354492, - 0.022335052490234375, - 0.003885626792907715, - 0.04819905757904053, - 0.012282252311706543, - 0.005051136016845703, - 0.00967860221862793, - 0.011136770248413086, - 0.009331822395324707, - 0.028084158897399902, - 0.001998305320739746, - 0.014621138572692871, - 0.018483281135559082, - 0.003061532974243164, - 0.024144768714904785, - 0.010481119155883789, - 0.0036891698837280273, - 0.007792830467224121, - 0.019397616386413574, - 0.012367486953735352, - 0.002208113670349121, - 0.010955572128295898, - 0.030961155891418457, - 0.02891242504119873, - 0.004746437072753906, - 0.009926438331604004, - 0.003265380859375, - 0.012250781059265137, - 0.015033245086669922, - 0.005427718162536621, - 0.014181971549987793, - 0.020880937576293945, - 0.012549519538879395, - 0.0061141252517700195, - 0.009506464004516602, - 0.003314495086669922, - 0.005781888961791992, - 0.027416467666625977, - 0.005361318588256836, - 0.0008069276809692383, - 0.01720893383026123, - 0.02832770347595215, - 0.0001354217529296875, - 0.02080667018890381, - 0.00609278678894043, - 0.007492423057556152, - 0.005167841911315918, - 0.0110396146774292, - 0.01928102970123291, - 0.018122315406799316, - 0.010425329208374023, - 0.02208244800567627, - 0.024419546127319336, - 0.03482949733734131, - 0.016823530197143555, - 0.006390094757080078, - 0.00558924674987793, - 0.034085869789123535, - 0.05115807056427002, - 0.009832978248596191, - 0.010669231414794922, - 0.009824037551879883, - 0.013376712799072266, - 0.013551592826843262, - 0.03961968421936035, - 0.0129622220993042, - 0.004161477088928223, - 0.004941344261169434, - 0.022840499877929688, - 0.014614105224609375, - 0.029620647430419922, - 0.0026892423629760742, - 0.004287123680114746, - 0.024390220642089844, - 0.0260542631149292, - 0.02253556251525879, - 0.013272523880004883, - 0.03607332706451416, - 0.008937716484069824, - 0.004119396209716797, - 0.004477381706237793, - 0.01135563850402832, - 0.0021935701370239258, - 0.0334700345993042, - 0.015479207038879395, - 0.011547207832336426, - 0.003945589065551758, - 0.02257680892944336, - 0.0035626888275146484, - 0.006550431251525879, - 0.004290580749511719, - 0.0005785226821899414, - 0.012010693550109863, - 0.012981057167053223, - 0.03724348545074463, - 0.011560440063476562, - 0.014970064163208008, - 0.009505033493041992, - 0.02134239673614502, - 0.0012009143829345703, - 0.05097925662994385, - 0.005331635475158691, - 0.05031776428222656, - 0.00883185863494873, - 0.0184556245803833, - 0.03563356399536133, - 0.004895448684692383, - 0.025107979774475098, - 0.03329730033874512, - 0.019788622856140137, - 0.021063685417175293, - 0.0054094791412353516, - 0.0011942386627197266, - 0.03586721420288086, - 0.003724336624145508, - 0.040258049964904785, - 0.0002244710922241211, - 0.0003548860549926758, - 0.024592161178588867, - 0.0020821094512939453, - 0.005043983459472656, - 0.023444294929504395, - 0.0011140108108520508, - 0.004606127738952637, - 0.018101930618286133, - 0.008896231651306152, - 0.00019550323486328125, - 0.0072776079177856445, - 0.027252197265625, - 0.0430220365524292, - 0.030542612075805664, - 0.0024181604385375977, - 0.010458588600158691, - 0.011656522750854492, - 0.017331361770629883, - 0.011985540390014648, - 0.01368415355682373, - 0.01990532875061035, - 0.05744802951812744, - 0.02083432674407959, - 0.01710343360900879, - 0.016872763633728027, - 0.013460516929626465, - 0.0013872385025024414, - 0.0170135498046875, - 0.00018131732940673828, - 0.012370586395263672, - 0.021478652954101562, - 0.01924431324005127, - 0.02492678165435791, - 0.019970297813415527, - 0.011394381523132324, - 0.008273720741271973, - 0.013672351837158203, - 0.0055391788482666016, - 0.03198134899139404, - 0.021223068237304688, - 0.014298319816589355, - 0.0006421804428100586, - 0.02339351177215576, - 0.04447364807128906, - 0.005711555480957031, - 0.0014837980270385742, - 0.001663804054260254, - 0.007269382476806641, - 0.02107405662536621, - 0.03906559944152832, - 0.012999534606933594, - 0.024329662322998047, - 0.010668754577636719, - 0.00232696533203125, - 0.00722348690032959, - 0.009880900382995605, - 0.010822653770446777, - 0.003949165344238281, - 0.0019038915634155273, - 0.01383674144744873, - 0.008423209190368652, - 0.009661197662353516, - 0.028882503509521484, - 0.02127516269683838, - 0.008588790893554688, - 0.021607041358947754, - 0.010088562965393066, - 0.006835579872131348, - 0.011849522590637207, - 0.008059144020080566, - 0.04163157939910889, - 0.003923654556274414, - 0.003351926803588867, - 0.01569986343383789, - 0.0031892061233520508, - 0.02379631996154785, - 0.026845932006835938, - 0.004948019981384277, - 0.01390993595123291, - 0.004462599754333496, - 0.017574787139892578, - 0.005092024803161621, - 0.019521713256835938, - 0.03530275821685791, - 0.0071631669998168945, - 0.02805328369140625, - 0.024409055709838867, - 0.013278484344482422, - 0.029781699180603027, - 0.018283367156982422, - 0.008731722831726074, - 0.029412150382995605, - 0.035079121589660645, - 0.011783480644226074, - 0.028421998023986816, - 0.017284035682678223, - 0.01755833625793457, - 0.028059840202331543, - 0.005648493766784668, - 0.02841639518737793, - 0.0029234886169433594, - 0.007458925247192383, - 0.003540635108947754, - 0.027086496353149414, - 0.004976630210876465, - 0.0011788606643676758, - 0.010912775993347168, - 0.05066561698913574, - 0.029087424278259277, - 0.02923572063446045, - 0.004271388053894043, - 0.013561129570007324, - 0.0374298095703125, - 0.014960289001464844, - 0.0167999267578125, - 0.01969587802886963, - 0.01387166976928711, - 0.004593253135681152, - 0.00482940673828125, - 0.0021723508834838867, - 0.0030280351638793945, - 0.01758277416229248, - 0.012787580490112305, - 0.019306540489196777, - 0.013564586639404297, - 0.043756961822509766, - 0.02415478229522705, - 0.020875930786132812, - 0.0029642581939697266, - 0.03519773483276367, - 0.008024454116821289, - 0.044153809547424316, - 0.03449976444244385, - 0.0052642822265625, - 0.008152484893798828, - 0.013764142990112305, - 0.0049512386322021484, - 0.010035991668701172, - 0.022866010665893555, - 0.003298521041870117, - 0.02093183994293213, - 0.042739152908325195, - 0.0018270015716552734, - 0.030975818634033203, - 0.0030480623245239258, - 0.008569598197937012, - 0.013217926025390625, - 0.04723656177520752, - 0.003874659538269043, - 0.005578160285949707, - 0.0194014310836792, - 0.011780261993408203, - 0.0021294355392456055, - 0.024531245231628418, - 0.01711249351501465, - 0.004515171051025391, - 0.022213459014892578, - 0.0028989315032958984, - 0.005004286766052246, - 0.015366554260253906, - 0.004465222358703613, - 0.02227652072906494, - 0.008239269256591797, - 0.006391644477844238, - 0.02903759479522705, - 0.01875889301300049, - 0.025566935539245605, - 0.003150343894958496, - 0.003291487693786621, - 0.014802932739257812, - 0.0011039972305297852, - 0.05105936527252197, - 0.03934073448181152, - 0.004094839096069336, - 0.0007914304733276367, - 0.0015679597854614258, - 0.021652817726135254, - 0.02317667007446289, - 0.03424966335296631, - 0.04178309440612793, - 0.014430761337280273, - 0.024040699005126953, - 0.019771337509155273, - 0.03417789936065674, - 0.0374908447265625, - 0.018069028854370117, - 0.006464838981628418, - 0.007440447807312012, - 0.0187147855758667, - 0.033532142639160156, - 0.012188315391540527, - 0.01457667350769043, - 0.005373120307922363, - 0.013438105583190918, - 0.00429224967956543, - 0.03597450256347656, - 0.02339339256286621, - 0.015296459197998047, - 0.0016793012619018555, - 0.04371178150177002, - 0.03075385093688965, - 0.014656782150268555, - 0.004889965057373047, - 0.04369246959686279, - 0.008760213851928711, - 0.007784247398376465, - 0.027350902557373047, - 0.01289224624633789, - 0.01797044277191162, - 0.01121675968170166, - 0.01366269588470459, - 0.014229416847229004, - 0.025839567184448242, - 0.022189974784851074, - 0.027741193771362305, - 0.014566779136657715, - 0.0008292198181152344, - 9.369850158691406e-05, - 0.007347226142883301, - 0.008932113647460938, - 0.0074045658111572266, - 0.036890625953674316, - 0.014620065689086914, - 0.032965660095214844, - 0.0005211830139160156, - 0.032675743103027344, - 0.002271890640258789, - 0.009897470474243164, - 0.02569901943206787, - 0.02505183219909668, - 0.014574170112609863, - 0.011617660522460938, - 0.04082965850830078, - 0.008915066719055176, - 0.008849740028381348, - 0.03767585754394531, - 0.005355238914489746, - 0.003538370132446289, - 0.013187766075134277, - 0.011140108108520508, - 0.01922309398651123, - 0.010299324989318848, - 0.014081001281738281, - 0.022527575492858887, - 0.01547384262084961, - 0.01999378204345703, - 0.01879274845123291, - 0.032134175300598145 - ], - "avg_deviation": 0.0167225394397974, - "failed": false - }, - { - "molecule_name": "carbon-carbon (triple)", - "deviation_trajectory": [ - 0.0, - 0.013371944427490234, - 0.0034331083297729492, - 0.006672024726867676, - 0.004744529724121094, - 0.0019631385803222656, - 0.002543807029724121, - 0.007220625877380371, - 0.004356861114501953, - 0.0063751935958862305, - 0.005017518997192383, - 0.014996170997619629, - 0.010014891624450684, - 0.01832866668701172, - 0.010408163070678711, - 0.006204843521118164, - 0.01834738254547119, - 0.0004012584686279297, - 0.01986241340637207, - 0.011350393295288086, - 0.009120702743530273, - 0.019535422325134277, - 0.022591114044189453, - 0.022821426391601562, - 0.0005341768264770508, - 0.02910137176513672, - 0.006132960319519043, - 0.01640641689300537, - 0.009088993072509766, - 0.008999228477478027, - 0.0027464628219604492, - 0.008362054824829102, - 0.019467592239379883, - 0.021224021911621094, - 0.03084850311279297, - 0.01304316520690918, - 0.0010699033737182617, - 0.01216745376586914, - 0.023192763328552246, - 0.021686792373657227, - 0.0060882568359375, - 0.00018215179443359375, - 0.0010094642639160156, - 0.027811884880065918, - 0.0027300119400024414, - 0.00847470760345459, - 0.0019692182540893555, - 0.007036089897155762, - 0.012649893760681152, - 0.008168458938598633, - 0.02440011501312256, - 0.01379692554473877, - 0.013198375701904297, - 0.015088558197021484, - 0.010719776153564453, - 0.006975650787353516, - 0.022278428077697754, - 0.01655268669128418, - 0.002606034278869629, - 0.005215883255004883, - 0.01656174659729004, - 0.014516949653625488, - 0.012319803237915039, - 0.007337808609008789, - 0.0010371208190917969, - 0.018453598022460938, - 0.0048018693923950195, - 0.009778976440429688, - 0.013808727264404297, - 0.0029982328414916992, - 0.009005308151245117, - 0.0034646987915039062, - 0.005463242530822754, - 0.002889871597290039, - 0.0036613941192626953, - 0.006285190582275391, - 0.02246677875518799, - 0.006769061088562012, - 0.015642285346984863, - 0.000883936882019043, - 0.006475687026977539, - 0.002071380615234375, - 0.021651625633239746, - 0.008559465408325195, - 0.00902414321899414, - 0.016139507293701172, - 0.03386211395263672, - 0.0033011436462402344, - 0.012517452239990234, - 0.007424473762512207, - 0.0020412206649780273, - 0.022897958755493164, - 0.02161228656768799, - 0.010909080505371094, - 0.0025130510330200195, - 0.006875872611999512, - 0.0056372880935668945, - 0.0014666318893432617, - 0.009523630142211914, - 0.01791679859161377, - 0.007462501525878906, - 0.01648426055908203, - 0.015870213508605957, - 0.0024622678756713867, - 0.019063949584960938, - 0.0169522762298584, - 0.011893510818481445, - 0.012586832046508789, - 0.012020349502563477, - 0.026758551597595215, - 0.0281221866607666, - 0.012035608291625977, - 0.006200909614562988, - 0.005826711654663086, - 0.005964398384094238, - 0.0042226314544677734, - 0.010135650634765625, - 0.031885385513305664, - 0.014872074127197266, - 0.00882256031036377, - 0.01134181022644043, - 0.0004125833511352539, - 0.02503526210784912, - 0.029955506324768066, - 0.016014456748962402, - 0.015311717987060547, - 0.00786590576171875, - 0.00935828685760498, - 0.019481778144836426, - 0.02963423728942871, - 0.009671330451965332, - 0.015366315841674805, - 0.009097933769226074, - 0.003308534622192383, - 0.00519108772277832, - 0.014786005020141602, - 0.012053728103637695, - 0.014674544334411621, - 0.0093156099319458, - 0.018056154251098633, - 0.018686652183532715, - 0.006550431251525879, - 0.002232074737548828, - 0.026100516319274902, - 0.005740046501159668, - 0.0046503543853759766, - 0.0016238689422607422, - 0.0032650232315063477, - 0.01144862174987793, - 0.00275266170501709, - 0.02161383628845215, - 0.02422964572906494, - 0.005791306495666504, - 0.027646660804748535, - 0.0038237571716308594, - 0.04177534580230713, - 0.01702284812927246, - 0.010332345962524414, - 0.0011223554611206055, - 0.028467893600463867, - 0.0017690658569335938, - 0.02248549461364746, - 0.02039647102355957, - 0.0038646459579467773, - 0.0016537904739379883, - 0.014473438262939453, - 0.0028475522994995117, - 0.012361288070678711, - 0.014261603355407715, - 0.038947105407714844, - 0.012799501419067383, - 0.0212022066116333, - 0.01832449436187744, - 0.002349376678466797, - 0.005677938461303711, - 0.021992921829223633, - 0.007535696029663086, - 0.004864692687988281, - 0.005477190017700195, - 0.005931854248046875, - 0.011743426322937012, - 0.012166976928710938, - 0.013365864753723145, - 0.004693150520324707, - 0.00420689582824707, - 0.030766010284423828, - 0.002899765968322754, - 0.01325082778930664, - 0.014475464820861816, - 0.0009207725524902344, - 0.0010644197463989258, - 0.00895535945892334, - 0.01559436321258545, - 0.005443930625915527, - 0.0415494441986084, - 0.011661887168884277, - 0.010640978813171387, - 0.0179445743560791, - 0.0380253791809082, - 0.008743047714233398, - 0.001969456672668457, - 0.010295867919921875, - 0.0036423206329345703, - 0.020783305168151855, - 0.003226757049560547, - 0.009122014045715332, - 0.010722517967224121, - 0.02483808994293213, - 0.00933229923248291, - 0.0051882266998291016, - 0.014895796775817871, - 0.014188170433044434, - 0.016555309295654297, - 0.002091526985168457, - 0.013905644416809082, - 0.018167972564697266, - 0.02319777011871338, - 0.01482391357421875, - 0.0011587142944335938, - 0.012385129928588867, - 0.017364859580993652, - 0.011338591575622559, - 0.005114197731018066, - 0.002960801124572754, - 0.023550748825073242, - 0.01551353931427002, - 0.02346014976501465, - 0.008164644241333008, - 0.006288290023803711, - 0.022524356842041016, - 0.00660550594329834, - 0.010381817817687988, - 0.023901820182800293, - 0.010901927947998047, - 0.010472536087036133, - 0.018713712692260742, - 0.0021005868911743164, - 0.013098001480102539, - 0.012148618698120117, - 0.0034984350204467773, - 0.02018415927886963, - 0.00928640365600586, - 0.01147317886352539, - 0.015185356140136719, - 0.0024666786193847656, - 0.008048295974731445, - 0.013828516006469727, - 0.00643312931060791, - 0.0033168792724609375, - 0.02074432373046875, - 0.005901932716369629, - 0.022481203079223633, - 0.012192249298095703, - 0.006154298782348633, - 0.00977170467376709, - 0.0050487518310546875, - 0.006314754486083984, - 0.0015724897384643555, - 0.012638092041015625, - 0.02518284320831299, - 0.012893199920654297, - 0.01799154281616211, - 0.0010782480239868164, - 0.015139222145080566, - 0.0050553083419799805, - 0.008406400680541992, - 0.007487773895263672, - 0.011214613914489746, - 0.0023963451385498047, - 0.017892956733703613, - 0.0288010835647583, - 0.006760001182556152, - 0.008713960647583008, - 0.0029238462448120117, - 0.006496787071228027, - 0.0020737648010253906, - 0.016411423683166504, - 0.023190975189208984, - 0.0036640167236328125, - 0.02032649517059326, - 0.013239502906799316, - 0.010640978813171387, - 0.01807224750518799, - 0.01372218132019043, - 0.0071936845779418945, - 0.02604067325592041, - 0.011857032775878906, - 0.01132512092590332, - 0.03234589099884033, - 0.03134560585021973, - 0.007008552551269531, - 0.015137910842895508, - 0.013693809509277344, - 0.0030483007431030273, - 0.01629054546356201, - 0.002262711524963379, - 0.018672466278076172, - 0.0026270151138305664, - 0.022556066513061523, - 0.01457524299621582, - 0.008389592170715332, - 0.0281369686126709, - 0.008852839469909668, - 0.026424407958984375, - 0.01329803466796875, - 0.02190709114074707, - 0.0029071569442749023, - 0.0097883939743042, - 0.005097627639770508, - 0.028529763221740723, - 0.02330935001373291, - 0.004892230033874512, - 0.025743722915649414, - 0.005182743072509766, - 0.006226062774658203, - 0.003594517707824707, - 0.012653470039367676, - 0.005728721618652344, - 0.024191617965698242, - 0.005755066871643066, - 0.003535151481628418, - 0.0007632970809936523, - 0.02256166934967041, - 0.017925024032592773, - 0.015216946601867676, - 0.01759958267211914, - 0.03582763671875, - 0.004930615425109863, - 0.007371783256530762, - 0.0003082752227783203, - 0.010970234870910645, - 0.0053863525390625, - 0.03400743007659912, - 0.02862405776977539, - 0.012484312057495117, - 0.02134573459625244, - 0.013691902160644531, - 0.014493942260742188, - 0.02255427837371826, - 0.02235710620880127, - 0.009676337242126465, - 0.007595181465148926, - 0.0003072023391723633, - 0.01614665985107422, - 0.018625259399414062, - 0.0055332183837890625, - 0.02011692523956299, - 0.0022183656692504883, - 0.012702703475952148, - 0.01680922508239746, - 0.022290468215942383, - 0.02030313014984131, - 0.01914393901824951, - 0.014040112495422363, - 0.0181882381439209, - 0.0043790340423583984, - 0.016344428062438965, - 0.008551716804504395, - 0.006258726119995117, - 0.01028585433959961, - 0.02217888832092285, - 0.011989474296569824, - 0.01078176498413086, - 0.02758777141571045, - 0.015174388885498047, - 0.008615732192993164, - 0.0009205341339111328, - 0.024297475814819336, - 0.0026464462280273438, - 0.024506449699401855, - 0.013878583908081055, - 0.021522998809814453, - 0.026705026626586914, - 0.0030748844146728516, - 0.01399242877960205, - 0.0056610107421875, - 0.019406437873840332, - 0.009176969528198242, - 0.032486557960510254, - 0.0070160627365112305, - 0.00041162967681884766, - 0.009025812149047852, - 0.00039637088775634766, - 0.008834362030029297, - 0.01628851890563965, - 0.008185744285583496, - 0.04244089126586914, - 0.024291634559631348, - 0.015921592712402344, - 0.0288236141204834, - 0.0015844106674194336, - 0.000972747802734375, - 0.007151603698730469, - 0.004172801971435547, - 0.016515254974365234, - 0.012750744819641113, - 0.00958716869354248, - 0.0027005672454833984, - 0.02050185203552246, - 0.007211089134216309, - 0.029345273971557617, - 0.0038352012634277344, - 0.01090848445892334, - 0.016751527786254883, - 0.007768511772155762, - 0.012750506401062012, - 0.01741158962249756, - 0.017842769622802734, - 0.028055667877197266, - 0.018222570419311523, - 0.01721477508544922, - 0.002745389938354492, - 0.00741887092590332, - 0.0051724910736083984, - 0.004622101783752441, - 0.03148186206817627, - 0.01890552043914795, - 0.019255995750427246, - 0.00015175342559814453, - 0.020546555519104004, - 0.005023598670959473, - 0.015766024589538574, - 0.004041194915771484, - 0.010861396789550781, - 0.005068182945251465, - 0.015932321548461914, - 0.0018514394760131836, - 0.02925240993499756, - 0.0033998489379882812, - 0.015084147453308105, - 0.005690336227416992, - 0.02520763874053955, - 0.005566835403442383, - 0.007483482360839844, - 0.016268610954284668, - 0.01476740837097168, - 0.001349329948425293, - 0.0017365217208862305, - 0.007282137870788574, - 0.014740943908691406, - 0.007045745849609375, - 0.0029821395874023438, - 0.007049083709716797, - 0.002579808235168457, - 0.02114391326904297, - 0.03143036365509033, - 0.0035431385040283203, - 0.019369125366210938, - 0.01627957820892334, - 0.011720776557922363, - 0.0067369937896728516, - 0.010165572166442871, - 0.03750026226043701, - 0.0025464296340942383, - 0.008765816688537598, - 0.010431408882141113, - 0.018459677696228027, - 0.00938558578491211, - 0.017258644104003906, - 0.0167158842086792, - 0.0030771493911743164, - 0.0099867582321167, - 0.011857986450195312, - 0.007863521575927734, - 0.030249953269958496, - 0.0011539459228515625, - 0.010583281517028809, - 0.008209466934204102, - 0.002071380615234375, - 0.014945507049560547, - 0.00045228004455566406, - 0.004199504852294922, - 0.013651728630065918, - 0.0184786319732666, - 0.01930558681488037, - 0.017870426177978516, - 0.006473422050476074, - 0.020712614059448242, - 6.151199340820312e-05, - 0.021721601486206055, - 0.005679011344909668, - 0.01637279987335205, - 0.016419529914855957, - 0.01427316665649414, - 0.011428356170654297, - 0.005111098289489746, - 0.01905691623687744, - 0.005105257034301758, - 0.009797930717468262, - 0.013304471969604492, - 0.008243441581726074, - 0.015830278396606445, - 0.004105091094970703, - 0.02772843837738037, - 0.01641678810119629, - 6.854534149169922e-05, - 0.01451718807220459, - 0.03007066249847412, - 0.015278935432434082, - 0.0030372142791748047, - 0.008525967597961426, - 0.002905726432800293, - 0.01625072956085205, - 0.0034093856811523438, - 0.016437768936157227, - 0.012207746505737305, - 0.0007922649383544922, - 0.015878796577453613, - 0.02172255516052246, - 0.025925159454345703, - 0.017219185829162598, - 0.005853414535522461, - 0.0026788711547851562, - 0.0074661970138549805, - 0.0064585208892822266, - 0.017949342727661133, - 0.018267154693603516, - 0.01615452766418457, - 0.027416348457336426, - 0.03120434284210205, - 0.030845046043395996, - 0.007655978202819824, - 0.0011410713195800781, - 0.017455220222473145, - 0.01820528507232666, - 0.0022619962692260742, - 0.0034595727920532227, - 0.013175129890441895, - 0.019693374633789062, - 0.0064160823822021484, - 0.010859251022338867, - 0.008770465850830078, - 0.019585490226745605, - 0.0036007165908813477, - 0.020375728607177734, - 0.0016387701034545898, - 0.0018384456634521484, - 0.007390379905700684, - 0.0026410818099975586, - 0.005274295806884766, - 0.0070618391036987305, - 0.016919374465942383, - 0.011065006256103516, - 0.00029206275939941406, - 0.030462145805358887, - 0.003165721893310547, - 0.046665191650390625, - 0.010374069213867188, - 0.0017521381378173828, - 0.010738253593444824, - 0.01331937313079834, - 0.012730121612548828, - 0.010702371597290039, - 0.010379552841186523, - 0.01691114902496338, - 0.020034074783325195, - 0.0069065093994140625, - 0.014179348945617676, - 0.02498936653137207, - 0.001264333724975586, - 0.027142643928527832, - 0.004567861557006836, - 0.0034483671188354492, - 0.0002808570861816406, - 0.021771669387817383, - 0.007748603820800781, - 0.026297926902770996, - 0.005144476890563965, - 0.01611793041229248, - 0.01445317268371582, - 0.009208202362060547, - 0.02840280532836914, - 0.009802460670471191, - 0.00684964656829834, - 0.0028543472290039062, - 0.02122640609741211, - 0.00011241436004638672, - 0.0043544769287109375, - 0.010980010032653809, - 0.01813364028930664, - 0.011583328247070312, - 0.00676119327545166, - 0.026520133018493652, - 0.0032585859298706055, - 0.021114468574523926, - 0.0060405731201171875, - 0.003625631332397461, - 0.012752532958984375, - 0.01809680461883545, - 0.005475163459777832, - 0.023310303688049316, - 0.004338502883911133, - 0.025467276573181152, - 0.007995843887329102, - 0.0309678316116333, - 0.01336216926574707, - 0.003949880599975586, - 0.008905529975891113, - 0.0046291351318359375, - 0.018084287643432617, - 0.0007523298263549805, - 0.004602909088134766, - 0.009801268577575684, - 0.0219576358795166, - 0.005818724632263184, - 0.012898921966552734, - 0.0025736093521118164, - 0.011760115623474121, - 0.020926356315612793, - 0.023923516273498535, - 0.01928532123565674, - 0.0029717683792114258, - 0.029665827751159668, - 0.010567426681518555, - 0.01919388771057129, - 0.0179288387298584, - 0.012808561325073242, - 0.02118813991546631, - 0.024128317832946777, - 0.0034661293029785156, - 0.016366124153137207, - 0.023693323135375977, - 0.006150007247924805, - 0.00832509994506836, - 0.01003408432006836, - 0.0036143064498901367, - 0.029053211212158203, - 0.04165375232696533, - 0.010819554328918457, - 0.006232142448425293, - 0.010163545608520508, - 0.009756922721862793, - 0.010455965995788574, - 0.011401653289794922, - 0.00347137451171875, - 0.012415409088134766, - 0.0003204345703125, - 0.0029366016387939453, - 0.03722560405731201, - 0.015654921531677246, - 0.019859910011291504, - 0.0006386041641235352, - 0.022395968437194824, - 0.017724990844726562, - 0.004317164421081543, - 0.005301713943481445, - 0.008752942085266113, - 0.016550302505493164, - 0.019809603691101074, - 0.012876629829406738, - 0.007635712623596191, - 0.009343385696411133, - 0.006828904151916504, - 0.002399921417236328, - 0.027437567710876465, - 0.002053499221801758, - 0.0073778629302978516, - 0.01038062572479248, - 0.0027142763137817383, - 0.0027889013290405273, - 0.004225015640258789, - 0.011878371238708496, - 0.021134614944458008, - 0.022281408309936523, - 0.029508113861083984, - 0.017151355743408203, - 0.011386394500732422, - 0.020885825157165527, - 0.0024095773696899414, - 0.014427781105041504, - 0.02749454975128174, - 0.012228131294250488, - 0.004534482955932617, - 0.01058816909790039, - 0.0008701086044311523, - 0.0005834102630615234, - 0.014675259590148926, - 0.02515101432800293, - 0.014833211898803711, - 0.03210020065307617, - 0.009673476219177246, - 0.003890395164489746, - 0.02235734462738037, - 0.02450120449066162, - 0.005136251449584961, - 0.017405271530151367, - 0.021577835083007812, - 0.003947019577026367, - 0.01195824146270752, - 0.023889660835266113, - 0.021578669548034668, - 0.003704071044921875, - 0.02736973762512207, - 0.009331107139587402, - 0.003432750701904297, - 0.003520488739013672, - 0.011580467224121094, - 0.023514628410339355, - 0.009651780128479004, - 0.017941832542419434, - 0.026601672172546387, - 0.018873214721679688, - 0.005846261978149414, - 0.005706429481506348, - 0.013800501823425293, - 0.0087738037109375, - 0.01316070556640625, - 0.01166987419128418, - 0.0016579627990722656, - 0.008065223693847656, - 0.00616300106048584, - 0.0012458562850952148, - 0.00215911865234375, - 0.01660144329071045, - 0.007081747055053711, - 0.0007185935974121094, - 0.019773483276367188, - 0.022182106971740723, - 0.004738211631774902, - 0.010172843933105469, - 0.005652308464050293, - 0.017154455184936523, - 0.021979451179504395, - 0.0054465532302856445, - 0.01620328426361084, - 0.0074225664138793945, - 0.008697867393493652, - 0.040691494941711426, - 0.01546943187713623, - 0.007608175277709961, - 0.011458396911621094, - 0.003894329071044922, - 0.003509044647216797, - 0.026500582695007324, - 0.015535235404968262, - 0.0012862682342529297, - 0.0036481618881225586, - 0.018233418464660645, - 0.03710770606994629, - 0.021608829498291016, - 0.01234281063079834, - 0.02350151538848877, - 0.01394641399383545, - 0.0008885860443115234, - 0.002024531364440918, - 0.014880061149597168, - 0.003287792205810547, - 0.006209135055541992, - 0.0052487850189208984, - 0.006875395774841309, - 0.008069038391113281, - 0.0044165849685668945, - 0.013072609901428223, - 0.012497663497924805, - 0.003301858901977539, - 0.016268134117126465, - 0.013873457908630371, - 0.00337982177734375, - 0.0191495418548584, - 0.01136934757232666, - 0.014323949813842773, - 0.02454221248626709, - 0.007802486419677734, - 0.02606499195098877, - 0.013107776641845703, - 0.022623777389526367, - 0.003730297088623047, - 0.015280604362487793, - 0.01735377311706543, - 0.01039743423461914, - 0.00662994384765625, - 0.0034722089767456055, - 0.0006633996963500977, - 0.006548881530761719, - 0.013691067695617676, - 0.006662964820861816, - 0.018190860748291016, - 0.008104205131530762, - 0.007375359535217285, - 0.009386897087097168, - 0.008977770805358887, - 0.01264798641204834, - 0.003658771514892578, - 0.0024803876876831055, - 0.01793050765991211, - 0.0013386011123657227, - 0.01295459270477295, - 0.02603328227996826, - 0.0032427310943603516, - 0.004495978355407715, - 0.01047670841217041, - 0.0034499168395996094, - 0.022037625312805176, - 0.013065218925476074, - 0.007813215255737305, - 0.0004360675811767578, - 0.007353425025939941, - 0.03023982048034668, - 0.0027846097946166992, - 0.0005146265029907227, - 0.019481420516967773, - 0.004804730415344238, - 0.0034221410751342773, - 0.02080225944519043, - 0.009127974510192871, - 0.027309775352478027, - 0.00908958911895752, - 0.0060651302337646484, - 0.009607076644897461, - 0.0002835988998413086, - 0.0009061098098754883, - 0.006840705871582031, - 0.010510087013244629, - 0.009897947311401367, - 0.00037670135498046875, - 0.0012801885604858398, - 0.0014421939849853516, - 0.00032508373260498047, - 0.04107940196990967, - 0.006122231483459473, - 0.012148261070251465, - 1.5020370483398438e-05, - 0.009904026985168457, - 0.0075702667236328125, - 0.022764205932617188, - 0.019764184951782227, - 0.037177443504333496, - 0.003610372543334961, - 0.027655601501464844, - 0.013900995254516602, - 0.016453981399536133, - 0.00541377067565918, - 0.00022983551025390625, - 0.006727933883666992, - 0.0034154653549194336, - 0.002805948257446289, - 0.038126587867736816, - 0.011501789093017578, - 0.013153672218322754, - 0.01184701919555664, - 0.015370011329650879, - 0.011642813682556152, - 0.01739978790283203, - 0.008146286010742188, - 0.007513642311096191, - 0.02975642681121826, - 0.005421876907348633, - 0.04269599914550781, - 0.008297204971313477, - 0.0008565187454223633, - 0.0020171403884887695, - 0.030670166015625, - 0.01909792423248291, - 0.026309728622436523, - 0.021236658096313477, - 0.0014129877090454102, - 0.0035533905029296875, - 0.021902084350585938, - 0.007866501808166504, - 0.0013518333435058594, - 0.01385807991027832, - 0.014651298522949219, - 0.014522671699523926, - 0.010034561157226562, - 0.012565374374389648, - 0.015213608741760254, - 0.0325160026550293, - 0.007003426551818848, - 0.015372514724731445, - 0.00981295108795166, - 0.009479522705078125, - 0.009706854820251465, - 7.43865966796875e-05, - 0.018871426582336426, - 0.006680965423583984, - 0.004096865653991699, - 0.012287735939025879, - 0.008196234703063965, - 0.008411407470703125, - 0.020655393600463867, - 0.004071354866027832, - 0.007833480834960938, - 0.006725788116455078, - 0.011870265007019043, - 0.008222699165344238, - 0.027909040451049805, - 0.0014209747314453125, - 0.008629441261291504, - 0.021186113357543945, - 0.005046486854553223, - 0.002722620964050293, - 0.015372991561889648, - 0.0030641555786132812, - 0.02466714382171631, - 0.016588926315307617, - 0.02647221088409424, - 0.004509329795837402, - 0.01372230052947998, - 0.006118178367614746, - 0.018889188766479492, - 0.0012851953506469727, - 0.01141357421875, - 0.013327836990356445, - 0.020357370376586914, - 0.012948870658874512, - 0.0263214111328125, - 0.006098747253417969, - 0.016920089721679688, - 0.018616080284118652, - 0.013585448265075684, - 0.010975480079650879, - 0.024350404739379883, - 0.012937068939208984, - 0.021630525588989258, - 0.014476656913757324, - 0.02408885955810547, - 0.0030156373977661133, - 0.0258181095123291, - 0.00019884109497070312, - 0.009396791458129883, - 0.015525460243225098, - 0.00033652782440185547, - 0.0011497735977172852, - 0.010445117950439453, - 0.01551365852355957, - 0.004001021385192871, - 0.0012662410736083984, - 0.0027480125427246094, - 0.010594010353088379, - 0.004664301872253418, - 0.0038909912109375, - 0.010377287864685059, - 0.00326693058013916, - 0.020301222801208496, - 0.006638050079345703, - 0.04736602306365967, - 0.0009628534317016602, - 0.00033342838287353516, - 0.0004487037658691406, - 0.010550379753112793, - 0.012374520301818848, - 0.016330361366271973, - 0.003990054130554199, - 0.019982576370239258, - 0.0056591033935546875, - 0.014834165573120117, - 0.01530146598815918, - 0.008203506469726562, - 0.011185526847839355, - 0.009405970573425293, - 0.011042952537536621, - 0.010605335235595703, - 0.002186417579650879, - 0.003973722457885742, - 0.002490401268005371, - 0.04270517826080322, - 0.002866983413696289, - 0.010766267776489258, - 0.02501511573791504, - 0.00580441951751709, - 0.015282154083251953, - 0.017830848693847656, - 0.03505051136016846, - 0.018259882926940918, - 0.017731428146362305, - 0.010764241218566895, - 0.007802724838256836, - 0.015314340591430664, - 0.005108475685119629, - 0.027096867561340332, - 0.008403182029724121, - 0.013278007507324219, - 0.0012029409408569336, - 0.009662032127380371, - 0.015239953994750977, - 0.016018271446228027, - 0.015389084815979004, - 0.00504755973815918, - 0.01121675968170166, - 0.010066390037536621, - 0.025036334991455078, - 0.02458477020263672, - 0.0223618745803833, - 0.004683256149291992, - 0.013741135597229004, - 0.004218459129333496, - 0.007861495018005371, - 0.0037082433700561523, - 0.01731729507446289, - 0.013557195663452148, - 0.0021227598190307617, - 0.022217392921447754, - 0.0017331838607788086, - 0.03625166416168213, - 0.00855398178100586, - 0.009549975395202637, - 0.00592195987701416, - 0.011244893074035645, - 0.0028579235076904297, - 0.012109994888305664 - ], - "avg_deviation": 0.01231948472559452, - "failed": false - }, - { - "molecule_name": "carbon-oxygen (single)", - "deviation_trajectory": [ - 1.1920928955078125e-07, - 0.03401625156402588, - 0.016414284706115723, - 0.0016487836837768555, - 0.0018260478973388672, - 0.0018091201782226562, - 0.011075854301452637, - 0.0171053409576416, - 0.025393009185791016, - 0.00928199291229248, - 0.009134769439697266, - 0.019325733184814453, - 0.03858315944671631, - 0.001009821891784668, - 0.026070833206176758, - 0.0020712614059448242, - 0.013681650161743164, - 0.011585593223571777, - 0.0008046627044677734, - 0.03107595443725586, - 0.014864087104797363, - 0.025186538696289062, - 0.07390224933624268, - 0.06958150863647461, - 0.05359339714050293, - 0.014132976531982422, - 0.06338787078857422, - 0.023894667625427246, - 0.0089646577835083, - 0.0050313472747802734, - 0.06867671012878418, - 0.01611006259918213, - 0.0005259513854980469, - 0.011887073516845703, - 0.005113959312438965, - 0.06318891048431396, - 0.029154300689697266, - 0.029003143310546875, - 0.035129427909851074, - 0.01824808120727539, - 0.04295337200164795, - 0.03810310363769531, - 0.02736055850982666, - 0.006968140602111816, - 0.005441069602966309, - 0.021201252937316895, - 0.04952991008758545, - 0.009882211685180664, - 0.05693972110748291, - 0.0034685134887695312, - 0.04399609565734863, - 0.07184398174285889, - 0.060162901878356934, - 0.07370913028717041, - 0.03039419651031494, - 0.0023620128631591797, - 0.0042351484298706055, - 0.0011610984802246094, - 0.046117544174194336, - 0.05277395248413086, - 0.005515456199645996, - 0.08372652530670166, - 0.0019828081130981445, - 0.0009331703186035156, - 0.011519670486450195, - 0.04081380367279053, - 0.032201528549194336, - 0.01739192008972168, - 0.012169480323791504, - 0.05271100997924805, - 0.028011083602905273, - 0.014315128326416016, - 0.018758058547973633, - 0.07344985008239746, - 0.02337026596069336, - 0.07545590400695801, - 0.035073161125183105, - 0.03239405155181885, - 0.0013445615768432617, - 0.007864952087402344, - 0.028981566429138184, - 0.020282983779907227, - 0.00018358230590820312, - 0.004701495170593262, - 0.03822362422943115, - 0.011266231536865234, - 0.0333247184753418, - 0.011893272399902344, - 0.009684920310974121, - 0.008402705192565918, - 0.01009976863861084, - 0.0007549524307250977, - 0.04520261287689209, - 0.027499794960021973, - 0.017522335052490234, - 0.0022759437561035156, - 0.03721976280212402, - 0.035820960998535156, - 0.0265810489654541, - 0.03889274597167969, - 0.040953636169433594, - 0.009161591529846191, - 0.02271127700805664, - 8.463859558105469e-06, - 0.008396148681640625, - 0.02657926082611084, - 0.002762436866760254, - 0.011557698249816895, - 0.027090072631835938, - 0.03018319606781006, - 0.0021833181381225586, - 0.10227751731872559, - 0.014487028121948242, - 0.017573237419128418, - 0.07628953456878662, - 0.003199338912963867, - 0.01486217975616455, - 0.024289250373840332, - 0.0035654306411743164, - 0.0059413909912109375, - 0.019390225410461426, - 0.04369485378265381, - 0.04108452796936035, - 0.013185501098632812, - 0.025376081466674805, - 0.01038968563079834, - 0.059694886207580566, - 0.05119645595550537, - 0.007460951805114746, - 0.028209567070007324, - 0.0022797584533691406, - 0.007326960563659668, - 0.06974434852600098, - 0.03629863262176514, - 0.03519165515899658, - 0.03311443328857422, - 0.04965829849243164, - 0.03345978260040283, - 0.004310727119445801, - 0.00543212890625, - 0.0029668807983398438, - 0.016454458236694336, - 0.0011011362075805664, - 0.03875136375427246, - 0.042279839515686035, - 0.033199191093444824, - 0.04139530658721924, - 0.09153330326080322, - 0.041495680809020996, - 0.07829928398132324, - 0.029522418975830078, - 0.062338829040527344, - 0.016605377197265625, - 0.038001298904418945, - 0.010213136672973633, - 0.0403902530670166, - 0.03112626075744629, - 0.026672720909118652, - 0.0011786222457885742, - 0.002564668655395508, - 0.0024924278259277344, - 0.008526921272277832, - 0.04211556911468506, - 0.04646134376525879, - 0.00566709041595459, - 0.021950125694274902, - 0.01936042308807373, - 0.033555030822753906, - 0.030009746551513672, - 0.017467141151428223, - 0.0088958740234375, - 0.007527589797973633, - 0.016696453094482422, - 0.03190875053405762, - 0.0009613037109375, - 0.038950562477111816, - 0.018017292022705078, - 0.03606724739074707, - 0.046845316886901855, - 0.012485027313232422, - 0.04513251781463623, - 0.04514777660369873, - 0.03770089149475098, - 0.0347064733505249, - 0.025656938552856445, - 0.05259692668914795, - 0.017984390258789062, - 0.0005415678024291992, - 0.024364709854125977, - 0.010334253311157227, - 0.052657365798950195, - 0.05575990676879883, - 0.06745576858520508, - 0.025649189949035645, - 0.031463027000427246, - 0.005716562271118164, - 0.007561683654785156, - 0.0021004676818847656, - 0.010071396827697754, - 0.009932518005371094, - 0.03125953674316406, - 0.07216751575469971, - 0.01488351821899414, - 0.003572225570678711, - 0.019998669624328613, - 0.01992058753967285, - 0.005779862403869629, - 0.024781107902526855, - 0.0044220685958862305, - 0.03669583797454834, - 0.016321420669555664, - 0.012148261070251465, - 0.0022420883178710938, - 0.0534822940826416, - 0.005687117576599121, - 0.014215707778930664, - 0.003858208656311035, - 0.04575455188751221, - 0.018651485443115234, - 0.012360095977783203, - 0.012189269065856934, - 0.005631446838378906, - 0.03226208686828613, - 0.022777557373046875, - 0.015187501907348633, - 0.04127049446105957, - 0.0003503561019897461, - 0.02865302562713623, - 0.00978708267211914, - 0.010961294174194336, - 0.014734745025634766, - 0.010642528533935547, - 0.0016766786575317383, - 0.03258705139160156, - 0.0107957124710083, - 0.019957900047302246, - 0.023377537727355957, - 0.033175110816955566, - 0.0018451213836669922, - 0.06176126003265381, - 0.002097010612487793, - 0.013303399085998535, - 0.0020002126693725586, - 0.014523029327392578, - 0.010890603065490723, - 0.01239311695098877, - 0.016318440437316895, - 0.015573620796203613, - 0.026970386505126953, - 0.004547715187072754, - 0.01916956901550293, - 0.031667232513427734, - 0.004664421081542969, - 0.01265716552734375, - 0.05818033218383789, - 0.0038520097732543945, - 0.027336955070495605, - 0.003282904624938965, - 0.012128353118896484, - 0.006801605224609375, - 0.015805602073669434, - 0.014819502830505371, - 0.020164847373962402, - 0.06886100769042969, - 0.017674922943115234, - 0.021566152572631836, - 0.0570681095123291, - 0.055342793464660645, - 0.03135716915130615, - 0.062261104583740234, - 0.05313563346862793, - 0.05185377597808838, - 0.002001047134399414, - 0.047197937965393066, - 0.014811515808105469, - 0.007985234260559082, - 0.02700197696685791, - 0.009833216667175293, - 0.03469657897949219, - 0.02161264419555664, - 0.017874956130981445, - 0.018020272254943848, - 0.0449366569519043, - 0.004813671112060547, - 0.011348724365234375, - 0.007333874702453613, - 0.0017917156219482422, - 0.03399217128753662, - 0.01560986042022705, - 0.033075928688049316, - 0.022501349449157715, - 0.026524662971496582, - 0.03728365898132324, - 0.0030144453048706055, - 0.025671720504760742, - 0.020702004432678223, - 0.02937471866607666, - 0.029111862182617188, - 0.026453733444213867, - 0.01670515537261963, - 0.01365506649017334, - 0.019417166709899902, - 0.03665924072265625, - 0.02585887908935547, - 0.013519048690795898, - 0.032618165016174316, - 0.03108358383178711, - 0.07129466533660889, - 0.026340603828430176, - 0.002607583999633789, - 0.023766636848449707, - 0.027641892433166504, - 0.030543208122253418, - 0.026430964469909668, - 0.021354079246520996, - 0.03410375118255615, - 0.01937103271484375, - 0.053122758865356445, - 0.02058887481689453, - 0.03666234016418457, - 0.00167083740234375, - 0.011699914932250977, - 0.029366612434387207, - 0.011959195137023926, - 0.004978537559509277, - 0.05961740016937256, - 0.020952820777893066, - 0.04110157489776611, - 0.00663447380065918, - 0.04741263389587402, - 0.004189968109130859, - 0.01743948459625244, - 0.03190505504608154, - 0.009120821952819824, - 0.024419188499450684, - 0.01040339469909668, - 0.018190383911132812, - 0.00018656253814697266, - 0.023671388626098633, - 0.050926923751831055, - 0.045003294944763184, - 0.02054619789123535, - 0.022428154945373535, - 0.060497164726257324, - 0.03531086444854736, - 0.014421224594116211, - 0.057861328125, - 0.044196486473083496, - 0.044359564781188965, - 0.011317610740661621, - 0.0697399377822876, - 0.06241965293884277, - 0.007048249244689941, - 0.015076518058776855, - 0.05214643478393555, - 0.0007941722869873047, - 0.009642958641052246, - 0.00399625301361084, - 0.023071646690368652, - 0.011966824531555176, - 0.014087557792663574, - 0.014748573303222656, - 0.028929591178894043, - 0.027847886085510254, - 0.024735093116760254, - 0.02360820770263672, - 0.018587708473205566, - 0.041831135749816895, - 0.04573225975036621, - 0.008055448532104492, - 0.01939082145690918, - 0.04445016384124756, - 0.0482097864151001, - 0.10279595851898193, - 0.03896224498748779, - 0.0018839836120605469, - 0.004044532775878906, - 0.009291291236877441, - 0.067801833152771, - 0.0023174285888671875, - 0.004651308059692383, - 0.02984464168548584, - 0.026599645614624023, - 0.04494285583496094, - 0.06921517848968506, - 0.007556915283203125, - 0.017861247062683105, - 0.021106362342834473, - 0.007913708686828613, - 0.04767930507659912, - 0.01751077175140381, - 0.031321167945861816, - 0.02347123622894287, - 0.006540417671203613, - 0.03409314155578613, - 0.03244912624359131, - 0.09446454048156738, - 0.05399584770202637, - 0.048265695571899414, - 0.024224519729614258, - 0.007912635803222656, - 0.022200465202331543, - 0.015382528305053711, - 0.013514399528503418, - 0.05495178699493408, - 0.012166619300842285, - 0.006782054901123047, - 0.019972801208496094, - 0.000931859016418457, - 0.0035834312438964844, - 0.02669692039489746, - 0.023855924606323242, - 0.017781972885131836, - 0.014222264289855957, - 0.011485934257507324, - 0.02873396873474121, - 0.012699484825134277, - 0.0296328067779541, - 0.02633059024810791, - 0.022064208984375, - 0.013163566589355469, - 0.003438115119934082, - 0.004657864570617676, - 0.024451017379760742, - 0.02021312713623047, - 0.028184890747070312, - 0.04106795787811279, - 0.0328366756439209, - 0.05725538730621338, - 0.027398109436035156, - 0.017026543617248535, - 0.0025478601455688477, - 0.05453455448150635, - 0.01445615291595459, - 0.0014355182647705078, - 0.0025708675384521484, - 0.0321197509765625, - 0.024796128273010254, - 0.007554411888122559, - 0.04151487350463867, - 0.07958877086639404, - 0.0648336410522461, - 0.009914040565490723, - 0.010725855827331543, - 0.006107926368713379, - 0.04388618469238281, - 0.04358541965484619, - 0.009493112564086914, - 0.03415501117706299, - 0.015002131462097168, - 0.053119540214538574, - 0.04848217964172363, - 0.025368452072143555, - 0.0025081634521484375, - 0.027049779891967773, - 0.010568499565124512, - 0.04487812519073486, - 0.016215801239013672, - 0.005990028381347656, - 0.058743953704833984, - 0.012735128402709961, - 0.022429823875427246, - 0.022506237030029297, - 0.003798961639404297, - 0.05711686611175537, - 0.035263895988464355, - 0.05167806148529053, - 0.020037531852722168, - 0.011312365531921387, - 0.008529186248779297, - 0.04728114604949951, - 0.010620474815368652, - 0.005373835563659668, - 0.029904842376708984, - 0.04148721694946289, - 0.013265848159790039, - 0.014189720153808594, - 0.0150984525680542, - 0.01249706745147705, - 0.05719423294067383, - 0.026089906692504883, - 0.02972877025604248, - 0.006546974182128906, - 0.010799884796142578, - 0.012788176536560059, - 0.017270565032958984, - 0.007009267807006836, - 0.00979006290435791, - 0.018911004066467285, - 0.014597177505493164, - 0.00530695915222168, - 0.044121384620666504, - 0.0006498098373413086, - 0.029089689254760742, - 0.047379493713378906, - 0.03548240661621094, - 0.013199090957641602, - 0.06596207618713379, - 0.07075619697570801, - 0.020003080368041992, - 0.044850945472717285, - 0.017700552940368652, - 0.025418639183044434, - 0.001047372817993164, - 0.026582002639770508, - 0.01789224147796631, - 0.02002108097076416, - 0.002337813377380371, - 0.011838912963867188, - 0.017992734909057617, - 0.07561171054840088, - 0.06922721862792969, - 0.04982471466064453, - 0.0045386552810668945, - 0.021056175231933594, - 0.018328070640563965, - 0.01689779758453369, - 0.01450955867767334, - 0.012331247329711914, - 0.022258996963500977, - 0.01165008544921875, - 0.00427556037902832, - 0.008775949478149414, - 0.042372941970825195, - 0.0025942325592041016, - 0.027236461639404297, - 0.0034104585647583008, - 0.01434183120727539, - 0.07456552982330322, - 0.01759660243988037, - 0.045748114585876465, - 0.023285746574401855, - 0.006601691246032715, - 0.013569235801696777, - 0.006295323371887207, - 0.012429594993591309, - 0.024579405784606934, - 0.020145893096923828, - 0.008185148239135742, - 0.015816688537597656, - 0.020686984062194824, - 0.0054569244384765625, - 0.05448448657989502, - 0.023720502853393555, - 0.04029238224029541, - 0.0029507875442504883, - 0.05696141719818115, - 0.011303544044494629, - 0.011161565780639648, - 0.020778894424438477, - 0.013094305992126465, - 0.05258035659790039, - 0.0029909610748291016, - 0.012766838073730469, - 0.038375258445739746, - 0.007872223854064941, - 0.024639368057250977, - 0.02221047878265381, - 0.020807623863220215, - 0.05417275428771973, - 0.052678823471069336, - 0.006460785865783691, - 0.07105696201324463, - 0.007973670959472656, - 0.0305325984954834, - 0.0051577091217041016, - 0.04517555236816406, - 0.0071773529052734375, - 0.03609299659729004, - 0.019721627235412598, - 0.03233945369720459, - 0.017392277717590332, - 0.014995694160461426, - 0.0002397298812866211, - 0.017167210578918457, - 0.005613088607788086, - 0.07253944873809814, - 0.06041061878204346, - 0.01116800308227539, - 0.0150374174118042, - 0.004253983497619629, - 0.03045344352722168, - 0.049988508224487305, - 0.01923525333404541, - 0.025697946548461914, - 0.02997744083404541, - 0.0030306577682495117, - 0.017240166664123535, - 0.033761024475097656, - 0.01441347599029541, - 0.014849543571472168, - 0.004339098930358887, - 0.01836419105529785, - 0.03246581554412842, - 0.008320808410644531, - 0.040920376777648926, - 0.028599143028259277, - 0.02217566967010498, - 0.034890174865722656, - 0.032224416732788086, - 0.0043762922286987305, - 0.019604086875915527, - 0.03382289409637451, - 0.035375237464904785, - 0.01280510425567627, - 0.012552022933959961, - 0.03667950630187988, - 0.04829299449920654, - 0.031797170639038086, - 0.03366398811340332, - 0.09020709991455078, - 0.03635215759277344, - 0.04776573181152344, - 0.03420460224151611, - 0.027965426445007324, - 0.014276623725891113, - 0.053423166275024414, - 0.029617905616760254, - 0.03772127628326416, - 0.036580681800842285, - 0.0289459228515625, - 0.017182350158691406, - 0.028705954551696777, - 0.035631418228149414, - 0.011680364608764648, - 0.018451213836669922, - 0.010482430458068848, - 0.011009812355041504, - 0.008246541023254395, - 0.01580369472503662, - 0.01671779155731201, - 0.028756380081176758, - 0.028994083404541016, - 0.016445517539978027, - 0.04225039482116699, - 0.013254284858703613, - 0.03711831569671631, - 0.005112648010253906, - 0.058374643325805664, - 0.01897108554840088, - 0.02697157859802246, - 0.026184439659118652, - 0.012731671333312988, - 0.003219008445739746, - 0.018147826194763184, - 0.035097599029541016, - 0.0027273893356323242, - 0.013505697250366211, - 0.03851127624511719, - 7.62939453125e-06, - 0.017502307891845703, - 0.016134262084960938, - 0.001536250114440918, - 0.029981255531311035, - 0.029828906059265137, - 0.021621108055114746, - 0.03910934925079346, - 0.06852841377258301, - 0.02217566967010498, - 0.020191669464111328, - 0.02609705924987793, - 0.0480806827545166, - 0.008168339729309082, - 0.037189602851867676, - 0.004229307174682617, - 0.035082101821899414, - 0.008060097694396973, - 0.044602274894714355, - 0.025635719299316406, - 0.024067163467407227, - 0.027147293090820312, - 0.10160946846008301, - 0.010397911071777344, - 0.015784621238708496, - 0.04405713081359863, - 0.015804290771484375, - 0.02103590965270996, - 0.0005259513854980469, - 0.0034286975860595703, - 0.01945364475250244, - 0.04006993770599365, - 0.0050048828125, - 0.032332777976989746, - 0.008399486541748047, - 0.014723062515258789, - 0.049495816230773926, - 0.0007805824279785156, - 0.049164533615112305, - 0.00372922420501709, - 0.0007395744323730469, - 0.03510701656341553, - 0.005280852317810059, - 0.012364983558654785, - 0.02541029453277588, - 0.04728269577026367, - 0.01894402503967285, - 0.0023064613342285156, - 0.018486618995666504, - 0.05172884464263916, - 0.009668827056884766, - 0.008149385452270508, - 0.001813650131225586, - 0.13984990119934082, - 0.014903664588928223, - 0.011946916580200195, - 0.03936958312988281, - 0.010125517845153809, - 0.048255085945129395, - 0.02372431755065918, - 0.030668020248413086, - 0.029892325401306152, - 0.02078425884246826, - 0.025992989540100098, - 0.018252134323120117, - 0.05615353584289551, - 0.017956852912902832, - 0.016648292541503906, - 0.037822723388671875, - 0.027513861656188965, - 0.005846858024597168, - 0.015000581741333008, - 0.014008283615112305, - 0.009052395820617676, - 0.06232309341430664, - 0.012610912322998047, - 0.013335227966308594, - 0.030983567237854004, - 0.03850746154785156, - 0.05573630332946777, - 0.013048291206359863, - 0.029045581817626953, - 0.02624213695526123, - 0.012974023818969727, - 0.027770519256591797, - 0.008306741714477539, - 0.06487858295440674, - 0.0033614635467529297, - 0.010176420211791992, - 0.052733778953552246, - 0.010185837745666504, - 0.0300215482711792, - 0.0018500089645385742, - 0.036272644996643066, - 0.06299424171447754, - 0.04190051555633545, - 0.08960366249084473, - 0.010113000869750977, - 0.041272640228271484, - 0.0033415555953979492, - 0.011989593505859375, - 0.025867342948913574, - 0.05352151393890381, - 0.1261768341064453, - 0.05101931095123291, - 0.003820657730102539, - 0.005437731742858887, - 0.013832688331604004, - 0.0495375394821167, - 0.017479419708251953, - 0.022998332977294922, - 0.00697171688079834, - 0.012571334838867188, - 0.024457693099975586, - 0.0003947019577026367, - 0.02263820171356201, - 0.03177344799041748, - 0.030152082443237305, - 0.1251591444015503, - 0.05097365379333496, - 0.0223846435546875, - 0.02537095546722412, - 0.047977447509765625, - 0.011820077896118164, - 0.015612959861755371, - 0.03520190715789795, - 0.051407694816589355, - 0.0010581016540527344, - 0.04445052146911621, - 0.027259111404418945, - 0.03740572929382324, - 0.006617188453674316, - 0.008848786354064941, - 0.032198429107666016, - 0.005900144577026367, - 0.004998207092285156, - 0.03306543827056885, - 0.020365238189697266, - 0.02058112621307373, - 0.033742547035217285, - 0.021302103996276855, - 0.02024054527282715, - 0.02239060401916504, - 0.005645275115966797, - 0.000606536865234375, - 0.041884660720825195, - 0.04796802997589111, - 0.06434929370880127, - 0.013095378875732422, - 0.041071295738220215, - 0.013965845108032227, - 0.01723003387451172, - 0.038503408432006836, - 0.013451695442199707, - 0.02000141143798828, - 0.017279505729675293, - 0.015445232391357422, - 0.005069851875305176, - 0.04305720329284668, - 0.014147043228149414, - 0.0050553083419799805, - 0.04054450988769531, - 0.027026653289794922, - 0.016816377639770508, - 0.016033291816711426, - 0.0010285377502441406, - 0.00395512580871582, - 0.013449907302856445, - 0.015413284301757812, - 0.07150471210479736, - 0.0025839805603027344, - 0.0037366151809692383, - 0.013195157051086426, - 0.0021402835845947266, - 0.013424277305603027, - 0.024623513221740723, - 0.016091346740722656, - 0.0026667118072509766, - 0.017960786819458008, - 0.018123745918273926, - 0.012589693069458008, - 0.020475029945373535, - 0.03921973705291748, - 0.006939530372619629, - 0.006008148193359375, - 0.006087779998779297, - 0.0392153263092041, - 0.046982765197753906, - 0.01268160343170166, - 0.04584097862243652, - 0.019857048988342285, - 0.015290260314941406, - 0.016039609909057617, - 0.01666402816772461, - 0.015396475791931152, - 0.041555166244506836, - 0.044502973556518555, - 0.03322434425354004, - 0.023660898208618164, - 0.003278493881225586, - 0.05331993103027344, - 0.015705227851867676, - 0.007624506950378418, - 0.0034285783767700195, - 0.05321180820465088, - 0.005522370338439941, - 0.0032428503036499023, - 0.007835865020751953, - 0.003756999969482422, - 0.016116619110107422, - 0.022904038429260254, - 0.03989684581756592, - 0.0037491321563720703, - 0.03350377082824707, - 0.01799488067626953, - 0.04733085632324219, - 0.024816513061523438, - 0.00646662712097168, - 0.009768486022949219, - 0.010226845741271973, - 0.00018918514251708984, - 0.06306183338165283, - 0.0003229379653930664, - 0.005303144454956055, - 0.0009834766387939453, - 0.019573330879211426, - 0.016540169715881348, - 0.032781243324279785, - 0.0049048662185668945, - 0.03849375247955322, - 0.011159777641296387, - 0.03782641887664795, - 0.022051692008972168, - 0.03970003128051758, - 0.029136061668395996, - 0.007028698921203613, - 0.03346240520477295, - 0.021932125091552734, - 0.023948311805725098, - 0.04655802249908447, - 0.008066058158874512, - 0.014936327934265137, - 0.00017654895782470703, - 0.002930164337158203, - 0.021507740020751953, - 0.000912785530090332, - 0.0004172325134277344, - 0.017441749572753906, - 0.04189610481262207, - 0.009544610977172852, - 0.0021293163299560547, - 0.015888333320617676, - 0.036760687828063965, - 0.01206350326538086, - 0.03291630744934082, - 0.005611896514892578, - 0.0032427310943603516, - 0.012896299362182617, - 0.012865781784057617, - 0.02755427360534668, - 0.07829058170318604, - 0.003701329231262207, - 0.015297174453735352, - 0.004898667335510254, - 0.012843966484069824, - 0.044120073318481445, - 0.07148253917694092, - 0.028380751609802246, - 0.019379496574401855, - 0.008550882339477539, - 0.011489510536193848, - 0.005733132362365723, - 0.029833674430847168, - 0.0034410953521728516, - 0.002469182014465332, - 0.05229365825653076, - 0.029343366622924805, - 0.026140928268432617, - 0.007470130920410156, - 0.014336109161376953, - 0.05407214164733887, - 0.0007189512252807617, - 0.04276633262634277, - 0.022028446197509766, - 0.022228002548217773, - 0.01913011074066162, - 0.02928793430328369, - 0.06162416934967041, - 0.07028770446777344, - 0.04794752597808838, - 0.03326880931854248, - 0.02010488510131836, - 0.023266196250915527, - 0.04838979244232178, - 0.05019831657409668, - 0.022930383682250977, - 0.010137438774108887, - 0.005985736846923828, - 0.015592336654663086, - 0.026149988174438477, - 0.032770633697509766, - 0.04264962673187256, - 0.013554692268371582, - 0.01542055606842041, - 0.00016808509826660156, - 0.01606285572052002, - 0.018664002418518066, - 0.05204606056213379, - 0.034767866134643555, - 0.03843855857849121, - 0.005110740661621094, - 0.029264330863952637, - 0.021380305290222168, - 0.02128469944000244, - 0.0039103031158447266, - 0.026611924171447754, - 0.003963828086853027, - 0.00038361549377441406, - 0.008848309516906738, - 0.015968918800354004, - 0.015344977378845215, - 0.056723713874816895, - 0.07143509387969971, - 0.028838634490966797, - 0.02140486240386963, - 0.057930827140808105, - 0.06718182563781738, - 0.041042447090148926, - 0.021485567092895508, - 0.03186678886413574, - 0.059342384338378906, - 0.031464576721191406, - 0.018726348876953125, - 0.01756274700164795, - 0.004541993141174316, - 0.013957858085632324, - 0.12733614444732666, - 0.017687678337097168, - 0.0029174089431762695, - 0.006052732467651367, - 0.05061757564544678, - 0.003496408462524414, - 0.0069427490234375, - 0.022046446800231934, - 0.009834766387939453, - 0.01559460163116455, - 0.05309295654296875, - 0.04873931407928467, - 0.000423431396484375, - 0.027688026428222656, - 0.0479506254196167 - ], - "avg_deviation": 0.02497677505016327, - "failed": false - }, - { - "molecule_name": "carbon-oxygen (double)", - "deviation_trajectory": [ - 4.76837158203125e-07, - 0.03742420673370361, - 0.024329781532287598, - 0.01723337173461914, - 0.003942012786865234, - 0.016676664352416992, - 0.021485567092895508, - 0.01781022548675537, - 0.0010739564895629883, - 0.010191679000854492, - 0.005991578102111816, - 0.029146790504455566, - 0.011359691619873047, - 0.03402531147003174, - 0.019141316413879395, - 0.003340005874633789, - 0.024151086807250977, - 0.023369908332824707, - 0.006410121917724609, - 0.0055016279220581055, - 0.009383440017700195, - 0.007857203483581543, - 0.02588355541229248, - 0.021892547607421875, - 0.02163231372833252, - 0.042131781578063965, - 0.00755155086517334, - 0.021122336387634277, - 0.020631790161132812, - 0.0008386373519897461, - 0.013756871223449707, - 0.03359675407409668, - 0.024749279022216797, - 0.0011123418807983398, - 0.008906722068786621, - 0.004059314727783203, - 0.022239089012145996, - 0.015119671821594238, - 0.0036656856536865234, - 0.004375934600830078, - 0.004254341125488281, - 0.01703643798828125, - 0.02391672134399414, - 0.033708810806274414, - 0.030629515647888184, - 0.0042400360107421875, - 0.006865024566650391, - 0.00854027271270752, - 0.00894463062286377, - 0.01132512092590332, - 0.02358710765838623, - 0.023997187614440918, - 0.013123154640197754, - 0.023808956146240234, - 0.051867127418518066, - 0.013014674186706543, - 0.0025190114974975586, - 0.0002671480178833008, - 0.00033211708068847656, - 0.011437058448791504, - 0.022604703903198242, - 0.061655640602111816, - 0.010900259017944336, - 0.008705973625183105, - 0.0013546943664550781, - 0.02469336986541748, - 0.0047446489334106445, - 0.03271496295928955, - 0.0012001991271972656, - 0.0038923025131225586, - 0.01837778091430664, - 0.022268056869506836, - 0.029367446899414062, - 0.026485681533813477, - 0.005824685096740723, - 0.0147705078125, - 0.010266900062561035, - 0.0113602876663208, - 0.0006601810455322266, - 0.001939535140991211, - 0.018472671508789062, - 0.013937830924987793, - 0.012502908706665039, - 0.029970884323120117, - 0.008745551109313965, - 0.03159046173095703, - 0.01034247875213623, - 0.042467713356018066, - 0.007432103157043457, - 0.02483212947845459, - 0.02156364917755127, - 0.01789414882659912, - 0.04607737064361572, - 0.014968156814575195, - 0.016184449195861816, - 0.0063533782958984375, - 0.007654547691345215, - 0.010478615760803223, - 0.023241400718688965, - 0.006163477897644043, - 0.004083395004272461, - 0.012193441390991211, - 0.0074880123138427734, - 0.03309595584869385, - 0.038716673851013184, - 0.02237415313720703, - 0.03252518177032471, - 0.015431046485900879, - 0.006111264228820801, - 0.008199214935302734, - 0.004208564758300781, - 0.007397890090942383, - 0.007768750190734863, - 0.01591348648071289, - 0.02433955669403076, - 0.006104588508605957, - 0.0012935400009155273, - 0.009534835815429688, - 0.019881844520568848, - 0.006901264190673828, - 0.012017369270324707, - 0.014882087707519531, - 0.0031387805938720703, - 0.01896071434020996, - 0.008718490600585938, - 0.012513518333435059, - 0.015796303749084473, - 0.008849620819091797, - 0.02984774112701416, - 0.0027173757553100586, - 0.004235625267028809, - 0.015476822853088379, - 0.0004773139953613281, - 0.010247468948364258, - 0.02905857563018799, - 0.048493027687072754, - 0.011145353317260742, - 0.013892889022827148, - 0.010854244232177734, - 0.0073926448822021484, - 0.016417741775512695, - 0.005640983581542969, - 0.02142930030822754, - 0.010295748710632324, - 0.006349682807922363, - 0.022456884384155273, - 0.02583599090576172, - 0.018680453300476074, - 0.02501702308654785, - 0.012565970420837402, - 0.029475927352905273, - 0.0286252498626709, - 0.01018214225769043, - 0.008350491523742676, - 0.0037325620651245117, - 0.006547808647155762, - 0.003293752670288086, - 0.0025385618209838867, - 0.01927781105041504, - 0.02503526210784912, - 0.004089832305908203, - 0.004245638847351074, - 0.009108424186706543, - 0.010369181632995605, - 0.020394444465637207, - 0.013159871101379395, - 0.005190730094909668, - 0.005239248275756836, - 0.01287829875946045, - 0.026671171188354492, - 0.018900394439697266, - 0.011141657829284668, - 0.02936851978302002, - 0.005412936210632324, - 8.225440979003906e-06, - 0.0033382177352905273, - 0.0013880729675292969, - 0.0023723840713500977, - 0.01810014247894287, - 0.03292131423950195, - 0.013257503509521484, - 0.029556632041931152, - 0.0007280111312866211, - 0.011584758758544922, - 0.027312040328979492, - 0.012939929962158203, - 0.014276266098022461, - 0.023668766021728516, - 0.0024760961532592773, - 0.0292816162109375, - 0.014517664909362793, - 0.024626851081848145, - 0.017204642295837402, - 0.008666276931762695, - 0.004039287567138672, - 0.01663506031036377, - 0.019354581832885742, - 0.005097031593322754, - 0.012725830078125, - 0.001956462860107422, - 0.02067887783050537, - 0.0020107030868530273, - 0.00604248046875, - 0.0032973289489746094, - 0.012259244918823242, - 0.0150984525680542, - 0.0037343502044677734, - 0.01776432991027832, - 0.03590667247772217, - 0.015703797340393066, - 0.010329842567443848, - 0.013438940048217773, - 0.02770531177520752, - 0.014884114265441895, - 0.023618459701538086, - 0.04343092441558838, - 0.011745333671569824, - 0.0003675222396850586, - 0.008331894874572754, - 0.011066675186157227, - 0.025913476943969727, - 0.0071648359298706055, - 0.006244540214538574, - 0.008744359016418457, - 0.007446408271789551, - 0.01505589485168457, - 0.004014730453491211, - 0.0016936063766479492, - 0.022986292839050293, - 0.017774224281311035, - 0.002797722816467285, - 0.007317662239074707, - 0.03229665756225586, - 0.00033342838287353516, - 0.006471157073974609, - 0.004658699035644531, - 0.030025482177734375, - 0.03801238536834717, - 0.005191326141357422, - 0.01926898956298828, - 0.007025718688964844, - 0.02240002155303955, - 0.0029773712158203125, - 0.007300138473510742, - 0.015033245086669922, - 0.01236426830291748, - 0.01884639263153076, - 0.019263744354248047, - 0.007084012031555176, - 0.009108543395996094, - 0.013370275497436523, - 0.025422215461730957, - 0.005198955535888672, - 0.012221097946166992, - 0.018773913383483887, - 0.005078315734863281, - 0.002819538116455078, - 0.009181857109069824, - 0.03606867790222168, - 0.00015628337860107422, - 0.0015072822570800781, - 0.005750298500061035, - 0.02146732807159424, - 0.0009871721267700195, - 0.011487603187561035, - 0.017882466316223145, - 0.020299673080444336, - 0.0007498264312744141, - 0.0013663768768310547, - 0.008668184280395508, - 0.03604745864868164, - 0.008954167366027832, - 0.005633950233459473, - 0.0063664913177490234, - 0.007358670234680176, - 0.011006355285644531, - 0.014274358749389648, - 0.031670451164245605, - 0.04006516933441162, - 0.013760805130004883, - 0.0037813186645507812, - 0.03629946708679199, - 0.01636338233947754, - 0.0008019208908081055, - 0.02140986919403076, - 0.01529240608215332, - 0.013711810111999512, - 0.0028824806213378906, - 0.0042868852615356445, - 0.033386826515197754, - 0.024088621139526367, - 0.020169973373413086, - 0.0021004676818847656, - 0.003936648368835449, - 0.024445414543151855, - 0.0026859045028686523, - 0.026137232780456543, - 0.029574036598205566, - 0.0052089691162109375, - 0.01207578182220459, - 0.004886507987976074, - 0.011549234390258789, - 0.011982321739196777, - 0.018727779388427734, - 0.03381836414337158, - 0.017547249794006348, - 0.00908660888671875, - 0.006943464279174805, - 0.008846163749694824, - 0.04024839401245117, - 0.010689735412597656, - 0.014343023300170898, - 0.010096549987792969, - 0.009029269218444824, - 0.019159555435180664, - 0.011030793190002441, - 0.02471292018890381, - 0.0020951032638549805, - 0.004412412643432617, - 0.0012996196746826172, - 0.030855298042297363, - 0.04469025135040283, - 0.04052770137786865, - 0.006396293640136719, - 0.002918839454650879, - 0.006634950637817383, - 0.017058849334716797, - 0.0016983747482299805, - 0.0300980806350708, - 0.006478667259216309, - 0.011560916900634766, - 0.020298361778259277, - 0.0007213354110717773, - 0.014093637466430664, - 0.011685013771057129, - 0.03881824016571045, - 0.006860613822937012, - 0.02792072296142578, - 0.022940516471862793, - 0.036846160888671875, - 0.0043792724609375, - 0.02059304714202881, - 0.008026123046875, - 0.005362868309020996, - 0.02582240104675293, - 0.017444610595703125, - 0.002768397331237793, - 0.00261843204498291, - 0.01613640785217285, - 0.01770329475402832, - 0.010556221008300781, - 0.01618361473083496, - 0.022700071334838867, - 0.003135204315185547, - 0.0068863630294799805, - 0.0009120702743530273, - 0.009205341339111328, - 0.026871800422668457, - 0.013802289962768555, - 0.004938960075378418, - 0.006939053535461426, - 0.00784146785736084, - 0.025151729583740234, - 0.015920042991638184, - 0.0030361413955688477, - 0.011868476867675781, - 0.02721869945526123, - 0.020116806030273438, - 0.017781734466552734, - 0.011977672576904297, - 0.02103102207183838, - 0.01401519775390625, - 0.0014641284942626953, - 0.028247714042663574, - 0.002441883087158203, - 0.007289528846740723, - 0.005412101745605469, - 0.006614804267883301, - 0.017577409744262695, - 0.04212188720703125, - 0.012695670127868652, - 0.00021886825561523438, - 0.009646177291870117, - 0.028072714805603027, - 0.03550136089324951, - 0.020830988883972168, - 0.0026041269302368164, - 0.01954340934753418, - 0.008447408676147461, - 0.007748961448669434, - 0.007739424705505371, - 0.027462482452392578, - 0.02115952968597412, - 0.0041086673736572266, - 0.002393484115600586, - 0.0005898475646972656, - 0.004776716232299805, - 0.013112664222717285, - 0.009518861770629883, - 0.015485644340515137, - 0.008100748062133789, - 0.0211716890335083, - 0.04135739803314209, - 0.030544400215148926, - 0.002141714096069336, - 0.022679924964904785, - 0.007685065269470215, - 0.01573193073272705, - 0.025460243225097656, - 0.010552763938903809, - 0.019652366638183594, - 0.0021147727966308594, - 0.009340286254882812, - 0.0028464794158935547, - 0.019669413566589355, - 0.01431882381439209, - 0.0034537315368652344, - 0.0076340436935424805, - 0.004048705101013184, - 0.014863848686218262, - 0.0024968385696411133, - 0.012372374534606934, - 0.01281440258026123, - 0.018481731414794922, - 0.006590127944946289, - 0.020839810371398926, - 0.02770531177520752, - 0.01429295539855957, - 0.021800637245178223, - 0.012229204177856445, - 0.011326909065246582, - 0.013811230659484863, - 0.009682536125183105, - 0.012942194938659668, - 0.0034772157669067383, - 0.011777520179748535, - 0.020836949348449707, - 0.014358162879943848, - 0.00830388069152832, - 0.014156699180603027, - 0.020755767822265625, - 0.0009664297103881836, - 0.0044672489166259766, - 0.028791189193725586, - 0.007807493209838867, - 0.025643348693847656, - 0.047957420349121094, - 0.004055500030517578, - 0.012877583503723145, - 0.005549073219299316, - 0.003722548484802246, - 0.0007605552673339844, - 0.014312982559204102, - 0.011347651481628418, - 0.002337813377380371, - 0.014561653137207031, - 0.0005637407302856445, - 0.01152050495147705, - 0.0013276338577270508, - 0.0038863420486450195, - 0.008323907852172852, - 0.0016138553619384766, - 0.0062018632888793945, - 0.009841203689575195, - 0.0055468082427978516, - 0.0014948844909667969, - 0.04626667499542236, - 0.028604507446289062, - 0.010210394859313965, - 0.005949854850769043, - 0.02284550666809082, - 0.01670539379119873, - 0.0065648555755615234, - 0.024198055267333984, - 0.04630410671234131, - 0.016167640686035156, - 0.01951289176940918, - 0.009074926376342773, - 0.009883284568786621, - 0.011225700378417969, - 0.011038422584533691, - 0.0016617774963378906, - 0.0011740922927856445, - 0.01703047752380371, - 0.014418601989746094, - 0.0008635520935058594, - 0.007716536521911621, - 0.0286102294921875, - 0.0002570152282714844, - 0.019984722137451172, - 0.008733272552490234, - 0.039868712425231934, - 0.01653909683227539, - 0.0014758110046386719, - 0.008606791496276855, - 0.00200045108795166, - 0.031171321868896484, - 0.02294766902923584, - 0.00829935073852539, - 0.02037203311920166, - 0.006202578544616699, - 0.028823018074035645, - 0.036167263984680176, - 0.012802600860595703, - 0.014141082763671875, - 0.016955256462097168, - 0.023717403411865234, - 0.00800168514251709, - 0.008924484252929688, - 0.013428688049316406, - 0.023531079292297363, - 0.011127471923828125, - 0.017435789108276367, - 0.011047840118408203, - 0.024103164672851562, - 0.004715442657470703, - 0.0006259679794311523, - 0.03016209602355957, - 0.010475873947143555, - 0.005565285682678223, - 0.01895296573638916, - 0.026648521423339844, - 0.010673165321350098, - 0.023576021194458008, - 0.011234879493713379, - 0.0077103376388549805, - 0.0007306337356567383, - 0.020583033561706543, - 0.012799859046936035, - 0.0019093751907348633, - 0.017271041870117188, - 0.02477562427520752, - 0.014146685600280762, - 0.023108839988708496, - 0.009894013404846191, - 0.019080162048339844, - 0.007825493812561035, - 0.0013386011123657227, - 0.012043476104736328, - 0.0032144784927368164, - 0.019039154052734375, - 0.004361629486083984, - 0.02680230140686035, - 0.014007210731506348, - 0.013265848159790039, - 0.02240145206451416, - 0.03270363807678223, - 0.033586740493774414, - 0.000601649284362793, - 0.010449647903442383, - 0.02334284782409668, - 0.007565140724182129, - 0.008299827575683594, - 0.0011570453643798828, - 0.0173567533493042, - 0.0002835988998413086, - 0.00429987907409668, - 0.0010492801666259766, - 0.0035524368286132812, - 0.0081939697265625, - 0.019121527671813965, - 0.021071195602416992, - 0.02191329002380371, - 0.01533961296081543, - 0.0025800466537475586, - 0.007151246070861816, - 0.021283268928527832, - 0.01141667366027832, - 0.025038480758666992, - 0.0074574947357177734, - 0.026855111122131348, - 0.0038892030715942383, - 0.006178736686706543, - 0.003981471061706543, - 0.01598989963531494, - 0.0009630918502807617, - 0.01343989372253418, - 0.006853461265563965, - 0.027471065521240234, - 0.01671898365020752, - 0.017490863800048828, - 0.014703035354614258, - 0.0005360841751098633, - 0.011397242546081543, - 0.007100582122802734, - 0.000324249267578125, - 0.00968468189239502, - 0.007107138633728027, - 0.0043179988861083984, - 0.011565804481506348, - 0.0022475719451904297, - 0.002242565155029297, - 0.0006011724472045898, - 0.012064695358276367, - 0.0020074844360351562, - 0.017042160034179688, - 0.016143083572387695, - 0.012470006942749023, - 0.007431387901306152, - 0.008115172386169434, - 0.018922924995422363, - 0.017261505126953125, - 0.003590106964111328, - 0.01161503791809082, - 0.00868213176727295, - 0.009490728378295898, - 0.010292410850524902, - 0.000347137451171875, - 0.016770005226135254, - 0.006563425064086914, - 0.004792690277099609, - 0.0024307966232299805, - 0.021949410438537598, - 0.024998903274536133, - 0.0506131649017334, - 0.006583690643310547, - 0.020259857177734375, - 0.01564157009124756, - 0.008875250816345215, - 0.006867766380310059, - 0.028139472007751465, - 0.020534157752990723, - 0.010993599891662598, - 0.020528078079223633, - 0.007265806198120117, - 0.0008749961853027344, - 0.017400383949279785, - 0.00303804874420166, - 0.0236051082611084, - 0.013518571853637695, - 0.010419607162475586, - 0.006328582763671875, - 0.02637457847595215, - 0.03144335746765137, - 0.028510570526123047, - 0.019100069999694824, - 0.0050165653228759766, - 0.015158891677856445, - 0.008851885795593262, - 0.0074683427810668945, - 0.014078259468078613, - 0.014667749404907227, - 0.012398838996887207, - 0.023362278938293457, - 0.03619790077209473, - 0.00039589405059814453, - 0.02400648593902588, - 0.0025762319564819336, - 0.014344215393066406, - 0.012405753135681152, - 0.014245271682739258, - 0.004022479057312012, - 0.014897704124450684, - 0.007695674896240234, - 0.0021671056747436523, - 0.017926454544067383, - 0.026903748512268066, - 0.043169260025024414, - 0.003464221954345703, - 0.025952816009521484, - 0.002873659133911133, - 0.024406790733337402, - 0.027376294136047363, - 0.007331132888793945, - 0.0014262199401855469, - 0.0003026723861694336, - 0.015447854995727539, - 0.01358342170715332, - 0.01501917839050293, - 0.0207597017288208, - 0.02282106876373291, - 0.03303980827331543, - 0.007467865943908691, - 0.008439183235168457, - 0.028021812438964844, - 0.005906820297241211, - 0.0013496875762939453, - 0.04499340057373047, - 0.04603457450866699, - 0.011696934700012207, - 0.019347429275512695, - 0.03237605094909668, - 0.04388284683227539, - 0.027860641479492188, - 0.010006904602050781, - 0.0038793087005615234, - 0.0008878707885742188, - 0.022222280502319336, - 0.014465689659118652, - 0.028920412063598633, - 0.0018979310989379883, - 0.02598392963409424, - 0.007367730140686035, - 0.046507954597473145, - 0.03215909004211426, - 0.017479419708251953, - 0.004706025123596191, - 0.008181452751159668, - 0.011087298393249512, - 0.0015397071838378906, - 0.0005363225936889648, - 0.013921022415161133, - 0.03951871395111084, - 0.009315848350524902, - 0.0023959875106811523, - 0.0018687248229980469, - 0.013007879257202148, - 0.035985350608825684, - 0.015329718589782715, - 0.008759260177612305, - 0.004988551139831543, - 0.008392691612243652, - 0.01060175895690918, - 0.011508822441101074, - 0.02284252643585205, - 0.006181836128234863, - 0.0058945417404174805, - 0.033365607261657715, - 0.0047490596771240234, - 0.016397595405578613, - 0.0004239082336425781, - 0.017505764961242676, - 0.009643077850341797, - 0.0318608283996582, - 0.0566786527633667, - 0.04648172855377197, - 0.008845210075378418, - 0.024590373039245605, - 0.007596850395202637, - 0.025277137756347656, - 0.002845287322998047, - 0.03739726543426514, - 0.024704933166503906, - 0.01603531837463379, - 0.00855708122253418, - 0.02095317840576172, - 0.016239523887634277, - 0.01671290397644043, - 0.020488381385803223, - 0.010254979133605957, - 0.016001105308532715, - 0.03469860553741455, - 0.024223804473876953, - 0.03158235549926758, - 0.012889385223388672, - 0.01597607135772705, - 0.013308882713317871, - 0.005001068115234375, - 0.02083718776702881, - 0.005017399787902832, - 0.004716277122497559, - 0.025470733642578125, - 0.0016252994537353516, - 0.004716753959655762, - 0.013487815856933594, - 0.015652775764465332, - 0.015062570571899414, - 0.04200303554534912, - 0.01856553554534912, - 0.006487488746643066, - 0.01951467990875244, - 0.01714146137237549, - 0.013513565063476562, - 0.006405830383300781, - 0.015911579132080078, - 0.010594010353088379, - 0.012174248695373535, - 0.005644679069519043, - 0.01283407211303711, - 0.0012524127960205078, - 0.013433694839477539, - 0.008517622947692871, - 0.0017627477645874023, - 0.004033327102661133, - 0.009318828582763672, - 0.017655491828918457, - 0.0014518499374389648, - 0.0036662817001342773, - 0.03119480609893799, - 0.05021166801452637, - 0.01467442512512207, - 0.022770404815673828, - 0.014220714569091797, - 0.00018858909606933594, - 0.006129622459411621, - 0.009890198707580566, - 0.01940476894378662, - 0.008747100830078125, - 0.022883057594299316, - 0.008123159408569336, - 0.016020774841308594, - 0.009658455848693848, - 0.0063114166259765625, - 0.0460817813873291, - 0.02791774272918701, - 0.004178762435913086, - 0.003881692886352539, - 0.004551410675048828, - 0.009276270866394043, - 0.02917003631591797, - 0.04000401496887207, - 0.019256234169006348, - 0.005036711692810059, - 0.004467964172363281, - 0.020954489707946777, - 0.01598644256591797, - 0.009158968925476074, - 0.007268428802490234, - 0.00695955753326416, - 0.022070765495300293, - 0.007235884666442871, - 0.024130821228027344, - 0.05506086349487305, - 0.018392205238342285, - 0.0024350881576538086, - 0.019318342208862305, - 0.0027070045471191406, - 0.0361710786819458, - 0.016089916229248047, - 0.0049217939376831055, - 0.025462865829467773, - 0.014155030250549316, - 0.007547140121459961, - 0.0012354850769042969, - 0.039273977279663086, - 0.030197858810424805, - 0.010982036590576172, - 0.004859447479248047, - 0.05579948425292969, - 0.04366636276245117, - 0.0016469955444335938, - 0.006905317306518555, - 0.002070307731628418, - 0.007616877555847168, - 0.03744947910308838, - 0.02930581569671631, - 0.0020183324813842773, - 0.0035310983657836914, - 0.03823268413543701, - 0.007108092308044434, - 0.009390950202941895, - 0.025334954261779785, - 0.0005121231079101562, - 0.005617499351501465, - 0.009796619415283203, - 0.03694283962249756, - 9.21487808227539e-05, - 0.03268837928771973, - 0.006543755531311035, - 0.011474370956420898, - 0.020614266395568848, - 0.0037698745727539062, - 0.016312241554260254, - 0.04440104961395264, - 0.009578466415405273, - 0.002608656883239746, - 0.008540034294128418, - 0.03444993495941162, - 0.03178071975708008, - 0.018957972526550293, - 0.004801750183105469, - 0.019228816032409668, - 0.03843414783477783, - 0.024502992630004883, - 0.03512430191040039, - 0.0032361745834350586, - 0.0349576473236084, - 0.001944899559020996, - 0.006690382957458496, - 0.01359868049621582, - 0.03590524196624756, - 0.010469317436218262, - 0.01494753360748291, - 0.006947159767150879, - 0.008677244186401367, - 0.008276939392089844, - 0.03881227970123291, - 0.026201248168945312, - 0.009929656982421875, - 0.04142594337463379, - 0.009367823600769043, - 0.03652465343475342, - 0.017704367637634277, - 0.022144198417663574, - 0.009124517440795898, - 0.017237305641174316, - 0.02454817295074463, - 0.021533727645874023, - 0.022997498512268066, - 0.016136884689331055, - 0.04154467582702637, - 0.05672097206115723, - 0.011855363845825195, - 0.007041454315185547, - 0.026094794273376465, - 0.009278535842895508, - 0.013969659805297852, - 0.0010209083557128906, - 0.025603890419006348, - 0.014824867248535156, - 0.011591196060180664, - 0.01190793514251709, - 0.00550687313079834, - 0.024016618728637695, - 0.010718345642089844, - 0.005179166793823242, - 0.009224414825439453, - 0.03607356548309326, - 0.014814019203186035, - 0.01533520221710205, - 0.006854653358459473, - 0.00536501407623291, - 0.017338871955871582, - 0.034989118576049805, - 0.015684843063354492, - 0.02163386344909668, - 0.0136033296585083, - 0.006746411323547363, - 0.01135408878326416, - 0.041325926780700684, - 0.018050074577331543, - 0.024865031242370605, - 0.020503759384155273, - 0.011946916580200195, - 0.018184423446655273, - 0.028136849403381348, - 0.003046870231628418, - 0.0017507076263427734, - 0.015424489974975586, - 0.02771735191345215, - 0.028516769409179688, - 0.0032824277877807617, - 0.011898994445800781, - 0.01988816261291504, - 0.03521609306335449, - 0.013051271438598633, - 0.0019873380661010742, - 0.014342069625854492, - 0.01963210105895996, - 0.002002239227294922, - 0.014435172080993652, - 0.0038257837295532227, - 0.010986804962158203, - 0.048246026039123535, - 0.01040196418762207, - 0.006021380424499512, - 0.0063936710357666016, - 0.0335010290145874, - 0.038634419441223145, - 0.011061429977416992, - 0.02536296844482422, - 0.007876157760620117, - 0.008868813514709473, - 0.01585829257965088, - 0.03251147270202637, - 0.004084348678588867, - 0.013812541961669922, - 0.00980830192565918, - 0.01169431209564209, - 0.033811330795288086, - 0.03710472583770752, - 0.0212172269821167, - 0.014964461326599121, - 0.012127876281738281, - 0.004875302314758301, - 0.019037485122680664, - 0.007841229438781738, - 0.00210416316986084, - 0.011452794075012207, - 0.008681654930114746, - 0.01790904998779297, - 0.005436539649963379, - 0.0020322799682617188, - 0.01729738712310791, - 0.001111745834350586, - 0.014015793800354004, - 0.03164565563201904, - 0.04560971260070801, - 0.009170770645141602, - 0.02239394187927246, - 0.015214323997497559, - 0.015854954719543457, - 0.02825188636779785, - 0.04041242599487305, - 0.007322072982788086, - 0.013182282447814941, - 0.019272804260253906, - 0.018877267837524414, - 0.0022459030151367188, - 0.0003032684326171875, - 0.009444475173950195, - 0.0026178359985351562, - 0.03468978404998779, - 0.0129166841506958, - 0.008076667785644531, - 0.0165712833404541, - 0.009989380836486816, - 0.013981938362121582, - 0.015875935554504395, - 0.022496700286865234 - ], - "avg_deviation": 0.014974909834563732, - "failed": false - }, - { - "molecule_name": "carbon-nitrogen (single)", - "deviation_trajectory": [ - 0.0, - 0.016360759735107422, - 0.05787539482116699, - 0.028753280639648438, - 0.01968848705291748, - 0.02751600742340088, - 0.010951519012451172, - 0.015008687973022461, - 0.03584730625152588, - 0.023753643035888672, - 0.004301667213439941, - 0.02911543846130371, - 0.005410671234130859, - 0.050377726554870605, - 0.019134044647216797, - 0.023517727851867676, - 0.018725037574768066, - 0.0013303756713867188, - 0.0018590688705444336, - 0.004771828651428223, - 0.011032342910766602, - 0.007899165153503418, - 0.020607471466064453, - 0.006510734558105469, - 0.035831332206726074, - 0.004478573799133301, - 0.019846558570861816, - 0.02669346332550049, - 0.04024314880371094, - 0.000918269157409668, - 0.02274143695831299, - 0.024149060249328613, - 0.010189175605773926, - 0.0381394624710083, - 0.038849472999572754, - 0.019744873046875, - 0.04766237735748291, - 0.02582705020904541, - 0.002564072608947754, - 0.03244829177856445, - 0.013759255409240723, - 0.005447030067443848, - 0.009748458862304688, - 0.013777017593383789, - 0.02689218521118164, - 0.025571346282958984, - 0.021709084510803223, - 0.0032460689544677734, - 0.030699491500854492, - 0.04793691635131836, - 0.006548047065734863, - 0.006985902786254883, - 0.008894920349121094, - 0.017035245895385742, - 0.04030883312225342, - 0.007028460502624512, - 0.013466954231262207, - 0.000813603401184082, - 0.05473339557647705, - 0.0007822513580322266, - 0.03272294998168945, - 0.008380770683288574, - 0.01099252700805664, - 0.03932809829711914, - 0.025365114212036133, - 0.012007474899291992, - 0.025858044624328613, - 0.051439881324768066, - 0.016767501831054688, - 0.02767312526702881, - 0.014027118682861328, - 0.04828155040740967, - 0.025483012199401855, - 0.03835141658782959, - 0.008764147758483887, - 0.021904587745666504, - 0.009527921676635742, - 0.0037615299224853516, - 0.036684632301330566, - 0.009820103645324707, - 0.049184322357177734, - 0.015589356422424316, - 0.004620552062988281, - 0.008140206336975098, - 0.04400193691253662, - 0.020089268684387207, - 0.0007942914962768555, - 0.01667928695678711, - 0.015997767448425293, - 0.016609668731689453, - 0.022817373275756836, - 0.030766010284423828, - 0.002202749252319336, - 0.04806113243103027, - 0.01713693141937256, - 0.006322026252746582, - 0.06081950664520264, - 0.007364511489868164, - 0.01684439182281494, - 0.015062332153320312, - 0.004863142967224121, - 0.011706829071044922, - 0.03875768184661865, - 0.013135433197021484, - 0.005776524543762207, - 0.043933987617492676, - 0.05046403408050537, - 0.030693650245666504, - 0.0005747079849243164, - 0.006318569183349609, - 0.0017354488372802734, - 0.018409252166748047, - 0.003173232078552246, - 0.018835902214050293, - 0.01539921760559082, - 0.002453446388244629, - 0.015457987785339355, - 0.040511131286621094, - 0.016704559326171875, - 0.025693297386169434, - 0.003925800323486328, - 0.000110626220703125, - 0.015674114227294922, - 0.019756674766540527, - 0.048250675201416016, - 0.006834268569946289, - 0.014639616012573242, - 0.014509320259094238, - 0.05330848693847656, - 0.002587556838989258, - 0.019350290298461914, - 0.006936311721801758, - 0.0575481653213501, - 0.0026775598526000977, - 0.007201790809631348, - 0.0040673017501831055, - 0.029535412788391113, - 0.03144419193267822, - 0.04928004741668701, - 0.04164242744445801, - 0.009130001068115234, - 0.022063136100769043, - 0.006068706512451172, - 0.03640592098236084, - 0.026972174644470215, - 0.031047344207763672, - 0.007271885871887207, - 0.038451194763183594, - 0.007999539375305176, - 0.012905001640319824, - 0.000641942024230957, - 0.09661746025085449, - 0.044608235359191895, - 0.02698802947998047, - 0.0015521049499511719, - 0.04610860347747803, - 0.029699087142944336, - 0.04874229431152344, - 0.002046942710876465, - 0.01760685443878174, - 0.06023263931274414, - 0.0082930326461792, - 0.0337299108505249, - 0.042685627937316895, - 0.002684354782104492, - 0.012088418006896973, - 0.023732900619506836, - 0.046698570251464844, - 0.07566249370574951, - 0.0073500871658325195, - 0.02529776096343994, - 0.011291027069091797, - 0.006553173065185547, - 0.03180515766143799, - 0.0036867856979370117, - 0.004320263862609863, - 0.02835869789123535, - 0.008307456970214844, - 0.014577150344848633, - 0.027914881706237793, - 0.05029487609863281, - 0.010196685791015625, - 0.006249427795410156, - 0.03226304054260254, - 0.01985347270965576, - 0.014616608619689941, - 0.012694716453552246, - 0.014810681343078613, - 0.05587780475616455, - 0.0478367805480957, - 0.0369565486907959, - 0.014916419982910156, - 0.007119417190551758, - 0.03796052932739258, - 0.018483996391296387, - 0.07656335830688477, - 0.00851583480834961, - 0.015123486518859863, - 0.0358884334564209, - 0.035654664039611816, - 0.01417088508605957, - 0.04956555366516113, - 0.04001200199127197, - 0.0004999637603759766, - 0.010322213172912598, - 0.060680270195007324, - 0.030393600463867188, - 0.004161477088928223, - 0.03395092487335205, - 0.01700150966644287, - 0.01748514175415039, - 0.001746058464050293, - 0.008992791175842285, - 0.027507781982421875, - 0.004243254661560059, - 0.01360177993774414, - 0.020386099815368652, - 0.07816529273986816, - 0.0625302791595459, - 0.01831972599029541, - 0.05402553081512451, - 0.06737935543060303, - 0.0031505823135375977, - 0.02897465229034424, - 0.0437471866607666, - 0.003530740737915039, - 0.01400291919708252, - 0.04577624797821045, - 0.01327216625213623, - 0.028554797172546387, - 0.02123868465423584, - 0.025046825408935547, - 0.052195191383361816, - 0.003569960594177246, - 0.0391162633895874, - 0.04482889175415039, - 0.04297828674316406, - 0.043856143951416016, - 0.0082014799118042, - 0.03640735149383545, - 0.028895974159240723, - 0.03657245635986328, - 0.02568960189819336, - 0.02026963233947754, - 0.015937089920043945, - 0.021618247032165527, - 0.012946486473083496, - 0.03836178779602051, - 0.030688762664794922, - 0.00018870830535888672, - 0.006749510765075684, - 0.04096388816833496, - 0.02604830265045166, - 0.01751875877380371, - 0.06251025199890137, - 0.003952622413635254, - 0.009608745574951172, - 0.04461932182312012, - 0.011870026588439941, - 0.022349834442138672, - 0.018012285232543945, - 0.04127001762390137, - 0.028832435607910156, - 0.012598156929016113, - 0.0417633056640625, - 0.008752942085266113, - 0.04469716548919678, - 0.006765127182006836, - 0.0331193208694458, - 0.03352081775665283, - 0.014790058135986328, - 0.01245570182800293, - 0.01712489128112793, - 0.0012453794479370117, - 0.036194801330566406, - 0.04130232334136963, - 0.008914709091186523, - 0.03525185585021973, - 0.018251895904541016, - 0.01858651638031006, - 0.015458345413208008, - 0.021836519241333008, - 0.013210654258728027, - 0.023504018783569336, - 0.03586876392364502, - 0.013915419578552246, - 0.04186546802520752, - 0.04461777210235596, - 0.054701805114746094, - 0.1085047721862793, - 0.014990925788879395, - 0.05127668380737305, - 0.05056202411651611, - 0.000971674919128418, - 0.00016176700592041016, - 0.021775126457214355, - 0.031002163887023926, - 0.0022867918014526367, - 0.021906495094299316, - 0.03133690357208252, - 0.03015720844268799, - 0.026461482048034668, - 0.02410876750946045, - 0.005078673362731934, - 0.029953360557556152, - 0.08439397811889648, - 0.020125389099121094, - 0.0022592544555664062, - 8.487701416015625e-05, - 0.020672082901000977, - 0.016115307807922363, - 0.006644606590270996, - 0.008863210678100586, - 0.04619193077087402, - 0.04831588268280029, - 0.010453581809997559, - 0.011396527290344238, - 0.022550225257873535, - 0.00014829635620117188, - 0.02099597454071045, - 0.010555624961853027, - 0.0030176639556884766, - 0.006062984466552734, - 0.006650209426879883, - 0.03817129135131836, - 0.009954094886779785, - 0.019986629486083984, - 0.016874313354492188, - 0.03745472431182861, - 0.020586133003234863, - 0.013485193252563477, - 0.004734158515930176, - 0.013556122779846191, - 0.019796252250671387, - 0.01900315284729004, - 0.006392478942871094, - 0.026316285133361816, - 0.02720320224761963, - 0.00246584415435791, - 0.005905508995056152, - 0.024610042572021484, - 0.028754353523254395, - 0.05959618091583252, - 0.04413282871246338, - 0.024091362953186035, - 0.008109807968139648, - 0.011748075485229492, - 0.01580369472503662, - 0.026249408721923828, - 0.04575216770172119, - 0.01860642433166504, - 0.01035308837890625, - 0.0657494068145752, - 0.03934812545776367, - 0.01157081127166748, - 0.016021251678466797, - 0.014761090278625488, - 0.013216376304626465, - 0.010375022888183594, - 0.011830687522888184, - 0.05767548084259033, - 0.042266011238098145, - 0.004744887351989746, - 0.02211606502532959, - 0.04239356517791748, - 0.05199837684631348, - 0.03181171417236328, - 0.002300739288330078, - 0.02561938762664795, - 0.037534475326538086, - 0.028270959854125977, - 4.6133995056152344e-05, - 0.0056836605072021484, - 0.02227330207824707, - 0.007153868675231934, - 0.03169882297515869, - 0.02078080177307129, - 0.019437789916992188, - 0.061859846115112305, - 0.004735708236694336, - 0.053070664405822754, - 0.006680727005004883, - 0.06573939323425293, - 0.04228508472442627, - 0.06341028213500977, - 0.022838115692138672, - 0.017363786697387695, - 0.013392925262451172, - 0.0247725248336792, - 0.02352917194366455, - 0.029625296592712402, - 0.0004153251647949219, - 0.020461678504943848, - 0.0228043794631958, - 0.04401874542236328, - 0.020546317100524902, - 0.023645520210266113, - 0.025836825370788574, - 0.04745662212371826, - 0.02581048011779785, - 0.04855227470397949, - 0.024295449256896973, - 0.03207850456237793, - 0.014765501022338867, - 0.010648727416992188, - 0.05318593978881836, - 0.05752837657928467, - 0.046030282974243164, - 0.044707417488098145, - 0.025754094123840332, - 0.00995635986328125, - 0.011576533317565918, - 0.006393790245056152, - 0.040295958518981934, - 0.007581949234008789, - 0.0006850957870483398, - 0.0066498517990112305, - 0.0309600830078125, - 0.032707929611206055, - 0.0011545419692993164, - 0.027405381202697754, - 0.0017403364181518555, - 0.023245573043823242, - 0.040117621421813965, - 0.05106794834136963, - 0.007001399993896484, - 4.315376281738281e-05, - 0.012597441673278809, - 0.003043055534362793, - 0.01575767993927002, - 0.027806878089904785, - 0.01175546646118164, - 0.0097121000289917, - 0.050811052322387695, - 0.04677724838256836, - 0.012540459632873535, - 0.055983781814575195, - 0.0038628578186035156, - 0.04632103443145752, - 0.0478442907333374, - 0.03713858127593994, - 0.0061806440353393555, - 0.053351759910583496, - 0.031623125076293945, - 0.0075986385345458984, - 0.011650562286376953, - 0.009383201599121094, - 0.03611040115356445, - 0.012453675270080566, - 0.011114358901977539, - 0.0031752586364746094, - 0.025066375732421875, - 0.01579761505126953, - 0.03341972827911377, - 0.006338596343994141, - 0.024617671966552734, - 0.030368328094482422, - 0.028339624404907227, - 0.025612235069274902, - 0.04299795627593994, - 0.0033262968063354492, - 0.031668663024902344, - 0.016769051551818848, - 0.025089025497436523, - 0.007227540016174316, - 0.0463336706161499, - 0.013900399208068848, - 0.012789249420166016, - 0.005307793617248535, - 0.01634073257446289, - 0.016851067543029785, - 0.010979294776916504, - 0.018355846405029297, - 0.0018525123596191406, - 0.0028471946716308594, - 0.025193214416503906, - 0.06242680549621582, - 0.05508065223693848, - 0.017612457275390625, - 0.010023713111877441, - 0.017414569854736328, - 0.03810906410217285, - 0.02193629741668701, - 0.03634750843048096, - 0.04872405529022217, - 0.012149572372436523, - 0.00791013240814209, - 0.051740050315856934, - 0.026052117347717285, - 0.03467869758605957, - 0.02444016933441162, - 0.004984498023986816, - 0.0009701251983642578, - 0.01719033718109131, - 0.047231316566467285, - 0.027090072631835938, - 0.005659580230712891, - 0.08593285083770752, - 0.008616805076599121, - 0.0073670148849487305, - 0.002137422561645508, - 0.011593461036682129, - 0.05237412452697754, - 0.0684891939163208, - 0.0035704374313354492, - 0.0040656328201293945, - 0.03161776065826416, - 0.026232600212097168, - 0.058631062507629395, - 0.03758096694946289, - 0.006429314613342285, - 0.027794480323791504, - 0.05650198459625244, - 0.009296894073486328, - 0.007670283317565918, - 0.010305047035217285, - 0.0035108327865600586, - 0.039702415466308594, - 0.00468754768371582, - 0.03851938247680664, - 0.0569612979888916, - 0.010894179344177246, - 0.10239624977111816, - 0.025179147720336914, - 0.01701664924621582, - 0.002972126007080078, - 0.038269758224487305, - 0.01670217514038086, - 0.0397648811340332, - 0.004927277565002441, - 0.008460283279418945, - 0.02456808090209961, - 0.027976036071777344, - 0.058829545974731445, - 0.009272217750549316, - 0.008112907409667969, - 0.023576974868774414, - 0.043634772300720215, - 0.062119364738464355, - 0.051648616790771484, - 0.042714476585388184, - 0.013335466384887695, - 0.02608323097229004, - 0.034099578857421875, - 0.011585831642150879, - 0.025017857551574707, - 0.005277276039123535, - 0.04074084758758545, - 0.0001081228256225586, - 0.0008851289749145508, - 0.040290117263793945, - 0.025134563446044922, - 0.04871022701263428, - 0.026703596115112305, - 0.01780557632446289, - 0.019830942153930664, - 0.01764976978302002, - 0.0037995576858520508, - 0.0010764598846435547, - 0.0328601598739624, - 0.03817474842071533, - 0.006558656692504883, - 0.01656496524810791, - 0.05096864700317383, - 0.004933476448059082, - 0.02717447280883789, - 0.019203782081604004, - 0.009045839309692383, - 0.0006854534149169922, - 0.00024628639221191406, - 0.059809327125549316, - 0.04499220848083496, - 0.006610870361328125, - 0.04548811912536621, - 0.042792320251464844, - 0.019761323928833008, - 0.003202676773071289, - 0.039032697677612305, - 0.010975956916809082, - 0.004904270172119141, - 0.023592352867126465, - 0.04472672939300537, - 0.006426215171813965, - 0.01832413673400879, - 0.028683781623840332, - 0.018558144569396973, - 0.02769017219543457, - 0.047934532165527344, - 0.029333829879760742, - 0.031305789947509766, - 0.007621645927429199, - 0.0046662092208862305, - 0.02187788486480713, - 0.02794778347015381, - 0.05525481700897217, - 0.07353532314300537, - 0.05809032917022705, - 0.02416098117828369, - 0.0427091121673584, - 0.08999860286712646, - 0.0018001794815063477, - 0.014441251754760742, - 0.015166997909545898, - 0.05315589904785156, - 0.02528691291809082, - 0.0019392967224121094, - 0.00033342838287353516, - 0.017264366149902344, - 0.02897942066192627, - 0.034423828125, - 0.0010495185852050781, - 0.01415097713470459, - 0.04620921611785889, - 0.014258384704589844, - 0.038254618644714355, - 0.006418943405151367, - 0.02739405632019043, - 0.041104912757873535, - 0.044596195220947266, - 0.02468407154083252, - 0.04774308204650879, - 0.0157473087310791, - 0.0019631385803222656, - 0.022303223609924316, - 0.03381216526031494, - 0.06210911273956299, - 0.01614093780517578, - 0.014644980430603027, - 0.024713516235351562, - 0.015570282936096191, - 0.045964837074279785, - 0.014929413795471191, - 0.01544642448425293, - 0.06127822399139404, - 0.005777239799499512, - 0.07127737998962402, - 0.05123937129974365, - 0.03290891647338867, - 0.022848844528198242, - 0.01884305477142334, - 0.0009659528732299805, - 0.0211029052734375, - 0.033681392669677734, - 0.05559122562408447, - 0.014270663261413574, - 0.012581467628479004, - 0.03627026081085205, - 0.005610227584838867, - 0.0323336124420166, - 0.0015376806259155273, - 0.02542591094970703, - 0.011142849922180176, - 0.0034409761428833008, - 0.04148209095001221, - 0.01123058795928955, - 0.018807411193847656, - 0.012416481971740723, - 0.04181873798370361, - 0.0011163949966430664, - 0.012166619300842285, - 0.008320927619934082, - 0.009894847869873047, - 0.004021644592285156, - 0.03173840045928955, - 0.024221181869506836, - 0.02275669574737549, - 0.011515974998474121, - 0.022084712982177734, - 0.016843795776367188, - 0.06211578845977783, - 0.007509708404541016, - 0.0013060569763183594, - 0.00560915470123291, - 0.04402339458465576, - 0.020890355110168457, - 0.0192490816116333, - 0.009512186050415039, - 0.0012224912643432617, - 0.014409422874450684, - 0.0029065608978271484, - 0.006056070327758789, - 0.0008461475372314453, - 0.03334546089172363, - 0.00957787036895752, - 0.02688586711883545, - 0.00211334228515625, - 0.03670239448547363, - 0.002618074417114258, - 0.013651013374328613, - 0.0287553071975708, - 0.04720795154571533, - 0.05095183849334717, - 0.04131662845611572, - 0.048071861267089844, - 0.03921914100646973, - 0.02856266498565674, - 0.006012678146362305, - 0.04519617557525635, - 0.019169926643371582, - 0.03928637504577637, - 0.04012656211853027, - 0.029346942901611328, - 0.037516236305236816, - 0.013545751571655273, - 0.008424758911132812, - 0.04580044746398926, - 0.0002987384796142578, - 0.048119544982910156, - 0.02796494960784912, - 0.005840420722961426, - 0.03590989112854004, - 0.0652456283569336, - 0.002883315086364746, - 0.0277937650680542, - 0.007336854934692383, - 0.005236148834228516, - 0.05928337574005127, - 0.00594019889831543, - 0.002732992172241211, - 0.04519641399383545, - 0.03695559501647949, - 0.008810281753540039, - 0.010576844215393066, - 0.015374422073364258, - 0.02156662940979004, - 0.037447571754455566, - 8.249282836914062e-05, - 0.041411519050598145, - 0.004110455513000488, - 0.0016562938690185547, - 0.008570551872253418, - 0.004318833351135254, - 0.01989591121673584, - 0.05569159984588623, - 0.025500059127807617, - 0.019342780113220215, - 0.03510093688964844, - 0.004597783088684082, - 0.05722510814666748, - 0.011881351470947266, - 0.033533453941345215, - 0.0009396076202392578, - 0.006839752197265625, - 0.020226001739501953, - 0.031070232391357422, - 0.04657387733459473, - 0.040362000465393066, - 0.02783799171447754, - 0.02289879322052002, - 0.009385347366333008, - 0.004467487335205078, - 0.029941439628601074, - 0.023215055465698242, - 0.04078257083892822, - 0.021740078926086426, - 0.05160248279571533, - 0.03541123867034912, - 0.008387088775634766, - 0.011847734451293945, - 0.06177043914794922, - 0.04784703254699707, - 0.03153347969055176, - 0.027134060859680176, - 0.014775514602661133, - 0.02539658546447754, - 0.03977060317993164, - 0.023101806640625, - 0.007684230804443359, - 0.01367485523223877, - 0.032886624336242676, - 0.05113577842712402, - 0.006735324859619141, - 0.027718663215637207, - 0.019167542457580566, - 0.04598367214202881, - 0.006479740142822266, - 0.0414806604385376, - 0.020748376846313477, - 0.04952573776245117, - 0.03959619998931885, - 0.050527334213256836, - 0.021546363830566406, - 0.006886959075927734, - 0.04845786094665527, - 0.022691965103149414, - 0.033987998962402344, - 0.0074956417083740234, - 0.0133131742477417, - 0.007271885871887207, - 0.05168449878692627, - 0.02586805820465088, - 0.020255088806152344, - 0.025490880012512207, - 0.03852856159210205, - 0.0024358034133911133, - 0.012769818305969238, - 0.07299590110778809, - 0.022989511489868164, - 0.05352497100830078, - 0.007005929946899414, - 0.06309175491333008, - 0.05052018165588379, - 0.01944565773010254, - 0.015032768249511719, - 0.013062477111816406, - 0.03552961349487305, - 0.004743099212646484, - 0.03847837448120117, - 0.09188580513000488, - 0.04091846942901611, - 0.019890785217285156, - 0.00903332233428955, - 0.01843845844268799, - 0.016709327697753906, - 0.005387663841247559, - 0.03332352638244629, - 5.1856040954589844e-05, - 0.013911962509155273, - 0.010523676872253418, - 0.06804120540618896, - 0.027556657791137695, - 0.039946794509887695, - 0.05106508731842041, - 0.013091444969177246, - 0.04676699638366699, - 0.017866015434265137, - 0.005977272987365723, - 0.0056923627853393555, - 0.0037096738815307617, - 0.037320494651794434, - 0.06148219108581543, - 0.05297362804412842, - 0.022074341773986816, - 0.03414201736450195, - 0.01975846290588379, - 0.040630340576171875, - 0.0039740800857543945, - 0.032704949378967285, - 0.02917337417602539, - 0.00584566593170166, - 0.0014891624450683594, - 0.0417100191116333, - 0.06955611705780029, - 0.01800537109375, - 0.028352022171020508, - 0.018201828002929688, - 0.04990804195404053, - 0.044156432151794434, - 0.018715500831604004, - 0.0010982751846313477, - 0.0010216236114501953, - 0.0036678314208984375, - 0.053756117820739746, - 0.004351139068603516, - 0.026935696601867676, - 0.009291410446166992, - 0.03593909740447998, - 0.008490800857543945, - 0.011854290962219238, - 0.014408469200134277, - 0.003542780876159668, - 0.04653322696685791, - 0.0020751953125, - 0.005266785621643066, - 0.058745384216308594, - 0.0027208328247070312, - 0.035449862480163574, - 0.02958095073699951, - 0.03966844081878662, - 0.002251863479614258, - 0.022983551025390625, - 0.013303399085998535, - 0.039614200592041016, - 0.040750741958618164, - 0.021958351135253906, - 0.028768181800842285, - 0.01994621753692627, - 0.046956658363342285, - 0.024876713752746582, - 0.011785745620727539, - 0.006513833999633789, - 0.007614850997924805, - 0.025037050247192383, - 0.04751861095428467, - 0.0077364444732666016, - 0.058277130126953125, - 0.03145956993103027, - 0.017792224884033203, - 0.05560421943664551, - 0.02195000648498535, - 0.0065462589263916016, - 0.02855658531188965, - 0.0033336877822875977, - 0.02879619598388672, - 0.0021458864212036133, - 0.046618103981018066, - 0.005833745002746582, - 0.02978968620300293, - 0.011512279510498047, - 0.05876600742340088, - 0.05096292495727539, - 0.020908236503601074, - 0.025746583938598633, - 0.06807339191436768, - 0.013695120811462402, - 0.03545093536376953, - 0.010961532592773438, - 0.05141317844390869, - 0.03962099552154541, - 0.034227609634399414, - 0.010304927825927734, - 0.04578125476837158, - 0.01128995418548584, - 0.03615105152130127, - 0.004720211029052734, - 0.031957387924194336, - 0.02604997158050537, - 0.006073713302612305, - 0.0006405115127563477, - 0.01528024673461914, - 0.04311966896057129, - 0.020419955253601074, - 0.07019567489624023, - 0.010919690132141113, - 0.009278178215026855, - 0.003476738929748535, - 0.01960909366607666, - 0.017099857330322266, - 0.03798079490661621, - 0.001195073127746582, - 0.010678410530090332, - 0.04429638385772705, - 0.027147531509399414, - 0.004965066909790039, - 0.009420394897460938, - 0.0015136003494262695, - 0.0608135461807251, - 0.03909504413604736, - 0.0166776180267334, - 0.005533814430236816, - 0.04855704307556152, - 0.06729960441589355, - 0.054369330406188965, - 0.004663944244384766, - 0.003133416175842285, - 0.04805409908294678, - 0.0380704402923584, - 0.008311629295349121, - 0.014734387397766113, - 0.0388948917388916, - 0.040731072425842285, - 0.056574344635009766, - 0.009837150573730469, - 0.015991568565368652, - 0.027089715003967285, - 0.012321949005126953, - 0.02820456027984619, - 0.03725993633270264, - 0.016095638275146484, - 0.0074977874755859375, - 0.03188729286193848, - 0.016450881958007812, - 0.04788470268249512, - 0.04970371723175049, - 0.024167895317077637, - 0.01642143726348877, - 0.0154341459274292, - 0.06349658966064453, - 0.02913081645965576, - 0.008313775062561035, - 0.01123809814453125, - 0.028992056846618652, - 0.06718301773071289, - 0.005455613136291504, - 0.0092393159866333, - 0.032652854919433594, - 0.03668010234832764, - 0.009132027626037598, - 0.040009498596191406, - 0.02111351490020752, - 0.02433907985687256, - 0.00899040699005127, - 0.04335916042327881, - 0.047249674797058105, - 0.02212357521057129, - 0.009896397590637207, - 0.0031243562698364258, - 0.046025633811950684, - 0.03210186958312988, - 0.01938629150390625, - 0.033301472663879395, - 0.0036672353744506836, - 0.0242079496383667, - 0.05795741081237793, - 0.044821858406066895, - 0.03170478343963623, - 0.033681392669677734, - 0.007592320442199707, - 0.02044200897216797, - 0.01642739772796631 - ], - "avg_deviation": 0.02465815842151642, - "failed": false - }, - { - "molecule_name": "carbon-nitrogen (triple)", - "deviation_trajectory": [ - 0.0, - 0.02030789852142334, - 0.024767160415649414, - 0.007138848304748535, - 0.005210518836975098, - 0.025977492332458496, - 0.02229475975036621, - 0.009724855422973633, - 0.03308892250061035, - 0.004475593566894531, - 0.022267937660217285, - 0.0051419734954833984, - 0.0011637210845947266, - 0.0067397356033325195, - 0.00024259090423583984, - 0.014470338821411133, - 0.021637320518493652, - 0.014113664627075195, - 0.007512450218200684, - 0.004524827003479004, - 0.015309691429138184, - 0.012189030647277832, - 0.0015658140182495117, - 0.011203408241271973, - 0.004052877426147461, - 0.03454267978668213, - 3.8743019104003906e-05, - 0.01235949993133545, - 0.030585646629333496, - 0.0053108930587768555, - 0.0007272958755493164, - 0.006120085716247559, - 0.0022287368774414062, - 0.0025262832641601562, - 0.016913533210754395, - 0.010277986526489258, - 0.004207253456115723, - 0.0036094188690185547, - 0.009685397148132324, - 0.0027753114700317383, - 0.008691906929016113, - 0.007102608680725098, - 0.0240708589553833, - 0.011095166206359863, - 0.01305091381072998, - 0.0038203001022338867, - 0.004367947578430176, - 0.0002447366714477539, - 0.009460210800170898, - 0.005095720291137695, - 0.00439143180847168, - 0.030026674270629883, - 0.006638050079345703, - 0.01218116283416748, - 0.0008970499038696289, - 0.007538199424743652, - 0.0038460493087768555, - 0.007589101791381836, - 0.013780832290649414, - 0.0233919620513916, - 0.011417746543884277, - 0.003260016441345215, - 0.0007576942443847656, - 0.023020148277282715, - 0.0008642673492431641, - 0.012985944747924805, - 0.030735015869140625, - 0.0031795501708984375, - 0.007059454917907715, - 0.012596368789672852, - 0.0190964937210083, - 0.018018126487731934, - 0.009902238845825195, - 0.017253398895263672, - 0.003239750862121582, - 0.0025949478149414062, - 0.0028655529022216797, - 0.000569462776184082, - 0.012900710105895996, - 0.0045812129974365234, - 0.011040806770324707, - 0.017232775688171387, - 0.011088013648986816, - 0.0031194686889648438, - 0.0129777193069458, - 0.02159273624420166, - 0.025876879692077637, - 0.011591911315917969, - 0.0018078088760375977, - 0.00899803638458252, - 0.007830142974853516, - 0.003668069839477539, - 0.0075026750564575195, - 0.003020167350769043, - 0.027121782302856445, - 0.014207124710083008, - 0.010985851287841797, - 0.005005359649658203, - 0.01744818687438965, - 0.024981975555419922, - 0.0162198543548584, - 0.00801706314086914, - 0.03934609889984131, - 0.0008444786071777344, - 0.004430055618286133, - 0.009583592414855957, - 0.021152138710021973, - 0.02039468288421631, - 0.030814051628112793, - 0.006628274917602539, - 0.008360505104064941, - 0.010808110237121582, - 0.005930304527282715, - 0.005324006080627441, - 0.023289799690246582, - 0.017626523971557617, - 0.012453913688659668, - 0.0010454654693603516, - 0.007772684097290039, - 0.008006811141967773, - 0.001137852668762207, - 0.013824224472045898, - 0.018043875694274902, - 0.010772466659545898, - 0.023587822914123535, - 0.011281371116638184, - 0.007626533508300781, - 0.009039521217346191, - 0.005708098411560059, - 0.016292214393615723, - 0.009137988090515137, - 0.00769650936126709, - 0.006781339645385742, - 0.022483468055725098, - 0.021533489227294922, - 0.0011075735092163086, - 0.00012218952178955078, - 0.007156252861022949, - 0.0007364749908447266, - 0.005858659744262695, - 0.0023322105407714844, - 0.010762333869934082, - 0.013576269149780273, - 0.007026076316833496, - 0.010893464088439941, - 0.015101194381713867, - 0.023234248161315918, - 0.02566993236541748, - 0.01053154468536377, - 0.03477144241333008, - 0.018929481506347656, - 0.001792311668395996, - 0.014451980590820312, - 0.018203139305114746, - 0.005983114242553711, - 0.010383129119873047, - 0.019025206565856934, - 0.006386280059814453, - 0.029724478721618652, - 0.021817445755004883, - 0.0009828805923461914, - 0.0068024396896362305, - 0.00033354759216308594, - 0.0031369924545288086, - 0.013939499855041504, - 0.0007630586624145508, - 0.004142045974731445, - 0.01799142360687256, - 0.011014342308044434, - 0.0027610063552856445, - 0.019149065017700195, - 0.01054084300994873, - 0.028303980827331543, - 0.004065871238708496, - 0.00029015541076660156, - 0.02450394630432129, - 0.00039255619049072266, - 0.004703164100646973, - 0.003328680992126465, - 0.02363419532775879, - 0.016637563705444336, - 0.012638568878173828, - 0.006868839263916016, - 0.0013757944107055664, - 0.009632706642150879, - 0.02211606502532959, - 0.00317537784576416, - 0.0015066862106323242, - 0.021762609481811523, - 0.018619894981384277, - 0.019129395484924316, - 0.004610419273376465, - 0.01811397075653076, - 0.00011086463928222656, - 0.02416706085205078, - 0.004447340965270996, - 0.006495475769042969, - 0.0007416009902954102, - 0.01695990562438965, - 0.021343708038330078, - 0.038637638092041016, - 0.026509881019592285, - 0.022339701652526855, - 0.030347824096679688, - 0.017354369163513184, - 0.031941771507263184, - 0.007654070854187012, - 0.02264118194580078, - 0.016005992889404297, - 0.0020791292190551758, - 0.0006556510925292969, - 0.028498053550720215, - 0.00039565563201904297, - 0.01705324649810791, - 0.022084712982177734, - 0.007705807685852051, - 0.012947559356689453, - 0.010493040084838867, - 0.0006275177001953125, - 0.002652287483215332, - 0.006546735763549805, - 0.015766382217407227, - 0.0017611980438232422, - 0.004063606262207031, - 0.0006107091903686523, - 0.007561922073364258, - 0.036005377769470215, - 0.030495524406433105, - 0.005963444709777832, - 0.022655487060546875, - 0.009244799613952637, - 0.005900144577026367, - 0.000878453254699707, - 0.00384676456451416, - 0.03524494171142578, - 0.009802699089050293, - 0.0002747774124145508, - 0.012511849403381348, - 0.018646597862243652, - 0.017928719520568848, - 0.01338183879852295, - 0.007409095764160156, - 0.020965576171875, - 0.0002650022506713867, - 0.0039784908294677734, - 0.010740160942077637, - 0.01827263832092285, - 0.004078507423400879, - 0.017367959022521973, - 0.008176684379577637, - 0.001497030258178711, - 0.011087179183959961, - 0.0020301342010498047, - 0.004927873611450195, - 0.009425878524780273, - 0.017454147338867188, - 0.004169940948486328, - 0.010800004005432129, - 0.013927340507507324, - 0.013259172439575195, - 0.011024713516235352, - 0.00474858283996582, - 0.010355472564697266, - 0.01902627944946289, - 0.005982398986816406, - 0.0022510290145874023, - 0.003094315528869629, - 0.003687262535095215, - 0.01112067699432373, - 0.006049394607543945, - 0.009278416633605957, - 0.010031342506408691, - 0.007752537727355957, - 0.012369871139526367, - 0.01280522346496582, - 0.016759037971496582, - 0.007303476333618164, - 0.0167616605758667, - 0.017377734184265137, - 0.002152562141418457, - 0.015783071517944336, - 0.004627108573913574, - 0.011566162109375, - 0.009204626083374023, - 0.009091019630432129, - 0.003912687301635742, - 0.009550094604492188, - 0.012633204460144043, - 0.003657698631286621, - 0.0012469291687011719, - 0.019985556602478027, - 0.026105403900146484, - 0.0036333799362182617, - 0.013481616973876953, - 0.007144808769226074, - 0.012854337692260742, - 0.008735895156860352, - 0.013787388801574707, - 0.027532458305358887, - 0.0010113716125488281, - 0.015391230583190918, - 0.0006080865859985352, - 0.0007731914520263672, - 0.026442289352416992, - 0.011623144149780273, - 0.013632059097290039, - 0.01685357093811035, - 0.014421939849853516, - 0.012641549110412598, - 0.015723347663879395, - 0.012181997299194336, - 0.0011042356491088867, - 0.022784829139709473, - 0.012004494667053223, - 0.001428842544555664, - 0.01650702953338623, - 0.0039070844650268555, - 0.008332014083862305, - 0.04245495796203613, - 0.003162384033203125, - 0.012047529220581055, - 0.0019615888595581055, - 0.022288799285888672, - 0.023711800575256348, - 0.011206626892089844, - 0.006889462471008301, - 0.008256912231445312, - 0.015817761421203613, - 0.0062645673751831055, - 0.030329108238220215, - 0.027246832847595215, - 0.022599220275878906, - 0.04784202575683594, - 0.017279624938964844, - 0.0008594989776611328, - 0.01924300193786621, - 0.010507941246032715, - 0.028190135955810547, - 0.00345611572265625, - 0.018231868743896484, - 0.012151122093200684, - 0.01508021354675293, - 0.001329183578491211, - 0.003953456878662109, - 0.019000768661499023, - 0.006023883819580078, - 0.006779193878173828, - 0.022225499153137207, - 0.005570769309997559, - 0.012259602546691895, - 0.00457453727722168, - 0.049896955490112305, - 0.005679607391357422, - 0.009665250778198242, - 0.021051645278930664, - 0.01276254653930664, - 0.000803828239440918, - 0.0026450157165527344, - 0.017436981201171875, - 0.003033161163330078, - 0.011095523834228516, - 0.01425182819366455, - 0.027621984481811523, - 0.005701422691345215, - 0.008783102035522461, - 0.013159513473510742, - 0.0014220476150512695, - 0.004531741142272949, - 0.0024826526641845703, - 0.005844831466674805, - 0.01880967617034912, - 0.02684319019317627, - 0.0006238222122192383, - 0.01183938980102539, - 0.015088200569152832, - 0.0033115148544311523, - 0.02018749713897705, - 0.00604701042175293, - 0.011561155319213867, - 0.012585639953613281, - 0.020828604698181152, - 0.01212000846862793, - 0.012329816818237305, - 0.02483975887298584, - 0.010720372200012207, - 0.010864853858947754, - 0.004923105239868164, - 0.027109980583190918, - 0.0061196088790893555, - 0.009584188461303711, - 0.005371689796447754, - 0.03287529945373535, - 0.005609750747680664, - 0.009976625442504883, - 0.010991334915161133, - 0.01226186752319336, - 0.014027118682861328, - 0.004981040954589844, - 0.031263113021850586, - 0.010725736618041992, - 0.016030192375183105, - 0.014605879783630371, - 0.013094067573547363, - 0.01668679714202881, - 0.01642787456512451, - 0.0019692182540893555, - 0.008703351020812988, - 0.010028600692749023, - 0.018886923789978027, - 0.0025777816772460938, - 0.021752238273620605, - 0.015190482139587402, - 0.0106123685836792, - 0.010906457901000977, - 0.001942753791809082, - 0.007400155067443848, - 0.006888031959533691, - 0.027271509170532227, - 0.021315336227416992, - 0.026368141174316406, - 0.021207571029663086, - 0.017476916313171387, - 0.011912107467651367, - 0.009253621101379395, - 0.016263365745544434, - 0.02808988094329834, - 0.017985820770263672, - 0.013325214385986328, - 0.021674752235412598, - 0.015759825706481934, - 0.009324312210083008, - 0.006945371627807617, - 0.018000006675720215, - 0.026942729949951172, - 0.02581942081451416, - 0.010132193565368652, - 0.007263779640197754, - 0.01976752281188965, - 0.008761882781982422, - 0.006444334983825684, - 0.034407615661621094, - 0.01808011531829834, - 0.0047075748443603516, - 0.001416325569152832, - 0.015599370002746582, - 0.014942765235900879, - 0.015027523040771484, - 0.0002695322036743164, - 0.00753176212310791, - 0.002698183059692383, - 0.0087052583694458, - 0.015837430953979492, - 0.009380221366882324, - 0.028998374938964844, - 0.03091883659362793, - 0.013306617736816406, - 0.021382927894592285, - 0.020744800567626953, - 0.023450732231140137, - 0.00039637088775634766, - 0.012646675109863281, - 0.004503488540649414, - 0.010119795799255371, - 0.020076274871826172, - 0.012148022651672363, - 0.013818025588989258, - 0.012900114059448242, - 0.013608694076538086, - 0.016670703887939453, - 0.02296125888824463, - 0.011010169982910156, - 0.010092616081237793, - 0.011342048645019531, - 0.003274679183959961, - 0.009671330451965332, - 0.006065011024475098, - 0.001041412353515625, - 0.0013314485549926758, - 0.0029660463333129883, - 0.02078533172607422, - 0.017549753189086914, - 0.00356900691986084, - 0.010770201683044434, - 0.008840084075927734, - 0.0002225637435913086, - 0.013349294662475586, - 0.00692141056060791, - 0.016996026039123535, - 0.0007623434066772461, - 0.005150914192199707, - 0.021447181701660156, - 0.014795064926147461, - 0.02818584442138672, - 0.010851263999938965, - 0.007920384407043457, - 0.011273026466369629, - 0.014542222023010254, - 0.0020859241485595703, - 0.01864302158355713, - 0.028833985328674316, - 0.03712165355682373, - 0.009383440017700195, - 0.0016963481903076172, - 0.04069399833679199, - 0.025057673454284668, - 0.0052062273025512695, - 0.00879049301147461, - 0.01173388957977295, - 0.03374052047729492, - 0.017831087112426758, - 0.002041459083557129, - 0.006170511245727539, - 0.01507866382598877, - 0.0016444921493530273, - 0.014860868453979492, - 0.0004159212112426758, - 0.005010843276977539, - 0.004588127136230469, - 0.0031011104583740234, - 0.010163426399230957, - 0.001468658447265625, - 0.00777280330657959, - 0.018306970596313477, - 0.011084437370300293, - 0.0041370391845703125, - 0.009789824485778809, - 0.005576610565185547, - 0.007933735847473145, - 0.002660512924194336, - 0.010488629341125488, - 0.018666982650756836, - 0.022882699966430664, - 0.012562751770019531, - 0.014027595520019531, - 0.011593103408813477, - 0.013591885566711426, - 0.0021938085556030273, - 0.009172677993774414, - 0.015994787216186523, - 0.02710747718811035, - 0.008726358413696289, - 0.005504250526428223, - 0.0019745826721191406, - 0.0005952119827270508, - 0.0022971630096435547, - 0.0012148618698120117, - 0.011447310447692871, - 0.004736423492431641, - 0.011952519416809082, - 0.015700101852416992, - 0.005979061126708984, - 0.0078657865524292, - 0.012905120849609375, - 0.01114201545715332, - 0.0030291080474853516, - 0.03069007396697998, - 0.00031304359436035156, - 0.0033146142959594727, - 0.01616823673248291, - 0.002727508544921875, - 0.0007299184799194336, - 0.002539396286010742, - 0.00668179988861084, - 0.00252532958984375, - 0.010986089706420898, - 0.005034804344177246, - 0.008998870849609375, - 0.021733403205871582, - 0.012647628784179688, - 0.0032684803009033203, - 0.004966139793395996, - 0.013185977935791016, - 0.012562751770019531, - 0.010150313377380371, - 0.01712346076965332, - 0.0013229846954345703, - 0.004550337791442871, - 0.008145689964294434, - 0.011929750442504883, - 0.03270828723907471, - 0.007167816162109375, - 0.005952358245849609, - 0.011620283126831055, - 0.02178335189819336, - 0.0043599605560302734, - 0.017024517059326172, - 0.012308120727539062, - 0.005998849868774414, - 0.004764914512634277, - 0.01028430461883545, - 0.03999602794647217, - 0.021869301795959473, - 0.009601116180419922, - 0.003325343132019043, - 0.0021886825561523438, - 0.0003885030746459961, - 0.008617162704467773, - 0.007426261901855469, - 0.009501099586486816, - 0.005237460136413574, - 0.01533210277557373, - 0.003544926643371582, - 0.01738572120666504, - 0.0007919073104858398, - 0.0032656192779541016, - 0.004677772521972656, - 0.0021363496780395508, - 0.009391307830810547, - 0.009096503257751465, - 0.03804910182952881, - 0.0005370378494262695, - 0.012609481811523438, - 0.006291985511779785, - 0.018572449684143066, - 0.015174269676208496, - 0.016598105430603027, - 0.023207664489746094, - 0.0165407657623291, - 0.015423178672790527, - 0.00400543212890625, - 0.008521676063537598, - 0.013984322547912598, - 0.0010143518447875977, - 0.012061476707458496, - 0.011015653610229492, - 0.006002306938171387, - 0.011777520179748535, - 0.009564876556396484, - 0.012314796447753906, - 0.020777583122253418, - 0.0008974075317382812, - 0.006963133811950684, - 0.027543187141418457, - 0.018619894981384277, - 0.025614023208618164, - 0.009929537773132324, - 0.033006906509399414, - 0.01825428009033203, - 0.01039111614227295, - 0.018834352493286133, - 0.0033659934997558594, - 0.0035932064056396484, - 0.007586836814880371, - 0.021279335021972656, - 0.023201584815979004, - 0.0032203197479248047, - 0.016425251960754395, - 0.005114197731018066, - 0.011214733123779297, - 0.013949990272521973, - 0.00040435791015625, - 0.038871169090270996, - 0.005900382995605469, - 0.00395512580871582, - 0.003880739212036133, - 0.014238238334655762, - 0.013221383094787598, - 0.004081249237060547, - 0.0007054805755615234, - 0.006969809532165527, - 0.011401176452636719, - 0.02666473388671875, - 0.01893019676208496, - 0.018044114112854004, - 0.004680991172790527, - 0.008847713470458984, - 0.012648463249206543, - 0.0094529390335083, - 0.00019049644470214844, - 0.005279660224914551, - 0.008027076721191406, - 0.003697514533996582, - 0.001910567283630371, - 0.0030364990234375, - 0.008520841598510742, - 0.004794716835021973, - 0.001220107078552246, - 0.015323877334594727, - 0.0010666847229003906, - 0.008986949920654297, - 0.03352808952331543, - 0.012054920196533203, - 0.00847935676574707, - 0.03203606605529785, - 0.010587096214294434, - 0.011124730110168457, - 0.03095555305480957, - 0.01000964641571045, - 0.0058203935623168945, - 0.0026009082794189453, - 0.011711478233337402, - 0.008722424507141113, - 0.017338991165161133, - 0.031090736389160156, - 0.014058589935302734, - 0.0071135759353637695, - 0.036002278327941895, - 0.00014722347259521484, - 0.006275057792663574, - 0.022002100944519043, - 0.009688496589660645, - 0.03558337688446045, - 0.03286433219909668, - 0.010843396186828613, - 0.005682826042175293, - 0.004832863807678223, - 0.016718149185180664, - 0.009714126586914062, - 0.011709094047546387, - 0.022584080696105957, - 0.008327722549438477, - 0.006889700889587402, - 0.019516825675964355, - 0.01649916172027588, - 0.023380756378173828, - 0.03658592700958252, - 0.024932503700256348, - 0.04331016540527344, - 0.006973385810852051, - 0.0028840303421020508, - 0.0062329769134521484, - 0.0032002925872802734, - 0.010568857192993164, - 0.035852909088134766, - 0.0034497976303100586, - 0.009113192558288574, - 0.0027605295181274414, - 0.003457307815551758, - 0.004303336143493652, - 0.01478421688079834, - 0.012253880500793457, - 0.00853574275970459, - 0.0006288290023803711, - 0.011138677597045898, - 0.02206599712371826, - 0.018006086349487305, - 0.0017936229705810547, - 0.007250666618347168, - 0.01637578010559082, - 0.01340937614440918, - 0.02471756935119629, - 0.0009721517562866211, - 0.00024271011352539062, - 0.012450456619262695, - 0.021705031394958496, - 0.018857479095458984, - 0.013824701309204102, - 0.013675332069396973, - 0.01839590072631836, - 0.00011396408081054688, - 0.019504904747009277, - 0.0006805658340454102, - 0.001924753189086914, - 0.013148188591003418, - 0.011479973793029785, - 0.011070489883422852, - 0.0017780065536499023, - 0.007294297218322754, - 0.01829063892364502, - 0.0012319087982177734, - 0.03176581859588623, - 0.0012378692626953125, - 0.012929797172546387, - 0.01318979263305664, - 0.010703444480895996, - 0.011141300201416016, - 0.0189666748046875, - 0.00997459888458252, - 0.0002579689025878906, - 0.013678550720214844, - 0.009644746780395508, - 0.00447237491607666, - 0.006079554557800293, - 0.011952400207519531, - 0.030277013778686523, - 0.014998078346252441, - 0.008756399154663086, - 0.015261173248291016, - 0.008809685707092285, - 0.008962035179138184, - 0.002473115921020508, - 0.018817663192749023, - 0.026969432830810547, - 0.013968229293823242, - 0.010343790054321289, - 0.015703916549682617, - 0.01137840747833252, - 0.006638050079345703, - 0.013894200325012207, - 0.01930713653564453, - 0.0012890100479125977, - 0.02489471435546875, - 0.016312718391418457, - 0.007280588150024414, - 0.007169842720031738, - 0.004843592643737793, - 0.016867399215698242, - 0.01702868938446045, - 0.016759514808654785, - 0.01838064193725586, - 0.0202481746673584, - 0.03430604934692383, - 0.001561284065246582, - 0.0017408132553100586, - 0.0003833770751953125, - 0.011587262153625488, - 0.014364004135131836, - 0.008791208267211914, - 0.006263852119445801, - 0.00023806095123291016, - 0.016196012496948242, - 0.010622859001159668, - 0.0030633211135864258, - 0.0016688108444213867, - 0.007703065872192383, - 0.010605096817016602, - 0.006696343421936035, - 0.005703926086425781, - 0.004889011383056641, - 0.027733445167541504, - 0.013610601425170898, - 0.005899667739868164, - 0.008375883102416992, - 0.003959774971008301, - 0.022433161735534668, - 0.0001798868179321289, - 0.026694655418395996, - 0.007188200950622559, - 0.020730257034301758, - 0.02222001552581787, - 0.010468721389770508, - 0.019652247428894043, - 0.0017628669738769531, - 0.03417789936065674, - 0.004805326461791992, - 0.027750134468078613, - 0.016673684120178223, - 0.010129094123840332, - 0.00321805477142334, - 0.005212068557739258, - 0.004226088523864746, - 0.03296303749084473, - 0.00591123104095459, - 0.0037423372268676758, - 0.022685885429382324, - 0.010692358016967773, - 0.01498425006866455, - 0.0012723207473754883, - 0.0045623779296875, - 0.027104496955871582, - 0.03360903263092041, - 0.017520904541015625, - 0.012253999710083008, - 0.020403027534484863, - 0.02072310447692871, - 0.017905592918395996, - 0.002406477928161621, - 0.018794536590576172, - 0.0015583038330078125, - 0.0062830448150634766, - 0.01561439037322998, - 0.027713418006896973, - 0.004155993461608887, - 0.02134227752685547, - 0.01815652847290039, - 0.00044083595275878906, - 0.016832709312438965, - 0.00990140438079834, - 0.01783430576324463, - 0.009804606437683105, - 0.003681659698486328, - 0.011144876480102539, - 0.0027486085891723633, - 0.007640719413757324, - 0.009794831275939941, - 0.02277064323425293, - 0.0031805038452148438, - 0.0062721967697143555, - 0.005038142204284668, - 0.02606809139251709, - 0.009752750396728516, - 0.008458614349365234, - 0.004759550094604492, - 0.020725250244140625, - 0.014005661010742188, - 0.004814863204956055, - 0.006215691566467285, - 0.007563591003417969, - 0.0013860464096069336, - 0.011359572410583496, - 0.013365387916564941, - 0.02374446392059326, - 0.007715463638305664, - 0.005388379096984863, - 0.03624904155731201, - 0.0027968883514404297, - 0.022164344787597656, - 0.005103945732116699, - 0.00019860267639160156, - 0.006109952926635742, - 0.025141477584838867, - 0.012102246284484863, - 0.019594788551330566, - 0.004401445388793945, - 0.01128077507019043, - 0.005894899368286133, - 0.016632556915283203, - 0.008677840232849121, - 0.013940691947937012, - 0.03789663314819336, - 0.002442598342895508, - 0.005193591117858887, - 0.01297450065612793, - 0.0126190185546875, - 0.02108895778656006, - 0.00351715087890625, - 0.013064384460449219, - 0.013171195983886719, - 0.0011441707611083984, - 0.011338591575622559, - 0.002875089645385742, - 0.00523984432220459, - 0.00876617431640625, - 0.015454769134521484, - 0.0067288875579833984, - 0.00789022445678711, - 0.017406582832336426, - 0.015030145645141602, - 0.006038188934326172, - 0.017340421676635742, - 0.005081534385681152, - 0.02163076400756836, - 0.006566286087036133, - 0.00556635856628418, - 0.024816036224365234, - 0.001418471336364746, - 0.0008312463760375977, - 0.017212867736816406, - 0.034455180168151855, - 0.003946661949157715, - 0.02036750316619873, - 0.016706466674804688, - 0.0015236139297485352, - 0.009674906730651855, - 0.019225001335144043, - 0.003040790557861328, - 0.018684983253479004, - 0.015539407730102539, - 0.016101956367492676, - 0.02271902561187744, - 0.023706436157226562, - 0.01604771614074707, - 0.02436661720275879, - 0.006646275520324707, - 0.0021011829376220703, - 0.0011037588119506836, - 0.01187741756439209, - 0.02125728130340576, - 0.02313089370727539, - 0.0036410093307495117, - 0.018233299255371094, - 0.00867772102355957, - 0.0137481689453125, - 0.011722683906555176, - 0.015068292617797852, - 0.030504226684570312, - 0.005170702934265137, - 0.0027076005935668945, - 0.0006340742111206055, - 0.005404949188232422, - 0.019579768180847168, - 0.02852165699005127, - 0.00935518741607666, - 0.023036718368530273, - 0.023044586181640625, - 0.00494074821472168, - 0.0033065080642700195, - 0.005083560943603516, - 0.00583338737487793, - 0.006273508071899414, - 0.031149864196777344, - 0.034162044525146484, - 0.011335134506225586, - 0.005806088447570801, - 0.021124958992004395, - 0.02290499210357666, - 0.008057355880737305, - 0.014072418212890625, - 0.014308571815490723, - 0.0045697689056396484, - 0.011720061302185059, - 0.014594316482543945, - 0.017847061157226562, - 0.03833425045013428, - 0.008692741394042969, - 0.01719081401824951, - 0.010590076446533203, - 0.001188516616821289, - 0.008675456047058105, - 0.0005899667739868164 - ], - "avg_deviation": 0.01205546222627163, - "failed": false - }, - { - "molecule_name": "carbon-fluorine (single)", - "deviation_trajectory": [ - 1.1920928955078125e-07, - 0.017581582069396973, - 0.017222046852111816, - 0.02720010280609131, - 0.002185344696044922, - 0.005395650863647461, - 0.06848740577697754, - 0.020999908447265625, - 0.005522727966308594, - 0.023473024368286133, - 0.02954411506652832, - 0.025418758392333984, - 0.009528279304504395, - 0.0046808719635009766, - 0.02914571762084961, - 0.0011649131774902344, - 0.0052890777587890625, - 0.020253419876098633, - 0.05020439624786377, - 0.014048576354980469, - 0.0005599260330200195, - 0.017291545867919922, - 0.006513714790344238, - 0.011102557182312012, - 0.029065608978271484, - 0.01896202564239502, - 0.006468057632446289, - 0.020634174346923828, - 0.0433887243270874, - 0.01483464241027832, - 0.009678363800048828, - 0.07224738597869873, - 0.006421566009521484, - 0.003769993782043457, - 0.02351844310760498, - 0.02467954158782959, - 0.026198148727416992, - 0.014231681823730469, - 0.004102945327758789, - 0.006029725074768066, - 0.022765398025512695, - 0.005814075469970703, - 0.012682318687438965, - 0.008342504501342773, - 0.008112788200378418, - 0.024732112884521484, - 0.032202839851379395, - 0.03205990791320801, - 0.008542895317077637, - 0.024464726448059082, - 0.04856574535369873, - 0.046627044677734375, - 0.002513408660888672, - 0.02718031406402588, - 0.02321922779083252, - 0.03233218193054199, - 0.008535623550415039, - 0.026819705963134766, - 0.017819643020629883, - 0.048189759254455566, - 0.007315158843994141, - 0.027701735496520996, - 0.032242536544799805, - 0.036850690841674805, - 0.008221030235290527, - 0.02866661548614502, - 0.007069945335388184, - 0.00404512882232666, - 0.0077893733978271484, - 0.02599012851715088, - 0.015041470527648926, - 0.016270160675048828, - 0.011870741844177246, - 0.00835728645324707, - 0.008717536926269531, - 0.044804930686950684, - 0.018599987030029297, - 0.03180348873138428, - 0.06924009323120117, - 0.0012454986572265625, - 0.0017491579055786133, - 0.0035642385482788086, - 0.031855106353759766, - 0.03762233257293701, - 0.03340554237365723, - 0.043630361557006836, - 0.011081814765930176, - 0.01937127113342285, - 0.0038520097732543945, - 0.004836559295654297, - 0.030625343322753906, - 0.026192069053649902, - 0.023095250129699707, - 0.0028417110443115234, - 0.014334917068481445, - 0.030354022979736328, - 0.03424525260925293, - 0.0180891752243042, - 0.004163503646850586, - 0.0012352466583251953, - 0.012925386428833008, - 0.04968106746673584, - 0.008959650993347168, - 0.06255018711090088, - 0.07389426231384277, - 0.0029715299606323242, - 0.0343165397644043, - 0.016570329666137695, - 0.009551048278808594, - 0.029196858406066895, - 0.0018529891967773438, - 0.02314579486846924, - 0.0011761188507080078, - 0.003765702247619629, - 0.012373924255371094, - 0.03381752967834473, - 0.021869182586669922, - 0.01813817024230957, - 0.019489169120788574, - 0.033769965171813965, - 0.035011887550354004, - 0.022861599922180176, - 0.027863264083862305, - 0.00839686393737793, - 0.0009125471115112305, - 0.010269641876220703, - 0.052646636962890625, - 0.052205562591552734, - 0.0030083656311035156, - 0.006868720054626465, - 0.016306281089782715, - 0.008996009826660156, - 0.019556283950805664, - 0.01072835922241211, - 0.002759218215942383, - 0.05395817756652832, - 0.012526512145996094, - 0.007536411285400391, - 0.04491579532623291, - 0.009531617164611816, - 0.03638899326324463, - 0.0029044151306152344, - 0.018748164176940918, - 0.027906060218811035, - 0.017410874366760254, - 0.012653589248657227, - 0.005272865295410156, - 0.012364864349365234, - 0.041950106620788574, - 0.033360838890075684, - 0.0028815269470214844, - 0.03237128257751465, - 0.048207998275756836, - 0.023954391479492188, - 0.0348585844039917, - 0.011976480484008789, - 0.044037818908691406, - 0.01515960693359375, - 0.048650145530700684, - 0.006445527076721191, - 0.036418914794921875, - 0.004660367965698242, - 0.005987048149108887, - 0.029807448387145996, - 0.01835811138153076, - 0.0043114423751831055, - 0.014634490013122559, - 0.02388143539428711, - 0.011890053749084473, - 0.03370630741119385, - 0.053818583488464355, - 0.04557168483734131, - 0.005346775054931641, - 0.010548591613769531, - 0.012070655822753906, - 0.037552833557128906, - 0.013532161712646484, - 0.02041149139404297, - 0.008352160453796387, - 0.027119874954223633, - 0.0004974603652954102, - 0.02380979061126709, - 0.006802201271057129, - 0.0006237030029296875, - 0.04328715801239014, - 0.011914372444152832, - 0.017237544059753418, - 0.08128821849822998, - 0.004047274589538574, - 0.03523528575897217, - 0.004279494285583496, - 0.035250306129455566, - 0.01603412628173828, - 0.026703596115112305, - 0.051459670066833496, - 0.006508469581604004, - 0.009561300277709961, - 0.035182833671569824, - 0.03285205364227295, - 0.04049181938171387, - 0.009472131729125977, - 0.039644718170166016, - 0.05442512035369873, - 0.0424727201461792, - 0.05687069892883301, - 0.022667407989501953, - 0.015961885452270508, - 0.0028589963912963867, - 0.04874897003173828, - 0.0014461278915405273, - 0.01825690269470215, - 0.002198457717895508, - 0.016606569290161133, - 0.013894796371459961, - 0.027566194534301758, - 0.0009981393814086914, - 0.05197465419769287, - 0.028229117393493652, - 0.00898885726928711, - 0.005739569664001465, - 0.0019479990005493164, - 0.010087728500366211, - 0.011325597763061523, - 0.06771886348724365, - 0.040145039558410645, - 0.0010516643524169922, - 0.04866921901702881, - 0.0026967525482177734, - 0.013954758644104004, - 0.013872265815734863, - 0.012518525123596191, - 0.02661275863647461, - 0.04309427738189697, - 0.045813918113708496, - 0.03622245788574219, - 0.019782185554504395, - 0.03434634208679199, - 0.0017323493957519531, - 0.0025750398635864258, - 0.005420565605163574, - 0.032578349113464355, - 0.01223146915435791, - 0.021541953086853027, - 0.028510332107543945, - 0.0399167537689209, - 0.010845422744750977, - 0.011485099792480469, - 0.01423490047454834, - 0.032712578773498535, - 0.010977387428283691, - 0.02248990535736084, - 0.034036993980407715, - 0.0020096302032470703, - 0.006290912628173828, - 0.00023233890533447266, - 0.014621138572692871, - 0.015723705291748047, - 0.017586469650268555, - 0.011666417121887207, - 0.018790841102600098, - 0.004321575164794922, - 0.023825645446777344, - 0.04886651039123535, - 0.029832124710083008, - 0.025658369064331055, - 0.011060833930969238, - 0.041551947593688965, - 0.004024147987365723, - 0.031568288803100586, - 0.04934883117675781, - 0.03630053997039795, - 0.015920281410217285, - 0.004125237464904785, - 0.03776955604553223, - 0.003604412078857422, - 0.002957582473754883, - 0.024732589721679688, - 0.0014711618423461914, - 0.031828880310058594, - 0.009642481803894043, - 0.059189796447753906, - 0.02804553508758545, - 0.00943136215209961, - 0.0072672367095947266, - 0.06475818157196045, - 0.01420295238494873, - 0.005517482757568359, - 0.03712642192840576, - 0.02876722812652588, - 0.011368036270141602, - 0.030348896980285645, - 0.032402992248535156, - 0.011272311210632324, - 0.021211862564086914, - 0.05360257625579834, - 0.015009045600891113, - 0.02288818359375, - 0.030624032020568848, - 0.0009332895278930664, - 0.03915417194366455, - 0.018253445625305176, - 0.010615825653076172, - 0.020084023475646973, - 0.009895563125610352, - 0.012436985969543457, - 0.008668661117553711, - 0.03381228446960449, - 0.01716136932373047, - 0.0036928653717041016, - 0.016794562339782715, - 0.05731534957885742, - 0.018138647079467773, - 0.00680088996887207, - 0.016560077667236328, - 0.047241926193237305, - 0.020592331886291504, - 0.04052627086639404, - 0.00970160961151123, - 0.033025383949279785, - 0.04358267784118652, - 0.02761828899383545, - 0.004911184310913086, - 0.026798605918884277, - 0.003251791000366211, - 0.019150972366333008, - 0.039578795433044434, - 0.01315462589263916, - 0.009590506553649902, - 0.022821903228759766, - 0.028096675872802734, - 0.02040421962738037, - 0.008113384246826172, - 0.01646411418914795, - 0.002636551856994629, - 0.013301610946655273, - 0.014618396759033203, - 0.01172184944152832, - 0.05047023296356201, - 0.017383337020874023, - 0.0036519765853881836, - 0.06441104412078857, - 0.013521194458007812, - 0.01884639263153076, - 0.043100833892822266, - 0.0445328950881958, - 0.003419160842895508, - 0.01581871509552002, - 0.022273659706115723, - 0.010697245597839355, - 0.01014399528503418, - 0.020771265029907227, - 0.03426969051361084, - 0.012906312942504883, - 0.009272217750549316, - 0.028152823448181152, - 0.021918416023254395, - 0.010802865028381348, - 0.0175551176071167, - 0.0015381574630737305, - 0.019945502281188965, - 0.016508936882019043, - 0.06766808032989502, - 0.0027174949645996094, - 0.025127530097961426, - 0.005403399467468262, - 0.012851953506469727, - 0.04152512550354004, - 0.005712032318115234, - 0.024287104606628418, - 0.009749174118041992, - 0.026937484741210938, - 0.03154265880584717, - 0.008893847465515137, - 0.04132437705993652, - 0.039562106132507324, - 0.03777587413787842, - 0.04535186290740967, - 0.0024069547653198242, - 0.03296208381652832, - 0.04876375198364258, - 0.007624030113220215, - 0.023890972137451172, - 0.002127528190612793, - 0.007646799087524414, - 0.02426910400390625, - 0.029677391052246094, - 0.0065114498138427734, - 0.0578845739364624, - 0.033208370208740234, - 0.05735373497009277, - 0.043128013610839844, - 0.020622730255126953, - 0.04418766498565674, - 0.0300520658493042, - 0.02206110954284668, - 0.028700828552246094, - 0.009608864784240723, - 0.031645894050598145, - 0.04326510429382324, - 0.006410002708435059, - 0.0039910078048706055, - 0.02256155014038086, - 0.0029550790786743164, - 0.047883033752441406, - 0.04232907295227051, - 0.005805373191833496, - 0.00937199592590332, - 0.007614612579345703, - 0.04259645938873291, - 0.04391789436340332, - 0.009698271751403809, - 0.002208709716796875, - 0.01601243019104004, - 0.02559804916381836, - 0.03660380840301514, - 0.004221916198730469, - 0.00018835067749023438, - 0.010533809661865234, - 0.0021932125091552734, - 0.03988754749298096, - 0.005502939224243164, - 0.015600204467773438, - 0.036867737770080566, - 0.048767685890197754, - 0.012802481651306152, - 0.04505050182342529, - 0.03790545463562012, - 0.024979352951049805, - 0.0292050838470459, - 0.013637900352478027, - 0.04539203643798828, - 0.02333700656890869, - 0.0028787851333618164, - 0.001133561134338379, - 0.018475651741027832, - 0.01322925090789795, - 0.011883258819580078, - 0.027742981910705566, - 0.04272150993347168, - 0.020337700843811035, - 0.02202308177947998, - 0.022497057914733887, - 0.04242122173309326, - 0.017371535301208496, - 0.011415362358093262, - 0.0115739107131958, - 0.03464674949645996, - 0.030063867568969727, - 0.0018687248229980469, - 0.021608352661132812, - 0.01507711410522461, - 0.015602350234985352, - 0.04382920265197754, - 0.011017680168151855, - 4.684925079345703e-05, - 0.029192686080932617, - 0.004290938377380371, - 0.007847785949707031, - 0.06604301929473877, - 0.014119863510131836, - 0.0025960206985473633, - 0.036757826805114746, - 0.011820316314697266, - 0.0402454137802124, - 0.04583930969238281, - 0.03003096580505371, - 0.049562811851501465, - 0.023049473762512207, - 0.00015938282012939453, - 0.027092814445495605, - 0.030832648277282715, - 0.027304768562316895, - 0.005172848701477051, - 0.02215421199798584, - 0.00031280517578125, - 0.004052281379699707, - 0.012071371078491211, - 0.025728821754455566, - 0.04697084426879883, - 0.051903486251831055, - 0.004697680473327637, - 0.010167717933654785, - 0.027581334114074707, - 0.008616328239440918, - 0.02109670639038086, - 0.029752254486083984, - 0.0007708072662353516, - 0.006410717964172363, - 0.007550358772277832, - 0.02260148525238037, - 0.013691902160644531, - 0.01573801040649414, - 0.020708322525024414, - 0.0055353641510009766, - 0.015045404434204102, - 0.01572883129119873, - 0.023345947265625, - 0.015979766845703125, - 0.06166410446166992, - 0.01789247989654541, - 0.012578725814819336, - 0.04977142810821533, - 0.018111586570739746, - 0.0371474027633667, - 0.01720726490020752, - 0.0011844635009765625, - 0.000592350959777832, - 0.0026355981826782227, - 0.0057718753814697266, - 0.02029728889465332, - 0.011287331581115723, - 0.029994606971740723, - 0.01445913314819336, - 0.013225197792053223, - 0.001841425895690918, - 0.006744027137756348, - 0.06028270721435547, - 0.002318739891052246, - 0.01662468910217285, - 0.04136538505554199, - 0.06557512283325195, - 0.01616668701171875, - 0.015464067459106445, - 0.0362929105758667, - 0.05296504497528076, - 0.000628352165222168, - 0.03296470642089844, - 0.027916312217712402, - 0.01024007797241211, - 0.03365159034729004, - 0.008198738098144531, - 0.00026154518127441406, - 0.03910112380981445, - 0.0032862424850463867, - 0.0260469913482666, - 0.03314054012298584, - 0.014974713325500488, - 0.016382813453674316, - 0.023792147636413574, - 0.029729247093200684, - 0.0037130117416381836, - 0.00011336803436279297, - 0.025697827339172363, - 0.004287123680114746, - 0.02321946620941162, - 0.02020394802093506, - 0.024028658866882324, - 0.004520297050476074, - 0.024997591972351074, - 0.03796863555908203, - 0.01829695701599121, - 0.002496004104614258, - 0.021651864051818848, - 0.025183677673339844, - 0.011155009269714355, - 0.018357276916503906, - 0.036069512367248535, - 0.003340601921081543, - 0.01670527458190918, - 0.006879210472106934, - 0.016207098960876465, - 0.005377531051635742, - 0.02309274673461914, - 0.02449488639831543, - 0.018464326858520508, - 0.009102463722229004, - 0.02058231830596924, - 0.03319406509399414, - 0.03256547451019287, - 0.006988406181335449, - 0.006965994834899902, - 0.011200547218322754, - 0.04617428779602051, - 0.039943575859069824, - 0.019692182540893555, - 0.03412473201751709, - 0.029341936111450195, - 0.05296468734741211, - 0.032740235328674316, - 0.00712740421295166, - 0.03200840950012207, - 0.005365729331970215, - 0.02881324291229248, - 0.015765666961669922, - 0.012032866477966309, - 0.005440950393676758, - 0.05363798141479492, - 0.054120779037475586, - 0.01856553554534912, - 0.008772492408752441, - 0.024373292922973633, - 0.004299521446228027, - 0.02273869514465332, - 0.010008096694946289, - 0.009063959121704102, - 0.0022695064544677734, - 0.013806819915771484, - 0.018492460250854492, - 0.018151283264160156, - 0.016045093536376953, - 0.022223830223083496, - 0.0009609460830688477, - 0.040335774421691895, - 0.020949840545654297, - 0.00023984909057617188, - 0.01513671875, - 0.00979924201965332, - 0.009398818016052246, - 0.024512410163879395, - 0.054198622703552246, - 0.0021233558654785156, - 0.016481995582580566, - 0.009838223457336426, - 0.012714743614196777, - 0.025706768035888672, - 0.0040770769119262695, - 0.0012555122375488281, - 0.01615774631500244, - 0.008461594581604004, - 0.04566192626953125, - 0.00406038761138916, - 0.022356748580932617, - 0.02850663661956787, - 0.03876793384552002, - 0.017063379287719727, - 0.02394998073577881, - 0.03767096996307373, - 0.0167618989944458, - 0.034563660621643066, - 0.02161574363708496, - 0.02777087688446045, - 0.02762305736541748, - 0.0031173229217529297, - 0.018280386924743652, - 0.02219974994659424, - 0.034236788749694824, - 0.05098569393157959, - 0.010805249214172363, - 0.04929506778717041, - 0.04006063938140869, - 0.025138378143310547, - 0.00975179672241211, - 0.06435894966125488, - 0.011649250984191895, - 0.02360367774963379, - 0.021359801292419434, - 0.03271353244781494, - 0.019824743270874023, - 0.0241166353225708, - 0.030483007431030273, - 0.03474724292755127, - 0.007428884506225586, - 0.01531219482421875, - 0.002129077911376953, - 0.03970623016357422, - 0.047301650047302246, - 0.057181596755981445, - 0.03007650375366211, - 0.01639866828918457, - 0.06146728992462158, - 0.02061617374420166, - 0.02053356170654297, - 0.0036586523056030273, - 0.0011714696884155273, - 0.005275368690490723, - 0.022554397583007812, - 0.019707441329956055, - 0.049386024475097656, - 0.055175185203552246, - 0.004628658294677734, - 0.026703953742980957, - 0.012550950050354004, - 0.004907011985778809, - 0.02953636646270752, - 0.039737820625305176, - 0.006780862808227539, - 0.014163494110107422, - 0.01965200901031494, - 0.0034189224243164062, - 0.04310953617095947, - 0.011190295219421387, - 0.018001317977905273, - 0.032486796379089355, - 0.02057194709777832, - 0.02710700035095215, - 0.030490517616271973, - 0.004957675933837891, - 0.011059999465942383, - 0.017435669898986816, - 0.028474926948547363, - 0.05407857894897461, - 0.013820409774780273, - 0.05606043338775635, - 0.044223904609680176, - 0.02685403823852539, - 0.010518074035644531, - 0.00250852108001709, - 0.02525496482849121, - 0.02859640121459961, - 0.026653051376342773, - 0.038185954093933105, - 0.023110389709472656, - 0.012732148170471191, - 0.025416851043701172, - 0.012373685836791992, - 0.018120288848876953, - 0.025623679161071777, - 0.010394930839538574, - 0.016293764114379883, - 0.04523134231567383, - 0.02315819263458252, - 0.02787494659423828, - 0.00907444953918457, - 0.04877126216888428, - 0.005406975746154785, - 0.077606201171875, - 0.03220176696777344, - 0.007088422775268555, - 0.023953676223754883, - 0.01891028881072998, - 0.031232714653015137, - 0.02192521095275879, - 0.010883927345275879, - 0.02295231819152832, - 0.02069532871246338, - 0.021450400352478027, - 0.031729936599731445, - 0.05762898921966553, - 0.002702474594116211, - 0.0048264265060424805, - 0.03350234031677246, - 0.006074070930480957, - 0.022778034210205078, - 0.023730874061584473, - 0.015758275985717773, - 0.021176695823669434, - 0.011542201042175293, - 0.0188523530960083, - 0.04029035568237305, - 0.006060004234313965, - 0.00712132453918457, - 0.01493692398071289, - 0.025847911834716797, - 0.03260934352874756, - 0.018270373344421387, - 0.04033184051513672, - 0.01447594165802002, - 0.0220719575881958, - 0.008437275886535645, - 0.01129758358001709, - 0.016811132431030273, - 0.0019341707229614258, - 0.029913902282714844, - 0.0069599151611328125, - 0.016520142555236816, - 0.011573314666748047, - 0.01859581470489502, - 0.03901636600494385, - 0.017307043075561523, - 0.0001786947250366211, - 0.0020540952682495117, - 0.019060373306274414, - 0.006276130676269531, - 0.005028486251831055, - 0.013847589492797852, - 0.011373519897460938, - 0.041428208351135254, - 0.03078627586364746, - 0.007861495018005371, - 0.025791168212890625, - 0.008626103401184082, - 0.001559138298034668, - 0.06277215480804443, - 0.0072220563888549805, - 0.03144431114196777, - 0.06810927391052246, - 0.016503214836120605, - 0.02220451831817627, - 0.021683573722839355, - 0.00035119056701660156, - 0.0007154941558837891, - 0.006644845008850098, - 0.008356332778930664, - 0.020640850067138672, - 0.032573819160461426, - 0.030421853065490723, - 0.012464046478271484, - 0.033606648445129395, - 0.00542604923248291, - 0.01815652847290039, - 0.027288198471069336, - 0.031085848808288574, - 0.03241288661956787, - 0.012328505516052246, - 0.038214802742004395, - 0.049095988273620605, - 0.022120356559753418, - 0.03373825550079346, - 0.020416259765625, - 0.03318917751312256, - 0.03821444511413574, - 0.04838895797729492, - 0.00913703441619873, - 0.06294453144073486, - 0.04506325721740723, - 0.014757156372070312, - 0.012059569358825684, - 0.002184271812438965, - 0.0006253719329833984, - 0.012065768241882324, - 0.025712013244628906, - 0.005225777626037598, - 0.012332677841186523, - 0.0289154052734375, - 0.04385340213775635, - 0.03858780860900879, - 0.029997587203979492, - 0.012431621551513672, - 0.06825828552246094, - 0.050893425941467285, - 0.0014772415161132812, - 0.010705709457397461, - 0.03889167308807373, - 0.026473641395568848, - 0.048337340354919434, - 0.017483949661254883, - 0.011681079864501953, - 0.027184486389160156, - 0.0066651105880737305, - 0.004617094993591309, - 0.05465269088745117, - 0.025378942489624023, - 0.03596913814544678, - 0.015412211418151855, - 0.08887851238250732, - 0.02353382110595703, - 0.012101173400878906, - 0.004450321197509766, - 0.009638786315917969, - 0.024059653282165527, - 0.032524943351745605, - 0.02187049388885498, - 0.0023087263107299805, - 0.02770853042602539, - 0.0044116973876953125, - 0.0495983362197876, - 0.012758374214172363, - 0.003670811653137207, - 0.038814544677734375, - 0.05948030948638916, - 0.011310458183288574, - 0.015218496322631836, - 0.022344231605529785, - 0.006888270378112793, - 0.00278317928314209, - 0.03812861442565918, - 0.023814916610717773, - 0.01581549644470215, - 0.007759451866149902, - 0.039263129234313965, - 0.002559065818786621, - 0.014430522918701172, - 0.022932887077331543, - 0.0009094476699829102, - 0.0018503665924072266, - 0.016996264457702637, - 0.006780385971069336, - 0.037377119064331055, - 0.005333900451660156, - 0.056650757789611816, - 0.015445709228515625, - 0.022859573364257812, - 0.0004380941390991211, - 0.030762553215026855, - 0.012952804565429688, - 0.06571090221405029, - 0.029378533363342285, - 0.030099868774414062, - 0.014528155326843262, - 0.009297847747802734, - 0.008862137794494629, - 0.015300273895263672, - 0.008115887641906738, - 0.017823100090026855, - 0.0312957763671875, - 0.02539205551147461, - 0.018342018127441406, - 0.021125435829162598, - 0.006477952003479004, - 0.03781580924987793, - 0.028557777404785156, - 0.02372455596923828, - 0.021294355392456055, - 0.03206837177276611, - 0.019524335861206055, - 0.02891099452972412, - 0.010708808898925781, - 0.0028992891311645508, - 0.008028507232666016, - 0.022433876991271973, - 0.007573485374450684, - 0.04833984375, - 0.036367177963256836, - 0.021890878677368164, - 0.004045963287353516, - 0.037085890769958496, - 0.027407526969909668, - 0.021224617958068848, - 0.01815938949584961, - 0.005514383316040039, - 0.015848755836486816, - 0.01047372817993164, - 0.020459651947021484, - 0.005035758018493652, - 0.014127373695373535, - 0.02546238899230957, - 0.0032845735549926758, - 0.0235215425491333, - 0.048806190490722656, - 0.025763869285583496, - 0.003178238868713379, - 0.013988614082336426, - 0.006368517875671387, - 0.010094761848449707, - 0.01723027229309082, - 0.0015801191329956055, - 0.014055728912353516, - 0.02674257755279541, - 0.06051039695739746, - 0.02374887466430664, - 0.0012345314025878906, - 0.02894282341003418, - 0.00047576427459716797, - 0.05209636688232422, - 0.025895357131958008, - 0.003420591354370117, - 0.01868295669555664, - 0.014342784881591797, - 0.04830145835876465, - 0.03936767578125, - 0.007572531700134277, - 0.012430548667907715, - 0.01786065101623535, - 0.0146864652633667, - 0.033324599266052246, - 0.021801233291625977, - 0.04099857807159424, - 0.0027153491973876953, - 0.0035271644592285156, - 0.04306638240814209, - 0.031186461448669434, - 0.005559325218200684, - 0.0044051408767700195, - 0.004165768623352051, - 0.0015516281127929688, - 0.04798281192779541, - 0.005492448806762695, - 0.012913703918457031, - 0.01113438606262207, - 0.051358699798583984, - 0.028375744819641113, - 0.002283453941345215, - 0.043227314949035645, - 0.05325210094451904, - 0.02291393280029297, - 0.024785876274108887, - 0.005567312240600586, - 0.0052062273025512695, - 0.024269700050354004, - 0.0415956974029541, - 0.00860583782196045, - 0.014908432960510254, - 0.019441604614257812, - 0.029419898986816406, - 0.0010207891464233398, - 0.019292831420898438, - 0.006898164749145508, - 0.001037001609802246, - 0.013781070709228516, - 0.048529982566833496, - 0.04035532474517822, - 0.011249423027038574, - 0.013512134552001953, - 0.010438203811645508, - 0.004159450531005859, - 0.027826786041259766, - 0.02715301513671875, - 0.016551613807678223, - 0.02161550521850586, - 0.01811957359313965, - 0.0059882402420043945, - 0.015719056129455566, - 0.020707130432128906, - 0.016310453414916992, - 0.020318984985351562, - 0.019149184226989746, - 0.018291950225830078, - 0.0045212507247924805, - 0.03365659713745117, - 0.023086071014404297 - ], - "avg_deviation": 0.021639669314026833, - "failed": false - } - ], - "avg_deviation": 0.019061548984609544 -} \ No newline at end of file