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41.用神经网络模拟波函数并进行NN二甲基苯胺,N甲基苯胺,苯胺,硝基苯型神经网络的迭代次数对比并讨论将意识物质化的可能路径

2018-03-02 09:29 288 查看
《用反向传导进行分子动力学模拟并比较NN二甲基苯胺,N甲基苯胺,苯胺,硝基苯的定位效应》中计算的NN二甲基苯胺,N甲基苯胺,苯胺,硝基苯的键值的数据简直好的难以想象,在此将这4种物质的计算数据详细的列出来并将迭代次数进行对比并做备案留底。

对比迭代次数

迭代次数NN二甲基苯胺N甲基苯胺苯胺硝基苯
30815373.317502289.948909319.469624372.6
硝基苯0.69亿次最多,苯胺虽然结构比NN二甲基苯胺和N甲基苯胺简单但却比这二者需要迭代次数更多,N甲基苯胺比NN二甲基苯胺少了一个甲基迭代次数少了43%只有0.17亿次最少。

《一种不用训练就可以使用的神经网络》中假设了一种不用训练就可以使用的神经网络,里面的一个重要支撑就是每个分子都有特定的迭代次数,甚至有可能通过迭代次数去识别分子,比如一个体系中只有NN二甲基苯胺,N甲基苯胺,苯胺,硝基苯这4种网络比如NN二甲基苯胺代表0,N甲基苯胺代表1,苯胺代表2,硝基苯代表3,那可以通过这4种神经网络的特征迭代次数的巨大差异,很容易区分开来实现分类。

可以想见人脑中应该存在一种物质可以严格的对应数字,也就是说人脑可以生成一种精确对应0的分子,同理人脑应该可以生成一种叫情感的大分子,也许不是很稳定,会与别的分子反应。

所以比如下围棋的过程也许就是几个比如智慧,经验的大分子网络相互作用的结果。

NN二甲基苯胺

C=CC=CC-HC-CC-H
0.500720770.500797490.499998260.500133840.49999753
0.500211370.500344140.498490810.500312310.49998137
0.498156920.499039590.49892910.499703180.48269634
0.50123330.501250360.499996340.502377920.49999601
0.504164620.508508620.49992870.506675440.49975648
0.500345910.500390510.498941750.500650470.49999036
0.51070670.514929140.499833710.498654130.49985161
0.500207930.500095830.496963020.500160410.49997771
0.503048180.502869360.499990850.499122580.49998251
0.503025880.502507010.499979550.503776490.49997302
0.507948870.509302590.499804390.500436790.49982031
0.498384660.500978240.499735590.50040750.49178406
0.501373830.501050450.499997870.501582310.49999709
0.500131170.500333980.499991160.501383020.4980977
0.505569640.50390610.499951390.50088340.49994076
0.504108080.507164750.499878950.50077580.49990054
0.500387890.500414920.492967920.499040850.49994118
0.504108530.504831380.499945060.499387020.49991528
0.504514750.504134420.499916430.500863230.4999123
0.49974610.500034810.494622120.499885940.49990006
0.50052770.500524030.493219870.499422220.49965389
0.51006120.509252080.499945590.504365450.4999654
0.499940540.50002580.499416120.499799930.49999822
0.500064460.500253210.4991340.500031950.49999427
0.500270170.500550820.499989550.502817540.49775453
0.500505330.500487190.499999120.500531080.49999898
0.503172850.503186410.499969340.500513060.4999593
0.498819960.500523950.499940020.499872830.49506823
0.511807290.508001760.499693350.510476680.49979891
0.501194920.501406640.499999210.501260670.49999797
0.503946760.503865890.499936930.499459190.49993447
0.500729330.500747710.499933180.504708230.49536564
0.500233590.500327530.499999780.500094820.49999929
0.500296620.500273830.499999610.500078850.4999991
0.500140430.499972170.499238730.500211760.49999568
0.500081560.500630160.499929420.50724790.49512554
0.500485850.500657130.499999080.500477230.49999849
0.501053550.501040190.499997980.501167450.49999699
0.5009830.499682020.496803940.500506650.49997254
0.50123580.500729640.485440260.502096920.49972754
0.503382860.503540830.499979270.501186030.49998155
0.500843520.500361470.499982350.502417120.49755504
0.497964790.49975150.499919880.503918870.49362046
0.500401110.500238230.499247060.500365040.49999751
0.499887750.499782410.499994920.500984510.49813512
0.500517740.500313060.492224970.50055090.49985727
0.504714620.50390970.499929690.500711520.49993082
0.501308250.503913120.488216270.501754810.49956182
0.500889540.500619910.497823290.501331380.49996778
0.506434860.505602750.499944760.505503490.49994158
0.503454950.503139490.499980230.500476510.49996669
0.499214290.500331680.499877890.50322650.49276465
0.50643690.505925370.499939210.500312680.49990702
0.503142240.502875590.499976050.502818260.49998082
0.506035590.505943630.499898990.507800540.49992412
0.510731520.509261050.499714010.507911870.49979125
0.500081550.500475950.498020460.50021640.49998488
0.505027610.506709550.499849020.500646460.49985301
0.501425370.501183830.494756510.501405550.49986875
0.499869350.500210260.494422430.50004790.49996365
平均值
0.502256840.502485190.498602420.501582320.49890452
C=CC=CC-HC-CC-H
0.499820860.500268820.499998470.500535490.49911495
0.500260390.500495720.498151490.498567970.49998676
0.497377670.498049870.499093710.499565090.47842501
0.501636190.501361860.499997020.501533870.49999534
0.505939680.506611160.49991390.505132120.49990203
0.502028980.501720080.499990980.502321510.4999879
0.50853770.506791450.499852660.501840880.49984085
0.499917610.500607760.496029920.500075760.49998281
0.502075980.503150960.499983240.499815310.4999857
0.504418540.502124150.499969180.502588040.49996822
0.501372820.49998750.499850210.50172150.49290044
0.500238750.501352160.499786980.510818930.48914933
0.501003590.501251610.49999760.500956050.49999659
0.50037380.500326180.498243920.500046220.49999173
0.500728640.500642390.499929740.503162390.49683001
0.499925080.50099150.499861740.506941110.49352943
0.500755210.500577370.494976980.500411950.49992306
0.498980630.498004590.499953170.504385830.49181741
0.508360060.509567690.499939830.509767220.49991423
0.50510470.506237550.499903990.501706780.49988866
0.500412980.501294150.491389710.5007950.49979734
0.501234380.500427480.496505090.501345720.4999451
0.500453960.500592650.499998940.500025590.49999834
0.501247220.500978470.499996260.501356170.49999563
0.50210130.501605570.49999160.500183020.49998673
0.500097720.499997430.499392610.500069240.49999867
0.499985280.500800380.499959930.503788430.49695081
0.500676530.500105420.499928850.500493770.49460366
0.500312220.500640530.49101990.501063510.49979909
0.5008830.500876780.499999190.500565140.49999861
0.5005850.500085410.49994520.504240860.49566748
0.49962760.499768440.495378960.499747450.49993055
0.500022620.500067450.49999970.500299640.4997902
0.500065150.49995370.499999590.500404730.49973969
0.501023090.501164460.499996640.501070240.4999967
0.507337310.506460440.499903410.498711450.49987904
0.500015660.500180080.499557870.499983870.49999846
0.501419020.501110270.499998020.501194320.49999743
0.500483070.500443930.497849710.50110830.49997481
0.501556730.499797990.487120110.499342540.49964504
0.500066750.499928760.4999760.50019610.49769865
0.500040180.49988860.496815020.500209220.49997735
0.500885340.500587720.495734470.500123640.49993805
0.500902760.500973010.499997710.501100050.49999704
0.499798780.499713620.498844920.500612130.49999302
0.505920150.506491630.499772580.498148390.4997924
0.501420210.499788750.499905820.503483310.49531748
0.509590270.508812140.499661120.502195540.49960014
0.503743240.503164150.499975930.503188170.4999623
0.501041850.499879610.493285580.500006620.4999324
0.500593030.49988150.499978550.50175260.49653551
0.500286660.500337510.49469770.500237310.49992066
0.501095690.50093890.499911190.504647460.49547445
0.499921260.500048770.497386170.500571180.49998115
0.499930640.501082260.493567530.499621230.49989225
0.501234320.501687140.491445550.500631720.49969791
0.500277010.499920310.497423320.499969840.49998324
0.502433770.502205450.499809420.508996150.49294741
0.510204680.510779450.499895340.505445090.4998412
0.499822230.500171860.497084030.500435130.49997623
平均值
0.501626760.501545880.498308730.501654230.49838805
C=CC=CC-NCH3CH3C-CC-H
0.499906570.500120970.50018210.499999580.49999763
0.501594590.502052140.49985960.502371390.49998429
0.500009710.501266620.500913990.499689670.47960902
0.500169110.50014840.500011620.50012710.49999522
0.501288320.500286140.501241310.500221490.49992632
0.500075970.500240080.500829770.499174090.49999106
0.501627720.501914640.501126810.507442440.49365858
0.500128260.501013220.498644510.499946030.49997656
0.499742270.500193730.502383190.501978090.49795433
0.500243570.500004740.500171560.500161850.49997785
0.502055870.502379180.511714220.509280240.49235926
0.51159120.514273470.50029110.500279120.49978643
0.50025640.500311610.500226820.499631790.49999673
0.501649550.501660060.499982790.500219590.49999241
0.500538990.500073550.501577850.501606410.49994429
0.499966230.500139040.499747450.501921410.49990257
0.500335880.500209760.501412640.500329640.49993273
0.500342440.499969250.500988190.498961460.4999397
0.501591590.501511080.501668410.501044350.49992848
0.501231520.501087730.501127560.504180140.49440726
0.499331440.500734770.50222610.499350650.49970253
0.506493770.505406060.501353790.501900960.49993744
0.500014090.500074720.500146740.50057930.49938602
0.500011780.499935230.500295860.500133130.49999573
0.500063780.50024610.499811560.500275430.49821046
0.500155350.499841690.499985720.499997110.49999859
0.500407790.50024250.501540270.501239130.49996564
0.500402150.500705210.505425110.501283610.4961331
0.498519060.501719890.501969470.495489410.499807
0.50143620.500805450.500298830.499733060.49999881
0.499606340.499914020.501361310.500518210.49993839
0.50522240.504367830.501150330.500952750.49992829
0.500038030.500024540.500091750.500141830.49999946
0.499829320.499808520.499958570.499970760.49999932
0.500287110.500115420.500177170.499389650.4999975
0.501351540.502002650.505130660.502346020.49512718
0.500033490.500076990.500050380.500039380.49999868
0.50007930.500136180.50024220.500134550.49999731
0.502915860.502699860.501099660.503094550.49997645
0.498207150.500842710.501896190.499693320.4994744
0.500123920.500782820.500153270.503419880.49769766
0.502894870.50249110.500334960.500286930.49998076
0.503251750.50430560.500790680.500456360.49992397
0.499972980.499984730.500106690.500049170.49999668
0.501214270.501700260.499850780.499968880.49999408
0.491214050.490118540.501189970.500442180.48323761
0.500901670.50129180.500241030.502315910.49990036
0.501929350.501168790.501625920.510832980.4927393
0.499995120.500073240.500994790.500057710.49996683
0.499981660.499163340.501025250.499423460.49993707
0.500274450.500153470.499093210.49762170.4999794
0.503850080.505819530.500809450.499986560.49992035
0.500669510.500918620.504005410.496815570.49993464
0.500081720.500259840.500902350.500644790.49997147
0.498303160.500393810.500575180.497886560.49993398
0.500277660.501304650.502015340.501088480.49976534
0.50045460.50034160.500237490.499934460.4999844
0.498210140.499413050.500611250.500126420.49983414
0.501379510.501066560.490548790.500292370.49987726
0.49966950.50040740.496048580.50043360.49996941
平均值
0.500723360.500995240.500824560.500781880.49862296
N-CC-HC-HC-HN-CC-HC-HC-HC-NCH3CH3迭代次数
0.500604760.499998410.499998190.499998230.500615970.499997690.49999840.499998250.50018256.40E+07
0.500227380.499983780.49998620.499988250.500102370.499987760.499990390.499985730.499860219215667
0.499860860.499253420.4993470.499440980.499390260.499040630.499418180.499200640.50088675190909
0.500743090.499996460.499997140.499996120.50053730.499996450.499997220.499996950.500011653.54E+07
0.503029430.499919730.499935770.49992940.503432580.499928250.499933850.499914620.501255631836677
0.501064110.499992110.499992990.499993180.501080030.49999310.499993420.499992690.500834551.44E+07
0.500275270.499803110.499870280.49987640.500183580.499872590.499886340.499791630.50110754894238
0.500671770.499978140.499984280.499984420.506269510.499963020.499969980.499977830.498622956439767
0.501565230.499990410.499990040.499987240.501395080.499988350.4999860.499988620.502383529495117
0.502181860.499975950.499971720.499975480.501902460.499980220.499974850.499974010.500172565196532
0.504683390.499767030.499825230.499815720.507236970.499860730.499807980.499789480.51175121680008
0.498808870.49967290.499718410.499782380.499730170.499800820.499767120.499787470.50028629479195
0.500575550.499997460.499997130.499997950.500718160.499998140.499997870.499998450.500227385.50E+07
0.500002110.499991690.499992120.499993850.500225920.499990470.49999340.499992230.499982831.52E+07
0.503205970.499953320.49994750.499939990.503763590.499944410.499934510.499937730.501597332009176
0.505283440.499897190.499850740.499913230.505310020.499856740.499875390.499901960.499744621108660
0.502250510.499931460.499933380.499944260.502886580.499914270.499948150.499945490.501435771791522
0.503890310.499950530.499939290.499953540.504271170.499918070.49992440.499927310.500999781902566
0.502914920.499922680.499936980.499942380.503798950.499905840.499914430.49992230.501693641696239
0.50064980.499925430.499933040.499895030.501306720.499932910.499915870.499879230.501111161432645
0.506969460.499765580.499721740.499783440.504607790.499729620.499705520.499798110.50228419500768
0.500483870.499960530.499965020.499965140.499646980.499937990.499956080.499942660.501339952738666
0.499887760.499998820.499998850.499998950.500041360.499998970.499999160.499998950.500146571.17E+08
0.500785060.499997140.499996990.499996890.500767690.499996920.499995540.499995920.500296673.28E+07
0.499961360.499988750.499987090.499987840.499597360.499988520.499991150.499988930.499812411.12E+07
0.500275110.499999230.499999030.499999250.500264590.499999270.499999190.499999340.49998571.59E+08
0.503548310.499954070.499969890.499970620.499289260.499971770.499953440.49996990.501562773108030
0.503807310.499941680.499946650.499926550.504614470.499943840.499931820.499953190.505452531958623
0.50698260.499797080.499831440.499787540.505416240.499840260.499841180.499714640.50201283625414
0.499999070.499999170.499999020.499998830.500049140.49999920.499999240.499998850.500298181.33E+08
0.503391170.49995950.499937820.499934390.503229240.499958990.499955710.499946940.501381542278367
0.500074050.4999470.4999570.499924350.499988890.499956070.499922190.499942180.501138932091560
0.500229690.499999750.499999720.499999670.500144880.499999750.499999810.499999760.500091824.63E+08
0.500241280.499999580.499999660.49999960.500130780.499999630.499999650.49999960.499958522.85E+08
0.500879270.499996740.499997540.499998120.50079450.49999780.499997160.499997680.50017764.60E+07
0.503919490.499898230.499928770.499934130.504862840.499890510.499902650.499894570.505145571371780
0.500371320.499999270.49999910.499999460.499628220.499999390.499999150.49999940.500050431.70E+08
0.50067590.499997480.499997040.499997740.500803270.499997740.499997440.499998230.500242855.06E+07
0.50043820.499967270.499981440.499981390.499941070.49996820.49998060.49996930.501092194928107
0.508646340.499728770.499727590.499498570.508435680.499692450.499678580.499662190.50196331366713
0.500485810.499976880.49998340.499977020.500352710.499973110.499979090.499982710.500152475868266
0.500055530.499979640.499983230.499982150.499667760.499976050.49998280.499974250.50033335500553
0.49970960.499928710.499934560.49994560.500604140.499928670.499935880.49994270.500782142020380
0.500670690.499997750.499997590.499998350.500637770.499998450.499998230.499998420.500106925.80E+07
0.499943060.499995630.499995310.499993310.500064150.499995550.499993520.499995160.499851242.12E+07
0.505714070.499826490.499869970.499855760.50537150.499848340.49977080.49985110.50121308700771
0.503332010.499948650.49993980.499924130.50189650.499907190.499920320.49994210.500243451694920
0.500192870.499520150.49974630.499603490.499625670.499465030.499603870.499555480.50158987382218
0.502817980.499970420.499968130.499961690.496090850.499974630.499975420.499975470.501004843925028
0.503368450.49994940.499943510.499936770.504096630.499926050.49994910.499950690.50103891891049
0.502383610.499971630.499979850.499971860.502564710.499971420.499978980.499982210.499088215196088
0.500306110.49991060.499900240.499933280.50015860.499939650.499891690.499892180.50079771439024
0.503573330.499920780.499933680.49994040.496374320.499938290.499907250.499916460.504105411635598
0.503078760.499983920.499979260.499982560.502219590.499975760.499983460.499975070.500909165940126
0.503354250.499901550.499929220.499907460.503253330.499936230.499921870.499934150.50058331524293
0.505557330.49974550.499826830.499840990.505728810.499835530.499813950.499813130.50206183585911
0.501306380.499989080.499984820.499985550.501165250.499984290.499986580.499986980.500238359525118
0.503929610.499810130.499829780.499837320.505566140.499868150.499804270.499873090.50062108809091
0.50552980.499890020.49986310.499885020.50699960.499903960.499886980.499885670.490588861054575
0.501677560.499970470.499970950.499972990.503734860.499978770.499972060.499975280.49606364347561
平均
0.502017370.49991640.499927470.499924440.501876410.499917710.499921490.499917920.500832630815373.3
N甲基苯胺

C=CC=CC-HC-CC-H
0.499814690.499737180.493561570.500053920.49992943
0.50024060.500462140.499969810.502300450.49585292
0.500424690.500548910.499981190.50043290.49727732
0.504515120.504553030.499989650.507392640.49997617
0.504666170.502839430.499954270.502205930.49995411
0.501376960.500797140.499997990.50110990.49999707
0.50103050.501259960.499998040.50119450.49999707
0.504678030.504309560.499962980.498954320.49995279
0.502298190.502899520.4905770.487833190.49984241
0.499998850.501052770.489550130.499842080.49986026
0.499704510.500232320.493714150.499410110.49990601
0.500232640.500232840.498251280.500195510.4999931
0.500088410.500144790.499216770.499930790.49999818
0.500245830.500391640.497831040.500379230.49998128
0.50092810.500829380.499997810.500044410.49999789
0.501130090.501559870.499993030.500115470.49999157
0.501902020.501243570.499991930.500737510.4999925
0.500862320.501669930.499995990.501265260.49999584
0.503192790.502135650.499992660.503527440.49998976
0.501365410.501066670.499999160.50087740.4999978
0.500884810.501215370.49453670.502055810.49986612
0.500282560.500113480.499997930.50084220.4986523
0.500885720.500960740.499997520.499792730.49999766
0.499672430.500210770.499955750.504665250.49587989
0.503205720.502029040.499978580.500646940.49997391
0.500162140.50041880.498768890.500272960.49999237
0.500483030.500161530.499816190.500905590.49186014
0.502303890.501016490.499994430.500787950.49999441
0.500305240.500524520.499993260.500122980.49815179
0.502360920.501710850.4999830.502031330.49998154
0.502414280.502031550.499981080.500009760.49997786
0.501535390.500714250.493176520.500036450.49979144
0.500401180.500215890.499987040.499902740.49740869
0.502143550.503040420.499993160.50348320.49999406
0.502435960.501915650.499990020.502850780.49998446
0.499978370.500178220.499995250.499939290.4984499
0.499994860.499996740.499555290.500272140.49999859
0.500764010.501045870.499996780.49978540.49999636
0.500127150.499982340.496718370.500712930.49996096
0.513978540.515822420.499513890.499591470.49955372
0.501142150.500283410.494803540.499889740.49989694
0.499890850.5005280.499965710.503014260.49677787
0.502335010.501596490.499996850.501480860.49999404
0.508160840.509132790.499787780.507472630.49978096
0.499470920.499741640.499937950.500858830.49594457
0.502095450.501431430.499993310.502085020.49998995
0.500219380.500283190.498252430.499905020.4999887
0.50209110.502436120.489209070.501644330.49901906
0.506981030.506886390.499853340.498413370.49982006
0.502452820.501805640.49999470.50244240.49994974
0.508995020.509978920.499944460.494901730.49993833
0.50398780.504273230.499932490.504238920.49995053
0.504742580.50772150.499886750.501258310.49987484
0.50072830.499654470.499938250.500490080.49662041
0.500111150.499594550.497054930.499991060.49998002
0.501492460.499442950.493662430.495560090.49996027
0.499998760.500479460.492760740.500711740.49987976
0.510466290.509828320.499745340.503360280.49975673
0.503280660.5015110.499991710.502172520.49998994
0.513934680.509654030.499776690.502560840.49975463
0.503727480.507824710.499831020.501564250.49984076
平均值
0.502283940.502219010.498504520.500828310.49932226
C=CC=CC-HC-CC-H
0.499734190.500021730.494126430.500465760.49991725
0.500636810.500632220.497232490.498159880.49997706
0.501505440.501518360.499982370.502635890.49873887
0.502501350.502281040.498290920.500804940.49997018
0.501334490.500832680.499955920.504090080.49762729
0.500134960.499966760.499003510.500212730.49999724
0.500160710.500350630.499344520.500057880.49999688
0.500110990.500720040.499957170.503481230.4961274
0.501870340.501256340.499827920.507714630.48365667
0.513375650.512891490.49981920.505932020.4996958
0.505350610.505630740.499910480.499870530.49991876
0.500089250.50026730.498330090.500375710.49999001
0.500858150.500507330.499998990.500675410.4999981
0.50037880.500380920.498021570.500407010.4999852
0.500141250.500129850.499998060.500627480.4992565
0.500197570.500230180.499994160.50121860.49860588
0.502292460.501923460.499992970.502239710.49999322
0.49985820.500307530.498857310.500049670.49999512
0.502197060.502845080.499993010.502470990.49998854
0.500905160.500513730.499999230.500288120.49999842
0.507380460.503785320.499870520.508032920.4998567
0.501122770.501520570.499998290.501048260.49999684
0.5001450.500178070.499998060.500922710.49901099
0.505008190.503859390.499941910.49998420.4999413
0.500664040.500772380.499969680.50181690.49787251
0.500093660.50001990.498590840.500376410.49999282
0.499180250.499375270.499841550.499825660.49238641
0.502960450.503005010.499791790.502134150.49999512
0.500223290.500267740.499994830.501261820.49872307
0.500097740.500909660.499297510.500203740.49997251
0.499439460.499951330.499976180.499722220.49763543
0.499663020.50033440.494065110.501002970.4998733
0.499852560.499830410.499982440.499443330.49737007
0.501190130.501380720.499995430.502852810.49999273
0.502232590.502899270.499989830.503149120.49998859
0.499787850.499895630.499995190.499569270.49852215
0.500649930.500732880.499998890.500724920.4999985
0.499932630.500066920.499996870.501012080.4984266
0.503787830.504443760.499970930.504669180.49994561
0.50125460.503750010.499521150.512457820.48507616
0.498666130.499804340.49184420.499154770.49989385
0.504129160.504581920.499958620.500953940.49996006
0.501377680.501884550.499996970.499574680.49999448
0.50767470.511623580.49951960.501678270.49978274
0.501621920.502029190.499947710.505473840.4958511
0.500025590.500194790.49841450.500237420.49999162
0.501603570.502025280.49999520.501905260.4999904
0.499024120.498706520.485460550.497279880.49942466
0.501792960.499597850.499792380.505000330.49165791
0.502094740.50232860.499995730.501309920.49999494
0.500965420.50167950.499949160.503826520.49178643
0.501023910.500873990.495932030.500864010.4999401
0.499426760.50013010.499898390.506632680.49356249
0.49987020.500401240.499937430.505105540.49565577
0.500647490.500244960.497794810.499830410.49997908
0.499963010.500837340.499956170.500482330.49423351
0.499352290.499533610.493523260.50062630.499854
0.501839840.502501640.49967460.508763330.49318152
0.500497460.50001260.497999750.49997320.49998766
0.501368660.500677730.49968470.499621180.49178678
0.50030310.501446910.499853820.506269780.4916488
平均值
0.501337190.501496760.498894310.501910690.49797
C=CC=CC-NHCH3C-CC-H
0.500112760.500040470.500541830.500245470.49992273
0.50334070.502194310.504270550.497960360.49997298
0.504513830.50397240.502652210.50079770.49997009
0.500451820.500222860.497250560.500739350.49997328
0.50454320.504777730.495481520.504290830.49994227
0.500234030.500003940.499997560.500171750.49999615
0.500062630.500068230.500025540.50032080.49999643
0.500352010.500675130.500016480.501083940.49994719
0.500760890.501616160.502102990.500257780.49987437
0.501052460.500059560.501262140.500390960.49987358
0.49311160.492481160.501916490.501314910.48673828
0.500104150.499889580.499840290.499801750.49999012
0.500114030.499974510.499993510.500191510.49999764
0.50035940.499953070.499981030.49967440.49998513
0.500185420.500080680.500083360.500091490.49999735
0.499816140.50008710.500585560.500538990.49999221
0.500199420.500275060.500023280.500465120.49999348
0.500079150.500154530.500378490.500344190.49999563
0.500379430.500419710.500139140.499039510.49999063
0.499961930.499988830.50018190.500852640.49952083
0.500248930.501297460.503084350.5003160.49985206
0.500119120.500097720.500169960.498498960.4999974
0.499757560.499666330.500108220.500499190.499997
0.499934490.500117630.502748160.501897970.49461056
0.500144050.500852620.499841470.500617750.49997348
0.502475490.502542160.504488150.50173820.49999144
0.501536470.500230830.508629080.499692270.491452
0.500457120.500396980.500138180.500386730.49999483
0.500291550.500362360.499894320.497593220.49999364
0.499598940.499889590.500014030.501036270.49998051
0.500407790.500139750.498095550.503079220.49714006
0.501029660.499001540.500150550.501199930.49988191
0.499872930.500046470.50335450.500130740.49800075
0.502644190.502429790.501675950.500604250.49999382
0.500108520.499884460.500076860.500351390.49998763
0.500261910.499786270.50144860.500246410.4983321
0.499900180.50010350.500199480.499991360.49999769
0.500200850.500140410.500061170.500196250.49999674
0.499548580.499844860.500682650.500404490.49996485
0.499785690.500640020.502655840.49968490.49932551
0.499393680.50014310.499867290.50055360.49991604
0.499024810.498887910.500449080.499681210.49817391
0.500280590.500396120.500183170.50152380.4988068
0.491851740.493224460.503688180.502224620.48445507
0.505771240.505268360.49900430.500429060.49993734
0.499932250.500072260.500194120.500096950.49999163
0.500202330.500081280.500300830.50006720.49999145
0.501458730.502413390.502634820.501603580.49922355
0.500374470.498803710.499949790.501943330.49981111
0.499650880.499775330.500123180.500570790.49999383
0.500942830.500536660.500402010.498832690.4999406
0.500728240.49936730.500241520.501366950.49992408
0.50003220.500687430.50158440.499301580.49987914
0.499415910.500160240.500648950.496180870.49991506
0.500274030.500368860.500138670.500079780.49998141
0.50068030.500796940.504064120.503810620.49547412
0.50051020.500773390.500961280.50071880.49985415
0.500231050.501254960.50132350.501144390.499762
0.500285010.500014260.499951690.500914780.49998924
0.502950580.502284810.500860640.514923350.49165607
0.50114790.500864180.501311070.502830460.49984568
平均值
0.500380290.500337390.500854490.500746510.49886322
N-CH3C-HC-HC-HN-HC-NHCH3迭代次数
0.503259710.499933660.499898960.499923320.499935250.500547831537299
0.502272780.499983990.499979340.499974260.499978210.504235995478263
0.502239630.499968540.499977960.499980990.499971110.502650485183519
0.502703450.499980140.499966570.499981790.49997780.497252834810136
0.499391770.499940990.499951420.499940280.499024270.495581522529387
0.50067570.499997360.49999810.499997010.49999760.499997554.66E+07
0.500655580.499997560.499997420.499996670.49999790.500025594.42E+07
0.502368740.499956450.499971040.499969240.499966070.500016593327603
0.505038650.499848660.499843870.499812620.499774950.50214017796027
0.504625830.499865920.499819780.499832550.499787790.50128543817967
0.503389370.499927520.499924580.499921350.499934580.501946311375938
0.500785620.499994280.499994160.499994620.499991520.499839721.73E+07
0.500410260.499998560.499998890.499998650.499998980.49999358.91E+07
0.501392340.499982580.499984460.499988410.499988420.499980948872646
0.50060090.49999820.49999850.499998120.499998590.500083486.47E+07
0.501171920.49999380.499995280.499993550.499991660.500587981.90E+07
0.500882780.499994810.499994440.499994230.499994440.500023361.92E+07
0.500581140.499996550.499997160.499997550.499997660.500379533.71E+07
0.500260710.499991910.499982550.505086030.49999110.500139721.39E+07
0.500011380.499998930.499998780.499999220.499830540.500181671.20E+08
0.505944990.499850680.499792670.499894010.499850460.50315429871607
0.500439040.499997640.499997760.49999830.499997960.500170285.41E+07
0.500603950.499998270.499997350.499997980.499997830.500108465.60E+07
0.503110030.499962010.49994920.499954090.49996450.502763452686125
0.501862040.499970740.499970580.499981060.499971670.499840644798851
0.501136930.499994930.499991340.499994730.499992870.504481551.71E+07
0.506023730.499786510.499821740.499799910.499770570.50864233601888
0.500748990.499996420.499996140.499996050.499995970.500138532.50E+07
0.500596280.499993380.499993460.499993460.49999360.499893812.27E+07
0.501628750.499985580.499979910.499978350.499979780.500014086461006
0.503365980.499977960.49998410.499983240.499981820.498120795692595
0.503593850.499866830.499888010.499802810.499850030.50015292900252
0.501773340.499983260.499986180.499983380.49998210.503363668665610
0.501060760.499995620.499994960.499995270.499995020.501670282.08E+07
0.501352340.499991670.49998740.499989240.499986460.500077191.04E+07
0.501334430.499995760.49999570.499993320.499993620.501450012.14E+07
0.500473310.499999220.49999920.499998820.499999280.500199791.27E+08
0.500735950.499997870.499997060.499997690.499996830.500061314.16E+07
0.502287480.499960080.499955890.499969310.499967140.500688343268934
0.509133180.499482310.499471830.49953220.499531190.50273936247566
0.503614180.499920950.499885560.499926880.499879320.499865521218640
0.499931160.49997210.499969850.499965510.49927720.50044664013566
0.499982250.499996930.499997030.499997070.499585560.500182363.09E+07
0.507272950.499781250.499762650.499801630.499709320.50377849630943
0.499549080.499949040.499917640.499952450.498442990.49901162029672
0.501247440.499993590.499994240.499991220.499993120.500194741.54E+07
0.501417490.499992570.499993420.499992910.499991470.50030211.54E+07
0.513716860.499174040.499392420.499387130.498931780.50272478191206
0.504389570.499854910.499846050.499825190.49987670.49994914829418
0.500977640.499996390.499995950.499994940.499996810.500123422.79E+07
0.5031310.499955480.499952950.499949120.499949520.500406782101832
0.503088020.499948540.499925350.499943970.499923880.500243682109261
0.503583740.499912980.499838310.49990180.499850910.501610751050720
0.502621710.49992170.499903080.499944770.499934620.500657021769755
0.50083540.49998280.499977470.499983840.499983760.500139626178129
0.50269690.499964290.499962840.499967550.499953160.504059382760403
0.503906120.499883330.499902550.49987790.499892770.500978051139993
0.505615720.499704780.499765520.499568780.499678920.50135139440871
0.501204490.499993520.499992060.499992570.49999340.499951551.49E+07
0.500367320.499741130.499812940.499683950.497070950.5008386527368
0.504940830.49985880.499833210.499869580.499854480.50132985771302
平均
0.502360880.499928460.49992860.500012010.499814720.5008650317502289.9
苯胺

C=CC=CC-HC-CC-H
0.50275460.502377170.499988330.502031930.49998853
0.500501530.500610130.499999180.500032740.49999872
0.505384050.503598950.49997490.50224410.49996282
0.502335590.502612790.499978720.500273290.49997903
0.509276220.50775970.499627770.498793350.49977562
0.503171090.502765280.499981150.503555270.4999757
0.501253090.50159580.496202290.500529670.4999262
0.500635940.499924480.495467310.499942930.4999587
0.500039050.500061340.499997810.500048830.49889888
0.500206840.500025480.497565680.498983420.49997202
0.504787450.505362460.499954480.50547090.49994231
0.50089190.500312940.495565240.499766560.49991236
0.499981810.499968330.499893050.49998960.4994775
0.502202690.502341280.499986190.501273180.49998168
0.502455770.502376750.499978570.49953590.49998215
0.500807760.501349590.499997340.49990020.49999536
0.500062250.500032480.499354790.500053110.49999846
0.500409530.500497520.499999190.500689650.49999895
0.501149360.501100840.499997060.501214050.49999507
0.501860810.501600950.49999150.501932230.49999193
0.500006030.499967940.496893850.50042260.49997832
0.501211860.500799550.499995550.501300780.4999955
0.50100140.501138890.499973010.502916230.49694322
0.50018680.499988690.498006070.500394370.49998942
0.500092330.500067250.49931370.500063730.49999787
0.500056110.49982540.495955830.500144890.49997722
0.49903460.49928040.491938050.499010310.49989527
0.503878220.504382640.499896120.503878020.49990229
0.500603710.50083070.499998980.501137680.49999831
0.500520770.498171140.499908730.504762520.4942752
0.50801170.5061550.499852090.501618720.49988456
0.500473470.500043680.496867910.500777270.49995952
0.503610460.503930610.49994850.503827470.49995577
0.50044380.500525570.495967420.500027240.49995613
0.501084130.500966170.49999730.50028620.49999565
0.501080830.501242230.499998430.500094020.49999715
0.50181450.501945350.499991110.501791350.49999067
0.500409610.50023790.498871480.500581340.4999908
0.505306470.504730820.499878820.500071170.49986898
0.503835750.504629310.499937730.500556880.49992169
0.505505670.505036090.499890170.500948190.49992273
0.501820360.502758590.499988510.502456670.49998367
0.500385840.4986380.492938870.500132410.49990089
0.50186490.500145420.494290880.500915970.49991401
0.500071510.499889960.498505980.500118510.49999339
0.503806560.503806910.499907590.506172250.49992252
0.506594240.50418090.499949580.50029890.49994672
0.500150320.500391640.499986480.502534550.49780249
0.501621910.50116210.49999650.502158650.49990735
0.501344430.501300040.499996310.50175020.49999563
0.501861620.501359450.499994030.50015290.4999901
0.501660120.501589360.499993610.500025730.49999222
0.500378930.500512730.491341480.49966190.49985803
0.500644220.500524310.499997120.501226440.49901847
0.499902060.499833080.498956870.500484110.49998365
0.499912590.500555130.498679380.499981440.49999512
0.500065290.500010790.499497830.500195890.49999855
0.500157720.50040730.497712830.500121510.49998426
0.500248140.50120740.473487840.501060880.49951556
0.501347490.501804440.499995270.500368080.49999555
0.503765020.504010850.499956190.504475410.49995245
0.507346560.50905360.499851450.501186990.49984428
0.507768190.508216320.499922090.501616570.49990497
0.499990960.499755420.495927520.500361230.49989861
0.504206810.504574790.499937990.506011950.49992461
平均值
0.501926940.501782430.498421440.501143710.49974356
C=CC=CC-HC-CC-H
0.50015210.500316140.497357570.499367630.49998887
0.500009270.500038590.499999050.500442450.49943513
0.503228050.503235620.499971790.500360690.49996014
0.500520490.500555320.499980090.502195630.49658446
0.500352660.501592160.499705420.508318790.48883859
0.50067220.500641280.497435350.50003330.4999749
0.507067080.505243730.49995260.506258730.49995657
0.500946890.500305050.496536930.499893520.49995489
0.50000920.500025040.499997240.499958330.49875061
0.504185140.503688720.499974240.503181370.49996866
0.499390550.501267480.496168160.500112160.49994575
0.49922570.499071620.492796050.498931130.49991508
0.500137460.500168450.499999960.500136330.49999983
0.500135410.500781410.497943110.500239010.49998276
0.50054090.500541530.499983360.501649690.4975849
0.499964510.500125180.499996370.500660120.49903571
0.500710920.500735890.499999170.500684320.49999856
0.500956940.500482090.499999480.500546760.49999914
0.500795630.500839010.49929160.500260440.49990923
0.499861630.500223630.498442790.500140420.49998949
0.503806330.502858860.499977280.502818390.49997673
0.500531520.500603980.499132280.500206720.49999273
0.500655690.500434450.498210350.500073660.49996061
0.500298740.500002620.498019160.499909330.49998446
0.500513880.500557110.499998940.500528840.4999984
0.500078850.500275650.497016140.50035520.4999788
0.507383410.507053680.499873150.50682240.49989591
0.50093040.501262810.499861780.506624520.49589393
0.500830840.501040940.499998920.500936150.49999801
0.507158080.505582160.499894140.501052070.49982704
0.500582540.500766740.499819740.500090110.49480604
0.503838280.504989340.499964130.50252240.49996152
0.500336830.500558860.495890640.500505160.49995448
0.50034480.499861790.496962360.499764090.49996593
0.500248650.500289840.499997180.500936780.49898341
0.500031650.500036260.499998160.500874380.4990637
0.499793520.500453020.498731340.50018450.49998637
0.502102880.502222080.499993120.502606170.49999014
0.501386730.5011850.49989790.505027960.49327495
0.500201750.500129930.499926990.504169120.49532263
0.501750920.499253650.499916860.506136750.49457721
0.499827710.499787760.497367990.500005730.49998752
0.505846050.504521420.499930830.505568730.49990704
0.499392010.499944150.492502250.499478070.4998764
0.501795660.501500280.499993490.501704490.49999339
0.500519630.5017330.495430150.499822470.49992937
0.500813250.500514720.499948250.503965330.49582887
0.500748320.500390840.497808650.500053660.49998358
0.500450790.500316230.499138260.500218690.49999283
0.500967220.501269050.499996980.501466820.49999488
0.5000480.499822490.499993890.501078880.49857825
0.500149850.500293190.499990420.501249450.49831404
0.500703090.500777150.488642610.499718190.49988603
0.501309420.501299880.499997550.499979340.49999553
0.502465860.501987370.499987620.500397180.49998057
0.499966720.500056370.498593780.500116360.49999431
0.500441850.50049650.4999990.500017460.49999809
0.502025350.502018210.499983820.501210340.49998479
0.500299150.501950840.485028730.50088870.49902743
0.499944520.4999740.499995510.501282620.49847256
0.500359270.50078350.493786110.499207380.49994071
0.499814490.501063930.499797850.500033820.49105004
0.501121810.501563940.49993320.502164330.49606939
0.505347840.50607250.499936980.505775330.49990411
0.499924990.500974070.495561460.500762150.49993683
平均值
0.501168490.501206280.498491630.501410480.49888912
C=CC=CC-NH2C-CC-H
0.500025840.500251370.499564980.500770760.49998462
0.500033490.500017380.499815060.500206750.49999858
0.501353980.501722690.508160790.503321230.49768466
0.500488610.499610760.499178430.499372930.49998077
0.501416610.501232650.497927880.501809380.49969682
0.499975190.500250840.499806160.500538660.49996901
0.504918240.504968340.503027110.504672790.49994859
0.500449490.499919470.496688750.499749690.49995692
0.49976050.499874850.500509520.500314330.49884818
0.500270650.500428610.499233140.49996140.49996159
0.500384120.500474110.498087710.50079820.49993688
0.500493590.499244450.498805640.500865220.49991942
0.500035380.500160750.500112430.500079460.49999975
0.499754920.500556820.499440720.499396550.49998141
0.500657030.500671070.499109510.500523080.49997455
0.499836640.500062170.499803940.50019670.499996
0.500141630.500173430.499660730.500102940.49999828
0.500115020.500112820.499847910.500024570.49999889
0.500068370.50001390.499621960.499656680.49999517
0.500014850.499962690.499261430.500166170.49999214
0.500194770.500284660.499325080.49993350.49997816
0.500133710.499952160.49969530.500034010.4999948
0.499919690.499667910.500983610.496846770.49996672
0.4999940.499805210.499935310.49958630.49998423
0.500176270.500029770.499705030.499988650.49999817
0.500000840.499724540.499645090.499765410.49997646
0.500514310.499819140.497453350.499843080.4999061
0.501038540.501437310.500317330.498476940.49989707
0.500193290.500122290.500044630.499840620.49999832
0.501410390.501311050.506937850.500767670.49529645
0.502182980.501533180.515679560.508931370.49336642
0.501261970.50100390.500060680.50066670.49996063
0.500067540.498592890.49810220.499690990.4999585
0.500415350.500635280.495461420.49976660.49995489
0.500040580.500002570.499867360.499969050.49999551
0.500215510.500324770.499813710.500518350.49999749
0.500004690.499933510.499574030.500265560.49999011
0.499103190.500490610.499942520.499827420.49999083
0.500619610.50004790.497967650.500596990.49986888
0.499616990.500159450.49914170.500574190.49994564
0.502167070.500984790.497953760.496523920.49991
0.500250380.5002660.499614140.499412140.49998917
0.501552730.502393120.499490630.500233210.49993513
0.498966180.499376540.498001220.499084780.49992027
0.499203640.499829230.499991950.500237070.49999201
0.500400130.499741210.498123320.500449020.49991314
0.498603120.498926910.499985010.501298130.49993232
0.50302130.502300620.502882130.499344360.49997704
0.499637670.499285760.499657690.500536540.49999395
0.500282260.500152980.500149090.499905280.49999535
0.49995860.500120030.499791030.500462230.49999278
0.500384880.499875080.49951760.500219790.49998946
0.500853390.500326550.497649180.500907330.49985339
0.500337020.499863240.500512510.499264120.49947885
0.496657190.49760040.499657360.500191070.49524776
0.499938560.500125490.499616230.500237910.49999485
0.500146960.500084110.500314950.50060310.49909086
0.496613150.496982360.500176230.500563840.49401189
0.499603670.501634490.499353050.498027130.49943816
0.500456040.500129950.499966810.49947380.49999392
0.500380010.500530340.499445180.501146560.49994932
0.501460730.501158360.504986420.508876140.49266941
0.498808720.499936250.495805850.492921040.49994215
0.501749980.501087860.49900670.500373790.49993571
0.500140760.5001420.494775930.500436260.49991583
平均值
0.500290350.500268320.499903710.500294560.49942939
N-HN-HC-NH2迭代次数
0.499965010.499981630.499564989779257
0.499998090.499999290.49981506126424250
0.499979620.499987890.50816084536882
0.499959690.49996990.499178435413908
0.499425250.499642950.49792788467649
0.499971120.499933470.499806164837579
0.49991820.499816370.503027112455036
0.499953010.499922150.496688752887158
0.499992580.499996030.5005095241807771
0.499962610.49982810.499233144252480
0.499278180.499468150.498087712200935
0.499864290.499867110.498805641505381
0.499999710.499999730.500112431796670526
0.499960640.500004530.499440729177831
0.499945430.500004350.499109516996572
0.499968610.499972080.499803943.78E+07
0.499983360.499993640.499660731.23E+08
0.49999830.499994520.499847911.83E+08
0.499996640.499984230.499621963.51E+07
0.499983770.500005110.499261431.57E+07
0.499777650.499677440.499325085322603
0.499993120.499986640.49969532.96E+07
0.499964430.500018610.500983614562593
0.499989170.499959640.499935311.06E+07
0.499998490.499997020.499705031.03E+08
0.499966010.499936140.499645095814019
0.499899540.499594810.497453351284900
0.499808260.499970320.500317331185889
0.499997910.499990120.500044639.06E+07
0.499829390.500024450.506937851048608
0.49981280.500213270.51567957927503
0.499908590.500008290.500060682761084
0.499878660.499752460.49810222645480
0.499925140.499983020.495461423575373
0.499994360.499987670.499867363.87E+07
0.499985130.499974760.499813716.66E+07
0.499909390.499918090.499574031.35E+07
0.499978470.499994910.499942521.45E+07
0.49786080.499401040.497967651200698
0.499874420.499963460.49914171863351
0.499825450.499922840.497953761401443
0.499883140.499839990.499614141.10E+07
0.499905480.499941520.499490631688622
0.499717620.499858460.498001211261850
0.499991110.499962510.499991952.00E+07
0.499883750.49999970.498123321804428
0.499917630.499989410.499985012334503
0.499977670.499985520.502882138044071
0.499932250.49997440.499657692.63E+07
0.499999010.499944120.500149093.69E+07
0.499986530.500000490.499791031.68E+07
0.499954850.499934380.49951761.56E+07
0.499628650.499949170.49764918870000
0.499957790.499948910.500512513.93E+07
0.499978680.499947830.499657368039356
0.499990280.499996690.499616232.60E+07
0.499997460.499999070.500314951.05E+08
0.49998140.499963930.500176238251056
0.499672980.499471620.49935304206178
0.499995880.499998290.499966812.61E+07
0.499891410.500005410.499445182348088
0.49970630.499914820.50498643696598
0.499930410.500026550.495805851828905
0.499765020.499849520.49900671617250
0.499919160.499996070.494775931930783
平均
0.499874550.49992530.4999037148909319.4
硝基苯

C=CC=CC-HC-CC-H
0.499922470.499983960.499995710.501167270.49882068
0.500959430.500947110.496847140.501065090.49993833
0.49984640.499644770.496596740.500726440.49997767
0.504254580.503668890.499966780.498303970.49996513
0.501057860.500276910.491675150.500431250.49990327
0.502963530.503052120.499977560.500262530.49997449
0.499996250.499930810.498578590.500363740.49999353
0.502364940.503649710.499983170.503653810.49998346
0.500843620.501053280.494409490.500507860.4999149
0.500235560.500424520.499119810.499992460.49999488
0.499802410.499849280.495482140.499996230.49998522
0.499994560.499998820.499674960.499980380.49999927
0.501108350.500761820.499998330.49987320.49999726
0.499903020.499939090.499997530.499959760.49896598
0.509796860.505693230.499961180.500357980.49995728
0.50044380.500405690.497489010.500136580.49997926
0.50200720.503645060.499941740.500661890.49994252
0.500449010.500734640.495091020.499628780.49994184
0.50020050.500061270.49881990.499832210.49999522
0.501015250.500982990.495686880.501558260.49990449
0.500292360.500446150.499999580.499772140.49999922
0.499406780.500219330.493677520.500000710.49987714
0.500907270.500644470.499998410.49992020.49999762
0.500072060.499961390.499280460.49996060.49999888
0.500435210.500408820.499999870.500455650.49999971
0.502729710.502262560.499989240.502585130.49998609
0.500279850.500807310.499974570.502606040.49534901
0.500435480.500455890.499946060.501470210.49935912
0.50483620.505439420.499905240.500845580.49990789
0.500079630.500187430.498679340.500176360.49999535
0.501412870.500469580.496548480.500455960.4999348
0.502398890.502318590.499996160.503063570.49999277
0.50348230.502692730.499976610.500770090.49997179
0.503423970.502848380.499981520.499255380.49998114
0.501915830.501699270.499995920.501641630.49999381
0.501089970.500736120.499997110.502141830.4999965
0.500767430.501158140.499804230.500300910.4900923
0.502481440.503548710.499971890.503141130.49997443
0.499983470.500109270.499613560.500125470.49999727
0.500295090.500183790.499114360.500065830.49999686
0.498669260.496764710.496159390.500211660.49773808
0.500205640.50020680.499247340.500000070.49999717
0.50016180.500324640.497048840.50066150.49997498
0.50056110.500505170.498751190.500561950.49998909
0.500558790.500445690.496540410.500444270.49997688
0.50074340.500583360.499998370.500164390.49999805
0.500267470.50022030.499999720.500047620.49999945
0.505835210.502663750.49990880.501575040.49991429
0.500055080.500037930.499085160.499977220.49999696
0.500850730.500627880.494454210.499860340.4999038
0.500285880.500404150.499997110.500444990.49808962
平均值
0.501217370.50106050.498567320.500611040.49955127
C=CC=CC-HC-CC-H
0.500274010.499991460.49839470.500058410.49999534
0.503340810.504321780.499960440.50495840.49994032
0.502700520.502052280.499984040.502093990.49998014
0.50049570.500275830.499974980.503400790.49577641
0.500338710.500616110.493306640.50042990.49992359
0.499484240.499843430.499981970.502248750.49703161
0.501915080.502094160.499994430.501673920.49999414
0.500347970.500638440.498018750.50035110.4999851
0.499708490.500398210.492462270.499963040.49993475
0.499927710.499955370.49874050.499905870.49999441
0.50042530.50013270.498251620.499991360.49998609
0.500551040.500504270.49999970.500501670.49999943
0.500224890.500262770.499998160.501237730.49907406
0.500049460.50035470.499997480.500432120.49934914
0.505135410.50451870.499944550.498585210.49996488
0.500123170.500122110.497091150.500220770.49997592
0.499253910.501047410.499957880.503352410.49945761
0.500602890.500406470.493386460.500184620.49994809
0.500771610.500996090.499996360.499951650.49999491
0.50762790.507117690.499856760.507760040.49986997
0.499995290.499896160.499999630.500427710.49944404
0.501212910.501443990.494450890.500572650.49988302
0.499964290.500256650.499998190.50077770.4992558
0.500043150.50005390.499611820.500046550.49999874
0.500227990.500252790.499999920.500169860.49999965
0.500047620.500938750.49800910.500655780.49998243
0.500181780.499695060.496490710.500232550.49996909
0.501154790.501684640.499997820.501741690.49999813
0.500280790.500023260.4998870.505470890.49564488
0.501190420.501202080.499996870.500047330.49999561
0.500180620.499515040.494550590.498681220.49995115
0.501391690.501517350.499994820.500417250.49999431
0.500352980.500621380.499980090.502905360.49695284
0.500154790.49947360.499979390.500385830.4971236
0.500479090.500453780.498834480.500173380.49999304
0.501953530.501583120.499996320.501317850.49999665
0.50207050.500442240.499877550.498074890.49309291
0.50016390.499848230.497438990.500894160.49996633
0.500853470.500815820.499998710.501063650.49999766
0.50102140.501058460.499997690.501776720.49999678
0.501094760.500945080.499995770.500086440.49999306
0.500805230.500807050.49999860.500132970.49999728
0.499484220.50048340.497648430.49998250.49998005
0.501946620.501922880.499990670.501521910.49999239
0.499988890.500574910.497392390.500696470.49997805
0.49858080.498241280.497568330.500089150.49838244
0.500025520.500047650.499999830.500364120.49963015
0.500225220.500165210.499912920.500141370.49494177
0.500013420.499954210.499341760.500344370.49999754
0.500758170.501015810.493945540.501248380.49991037
0.4999320.500183350.49914690.500165010.49999652
平均值
0.500766170.500799360.498692760.500939360.49929828
C=CC=CC-NO2C-CC-H
0.501425570.501032410.501523970.500161590.49999418
0.502705980.503575540.505645570.502883650.49994219
0.501585450.501508640.502303240.502799540.49998043
0.5021570.50206790.499815050.501513380.49996419
0.504793450.502950750.505339170.504564620.49987546
0.5008220.501033580.498931190.501270660.49997069
0.500110630.500275750.501663870.500327070.49999494
0.50139880.501666510.506226610.500319870.49997871
0.499161420.500578870.498988030.499606310.49991697
0.500961430.500965540.50084890.500859560.49999529
0.499763950.500059580.499116320.499893990.49998564
0.500146710.500173380.498912490.500051630.49999921
0.500663920.501022760.500635250.501192450.49999718
0.500822640.500851550.500736190.499988220.49999676
0.499795880.499626460.503014480.504124530.49365215
0.502103680.50233420.488429450.500102070.49997298
0.49940930.500183490.498712560.500323880.49994547
0.504001770.503405840.503977790.503052950.49992896
0.499121080.499687450.501508290.500932670.4980052
0.501472490.498988780.497489670.500551930.49863171
0.500374890.500218440.500587380.500250420.49999918
0.500515920.499638890.49541590.499906030.49987356
0.500110330.500129550.499858120.499743350.4999967
0.500343370.500139040.500959840.500123920.499999
0.50017080.500113950.500280250.500010330.49999956
0.50151450.501100060.501789140.502216020.49998353
0.500736440.501538370.499947820.497733560.49997965
0.500964290.501614740.499842440.500419690.4999972
0.501290960.501788410.491851570.499309920.49990041
0.499769070.499452140.500876240.500793420.49846356
0.500152390.499899410.499019730.500333350.49992493
0.500148020.500207510.501161430.501103950.49898046
0.500925240.501834550.506120560.50162080.49997005
0.499875520.500317560.502663330.502513270.49712808
0.500252030.49995610.499272580.500411160.49999227
0.500422940.50059390.499093110.499680780.4999958
0.499342960.498287410.504766150.499865380.49320919
0.502504160.503056710.503193070.503314050.49997697
0.500172480.500567320.501084830.500446150.49999738
0.500876640.501286760.50103180.500545140.49997529
0.499882530.499848740.500809870.499873150.49841336
0.499940440.500035850.500503870.50046460.49919369
0.50074130.500375590.499083310.499924620.49997766
0.500121240.500249240.506396250.502810030.49999463
0.501409490.502633870.506051840.501362610.49997673
0.500051660.499992720.499756490.50.49999784
0.500207390.500188150.500253450.499918830.49999944
0.499818390.50140450.505221450.504401020.49446565
0.500754950.500768050.500869220.500668770.4999971
0.506282710.508881140.500512390.507123230.49984158
0.500943430.501353290.501940580.49869960.49999555
平均值
0.500843910.500969820.500863370.50098250.49939067
N=ON=ON=ON=OC-NO2迭代次数
0.500445340.500510230.50033380.500348550.5015239726037386
0.501196630.501316430.501222880.501859940.505645572312664
0.500517030.500699380.500237960.50028550.502303245813943
0.501121250.501626180.508193330.507957670.499815054638878
0.501482640.501040670.501675860.50168270.505339171298828
0.508629920.507768560.49972430.499476120.498931195107957
0.499960380.50021230.500359440.500131840.5016638723134208
0.500559150.500789020.500778650.500558990.506226618021279
0.500781380.500775560.501138690.501213950.498988031955907
0.500447490.500492260.499831960.499898770.500848931256213
0.500771660.501005580.499834620.499935990.499116328061280
0.49974930.499349590.500212290.500150280.49891249327880931
0.500425430.500458470.500156710.500014020.5006352553969471
0.500055770.500115830.500063280.500259990.5007361943202333
0.501271950.501555550.500830590.501173070.503014482832165
0.501760740.501761470.507854290.505565240.488429456496637
0.499935090.500098810.501056860.501155880.498712562920200
0.500882490.50041090.500713280.500650410.503977792175557
0.500254990.500215790.500223640.500198770.5015082927492413
0.503104630.502100490.498074170.499065040.497489671116040
0.500093240.500073710.500048440.500037770.50058738327807234
0.50145390.50188320.500771350.500913330.49541591265863
0.500208710.50036990.500253110.500153160.4998581265278715
0.499954110.500002690.500090490.500114020.50095984191192248
0.500018930.500037760.49998460.500040450.500280251204561291
0.499665150.500365550.500329990.500308830.501789148474608
0.505436280.504791870.500705360.501343360.499947825454760
0.50009110.499936220.500241250.500087450.4998424456342765
0.499219960.498188870.502498010.502279290.491851571290966
0.500165830.500245060.500064760.499984560.5008762429170277
0.501402380.500825260.498524970.498648830.499019732124630
0.500241020.500191120.500251850.500191790.5011614323945569
0.500776340.500906860.500492090.500455720.506120565797620
0.500487280.500876030.501012010.50040540.502663336675951
0.500171260.500109530.500232150.49988520.4992725821477719
0.50035930.500360420.500362850.500265940.4990931141233250
0.502315210.502036360.501767250.50153960.50476616742675
0.500331320.50060010.500405110.500752740.503193074986732
0.500254710.500125140.499782570.499731790.5010848374751094
0.500158410.500143920.500176680.500310970.501031843464387
0.500417010.500430770.500090710.500091650.5008098722768128
0.500119090.500114180.500151020.500102270.5005038762758273
0.500923710.500421490.500799440.50060050.499083316696018
0.500541180.500398910.499722370.499866290.5063962515867275
0.500435270.500502830.500385890.500396980.506051845163625
0.500125560.500067260.499701940.499801820.4997564996111946
0.500057760.499985080.500019340.499984880.50025345527219042
0.50153010.501365690.500351460.500967880.505221451642142
0.500270040.500268620.500211120.500181950.5008692263705433
0.502653610.501386870.498290690.497135930.500512391125908
0.500300780.500403470.500115770.500145340.5019405846022568
平均
0.500853560.500778780.500595120.500555070.5008633769624372.6
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