10551 lines
752 KiB
Plaintext
10551 lines
752 KiB
Plaintext
$grad cartesian gradients
|
|
cycle = 1 UFF energy = 0.7930176592 |dE/dxyz| = 0.753068
|
|
-5.97625209223677 -5.11143990348173 -5.01691825895876 c
|
|
-5.35435682793226 -6.99996209184811 -4.44440172747917 h
|
|
-3.89235395358054 -3.73245761143562 -6.39594004628105 c
|
|
-3.77100046564196 -1.25600156093450 -6.49515085723016 n
|
|
-1.62357823816571 -0.68105673137415 -7.86500974047931 c
|
|
-0.41491771836704 -2.86872842472734 -8.62180593936906 c
|
|
-1.90765831107844 -4.81963330732947 -7.69176550676736 n
|
|
-1.27724246061336 -7.51354222264049 -7.83673282348987 c
|
|
-0.85009556854997 -7.96384959818853 -9.81059202045556 h
|
|
-2.98445733180400 -8.56580655103758 -7.34926171586728 h
|
|
1.96418871245326 -3.27981434541472 -10.07624329514777 c
|
|
2.75157031777637 -1.43658435711089 -10.56098715001538 h
|
|
1.61451322190626 -4.33787144029955 -11.82896522826227 h
|
|
3.35195558540070 -4.34982131247347 -8.97074972795740 h
|
|
-0.79851379299933 1.97399015498669 -8.20992746754154 c
|
|
1.07894952906479 2.59689453304616 -9.45044669124192 o
|
|
-6.48666712072918 -3.74594061842115 -2.69361185036293 n
|
|
-6.62532237422263 -1.83629715004011 -2.79340658668710 h
|
|
-8.40905244550642 -5.37579784960859 -6.64689851131746 c
|
|
-9.01663190051864 -3.44334992214635 -7.11025822526534 h
|
|
-10.50501780832942 -6.69057971985173 -5.13571249079558 c
|
|
-9.91962562784341 -8.59975850457668 -4.57489619866775 h
|
|
-12.22874718516796 -6.85505146690959 -6.27353454780429 h
|
|
-10.96151611566140 -5.64037916136437 -3.41476384596158 h
|
|
-7.88893688585607 -6.78659084651263 -9.12762080753619 c
|
|
-7.29949577815773 -8.74340660348582 -8.76001767413911 h
|
|
-6.41554784463587 -5.86681994160749 -10.25488269696910 h
|
|
-9.60559509647796 -6.87002565678657 -10.28252050858039 h
|
|
-1.79780720816550 6.34411808653892 -6.83581046439716 c
|
|
0.10431288253529 6.60244005842474 -7.61456811554024 h
|
|
-1.87313754997333 7.07648655159931 -4.07729408027414 c
|
|
-3.52407051877563 6.13062287516913 -2.48487667014926 n
|
|
-3.00291768845093 7.20335728395547 -0.16219594987603 c
|
|
-0.99745962492681 8.86245934985762 -0.35649211065354 c
|
|
-0.29823128705884 8.77955574159963 -2.88726814987185 n
|
|
1.92674397810274 10.03076268938977 -3.95559363861756 c
|
|
1.82167482716907 12.04611687072659 -3.49521666839782 h
|
|
1.78736760511699 9.88702974177726 -6.01019705378918 h
|
|
0.29412925854219 10.46747235157602 1.56756656661437 c
|
|
-0.64051076746695 10.17784668835373 3.38266609170406 h
|
|
0.19642115781395 12.48155625900631 1.07240257287741 h
|
|
2.29799844033377 9.97036704218275 1.74630404522199 h
|
|
-4.43141212798694 6.45059470549637 2.12527029082872 c
|
|
-3.95247407871739 7.24019409340904 4.27169984516736 o
|
|
-2.32374652581218 3.65490910909301 -6.98871557574086 n
|
|
-3.67225225965018 2.94298143366681 -5.82678344786572 h
|
|
-3.68803997662737 7.90851312578447 -8.45802167467834 c
|
|
-5.57538675533910 7.54870378987726 -7.66613458430920 h
|
|
-3.63448929541888 7.02055065806590 -11.21732437384525 c
|
|
-4.96999390243524 8.11910004863575 -12.35857609481254 h
|
|
-4.13937725291783 5.02250447838018 -11.37279970170229 h
|
|
-1.74167194852507 7.25510648924148 -12.03159167977877 h
|
|
-3.14947823327608 10.75375924666673 -8.28134645419953 c
|
|
-1.27620726863776 11.20424633517001 -9.05538999453151 h
|
|
-3.22784158552719 11.44487253360225 -6.33092439662434 h
|
|
-4.54064850298885 11.82087890116704 -9.38359082627701 h
|
|
-7.83788687923923 3.55953066274139 3.54020235488162 c
|
|
-7.13848714321100 4.28111805124105 5.34956599424017 h
|
|
-7.39330499592861 0.74482988609848 3.33407594159440 c
|
|
-7.12057783070442 -0.40635669206722 1.15258044016132 n
|
|
-6.73358535129348 -2.92925295125662 1.69738111434033 c
|
|
-6.78485721175832 -3.32261116211880 4.27633968974144 c
|
|
-7.23702199912238 -0.94888326981792 5.31078144406144 n
|
|
-7.23061526061405 -0.35899977723188 8.01791693052175 c
|
|
-8.61147650735409 -1.58764944211899 8.94980986165151 h
|
|
-7.92970621539217 1.57226839420560 8.21963026637084 h
|
|
-6.43517548511509 -5.66260517527630 5.80914833462102 c
|
|
-6.20375811110100 -7.25248865162959 4.51610001565960 h
|
|
-8.06575043428780 -6.02166731347057 7.04256162114391 h
|
|
-4.76103989193538 -5.53008661842679 7.02272327620088 h
|
|
-6.25234882812851 -4.78067924871662 -0.34586693649878 c
|
|
-5.71261885608186 -7.02315848012928 0.03228351433638 o
|
|
-6.33510598261119 4.79265236452197 1.60452677518441 n
|
|
-6.35929372122168 4.03045476142660 -0.15450778807700 h
|
|
-10.67821347607975 4.27526556940750 3.27237581643784 c
|
|
-11.26218061408895 3.64256541799300 1.38131515895716 h
|
|
-11.01405314777221 7.14967337705462 3.45423606748007 c
|
|
-13.00531917906574 7.66750784828996 3.21025522721672 h
|
|
-9.90598293899965 8.12774724644722 2.00940211093606 h
|
|
-10.39304662166800 7.84469612941385 5.30758837381470 h
|
|
-12.33327549648240 2.92250738485268 5.23310255061565 c
|
|
-11.83573120370845 3.51152122547236 7.16054799505892 h
|
|
-12.15721292521587 0.86278999282024 5.11839617434949 h
|
|
-14.32722720655599 3.40117539225784 4.94220340095241 h
|
|
-4.65403925192129 -0.65021810163897 9.24171547945313 c
|
|
-2.55476970295494 0.54094846745713 8.19329749962692 c
|
|
-4.37799788500525 -2.20644347686682 11.38568177577755 c
|
|
-0.14538513517049 0.09939430335661 9.21816816902908 c
|
|
-2.74821813258925 1.74660243297838 6.54126338740699 h
|
|
-2.02271258592566 -2.64019911916214 12.46633470397853 c
|
|
-6.03491448263471 -3.12593375744123 12.18124381655732 h
|
|
2.27108817328364 0.95232502802375 8.31770176143444 c
|
|
0.08781311675122 -1.51986723340375 11.34511124543063 c
|
|
-1.82890983264144 -3.86907422837691 14.09859982420450 h
|
|
4.25792657624783 0.01906979332479 9.65745730738672 c
|
|
2.49247658173789 2.14102210300939 6.66307078756270 h
|
|
7.02934544348835 0.24608826284674 9.02919366601438 c
|
|
7.50341234570516 2.24346037722085 8.74797879586434 h
|
|
8.17705398070648 -0.40138557850206 10.63223851796538 h
|
|
0.90967617687588 -8.27507861056197 -6.14608952767635 c
|
|
0.84952052488773 -7.72761380048082 -3.57200928028728 c
|
|
3.03203912404915 -9.48723304500774 -7.20603313615964 c
|
|
2.94613746528135 -8.32170136679469 -2.05600370223609 c
|
|
-0.77893566334480 -6.80561925483511 -2.72374315560656 h
|
|
5.11600623770923 -10.13253502411201 -5.74108455671198 c
|
|
3.05417197446274 -9.89537855183235 -9.22017316845607 h
|
|
3.34966013506708 -7.78653829589339 0.57586285851571 c
|
|
5.07564754566181 -9.50803609514161 -3.17734678044820 c
|
|
6.74492181836466 -11.05418885213595 -6.58345870428297 h
|
|
5.67062857449131 -8.48874710981815 1.43088966740944 c
|
|
1.96431173362451 -6.84151139019485 1.75038075140847 h
|
|
4.39535558645364 8.91753976437068 -3.00871990356935 c
|
|
4.70882921552772 6.30953515344405 -2.92738533491949 c
|
|
6.33853545759715 10.52594369066193 -2.15205224547443 c
|
|
6.93912065824634 5.28158234071915 -1.92614625772691 c
|
|
3.21778238434923 5.05411997452859 -3.57226477126045 h
|
|
8.58522669958740 9.55992173865441 -1.18784291877358 c
|
|
6.06301584406640 12.56153211456661 -2.21694355115159 h
|
|
7.57596365626197 2.67370642014218 -1.52894755644487 c
|
|
8.86045246070449 6.93661393653106 -1.05560819878923 c
|
|
10.06252879671097 10.81571637457736 -0.51533398561631 h
|
|
9.87828087669984 2.33165200611649 -0.44119341538174 c
|
|
6.29724154008656 1.14338200923688 -2.00073469305497 h
|
|
11.09067077102176 -0.12128829238700 0.35229559583025 c
|
|
6.81964933753611 -7.91120900908564 3.97429399048337 c
|
|
7.74085416663088 -1.23951445631552 6.66444480743392 c
|
|
7.02054593375057 -3.78187470570103 6.40376937062221 c
|
|
9.03974684160348 -0.07146452905779 4.69323576239699 c
|
|
7.62331905931641 -5.15179576093996 4.23627314935416 c
|
|
5.93935689024570 -4.68049485086385 7.90266442340319 h
|
|
9.66711229614486 -1.41335546554023 2.49207010164670 c
|
|
9.53301808564574 1.91944094248959 4.83495898626718 h
|
|
8.94472045123042 -3.93681543003507 2.28035293359534 c
|
|
9.37923557445855 -4.96665286663230 0.55784469778387 h
|
|
11.18092050064873 -1.39526133781785 -1.28019118927111 h
|
|
13.05483491703529 0.21833668972225 0.92877941835322 h
|
|
8.45397236952079 -9.14475476541045 4.31469281544403 h
|
|
5.43969100194236 -8.35958980884121 5.45298050097188 h
|
|
1.61725408068939 -1.27233729849023 -2.12121134806790 cl
|
|
1.47322822552629 2.67669653380224 1.77169194889947 cl
|
|
-0.05731671641871 -2.47103385930803 3.00551889647285 cl
|
|
3.26455575175474 -1.93211306799149 12.15765153065131 s
|
|
7.48628330111884 -9.92923696392788 -0.95454753492863 s
|
|
11.39374693794010 5.21924877936285 0.19394599452509 s
|
|
2.01356933500430 -0.58587047017024 1.15227732808960 c
|
|
3.95652281695710 -1.03218844487915 1.67082706066625 h
|
|
-.89800114419440D-02 0.17397173125709D-01 -.70873743814081D-02
|
|
-.75096902156549D-02 0.10314628775360D-01 0.11901134210038D-01
|
|
0.31459000541258D-01 0.77126713230393D-01 -.27741820488088D-01
|
|
0.36059186176862D-01 -.69794421626292D-01 -.11088953073573D-01
|
|
-.12119328953471D+00 -.93483306152225D-01 0.63064307108354D-01
|
|
0.21605095295721D-01 -.52998660421252D-01 -.15388312290731D-01
|
|
-.30661921730560D-01 0.67558223857081D-01 0.24122673815721D-01
|
|
0.66652864411899D-02 -.23457863669179D-02 -.45539590704573D-02
|
|
-.16059845996276D-03 0.49235212551681D-02 0.90700781201457D-02
|
|
-.28428326402824D-02 0.18157129636243D-01 0.34776304811455D-03
|
|
-.16329311328107D-02 -.11207869950563D-01 0.53192559091528D-02
|
|
-.91692293859184D-02 -.42985940833364D-02 0.39960093473567D-02
|
|
0.54316098583061D-02 0.12102544472682D-02 0.38380841680311D-02
|
|
-.26139662982999D-02 -.31070396194367D-04 -.83568585571598D-02
|
|
0.13490301774206D+00 0.22269558992430D+00 -.83133046253911D-01
|
|
-.11575048179940D+00 -.45663686763231D-01 0.76867464478743D-01
|
|
0.30506166405723D-01 0.42570787666993D-02 0.72842753382974D-01
|
|
-.31725471246372D-02 -.24632788612005D-01 0.20929399655973D-01
|
|
-.13174833374357D-01 -.64479813539060D-02 -.10327569455387D-01
|
|
0.63668049484038D-02 -.10340369573955D-01 0.25960662388333D-02
|
|
-.45318510666312D-02 0.37630342627028D-02 0.12832866699917D-01
|
|
-.28344596485639D-02 0.72674237942801D-02 -.23745785329021D-02
|
|
0.69088920281556D-02 -.12919382548597D-03 0.41895518077383D-02
|
|
0.26948131715674D-02 -.56713688231062D-02 -.75792437681920D-02
|
|
0.73374789558213D-02 0.60449684271592D-02 -.98118750305145D-02
|
|
-.18075524303457D-02 0.63099990579101D-02 -.20530190977495D-02
|
|
-.53344758255290D-02 -.53643839007096D-02 0.49798271991388D-02
|
|
0.73810707345159D-02 -.78149246670993D-03 0.49176458207371D-02
|
|
-.19510013249297D-01 -.73168408428924D-03 0.56884860628817D-02
|
|
-.81553398428436D-02 -.13105428202288D-01 -.34859393154547D-02
|
|
-.43208126655311D-01 -.82536110982903D-02 0.77155964834813D-01
|
|
0.65711045071876D-01 0.39352007978949D-01 -.10462641116005D-01
|
|
0.79226868353181D-02 -.22735405840226D-01 -.16360427706520D+00
|
|
0.41566771364301D-01 0.40667454863755D-01 -.12296699772670D-01
|
|
-.52386486597943D-01 -.55811245913116D-01 0.10855532960094D-01
|
|
0.56287184899214D-03 0.71279114289604D-02 0.29600646514594D-02
|
|
-.23645647943044D-03 -.97740874737624D-02 -.31778865764087D-03
|
|
-.15462700993700D-01 -.76581222247364D-02 0.76063605464742D-02
|
|
0.85195643167250D-02 0.69521785814862D-04 -.92942662033593D-02
|
|
-.12778064423873D-02 -.22966060065565D-02 -.10515214755849D-01
|
|
0.40957263203406D-02 -.39153243230135D-02 0.39413983529643D-02
|
|
-.45892529324587D-02 0.75192471276782D-02 -.10364805271122D-03
|
|
-.92497330835061D-01 -.15393264386500D-01 0.25515253764863D+00
|
|
-.21744956329027D-01 -.48859446398259D-01 -.13588655463076D+00
|
|
0.41754095248969D-01 -.69266607927866D-01 0.82496642181772D-02
|
|
0.20048124118879D-01 -.38421865422028D-02 -.22230748531939D-01
|
|
-.68926083317270D-02 0.13120489397709D-01 -.11742663459672D-01
|
|
0.12060072798449D-01 0.18209812014650D-02 -.18419309453657D-02
|
|
-.90713441153986D-03 -.13562165486383D-01 -.44681313970491D-02
|
|
0.56548023581140D-02 -.35984577376487D-02 0.43993085166182D-02
|
|
0.34230079057934D-02 0.92644488762069D-02 0.53455707448172D-03
|
|
-.78910011721949D-02 -.76900258509419D-03 0.26460208139394D-02
|
|
-.24024700561430D-02 0.64900997391504D-02 0.11855098732582D-01
|
|
-.61500354134233D-02 -.71317176347216D-03 0.29362033946415D-02
|
|
0.20130343472842D-02 -.22841896556928D-02 -.85204631350613D-02
|
|
0.67463949892105D-02 -.40452905362377D-02 0.39505909580195D-02
|
|
-.10404520329010D-01 -.42715112045553D-02 -.17189083386345D-01
|
|
0.47454451468324D-02 0.81133506361233D-02 -.14412911357853D-01
|
|
0.71862230174402D-02 -.70338420735809D-01 -.52369220085683D-01
|
|
0.71423111125573D-02 -.39937617195456D-02 0.75982173046473D-01
|
|
-.37720616944070D-01 0.15788332172648D+00 0.28125789872276D-01
|
|
-.97702628253149D-02 -.31667299174126D-02 0.58405100926312D-01
|
|
0.75252273238631D-02 0.95449322520421D-02 -.77417163522802D-01
|
|
-.53693396718845D-03 -.63851219585268D-02 0.48073367619000D-02
|
|
0.73947729531095D-02 0.36925064890241D-02 -.52637895518827D-02
|
|
-.79342827620864D-03 -.46926809966055D-02 -.19121520849898D-01
|
|
0.21038395198895D-02 0.85057238966568D-02 0.80838233986732D-02
|
|
-.24679448884068D-02 0.10435012705269D-01 -.26145988918670D-03
|
|
0.68923128918281D-02 -.16244399566242D-02 0.12126190022268D-03
|
|
-.84705311416061D-02 -.38816066003483D-02 0.99470432666097D-03
|
|
0.48925356623773D-01 -.22899912786504D+00 -.13535647612587D+00
|
|
-.29711137189343D-01 0.14163607069258D+00 -.16641648558953D-01
|
|
0.79678222792932D-01 0.16636595171717D-01 -.83305837410327D-02
|
|
0.12022225826993D-01 0.24928248273351D-01 0.16644860405002D-01
|
|
-.16822306059576D-01 0.48116096957910D-02 0.36036419073469D-02
|
|
0.52923573871281D-02 0.14632333206117D-02 0.11120060421504D-01
|
|
0.71844838273627D-02 0.98559070875427D-02 -.77836838498419D-02
|
|
0.76407830348647D-02 -.19464205600348D-02 0.18509535302790D-02
|
|
-.45545924121620D-02 -.45723425776703D-02 0.76385205823928D-02
|
|
-.29474369159286D-02 -.24732579602904D-02 -.70160806216955D-02
|
|
-.22499885411527D-02 -.13339811995086D-01 -.11065006950176D-02
|
|
-.21287627187099D-02 -.26333584846859D-02 -.60054838225051D-02
|
|
-.24565225539589D-03 0.87877789327653D-02 0.22390588584375D-02
|
|
0.83500798874919D-02 -.15030335342697D-02 0.22036152340806D-02
|
|
-.29154445866586D-01 0.11038419348668D-01 -.12352093175889D-01
|
|
-.29467321150437D-01 0.12740998068146D-01 -.23395529473830D-01
|
|
-.22197058508629D-01 -.18741881247406D-01 0.18512920381293D-01
|
|
-.36836447515930D-01 0.28425001104136D-01 -.31053279475079D-01
|
|
-.83938041636236D-03 0.22135038484467D-02 0.27640890201119D-02
|
|
-.80224750404822D-02 -.28514044981784D-01 0.39637931484872D-01
|
|
-.21833565686373D-02 0.45893830489646D-03 -.20049229443950D-02
|
|
0.64936668870614D-01 0.23045441171408D-01 -.23445209459920D-01
|
|
0.55104437566313D-01 -.44186525615502D-01 0.63411103970310D-01
|
|
-.26280714217865D-02 -.14886483676070D-03 0.10414801980379D-02
|
|
0.25126789308167D-01 -.11236144400895D-01 0.19570169385975D-01
|
|
-.67379294291661D-03 0.16518791398218D-02 -.22320905093226D-02
|
|
0.47918117521708D-02 -.25864555521374D-02 0.20660996845179D-01
|
|
0.20829233197339D-02 -.90070600355190D-02 -.25677902596906D-02
|
|
-.25325731363805D-02 0.44780865239146D-02 -.52803277609633D-02
|
|
-.30233851898363D-01 0.36713299977711D-02 -.14816038755407D-01
|
|
-.35173444218105D-01 0.14654753686069D-01 -.12301423461240D-01
|
|
0.78078561963454D-02 -.92678080042622D-02 -.31890667785448D-01
|
|
-.53573571232177D-01 0.14454480641944D-01 -.99496566916949D-02
|
|
-.10638797220970D-02 -.33258597770336D-02 0.88975119244749D-03
|
|
0.31953108106163D-01 -.23436176768316D-01 -.30333130303508D-01
|
|
-.24074754768094D-02 0.16778896219273D-02 -.11636366468202D-02
|
|
0.10928146667899D-01 0.13492471384494D-01 0.70638313146485D-01
|
|
0.87972985635807D-01 -.34529772897259D-01 0.85104602294571D-02
|
|
-.10272731651259D-02 -.11116326565350D-02 -.24929566952596D-02
|
|
0.30763901382841D-01 -.10895966069167D-01 0.11525249687306D-01
|
|
-.15554057284311D-02 0.10571707361599D-02 0.12172932491339D-02
|
|
-.27057108549117D-01 0.82555152779732D-02 -.15902534164391D-01
|
|
-.36253330575844D-01 0.49449928755420D-02 -.16084252122076D-01
|
|
0.29859995913008D-02 0.34448855906142D-01 0.30970010183222D-02
|
|
-.47487114271716D-01 -.18951991273943D-02 -.28191358142683D-01
|
|
0.11279487112998D-02 0.12901469274154D-02 -.19301285313792D-02
|
|
0.27915148210380D-01 0.39194320847500D-01 0.10730230253708D-01
|
|
-.26132328449378D-02 0.41161509143118D-03 -.41685791203251D-03
|
|
0.19271355933633D-01 -.70328503961623D-01 0.12345547485287D-01
|
|
0.85032212489016D-01 0.11985960220852D-01 0.40022145752947D-01
|
|
-.86934442560221D-03 0.25044017960288D-02 -.76752934375056D-03
|
|
0.29553413157963D-01 -.32523323655488D-02 0.12132563642735D-01
|
|
-.34564760796345D-02 0.62492670721359D-03 0.92590561889209D-03
|
|
0.20612555490642D-01 0.88247768889690D-02 -.15159559039998D-02
|
|
0.10110758356224D-01 -.17162096649208D-01 -.22159464932131D-02
|
|
0.39837660257663D-02 0.26648798853651D-01 0.31159374896087D-01
|
|
-.20618583332811D-01 -.21256323918905D-01 0.20599643235296D-01
|
|
0.49132372284877D-02 0.36352583389826D-01 0.95131561618294D-02
|
|
-.91198509572393D-02 -.38998946178313D-01 0.11545052879304D-01
|
|
-.20059686506254D-02 -.84339453023161D-04 -.50153036576935D-03
|
|
0.24135549271397D-01 0.58941610463851D-02 -.32841007894359D-01
|
|
-.22134588851710D-02 0.13133884845391D-02 -.46255392213990D-03
|
|
0.92364564856698D-02 -.11990677571016D-01 -.34283886783806D-01
|
|
-.14662546177002D-02 0.95550912381542D-03 -.16048756206854D-02
|
|
-.72440374707198D-03 0.28110189125264D-03 0.94649772689332D-02
|
|
-.59016177934991D-02 -.23650409833351D-02 -.37656643032369D-02
|
|
-.62535013325994D-02 0.32868337193248D-02 0.16993962024636D-02
|
|
0.73598870258320D-02 0.50904113721716D-02 -.29289533836982D-02
|
|
0.37126058466001D-02 -.23835156480639D-02 -.41736106594366D-02
|
|
0.31886312507867D-02 0.25186005191703D-02 0.61179996847730D-02
|
|
0.33051674793225D-02 -.52693717243235D-02 0.16451418901708D-02
|
|
-.23379703008624D-01 0.33129915001181D-01 -.47474525955238D-01
|
|
-.55395960781081D-01 0.26379544422960D-01 0.81563308248461D-02
|
|
-.53057451957367D-01 -.23068645683225D-01 -.23639956106477D-01
|
|
0.36534787240689D-02 -.59901283056232D-03 0.15378343963238D-02
|
|
-.10097369118279D-01 0.31211817240803D-02 -.41165668466089D-02
|
|
cycle = 2 UFF energy = 0.6294711148 |dE/dxyz| = 0.372978
|
|
-5.97267472273316 -5.11837041988377 -5.01409485977529 c
|
|
-5.35136519067960 -7.00407113320742 -4.44914278542287 h
|
|
-3.90488628384291 -3.76318260032987 -6.38488853000735 c
|
|
-3.78536537305750 -1.22819753896169 -6.49073334809793 n
|
|
-1.57529843575940 -0.64381576228547 -7.89013268497377 c
|
|
-0.42352454582301 -2.84761533453265 -8.61567569338254 c
|
|
-1.89544351331008 -4.84654649461289 -7.70137526263591 n
|
|
-1.27989771251384 -7.51260773111281 -7.83491866162553 c
|
|
-0.85003159089953 -7.96581098263692 -9.81420526984529 h
|
|
-2.98332483182257 -8.57303981151322 -7.34940025432359 h
|
|
1.96483922365514 -3.27534946333514 -10.07836232851363 c
|
|
2.75522306608174 -1.43487192506317 -10.56257904130280 h
|
|
1.61234943006833 -4.33835356967981 -11.83049420685475 h
|
|
3.35299691183769 -4.34980893495162 -8.96742060403126 h
|
|
-0.85225514341243 1.88527485466288 -8.17680973419192 c
|
|
1.12506107873198 2.61508558786889 -9.48106840314326 o
|
|
-6.49881987020811 -3.74763651200134 -2.72263023705384 n
|
|
-6.62405852579595 -1.82648417960693 -2.80174423709458 h
|
|
-8.40380398369395 -5.37322916559249 -6.64278431477607 c
|
|
-9.01916824626888 -3.43923062641838 -7.11129242085097 h
|
|
-10.50321245363634 -6.69207880079383 -5.14082472325463 c
|
|
-9.91849646341288 -8.60265363009178 -4.57395023719738 h
|
|
-12.23149948228974 -6.85499999993159 -6.27520354065220 h
|
|
-10.96258964908841 -5.63811985668501 -3.41174450064203 h
|
|
-7.89185991926417 -6.78899898216384 -9.12371204831753 c
|
|
-7.29877570302394 -8.74592031945862 -8.75919981238491 h
|
|
-6.41342274810795 -5.86468293059185 -10.25686651203110 h
|
|
-9.60853549555432 -6.86971433342849 -10.28447955243043 h
|
|
-1.79003499909157 6.34440956771869 -6.83807658807580 c
|
|
0.10756172739857 6.60766087128068 -7.61317942098465 h
|
|
-1.85592471727216 7.07977454480829 -4.10803072213768 c
|
|
-3.55024784496392 6.11494620547224 -2.48070866507515 n
|
|
-3.00607385127484 7.21241439351828 -0.09702087128991 c
|
|
-1.01401859049199 8.84625864524165 -0.35159347115334 c
|
|
-0.27736206871004 8.80178928221133 -2.89159267137251 n
|
|
1.92651974669724 10.02792314145208 -3.95677284034590 c
|
|
1.82176902439854 12.05001057650640 -3.49509007084727 h
|
|
1.79352748535054 9.89008050992815 -6.01322720162678 h
|
|
0.29073531748012 10.46744465616405 1.57126912586936 c
|
|
-0.64000172738075 10.17876158788841 3.38685504055281 h
|
|
0.19478954224996 12.48311600777951 1.07083243698609 h
|
|
2.29982666222314 9.96737159774055 1.74634533552382 h
|
|
-4.39456394214288 6.45672692425057 2.02362510776257 c
|
|
-3.94381153478505 7.25965824383227 4.32583300742770 o
|
|
-2.34038011564223 3.68250286578492 -6.99200199663018 n
|
|
-3.68023883609177 2.94451204652316 -5.81792737876662 h
|
|
-3.68529416644599 7.90328631299618 -8.45334374676886 c
|
|
-5.58019112968978 7.54797836512041 -7.66540081379740 h
|
|
-3.63412792004642 7.02595342147300 -11.21554440317358 c
|
|
-4.97224660752762 8.12053356718457 -12.36032864849536 h
|
|
-4.14074087747131 5.01881379746159 -11.37301265334367 h
|
|
-1.73852840832706 7.25541283700216 -12.03264577578153 h
|
|
-3.14852116065232 10.75117378393850 -8.28606917297805 c
|
|
-1.27375727742379 11.20453044159170 -9.05655969064474 h
|
|
-3.22864351854590 11.44578248683199 -6.32753009749977 h
|
|
-4.54333606612279 11.82249042461455 -9.38516462422881 h
|
|
-7.83374202775822 3.56123230577562 3.54704997451984 c
|
|
-7.14037758743360 4.27788593362902 5.35530766950229 h
|
|
-7.39616777346903 0.77285062113863 3.35493828147820 c
|
|
-7.12342311504782 -0.40476569616788 1.12231140203908 n
|
|
-6.71855857926926 -2.99214897137020 1.68617663608276 c
|
|
-6.78096502960471 -3.32134963109448 4.25307283443065 c
|
|
-7.24001982589689 -0.95268568697220 5.34162213971454 n
|
|
-7.23040136208930 -0.35645613452954 8.01600183052029 c
|
|
-8.61442236498685 -1.58912042689346 8.95190679887014 h
|
|
-7.92939013716254 1.57413781875989 8.22724771162615 h
|
|
-6.43601359221413 -5.66599360272661 5.80592797978228 c
|
|
-6.20277495525121 -7.25664565036650 4.51620417350395 h
|
|
-8.06849612677471 -6.02102018490076 7.04251331400905 h
|
|
-4.75766548423209 -5.52854030179158 7.02232701557846 h
|
|
-6.27183923522549 -4.68945280633695 -0.29194494175088 c
|
|
-5.70078282259952 -7.07958207860488 0.03891305221943 o
|
|
-6.36684741703629 4.78602483975812 1.60784543200518 n
|
|
-6.36408301846445 4.02052408865096 -0.16113860546400 h
|
|
-10.67151196962099 4.27334876719625 3.27094023266998 c
|
|
-11.26428893188357 3.64198250935289 1.37688525758261 h
|
|
-11.01691523247102 7.14574707677390 3.45733685564834 c
|
|
-13.00836303979903 7.66828324435684 3.20951786237541 h
|
|
-9.90416852483081 8.12956873175413 2.00635915149655 h
|
|
-10.39187245045396 7.84568140183348 5.31038337168449 h
|
|
-12.33237916795959 2.92782156924138 5.23354334758653 c
|
|
-11.83488316794819 3.51257027717971 7.16294040121786 h
|
|
-12.15711506466273 0.85928920303152 5.11750419988724 h
|
|
-14.33055363006172 3.40177415611946 4.94132554617605 h
|
|
-4.64242498770659 -0.65461547963801 9.24663618603784 c
|
|
-2.54303079853170 0.53587283272891 8.20261758281407 c
|
|
-4.36915523700954 -2.19897726873912 11.37830677884988 c
|
|
-0.13071058995229 0.08807062824245 9.23053887208435 c
|
|
-2.74788374839355 1.74572063887213 6.54016225654210 h
|
|
-2.01951667044840 -2.62883997161519 12.45054413085991 c
|
|
-6.03404469830819 -3.12611658481362 12.18204251823434 h
|
|
2.24521933554490 0.94314440960508 8.32704163565062 c
|
|
0.06586114756525 -1.50226463565326 11.31985014737969 c
|
|
-1.82786288714272 -3.86901492505301 14.09818492946598 h
|
|
4.24791681062829 0.02354593910453 9.64966113389691 c
|
|
2.49274500080855 2.14036404348501 6.66395998604190 h
|
|
7.02743652818907 0.24711862982060 9.02096293930474 c
|
|
7.50258257099824 2.24704852207975 8.74900172714077 h
|
|
8.17806288252830 -0.40316951500022 10.63434204351468 h
|
|
0.92172044435338 -8.27654115925209 -6.14018725844757 c
|
|
0.86353257904782 -7.73345181853440 -3.56710875901003 c
|
|
3.02892870633689 -9.48354102591243 -7.19332884250446 c
|
|
2.96747958284595 -8.32745960202337 -2.05204005490108 c
|
|
-0.77851184530203 -6.80429433120706 -2.72409760602149 h
|
|
5.10327706968717 -10.12319874825154 -5.72900073967029 c
|
|
3.05513104109724 -9.89604697315928 -9.21970961022115 h
|
|
3.34530668642468 -7.79191329524292 0.54772265525759 c
|
|
5.04060172439649 -9.49428046049373 -3.18073709471265 c
|
|
6.74533105344376 -11.05374601074422 -6.58246558447315 h
|
|
5.65837315106223 -8.48440648096927 1.42629835068124 c
|
|
1.96493136101080 -6.84193253557714 1.74989581797887 h
|
|
4.40613433385337 8.91425101259314 -3.00238480688071 c
|
|
4.72327146429819 6.30756521534064 -2.92097784720059 c
|
|
6.33734592416005 10.51222029093693 -2.15328599857900 c
|
|
6.95803811236188 5.28233733169054 -1.91491565902033 c
|
|
3.21733304312650 5.05360601836014 -3.57149586545328 h
|
|
8.57410613470370 9.54430788682126 -1.19211752340237 c
|
|
6.06405687831739 12.56136813935513 -2.21677748735629 h
|
|
7.56828652116522 2.70172320463441 -1.53386565542111 c
|
|
8.82657815600575 6.93183908642728 -1.07155183144618 c
|
|
10.06287511767686 10.81471869537975 -0.51502822475117 h
|
|
9.86650767578107 2.33294763861043 -0.44602666792899 c
|
|
6.29861849736520 1.14313305702130 -2.00110354631820 h
|
|
11.08245934190718 -0.12480382106119 0.35289950757968 c
|
|
6.81562151208892 -7.90437214016094 3.97517675766665 c
|
|
7.73926715271868 -1.25013054527522 6.65203183911808 c
|
|
7.02875976417821 -3.77340681838954 6.39556308536616 c
|
|
9.03778955400548 -0.08594631719769 4.68944600389207 c
|
|
7.62695213672425 -5.13625974056481 4.23167394362319 c
|
|
5.94015600850099 -4.68046125253392 7.90286421818600 h
|
|
9.65749741107767 -1.41570352401577 2.50515298253929 c
|
|
9.53389986183996 1.91891772757596 4.83514325399396 h
|
|
8.94104092164776 -3.93203870067927 2.29401061452798 c
|
|
9.37981968669357 -4.96703351305152 0.55848403250406 h
|
|
11.18120908155866 -1.39537332045169 -1.28396175473788 h
|
|
13.05718594605712 0.21927885171650 0.93027954702525 h
|
|
8.45646357848000 -9.14606414221770 4.31401582653499 h
|
|
5.43675904182556 -8.36161767734910 5.45414730889635 h
|
|
1.61577508892859 -1.27138777673896 -2.11954870569940 cl
|
|
1.47195796966208 2.67569319825559 1.76925471976709 cl
|
|
-0.05863339685072 -2.46893469831791 3.00486352086837 cl
|
|
3.27386953014881 -1.94531104088368 12.17656396995593 s
|
|
7.50835140448402 -9.93974578992970 -0.95779677456967 s
|
|
11.41488344893439 5.22843864176896 0.20336345001373 s
|
|
2.01211389773074 -0.58563184127247 1.15166470059947 c
|
|
3.96054530853007 -1.03343183085779 1.67246697847614 h
|
|
-.44784478754148D-02 0.27545934881911D-01 -.20115333462611D-02
|
|
-.67298921487321D-02 0.10389868494530D-01 0.76431908638498D-02
|
|
0.13896119269041D-01 0.45832599084316D-01 -.16514667931323D-01
|
|
0.83055202253898D-02 -.44858852029419D-01 0.64866121389641D-02
|
|
-.33029131831791D-01 -.25717917899714D-01 0.11011643533810D-01
|
|
-.37383868596797D-02 -.36752117927584D-01 -.49766906867134D-03
|
|
-.10240823266870D-01 0.33467441008444D-01 0.12879344106199D-01
|
|
-.45330290984064D-02 0.13510560193287D-01 -.24428100329471D-02
|
|
0.20801852180589D-03 0.46413063611408D-02 0.71955557822611D-02
|
|
-.25528965333647D-02 0.17297378758796D-01 0.22267572082785D-03
|
|
0.14549721035544D-02 -.11950498675299D-01 0.21253411483838D-02
|
|
-.99622565785016D-02 -.43117912257012D-02 0.46365242262048D-02
|
|
0.54019557112070D-02 0.71051438892678D-03 0.32995776677573D-02
|
|
-.15809266388863D-02 -.86735462377958D-03 -.74749695176498D-02
|
|
0.32164620597764D-01 0.89957821725447D-01 -.25404220930134D-01
|
|
-.62440946541155D-01 -.13774554937361D-01 0.42983264654634D-01
|
|
0.37155193702292D-01 -.28149853618456D-01 0.26941582221727D-01
|
|
-.37368018373962D-02 -.19499281432553D-01 0.28430988556534D-01
|
|
-.11030484188257D-01 -.46789525274355D-02 -.67735906404888D-02
|
|
0.54017076356838D-02 -.92695607050318D-02 0.19914756090519D-02
|
|
-.34753008682764D-02 0.26207308692257D-02 0.87916424894379D-02
|
|
-.27238297010443D-02 0.65910288403873D-02 -.19066439994964D-02
|
|
0.61910649099350D-02 -.19464201054459D-03 0.43323131049808D-02
|
|
0.21696362851858D-02 -.41622349506966D-02 -.52756742466342D-02
|
|
0.49970798929242D-02 0.41451173667612D-02 -.73450798793513D-02
|
|
-.15766358002098D-02 0.61919628038014D-02 -.21980953581018D-02
|
|
-.34748930009239D-02 -.40457546466624D-02 0.36632641083285D-02
|
|
0.68632224884085D-02 -.77892809984474D-03 0.40165554133300D-02
|
|
-.22437519788832D-01 -.97785778277225D-02 0.14023063923081D-01
|
|
-.90175883381453D-02 -.93956962144186D-02 -.16137542896288D-02
|
|
-.28712061833513D-01 -.52499542920025D-02 0.42273003689829D-01
|
|
0.36659510632383D-01 0.12287390190452D-01 -.21332120410226D-01
|
|
0.81225941140880D-03 -.15500623166361D-02 -.43332544705699D-01
|
|
0.19639463578330D-01 0.19428248170596D-01 -.25798319885066D-01
|
|
-.20975460001188D-01 -.31466423263230D-01 0.95593095208246D-02
|
|
-.15302904408952D-01 -.21239398108689D-02 0.34283771489431D-02
|
|
-.71565012542896D-03 -.78252471806029D-02 0.27621918173942D-03
|
|
-.14829288657722D-01 -.71943813949425D-02 0.72547623413665D-02
|
|
0.97936678215416D-02 0.34178752368168D-02 -.66130332797529D-02
|
|
-.15401490010482D-02 -.29041730139019D-02 -.11291929734460D-01
|
|
0.42547042844766D-02 -.31470743542199D-02 0.37755195104884D-02
|
|
-.30577175264250D-02 0.70809214154045D-02 -.56843119126389D-04
|
|
-.49605739153424D-01 -.12483099380533D-01 0.84158730115044D-01
|
|
-.18133746895134D-01 -.32884088512043D-01 -.67489514296528D-01
|
|
0.54508665544771D-01 -.12903421988445D-01 0.43124362758614D-02
|
|
0.18032611257161D-01 -.13318074295255D-01 -.21297620978440D-01
|
|
-.56414942043826D-02 0.87672095675977D-02 -.97453531777099D-02
|
|
0.10564037272260D-01 0.19897399873286D-02 -.18382219498844D-02
|
|
-.86766510429343D-03 -.92296360488729D-02 -.33539514038705D-02
|
|
0.53447759766185D-02 -.37545805578296D-02 0.37921963970742D-02
|
|
0.26973081345058D-02 0.65538199976219D-02 0.43811701639009D-03
|
|
-.71134462603989D-02 -.91537401867476D-03 0.21751451971301D-02
|
|
-.18182419796398D-02 0.51609491098293D-02 0.82559674847518D-02
|
|
-.59489301825513D-02 -.52869459776096D-03 0.30778247797313D-02
|
|
0.18439344202249D-02 -.15881773589599D-02 -.59624774727299D-02
|
|
0.61830149696603D-02 -.32604366895243D-02 0.38049589873112D-02
|
|
-.26710144612176D-02 -.89045132717908D-02 -.25812528221499D-01
|
|
0.19986968264926D-02 0.49833158800006D-02 -.13211596630578D-01
|
|
0.86085501752559D-03 -.38474304744733D-01 -.33365807510217D-01
|
|
0.50249540060096D-02 0.15475885815524D-01 0.40578648866541D-01
|
|
-.13920008834340D-01 0.39816386894637D-01 0.90123811596918D-02
|
|
-.12487960153039D-01 0.16440215438938D-01 0.31702230606927D-01
|
|
0.83294201998227D-02 0.21702664593068D-02 -.36806873950930D-01
|
|
-.41625770401148D-02 -.37047199657458D-02 -.13938056899131D-01
|
|
0.60628909205841D-02 0.24649328633007D-02 -.46391791700852D-02
|
|
-.75739108646579D-03 -.46993559917653D-02 -.18158006488462D-01
|
|
0.13566354051138D-02 0.49010137417499D-02 0.10558184887467D-01
|
|
-.24677326477201D-02 0.11336243477768D-01 -.68900520501129D-03
|
|
0.64124104428140D-02 -.18180205314302D-02 0.72508521125417D-03
|
|
-.71836104726843D-02 -.36267349454269D-02 0.18704399146103D-02
|
|
0.12149406136860D-01 -.73041642609444D-01 -.63890409083474D-01
|
|
-.13810276821847D-01 0.73474241380991D-01 -.19058852377608D-01
|
|
0.46422483895342D-01 -.19458499755799D-02 0.33809411340105D-01
|
|
0.17816767089517D-01 0.27546876631976D-01 0.98519869720718D-02
|
|
-.12654725105634D-01 0.51142891906258D-02 0.17735932070351D-02
|
|
0.43268668105043D-02 0.13076554750490D-02 0.99443471068575D-02
|
|
0.47166785592533D-02 0.69657290582096D-02 -.54979456796861D-02
|
|
0.72715570248437D-02 -.13403162412007D-02 0.16208937679228D-02
|
|
-.29697056119694D-02 -.33438758672226D-02 0.55930470554106D-02
|
|
-.25976662956736D-02 -.19907437325297D-02 -.64862210898598D-02
|
|
-.20574707442823D-02 -.95086197487574D-02 -.63776497038154D-03
|
|
-.21062329024573D-02 -.28286139889187D-02 -.57873369073017D-02
|
|
0.66695756778583D-04 0.62045642059777D-02 0.19271241647932D-02
|
|
0.73370306768804D-02 -.17131282345803D-02 0.22001073143876D-02
|
|
-.21706868884882D-01 0.57946111382059D-02 -.41072794916317D-02
|
|
-.30031273025502D-01 0.10690810026474D-01 -.19490597456149D-01
|
|
-.15740845376037D-01 -.12241393207024D-01 0.12044496723252D-01
|
|
-.84995840088441D-02 0.15896034972061D-01 -.12969364758448D-01
|
|
-.24027653568797D-02 0.40454263452116D-02 -.38994035598403D-03
|
|
-.13584125874977D-02 -.24889299811903D-01 0.35137710309659D-01
|
|
-.53515755409136D-02 -.15200399539153D-02 -.24124397452558D-03
|
|
0.41829370335474D-01 0.16503162211016D-01 -.15895086304926D-01
|
|
0.22628658482309D-01 -.25227246882754D-01 0.35417847527710D-01
|
|
-.34686485516607D-02 -.39155482366443D-02 0.57638140956061D-02
|
|
0.23390648467882D-01 -.35543813297925D-02 0.98766968549977D-02
|
|
0.38113671630950D-02 0.41913118236871D-02 -.54509521771590D-02
|
|
0.59768163571773D-02 -.91783147265104D-03 0.20750140623802D-01
|
|
0.19106090104527D-02 -.83446687677893D-02 -.17079122319478D-02
|
|
-.80243595379492D-03 0.36745490450249D-02 -.28336284867979D-02
|
|
-.18787655905949D-01 -.79153587699234D-03 -.13292500671061D-01
|
|
-.32556867557080D-01 0.11973645702983D-01 -.14837440728733D-01
|
|
0.43911616395309D-02 -.60772326099933D-02 -.21807767119151D-01
|
|
-.21274139969474D-01 0.50802218849990D-02 0.34091805873255D-02
|
|
-.44910294220772D-02 -.14150018998279D-02 0.12300994597846D-02
|
|
0.31180959641753D-01 -.20572393851157D-01 -.21855979237080D-01
|
|
-.21270464730603D-02 0.78946737101862D-03 -.51529798947240D-02
|
|
0.56828712112163D-02 0.86225456533395D-02 0.46430517725911D-01
|
|
0.45004790386683D-01 -.19305780648860D-01 -.24312285753250D-02
|
|
0.30864108998088D-02 -.37802351638739D-02 -.62109853350362D-02
|
|
0.20106511352704D-01 -.57685915086951D-02 0.15727104078971D-01
|
|
-.21987398745072D-02 0.29975066839408D-02 0.69465775919540D-02
|
|
-.16308186752075D-01 0.10673404240220D-01 -.11228032180028D-01
|
|
-.33194242587059D-01 0.75555558973161D-02 -.15383951438719D-01
|
|
0.10920073411846D-02 0.23205203998149D-01 0.17084407539502D-02
|
|
-.15846631755368D-01 -.77111751834046D-02 -.12322974393394D-01
|
|
-.23567836827223D-02 0.42872897815019D-04 -.32735691835563D-02
|
|
0.28231985920145D-01 0.30299162237496D-01 0.11309566512072D-01
|
|
-.29656565172575D-02 0.45451789680284D-02 -.41925054100537D-03
|
|
0.11216853001434D-01 -.46320035094755D-01 0.71185747982676D-02
|
|
0.42832679579369D-01 0.12931332241589D-01 0.19971824707532D-01
|
|
0.25810543906048D-02 0.72423098542902D-02 0.81736404927695D-03
|
|
0.21244500153191D-01 -.10587850648780D-01 0.81829464467506D-02
|
|
-.34945802553292D-02 -.55544631343635D-02 0.12596107208692D-02
|
|
0.20908405020179D-01 0.75404137382865D-02 -.29487378630034D-02
|
|
0.99869542501133D-02 -.17902543073145D-01 0.23390720088690D-04
|
|
0.30819897022232D-02 0.15456588436108D-01 0.23623281062877D-01
|
|
-.13675251697435D-01 -.11749636333305D-01 0.15204821097009D-01
|
|
0.45957462009280D-02 0.23863483385978D-01 0.38504916027402D-02
|
|
-.33632032981246D-02 -.27617226561469D-01 0.55488333456514D-02
|
|
-.42853464600674D-02 -.21776091757966D-02 0.25092869180558D-02
|
|
0.18048036004993D-01 0.65425632371460D-02 -.20552471172649D-01
|
|
-.11835652056039D-02 0.57159127179354D-02 0.11848992221238D-03
|
|
0.47465559511331D-02 -.10104613834912D-01 -.21500043614133D-01
|
|
-.38989852446696D-03 -.11428193145505D-02 -.54707669618310D-02
|
|
-.10969563454639D-03 0.59731626796939D-03 0.85454149674461D-02
|
|
-.27757117059441D-02 -.19133804387315D-02 -.30015269114067D-02
|
|
-.40879703811118D-02 0.14614382972445D-02 0.22152959907131D-02
|
|
0.69844765149029D-02 0.40959195503956D-02 -.29264474631195D-02
|
|
0.39120879114066D-02 -.22645213628435D-02 -.35720251584744D-02
|
|
0.33413940585610D-02 0.21652888641155D-02 0.60413544561852D-02
|
|
0.35703167998324D-02 -.50965058327877D-02 0.16385898544577D-02
|
|
-.12358004483767D-01 0.24685226792443D-01 -.35536888311523D-01
|
|
-.38465347937835D-01 0.19844677795798D-01 0.10374306939213D-01
|
|
-.36723002078832D-01 -.21151073885443D-01 -.15936147808954D-01
|
|
0.15983462365315D-02 -.16579939828677D-03 0.70533972168248D-03
|
|
-.84203515465516D-02 0.27211055271391D-02 -.36281310180640D-02
|
|
cycle = 3 UFF energy = 0.5583331677 |dE/dxyz| = 0.193493
|
|
-5.96907253691999 -5.14052666209144 -5.01247690706395 c
|
|
-5.34595208267953 -7.01242809926638 -4.45529049428608 h
|
|
-3.91606346064201 -3.80004750147308 -6.37160515501085 c
|
|
-3.79204581859559 -1.19211585957841 -6.49595077674118 n
|
|
-1.54873184987617 -0.62312986360366 -7.89898976832511 c
|
|
-0.42051761920810 -2.81805420945415 -8.61527539923852 c
|
|
-1.88720642999163 -4.87346562922323 -7.71173460853272 n
|
|
-1.27625162494886 -7.52347478809552 -7.83295381668600 c
|
|
-0.85019890810160 -7.96954416171900 -9.81999292880165 h
|
|
-2.98127144012733 -8.58695275057230 -7.34957936086782 h
|
|
1.96366893430138 -3.26573722311576 -10.08007182116507 c
|
|
2.76323608762682 -1.43140378752653 -10.56630837393202 h
|
|
1.60800443180831 -4.33892506340332 -11.83314818256127 h
|
|
3.35426851121066 -4.34911128866709 -8.96140820198944 h
|
|
-0.87812637005756 1.81291836013228 -8.15637615390365 c
|
|
1.17528470487402 2.62616498585641 -9.51564147632619 o
|
|
-6.52870520444962 -3.72499451500416 -2.74430037545072 n
|
|
-6.62105287407470 -1.81080016655211 -2.82461236160597 h
|
|
-8.39493174608828 -5.36946570626826 -6.63733605841847 c
|
|
-9.02351304499233 -3.43177476648769 -7.11289424036205 h
|
|
-10.50041713708193 -6.69418675422320 -5.14789617540299 c
|
|
-9.91630558367518 -8.60795504505596 -4.57241665097358 h
|
|
-12.23647919106550 -6.85484344196585 -6.27868818471620 h
|
|
-10.96433477000165 -5.63477201294370 -3.40750107536283 h
|
|
-7.89587926051773 -6.79233305758189 -9.11780412144777 c
|
|
-7.29750755493557 -8.75090075044454 -8.75743180075785 h
|
|
-6.41062775961675 -5.86142877638548 -10.25981301456233 h
|
|
-9.61405584621333 -6.86908781195748 -10.28771022058382 h
|
|
-1.77198764926983 6.35227484946448 -6.84935587128421 c
|
|
0.11481491637929 6.61521818679488 -7.61188141708470 h
|
|
-1.83283051484294 7.08399728255059 -4.14203250543575 c
|
|
-3.57973448247569 6.10506299060490 -2.46355042998027 n
|
|
-3.00672718238637 7.21366116754398 -0.06216685888881 c
|
|
-1.02981535737377 8.83063176693878 -0.33084290209932 c
|
|
-0.26049070913572 8.82709892220786 -2.89928158728658 n
|
|
1.93882845424407 10.02963150695450 -3.95953041436968 c
|
|
1.82234464899008 12.05630472018355 -3.49531224443184 h
|
|
1.80545524575063 9.89586722428016 -6.01906248266855 h
|
|
0.28285789827886 10.46469552922727 1.57658823984033 c
|
|
-0.63876292701149 10.18109752460593 3.39593756874658 h
|
|
0.19136732190953 12.48564731927562 1.06779564316904 h
|
|
2.30228610062697 9.96167614356171 1.74639105660465 h
|
|
-4.35466416105774 6.46676755545671 1.95593304298741 c
|
|
-3.92922587305080 7.28610816586159 4.38011738846767 o
|
|
-2.38422350674165 3.69288157843742 -6.99547065300516 n
|
|
-3.69474315058911 2.95522427978337 -5.80079689287575 h
|
|
-3.68075649827312 7.89623451317534 -8.44550518887165 c
|
|
-5.58868818631532 7.54637794163584 -7.66392226202823 h
|
|
-3.63343002403061 7.03337716848555 -11.21284669260483 c
|
|
-4.97654561395420 8.12355351900629 -12.36337885616603 h
|
|
-4.14291042490519 5.01354231098363 -11.37336504750898 h
|
|
-1.73280679317940 7.25614910711081 -12.03439532772199 h
|
|
-3.14705867953248 10.74702263644654 -8.29270976136378 c
|
|
-1.26897232681071 11.20495569074777 -9.05903530207651 h
|
|
-3.23012666507205 11.44705991823466 -6.32273425028639 h
|
|
-4.54830930002567 11.82511291774486 -9.38822509733580 h
|
|
-7.83159362932496 3.56839454418347 3.56781197187878 c
|
|
-7.14198521524429 4.27387766329411 5.36593425873050 h
|
|
-7.39686019187326 0.80379696651955 3.38177566840372 c
|
|
-7.12746487650979 -0.41721353923354 1.08967245271312 n
|
|
-6.70736218718495 -3.02417480442520 1.67892763543356 c
|
|
-6.77092048869453 -3.33457312112207 4.22757352562659 c
|
|
-7.24671949509265 -0.95443131475843 5.37122730714342 n
|
|
-7.22705324319247 -0.35347628747680 8.02721273934895 c
|
|
-8.61929897855220 -1.59110306606614 8.95563826697161 h
|
|
-7.92878093872983 1.57791768936585 8.24185288627320 h
|
|
-6.43710478562441 -5.66993567432414 5.79743563045223 c
|
|
-6.20079006410552 -7.26576382178799 4.51675836657345 h
|
|
-8.07365387217399 -6.01955788190014 7.04193010041943 h
|
|
-4.75188743334216 -5.52562318105422 7.02082254967594 h
|
|
-6.28161146427495 -4.63070263750664 -0.24055545780455 c
|
|
-5.68967469214282 -7.13868020306647 0.05424281144847 o
|
|
-6.40418678494942 4.78758996083836 1.58065123766176 n
|
|
-6.37841372129539 3.99836708895792 -0.16906293297424 h
|
|
-10.66133329332215 4.26923515005044 3.26951366425466 c
|
|
-11.26776919528595 3.64093071236166 1.36888664130615 h
|
|
-11.02070903627629 7.14014427618542 3.46175906228776 c
|
|
-13.01421182944295 7.66936131164344 3.20821411592176 h
|
|
-9.90177987775434 8.13225833818587 2.00186045120666 h
|
|
-10.38978304873758 7.84728263266846 5.31560048579209 h
|
|
-12.33072426605334 2.93546971344549 5.23405632618812 c
|
|
-11.83318904478509 3.51484543890209 7.16759537621890 h
|
|
-12.15716871059443 0.85429863625897 5.11595414068821 h
|
|
-14.33645508265205 3.40315209025969 4.93955591625608 h
|
|
-4.62496532817261 -0.65927630557940 9.24993982701504 c
|
|
-2.51887550440898 0.52727380795963 8.21829461101666 c
|
|
-4.35649427690054 -2.18913105099349 11.36861893242848 c
|
|
-0.12387405153848 0.07528484324396 9.24097062501267 c
|
|
-2.74595111290873 1.74246674873110 6.54047590038867 h
|
|
-2.01842404758279 -2.60882056194999 12.42228153517814 c
|
|
-6.02974022273365 -3.12489395891515 12.18223655993064 h
|
|
2.21157438341240 0.92987028909665 8.33982665760009 c
|
|
0.04766005762882 -1.48197340231654 11.29136222668786 c
|
|
-1.82507292129936 -3.86586550081024 14.09354887475629 h
|
|
4.22910282318983 0.02640486307930 9.64171693128883 c
|
|
2.48967937336225 2.13699281210979 6.66834439402141 h
|
|
7.02262914766602 0.24785687655287 9.00427281266808 c
|
|
7.50104579556545 2.25376045627819 8.75037546585186 h
|
|
8.17870831225957 -0.40612509443488 10.63662123858826 h
|
|
0.93683206995444 -8.27590449686681 -6.12949559502514 c
|
|
0.88971930482823 -7.74308267678777 -3.55517444158943 c
|
|
3.02539672816023 -9.47865287678129 -7.17578802668638 c
|
|
2.98459118206900 -8.33154581754066 -2.05478218840086 c
|
|
-0.77489953967277 -6.80315619140707 -2.72508702176241 h
|
|
5.07819703892939 -10.10665159009874 -5.71142114501364 c
|
|
3.05684190540612 -9.89668197176660 -9.21556487267173 h
|
|
3.34073573715283 -7.79884873638010 0.51037682542923 c
|
|
5.00440266124661 -9.47875208747252 -3.17878156517960 c
|
|
6.74284853586933 -11.05070542394795 -6.57746985294248 h
|
|
5.64220071990709 -8.47976658360468 1.41364844321966 c
|
|
1.96669989104690 -6.84434354411227 1.74430842164248 h
|
|
4.41925162819085 8.90566598795918 -2.99335367391817 c
|
|
4.74997085503632 6.30148799461126 -2.90860395044782 c
|
|
6.33646758115781 10.49355546353262 -2.15466016240042 c
|
|
6.97078416047580 5.28853972292546 -1.90500382242632 c
|
|
3.21922869380343 5.05357153405920 -3.56886280935896 h
|
|
8.55139807557513 9.51993711922520 -1.20121423752659 c
|
|
6.06644226855311 12.55771227918830 -2.21644026821409 h
|
|
7.55926438004084 2.73898016908404 -1.53959139564666 c
|
|
8.79212620412130 6.92143792449755 -1.08761592901434 c
|
|
10.06079907754700 10.80889343034654 -0.51568566171692 h
|
|
9.84941991698861 2.34146384923964 -0.45260852271896 c
|
|
6.30142932106325 1.14760072279726 -2.00211669908788 h
|
|
11.06564191720226 -0.13086886237665 0.35527128949885 c
|
|
6.80758862526802 -7.88997244444677 3.97515794362161 c
|
|
7.73678819128147 -1.26256286672530 6.63303073644312 c
|
|
7.03975928879620 -3.76395613938486 6.38333326995442 c
|
|
9.03409302069161 -0.10514062372913 4.68634890717219 c
|
|
7.62965728894313 -5.11404615575009 4.22721080610024 c
|
|
5.94360287550768 -4.67870971872178 7.90084590336157 h
|
|
9.64298068986949 -1.42096595625351 2.52168411612468 c
|
|
9.53485184831187 1.91432020176464 4.83504794804675 h
|
|
8.93722308632083 -3.92391117578309 2.31130391663707 c
|
|
9.38013329689346 -4.96611430004818 0.56288437826788 h
|
|
11.18129731392610 -1.39585376462483 -1.29083515673333 h
|
|
13.05941855646295 0.22081785631438 0.93269378918211 h
|
|
8.45975168840584 -9.14723963257678 4.31223397978547 h
|
|
5.43114116194523 -8.36491218109387 5.45650116179984 h
|
|
1.61262844795690 -1.26956633615200 -2.11667559012273 cl
|
|
1.46927035944336 2.67395157413832 1.76439542879848 cl
|
|
-0.06150513832961 -2.46483538500260 3.00354554077984 cl
|
|
3.28380954277570 -1.96516630686428 12.20514763967389 s
|
|
7.53929054556478 -9.95570761840500 -0.96614122387833 s
|
|
11.44442115502929 5.24545125426395 0.21618149929127 s
|
|
2.01082828711342 -0.58549848251583 1.15109736905747 c
|
|
3.96731811726352 -1.03562051943890 1.67538522212777 h
|
|
0.35867434540595D-02 0.18023211828804D-01 -.71081397480831D-02
|
|
-.61511965230763D-02 0.13229424466503D-01 0.21495363915415D-02
|
|
-.37818754541142D-02 0.70922119299982D-02 -.41850056140030D-02
|
|
-.63817842950071D-03 -.46417515437926D-02 0.10964256227052D-01
|
|
0.10006704728257D-01 0.10936407358120D-01 -.12554671217898D-01
|
|
-.81342509893846D-02 -.78048464708734D-02 0.14487814502497D-02
|
|
0.75327551980318D-04 0.42493682362074D-02 0.74463405880008D-02
|
|
-.10590282661953D-01 0.19526343540517D-01 -.19483559131875D-02
|
|
-.31757765585079D-03 0.54241341359723D-02 0.53044352557785D-02
|
|
-.33152261693824D-02 0.17078445344535D-01 0.12400805274752D-03
|
|
-.81273430536609D-03 -.12146966928531D-01 0.16642314943102D-02
|
|
-.10495004294069D-01 -.42750735527244D-02 0.52099817386318D-02
|
|
0.53661008954477D-02 -.51174540721802D-03 0.17732181825304D-02
|
|
0.47739198221451D-03 -.25014712164266D-02 -.59052946876459D-02
|
|
-.25825382062700D-01 -.10075986922889D-01 0.57200271988206D-02
|
|
-.20206609235061D-01 0.10135879546048D-01 0.15427672353083D-01
|
|
0.35031394451372D-01 -.20788861477548D-01 -.57855727722547D-02
|
|
-.45398492791657D-02 -.23207693607563D-01 0.32356986559593D-01
|
|
-.65645681001116D-02 -.75202492928775D-03 -.86129937112510D-03
|
|
0.33664163775864D-02 -.73930721357705D-02 0.83193065827553D-03
|
|
-.20131811902227D-02 0.12463073047393D-02 0.36073313663606D-02
|
|
-.23691742923414D-02 0.53146301804810D-02 -.11593345723589D-02
|
|
0.47368266293657D-02 -.33550729442457D-03 0.42346777202834D-02
|
|
0.14238468924477D-02 -.20657767558164D-02 -.20359045636853D-02
|
|
0.19927913122854D-02 0.19209824781144D-02 -.34096202413126D-02
|
|
-.11264704851859D-02 0.56183017244915D-02 -.22796216349701D-02
|
|
-.86024146960645D-03 -.21634437314573D-02 0.17701913585433D-02
|
|
0.57314889930981D-02 -.81218851404668D-03 0.24389536933995D-02
|
|
-.12552002822691D-01 -.82920520000170D-03 0.15143255206164D-01
|
|
-.12438553627813D-01 -.57345611039512D-02 0.20843602432528D-02
|
|
-.93092336229040D-02 -.43567560646218D-03 0.26999383374025D-02
|
|
0.52024012960545D-02 -.85761524303126D-02 -.58355925383853D-02
|
|
-.47954748917206D-02 0.65005477424979D-02 0.17260860937104D-01
|
|
-.20390745497874D-02 0.47898557961162D-02 -.12438181442466D-01
|
|
0.29616306912114D-02 -.14265119208409D-01 0.18083815470216D-02
|
|
-.21595438186784D-01 -.58437466450922D-02 0.25454331532018D-02
|
|
-.26325597889269D-02 -.63274923776336D-02 0.86775224174210D-03
|
|
-.15265161382772D-01 -.70668052766521D-02 0.64552026959870D-02
|
|
0.82141684268420D-02 0.39160790155243D-02 -.84365822754846D-02
|
|
-.16963494855422D-02 -.34644399542728D-02 -.11824731895877D-01
|
|
0.45832260105503D-02 -.11226062654462D-02 0.34385686582266D-02
|
|
-.11235044134358D-03 0.63725400677694D-02 0.10157376156650D-03
|
|
-.78019740578250D-02 -.74412064303292D-04 -.26767787704918D-01
|
|
-.14459454707278D-01 -.18898234286040D-01 -.13716374715910D-01
|
|
0.39282800917113D-01 0.14263670758559D-01 0.16855238166138D-01
|
|
0.20636666740294D-01 -.16116225066275D-01 -.25451336185158D-01
|
|
-.36716055011107D-02 0.12398920319285D-02 -.52018611892850D-02
|
|
0.76667728513563D-02 0.23525881609170D-02 -.20614860200145D-02
|
|
-.82119438114321D-03 -.37406229779274D-02 -.17500986007278D-02
|
|
0.45548534640632D-02 -.36675668639098D-02 0.26278749186951D-02
|
|
0.17205342337943D-02 0.27602500279859D-02 0.29017738443083D-03
|
|
-.56318305880836D-02 -.10802894655459D-02 0.14591239759287D-02
|
|
-.97760148015776D-03 0.26117106269417D-02 0.35989499107027D-02
|
|
-.52537649370746D-02 -.20940825706073D-03 0.31003805672620D-02
|
|
0.15760474199560D-02 -.57890190001698D-03 -.23365265829806D-02
|
|
0.50541119135313D-02 -.18485062024117D-02 0.33289286967731D-02
|
|
-.14792659905860D-02 -.14541641653565D-01 -.13042025530184D-01
|
|
-.15553079075183D-02 0.71294163946171D-04 -.14321894165509D-01
|
|
-.56295506299457D-02 -.30436614421009D-02 -.77455400078342D-02
|
|
0.66281045151743D-02 0.85290774163147D-02 0.10062795892951D-02
|
|
-.15961865294428D-02 -.18825186598637D-01 -.37515111100056D-02
|
|
-.99268360202194D-02 0.89752785152402D-02 0.35272213419770D-02
|
|
0.75546646928283D-02 0.32637377833262D-02 -.54360819455669D-02
|
|
-.67831933253215D-02 -.15132882123638D-02 -.21480220871993D-01
|
|
0.42415380861293D-02 0.13804704984009D-02 -.53852070398845D-02
|
|
-.12437327800598D-02 -.42308357911001D-02 -.18136543764998D-01
|
|
-.76383396079889D-03 0.63848348278710D-02 0.10114694122795D-01
|
|
-.23635730244889D-02 0.11992001242602D-01 -.10526820508130D-02
|
|
0.50803147497107D-02 -.23736355615443D-02 0.22442416636533D-02
|
|
-.47908992617112D-02 -.32614993806395D-02 0.36237897913716D-02
|
|
-.10207360675560D-01 0.24806045508420D-01 -.77522027695144D-03
|
|
-.17836377250747D-02 0.19300905241915D-01 -.19452415201794D-01
|
|
0.19783765365784D-01 -.22551981924882D-01 0.33645384232005D-01
|
|
0.19983103253780D-01 0.31886190507794D-01 0.11633162155715D-01
|
|
-.50055996477563D-02 0.44019182903567D-02 -.17024149392371D-02
|
|
0.23164592037026D-02 0.12108676020370D-02 0.77410344388326D-02
|
|
0.16318635991184D-02 0.31887452630000D-02 -.26178588768088D-02
|
|
0.62438333463796D-02 -.35727772426483D-03 0.12412912601290D-02
|
|
-.74059757962141D-03 -.16044304135256D-02 0.27422381041592D-02
|
|
-.19379205845526D-02 -.12677111423758D-02 -.53894729332029D-02
|
|
-.12154982644613D-02 -.41548983519355D-02 -.43738562793547D-03
|
|
-.19384772601403D-02 -.29493095566555D-02 -.50847957913051D-02
|
|
0.47611544581870D-03 0.25322803383524D-02 0.14662184093526D-02
|
|
0.54142955994707D-02 -.19180218158522D-02 0.21569157233165D-02
|
|
-.15000134726303D-01 0.16080224594424D-02 0.60497792449408D-03
|
|
-.17607452355703D-01 0.48579153903676D-02 -.72735766047977D-02
|
|
-.58714295056647D-02 -.67330318584949D-02 0.80108819301527D-02
|
|
0.64191033579244D-02 0.45367827380446D-02 0.75713207133029D-03
|
|
-.55251914341948D-02 0.66461685344010D-02 -.50686935044829D-02
|
|
-.88353617294308D-04 -.14937633745142D-01 0.21235672437102D-01
|
|
-.89395107534394D-02 -.36656475785404D-02 0.15317272830492D-02
|
|
0.18963324272582D-01 0.78641682511205D-02 -.54344888028435D-02
|
|
-.49801079203317D-02 -.55924798873052D-02 0.74462366651624D-02
|
|
-.35648122600709D-02 -.95798952012930D-02 0.13032179508543D-01
|
|
0.17649586885486D-01 0.61276359217159D-02 -.15474982778123D-02
|
|
0.86879756012938D-02 0.69823163131554D-02 -.88073715364814D-02
|
|
0.80257664512273D-02 0.81293049597449D-03 0.16844700613152D-01
|
|
0.19558433278193D-02 -.68532010282356D-02 -.36260554842021D-03
|
|
0.20992119498524D-02 0.23079198963545D-02 0.17503544233798D-02
|
|
-.97833125228362D-02 -.25122516928238D-02 -.11184169138008D-01
|
|
-.16482016335265D-01 0.41961957435870D-02 -.10368881820668D-01
|
|
0.45799593546373D-02 -.44654403940735D-02 -.99248129918608D-02
|
|
0.85493796660987D-03 -.16855060052917D-02 0.72353689831117D-02
|
|
-.99709507491711D-02 0.14394946846414D-02 0.97765196224182D-03
|
|
0.19100511279763D-01 -.12358442431014D-01 -.12536909581432D-01
|
|
-.19630682695637D-02 -.61741896960542D-04 -.95671827471856D-02
|
|
0.31844962533288D-02 0.21713189976791D-02 0.20753310132391D-01
|
|
0.43081471879758D-02 -.41358517760301D-02 -.88976888223247D-02
|
|
0.99684928694286D-02 -.78569873704079D-02 -.10855648860676D-01
|
|
0.50175230335550D-02 -.22055585866331D-03 0.18000553487621D-01
|
|
-.28835371708632D-02 0.49392831055641D-02 0.13115573979543D-01
|
|
-.86057675582220D-02 0.10908352300153D-01 -.69759636423116D-02
|
|
-.15848295427992D-01 0.69080781290122D-02 -.87745859419114D-02
|
|
0.31059922370287D-02 0.11426612282703D-01 0.17550930864252D-02
|
|
0.43740826637669D-02 -.64514619390418D-02 -.12800099088770D-02
|
|
-.79455436241653D-02 -.12407185008034D-02 -.54729055266470D-02
|
|
0.17604261750488D-01 0.17606256434680D-01 0.70770267775049D-02
|
|
-.35439988758040D-02 0.90286760893855D-02 -.44011657520545D-03
|
|
0.59012698568890D-02 -.19982875022391D-01 0.29416498277171D-02
|
|
0.34667381852090D-02 0.99694449365914D-02 0.11192797828863D-02
|
|
0.85982558509160D-02 0.13611361194469D-01 0.35857040056724D-02
|
|
0.89333715098347D-02 -.16669975480634D-01 0.16277350277229D-02
|
|
-.35114298474754D-02 -.12347585679046D-01 0.15310388557201D-02
|
|
0.18427195755539D-01 0.33321726120280D-02 -.29854396469078D-02
|
|
0.90916464109053D-02 -.15125246518670D-01 0.36931337345591D-02
|
|
0.32480443795638D-02 0.32150458548809D-02 0.12533301542615D-01
|
|
-.47927856834280D-02 -.24585620179243D-02 0.69609906197592D-02
|
|
0.32028202450666D-02 0.85634418797520D-02 -.45396063106012D-03
|
|
0.27426542235354D-02 -.12458064960823D-01 0.92845329592243D-03
|
|
-.66879682485018D-02 -.42977172801773D-02 0.58387028334299D-02
|
|
0.10030904386123D-01 0.45376565777492D-02 -.60127492229833D-02
|
|
0.51482529550764D-04 0.10367249542727D-01 0.62194276841096D-03
|
|
0.80403089087420D-03 -.54457807911413D-02 -.68994261714211D-02
|
|
0.71972036942547D-03 -.35078976785238D-02 -.94639114094169D-02
|
|
0.10287073928464D-02 0.69695811899333D-03 0.67314469316169D-02
|
|
0.27453004896628D-02 -.89493024624466D-03 -.18615692526559D-02
|
|
-.19857289613369D-03 -.20747906610638D-02 0.30137592175360D-02
|
|
0.62458814894467D-02 0.24106951652601D-02 -.24088586989023D-02
|
|
0.39927061455197D-02 -.19987624392206D-02 -.27406982562783D-02
|
|
0.33938205692791D-02 0.16465017497512D-02 0.57376140095937D-02
|
|
0.37854057277901D-02 -.47141008783901D-02 0.15709862566181D-02
|
|
-.82477478059019D-03 0.13759441975254D-01 -.20253062980345D-01
|
|
-.18190766241667D-01 0.11437456150280D-01 0.11007608945958D-01
|
|
-.17245522913169D-01 -.16681697826652D-01 -.68379607004318D-02
|
|
-.11786651759407D-02 0.40130840888077D-03 -.40773826872049D-03
|
|
-.59206108304250D-02 0.21153044176133D-02 -.28896857515245D-02
|
|
cycle = 4 UFF energy = 0.5280649588 |dE/dxyz| = 0.145529
|
|
-5.97204404174028 -5.15816859106973 -5.00475621962146 c
|
|
-5.33953522208813 -7.02592684708846 -4.45811300770885 h
|
|
-3.91458638054944 -3.81180949600036 -6.36574289232907 c
|
|
-3.79468496854441 -1.18353035795901 -6.50515344670761 n
|
|
-1.54815001890996 -0.62591879297115 -7.89245981779637 c
|
|
-0.41507355765819 -2.80747879532357 -8.61507156592563 c
|
|
-1.88475996550024 -4.88236228234036 -7.72076285504940 n
|
|
-1.26677305200000 -7.54161648754479 -7.83070777407755 c
|
|
-0.84984630727719 -7.97512337591962 -9.82569598885972 h
|
|
-2.97785608401005 -8.60458801432778 -7.34972308950501 h
|
|
1.96478274190444 -3.25335270756250 -10.08214445907662 c
|
|
2.77390996838533 -1.42701496025542 -10.57157172422893 h
|
|
1.60249073161045 -4.33848731881115 -11.83506884646418 h
|
|
3.35394708774890 -4.34667870953707 -8.95520609629678 h
|
|
-0.86447090937152 1.80597760702212 -8.15506201446416 c
|
|
1.20302854209620 2.61990783691881 -9.53594794369917 o
|
|
-6.56399735282724 -3.70702121223631 -2.74428793429120 n
|
|
-6.61647530037230 -1.78650632223424 -2.85690314147458 h
|
|
-8.38783638251086 -5.36839391139806 -6.63590251660338 c
|
|
-9.02713003739978 -3.42401613545990 -7.11384594083926 h
|
|
-10.49819478336730 -6.69562884143422 -5.15218331053264 c
|
|
-9.91385145217281 -8.61352024532604 -4.57115485772574 h
|
|
-12.24146046244778 -6.85450993925833 -6.28302290070258 h
|
|
-10.96587440428739 -5.63242888435721 -3.40507060924787 h
|
|
-7.89826322420923 -6.79457394875624 -9.11392667769663 c
|
|
-7.29631353665914 -8.75669748966871 -8.75510941980081 h
|
|
-6.40946995030016 -5.85901206579498 -10.26182602556388 h
|
|
-9.62002772355066 -6.86825452897871 -10.29035569392492 h
|
|
-1.75915842964933 6.35236935156900 -6.86395625084279 c
|
|
0.12739948531002 6.62161219722551 -7.61371654979860 h
|
|
-1.82115824640400 7.08490390541952 -4.14970221543514 c
|
|
-3.58911468434103 6.11033128083365 -2.45834149109765 n
|
|
-3.00273620035505 7.20953433978942 -0.06502915037659 c
|
|
-1.03071501606314 8.82298457471707 -0.31920181564429 c
|
|
-0.25943384330819 8.84488492406487 -2.90148808550471 n
|
|
1.95908609980186 10.03451346263863 -3.96211589347906 c
|
|
1.82494357556702 12.06305584376262 -3.49612198237590 h
|
|
1.82118636302089 9.90317730941456 -6.02575023270705 h
|
|
0.27452231981064 10.46105674985028 1.58549669364847 c
|
|
-0.63705430774853 10.18457267373342 3.40797850041597 h
|
|
0.18668791656032 12.48693858909182 1.06423793486235 h
|
|
2.30264875753172 9.95506615313102 1.74629615440841 h
|
|
-4.34081481852616 6.46749588437795 1.96162741193216 c
|
|
-3.91388434374087 7.30764376323130 4.40316687384474 o
|
|
-2.42355856643225 3.68516772206157 -7.01287456618616 n
|
|
-3.71608351874442 2.97065314529338 -5.77467377787784 h
|
|
-3.67679642217445 7.89428111586000 -8.43982305715381 c
|
|
-5.59680191852500 7.54399076841246 -7.66181125229580 h
|
|
-3.63258130134249 7.03784136788374 -11.21088431932192 c
|
|
-4.98127740524184 8.12730421674472 -12.36617489189081 h
|
|
-4.14478292103174 5.01030853532677 -11.37367754805558 h
|
|
-1.72689929730417 7.25723774032600 -12.03596440823262 h
|
|
-3.14596817857920 10.74412670381612 -8.29692553214457 c
|
|
-1.26353747285325 11.20519953435068 -9.06220232777399 h
|
|
-3.23177059679721 11.44775787889402 -6.31995680269443 h
|
|
-4.55359063845600 11.82713494435060 -9.39167172328623 h
|
|
-7.82919161147927 3.58266405594690 3.58059432254791 c
|
|
-7.14078570119577 4.27332863316509 5.38074140635511 h
|
|
-7.39195000498550 0.81137655630962 3.39250480242088 c
|
|
-7.13446034338306 -0.42401269410697 1.08368436385166 n
|
|
-6.70277385285688 -3.01941151203510 1.68033414135009 c
|
|
-6.76095917981968 -3.34182912780517 4.22025952258712 c
|
|
-7.25440817931724 -0.95856492006458 5.38211763556698 n
|
|
-7.22055797878275 -0.35156892633018 8.04700168191385 c
|
|
-8.62384913829463 -1.59268454114734 8.96121619171193 h
|
|
-7.92751300189374 1.58227335223075 8.26058066689938 h
|
|
-6.43645945959177 -5.67684830331574 5.78731123612090 c
|
|
-6.19836053245378 -7.27795949882211 4.51778238947532 h
|
|
-8.07895835256704 -6.01715698208405 7.03973296040751 h
|
|
-4.74676291777456 -5.52223672013620 7.01724519378834 h
|
|
-6.27577740396268 -4.63638765675701 -0.23020542071110 c
|
|
-5.68577152530099 -7.16744823019493 0.07393834840707 o
|
|
-6.42887205016869 4.80814818417695 1.55074171183422 n
|
|
-6.39823494648583 3.96603316039018 -0.18170716049156 h
|
|
-10.65553076167263 4.26472990536831 3.27096721974104 c
|
|
-11.27030755518001 3.63966777792462 1.36075046940395 h
|
|
-11.02273860642729 7.13645123286371 3.46477545851699 c
|
|
-13.02069059952130 7.66982112752516 3.20690418867625 h
|
|
-9.90078545181974 8.13408735594940 1.99874358558163 h
|
|
-10.38773721479514 7.84865665462918 5.32122159631026 h
|
|
-12.32943259993041 2.94030044993812 5.23456235556102 c
|
|
-11.83119181084479 3.51784883033051 7.17285881955220 h
|
|
-12.15761222154970 0.85131618912578 5.11440209048657 h
|
|
-14.34217694315532 3.40509275566905 4.93733982975459 h
|
|
-4.60856530130699 -0.66161644723667 9.25035226656615 c
|
|
-2.50052773324225 0.52190453907633 8.22651885191680 c
|
|
-4.34949150091605 -2.18135530015088 11.35957412236659 c
|
|
-0.12694643685542 0.06894401543261 9.24255088718634 c
|
|
-2.74053383581785 1.73591416775847 6.54520778419351 h
|
|
-2.01756574897659 -2.59281886206686 12.39961158814010 c
|
|
-6.02100651406332 -3.12140556404280 12.18090544264210 h
|
|
2.18894952885623 0.92084493102467 8.34651704308248 c
|
|
0.04846027820179 -1.47361964104872 11.27988787170330 c
|
|
-1.82150796985252 -3.85659566207099 14.08088257594948 h
|
|
4.21063712987265 0.02121788527331 9.64193337573274 c
|
|
2.48138333525481 2.13017807556185 6.67694304343866 h
|
|
7.01457414455541 0.24725216913358 8.98688350365786 c
|
|
7.49901993258362 2.26090954116733 8.75087836940297 h
|
|
8.17682101214259 -0.40861965627739 10.63521595400000 h
|
|
0.94837748602021 -8.27386241505159 -6.11778853704258 c
|
|
0.90735926705235 -7.74789396032353 -3.54468830998654 c
|
|
3.02032329608334 -9.47367380715374 -7.16417050169775 c
|
|
2.98786052590700 -8.33102806613681 -2.06063796679919 c
|
|
-0.76518588970753 -6.80434751150898 -2.72606007161602 h
|
|
5.05817839851952 -10.09342819946201 -5.69736701294796 c
|
|
3.05889267870961 -9.89673913042276 -9.20629919621585 h
|
|
3.33682194574706 -7.80178657316909 0.48571789292493 c
|
|
4.99416164485175 -9.47242438912025 -3.17102349185260 c
|
|
6.73325045461136 -11.04304122024907 -6.56685757241672 h
|
|
5.63547269487902 -8.47882742199826 1.39569026181892 c
|
|
1.96957135132754 -6.84914930504236 1.73163798177264 h
|
|
4.42947648721563 8.89473863982301 -2.98556309086947 c
|
|
4.76704284262376 6.29466543789937 -2.89934122483510 c
|
|
6.33312390116268 10.48027101356401 -2.15661377047458 c
|
|
6.97031679825440 5.29455693608146 -1.90164759794721 c
|
|
3.22685357250253 5.05467379408575 -3.56345033743399 h
|
|
8.53307436519352 9.50054202856037 -1.20852966482549 c
|
|
6.07002670822136 12.54901722651515 -2.21598921310405 h
|
|
7.55217668366016 2.76284377054752 -1.54329868618025 c
|
|
8.78286925566140 6.91122704417875 -1.09147618407335 c
|
|
10.05251171454110 10.79561016054408 -0.51911872322252 h
|
|
9.83900418248593 2.35760915064528 -0.45488971272475 c
|
|
6.30502992757160 1.15941642619418 -2.00364465569435 h
|
|
11.04668864071723 -0.13454390315011 0.35817778076313 c
|
|
6.79821650812943 -7.87445037658857 3.97171071454488 c
|
|
7.73335852236967 -1.26742305206353 6.61903659335209 c
|
|
7.04568185752728 -3.76013704376721 6.37537210387811 c
|
|
9.03073245413691 -0.11571660377549 4.68607658138428 c
|
|
7.62763824794098 -5.09959716849239 4.22547396723615 c
|
|
5.95015440605634 -4.67458426697725 7.89527161719855 h
|
|
9.63179738359239 -1.42560704046095 2.52959885659445 c
|
|
9.53494537087433 1.90428490481015 4.83448680672654 h
|
|
8.93579793721436 -3.91798777257247 2.32018518071792 c
|
|
9.37954249073185 -4.96280687333536 0.57206886520296 h
|
|
11.18033921097762 -1.39653187023420 -1.29789616333041 h
|
|
13.05709155251333 0.22181363361610 0.93471968035309 h
|
|
8.46029789190774 -9.14540484863107 4.30921782579052 h
|
|
5.42466733336336 -8.36754179903783 5.45898848802320 h
|
|
1.60855317594204 -1.26749396791237 -2.11377322223583 cl
|
|
1.46580407800980 2.67220832187393 1.75848795814482 cl
|
|
-0.06535674881897 -2.45996607988144 3.00193005178215 cl
|
|
3.28617789435391 -1.98051499203892 12.22766443137787 s
|
|
7.56037296480859 -9.96839473018612 -0.97718184558476 s
|
|
11.46444614542009 5.26290919322313 0.22429337305809 s
|
|
2.01173799567949 -0.58584766827625 1.15139461166862 c
|
|
3.97364833478317 -1.03785257354627 1.67842561990244 h
|
|
0.41436467289936D-02 0.43779036737795D-02 -.91766408721225D-02
|
|
-.50271745843228D-02 0.13850171740996D-01 -.10499328560183D-02
|
|
-.62401839707450D-02 -.81945926959506D-03 -.24205181932124D-02
|
|
0.25555017861000D-02 0.76842992112675D-02 0.72360433400109D-02
|
|
0.25939053029795D-02 0.47485264498859D-02 -.69071357594161D-02
|
|
-.39542776905005D-02 0.34703436255833D-02 -.16168881350126D-02
|
|
0.79941733679064D-03 0.23235636879038D-02 0.70062304965166D-02
|
|
-.80458927616033D-02 0.10869148822550D-01 -.25462437616487D-02
|
|
-.14812221139098D-02 0.69143606533526D-02 0.38287060569049D-02
|
|
-.47168785249233D-02 0.16817710116903D-01 -.23728789090872D-04
|
|
-.26264973947585D-02 -.83986744222372D-02 0.16467086395364D-02
|
|
-.10429149358543D-01 -.48398957386506D-02 0.53740961639349D-02
|
|
0.48080646249870D-02 -.18844392188437D-02 0.20147059680951D-03
|
|
0.18600331247467D-02 -.39718241642756D-02 -.42342300118659D-02
|
|
-.18776030483761D-01 -.14405911794224D-01 0.10050826763530D-02
|
|
-.10915451457098D-01 0.10763994161949D-01 0.86254267036482D-02
|
|
0.29186731622976D-01 -.28615345967513D-02 -.46611639474241D-02
|
|
-.55139166660712D-02 -.20555966965199D-01 0.26872705883068D-01
|
|
-.18893681993446D-02 0.74723293414480D-03 0.86124472270720D-03
|
|
0.14646901224048D-02 -.50249176015669D-02 -.11824622696763D-04
|
|
-.54554390187006D-03 0.10566933909686D-02 0.15277599316717D-02
|
|
-.18648977379949D-02 0.39382294489176D-02 -.55596531685951D-03
|
|
0.30587236877163D-02 -.45126055030973D-03 0.36218033991549D-02
|
|
0.99541136778098D-03 -.74692868734889D-03 0.97913153314432D-05
|
|
0.76091765479315D-04 0.15868948240172D-02 -.20627424156624D-03
|
|
-.64904652069246D-03 0.45113736113548D-02 -.21269361462892D-02
|
|
0.68674889160156D-03 -.97392650638249D-03 0.51781576003982D-03
|
|
0.43699315205538D-02 -.83744244438689D-03 0.10213345335567D-02
|
|
-.30728774638746D-02 0.69539342972986D-02 0.78544730195677D-02
|
|
-.13244348834225D-01 -.31694118433914D-02 0.42197558500125D-02
|
|
-.48627704376968D-02 0.14831703846216D-02 -.47334435728427D-02
|
|
-.19279877699745D-02 -.10019493812424D-01 0.46915212770270D-02
|
|
-.40113737176450D-02 0.46602825377341D-02 0.64594034276056D-02
|
|
-.77641004679226D-02 0.23556231403945D-02 -.14215264599863D-02
|
|
0.44673669738309D-02 -.12704430160798D-01 0.12635679578027D-02
|
|
-.13603828400443D-01 -.21136938749405D-02 -.16993148532455D-03
|
|
-.52211499446202D-02 -.56460085074958D-02 0.12743768703066D-02
|
|
-.15963849757609D-01 -.68893052669537D-02 0.52557135098245D-02
|
|
0.44267519232444D-02 0.23074964885228D-02 -.77157207637561D-02
|
|
-.11969168946697D-02 -.33629375913888D-02 -.12166977429074D-01
|
|
0.46605841141527D-02 0.10160305828952D-02 0.26088649880345D-02
|
|
0.22888994793823D-02 0.54854497506959D-02 -.19504672682295D-03
|
|
-.10817445040137D-02 0.54158322464796D-02 -.22600377711511D-01
|
|
-.10500197695252D-01 -.13230245850245D-01 -.42456244830098D-02
|
|
0.24273714174226D-01 0.56267962096856D-02 0.24235384375473D-01
|
|
0.16497948822704D-01 -.13007737610133D-01 -.23056687114530D-01
|
|
-.14032436555409D-02 -.12209965182908D-02 -.12100929606974D-02
|
|
0.45815063606795D-02 0.21779942436709D-02 -.19307389761335D-02
|
|
-.51682848190691D-03 -.17188847373949D-02 -.14481606894826D-03
|
|
0.33988431402879D-02 -.30744162863703D-02 0.14099186568351D-02
|
|
0.11557998014110D-02 0.38142892523752D-03 0.23719499868592D-03
|
|
-.40819498211034D-02 -.10788644474750D-02 0.85991748917950D-03
|
|
-.99189315006758D-03 -.23144290602761D-03 0.11350506650851D-02
|
|
-.40954302159435D-02 0.12502754046500D-03 0.27710957471789D-02
|
|
0.13291787845136D-02 0.11433824895116D-03 -.10361283261759D-03
|
|
0.37896400320490D-02 -.55644074904683D-03 0.26116753918391D-02
|
|
-.35211537947462D-02 -.11114607278364D-01 0.31977554213992D-04
|
|
-.31170619327898D-02 -.29629343441548D-02 -.13769108224914D-01
|
|
-.69250391703702D-02 0.27668737385410D-02 -.15940751108339D-02
|
|
0.72059407841844D-02 -.56557480113605D-03 -.76001325503749D-02
|
|
-.38382685884167D-02 -.82844035074039D-02 -.19570781560926D-02
|
|
-.75051118903147D-02 -.37300887716151D-03 -.45053495366884D-02
|
|
0.73339424848433D-02 0.32094867981252D-02 -.33651900150520D-02
|
|
-.64007384502208D-02 -.49743704256436D-04 -.12452921148398D-01
|
|
0.24294138596055D-02 0.68685636671588D-03 -.70590176708939D-02
|
|
-.21415236385431D-02 -.32968615249485D-02 -.18248451568540D-01
|
|
-.16927570840665D-02 0.61734354019256D-02 0.61430483638286D-02
|
|
-.22637195370308D-02 0.12265338405392D-01 -.53248148601247D-03
|
|
0.32921840679375D-02 -.25223172425044D-02 0.37503388097643D-02
|
|
-.27943912931723D-02 -.24499200483846D-02 0.49490013597548D-02
|
|
-.79262946575704D-02 0.19385831878176D-01 0.65238852548045D-02
|
|
-.41637395383720D-04 0.86118620328278D-02 -.15096526905715D-01
|
|
0.17399964291184D-01 -.24689614077723D-01 0.14818392837517D-01
|
|
0.15298668520724D-01 0.28064964047117D-01 0.98137936183990D-02
|
|
-.42852387677452D-03 0.16636813037807D-02 -.17647546927040D-02
|
|
0.65152846031862D-03 0.10329806208105D-02 0.50139781655082D-02
|
|
0.10023966955080D-02 0.95818082847003D-03 -.15015336935914D-02
|
|
0.46996968122296D-02 0.44128032199508D-03 0.86057705377946D-03
|
|
0.70833117334414D-03 -.54239186848055D-03 0.96443121823745D-03
|
|
-.12870638103450D-02 -.70055255488508D-03 -.40955940149711D-02
|
|
-.65505282568017D-04 -.69453411130211D-03 -.14934388191563D-02
|
|
-.16218787984738D-02 -.27323445072113D-02 -.39418385283930D-02
|
|
0.62460997539244D-03 0.25552979535420D-03 0.11396420438484D-02
|
|
0.34599515673888D-02 -.18718586186720D-02 0.19980690788323D-02
|
|
-.87538538422632D-02 -.17031412959502D-03 0.16736009669075D-02
|
|
-.58072819134776D-02 0.17101340158556D-02 0.38451428793127D-03
|
|
-.41907667416906D-02 -.44803925247915D-02 0.60250226923863D-02
|
|
0.19914232172955D-02 0.15461751037427D-02 0.20558850698358D-02
|
|
-.71571985692992D-02 0.68606206897658D-02 -.60503591838377D-02
|
|
-.27268034624512D-02 -.66400978655885D-02 0.94728447854635D-02
|
|
-.94728716877105D-02 -.44404643728625D-02 0.22696637656559D-02
|
|
0.87763840244582D-02 0.47925855048740D-02 -.19609564843915D-02
|
|
-.79248007498488D-02 0.89551111783874D-03 -.73356674509684D-03
|
|
-.30511673712086D-02 -.11904646780698D-01 0.16040329919271D-01
|
|
0.11648831381062D-01 0.93359245607820D-02 -.41680361401396D-02
|
|
0.10487446154934D-01 0.72219320784652D-02 -.86444376783377D-02
|
|
0.91355212099633D-02 0.84067906277758D-03 0.93904271910669D-02
|
|
0.26154623850817D-02 -.48400893752417D-02 0.62650492067520D-03
|
|
0.44522626244849D-02 0.11993783070057D-02 0.58777484103419D-02
|
|
-.42701797594932D-02 -.20399419151917D-02 -.73680317074832D-02
|
|
-.43783555873903D-02 -.80721347070300D-03 -.38673037095985D-02
|
|
0.31449514406527D-02 -.36885978578653D-02 -.69382826523521D-02
|
|
0.10118315792182D-02 -.19153098492967D-02 0.18851984757085D-02
|
|
-.11432358641642D-01 0.21588311557026D-02 -.14134150072519D-03
|
|
0.69776818983838D-02 -.55968394846411D-02 -.78310921001140D-02
|
|
-.14258802878593D-02 -.41905314925124D-03 -.10534282513868D-01
|
|
0.95592318807143D-03 0.79305195236681D-04 0.10013390829751D-01
|
|
-.52211062462465D-02 0.22509524377069D-03 -.60730536962534D-02
|
|
0.13093195644909D-01 -.95029799128050D-02 -.12302607726919D-01
|
|
-.18212049764036D-02 0.30652535404906D-03 0.15145408049189D-01
|
|
-.20645018803318D-02 0.47330978485529D-02 0.14609446548907D-01
|
|
-.37306907416733D-02 0.76279743616557D-02 -.37578677610349D-02
|
|
-.28439093188056D-02 0.36990225525399D-02 -.36235662295543D-02
|
|
0.23609752243697D-02 0.82738085897534D-02 0.92604285870612D-03
|
|
0.29125006919782D-02 -.10474767811408D-02 -.87446131632496D-03
|
|
-.95688090244039D-02 -.70127128121292D-03 -.60607485459171D-02
|
|
0.62902612927453D-02 0.97648728933118D-02 0.22519212853677D-02
|
|
-.32609894260280D-02 0.10152965240484D-01 -.18361485523314D-03
|
|
0.28732446517738D-02 -.92508112834500D-02 0.77921326949792D-03
|
|
-.51096454447848D-02 0.49194801949366D-02 -.31986029325861D-02
|
|
0.11429612111160D-01 0.15832626624929D-01 0.49110519482214D-02
|
|
0.30800238870934D-02 -.14895128514315D-01 -.23781188237134D-02
|
|
-.24694652150759D-02 -.13971869952631D-01 0.18784863594933D-02
|
|
0.12863769880283D-01 -.17064760826592D-02 -.51749737946349D-03
|
|
0.74609122831868D-02 -.85348147076828D-02 0.60410318645829D-02
|
|
0.45173686150603D-02 -.85030356032481D-03 0.55438353758959D-02
|
|
-.65108417488138D-03 -.83496831793198D-03 0.26139559185989D-02
|
|
0.20632802936547D-02 0.24159456178513D-02 0.18011076525735D-03
|
|
0.45385796946667D-02 -.43350683619733D-02 0.13770520959925D-02
|
|
-.67710110483678D-02 -.43482859091342D-02 0.62130163440815D-02
|
|
0.58551142334764D-02 0.86687288588390D-03 0.10779026703814D-03
|
|
0.38730667727844D-03 0.10662358411429D-01 0.57698289398801D-03
|
|
0.82296398756211D-03 -.17889156666748D-02 -.18358251262960D-02
|
|
0.82688418775439D-03 -.38439664374481D-02 -.96063560289592D-02
|
|
0.22278756251388D-02 0.79160127232059D-05 0.47157494374232D-02
|
|
0.74180912053430D-02 0.13104616460639D-03 -.10744883593165D-02
|
|
0.32014373369035D-02 -.53766080572679D-02 0.36112824161670D-02
|
|
0.53784777930496D-02 0.89625486777149D-03 -.10176694028998D-02
|
|
0.38319980266122D-02 -.17219061379436D-02 -.21940746564069D-02
|
|
0.32355224142293D-02 0.12911236914449D-02 0.52846580451240D-02
|
|
0.37072999670476D-02 -.42847202982571D-02 0.15099058032265D-02
|
|
0.27863052637771D-02 0.79504229357440D-02 -.12158167500878D-01
|
|
-.88963992259432D-02 0.69109088185992D-02 0.92454864167812D-02
|
|
-.82966253386785D-02 -.12364072403640D-01 -.28088550604028D-02
|
|
-.26636641049950D-02 0.68362379967331D-03 -.10144644577522D-02
|
|
-.41891637145253D-02 0.16765922397406D-02 -.23615274440608D-02
|
|
cycle = 5 UFF energy = 0.5092848640 |dE/dxyz| = 0.136929
|
|
-5.97536065653141 -5.16486042616136 -4.99484128759931 c
|
|
-5.33364163864019 -7.04104931707351 -4.45827909163296 h
|
|
-3.91130931021883 -3.81870779898056 -6.36052617747253 c
|
|
-3.80051427382224 -1.18417780813179 -6.51170940203922 n
|
|
-1.53972293242503 -0.62219942427516 -7.89106453140517 c
|
|
-0.41279734233183 -2.80549564258091 -8.61213832928939 c
|
|
-1.88270044330634 -4.89127647123607 -7.73021363260553 n
|
|
-1.25907421488652 -7.55281326408530 -7.82769329981377 c
|
|
-0.84835203346719 -7.98262742972374 -9.83052529721562 h
|
|
-2.97279930354334 -8.62354938693252 -7.34973561144844 h
|
|
1.96752748701889 -3.24358374564821 -10.08431483674382 c
|
|
2.78547088704980 -1.42166004799744 -10.57745311755864 h
|
|
1.59703334540751 -4.33671634171992 -11.83569366605736 h
|
|
3.35234064087812 -4.34265530760512 -8.95001926973304 h
|
|
-0.85768621122956 1.79939225476001 -8.14843337927180 c
|
|
1.22550224175576 2.61324932740905 -9.55230620419975 o
|
|
-6.59703863990753 -3.70366085650036 -2.74640879020009 n
|
|
-6.61055257922537 -1.76312852902275 -2.88658425271962 h
|
|
-8.38449456141181 -5.36847547527757 -6.63571745150579 c
|
|
-9.02930051177489 -3.41781104431891 -7.11411081193290 h
|
|
-10.49715953747040 -6.69708127236540 -5.15504975307379 c
|
|
-9.91165494873184 -8.61829101153386 -4.57033917580889 h
|
|
-12.24530523780122 -6.85403929971931 -6.28715031316478 h
|
|
-10.96716597979494 -5.63107863708329 -3.40428906928312 h
|
|
-7.89910325212173 -6.79679417023883 -9.11267543075393 c
|
|
-7.29546113092318 -8.76195399831115 -8.75273062821538 h
|
|
-6.40961180440930 -5.85746259014714 -10.26287325841234 h
|
|
-9.62525090483523 -6.86732314583167 -10.29191683256698 h
|
|
-1.75376725016628 6.34570224042567 -6.87278776467399 c
|
|
0.14169102480080 6.62618238875812 -7.61762626946915 h
|
|
-1.81184154233189 7.08425032922650 -4.15255860176214 c
|
|
-3.59369979769466 6.11680173401068 -2.46159696682404 n
|
|
-2.99936627472969 7.20678456496098 -0.05668317497277 c
|
|
-1.02692944296063 8.81665065942377 -0.31600985715679 c
|
|
-0.25897441147933 8.86324622573978 -2.90391564350193 n
|
|
1.97323479451723 10.03613082777158 -3.96230589258862 c
|
|
1.83023220646717 12.06978899125890 -3.49738546784032 h
|
|
1.83898655366097 9.91096690159305 -6.03189578864698 h
|
|
0.26905061896130 10.45862162860531 1.59425700857075 c
|
|
-0.63569355009478 10.18823803212676 3.42143795645217 h
|
|
0.18152731756156 12.48634142639065 1.06116650153535 h
|
|
2.30082261614454 9.94870314271520 1.74650013970779 h
|
|
-4.33060297729241 6.46367735324768 1.96077310308195 c
|
|
-3.90094509811708 7.32601975093895 4.42073450343000 o
|
|
-2.45308436001816 3.68560688643871 -7.03811511140274 n
|
|
-3.73494633812922 2.98447542522547 -5.74893554777155 h
|
|
-3.67463329717397 7.89416756146375 -8.43732804877285 c
|
|
-5.60274302941067 7.54158455188856 -7.65965728860649 h
|
|
-3.63195768212764 7.04097280636064 -11.21026108161550 c
|
|
-4.98533379953427 8.13081400319637 -12.36807740792967 h
|
|
-4.14631257850763 5.00895427604974 -11.37397375356691 h
|
|
-1.72191597975995 7.25841566524089 -12.03711683821890 h
|
|
-3.14471828000165 10.74365606144949 -8.29930339221536 c
|
|
-1.25872033790558 11.20514988724316 -9.06533026974997 h
|
|
-3.23333202626111 11.44788157401595 -6.31896232361027 h
|
|
-4.55815598125587 11.82813258971766 -9.39474608991166 h
|
|
-7.82469992681161 3.59451468182330 3.58276086379116 c
|
|
-7.13810169684354 4.27548422468247 5.39620992707284 h
|
|
-7.38559419270343 0.81553444844754 3.39942344679725 c
|
|
-7.14246950490024 -0.42354453990929 1.08385290875977 n
|
|
-6.69536935894954 -3.02534504466372 1.67972114965501 c
|
|
-6.75222215442255 -3.34165107416661 4.21900832584369 c
|
|
-7.26266166186778 -0.96268143526641 5.39300821205701 n
|
|
-7.21393883980026 -0.35087113158245 8.05960336421361 c
|
|
-8.62709764026169 -1.59375926771901 8.96889363996405 h
|
|
-7.92527182041355 1.58612705899787 8.28108717353551 h
|
|
-6.43496810262852 -5.68393653654968 5.78012122805904 c
|
|
-6.19580238481594 -7.29151339244968 4.51836501834065 h
|
|
-8.08304411644921 -6.01442684371542 7.03592948171485 h
|
|
-4.74302586634305 -5.51933474592757 7.01212640119232 h
|
|
-6.27220054694741 -4.63478679784042 -0.22368644673613 c
|
|
-5.68285232122881 -7.19007411349217 0.09111521593066 o
|
|
-6.45437384222406 4.83172007710863 1.53549699742713 n
|
|
-6.41519603239362 3.93484102874829 -0.19330653528440 h
|
|
-10.65331934855706 4.26248802806100 3.27240375320814 c
|
|
-11.27153642406983 3.63846591306242 1.35447036448378 h
|
|
-11.02448133333560 7.13445523881816 3.46709772356567 c
|
|
-13.02628093673049 7.66958076997492 3.20583417944521 h
|
|
-9.90102841492001 8.13511516440433 1.99696733207815 h
|
|
-10.38611675381853 7.84962854336347 5.32612672305274 h
|
|
-12.32911411510632 2.94239948569813 5.23617009988677 c
|
|
-11.82931765712243 3.52090472704566 7.17750437920554 h
|
|
-12.15822287044398 0.85013917454330 5.11301026178977 h
|
|
-14.34658001601647 3.40715425322970 4.93507838377784 h
|
|
-4.59665080843497 -0.66254105558891 9.24982311074911 c
|
|
-2.49131954409622 0.51880709511688 8.22865900175866 c
|
|
-4.34297792952372 -2.17491539157974 11.35159828772907 c
|
|
-0.12566215159863 0.06455224781960 9.24343914177381 c
|
|
-2.73318580154562 1.72869523069260 6.55108971038180 h
|
|
-2.01411854258818 -2.58300427349229 12.38570840472618 c
|
|
-6.01112189717246 -3.11692743229161 12.17879507919504 h
|
|
2.17344884629844 0.91361609111118 8.35090624458720 c
|
|
0.05121260930185 -1.47009784392069 11.27430637329288 c
|
|
-1.81811233424342 -3.84447792335171 14.06447067545396 h
|
|
4.19610533422681 0.01285231147108 9.64422150615994 c
|
|
2.47076646319312 2.12263889067492 6.68600400965604 h
|
|
7.00479990113376 0.24664418544043 8.97506141144509 c
|
|
7.49616020920593 2.26678849206930 8.75051430925730 h
|
|
8.17257890013400 -0.41031200146127 10.62983318145878 h
|
|
0.95577479543339 -8.27209068622445 -6.10872220511839 c
|
|
0.91567084169487 -7.74865872363385 -3.53931480542695 c
|
|
3.01635628556723 -9.46900212163133 -7.15389487961252 c
|
|
2.99190927426277 -8.33044629093849 -2.06182905329002 c
|
|
-0.75344451119209 -6.80620670238724 -2.72603383024727 h
|
|
5.04754310724591 -10.08521869709647 -5.68630016513672 c
|
|
3.06059554192220 -9.89648084880614 -9.19543766184309 h
|
|
3.33476416561813 -7.80324038151621 0.46836797595882 c
|
|
4.99078405900554 -9.46920929489755 -3.16552235280155 c
|
|
6.72005876578101 -11.03326596047681 -6.55407487523489 h
|
|
5.63414935538556 -8.47806843766218 1.37899460657135 c
|
|
1.97185217213319 -6.85409796699612 1.71661496883656 h
|
|
4.43599288213130 8.88603693104511 -2.98010905060945 c
|
|
4.77391916676037 6.29029334501056 -2.89389339525014 c
|
|
6.33044519236846 10.46839141309301 -2.15786441898160 c
|
|
6.97178080040966 5.29601326452330 -1.89806478597144 c
|
|
3.23647205231657 5.05527806775401 -3.55708655948300 h
|
|
8.52355603854911 9.48653426131649 -1.21203613774832 c
|
|
6.07361963321197 12.53862139760495 -2.21575532443274 h
|
|
7.54733078162166 2.77939284208239 -1.54533011274012 c
|
|
8.77969060258843 6.90487497476152 -1.09216838816399 c
|
|
10.04099748536156 10.77924092372674 -0.52402458122985 h
|
|
9.83281191864066 2.37321498978637 -0.45375307502591 c
|
|
6.30791500009445 1.17360385003946 -2.00564861595854 h
|
|
11.03137497512931 -0.13380089669463 0.35892583894115 c
|
|
6.78955913972302 -7.86386755449356 3.96581547462639 c
|
|
7.72839240080761 -1.26924022852517 6.61014734294870 c
|
|
7.04846194988063 -3.75718831330957 6.37057135494118 c
|
|
9.02810793493196 -0.12188214195759 4.68499987545642 c
|
|
7.62392441102283 -5.09115628213878 4.22297195062125 c
|
|
5.95727164440986 -4.67012966076772 7.88897694889258 h
|
|
9.62335257830846 -1.42717804817665 2.53283582575621 c
|
|
9.53477362127432 1.89326053077154 4.83393955187236 h
|
|
8.93406750355993 -3.91488184154434 2.32552114106836 c
|
|
9.37884156984556 -4.95897806777066 0.58204612171683 h
|
|
11.17816370003484 -1.39658535996834 -1.30369307400829 h
|
|
13.05020867376850 0.22193846861317 0.93620582643675 h
|
|
8.45772585132867 -9.14031794251074 4.30537592678804 h
|
|
5.41842861951297 -8.36899410790246 5.46035079496179 h
|
|
1.60426865883521 -1.26549370276317 -2.11110942015838 cl
|
|
1.46218073185405 2.67063361295606 1.75247653825439 cl
|
|
-0.06947158455533 -2.45506046870744 3.00022407413246 cl
|
|
3.28568164782513 -1.99201812789422 12.24492355714088 s
|
|
7.57509067298290 -9.97814437160323 -0.98748718200326 s
|
|
11.47831362053123 5.27791871814344 0.22956490176358 s
|
|
2.01406672438737 -0.58648097277547 1.15226632406845 c
|
|
3.97896058359024 -1.03988232167380 1.68125498145077 h
|
|
0.29737747049952D-02 0.39443076772230D-02 -.52133888351488D-02
|
|
-.33190894314072D-02 0.11390815241026D-01 -.27416759054140D-02
|
|
-.69832790246785D-02 -.22440603063028D-02 -.24312253546976D-02
|
|
-.19900032962491D-02 0.81476608275437D-02 0.84096731699673D-02
|
|
0.10687903595594D-01 0.11036672289737D-01 -.11021923233275D-01
|
|
-.73183806818772D-02 0.47888154470161D-02 0.13621067017555D-04
|
|
0.47961995295785D-02 -.80785930364161D-03 0.49091684556368D-02
|
|
-.63465893719044D-02 0.84607722600093D-02 -.15374627429713D-02
|
|
-.21792979535878D-02 0.75129885818983D-02 0.19077489347474D-02
|
|
-.58642273519343D-02 0.15498784964748D-01 -.12474907680602D-03
|
|
-.22422753895206D-02 -.53582683175254D-02 0.84619517583377D-03
|
|
-.99378566928111D-02 -.46994675915015D-02 0.52299937726412D-02
|
|
0.41277066802103D-02 -.26843533714517D-02 -.68130366061728D-03
|
|
0.22321727150859D-02 -.46364015356344D-02 -.30645706325271D-02
|
|
-.24455209787795D-01 -.23569040288377D-01 0.47494798282778D-02
|
|
-.10761732870412D-02 0.12158169653985D-01 0.14189378841863D-02
|
|
0.26389590677490D-01 -.61613121826455D-02 -.70364361652069D-02
|
|
-.60006594814221D-02 -.11117191370904D-01 0.21264976325258D-01
|
|
-.39319896834347D-04 0.83604938833897D-03 0.12351315009277D-02
|
|
0.39204441011986D-03 -.30394870430324D-02 -.42178283268864D-03
|
|
0.74483727019695D-03 0.13405564429637D-02 0.66428118406765D-03
|
|
-.14152863177855D-02 0.27993704083028D-02 -.10004453440312D-03
|
|
0.18054335203426D-02 -.46810531275581D-03 0.30260592005351D-02
|
|
0.86056024205238D-03 0.11360886712926D-03 0.12313654939608D-02
|
|
-.51477547827296D-03 0.15628180356313D-02 0.10931296889842D-02
|
|
-.32302924143441D-03 0.35365547726982D-02 -.18527671397069D-02
|
|
0.13160545527372D-02 -.34148168274475D-03 -.36584571239084D-04
|
|
0.31631062306162D-02 -.75202199654177D-03 0.10411144597285D-03
|
|
-.20008873421679D-02 0.34970466845341D-02 0.58525852615258D-02
|
|
-.10946689933807D-01 -.66881650446117D-03 0.45733331755750D-02
|
|
-.41762488675026D-02 0.25047331494837D-02 -.63784758168307D-02
|
|
-.44300535325622D-02 -.11285447931988D-01 0.10923500387361D-02
|
|
-.47586938295093D-02 0.64002359070817D-02 0.17326380638513D-01
|
|
-.98903341846447D-02 -.25694186202451D-03 -.33730869925488D-02
|
|
0.83893701121522D-02 -.91194514988315D-02 0.29679219047966D-02
|
|
-.10173434185298D-01 -.22058541597575D-02 -.26140486549211D-03
|
|
-.69897716441728D-02 -.42773026490981D-02 0.15879501834153D-02
|
|
-.15705650836971D-01 -.63118930767604D-02 0.36865912392230D-02
|
|
0.22974152517820D-02 0.17903440667258D-02 -.54405587316347D-02
|
|
-.10111806934503D-02 -.32423600987921D-02 -.11707549650843D-01
|
|
0.44927081696595D-02 0.22600504726397D-02 0.18423750524418D-02
|
|
0.33183871838534D-02 0.46807520318576D-02 -.67056456017679D-03
|
|
0.28079308059970D-02 0.55575005793485D-02 -.33300102479940D-01
|
|
-.68921681939732D-02 -.75142910473838D-02 0.61703674706008D-02
|
|
0.23743417721054D-01 0.93568827454245D-02 0.20766314361799D-01
|
|
0.83508885715094D-02 -.12559121856256D-01 -.15812709296235D-01
|
|
-.27842284022628D-03 -.17448908076036D-02 0.14630365777322D-03
|
|
0.23656870206513D-02 0.17242726031597D-02 -.14705579392489D-02
|
|
-.21919354325510D-03 -.10666258608523D-02 0.12368678836990D-02
|
|
0.24354893192131D-02 -.25243438963437D-02 0.57150353009475D-03
|
|
0.84659693570330D-03 -.10661250817122D-02 0.35244643843676D-03
|
|
-.28251429048981D-02 -.10359406978771D-02 0.42329509853836D-03
|
|
-.10015162197630D-02 -.15150257044022D-02 0.32000542564315D-03
|
|
-.31070240616928D-02 0.28892841649317D-03 0.23768470283185D-02
|
|
0.11157946445263D-02 0.37087606742419D-03 0.91619563134941D-03
|
|
0.26945118072898D-02 0.24412847381998D-03 0.19544653814122D-02
|
|
-.13586401687520D-02 -.78233629348072D-02 -.79850117856953D-03
|
|
-.33788128337347D-02 -.42074075546141D-02 -.10579597898647D-01
|
|
-.76455528907634D-02 0.37796022132399D-02 -.33980312597926D-03
|
|
0.53491047925630D-02 0.30762252645939D-02 -.95406632372033D-02
|
|
-.15960575347464D-02 -.18806752376413D-01 -.38899518903377D-02
|
|
-.75743891672870D-02 0.23237516183284D-02 -.72401466203320D-02
|
|
0.78400731083144D-02 0.32178288902831D-03 0.15289010309663D-02
|
|
-.47176015161814D-02 0.29366446359924D-03 -.97888521542746D-02
|
|
0.47561104656660D-03 -.20342426111378D-03 -.76545356171054D-02
|
|
-.29374854205514D-02 -.20782529312662D-02 -.17285762799305D-01
|
|
-.17898536150343D-02 0.41698371815249D-02 0.37692019171687D-02
|
|
-.20994806412089D-02 0.11791375012284D-01 -.41565708700804D-03
|
|
0.20127431843448D-02 -.23730965538207D-02 0.45079937947907D-02
|
|
-.17445657290412D-02 -.15871611072755D-02 0.53346867147080D-02
|
|
-.92424876002473D-02 0.29301630775676D-01 0.11812008960007D-01
|
|
0.18691622386805D-02 -.28900714133548D-02 -.11206816259872D-01
|
|
0.12857542896175D-01 -.22319886850932D-01 0.17059529508883D-01
|
|
0.11473910635812D-01 0.20888744915293D-01 0.21528287673225D-02
|
|
0.11644099127302D-02 0.54176785461937D-03 -.12286843355389D-02
|
|
-.16548383792244D-03 0.72250287224042D-03 0.28626685716566D-02
|
|
0.12483711298933D-02 -.59208547430897D-03 -.11445691545294D-02
|
|
0.34544081118021D-02 0.92142606180517D-03 0.53619218207822D-03
|
|
0.16762936047987D-02 -.28311891269525D-04 -.12537373296254D-03
|
|
-.75473992449866D-03 -.27780707734353D-03 -.29996794755903D-02
|
|
0.54461012035728D-03 0.53471181022547D-03 -.19585503559398D-02
|
|
-.13033386538895D-02 -.23904343795984D-02 -.30130718228730D-02
|
|
0.66036453441868D-03 -.74055895275551D-03 0.86830198267479D-03
|
|
0.19890568723259D-02 -.16550463955476D-02 0.16834495010961D-02
|
|
-.39445466082474D-02 -.13261350289713D-02 0.34314225279190D-02
|
|
-.32559517493729D-02 0.13575741416493D-02 0.17194040962513D-02
|
|
-.44313531580926D-02 -.23647186583888D-02 0.33874178054853D-02
|
|
0.37766067411323D-02 0.21873195583742D-03 0.30127760640713D-02
|
|
-.72410290770220D-02 0.57570490265261D-02 -.47636025926220D-02
|
|
-.27803535857890D-02 -.36863531103667D-02 0.53895173006691D-02
|
|
-.92287691009582D-02 -.47366074679282D-02 0.26829420331989D-02
|
|
0.13064374163915D-02 0.39217490223548D-02 -.14060531152529D-02
|
|
-.95238626301983D-02 0.39797190611677D-02 -.47125412556296D-02
|
|
-.30035248514475D-02 -.11259198814320D-01 0.15116329339670D-01
|
|
0.76704707690162D-02 0.97644829059110D-02 -.41917827570936D-02
|
|
0.11018626739519D-01 0.66106963530825D-02 -.74196896083584D-02
|
|
0.90131526736137D-02 0.32425644857693D-03 0.46447606956798D-02
|
|
0.35110256316594D-02 -.30041984664489D-02 0.11081999875438D-02
|
|
0.57242351582905D-02 0.64249472166695D-03 0.79318680152446D-02
|
|
0.14254305790108D-03 -.26079302946832D-02 -.44251669314261D-02
|
|
-.20900907179319D-02 -.18759751920024D-02 -.21917875690111D-02
|
|
0.45965596734467D-03 -.23180663257953D-02 -.54817075700074D-02
|
|
0.33748274981745D-02 -.21934467986848D-02 0.25651168735250D-02
|
|
-.10142079733030D-01 0.15148946538795D-02 -.11708263498677D-02
|
|
0.32072881737118D-02 -.32528839411385D-02 -.54215345467104D-02
|
|
-.91407152441018D-03 -.66158980296139D-03 -.10558124348996D-01
|
|
-.24447720262091D-02 -.32415297476930D-03 0.32892232632584D-02
|
|
-.99121500922245D-02 0.23413064845534D-02 -.48822064792995D-02
|
|
0.12283398381013D-01 -.89369448995804D-02 -.11722210565563D-01
|
|
-.43962926205331D-02 -.14294023123851D-03 0.12034566969606D-01
|
|
-.93576407502405D-03 0.39235536478417D-02 0.14395986168750D-01
|
|
0.74444864229080D-03 0.56680358184469D-02 -.16642736277392D-02
|
|
-.32904667795226D-03 0.26519806674468D-02 -.26741770085697D-02
|
|
0.11138681142171D-03 0.61064933331964D-02 -.30972049922102D-03
|
|
0.47318320516671D-02 -.11954505220049D-02 0.61010120217819D-03
|
|
-.84476753340501D-02 0.47748537832800D-03 -.55476654679741D-02
|
|
0.28559110203688D-02 0.64103508980219D-02 0.84604406905380D-03
|
|
-.28268130196173D-02 0.10359358727069D-01 0.46558776028704D-04
|
|
-.10806663401631D-02 -.30322379450559D-02 -.15007648006593D-02
|
|
-.93851913593401D-02 0.27024274908708D-02 -.53489764079538D-02
|
|
0.10707661070975D-01 0.15032332082312D-01 0.46220881403890D-02
|
|
0.65371865760007D-03 -.12105068522153D-01 -.41182939149821D-02
|
|
-.12196825928127D-02 -.13680674282843D-01 0.22217622226321D-02
|
|
0.88714756730407D-02 -.40925390430917D-02 0.12673168065227D-02
|
|
0.62967832233039D-02 -.41297216031597D-02 0.65780154088798D-02
|
|
0.48859882862252D-02 -.28886746752354D-02 0.21338996636363D-02
|
|
0.13586482891598D-02 0.12775098548113D-03 0.14878918374345D-02
|
|
0.21583045445967D-02 -.10247605566644D-03 0.98022913792269D-04
|
|
0.53441357009002D-02 -.41363885958222D-03 0.12644963411567D-02
|
|
-.59515921308114D-02 -.37459634816264D-02 0.53495629859064D-02
|
|
0.37904139565161D-02 -.72987838367801D-03 0.32230450720972D-02
|
|
0.29410947733376D-03 0.93174108034328D-02 0.48535982934489D-03
|
|
0.93941670251645D-03 -.97634954158989D-03 0.53900538796802D-03
|
|
0.63726007271073D-03 -.32804657608675D-02 -.83936109965128D-02
|
|
0.31480316845069D-02 -.10129207467921D-02 0.31648885700704D-02
|
|
0.97368895369025D-02 0.53293746298791D-03 -.64330386162399D-03
|
|
0.50027316441184D-02 -.70454866216248D-02 0.39799122089241D-02
|
|
0.46130628510416D-02 -.10597237675909D-03 0.59048341047180D-03
|
|
0.35982718178406D-02 -.14893396305238D-02 -.18632514362173D-02
|
|
0.30057480443484D-02 0.10733930840265D-02 0.48444807338595D-02
|
|
0.35032098256872D-02 -.39189485936423D-02 0.14802124373093D-02
|
|
0.42928526255269D-02 0.46272968949106D-02 -.73724775749147D-02
|
|
-.38499695455761D-02 0.41687635299977D-02 0.77252065233427D-02
|
|
-.33615018095326D-02 -.93559853824008D-02 -.71276149074278D-03
|
|
-.31303173948671D-02 0.75416484878938D-03 -.12261835875921D-02
|
|
-.31863814920384D-02 0.14026678101304D-02 -.20397850148693D-02
|
|
cycle = 6 UFF energy = 0.4850936656 |dE/dxyz| = 0.108621
|
|
-5.98126790553731 -5.18004970337508 -4.97905625917536 c
|
|
-5.32339747954777 -7.06830501871555 -4.45761412183702 h
|
|
-3.90360029451996 -3.82976149429547 -6.35105394357912 c
|
|
-3.80643024959459 -1.18588897976755 -6.52669129388797 n
|
|
-1.53575741885034 -0.62475839237671 -7.88147852677494 c
|
|
-0.40408912462496 -2.80220660582809 -8.60888802515027 c
|
|
-1.88266018678168 -4.90407916929249 -7.74631314231650 n
|
|
-1.24438352268705 -7.57508304096497 -7.82285327748570 c
|
|
-0.84518980697698 -7.99721372066636 -9.83854436813752 h
|
|
-2.96249564028842 -8.65903101904114 -7.34970663087966 h
|
|
1.97215542144184 -3.22626045787460 -10.08777599263519 c
|
|
2.80738823151287 -1.41158792863495 -10.58866242520723 h
|
|
1.58693689871558 -4.33293023704574 -11.83647566682252 h
|
|
3.34913261541593 -4.33463071316641 -8.94067485459289 h
|
|
-0.83312810086954 1.80138265146891 -8.14266219967218 c
|
|
1.25970447595401 2.59745190084978 -9.57747863333705 o
|
|
-6.65977163833569 -3.69044719763425 -2.74555939834364 n
|
|
-6.59895508677709 -1.72461375459384 -2.94101871828484 h
|
|
-8.37876204548401 -5.36862874806147 -6.63566967795955 c
|
|
-9.03294285325361 -3.40698940800084 -7.11441662515823 h
|
|
-10.49592347739153 -6.70002071163006 -5.15997856571907 c
|
|
-9.90768270610161 -8.62681907407610 -4.56903420800761 h
|
|
-12.25202113083933 -6.85313738198122 -6.29476713560531 h
|
|
-10.96958455719216 -5.62899412180282 -3.40349355245857 h
|
|
-7.90045829756259 -6.80094910284964 -9.11083810444645 c
|
|
-7.29399443725067 -8.77153141615184 -8.74832201573636 h
|
|
-6.41021316420618 -5.85483777108508 -10.26460256622728 h
|
|
-9.63460698869288 -6.86559986030156 -10.29442769630260 h
|
|
-1.74263544150892 6.33689229131304 -6.89007319204816 c
|
|
0.16748319746319 6.63335775122417 -7.62519575594358 h
|
|
-1.79488585730555 7.08231664695592 -4.15543315119472 c
|
|
-3.59975685081682 6.13168681016540 -2.46342746830622 n
|
|
-2.99170201907259 7.19880319610303 -0.05742098656240 c
|
|
-1.01756274289532 8.80725431512577 -0.30638297131453 c
|
|
-0.26276170777648 8.89464878118468 -2.90955537302969 n
|
|
2.00030438190244 10.04052332157061 -3.96312557391392 c
|
|
1.84127607496363 12.08172804150251 -3.50000793075233 h
|
|
1.87286044027757 9.92552596151530 -6.04274556895705 h
|
|
0.25936924047899 10.45386796633649 1.60955727360163 c
|
|
-0.63309932963894 10.19525798874129 3.44694443013469 h
|
|
0.17172972760364 12.48459389941538 1.05568154218266 h
|
|
2.29685810394735 9.93693497263661 1.74717354558038 h
|
|
-4.31574774879401 6.45669116490318 1.97834457020425 c
|
|
-3.87821887993568 7.35712501342428 4.44411588267902 o
|
|
-2.51218546438127 3.67892703361857 -7.08301482549836 n
|
|
-3.76608591554175 3.01176479395950 -5.70416629978843 h
|
|
-3.67097610161903 7.89431707653037 -8.43299590899493 c
|
|
-5.61297281853714 7.53723754067974 -7.65582041423927 h
|
|
-3.63092032643261 7.04653146340819 -11.20986440398833 c
|
|
-4.99260745204013 8.13727450221435 -12.37129006759594 h
|
|
-4.14907104154747 5.00719532549475 -11.37462861536795 h
|
|
-1.71304376146970 7.26066004091102 -12.03908356474914 h
|
|
-3.14236873041843 10.74328073585163 -8.30344411936980 c
|
|
-1.24999500897534 11.20498097200236 -9.07112294313593 h
|
|
-3.23620780358237 11.44800237766953 -6.31759710940815 h
|
|
-4.56630919947647 11.82963232848138 -9.40028888323152 h
|
|
-7.81837384974413 3.61595830588749 3.58987433752186 c
|
|
-7.13281775376063 4.28025232367969 5.42371104536588 h
|
|
-7.37261618251620 0.82133157407226 3.41127241084414 c
|
|
-7.15638129071619 -0.42747455170638 1.08678946334331 n
|
|
-6.68456374886057 -3.02043598712075 1.68151607704759 c
|
|
-6.73492083394905 -3.34547600159530 4.21912477473606 c
|
|
-7.27892992907159 -0.96828843452134 5.40803387647676 n
|
|
-7.20214525475184 -0.34967335563299 8.08462127168763 c
|
|
-8.63214322922144 -1.59522104315115 8.98376115661322 h
|
|
-7.92053981890294 1.59280351648998 8.31973043268580 h
|
|
-6.43209876698815 -5.69607574442923 5.76719094661538 c
|
|
-6.19099191370767 -7.31721404116657 4.51953343735518 h
|
|
-8.09023917924574 -6.00928906814036 7.02827893031473 h
|
|
-4.73636371224960 -5.51425401145865 7.00216615750087 h
|
|
-6.26170773068739 -4.64952686265784 -0.21871911668376 c
|
|
-5.67935090355452 -7.22261184345168 0.12223465939616 o
|
|
-6.49824856112602 4.87636759159650 1.49940604297214 n
|
|
-6.44620352885107 3.87913097765929 -0.21018750263564 h
|
|
-10.64979751204864 4.25847626751755 3.27497208905801 c
|
|
-11.27351080160485 3.63635827810847 1.34357237572533 h
|
|
-11.02791980413276 7.13157354533374 3.47131945222819 c
|
|
-13.03636046010564 7.66886284776492 3.20396440244410 h
|
|
-9.90206667549322 8.13680823873368 1.99419157608204 h
|
|
-10.38330418207647 7.85125140499020 5.33494073944105 h
|
|
-12.32876331292466 2.94586159050807 5.23936506551010 c
|
|
-11.82589500895503 3.52658097808715 7.18593988240679 h
|
|
-12.15942116265476 0.84839982579637 5.11050023701764 h
|
|
-14.35423379101912 3.41098151719764 4.93093416534217 h
|
|
-4.57657723070502 -0.66346826175335 9.24725034196111 c
|
|
-2.47366399711851 0.51280811187542 8.23265792055792 c
|
|
-4.33059658353047 -2.16410005941967 11.33820206654717 c
|
|
-0.12698396780263 0.05740169975650 9.24350331654332 c
|
|
-2.71914199569952 1.71550211797872 6.56156029937356 h
|
|
-2.00825874879500 -2.56520953874615 12.36039540011014 c
|
|
-5.99215099856133 -3.10810010607199 12.17444780408554 h
|
|
2.14887794266596 0.90034573023594 8.35891897455816 c
|
|
0.05937270937951 -1.46578581216988 11.26701971419006 c
|
|
-1.81148731171142 -3.82175902625593 14.03373960218258 h
|
|
4.17021187795104 -0.00357489523877 9.64893375650827 c
|
|
2.44997264945561 2.10844193052436 6.70280240289896 h
|
|
6.98620061675108 0.24572971930055 8.95450571296007 c
|
|
7.49014257852830 2.27705242842465 8.74957144165407 h
|
|
8.16377928621304 -0.41329039237896 10.61852495183392 h
|
|
0.96707971865518 -8.26795160996308 -6.09284023941443 c
|
|
0.93159161211695 -7.74991439044152 -3.52903052789916 c
|
|
3.01052179398673 -9.46105206189206 -7.13547735566325 c
|
|
2.99594622892936 -8.32856344354690 -2.06629861429459 c
|
|
-0.73176865768561 -6.80935070680564 -2.72545121807249 h
|
|
5.02800482845150 -10.07026653992058 -5.66655064615499 c
|
|
3.06358306032986 -9.89581117831377 -9.17441612621859 h
|
|
3.33314430793377 -7.80571193486296 0.43974514249121 c
|
|
4.98903926422411 -9.46488193829208 -3.15461468511836 c
|
|
6.69549222852315 -11.01496008769368 -6.52990090812376 h
|
|
5.63314437406992 -8.47658766336943 1.34838704596567 c
|
|
1.97562124501217 -6.86320336070407 1.68774217602867 h
|
|
4.44551156792163 8.87000793661610 -2.97086241809752 c
|
|
4.78702532094286 6.28196045030469 -2.88340464530589 c
|
|
6.32677377433506 10.44741389784047 -2.15948267414915 c
|
|
6.97103171018983 5.30014009360870 -1.89319853361622 c
|
|
3.25416703599568 5.05577878569718 -3.54521142077295 h
|
|
8.50597948245862 9.46136183617047 -1.21854075730877 c
|
|
6.08029881529277 12.51838437051931 -2.21542254102317 h
|
|
7.54081622608942 2.80682397548949 -1.54763581946813 c
|
|
8.77812980961151 6.89338483924432 -1.09129271555768 c
|
|
10.01959097177992 10.74838226008635 -0.53314787262673 h
|
|
9.82233913015837 2.40201876211716 -0.45067395523918 c
|
|
6.31275156769637 1.20083004306026 -2.00970499466805 h
|
|
11.00386575064281 -0.13140228130429 0.35959539840340 c
|
|
6.77349494067180 -7.84554504443356 3.95432775129927 c
|
|
7.71885544295733 -1.27114081386648 6.59490717018166 c
|
|
7.05253729678867 -3.75262692194740 6.36184316147334 c
|
|
9.02283803334151 -0.13202575044073 4.68349482145431 c
|
|
7.61609703831719 -5.07723243102866 4.21873802349273 c
|
|
5.97051040241899 -4.66185998671697 7.87734468890828 h
|
|
9.60835888674736 -1.42969258277755 2.53694796800707 c
|
|
9.53449105923382 1.87277343203733 4.83290491241961 h
|
|
8.93098227461672 -3.90904471965643 2.33397986545791 c
|
|
9.37757114688132 -4.95192871969334 0.60060214692582 h
|
|
11.17347692685340 -1.39609078952796 -1.31398671780983 h
|
|
13.03586895757687 0.22202902276400 0.93882716151851 h
|
|
8.45189858074704 -9.12976246634153 4.29778991644011 h
|
|
5.40687367742865 -8.37124496738118 5.46204271525990 h
|
|
1.59616486747616 -1.26178099694727 -2.10618056667316 cl
|
|
1.45534782170505 2.66773087628390 1.74117344375191 cl
|
|
-0.07726262712708 -2.44583899599034 2.99695859711773 cl
|
|
3.28347354554001 -2.01208547906431 12.27512801590196 s
|
|
7.60007596487953 -9.99518592537007 -1.00662702658048 s
|
|
11.50173239854318 5.30515604137864 0.23830737840170 s
|
|
2.01877691321893 -0.58773243519032 1.15405183347747 c
|
|
3.98861352140339 -1.04362950985886 1.68651276527574 h
|
|
0.30082347564510D-02 -.37159909592581D-02 -.25335273049279D-02
|
|
-.42599542264009D-03 0.77523130506295D-02 -.54753850875097D-02
|
|
-.66644529782842D-02 -.42380639874381D-02 -.29000493918202D-02
|
|
-.14462500859418D-02 0.11144990266844D-01 0.48786998329409D-02
|
|
0.20917773867629D-02 0.62748705489224D-02 -.50357548279909D-02
|
|
-.39556554258593D-02 0.91379713827445D-02 -.25627776046382D-02
|
|
0.62219476802667D-02 -.13227407363666D-02 0.42859188798894D-02
|
|
-.11267040731677D-02 0.47892276146800D-03 -.33578148092944D-03
|
|
-.35963756997329D-02 0.86887867626999D-02 -.11415200448497D-02
|
|
-.78864128816275D-02 0.13369270096936D-01 -.31382303495033D-03
|
|
-.32436394527537D-02 -.62430869610666D-03 0.56134818964090D-03
|
|
-.87849601500554D-02 -.40300355363035D-02 0.47946577475503D-02
|
|
0.29306878285076D-02 -.40554576239123D-02 -.22277019226730D-02
|
|
0.27819881377358D-02 -.56931699711468D-02 -.10647398324245D-02
|
|
-.99859276892130D-02 -.17715843146231D-01 -.21784677276082D-02
|
|
0.74537488302389D-02 0.89500745699357D-02 -.53050991320738D-02
|
|
0.16080680226625D-01 0.29963059143836D-02 -.32755631971836D-02
|
|
-.60329716655865D-02 0.23144111928014D-02 0.10047644956676D-01
|
|
0.31598063719677D-02 0.17748170063652D-02 0.22894436151233D-02
|
|
-.15374555151378D-02 0.34574178739136D-03 -.11432831340623D-02
|
|
0.26296553896495D-02 0.17362424621155D-02 -.53190698244296D-03
|
|
-.56036665842344D-03 0.83826529611660D-03 0.68599396823387D-03
|
|
-.29817326828176D-03 -.45461349336808D-03 0.19806185944705D-02
|
|
0.74909179059274D-03 0.15832037092025D-02 0.32225570801561D-02
|
|
-.13052532284593D-02 0.14977502575823D-02 0.31216283101335D-02
|
|
0.25292157726830D-03 0.17921312942610D-02 -.13163162682765D-02
|
|
0.23028977890719D-02 0.72662399905263D-03 -.90693646364238D-03
|
|
0.10342179974342D-02 -.56726184329111D-03 -.14513051901243D-02
|
|
0.49396422537763D-02 0.45087731933908D-02 0.76133665435951D-03
|
|
-.73717012114460D-02 0.31928630757095D-02 0.54592679590381D-02
|
|
-.26414663216083D-02 0.42378906682991D-02 -.76102207317343D-02
|
|
-.67321530926341D-02 -.90371854994948D-02 0.40323464573249D-02
|
|
-.56569419396093D-02 0.36707966120268D-02 0.63768035513504D-02
|
|
-.10920411164442D-01 -.63052595978555D-03 0.30588492287074D-02
|
|
0.93830847223826D-02 -.74242721470073D-02 0.36954147776312D-02
|
|
-.29264764105502D-03 -.17613075172391D-03 -.82934361033091D-03
|
|
-.10197544648663D-01 -.22699593575887D-02 0.20009272389521D-02
|
|
-.15368502328879D-01 -.53567118232397D-02 0.10648849519238D-02
|
|
-.16660013844195D-02 0.62310321547778D-04 -.33691521246347D-02
|
|
-.85518500114378D-03 -.30220054522605D-02 -.10381789290712D-01
|
|
0.41743330559660D-02 0.44286363496601D-02 0.51312480782614D-03
|
|
0.49638376542744D-02 0.32636844645128D-02 -.15142660074632D-02
|
|
0.63351244222705D-02 0.85238862108684D-02 -.17215546555008D-01
|
|
-.78788138326087D-03 -.29925542370256D-03 0.12882023167831D-01
|
|
0.10920586779273D-01 0.24469895632373D-02 0.17960704117858D-01
|
|
-.36892349932565D-02 -.91870520405270D-02 -.40012432115400D-02
|
|
0.12819825390359D-02 -.33304960162487D-02 0.28706388595837D-02
|
|
-.14937131404421D-02 0.95251138514322D-03 -.75109704234934D-03
|
|
0.24292667122531D-03 -.19168873395626D-03 0.32425281720268D-02
|
|
0.77205550777851D-03 -.15734639276391D-02 -.80514148787498D-03
|
|
0.37402070532884D-03 -.34641317995564D-02 0.68013999346678D-03
|
|
-.61499626021339D-03 -.96448950885730D-03 -.25911842693725D-03
|
|
-.91511658962388D-03 -.35350612747797D-02 -.85940292176970D-03
|
|
-.13399240079266D-02 0.53413490937115D-03 0.16560632152714D-02
|
|
0.73035585799246D-03 0.73353040605671D-03 0.25567689278463D-02
|
|
0.75309841479414D-03 0.15865748188823D-02 0.79650593825580D-03
|
|
0.25998043740422D-03 -.34059725875831D-02 0.56774412950734D-02
|
|
-.36488598505234D-02 -.64680712541420D-02 -.56847986718866D-02
|
|
-.81121081581553D-02 0.39212388588339D-02 0.21426452313278D-02
|
|
0.35245214857096D-02 -.55129000364825D-03 -.10859484841065D-01
|
|
-.38915451824625D-02 -.77525997598064D-02 -.38579778819774D-02
|
|
-.56024134805248D-02 -.33747055363357D-02 -.94642807899249D-02
|
|
0.78866917657450D-02 -.10355439174808D-02 0.29463478790015D-02
|
|
-.11683441299027D-02 0.53079073234180D-03 -.68444468264229D-03
|
|
-.27978062905160D-02 -.15022387730766D-02 -.89607150200437D-02
|
|
-.43286830780178D-02 -.13554120505010D-04 -.15763116788555D-01
|
|
-.22110550952712D-02 0.26981346650201D-02 -.67571587790638D-03
|
|
-.17481530476149D-02 0.10474206330018D-01 -.44038264536637D-03
|
|
-.23025101400307D-03 -.21271598105585D-02 0.58035032164665D-02
|
|
0.13384300576042D-04 -.62674760885180D-04 0.58943254540331D-02
|
|
-.33729280331673D-02 0.13817352753901D-01 0.12273912452788D-01
|
|
0.27429925965964D-02 -.11440648226887D-01 -.36392827925976D-02
|
|
0.75914349677364D-02 -.15325017518133D-01 0.37571159383399D-02
|
|
0.41655821161647D-02 0.80035248907626D-02 -.79654322471317D-02
|
|
0.42610315894614D-02 -.14908533292722D-02 -.10560756226641D-02
|
|
-.16338772881502D-02 0.24722132592505D-03 -.83717367266392D-03
|
|
0.16748121422997D-02 -.28126810710351D-02 -.62707917545995D-03
|
|
0.13444632822511D-02 0.16783436129636D-02 -.39804078729616D-04
|
|
0.33536050979069D-02 0.69415769911344D-03 -.19317761394878D-02
|
|
0.21848875371405D-03 0.39617838693442D-03 -.10857435953956D-02
|
|
0.15807635348557D-02 0.23800070320500D-02 -.26259524855673D-02
|
|
-.70512363746255D-03 -.17434240230546D-02 -.13624796500377D-02
|
|
0.72106765058947D-03 -.23306114744095D-02 0.36795342859434D-03
|
|
-.55243889832173D-03 -.12462919735867D-02 0.10832834582802D-02
|
|
0.23988202207092D-02 -.20994456076223D-02 0.41340665107922D-02
|
|
0.44353800432560D-02 -.15539848931317D-03 0.57825354572946D-02
|
|
-.40252558231856D-02 0.26666183726088D-04 0.69362976843489D-03
|
|
-.27029587680457D-03 -.44354817496857D-03 0.16610386959884D-02
|
|
-.75249891319885D-02 0.38307409447402D-02 -.25342310159455D-02
|
|
-.47927656522251D-02 0.25016360524314D-02 -.33757169395433D-02
|
|
-.85039125431629D-02 -.49165449327359D-02 0.30290130774549D-02
|
|
-.77310310152113D-02 0.24888142583525D-02 -.24126651173052D-03
|
|
-.72803194246448D-02 0.71287062919544D-02 -.81534237261560D-02
|
|
-.27033440471621D-02 -.98539524039942D-02 0.13163778482126D-01
|
|
0.78738444509621D-04 0.10085987192505D-01 -.39424934612854D-02
|
|
0.11191070848389D-01 0.53286040804046D-02 -.50288066112747D-02
|
|
0.85801941570486D-02 -.64805018095715D-03 -.35193788415163D-02
|
|
0.51708995909520D-02 0.20619199348336D-03 0.18722465274918D-02
|
|
0.77555005644969D-02 -.24591965827211D-03 0.11144322730062D-01
|
|
0.48421223421734D-02 -.21781687546947D-02 0.14919013980887D-03
|
|
0.50914478383270D-02 -.46949544157802D-02 0.25883553605316D-02
|
|
-.20754575075388D-02 -.99181432611944D-03 -.33212768748756D-02
|
|
0.10346759978950D-02 -.10712695319000D-02 -.69901845457270D-03
|
|
-.79729357534381D-02 0.39227592661847D-03 -.30871042531750D-02
|
|
-.58412721486862D-02 0.17406924919251D-02 -.19268579022583D-02
|
|
-.23684383499133D-03 -.88633935679689D-03 -.10104538351697D-01
|
|
-.61048994286854D-02 -.10632237916271D-02 -.51182878378728D-02
|
|
-.12264083660575D-01 0.41167129253303D-02 -.54002643609596D-03
|
|
0.10654811008661D-01 -.77509958281970D-02 -.10305282523826D-01
|
|
-.88109372783552D-02 -.10322467412864D-02 0.58352010655330D-02
|
|
0.86080130936454D-03 0.23508909535742D-02 0.13230411507676D-01
|
|
0.55028286183674D-02 0.16870206580975D-02 0.80360948763304D-03
|
|
0.73496115808776D-02 -.91202075126150D-04 0.47343746951551D-03
|
|
-.17497437897065D-02 0.34211001129248D-02 -.15714337003536D-02
|
|
0.12095856659667D-02 0.15118882941309D-02 -.10706253437516D-04
|
|
-.65851228284682D-02 0.26152184089773D-02 -.46994962386982D-02
|
|
-.56116732656423D-02 0.64925881251707D-03 -.27446047609438D-02
|
|
-.22067085857559D-02 0.10135907973834D-01 0.37715743584022D-03
|
|
-.53564076428563D-02 0.49006660656232D-02 -.41259542767392D-02
|
|
-.10992082080681D-01 -.20764371151256D-02 -.63461961545944D-02
|
|
0.92934753298215D-02 0.13180966581799D-01 0.40561789269616D-02
|
|
-.38193894143360D-02 -.63847510288413D-02 -.71648304591171D-02
|
|
0.72654993037171D-03 -.12400540424716D-01 0.26537964115990D-02
|
|
0.19076607549515D-02 -.80101860046350D-02 0.43896858420494D-02
|
|
0.42114538979334D-02 0.34624078283544D-02 0.72131260880132D-02
|
|
0.57700331263593D-02 -.51734546659381D-02 -.34152968315151D-02
|
|
0.45648136854921D-02 0.80194205313771D-03 -.64924405435342D-03
|
|
0.20712164765646D-02 -.38685676200744D-02 0.82580316354177D-03
|
|
0.60299409229172D-02 0.55779790835010D-02 0.20459224336499D-02
|
|
-.42379464945120D-02 -.24137374181382D-02 0.35552909140127D-02
|
|
0.61184762615862D-03 -.40087759467554D-02 0.74357057204067D-02
|
|
0.69744216596153D-04 0.64520631326990D-02 0.21694797276946D-03
|
|
0.16779970469636D-02 0.89598391363642D-03 0.38031991412158D-02
|
|
0.17688247895097D-03 -.21184801562876D-02 -.57964839407200D-02
|
|
0.47426944863711D-02 -.28963698627583D-02 0.52035514315535D-03
|
|
0.13355837131932D-01 0.11155699732443D-02 0.55685393043639D-04
|
|
0.78781224203686D-02 -.96567450572949D-02 0.45749108787548D-02
|
|
0.32969270104900D-02 -.17785386803934D-02 0.35085096659087D-02
|
|
0.30959137984248D-02 -.10422206625336D-02 -.13196730797014D-02
|
|
0.25223867495255D-02 0.70449914069333D-03 0.40191820007161D-02
|
|
0.30661428399237D-02 -.32617726060044D-02 0.14009454986961D-02
|
|
0.56384930425916D-02 -.64262264892419D-03 0.28187136649558D-03
|
|
0.35837570310922D-02 -.27021513687949D-03 0.44204770746170D-02
|
|
0.39181953423932D-02 -.37538243318924D-02 0.22439859769248D-02
|
|
-.36872228045440D-02 0.81732717232762D-03 -.14969275263105D-02
|
|
-.14918551238314D-02 0.92941836020780D-03 -.14864071607920D-02
|
|
cycle = 7 UFF energy = 0.4691336402 |dE/dxyz| = 0.094149
|
|
-5.99050415580512 -5.18851087877021 -4.96445423631732 c
|
|
-5.31582769915691 -7.09691165789055 -4.45090046655408 h
|
|
-3.89187526391662 -3.83738873736002 -6.33842552340257 c
|
|
-3.81146417811454 -1.19570237107723 -6.54220658895210 n
|
|
-1.52420736575527 -0.62842937167589 -7.87369202406667 c
|
|
-0.39603295125866 -2.80703598519345 -8.60108608124360 c
|
|
-1.88804026035387 -4.91578460256816 -7.76560368312927 n
|
|
-1.23395280668179 -7.59237056004922 -7.81953659919572 c
|
|
-0.83809091002598 -8.01915852995204 -9.84269921549292 h
|
|
-2.94439816429157 -8.70233535891203 -7.34926587762305 h
|
|
1.97994293779450 -3.21189783263808 -10.09153637382760 c
|
|
2.83462471840130 -1.39975689511062 -10.60290805486511 h
|
|
1.57576016171186 -4.32506078873378 -11.83446958436615 h
|
|
3.34385691950500 -4.32171616722561 -8.93209458011624 h
|
|
-0.81720949894091 1.80840222659023 -8.12808736222282 c
|
|
1.28229773676668 2.57901875654822 -9.59390040061412 o
|
|
-6.72352507870835 -3.68441528591666 -2.74598350726852 n
|
|
-6.58355234261293 -1.70233272167013 -2.99232327739754 h
|
|
-8.37692502807930 -5.37094597280716 -6.63816134941007 c
|
|
-9.03398216187757 -3.39935306908712 -7.11337572243026 h
|
|
-10.49814616397921 -6.70477018260794 -5.16402597789964 c
|
|
-9.90409641675891 -8.63429634040201 -4.56892696454099 h
|
|
-12.25682746831390 -6.85198320316608 -6.30297096012933 h
|
|
-10.97270738952478 -5.62931631229778 -3.40661704608357 h
|
|
-7.90084387568819 -6.80621230435121 -9.11218511238392 c
|
|
-7.29318937834295 -8.78092271879355 -8.74349375327582 h
|
|
-6.41303178266541 -5.85351219244436 -10.26520585110478 h
|
|
-9.64283543434066 -6.86370116261633 -10.29464022678162 h
|
|
-1.74050809600503 6.32552735696245 -6.90579832069100 c
|
|
0.19427066769059 6.63463062366685 -7.63712150504987 h
|
|
-1.77651352783533 7.07584702810505 -4.15314966047480 c
|
|
-3.60045295294049 6.15014318291021 -2.46900577279714 n
|
|
-2.97767704770521 7.19108919922312 -0.05237470818728 c
|
|
-1.00120383698414 8.79730599171740 -0.30390690922660 c
|
|
-0.27412580218062 8.93059646850775 -2.91823468503591 n
|
|
2.01943484244718 10.04446489673271 -3.96401178764317 c
|
|
1.86281051873610 12.09331320291873 -3.50444742987948 h
|
|
1.91778003887036 9.94311433829235 -6.05185908019655 h
|
|
0.25373166775224 10.45037188749020 1.62587268236702 c
|
|
-0.62965140435544 10.20444279247867 3.47844653257861 h
|
|
0.15914880382983 12.47789166332567 1.05099566853514 h
|
|
2.28834027818478 9.92394614185702 1.74990915067837 h
|
|
-4.30834175517530 6.44119861152415 1.99015412542521 c
|
|
-3.86046400760116 7.38263389662286 4.45410524064757 o
|
|
-2.56821390435650 3.67525647251490 -7.13497644594582 n
|
|
-3.78244609582351 3.04339183092795 -5.66949590880968 h
|
|
-3.66886659495275 7.89823114385012 -8.43229762008144 c
|
|
-5.61888828358120 7.53300035928346 -7.65219327101443 h
|
|
-3.63045135936133 7.05209123685152 -11.21345790545064 c
|
|
-4.99904913749327 8.14412234262891 -12.37285496798774 h
|
|
-4.15182714439763 5.00989727051673 -11.37630252450450 h
|
|
-1.70563422461910 7.26357489048856 -12.04034207686837 h
|
|
-3.13951884038979 10.74652556075029 -8.30669209303445 c
|
|
-1.24181006416146 11.20428985181148 -9.07748082458496 h
|
|
-3.23928901064108 11.44748716512263 -6.31910972877731 h
|
|
-4.57328833317873 11.82893685960670 -9.40539760801247 h
|
|
-7.81517665712774 3.63744732199024 3.58932589236983 c
|
|
-7.12514507059180 4.29138209465125 5.44997529430758 h
|
|
-7.35338268617885 0.82547891838301 3.42031280714098 c
|
|
-7.17083065292806 -0.42901293464711 1.09668779475364 n
|
|
-6.66838338076594 -3.02047538181530 1.68734678385145 c
|
|
-6.71503702359355 -3.34210542972874 4.22570262920199 c
|
|
-7.30118232785300 -0.97239991557559 5.42007101003424 n
|
|
-7.19364327420245 -0.34840576331526 8.10356516644029 c
|
|
-8.63192973000714 -1.59430981696564 9.00628625638885 h
|
|
-7.91124440290719 1.59747985630086 8.36857273138627 h
|
|
-6.42736971740745 -5.70914366803074 5.75796295111194 c
|
|
-6.18524060501645 -7.34905799780570 4.52151380771923 h
|
|
-8.09544285129117 -6.00288330168828 7.01536006869200 h
|
|
-4.73082058632779 -5.51059652901225 6.98770278527957 h
|
|
-6.25523146560688 -4.65701074567885 -0.22149468914079 c
|
|
-5.67827805773452 -7.24132490120139 0.14905373660284 o
|
|
-6.54118717928543 4.92301767616235 1.47019012830785 n
|
|
-6.47420521028568 3.83116250591719 -0.21010452948291 h
|
|
-10.65125527825422 4.25659039455713 3.27858235021799 c
|
|
-11.27325593419650 3.63453485633676 1.33644472236512 h
|
|
-11.03335561431054 7.13236120238864 3.47589071921875 c
|
|
-13.04573364693715 7.66635190916720 3.20264928858148 h
|
|
-9.90708099302519 8.13765894231683 1.99426115973705 h
|
|
-10.38155012692513 7.85204383817324 5.34290542783974 h
|
|
-12.33026482259511 2.94700721507738 5.24471216462203 c
|
|
-11.82251381555742 3.53291343897530 7.19399368447102 h
|
|
-12.16119105246367 0.84927258820522 5.10818046004962 h
|
|
-14.35934306511759 3.41529049012113 4.92663598167780 h
|
|
-4.56238495429875 -0.66295847080011 9.24158809686423 c
|
|
-2.46356197236584 0.50754401966799 8.23049479727237 c
|
|
-4.31550007430079 -2.15494603239122 11.32617878945345 c
|
|
-0.12474216128863 0.04997885952465 9.24458458317990 c
|
|
-2.69969248734074 1.70174446298976 6.57087704914367 h
|
|
-1.99742114824200 -2.55301876920282 12.34290784902345 c
|
|
-5.96770648092401 -3.09568888397104 12.16777997097133 h
|
|
2.13577732681663 0.88564208855103 8.36699158090062 c
|
|
0.06903640353721 -1.46770072088238 11.26630175227299 c
|
|
-1.80287399545788 -3.79436512661139 13.99681193897064 h
|
|
4.15070156803829 -0.02675918491443 9.65550640858134 c
|
|
2.42133409498130 2.09176460888409 6.72073147778570 h
|
|
6.96216452352364 0.24644729959433 8.94249263348732 c
|
|
7.47839861661973 2.28424838497574 8.74676465646995 h
|
|
8.14775424682553 -0.41558440001196 10.59695219959577 h
|
|
0.97234300351464 -8.26265090085767 -6.08046739232905 c
|
|
0.94003677320016 -7.74629681865186 -3.52355418514288 c
|
|
3.00797794092052 -9.45333817774100 -7.11609529640418 c
|
|
3.00242657959928 -8.32733224862970 -2.06836423623825 c
|
|
-0.70719575066717 -6.81112141811514 -2.72070514873437 h
|
|
5.01839884670325 -10.05960705000186 -5.64733780333790 c
|
|
3.06628979138359 -9.89439948310333 -9.14661721947773 h
|
|
3.33895885165860 -7.80724774241964 0.41984224544134 c
|
|
4.99507121746763 -9.46380626238233 -3.14720257518330 c
|
|
6.66632553397157 -10.99298589598793 -6.50026127406031 h
|
|
5.64131889619218 -8.47325515602028 1.31937781734133 c
|
|
1.97707786297438 -6.87235952883459 1.65086485686259 h
|
|
4.44810902806762 8.85580949191149 -2.96331834295143 c
|
|
4.79073348970725 6.27545664152763 -2.87492819725398 c
|
|
6.32561438771657 10.42573779814677 -2.15906161637430 c
|
|
6.97328618283631 5.30200127711720 -1.88718435709546 c
|
|
3.27398614617693 5.05195351845526 -3.53098322099663 h
|
|
8.49781308833432 9.43902925171956 -1.22078636866779 c
|
|
6.08815937355243 12.49117605512599 -2.21561531498479 h
|
|
7.54153451983053 2.82613309000878 -1.54489391368723 c
|
|
8.78291242011154 6.88687581470572 -1.08637093210768 c
|
|
9.99422281832162 10.71077362995204 -0.54402124611164 h
|
|
9.81778836028152 2.42983600449070 -0.44025242351807 c
|
|
6.31530048320687 1.23524456245550 -2.01610532946909 h
|
|
10.98034000951257 -0.12085065434817 0.35451222189909 c
|
|
6.75587308648509 -7.83546492672596 3.93779458520491 c
|
|
7.70445464972664 -1.26821201050107 6.58561832765838 c
|
|
7.05104877056577 -3.74890542248076 6.35427680670520 c
|
|
9.01555029420724 -0.13730770117019 4.68087763378544 c
|
|
7.60365151390898 -5.07093517279325 4.21225265047187 c
|
|
5.98488473917408 -4.65338192683623 7.86531769325255 h
|
|
9.59474408461667 -1.42697024443966 2.53315286943643 c
|
|
9.53457598297974 1.85094049058573 4.83201512292055 h
|
|
8.92580930547637 -3.90447197701007 2.33771284313925 c
|
|
9.37677511216036 -4.94480489816219 0.62039597196906 h
|
|
11.16377712213857 -1.39137531408068 -1.32249612932378 h
|
|
13.00933297873218 0.22114345874566 0.94095029969672 h
|
|
8.43830508374941 -9.11038277052545 4.28624889941017 h
|
|
5.39393501387676 -8.37086053590823 5.45812197129087 h
|
|
1.58622977329746 -1.25769005728172 -2.10062798817011 cl
|
|
1.44710318587439 2.66456243346802 1.72756508895851 cl
|
|
-0.08690693584707 -2.43469121693159 2.99268639113606 cl
|
|
3.27700032969904 -2.02798763108532 12.29957905616425 s
|
|
7.61762716220406 -10.00871547541216 -1.02595994947774 s
|
|
11.51747972758880 5.33047790354821 0.24364506826649 s
|
|
2.02621992394743 -0.58953831578305 1.15700329880781 c
|
|
3.99819353100291 -1.04772732254251 1.69249791170447 h
|
|
0.11373311674617D-02 -.38239328491242D-02 0.11139485695864D-02
|
|
0.29987038126494D-02 0.18769957286256D-02 -.63110173613434D-02
|
|
-.41054063938595D-02 -.12166053292239D-02 -.42195038102959D-02
|
|
-.47760655322924D-02 0.69264616886971D-02 0.34502829778002D-02
|
|
0.48252896385868D-02 0.31630854917166D-02 -.65059706868554D-02
|
|
-.63977516447839D-02 0.68687016379901D-02 -.12786151180162D-02
|
|
0.86965872251292D-02 -.15563128483125D-03 0.39438923363636D-02
|
|
0.16114988099484D-02 -.30522991160586D-02 0.53217312488685D-03
|
|
-.43334892713697D-02 0.87422468758295D-02 -.35473321544854D-02
|
|
-.81834403069257D-02 0.10205157046461D-01 -.58604681404208D-03
|
|
-.17696397916894D-02 0.15146354545676D-02 -.61474971744343D-03
|
|
-.67190194959787D-02 -.20652505877826D-02 0.37577717188495D-02
|
|
0.16090189830657D-02 -.43128159087221D-02 -.25502897610189D-02
|
|
0.16832305042556D-02 -.52775053957475D-02 0.13867654887666D-03
|
|
-.50564241368424D-02 -.67795340176979D-02 -.17485842779334D-02
|
|
0.14566435450467D-01 0.42146562608699D-02 -.11048901175401D-01
|
|
0.63265538665103D-02 0.53921505234469D-02 0.11221148299256D-02
|
|
-.45272827364382D-02 0.13146280494354D-01 -.86023462444406D-03
|
|
0.46697442612060D-02 0.22560639499095D-02 0.21124976501937D-02
|
|
-.25327825906390D-02 0.29593318385617D-02 -.12124618907533D-02
|
|
0.28130362656696D-02 0.18441767923747D-02 0.53305908773033D-04
|
|
0.36051080571740D-03 -.44926459912892D-03 0.11973660498939D-02
|
|
-.12846568967993D-02 -.15294480627826D-03 0.12482856171052D-02
|
|
0.11873382192018D-02 0.24655191561125D-02 0.39967353221753D-02
|
|
-.11148973666167D-02 0.14709434020090D-02 0.29436187808102D-02
|
|
0.63963092494051D-03 0.34569172209692D-03 -.59615831491412D-03
|
|
0.22984819745206D-02 0.12458710388492D-02 -.97551173622397D-03
|
|
-.54151108974380D-03 -.17294591509765D-03 -.21438741528548D-02
|
|
0.48424766999264D-02 0.12446879479286D-02 -.14311068246544D-02
|
|
-.89621768789286D-03 0.61575646471774D-02 0.48527039817835D-02
|
|
-.30772150791934D-02 0.48115067302642D-02 -.36045481798735D-02
|
|
-.62438937091415D-02 -.57116267863132D-02 -.67156177830479D-03
|
|
-.25456327877771D-02 0.62809142471133D-02 0.68168488137029D-02
|
|
-.95892913720286D-02 -.16260438219359D-02 -.15398058446000D-03
|
|
0.98596751597920D-02 -.64974676265315D-02 0.64673015144328D-02
|
|
0.43685798138603D-02 0.62498510123577D-03 -.91103294711856D-03
|
|
-.11802944163922D-01 -.50122473027860D-03 0.21672255997766D-02
|
|
-.13097689868771D-01 -.37909223375673D-02 -.70071232471132D-03
|
|
-.25439704383966D-02 0.30548155044341D-03 -.54847458519573D-03
|
|
-.12179931928196D-02 -.27097175064963D-02 -.74356774973636D-02
|
|
0.34156160851230D-02 0.49645030452125D-02 -.57820132261938D-03
|
|
0.43202055404965D-02 0.18923296154818D-02 -.25586418677733D-02
|
|
0.16822626074860D-02 0.35267970015146D-02 -.69427396147579D-02
|
|
0.55164672376828D-02 0.64739118815506D-02 0.16916473047301D-01
|
|
0.29816085983397D-02 -.29146079969893D-02 0.96246847064282D-02
|
|
-.12671168244447D-01 -.48507720089177D-02 0.73254353161187D-02
|
|
0.21236361804268D-02 -.32599451916209D-02 0.44403496460359D-02
|
|
-.40717569302187D-02 -.19484479809638D-03 0.12576836810128D-03
|
|
0.46391809344307D-03 -.87494379899808D-03 0.32960199820038D-02
|
|
-.29778435041683D-03 -.10215534866544D-02 -.12309400618150D-02
|
|
0.28824827026710D-03 -.45827664512854D-02 0.14132011668440D-02
|
|
0.10151548658209D-02 -.91364454094671D-03 -.38625449588802D-03
|
|
-.91328571498564D-03 -.35357756106045D-02 -.71847851538101D-03
|
|
0.86418709381284D-04 0.45475287211005D-03 0.93081120721385D-03
|
|
0.35564108897520D-03 0.51838865935627D-03 0.28616909735845D-02
|
|
-.73496682121289D-03 0.20494045532748D-02 -.25202262048295D-04
|
|
0.13109901883691D-02 0.60075420914260D-03 0.42104591503761D-02
|
|
-.22075839746693D-02 -.69922773664760D-02 0.99731470461199D-03
|
|
-.69372189348354D-02 -.11342807736940D-03 0.83740875571023D-03
|
|
-.67768482335255D-04 0.23911141703622D-02 -.76614528058157D-02
|
|
-.30139904390964D-02 -.88472675843511D-02 -.48441046142199D-03
|
|
-.52922319621947D-02 -.13977571406717D-03 -.82876672080330D-02
|
|
0.89295127897887D-02 -.37844001422338D-02 0.30363455106029D-02
|
|
0.90088395787899D-03 0.45896179010544D-03 0.36177104922128D-02
|
|
-.51922368573100D-02 -.24376307314565D-02 -.90914011936817D-02
|
|
-.48265185781531D-02 0.11974092380534D-02 -.12558156482854D-01
|
|
-.18999784599324D-02 -.30527325040604D-04 -.17671964260503D-02
|
|
-.12386753958756D-02 0.76050398932080D-02 -.11673742709783D-02
|
|
-.14893074184341D-02 -.14900797936879D-02 0.57133199869528D-02
|
|
0.31495821539115D-03 0.15171030235851D-02 0.48140239714706D-02
|
|
0.21007819864075D-03 0.58072815771917D-02 0.49280177775943D-02
|
|
0.32879449275058D-02 -.17287685091751D-01 0.41712822575124D-02
|
|
0.38008064826505D-02 -.50849579225042D-02 -.40704430613780D-02
|
|
-.19881158368908D-02 -.44707132418579D-02 -.14361818761829D-01
|
|
0.52656340345232D-02 -.31181452796915D-02 -.61384136567518D-03
|
|
-.20404116786924D-02 -.15334470052479D-03 -.35686690518217D-02
|
|
0.22932550289404D-02 -.26664385689827D-02 -.77151482467326D-03
|
|
0.26752839985222D-03 0.17434783140252D-02 -.55071917271715D-03
|
|
0.44024525247611D-02 0.50818315398326D-03 -.27687521760773D-02
|
|
0.11101098750130D-02 0.59206138879021D-03 0.28467452883617D-03
|
|
0.15595060245970D-02 0.21278387204089D-02 -.24878437513005D-02
|
|
-.70908126716604D-04 -.96510559830641D-03 -.98736468025801D-04
|
|
0.69921003022452D-03 -.25405382540208D-02 -.13395046696231D-03
|
|
-.20517932275197D-02 -.74571310858922D-03 0.29341889881309D-03
|
|
0.53361786694421D-02 -.14806147891341D-02 0.39171557872365D-02
|
|
0.45368530631491D-02 0.38887004934001D-03 0.48110929548746D-02
|
|
-.41456927608093D-02 0.11756468689522D-02 -.85981797357296D-03
|
|
-.12894516781653D-02 0.76433467688280D-04 0.41752957084558D-03
|
|
-.63444463186295D-02 0.10586094545183D-02 0.13029978369744D-02
|
|
-.34327344342969D-02 0.39334720778389D-02 -.50455997147525D-02
|
|
-.65011880084031D-02 -.40157278016001D-02 0.23854848816695D-02
|
|
-.99820383095677D-02 0.27885604963580D-02 -.92579449975242D-03
|
|
-.41488385464124D-02 0.61821754672298D-02 -.66355631443025D-02
|
|
-.29323296030684D-02 -.51166522103934D-02 0.67536210503694D-02
|
|
-.41686523971141D-02 0.72639785481941D-02 -.20165118271941D-02
|
|
0.90818074009764D-02 0.34029823954595D-02 -.19513810175835D-02
|
|
0.58065841460274D-02 -.90158407600935D-03 -.56724953139141D-02
|
|
0.69928519710894D-02 0.22411598520874D-02 0.18323634691981D-02
|
|
0.77081360725412D-02 -.26311666966800D-03 0.10356546437418D-01
|
|
0.60559073005887D-02 -.18785062966229D-02 0.28768051434128D-02
|
|
0.44154939750244D-02 -.42211019022830D-02 0.32315087604300D-02
|
|
-.35540359757404D-02 -.54324625878985D-04 -.24705279237112D-02
|
|
-.40310164814248D-03 -.36754722806080D-03 -.94636225714725D-03
|
|
-.36840724322476D-02 -.17423563999226D-02 -.45973331279975D-02
|
|
-.67423281488600D-02 0.26217747527186D-02 0.34705643680651D-03
|
|
0.84415727664666D-05 -.64504168086523D-03 -.78397847856267D-02
|
|
-.78375525342944D-02 -.70939759747189D-03 -.66154350894375D-02
|
|
-.92438063461810D-02 0.32299309796491D-02 0.12768467179893D-02
|
|
0.45913475202841D-02 -.40528910983260D-02 -.66048019641420D-02
|
|
-.83323906701530D-02 -.18337921100943D-02 0.49997209371994D-03
|
|
0.20915187912703D-02 0.38105850896845D-03 0.97214184535566D-02
|
|
0.73960952437321D-02 -.93013323527472D-03 0.12400374853286D-02
|
|
0.66218398702434D-02 -.80927079724431D-03 0.30167038282778D-03
|
|
-.28659957670927D-02 0.22725485055359D-02 -.23028025421053D-02
|
|
-.49462146594706D-03 0.14955332705443D-02 -.46806650488355D-03
|
|
-.25919697757855D-02 0.49119046072242D-02 -.30094723271041D-02
|
|
-.61688622113898D-02 -.17276900772987D-02 -.29710412025165D-02
|
|
-.16795503563232D-02 0.79960036853372D-02 0.54382928306714D-03
|
|
-.72406275863197D-02 0.59922378332873D-02 -.52568935362018D-02
|
|
-.78680248569106D-02 -.30904668120114D-02 -.49191611814818D-02
|
|
0.38667081945142D-02 0.79349496027578D-02 0.17060852657186D-02
|
|
-.47629512189626D-02 -.94916728832085D-03 -.69950507850130D-02
|
|
0.20064644073205D-02 -.87175005647269D-02 0.26274547318118D-02
|
|
-.15356914271872D-02 -.70699555811767D-02 0.44396791177318D-02
|
|
0.21593150459236D-02 0.54036086745612D-02 0.51425025245996D-02
|
|
0.55745069360672D-02 -.43034286108438D-02 -.42942701296563D-02
|
|
0.58988332836478D-02 0.56330420985804D-03 -.55391074133921D-03
|
|
0.27205759621646D-02 -.46139178832599D-02 0.14082828827902D-02
|
|
0.50579967128519D-02 0.59290122429890D-02 0.26830988383208D-02
|
|
-.15645621312443D-02 -.32791091864185D-03 0.74335014435203D-03
|
|
0.27003042399361D-03 -.49206408934025D-02 0.71239355682077D-02
|
|
-.41027304275508D-03 0.19662910050810D-02 -.23282442756000D-03
|
|
0.25941620962673D-02 0.79110430717864D-03 0.47123924194076D-02
|
|
-.58238946133020D-03 -.28536666667698D-03 -.17948435044357D-02
|
|
0.57472620541052D-02 -.48155399807278D-02 -.59913294490782D-03
|
|
0.12506350611138D-01 0.57481168108208D-03 0.26936886106879D-03
|
|
0.77417906509384D-02 -.89962361345258D-02 0.46145173501212D-02
|
|
0.26751580030553D-02 -.23220120735084D-02 0.61646541390880D-02
|
|
0.23414399673931D-02 -.55260760089084D-03 -.10058070714311D-02
|
|
0.18082797588467D-02 0.45129638344362D-03 0.30793729752414D-02
|
|
0.23829906091742D-02 -.25931623678836D-02 0.12649730306559D-02
|
|
0.42278544483939D-02 -.28320609368755D-02 0.39521594476945D-02
|
|
0.57645452174029D-02 -.26268837745816D-02 0.12458588382132D-02
|
|
0.61540860588751D-02 0.38271731478342D-03 0.26871586882475D-02
|
|
-.27931942657254D-02 0.56210399774589D-03 -.11701326694214D-02
|
|
-.57328721077905D-03 0.61471901363986D-03 -.11383707477791D-02
|
|
cycle = 8 UFF energy = 0.4537387829 |dE/dxyz| = 0.068355
|
|
-6.00069462473647 -5.19063387320878 -4.95650704880751 c
|
|
-5.31792308250914 -7.11740424744774 -4.43482194408593 h
|
|
-3.87807728891545 -3.84433858021113 -6.31980632483422 c
|
|
-3.80643691244634 -1.21057022638853 -6.55822774439423 n
|
|
-1.51959013326852 -0.63222903719964 -7.85763185397736 c
|
|
-0.37968878082643 -2.81900687375035 -8.59197408387256 c
|
|
-1.90716290083519 -4.92655603871670 -7.78907042679335 n
|
|
-1.23089634776745 -7.60050334111463 -7.81906552927218 c
|
|
-0.82449447607131 -8.05142297774341 -9.83799559318601 h
|
|
-2.91578566125839 -8.75181485233605 -7.34768317782978 h
|
|
1.98827752468173 -3.20285125779349 -10.09305354119243 c
|
|
2.86599754695344 -1.38931688338394 -10.61969411240161 h
|
|
1.56506032746337 -4.31152831932012 -11.82870593763585 h
|
|
3.33834880348955 -4.30320055883370 -8.92596352063716 h
|
|
-0.80704147105164 1.81115887084763 -8.11068827859692 c
|
|
1.27335669900827 2.56278445243020 -9.58630104998920 o
|
|
-6.77439542279784 -3.69093075595500 -2.75288289189147 n
|
|
-6.56593104718865 -1.71611303336611 -3.02322864081066 h
|
|
-8.38280546274973 -5.37741611595326 -6.64377136777542 c
|
|
-9.03013477184257 -3.39997774039293 -7.11064923221461 h
|
|
-10.50431033926156 -6.71185534622532 -5.16862644125868 c
|
|
-9.90259794863050 -8.63875060696573 -4.57122452707952 h
|
|
-12.25815510696259 -6.85115913461123 -6.31125918589319 h
|
|
-10.97795233594419 -5.63431558670808 -3.41610356724552 h
|
|
-7.90035730242878 -6.81286595376421 -9.11673850737668 c
|
|
-7.29385650253953 -8.78806023311553 -8.73926634837238 h
|
|
-6.41867930414748 -5.85470188684452 -10.26444696137930 h
|
|
-9.64740833301179 -6.86231259108557 -10.29094109348893 h
|
|
-1.74704488905963 6.31652825773094 -6.91742107007157 c
|
|
0.21088688691246 6.62304642279509 -7.65395964324959 h
|
|
-1.75604807323632 7.06218214451711 -4.14929498336177 c
|
|
-3.59229278171206 6.17028923878414 -2.46942962526745 n
|
|
-2.96310157372390 7.17373084128228 -0.05410163912600 c
|
|
-0.97538320566523 8.79055151084812 -0.30086045548150 c
|
|
-0.29924416868633 8.97129169723859 -2.93687793438575 n
|
|
2.02467626786763 10.04718185831343 -3.96450553545300 c
|
|
1.90130470113408 12.10196775400627 -3.51171974096793 h
|
|
1.97417002169394 9.96235168126270 -6.05660732389221 h
|
|
0.25292765293344 10.44651419673223 1.63897158900298 c
|
|
-0.62394849316416 10.21636389173433 3.51319010735887 h
|
|
0.14388346411453 12.46416520669580 1.04897308966478 h
|
|
2.27562675903862 9.91124351999319 1.75747311246500 h
|
|
-4.30124512319985 6.42660700119991 1.99377589872789 c
|
|
-3.86044063224329 7.38824800176478 4.43459251900230 o
|
|
-2.60871641344577 3.68236310138186 -7.18327875367193 n
|
|
-3.76731034844942 3.07367017749802 -5.66486067925862 h
|
|
-3.67024627287720 7.90709790539571 -8.43944273270625 c
|
|
-5.61519948036523 7.53095183681258 -7.65026920856629 h
|
|
-3.63093674053752 7.05938004922313 -11.22136590436860 c
|
|
-5.00310079093904 8.15110852868116 -12.37205271590214 h
|
|
-4.15467840397829 5.02031491924991 -11.38095894015437 h
|
|
-1.70251558863187 7.26746977283216 -12.04079788754210 h
|
|
-3.13587489107795 10.75387139157657 -8.30922359818003 c
|
|
-1.23635931014479 11.20318438853935 -9.08360924838756 h
|
|
-3.24208945008690 11.44670551150943 -6.32474069852579 h
|
|
-4.57656750514598 11.82486713549802 -9.40889784491584 h
|
|
-7.81669397905238 3.65345823375948 3.58355201282745 c
|
|
-7.11711865585649 4.31203950060160 5.46318412780511 h
|
|
-7.32739049397961 0.83293285618522 3.42742963712180 c
|
|
-7.17945417341563 -0.43521897140646 1.11324432686966 n
|
|
-6.64939070458240 -3.01073527046714 1.69091519209933 c
|
|
-6.69065873488466 -3.33940024381004 4.24115388268084 c
|
|
-7.33493586581537 -0.96900921475949 5.42603021781331 n
|
|
-7.19092065206757 -0.34720733331371 8.11111011689978 c
|
|
-8.62095575373693 -1.58871804125131 9.03967856500335 h
|
|
-7.89518822971279 1.59824382499752 8.42644801388059 h
|
|
-6.42067435199749 -5.71850477335830 5.75297588970055 c
|
|
-6.17899081231691 -7.38453900180132 4.52640879662857 h
|
|
-8.09648811008414 -5.99580576923634 6.99572554077035 h
|
|
-4.72641727618318 -5.51155299513858 6.96935158252767 h
|
|
-6.25581401039991 -4.65770772177617 -0.22375283639628 c
|
|
-5.68266884062046 -7.22705094775895 0.15725929057892 o
|
|
-6.57675702037017 4.95744696203269 1.46162713750620 n
|
|
-6.48947891708783 3.81180537444205 -0.18028317987531 h
|
|
-10.66111433633808 4.26055242586345 3.28313739370829 c
|
|
-11.26970137606572 3.63364597548487 1.33851844816438 h
|
|
-11.04239812616231 7.13658349731229 3.48139744653942 c
|
|
-13.05329372626422 7.66156856941197 3.20292671153113 h
|
|
-9.91935882691076 8.13812101807567 1.99934743670164 h
|
|
-10.38274724935254 7.85167218811333 5.34792017683266 h
|
|
-12.33366587696201 2.94601611513081 5.25245360779891 c
|
|
-11.82020448453644 3.53897051730358 7.19983060938620 h
|
|
-12.16377230516923 0.85370064494438 5.10696386197165 h
|
|
-14.35911108674575 3.41954489640333 4.92345008721210 h
|
|
-4.55933465028472 -0.66192191022347 9.23200370088389 c
|
|
-2.46055322283226 0.50164526469947 8.22301795355407 c
|
|
-4.29687407168089 -2.14945925255664 11.31783709162384 c
|
|
-0.11916413076998 0.04187304173801 9.24722809744005 c
|
|
-2.67469354414622 1.69159372013363 6.57206238553499 h
|
|
-1.98427871381666 -2.54886061423539 12.33569610565747 c
|
|
-5.93881402592408 -3.07999690682247 12.15932010669773 h
|
|
2.13971945199585 0.86795533238861 8.37635309793945 c
|
|
0.07884893020790 -1.47636568440404 11.27223954133086 c
|
|
-1.79047462759579 -3.76914483904637 13.96303423994419 h
|
|
4.14477645523197 -0.05429981166088 9.66202279522342 c
|
|
2.38554214323461 2.07441321556922 6.73562470959829 h
|
|
6.93601217662178 0.24891018638327 8.94155552291127 c
|
|
7.45518276600139 2.28478682916389 8.74176503541238 h
|
|
8.12247855892414 -0.41742582144061 10.56419679157712 h
|
|
0.96869266427549 -8.25588131956382 -6.07615857012771 c
|
|
0.94247955505775 -7.73774049296765 -3.52360657737577 c
|
|
3.01147770969232 -9.44712013974418 -7.09672092064955 c
|
|
3.01163743258039 -8.32690457046634 -2.06869245790016 c
|
|
-0.68566657523377 -6.80720010627137 -2.70778904686494 h
|
|
5.01989636565659 -10.05441467861692 -5.63276038086058 c
|
|
3.06859285706867 -9.89258554340478 -9.11320994110577 h
|
|
3.35679792179256 -7.80798283415212 0.41210454768171 c
|
|
5.00851654221578 -9.46579635318213 -3.14477823880286 c
|
|
6.64221182993289 -10.97265398998771 -6.46930245806329 h
|
|
5.66009527517346 -8.46679677372759 1.29958582433743 c
|
|
1.97390086867912 -6.87856031021948 1.60853261854279 h
|
|
4.43911324628197 8.84724872325392 -2.95780192539787 c
|
|
4.78588717164578 6.27129174240747 -2.86741332806570 c
|
|
6.32885410848928 10.40462158397336 -2.15499501129240 c
|
|
6.97903050753414 5.30191637598415 -1.88001626600713 c
|
|
3.29004101027330 5.03828507805569 -3.51613131577189 h
|
|
8.49941312681648 9.42358139082367 -1.21852229437547 c
|
|
6.09716457355639 12.45797444859565 -2.21670128925440 h
|
|
7.55408977917838 2.83457431397209 -1.53385956395883 c
|
|
8.79318327639593 6.88647031125511 -1.07733761404409 c
|
|
9.97366397734191 10.67295120526295 -0.55285273088745 h
|
|
9.82197328202689 2.44917038370552 -0.42113197276322 c
|
|
6.31318409583243 1.27367455480008 -2.02556505352185 h
|
|
10.96509236717073 -0.10328266038280 0.34370168965398 c
|
|
6.73922543075987 -7.83579059268223 3.91870178603918 c
|
|
7.68389196920569 -1.26075730744992 6.58388915828170 c
|
|
7.03963331436169 -3.74627314194934 6.34768365363769 c
|
|
9.00394350147229 -0.13474628199153 4.67611019447968 c
|
|
7.58652284739936 -5.07351311329313 4.20191766823271 c
|
|
5.99643463228567 -4.64811901738823 7.85731357239100 h
|
|
9.58217580995462 -1.41669238247550 2.52028298387411 c
|
|
9.53595862725139 1.83459940820711 4.83214345338415 h
|
|
8.91635476065848 -3.90081598008626 2.33318585225718 c
|
|
9.37795131860366 -4.94054161744977 0.63534402441400 h
|
|
11.14543402788657 -1.37748479308512 -1.32790682395226 h
|
|
12.96911334535925 0.22047762432138 0.94228621487925 h
|
|
8.41549343102045 -9.08127488801638 4.26912887930875 h
|
|
5.37922557954455 -8.36654751846267 5.44203528482463 h
|
|
1.57490496043389 -1.25384942035729 -2.09451931027104 cl
|
|
1.43802122577261 2.66134883176905 1.71205869346338 cl
|
|
-0.09811564872282 -2.42172491682762 2.98717696010888 cl
|
|
3.26728922081883 -2.03571069418537 12.31149793494014 s
|
|
7.62288069597172 -10.01421847312733 -1.04096790094837 s
|
|
11.52041970696605 5.34741594743821 0.24431596261957 s
|
|
2.03550420890301 -0.59158329078209 1.16082439559560 c
|
|
4.00662224496102 -1.05193479076682 1.69913285263166 h
|
|
-.17416069460580D-03 0.35281329361274D-02 0.44493752237033D-02
|
|
0.53018938825769D-02 -.34716028879371D-02 -.45712204859881D-02
|
|
-.29553581667290D-02 0.17170411214677D-02 -.37101730385455D-02
|
|
0.13691758061000D-02 0.33182270910534D-03 -.37806667909745D-02
|
|
-.69942188051833D-02 0.67001737333619D-02 0.77373200053681D-03
|
|
0.28137305561525D-02 -.10336020537589D-02 -.62050531853118D-02
|
|
0.54949706618675D-02 0.86983134215573D-03 0.83227410635253D-02
|
|
0.10524141542352D-02 0.69751011754028D-03 -.25732309917378D-04
|
|
-.38837414411124D-02 0.70124664489424D-02 -.40968498742677D-02
|
|
-.59267883000046D-02 0.62797773542856D-02 -.92352362115208D-03
|
|
-.21866862113340D-02 -.38084173704907D-03 0.58977823863448D-04
|
|
-.33921282900559D-02 0.78593396278763D-03 0.18506745835182D-02
|
|
0.68968061560866D-03 -.30266862665535D-02 -.14896492194013D-02
|
|
-.88960855154382D-03 -.30652780214791D-02 0.73319937339676D-04
|
|
0.95701053696769D-02 -.27149049584785D-02 -.77001918344931D-02
|
|
0.89527877250176D-02 0.54925473150581D-03 -.77866920924875D-02
|
|
0.88709686408912D-03 0.60205016457736D-02 -.31183287142129D-02
|
|
-.29900300238214D-02 0.13029777050326D-01 -.66933779556208D-02
|
|
0.13820712628362D-02 0.21197611677994D-02 0.83614568717830D-03
|
|
-.17764577264890D-02 0.35529359020014D-02 -.30058903339732D-03
|
|
0.16891464952862D-02 0.16937057710571D-02 0.18002920479387D-02
|
|
0.10578134806941D-02 -.37101035007025D-03 0.12875232559222D-02
|
|
-.48081770248150D-03 0.50762715000464D-03 0.12929612514972D-02
|
|
0.20239307579034D-02 0.23656674965769D-02 0.31945567147236D-02
|
|
0.35919108150921D-03 0.12106677052708D-02 0.39832563467769D-03
|
|
0.60067365748088D-03 -.81744836014603D-04 0.13178105206144D-03
|
|
0.11252907691017D-02 0.98001273000081D-03 -.15819018757739D-03
|
|
-.85892847260364D-03 0.47401905537618D-03 -.13918078608792D-02
|
|
-.47338361939832D-03 -.54813541389038D-02 0.68856161549079D-03
|
|
0.53011952409179D-02 0.64551951484831D-02 0.30468022044517D-02
|
|
-.43722968388066D-02 0.29366909499874D-02 -.30513950995472D-03
|
|
-.52528162890261D-03 0.41820547032494D-02 0.15361555996259D-02
|
|
-.93876452046119D-02 -.22591127767935D-02 -.11434403445125D-02
|
|
0.51937672863583D-03 0.55995896699676D-02 0.36940199243317D-02
|
|
0.86135562615040D-02 -.92840351294006D-02 0.32701223648325D-02
|
|
0.93771801827989D-03 -.23738151818526D-03 0.10504969035191D-02
|
|
-.10402444617274D-01 0.45985324433920D-03 0.18471590203589D-02
|
|
-.85944251667731D-02 -.17110813770558D-02 -.99552184420232D-03
|
|
-.10354595512513D-02 0.49181620537925D-03 -.19815122542601D-02
|
|
-.17768771836909D-02 -.18955919444545D-02 -.26787738974736D-02
|
|
0.23055191122354D-02 0.34295983623659D-02 -.79441457269636D-03
|
|
0.11976299832018D-02 0.90259826458252D-03 -.32861006986073D-02
|
|
0.54988333438636D-02 0.67136348206117D-02 0.66095544896925D-02
|
|
0.48750895547373D-02 0.50185252477192D-02 0.95891140825657D-02
|
|
-.53624507395565D-02 0.10185611756406D-02 0.65045689294040D-02
|
|
-.12257334046469D-01 -.84761048477737D-04 0.91705814507090D-02
|
|
-.14347501491313D-03 -.16886717424363D-02 0.22337321933813D-02
|
|
-.36338862995791D-02 -.14492413723605D-02 0.91019625733140D-03
|
|
0.55928863691602D-03 -.24463068004537D-02 0.19612109034980D-02
|
|
-.23927024734940D-03 -.13417649905601D-02 -.23872439763458D-03
|
|
0.64440439099581D-03 -.39590990733532D-02 0.22741605661895D-02
|
|
0.13475885727372D-02 -.10425145597276D-02 0.23519766351293D-03
|
|
-.48630987730730D-03 -.10039177393802D-02 0.92861810495940D-03
|
|
0.43427124091742D-03 -.93492092394881D-04 0.48888990575558D-03
|
|
0.65619115237695D-04 -.28248032598915D-03 0.15112837103530D-02
|
|
-.11989888577000D-02 0.10476788592464D-02 -.88073110377979D-04
|
|
0.34104446928338D-02 0.21324009196254D-02 -.50538892221810D-02
|
|
0.42194831999576D-03 -.53176829234122D-02 0.61896423255583D-02
|
|
-.50734081341666D-02 -.15891661752888D-02 -.14104034553442D-02
|
|
-.23632438569339D-02 -.34349807194464D-02 0.81731147589566D-03
|
|
-.31796335509640D-02 0.14394989638564D-02 -.70642732805736D-02
|
|
-.31786912380079D-02 -.57085287642168D-02 0.23007112468762D-02
|
|
0.97063395303083D-02 0.30079766638113D-03 0.59460681009308D-03
|
|
0.52135658263051D-03 -.12159917021953D-02 0.99726685965365D-05
|
|
-.55110466941596D-02 -.24541766737427D-02 -.73119306437709D-02
|
|
-.39410105143957D-02 0.94523891583492D-03 -.76373312096487D-02
|
|
-.16520995927975D-02 0.11650254800535D-02 -.14588542734795D-03
|
|
-.60725503014032D-03 0.28762960741908D-02 -.21364541252560D-02
|
|
-.11713452758889D-02 -.86156285643788D-03 0.39175528631274D-02
|
|
-.10231002069334D-02 0.25378576218394D-02 0.20335432341239D-02
|
|
0.36351544895764D-02 -.79669406270671D-02 0.59971049952158D-02
|
|
0.15128055168192D-02 -.10645459195429D-01 0.50120405568451D-02
|
|
-.40677684718359D-02 -.42974600703504D-02 -.58645817321592D-02
|
|
-.50373791677892D-02 -.84323661836028D-02 -.11105825699626D-01
|
|
0.17128925533052D-02 -.16030946378499D-02 -.12357264640352D-02
|
|
-.67622808869513D-03 -.36837237579721D-03 -.38090175867348D-02
|
|
0.28979005876271D-02 -.96537136030210D-03 -.13026619157755D-02
|
|
0.10028748151577D-02 0.91725890735689D-03 -.91574662536357D-03
|
|
0.43230620212483D-02 -.51347147887715D-03 -.22156468598832D-02
|
|
0.16897092371306D-02 0.16890577468589D-03 0.41583890972543D-03
|
|
0.53209607770431D-03 -.53510252765771D-03 -.10283868857947D-02
|
|
0.37171513748637D-03 -.28974599314915D-03 0.10954860282757D-03
|
|
0.51830074483097D-03 -.11429245648409D-02 -.48282258573087D-03
|
|
-.16099285439431D-02 -.27389466891284D-03 -.61526697000049D-03
|
|
-.19147223336294D-03 0.83830395052820D-03 0.21708588285617D-02
|
|
-.41364206987772D-03 0.11590974329736D-02 0.17993392614466D-02
|
|
-.93223667034685D-03 0.43420242573437D-03 0.40433709144901D-03
|
|
-.11729307722516D-02 0.23072837972352D-02 -.13590268199843D-02
|
|
-.41652518303479D-02 -.77790735097834D-03 0.42869653761808D-02
|
|
-.19014825354192D-02 0.11593399047970D-02 -.91163584352130D-03
|
|
-.35075401957164D-02 -.18488646232855D-02 0.46515965396001D-03
|
|
-.28643062608702D-02 0.27461623561904D-02 -.55380868792867D-03
|
|
0.40334144853653D-03 0.11589010209435D-02 -.56305747493423D-04
|
|
-.30589975023895D-02 0.13763289730878D-02 -.19435926605496D-02
|
|
-.27623566139763D-02 0.21512395328600D-02 0.36305822028212D-03
|
|
0.44344635030410D-02 0.19608732025470D-02 0.20908316950038D-03
|
|
0.17444589098745D-02 0.50766425747396D-03 0.33693092666383D-04
|
|
0.80230355025166D-02 0.16400400037882D-02 0.10297727905727D-02
|
|
0.44309237090071D-02 0.89802713908334D-03 0.44526909721496D-02
|
|
0.36124437815618D-03 -.16980507163042D-02 0.84197913944015D-04
|
|
-.16984849866992D-03 -.20812845496390D-02 0.81832429040803D-04
|
|
-.65584874316110D-03 -.47686624189356D-03 -.53640512297838D-03
|
|
-.26603176444301D-02 0.17426927145347D-03 0.66421316559261D-03
|
|
0.16876007197796D-03 -.35090991278120D-02 -.45534693197183D-02
|
|
-.22537911207000D-02 0.17325603261411D-03 -.66940097258398D-03
|
|
-.58454255915555D-03 0.23459661337115D-03 -.38216885120838D-02
|
|
-.35811658544146D-02 -.83979141897281D-03 -.81025409405461D-03
|
|
-.50945163171414D-03 -.39907447674751D-03 0.96765311157617D-03
|
|
-.35546196161595D-02 0.90769254622535D-03 -.13998753899566D-02
|
|
-.28012667640490D-02 -.16430774474014D-02 -.13593351956295D-02
|
|
0.12280189486702D-02 -.10770435314243D-02 0.46213462955774D-02
|
|
0.25979328652183D-02 0.12648879755463D-02 -.23226238897614D-02
|
|
0.15017977164446D-02 0.94244943840392D-03 -.15088212262579D-02
|
|
0.31303450583222D-03 0.96416997804361D-03 -.95205745459912D-03
|
|
-.18953752698739D-02 -.65939476854457D-03 -.17525113236566D-02
|
|
0.11949480614676D-02 0.57015343550635D-02 -.14920851219215D-02
|
|
-.16876351921404D-02 0.60966273401247D-03 -.11875252890045D-02
|
|
-.16137096491300D-02 0.39301298475344D-02 0.35422986717269D-03
|
|
-.28164053677421D-02 0.86991414002962D-03 -.29181174343673D-02
|
|
0.36185529511770D-03 -.58633449951793D-03 -.86004890697469D-03
|
|
-.33599063784790D-02 0.70550772598233D-03 -.14113139804454D-02
|
|
-.16829277505470D-02 0.14478942909566D-02 -.31139669987011D-02
|
|
0.11889784991545D-02 -.36870411110203D-02 0.15194129263410D-02
|
|
0.68375421147312D-03 -.13518600440028D-02 0.30060487709786D-03
|
|
0.65068585756156D-03 -.29470746616891D-03 0.15131939250251D-02
|
|
0.36523646985104D-02 -.10244698777714D-02 0.82929523863269D-03
|
|
0.48176720850531D-02 -.29004700252550D-04 0.18466025605166D-02
|
|
0.40405548207993D-02 -.22778022664685D-02 0.10675738844215D-02
|
|
0.30035441728455D-02 -.22555829266963D-03 0.19612634484018D-02
|
|
0.13576962828970D-02 0.18788039146527D-02 -.19397011153208D-02
|
|
0.31332872785310D-02 -.19321120716427D-02 0.23836174057124D-02
|
|
-.74559608834959D-03 -.26776795753406D-02 -.75731832333524D-03
|
|
0.31031189704480D-02 -.15145595926268D-02 0.32122198669535D-02
|
|
-.13144643455784D-02 0.13749608186338D-02 0.24078457811127D-02
|
|
0.56061729554308D-02 -.55548303443737D-02 0.84337615726850D-03
|
|
0.56954433745755D-02 -.95571273771902D-03 -.37440072702494D-03
|
|
0.33292677788917D-02 -.41530211858289D-02 0.35043370341200D-02
|
|
0.33668620369136D-02 -.13034795948344D-02 0.69858716868954D-02
|
|
0.13356598556023D-02 -.37877225984755D-04 -.88737757993847D-03
|
|
0.88709335139155D-03 0.26621646498332D-03 0.20809221952366D-02
|
|
0.15416966158244D-02 -.19230913084290D-02 0.98337082711358D-03
|
|
-.39893438563597D-03 -.86036009458609D-03 0.19709759667223D-02
|
|
0.10684604637352D-02 -.19248261001957D-02 -.12364612233279D-02
|
|
0.16066254574185D-02 0.19065286251335D-02 -.70333387607600D-04
|
|
-.55960460055601D-03 0.23764873662567D-04 -.26101385845826D-03
|
|
-.45319753864475D-03 0.46815283187267D-03 -.99754714622108D-03
|
|
cycle = 9 UFF energy = 0.4429436871 |dE/dxyz| = 0.073765
|
|
-6.00898344842048 -5.19728451915414 -4.96146497814211 c
|
|
-5.33225444090659 -7.12081233628688 -4.41343102018205 h
|
|
-3.86259629053848 -3.84978699998479 -6.29996513298328 c
|
|
-3.80306767045217 -1.22315435772122 -6.56108757384106 n
|
|
-1.50461422056865 -0.64887659744039 -7.84680692359052 c
|
|
-0.37380216886018 -2.82721692108397 -8.57340491647275 c
|
|
-1.93305319852326 -4.93311752552781 -7.82078080813347 n
|
|
-1.23340505871407 -7.60558830467340 -7.82019175229954 c
|
|
-0.80678246071222 -8.08764404611953 -9.82444886488971 h
|
|
-2.88353516881848 -8.79610534319218 -7.34463253279321 h
|
|
1.99808016354565 -3.19741850074082 -10.09371376180620 c
|
|
2.89303735931743 -1.38518180427279 -10.63431274340460 h
|
|
1.55724802311679 -4.29576700705358 -11.82126428336659 h
|
|
3.33666934607868 -4.28433714999755 -8.92294158622801 h
|
|
-0.82166719633895 1.81997146147325 -8.08429793004128 c
|
|
1.24088079675277 2.55190755744235 -9.55960797359568 o
|
|
-6.80174443715057 -3.70939839146152 -2.75181670395552 n
|
|
-6.54928252732204 -1.76134417213711 -3.02381941983421 h
|
|
-8.39056873773794 -5.38703024358209 -6.65021939114631 c
|
|
-9.02301865466286 -3.40947094159159 -7.10789383938922 h
|
|
-10.51247888455332 -6.72016326738693 -5.17504433919831 c
|
|
-9.90429664466230 -8.63989776798912 -4.57581422133382 h
|
|
-12.25707310101213 -6.85172245712577 -6.31888327342681 h
|
|
-10.98574966792686 -5.64332048836184 -3.42990924720046 h
|
|
-7.90082603309878 -6.81955196692106 -9.12083949653144 c
|
|
-7.29582909858233 -8.79168478108353 -8.73709953653657 h
|
|
-6.42504480053807 -5.85800149767148 -10.26338351601944 h
|
|
-9.64748866067363 -6.86253244180492 -10.28488185448553 h
|
|
-1.75382001682012 6.32159843923079 -6.92670584354531 c
|
|
0.20782980259721 6.59970542482636 -7.67155341575077 h
|
|
-1.73541901767706 7.04580808885593 -4.14407393457102 c
|
|
-3.58278709916155 6.17582308186545 -2.47197926334672 n
|
|
-2.93444181771966 7.16509627552520 -0.05521224545775 c
|
|
-0.95774503709837 8.77630052729835 -0.30754935698131 c
|
|
-0.33594466200083 9.01493218068263 -2.95623771685206 n
|
|
2.02248088039334 10.05005344627259 -3.96756337311791 c
|
|
1.94994446542963 12.10536012748988 -3.52053565795135 h
|
|
2.02884875951354 9.97798944556676 -6.05618752657228 h
|
|
0.25544702292020 10.44304397263765 1.65060521118562 c
|
|
-0.61610965520260 10.22828995896323 3.54045818187376 h
|
|
0.12925127792453 12.44714659931965 1.04999500766082 h
|
|
2.26440650667778 9.90170984158071 1.76985261921792 h
|
|
-4.31027082743353 6.40389033800004 1.98223307844246 c
|
|
-3.87498863334840 7.37641545461533 4.39479497081712 o
|
|
-2.61706443646374 3.68613906714348 -7.22267154601191 n
|
|
-3.72493929984690 3.09290036544204 -5.68969556240477 h
|
|
-3.67128714554916 7.91786353538960 -8.44996600156866 c
|
|
-5.60326125404749 7.53305779040322 -7.65132683681210 h
|
|
-3.63254960558357 7.06905927293093 -11.23123390955201 c
|
|
-5.00446802415406 8.15803762535386 -12.37043561861187 h
|
|
-4.15771912632416 5.03656377702080 -11.38913610392023 h
|
|
-1.70442095542429 7.27215435273394 -12.04128584602136 h
|
|
-3.13263538052068 10.76110807011449 -8.31261608776371 c
|
|
-1.23459440992472 11.20258727304232 -9.08826313707357 h
|
|
-3.24386477864577 11.44676412094184 -6.33218575301200 h
|
|
-4.57519565038427 11.81939608112598 -9.41040307136480 h
|
|
-7.82664794895685 3.65979318364447 3.58755023048793 c
|
|
-7.11290837503746 4.33769936295358 5.45545160195705 h
|
|
-7.29939051630781 0.83992379520445 3.43260584091159 c
|
|
-7.17875005545153 -0.43325085953724 1.12508383218414 n
|
|
-6.63047143572812 -3.00451751280494 1.70759573972871 c
|
|
-6.66856742703497 -3.32543474780198 4.24895032540173 c
|
|
-7.37726475493462 -0.96623848892782 5.42554984816478 n
|
|
-7.19272325154427 -0.34377938703504 8.11367009835402 c
|
|
-8.60031218810066 -1.57913344565955 9.07731794238028 h
|
|
-7.87566893906377 1.59559497656411 8.47944874759103 h
|
|
-6.41275618851831 -5.72605074562484 5.75096113276529 c
|
|
-6.17385218930421 -7.41282289093640 4.53470558073576 h
|
|
-8.09375044970026 -5.98959833696013 6.97418835317328 h
|
|
-4.72195613330896 -5.51833107535651 6.95306937476160 h
|
|
-6.26541068073619 -4.64173670821656 -0.23909563986552 c
|
|
-5.69017775356394 -7.18766462614651 0.14741938419946 o
|
|
-6.58562795501953 4.98202926057499 1.47324467562638 n
|
|
-6.48641309295856 3.82542332952541 -0.13068675044946 h
|
|
-10.67280289383696 4.26708289304253 3.28929306211577 c
|
|
-11.26529807334228 3.63409026898090 1.34965334461851 h
|
|
-11.05456923460247 7.14205375957036 3.48758729240977 c
|
|
-13.05937525338296 7.65621518065253 3.20530815863133 h
|
|
-9.93738031656749 8.13936086430911 2.00819526955567 h
|
|
-10.38757670707315 7.85076517537854 5.34935363927257 h
|
|
-12.33724632853608 2.94622986950369 5.25957245470303 c
|
|
-11.81980444293977 3.54317541500992 7.20262177714578 h
|
|
-12.16660560930318 0.85950415886500 5.10747350127953 h
|
|
-14.35432923754364 3.42264676267209 4.92302220213351 h
|
|
-4.55944608741902 -0.66311544758385 9.22119835685084 c
|
|
-2.45942844247941 0.49564358526987 8.21357925417663 c
|
|
-4.28325954360543 -2.14783131485315 11.31266784820492 c
|
|
-0.11293190711169 0.03204130054233 9.25205134723126 c
|
|
-2.64974996210192 1.68798464436439 6.56201070637156 h
|
|
-1.97186777377895 -2.55035408399084 12.33534647521382 c
|
|
-5.91278222017437 -3.06579773142721 12.15269377277331 h
|
|
2.15215456045658 0.85092382437303 8.38348615310358 c
|
|
0.08421507386850 -1.48577110081962 11.27781826757613 c
|
|
-1.77576681630993 -3.75717074083560 13.94725322708620 h
|
|
4.15058629896968 -0.07678488269074 9.66561324517689 c
|
|
2.35294983466150 2.05978675593064 6.74352672080989 h
|
|
6.91599729441407 0.25019668177425 8.94360214132773 c
|
|
7.42206543057962 2.27990189576643 8.73612494876981 h
|
|
8.09572110038486 -0.42021998631403 10.53239640334972 h
|
|
0.96409302818630 -8.24815243161673 -6.07557864109552 c
|
|
0.94292038081198 -7.72718643784797 -3.52497365747625 c
|
|
3.01602118795922 -9.44263204357882 -7.08418376675439 c
|
|
3.02317027515751 -8.32726346528882 -2.07015515197638 c
|
|
-0.67380359988328 -6.79627020286019 -2.68867828330928 h
|
|
5.02776364568699 -10.05278013710565 -5.62344579066097 c
|
|
3.07111440992212 -9.89179831735846 -9.08346861606562 h
|
|
3.37785313314116 -7.80653663380818 0.41207641772317 c
|
|
5.01982405871791 -9.46708962094884 -3.14645316012560 c
|
|
6.63605815319542 -10.96255970581852 -6.44731355210133 h
|
|
5.68043823643871 -8.45894701102901 1.29273202584427 c
|
|
1.96825770583581 -6.87947913262056 1.57204017110951 h
|
|
4.42608430860378 8.84089402002056 -2.94998863595582 c
|
|
4.77795831890093 6.26728197373483 -2.86004670409694 c
|
|
6.33086420485435 10.39018021810528 -2.14990884976852 c
|
|
6.98710282560188 5.30305151566717 -1.87192073205873 c
|
|
3.29636133337383 5.01596243045642 -3.50400123913343 h
|
|
8.50592612836581 9.41435872205714 -1.21379926973721 c
|
|
6.10626430391858 12.42807665371793 -2.21825552060664 h
|
|
7.57040115312828 2.83523252751089 -1.51917321564777 c
|
|
8.80033677563328 6.88893063405635 -1.06897050352586 c
|
|
9.96922777919964 10.64849312368663 -0.55481084862241 h
|
|
9.83065468217460 2.45590926834343 -0.40076398783484 c
|
|
6.30826901535126 1.30553954029016 -2.03521531344561 h
|
|
10.95638683405270 -0.08827799081897 0.33477001360313 c
|
|
6.72769837001651 -7.83806674241146 3.90356066904015 c
|
|
7.66253410963825 -1.25280223837034 6.58321244716550 c
|
|
7.02050266485870 -3.74523797902658 6.34011831762113 c
|
|
8.98761187934812 -0.12655138613309 4.67088480298747 c
|
|
7.56878989169377 -5.07707208580060 4.19090215863136 c
|
|
6.00010472016628 -4.64942020683294 7.85736042619490 h
|
|
9.56866513736811 -1.40471014383526 2.50510928171129 c
|
|
9.53867557857870 1.83132977280034 4.83394613327085 h
|
|
8.90353063243554 -3.89556442178476 2.32170848615530 c
|
|
9.38178387845509 -4.94146437692878 0.63849470455978 h
|
|
11.12085211751092 -1.35546631342221 -1.33188793787124 h
|
|
12.92957777131361 0.22209223789474 0.94362376521594 h
|
|
8.39247432369068 -9.05267693755571 4.25017483800741 h
|
|
5.36326380064450 -8.36024841519399 5.41503531923215 h
|
|
1.56494149244702 -1.25146853875426 -2.08884960958106 cl
|
|
1.43046602588368 2.65881336293621 1.69791392125190 cl
|
|
-0.10843823719963 -2.40946386078738 2.98151633769611 cl
|
|
3.26108212618669 -2.03648533517847 12.31143369064200 s
|
|
7.62050803919753 -10.01158570618970 -1.04664951002739 s
|
|
11.51540952394893 5.35182149282087 0.24352186670116 s
|
|
2.04271853986256 -0.59293705082531 1.16389956871508 c
|
|
4.01245958803490 -1.05548496786847 1.70535930972367 h
|
|
-.38675908619602D-03 0.49349782310989D-02 -.19796414260664D-02
|
|
0.45815599495813D-02 -.29313971118888D-02 -.76802519457741D-03
|
|
-.26085536595287D-03 0.64900036957944D-02 -.28073910436702D-02
|
|
-.14365842615444D-02 -.10474292871706D-02 -.48017820251262D-02
|
|
0.88134340908318D-02 -.94864089657604D-02 -.91878286072962D-02
|
|
-.43768082047333D-02 0.62476347777080D-03 -.36673755892111D-03
|
|
0.54831467740729D-02 0.24639588392529D-02 0.10999973783447D-01
|
|
-.33328823218733D-02 0.38115717990387D-02 -.23726222162217D-02
|
|
-.27143067370326D-02 0.50169091289512D-02 -.25723574432940D-02
|
|
-.16840969879787D-02 0.33749989917373D-02 -.14754586627498D-02
|
|
0.23508497459969D-02 -.41344974345457D-02 -.23901890676861D-02
|
|
-.74578572985111D-03 0.19249587736642D-02 0.23825749601639D-03
|
|
0.19337486916467D-03 -.97661312223037D-03 0.39293833189302D-03
|
|
-.37568302777386D-02 -.32186975275599D-03 -.61403800257382D-03
|
|
-.52779972772886D-02 0.17475389964433D-01 0.14329342735172D-02
|
|
0.13680324139428D-02 -.35336236118696D-02 -.32191042211181D-02
|
|
0.41340215712198D-02 0.35186407150657D-02 0.66999165817765D-02
|
|
-.27608867236483D-02 0.28907459557277D-02 -.74169337062777D-02
|
|
-.23774649838358D-02 0.22656204025474D-02 0.22218554407824D-03
|
|
-.30939276964271D-03 0.22047007353973D-02 0.87639837439537D-03
|
|
-.52154274569321D-03 0.92171395916648D-03 0.32358953134181D-02
|
|
0.13974316493477D-02 0.99239626213462D-03 0.10163974472099D-02
|
|
0.15562323813101D-02 0.12645391011493D-02 0.21818228617628D-02
|
|
0.27518796336158D-02 0.15429481170814D-02 0.15864538370356D-02
|
|
0.12407081940481D-02 0.71089140962382D-03 -.19711221076556D-02
|
|
0.24931679696892D-03 0.59480492818937D-03 0.55892354731434D-03
|
|
-.14249202734852D-03 0.45135824326764D-03 0.72183598741112D-03
|
|
0.21858712290989D-03 0.10744294253251D-02 0.24047119685148D-03
|
|
-.48277723806767D-02 -.34372775627137D-03 0.32916583975286D-02
|
|
0.58480238581827D-02 0.21430952286333D-02 0.18067310988751D-02
|
|
-.50547092544710D-02 -.41966291878867D-03 0.41861579579559D-02
|
|
-.25090281841372D-02 0.64102061838667D-02 -.19069146242194D-03
|
|
0.89806864646024D-02 0.11254015529419D-01 0.24252749375695D-02
|
|
-.20491899108342D-02 -.21969676181111D-03 -.17059601131720D-02
|
|
0.64123305720798D-02 -.11147163985484D-01 0.35977396263727D-02
|
|
-.45354742128983D-02 0.10022791969908D-02 -.48151081922124D-03
|
|
-.72191725517138D-02 -.32691406832401D-04 0.14820795332013D-02
|
|
-.36844323527577D-02 0.24658417720944D-03 0.78765815869289D-03
|
|
0.35742785196102D-02 0.43566875992330D-02 -.10520862590449D-04
|
|
-.15158312215845D-02 -.66746921188773D-03 0.56507769458333D-03
|
|
0.11979182804709D-02 0.65475009466650D-03 -.48768210057939D-03
|
|
-.24905855331057D-02 0.31361296883116D-03 -.36228024424110D-02
|
|
-.15770807626593D-01 -.70569754815021D-02 0.63043912400364D-02
|
|
0.32471963959031D-02 0.18591384197207D-02 -.10325730360194D-02
|
|
0.30508496614833D-02 -.85633073599079D-02 0.22256416652073D-02
|
|
-.53079991726730D-02 0.46824039321780D-02 0.25465293521783D-02
|
|
-.26720307649676D-02 -.94909427881190D-03 -.46473477117141D-03
|
|
-.11997703113617D-02 -.20876859245446D-02 0.10126220951973D-02
|
|
0.21731320727955D-03 -.33733623916524D-02 -.49880883372030D-03
|
|
0.84092817844077D-03 -.25166417365607D-02 0.15965889360324D-02
|
|
0.11981748362378D-02 -.22921639788101D-02 0.28104759484446D-02
|
|
0.47113089198160D-03 -.13576858447250D-02 0.14053879270728D-02
|
|
-.17587141755639D-03 0.16305015727444D-02 0.19783428136258D-02
|
|
-.23380858998805D-03 -.81609460273724D-03 0.50771716624778D-03
|
|
-.73429155033607D-04 -.10394145135996D-02 -.55907875498856D-04
|
|
-.47833618142620D-03 -.75953060320995D-03 0.70093520997354D-03
|
|
-.23356750219664D-02 -.20403780524652D-02 -.47036538394811D-02
|
|
0.29394174199946D-02 -.25158682951558D-02 0.39960577943817D-02
|
|
-.16290513632389D-02 -.36860482015286D-02 -.60951380407559D-02
|
|
-.51405744172306D-02 -.29378879979192D-02 0.20532108868165D-02
|
|
0.32856452388195D-03 -.58528177678507D-02 0.11815985436062D-01
|
|
-.27085820369843D-02 0.13445700264943D-02 -.40423133779500D-03
|
|
0.11068210856576D-01 0.15022273930060D-02 -.24208937098201D-02
|
|
-.37716861866658D-02 -.89280358778285D-03 -.37139489233399D-02
|
|
-.36762810910289D-02 -.16964857641279D-02 -.51838241588804D-02
|
|
-.20088202567432D-02 -.12228563526495D-02 -.29865539029020D-02
|
|
-.95952438801407D-03 -.17157052838201D-02 0.49506401183664D-02
|
|
-.26667984234082D-03 -.63393929020491D-03 -.18640725003499D-02
|
|
0.19307409644599D-03 -.23327365213013D-03 0.13180067942010D-02
|
|
-.28950224314748D-02 0.29923454070231D-02 -.10376660990842D-02
|
|
-.54042736905967D-03 -.45348347824890D-02 -.15036489850973D-01
|
|
-.65814824985239D-03 -.41082860060345D-03 0.43137970141747D-02
|
|
0.87304474593717D-02 0.45500988307477D-03 -.43546740997724D-02
|
|
-.61377723526561D-02 -.40151383356309D-02 -.37904338425537D-03
|
|
-.15639304272027D-02 0.93950111308778D-03 -.28309149614512D-02
|
|
0.10259875305701D-02 -.17479263130021D-03 -.19879470805889D-02
|
|
0.22662927586740D-02 0.17100743797482D-02 -.15523046108712D-02
|
|
0.31887776570459D-02 -.27021804965319D-03 -.10874350719156D-02
|
|
0.33372012427910D-02 -.16598015064489D-02 -.79619916840844D-03
|
|
0.18981832443264D-02 -.75092772510349D-03 -.66182224077718D-03
|
|
-.80714467428670D-03 -.25936143575858D-02 0.45407005837273D-03
|
|
0.49735286197261D-03 -.25189569805946D-04 -.63635115189075D-03
|
|
0.31197855982463D-03 0.34917660545324D-03 -.61415410008299D-03
|
|
0.40942830521086D-03 -.20647175302050D-03 -.11523835447191D-02
|
|
-.55236937810579D-02 0.28101522465027D-02 0.96188591368508D-03
|
|
-.64915818542552D-02 0.15683781987898D-02 -.71350013880539D-03
|
|
-.92082315759691D-03 -.10593610266170D-02 0.21294677077482D-02
|
|
-.60694633210654D-03 0.22938363943848D-02 0.50692499383434D-03
|
|
-.21942479287290D-02 -.50875556492138D-03 0.43637690343415D-02
|
|
0.15705961145863D-02 -.14523644500497D-02 0.34473388447976D-02
|
|
0.29951357294862D-03 0.73645373539319D-03 -.18318362006012D-02
|
|
0.73426649096256D-02 0.25530283768346D-02 -.27450668597722D-04
|
|
0.12619436536742D-02 -.28282190783809D-02 0.47044468094712D-02
|
|
-.28676955003215D-02 0.52442520886009D-02 -.71541510808896D-02
|
|
0.25643500988473D-02 -.24279085606202D-02 0.26276254996918D-02
|
|
-.42100005769977D-03 0.14459363980558D-02 0.10165640925801D-02
|
|
-.86485754517768D-03 0.25106940164194D-02 0.75240818615451D-02
|
|
0.74775478483177D-02 -.86048336446394D-03 0.34178018806492D-03
|
|
-.30479263682277D-03 0.24083822327487D-02 -.24569856560014D-02
|
|
-.48221934005125D-02 -.22284956305449D-02 -.31130518689689D-02
|
|
-.49717754133444D-02 -.93539051790299D-04 -.41853096276724D-02
|
|
0.10892249582089D-02 -.11091714609585D-02 -.15709571387795D-02
|
|
-.16376783369404D-02 -.14961644967187D-02 0.53087232585789D-03
|
|
0.11843352613752D-02 -.36314295985670D-02 -.28619082141913D-02
|
|
0.33053113828760D-02 -.24032007553841D-02 -.18093613052671D-03
|
|
-.11583400742766D-02 0.13368968228435D-02 0.11460030727360D-02
|
|
0.25205759211243D-02 -.92982079661530D-03 0.74268796854649D-02
|
|
0.46831625629614D-02 -.30335321592234D-02 -.14164263564611D-02
|
|
-.82652409303794D-02 0.38762194509721D-02 0.19431491977543D-02
|
|
0.44352997566901D-02 -.12816636379329D-02 0.35632433994145D-03
|
|
-.84235000333868D-03 -.17558396103367D-02 0.17072864442322D-03
|
|
-.17442046525670D-02 0.33692198883594D-02 -.53060967448050D-02
|
|
-.39342315847485D-02 0.40374462597107D-02 -.36717905853022D-02
|
|
0.17832705689247D-02 0.27282540067620D-02 -.36886690636310D-03
|
|
0.83780081545879D-04 -.10462413275837D-03 -.20490772885780D-02
|
|
0.24105486265434D-02 0.42790717344287D-02 -.10423172333680D-02
|
|
0.41215797511118D-02 0.15697358206592D-02 0.10415378508441D-02
|
|
-.13020578422318D-02 -.11391973597301D-02 0.22328340126170D-03
|
|
0.37481362582459D-02 -.65098588051176D-02 0.89283279430274D-03
|
|
0.49140028153813D-02 0.29759910665261D-02 0.15536023490301D-02
|
|
-.74491352542964D-02 -.37370670424021D-02 -.30869364776707D-02
|
|
0.36447195262039D-02 0.69022743096904D-03 0.17650988217515D-02
|
|
-.78203436827410D-03 0.56122019269294D-03 -.11697744243471D-03
|
|
0.52335074548286D-02 0.40278211419306D-02 -.43802272224263D-02
|
|
0.11632645940900D-03 -.77570429201858D-02 -.88230632417537D-03
|
|
0.22553508178573D-02 0.27967732095223D-02 0.64461649435702D-02
|
|
0.26418554032277D-02 -.15708201761976D-02 0.29974102700054D-02
|
|
0.39995776848594D-02 0.43409451747256D-03 0.17125456447809D-02
|
|
0.10218978710917D-02 -.70244006086090D-02 0.19797988744598D-02
|
|
0.29006293630429D-02 0.28850002262868D-02 -.23603726498917D-02
|
|
0.63748772593938D-02 0.88992944339985D-03 -.32951237388535D-02
|
|
-.25753840130198D-03 -.45582855270999D-02 -.11495085948819D-02
|
|
0.34694986474417D-02 -.22997283397947D-02 0.64622015557708D-03
|
|
-.14074803377777D-02 0.13919296151479D-02 0.43214523678446D-02
|
|
0.46050934748566D-02 -.44916605573994D-02 0.34466835035172D-02
|
|
-.26368045955808D-02 -.20453183791269D-02 -.15681210380548D-02
|
|
-.25254998513151D-02 0.14832564755190D-02 0.15646894841679D-02
|
|
0.47004898323796D-02 0.20178044063688D-03 0.54828497374354D-02
|
|
0.42737788661200D-03 0.40050141479985D-03 -.71062469258534D-03
|
|
0.84644778117243D-04 0.38697479802743D-04 0.12613575821453D-02
|
|
0.90883651248837D-03 -.13360346623785D-02 0.58439034279955D-03
|
|
-.45412252372299D-02 0.27686600110126D-02 -.25132260258798D-02
|
|
-.54376889454525D-02 0.30329063939646D-03 -.18729053726449D-02
|
|
-.48170864823716D-02 0.87479362197907D-03 -.34579633420834D-02
|
|
0.13889040578257D-02 -.42599728560126D-03 0.55896582957421D-03
|
|
-.43129481200328D-03 0.35564817380348D-03 -.87482846265433D-03
|
|
cycle = 10 UFF energy = 0.4371045547 |dE/dxyz| = 0.075019
|
|
-6.01589528012034 -5.20600895196355 -4.95888724216605 c
|
|
-5.34545222957056 -7.12516640413368 -4.39693619457501 h
|
|
-3.84998558560377 -3.86073328384582 -6.28180532638958 c
|
|
-3.79819419348042 -1.23431362647092 -6.56137259289608 n
|
|
-1.50703998468779 -0.64737673418504 -7.82553859150774 c
|
|
-0.36103954691925 -2.83700440352315 -8.56099684311268 c
|
|
-1.95824647164393 -4.94154727660044 -7.85626489103194 n
|
|
-1.22976355967098 -7.61471677504933 -7.81776351803185 c
|
|
-0.79074568382747 -8.12105837824816 -9.81319703945957 h
|
|
-2.85712414497213 -8.83648288231668 -7.34089561751150 h
|
|
2.00273250241992 -3.18734123216264 -10.09163072980941 c
|
|
2.91648607784338 -1.38233455475291 -10.64676003171249 h
|
|
1.55005021315272 -4.28275127148411 -11.81624393332805 h
|
|
3.33856537147490 -4.26909037151872 -8.91904945168588 h
|
|
-0.81850174615510 1.80706869903662 -8.06840265598574 c
|
|
1.21905569465906 2.54533317939021 -9.53931845216736 o
|
|
-6.83473891190240 -3.72585940348617 -2.76057268957688 n
|
|
-6.53252355682924 -1.79112775466958 -3.02418026256516 h
|
|
-8.39364408434536 -5.39656465769039 -6.65558306380794 c
|
|
-9.01785669077510 -3.41713061476626 -7.10670091178934 h
|
|
-10.51781821449831 -6.72739265707499 -5.18315436401203 c
|
|
-9.90639350839833 -8.64284890606096 -4.58001512471911 h
|
|
-12.25865625059941 -6.85325420283090 -6.32764345355078 h
|
|
-10.99436814903280 -5.65119242839016 -3.44158938489484 h
|
|
-7.90221240724343 -6.82556887476158 -9.12212788690598 c
|
|
-7.29733100729146 -8.79620691241138 -8.73546002288753 h
|
|
-6.42982561280922 -5.86062908017132 -10.26337823836698 h
|
|
-9.64903170032583 -6.86351041224831 -10.28097770092082 h
|
|
-1.75415685804218 6.32109704806291 -6.93827047333019 c
|
|
0.20440968385257 6.58202968217763 -7.68754655092386 h
|
|
-1.71400505449667 7.03398364773773 -4.14385332319461 c
|
|
-3.57144085640381 6.17747873342679 -2.47421586417299 n
|
|
-2.92670056710905 7.14220638410746 -0.06000787135752 c
|
|
-0.93809017313117 8.76808737019177 -0.30897377747563 c
|
|
-0.36976903289836 9.06115113604087 -2.97526302993196 n
|
|
2.02806322707538 10.05096910395589 -3.96848135530575 c
|
|
1.99402212472344 12.10953887916892 -3.52882139215004 h
|
|
2.07681694020040 9.99104658125919 -6.05822741328828 h
|
|
0.25243973252033 10.43508397399400 1.66023096842382 c
|
|
-0.60878907018490 10.23847517793672 3.56347254969481 h
|
|
0.11611114056264 12.43377436279987 1.05053626248621 h
|
|
2.25789540655594 9.89296867562223 1.78250233084317 h
|
|
-4.29526009973502 6.39618526139986 1.97267447561366 c
|
|
-3.88631113021777 7.36936492084422 4.36880440117400 o
|
|
-2.63549292848526 3.70015018307468 -7.25971374033245 n
|
|
-3.69315518696457 3.10559776532906 -5.70358294951932 h
|
|
-3.66918475204107 7.92726589828285 -8.45702213462825 c
|
|
-5.59462618691832 7.53597597510295 -7.65248704789219 h
|
|
-3.63376225026092 7.07972648481401 -11.23796318050402 c
|
|
-5.00725341915218 8.16647272289416 -12.37120878292760 h
|
|
-4.16142673080173 5.05059441766758 -11.39787439610798 h
|
|
-1.70512549773453 7.27723096682675 -12.04328346425642 h
|
|
-3.12978449202024 10.76511010953731 -8.31713285605615 c
|
|
-1.23192139357806 11.20291444606267 -9.09294754388627 h
|
|
-3.24545542728227 11.44773696527233 -6.33766104133886 h
|
|
-4.57481738828041 11.81630238959819 -9.41295912968323 h
|
|
-7.82910587985402 3.67008187069629 3.59227691894892 c
|
|
-7.11179429984945 4.35970726668854 5.45080360342100 h
|
|
-7.27576292146528 0.84865076302904 3.44345836164779 c
|
|
-7.17490181119929 -0.42983668514859 1.13491711602644 n
|
|
-6.61613471081835 -2.99078935728718 1.70294660554219 c
|
|
-6.64750635342022 -3.31856228343451 4.25905290797239 c
|
|
-7.42119233545831 -0.96574046174245 5.42900059935045 n
|
|
-7.18827893121882 -0.34080180469638 8.12127945950497 c
|
|
-8.58238754341373 -1.57067934076646 9.11197029470942 h
|
|
-7.85887277108041 1.59590681063570 8.52615123381322 h
|
|
-6.40562989471178 -5.73052481288198 5.74282788189730 c
|
|
-6.16917233575060 -7.43647131532690 4.54243245184670 h
|
|
-8.09280792161913 -5.98415525290178 6.95610937416777 h
|
|
-4.71518720739287 -5.52556824673744 6.94076566687423 h
|
|
-6.26921907488700 -4.63083804286711 -0.23140877877801 c
|
|
-5.69477836909317 -7.16162150692044 0.13963243472282 o
|
|
-6.61010309120676 5.00438035569683 1.48275003659818 n
|
|
-6.48188260653962 3.83128550379615 -0.09700563386910 h
|
|
-10.68005383500108 4.27048823681138 3.29715781488651 c
|
|
-11.26316084945278 3.63426756129147 1.35831722944792 h
|
|
-11.06580447321406 7.14418380517236 3.49396624665406 c
|
|
-13.06828586257590 7.65242261713657 3.20788941222896 h
|
|
-9.95398334091391 8.14197956236006 2.01517093904633 h
|
|
-10.39262237444329 7.85105360603237 5.35222621430796 h
|
|
-12.33913530490201 2.94880595940000 5.26486211260515 c
|
|
-11.81954146128158 3.54705119185039 7.20639438267593 h
|
|
-12.16915137900436 0.86347119448858 5.10812812098165 h
|
|
-14.35223811226505 3.42567584424587 4.92325681944526 h
|
|
-4.55252147723807 -0.66654714231664 9.21173919517149 c
|
|
-2.45125350813541 0.48942457549693 8.20681080032780 c
|
|
-4.27034138352210 -2.14441667073592 11.30533454187891 c
|
|
-0.10762939755309 0.02253929997990 9.25417526098737 c
|
|
-2.62731758852615 1.68373665636007 6.55239922255118 h
|
|
-1.96362975527543 -2.54886306416112 12.32997278033471 c
|
|
-5.89169063578777 -3.05496515368348 12.14903675717949 h
|
|
2.15184453221325 0.83469500263653 8.38930808435869 c
|
|
0.08913129305086 -1.49046247193331 11.27790073939483 c
|
|
-1.76148634094272 -3.74981264701131 13.93769398719986 h
|
|
4.14913211100825 -0.09351172732092 9.66661895119187 c
|
|
2.32663894822709 2.04566314845862 6.75067383091186 h
|
|
6.89934730338941 0.24852014204782 8.93588907609929 c
|
|
7.38997936759005 2.27853082614078 8.73137637898078 h
|
|
8.07526440043504 -0.42491157305269 10.50967202787353 h
|
|
0.96598109691760 -8.23968328974079 -6.07057096876053 c
|
|
0.94865701251781 -7.71886363214632 -3.52115690568211 c
|
|
3.01804979727699 -9.43734902499292 -7.07091977502850 c
|
|
3.03293704220292 -8.32534428339939 -2.07140002965741 c
|
|
-0.66279767374356 -6.78552793234333 -2.67199116541806 h
|
|
5.02914838704828 -10.04818063111414 -5.61484985495388 c
|
|
3.07438145856407 -9.89242820397570 -9.06018473217182 h
|
|
3.39064176800131 -7.80464157692727 0.40220398171571 c
|
|
5.02537210070478 -9.46534054410431 -3.14486627123229 c
|
|
6.63541130141045 -10.95601747584011 -6.42948085627009 h
|
|
5.69148231860882 -8.45182927935399 1.28320049703275 c
|
|
1.96552442424482 -6.87970597511676 1.54115835981349 h
|
|
4.41864944455712 8.83140101237245 -2.93847246917533 c
|
|
4.77610742407726 6.25946008084654 -2.85030331845475 c
|
|
6.33065501645148 10.37408731872303 -2.14572921165083 c
|
|
6.99223323355628 5.30337343001996 -1.86368679304185 c
|
|
3.30157584952989 4.99585873959246 -3.49231824287042 h
|
|
8.50561855629077 9.40416562518229 -1.21166056809197 c
|
|
6.11494815830715 12.40475813442980 -2.21961983363782 h
|
|
7.57795492960942 2.84450813725803 -1.50953597935858 c
|
|
8.80254150562114 6.88683772954567 -1.06330580852040 c
|
|
9.96954032285057 10.62946980056926 -0.55484836580640 h
|
|
9.83247121517950 2.46416372028865 -0.38680937712980 c
|
|
6.30610391115040 1.33214611142559 -2.04263676526886 h
|
|
10.94174599897774 -0.08011828224842 0.33226525340373 c
|
|
6.71708957728739 -7.83048467421972 3.89130072725758 c
|
|
7.64320007766859 -1.24946828296506 6.57537199966668 c
|
|
7.00411209446504 -3.74241915097730 6.33134019301185 c
|
|
8.97148853169792 -0.12153422610742 4.66494870712035 c
|
|
7.55353204662832 -5.07206878224918 4.18017510953972 c
|
|
6.00192694402024 -4.65188681550571 7.85772468931521 h
|
|
9.55116207219618 -1.39658815322919 2.49704538926093 c
|
|
9.54067336480593 1.83019420785815 4.83622954523174 h
|
|
8.89040387256765 -3.88948831823186 2.31328826692054 c
|
|
9.38565693015322 -4.94223668917496 0.63941662284316 h
|
|
11.09776452018994 -1.33515107170227 -1.33938794246159 h
|
|
12.90100846227860 0.22504194340823 0.94647309088877 h
|
|
8.37714501210941 -9.03151589125611 4.23388546993859 h
|
|
5.34554050370675 -8.35598760499139 5.39038478831422 h
|
|
1.55619912738156 -1.24966534116315 -2.08346557438689 cl
|
|
1.42397868042473 2.65660665385926 1.68491402389622 cl
|
|
-0.11790576092456 -2.39805127880080 2.97641633216538 cl
|
|
3.26007282951040 -2.04182978811253 12.31705520140197 s
|
|
7.62631605719114 -10.01179922209999 -1.05155422838686 s
|
|
11.51853883905183 5.35757971263760 0.24698539081098 s
|
|
2.04750615949013 -0.59372906028560 1.16593627392659 c
|
|
4.01816620321433 -1.05885499559352 1.71137191164586 h
|
|
-.54614817503103D-03 0.64658896299592D-02 -.17417324084631D-04
|
|
0.39848057496022D-02 -.18121102159951D-02 0.70176452390919D-03
|
|
-.95836491934109D-03 0.64682125674057D-02 -.46995562572793D-03
|
|
0.49903979005590D-02 -.35084809260747D-02 -.11242173494775D-01
|
|
-.45201936017951D-02 0.56045711565588D-02 -.81302293481465D-03
|
|
0.59566151598163D-02 -.77939604305420D-02 -.51883930549626D-02
|
|
0.26795038794368D-02 0.55890875510375D-02 0.12891204266843D-01
|
|
-.34408137491398D-02 0.35616769353925D-02 -.29904051750875D-02
|
|
-.21478259064877D-02 0.38833969560477D-02 -.21834815425599D-02
|
|
0.30189109609817D-03 0.92994235519347D-03 -.18598153106855D-02
|
|
0.97916643787497D-03 -.28999018891072D-02 -.14370887727186D-02
|
|
0.16258662045988D-02 0.19296980572840D-02 -.12151602473843D-02
|
|
-.27052801310368D-03 -.29910924450117D-03 0.62567597069444D-03
|
|
-.47037881774725D-02 0.77027126809467D-03 -.32520681468911D-03
|
|
0.88584991085443D-02 -.52123076944077D-03 -.45667203564410D-02
|
|
-.81974414616385D-02 -.71379227133282D-03 0.27014092771957D-02
|
|
0.21816903316929D-02 -.50558576516697D-03 -.51895152206169D-02
|
|
-.19985159384926D-02 -.55156378769426D-03 -.66551750598923D-02
|
|
-.42775582221564D-02 0.16541528244740D-02 -.10937472389501D-02
|
|
0.32827837017153D-03 0.18332905893941D-02 0.16590304877133D-02
|
|
-.83788824574162D-03 0.82584470456328D-03 0.36755640735080D-02
|
|
0.17077708350092D-02 0.16783060439436D-02 0.99396977771647D-03
|
|
0.23218299368005D-02 0.17382093433438D-02 0.26535127350822D-02
|
|
0.31162836434810D-02 0.12346756847247D-02 0.10053212212580D-02
|
|
0.91080215157056D-03 0.74519923829677D-03 -.19540401431007D-02
|
|
0.70469954424564D-04 0.88854949477842D-03 0.83571828665811D-03
|
|
-.57493703059684D-03 0.38462096620799D-03 0.91754783004895D-03
|
|
0.71410914571272D-03 0.14613933050616D-02 0.10241618908479D-02
|
|
-.48557707031501D-02 -.31212130682539D-02 0.30576841502712D-02
|
|
0.48525515120780D-02 -.23866016826539D-04 0.18131600262957D-02
|
|
-.48790821901278D-02 -.40637498694864D-02 0.40368763239053D-02
|
|
0.44815624831494D-03 0.13162340069103D-01 0.38112011037672D-02
|
|
-.57507009300004D-02 -.17943646180647D-02 0.11615815282804D-02
|
|
0.85383646177360D-02 0.62629827789183D-02 0.23538975318636D-02
|
|
0.17592598020222D-02 -.10946409549509D-01 0.15111579613893D-02
|
|
-.45713335690511D-02 0.12007050563240D-02 -.34348655473345D-03
|
|
-.53286863129820D-02 0.34698662401687D-03 0.13299298631209D-02
|
|
-.46828081406528D-03 0.17256236950279D-02 0.85382272928107D-03
|
|
0.25081765114351D-02 0.30642231757759D-02 -.22296615480513D-03
|
|
-.60323768601507D-03 0.82522271425540D-03 0.28534354348363D-02
|
|
0.47699746101846D-03 -.42493658795784D-04 -.58261437004466D-03
|
|
-.35545048109287D-02 -.35944951681538D-03 -.36691720896566D-02
|
|
0.29247764563599D-02 0.44453527379305D-02 0.55667438210089D-02
|
|
-.35792469416680D-02 -.41346485688943D-02 -.76923917222315D-02
|
|
-.30822762518010D-02 0.56205252130398D-02 0.93672512991981D-03
|
|
-.14008655999416D-02 0.50788719987588D-02 0.24301528960825D-04
|
|
-.40560605080029D-02 0.59125860526761D-03 -.19344757625808D-02
|
|
-.11524327990488D-03 -.27060613797228D-02 0.11037445529336D-02
|
|
0.23160244185748D-03 -.37624711721857D-02 -.87961443412040D-03
|
|
0.11760397695733D-02 -.31861165163995D-02 0.23799746065510D-02
|
|
0.14954358875964D-02 -.16682312366271D-02 0.31273352795464D-02
|
|
0.18066137510051D-03 -.16221833255221D-02 0.20758611210017D-02
|
|
-.37291600842837D-03 0.16745457545350D-02 0.17651897169996D-02
|
|
-.46418376233429D-03 -.11933024302005D-02 0.45048605111551D-03
|
|
-.20745302529998D-03 -.12826473306612D-02 -.43016512037529D-03
|
|
-.21848092071934D-03 -.16770339933215D-02 0.11347428321742D-02
|
|
-.31462781889395D-03 -.93090608422416D-03 -.71503533097498D-02
|
|
0.36414335087673D-02 -.16025314079949D-02 0.21213547545999D-02
|
|
0.18200623147701D-03 -.21415352764617D-02 -.65169333269173D-02
|
|
-.61527559945623D-02 -.87881709444079D-02 0.61019803408307D-02
|
|
0.36018632479468D-04 -.85521036304829D-03 -.38165021403412D-02
|
|
0.13061897523681D-03 -.36880132770499D-02 0.95366985820088D-02
|
|
0.98942788208965D-02 0.39510857677527D-02 -.58505808330096D-02
|
|
-.43060442006794D-02 -.10800684049675D-02 -.38929333891030D-02
|
|
-.30877789451350D-02 -.15593996393380D-02 -.37891460008300D-02
|
|
-.12385256167538D-02 -.18692987611841D-02 0.33510024033011D-03
|
|
-.84667533334486D-03 -.11006913349293D-02 0.37548208923776D-02
|
|
-.31112565893384D-04 -.32834086725726D-02 -.77469699559539D-03
|
|
0.21708620096156D-03 -.37748574384031D-04 0.32233091829053D-03
|
|
-.30982728630428D-02 0.33234011553364D-02 -.23000623723827D-02
|
|
0.11535747305418D-02 -.71582757411708D-02 0.27378032094247D-02
|
|
-.28045028655554D-02 0.69053114100318D-02 -.19272354600808D-02
|
|
-.40498023645347D-02 -.43311454869674D-02 0.18084872463750D-02
|
|
-.48296198606057D-02 -.23856362429288D-02 0.32672038302406D-02
|
|
-.42116551798372D-02 0.18594094793611D-02 -.27659874295274D-02
|
|
0.19176269242866D-02 -.32151690929078D-04 -.14675183875333D-02
|
|
0.23212532176036D-02 0.23739126094305D-02 -.16668658594375D-02
|
|
0.40909841473543D-02 -.70840947556715D-03 -.13669645878720D-02
|
|
0.29723866597966D-02 -.21699852888815D-02 -.16864217961278D-03
|
|
0.21894765898913D-02 -.12451702259586D-02 -.11612821863489D-02
|
|
-.10325060382652D-02 -.23458354154169D-02 0.29427522227850D-03
|
|
0.59461854109906D-03 0.17132093003390D-03 -.89831071912432D-03
|
|
0.17833942398654D-03 0.64872926365358D-03 -.73801889161452D-03
|
|
0.13679288739478D-02 -.22571654988425D-03 -.14799527393557D-02
|
|
-.82201609690682D-02 0.31428308147456D-02 0.13541839731938D-02
|
|
-.73469643709939D-02 0.12767672666182D-02 -.45381072111321D-03
|
|
0.44477686730853D-03 -.30412641605490D-03 0.16099695311120D-02
|
|
0.46629907035397D-03 0.19673761345787D-02 0.15671367126719D-02
|
|
-.11219713239243D-02 -.27324336180926D-05 0.37681272208371D-02
|
|
0.12932388869986D-02 -.13953721543394D-02 0.33631630918822D-02
|
|
0.24264959892141D-02 0.19777949047749D-02 -.28429073994278D-02
|
|
0.89232770312895D-02 0.86630267098316D-03 0.18286173050553D-02
|
|
0.11839466278982D-02 -.31139375450249D-02 0.50152491757577D-02
|
|
-.20301227922250D-02 0.65112013050382D-02 -.88651480307278D-02
|
|
0.48431578178825D-02 -.40334624945202D-02 0.34018508733416D-02
|
|
-.31005340089542D-02 0.11647305365445D-02 0.16857439060010D-02
|
|
-.14077784118829D-02 0.31003600552255D-02 0.87961822113741D-02
|
|
0.66853888735027D-02 -.17668516970952D-02 0.46523751519732D-03
|
|
-.28457529452010D-02 0.29399522481215D-02 -.52880915629083D-02
|
|
-.66855672515613D-02 -.30777951052520D-02 -.50758389678638D-02
|
|
-.50898455027892D-02 -.21630904263428D-03 -.53020297558074D-02
|
|
0.11494703863379D-02 -.85972920232876D-03 -.87403082774758D-04
|
|
-.40200163143601D-03 -.22616601041418D-02 0.11040036121448D-02
|
|
0.11943980644975D-02 -.32573944025973D-02 -.16057962060267D-02
|
|
0.30483025185873D-02 -.23166945334186D-02 -.29962757531700D-03
|
|
-.12308377034070D-02 0.18142998751095D-02 0.38093639142929D-02
|
|
0.53019929963122D-02 -.18864506632594D-02 0.74205544697566D-02
|
|
0.49517870156568D-02 -.33294181289014D-02 -.17723325732000D-02
|
|
-.93773813678143D-02 0.48764206562295D-02 0.36695477813460D-02
|
|
0.71718723215832D-02 -.11005705170477D-02 0.13268361904831D-02
|
|
-.19079760924778D-02 -.23207513856686D-02 -.23374431687551D-02
|
|
-.31096997414170D-02 0.54396366394170D-02 -.65071811744081D-02
|
|
-.41365791010260D-02 0.48712089056487D-02 -.39141670685334D-02
|
|
0.21923684651804D-02 0.10550762628725D-02 -.47237724447600D-03
|
|
0.16631386465852D-02 -.29083395886646D-03 -.17733868554739D-02
|
|
0.25794680683908D-02 0.30727186840638D-02 -.97166381451303D-03
|
|
0.39695103715196D-02 0.17889456533598D-02 0.78630529325782D-03
|
|
-.90123444464779D-03 -.36596134106458D-02 0.21729301272521D-03
|
|
0.62829616593657D-02 -.59461195525204D-02 0.24349574218240D-02
|
|
0.51578933880267D-02 0.33730260708805D-02 0.16929857196614D-02
|
|
-.82541814702349D-02 -.57009792998541D-02 -.32933798194181D-02
|
|
0.58634911889283D-02 0.69646765157860D-04 0.37147233499420D-02
|
|
-.16185912288395D-02 0.29547428300094D-02 -.11402085472852D-02
|
|
0.59862323810780D-02 0.49423062174499D-02 -.54969603886549D-02
|
|
-.17075308593961D-03 -.90868709961246D-02 -.11307321142571D-02
|
|
0.15973956054448D-02 0.28318336819099D-02 0.76665823616527D-02
|
|
0.18137943720942D-02 -.14462390521793D-02 0.32030925057821D-02
|
|
0.38585821885186D-02 0.88305258619488D-03 0.13357981865885D-02
|
|
0.10697516472443D-02 -.81997189765441D-02 0.13129835474611D-02
|
|
0.35773200332772D-02 0.30226088021131D-02 -.18241659023401D-02
|
|
0.67224309207952D-02 0.20994530287443D-02 -.39542756871186D-02
|
|
0.49783424572138D-03 -.48873080739397D-02 -.12102835837735D-02
|
|
0.31113668727897D-02 -.26007627243904D-02 0.21638575936407D-03
|
|
-.10764860703027D-02 0.82924911323226D-03 0.48516303943534D-02
|
|
0.41485663706179D-02 -.35005057048077D-02 0.41246056369362D-02
|
|
-.63670194765869D-02 -.20207063102103D-02 -.21518023170739D-02
|
|
-.51800624020909D-02 0.37875853820912D-02 0.20664685163965D-03
|
|
0.49795164893027D-02 0.41588111981038D-03 0.43959849129879D-02
|
|
-.28199254834602D-03 0.80562569314441D-03 -.30076803887399D-03
|
|
-.52481080153807D-03 -.28912686021370D-03 0.54469323748231D-03
|
|
0.48394743608818D-03 -.77421704751070D-03 0.23827019889286D-03
|
|
-.58969171953135D-02 0.34456008977247D-02 -.30678542583426D-02
|
|
-.68076728566553D-02 0.49318481472224D-03 -.24973464812223D-02
|
|
-.62073678482870D-02 0.11914008726457D-02 -.44074292663299D-02
|
|
0.21526686602654D-02 -.60604426199727D-03 0.84014117320423D-03
|
|
0.28619210001253D-03 0.91970265639122D-04 -.54903098016698D-03
|
|
cycle = 11 UFF energy = 0.4283930952 |dE/dxyz| = 0.053168
|
|
-6.02113549430617 -5.22319540942495 -4.95640261948776 c
|
|
-5.36697777045818 -7.12538526736714 -4.38171317501038 h
|
|
-3.83527982389227 -3.88200306206095 -6.26459628406940 c
|
|
-3.80152799458932 -1.24153555882073 -6.53789414074289 n
|
|
-1.50572282659886 -0.65860285879176 -7.80075263246308 c
|
|
-0.35916412874819 -2.83364452518570 -8.53982549877910 c
|
|
-1.99024853302861 -4.95980968355090 -7.91553707047099 n
|
|
-1.22000187178134 -7.62716379985299 -7.80924165550312 c
|
|
-0.77061773696554 -8.16125030460318 -9.79694327704784 h
|
|
-2.83252138987327 -8.87552504747441 -7.33325559264940 h
|
|
2.00454180474821 -3.17409538852341 -10.08575119476298 c
|
|
2.93461749291022 -1.38346487163117 -10.65570968254642 h
|
|
1.54436002364733 -4.26930695276571 -11.81215043462456 h
|
|
3.34996875221192 -4.25588648017182 -8.91568118429109 h
|
|
-0.82967619397063 1.80218087937106 -8.04685332795487 c
|
|
1.20944879655686 2.53939182237539 -9.52109675203433 o
|
|
-6.86786516571288 -3.74228939836834 -2.75755455555491 n
|
|
-6.51219264310829 -1.82162339335307 -3.00699529008970 h
|
|
-8.38946150890378 -5.40953956225117 -6.65894620549532 c
|
|
-9.01281828679117 -3.42951745764443 -7.10880774857569 h
|
|
-10.52179805817084 -6.73589751921884 -5.19765279367549 c
|
|
-9.91235131590700 -8.64853674379485 -4.58640661408602 h
|
|
-12.26429156560002 -6.85842617052874 -6.34124838662598 h
|
|
-11.00896803632743 -5.66186135749967 -3.45566203685258 h
|
|
-7.90448142929444 -6.83267080355255 -9.12070711061737 c
|
|
-7.29911595389106 -8.80176262720801 -8.73586767213378 h
|
|
-6.43375925757744 -5.86451077410279 -10.26475431073811 h
|
|
-9.65130765989018 -6.86761317430193 -10.27887500335320 h
|
|
-1.74753969397594 6.32511593324678 -6.95284999046919 c
|
|
0.19090135110209 6.56450405550180 -7.70729552995430 h
|
|
-1.68542238021427 7.03113003626532 -4.14950442764021 c
|
|
-3.55729967957770 6.15290711534389 -2.48477594502999 n
|
|
-2.90938229358853 7.12166175053048 -0.07266724027331 c
|
|
-0.93430408641305 8.75066159290334 -0.31558546925246 c
|
|
-0.40689225859649 9.12514485566053 -2.99767604744508 n
|
|
2.03936308944409 10.04806232356315 -3.96727545005017 c
|
|
2.04786843600190 12.11200698815608 -3.53968337638017 h
|
|
2.12249566268749 9.99914287112929 -6.06116417508486 h
|
|
0.24592950251879 10.42126412746541 1.66772663748983 c
|
|
-0.60106300557990 10.24597302033689 3.57882636483578 h
|
|
0.10290521880917 12.42037731884624 1.05284572532813 h
|
|
2.25839831748323 9.88618494637143 1.80246953286804 h
|
|
-4.28963099942850 6.37971037553561 1.95958402608523 c
|
|
-3.89141392134022 7.36785567211510 4.35368906515616 o
|
|
-2.64336048658839 3.70207497090047 -7.29561748955154 n
|
|
-3.65664255257341 3.10574216321753 -5.71980288960328 h
|
|
-3.65966239174852 7.93578480939877 -8.46120789631595 c
|
|
-5.58472643288794 7.54473026036438 -7.65608501534676 h
|
|
-3.63552619519484 7.09687431379919 -11.24320823204815 c
|
|
-5.01178048052606 8.18095951859913 -12.37647925155815 h
|
|
-4.16786341788102 5.06844735486444 -11.41280283241334 h
|
|
-1.70700126835143 7.28548862328981 -12.04937742781532 h
|
|
-3.12622093062155 10.76670094005834 -8.32391490918945 c
|
|
-1.22905546538162 11.20566258471056 -9.09808232076706 h
|
|
-3.24634329971889 11.45109770672990 -6.34293110388293 h
|
|
-4.57332669162126 11.81644379676949 -9.41744103817879 h
|
|
-7.83025821610359 3.68014837920412 3.60728999116302 c
|
|
-7.11802864286385 4.38497672636830 5.44153930904284 h
|
|
-7.25377956132616 0.85926670411975 3.46545750504659 c
|
|
-7.15709996871646 -0.40828442291034 1.13554098677764 n
|
|
-6.60403726497696 -2.96988291647475 1.70501643934291 c
|
|
-6.62858749736657 -3.30527965236017 4.25289392939045 c
|
|
-7.48359109262656 -0.97169148227338 5.44208264886965 n
|
|
-7.17533368198778 -0.33662938925391 8.13293182220318 c
|
|
-8.55788013461462 -1.55889914754886 9.15312384629038 h
|
|
-7.84005665193420 1.59967545351891 8.56851361535631 h
|
|
-6.39695847718698 -5.73057557866858 5.72896059214169 c
|
|
-6.16480251803165 -7.45139754990280 4.55085656207358 h
|
|
-8.09141853947906 -5.97903781195634 6.93789740152984 h
|
|
-4.70318555152223 -5.54005271413934 6.93375097742881 h
|
|
-6.27413602420256 -4.61256232446971 -0.23355092986100 c
|
|
-5.69437114467936 -7.14405758158866 0.13415472865235 o
|
|
-6.62265287775155 5.03321371931789 1.49072024823831 n
|
|
-6.46490910295655 3.84536174725339 -0.06945751269233 h
|
|
-10.67983966071654 4.27089653518122 3.31032748071494 c
|
|
-11.26450572062066 3.63461116470713 1.37103547914675 h
|
|
-11.08104243934283 7.14215341316189 3.50301884763176 c
|
|
-13.08465913748550 7.65001985517160 3.21349281906518 h
|
|
-9.97661474326993 8.14862927133701 2.02289541536624 h
|
|
-10.40244683220265 7.85375956934809 5.35674446359986 h
|
|
-12.33922291155153 2.95451888105031 5.26976342982573 c
|
|
-11.82077220749036 3.55013542744632 7.21125048518230 h
|
|
-12.17197026348998 0.86687860878552 5.11052641699619 h
|
|
-14.35227960718967 3.42895237217972 4.92680245287482 h
|
|
-4.53244480842962 -0.67542105180781 9.19870643191068 c
|
|
-2.43191043383035 0.48188412434825 8.19874000035554 c
|
|
-4.25903602274841 -2.14223117797101 11.29691150472359 c
|
|
-0.10380942890688 0.01136147177515 9.25117578550579 c
|
|
-2.60350152273299 1.67991383013984 6.53541319537574 h
|
|
-1.95840856698437 -2.54812020740974 12.32276302322784 c
|
|
-5.87737947428304 -3.04883813351574 12.15140913236378 h
|
|
2.13846063205747 0.81901403955574 8.38953749338718 c
|
|
0.09369229777956 -1.49173365468404 11.27187944928874 c
|
|
-1.74402853945127 -3.75624726496650 13.94696698334661 h
|
|
4.14024089199829 -0.10164810814073 9.66101843699128 c
|
|
2.30812075980605 2.03009315734032 6.75321443392573 h
|
|
6.88634390824395 0.24052297523485 8.91384196753089 c
|
|
7.34531210292763 2.27988244555954 8.72538695939429 h
|
|
8.06133217701077 -0.43510926420868 10.49791705328941 h
|
|
0.97840506415131 -8.22482388721477 -6.05738484719280 c
|
|
0.96077179318003 -7.70875184131911 -3.50848719578438 c
|
|
3.01951320405133 -9.43146753138846 -7.05945743840511 c
|
|
3.04082001049793 -8.31801958102975 -2.07377518369469 c
|
|
-0.65490256542493 -6.76862970434636 -2.65246655498202 h
|
|
5.02868521727008 -10.04180756957824 -5.60892325540167 c
|
|
3.07966941590287 -9.89674677534090 -9.04658193350057 h
|
|
3.39319848858526 -7.79802897155250 0.38302215852254 c
|
|
5.02574617919043 -9.45903795744277 -3.14042280633020 c
|
|
6.65400639888539 -10.95994048992432 -6.42036870937718 h
|
|
5.68921180600089 -8.44278997030239 1.27309441944266 c
|
|
1.96649059325710 -6.87454340029528 1.51705875791234 h
|
|
4.41475485890755 8.81267533234049 -2.91570340734039 c
|
|
4.77873560822999 6.24280308400032 -2.83448477649871 c
|
|
6.32744164497857 10.35833490067020 -2.13977069816103 c
|
|
6.99202104366700 5.30259282437317 -1.85333867672040 c
|
|
3.30115791729184 4.97014145823008 -3.47925190162658 h
|
|
8.50116609247264 9.39477510879896 -1.20949472927028 c
|
|
6.12464221437229 12.39066107328932 -2.22155700292337 h
|
|
7.57398753167134 2.86019138645080 -1.50428472849130 c
|
|
8.79890163307729 6.87984984407029 -1.05897855572695 c
|
|
9.98668823137431 10.62337194843673 -0.54825072632202 h
|
|
9.82394786766321 2.47046766933646 -0.38001302728877 c
|
|
6.30683209920125 1.35092769433617 -2.04726752682430 h
|
|
10.91829221600596 -0.08056320915303 0.34021593562481 c
|
|
6.70833634179345 -7.80757430593106 3.88121910161893 c
|
|
7.62106964035151 -1.25031478678776 6.55514214361474 c
|
|
6.98298031162170 -3.73753643211729 6.31820898145508 c
|
|
8.94863101516197 -0.11584657697750 4.65632447108217 c
|
|
7.53600382498732 -5.05391032875417 4.16717350872957 c
|
|
5.99578452319989 -4.66073156618648 7.86184166465889 h
|
|
9.52251477221492 -1.39169884844262 2.49485311181126 c
|
|
9.54121877096270 1.83970393836560 4.84098422048302 h
|
|
8.87149478362874 -3.87983505978203 2.30252254579755 c
|
|
9.39149760680023 -4.94458442688999 0.62970993483719 h
|
|
11.06664514611334 -1.30828504889287 -1.35410033538249 h
|
|
12.88595141282551 0.23157665703394 0.95344436219735 h
|
|
8.37246343155035 -9.01835799266878 4.21806969423014 h
|
|
5.31882125037530 -8.35204082636725 5.35714019239523 h
|
|
1.54881613522495 -1.24991364782695 -2.07813685144344 cl
|
|
1.41921318713308 2.65539587358677 1.67193713101405 cl
|
|
-0.12768805107429 -2.38602736754512 2.97120729584569 cl
|
|
3.26992906338299 -2.05124161820640 12.32465256001587 s
|
|
7.64154513576012 -10.01066716954226 -1.04986604059918 s
|
|
11.53012496681782 5.35814745227223 0.25763843876928 s
|
|
2.04798993672599 -0.59328360336336 1.16630880810152 c
|
|
4.02188751881381 -1.06193651327446 1.71785082926329 h
|
|
0.94776267013950D-03 0.65208139622597D-03 -.32973118401040D-02
|
|
0.17728408920442D-02 0.33335265383096D-02 0.12857370438445D-02
|
|
0.88659939978481D-03 0.33950864427195D-02 0.15675911655616D-02
|
|
-.65228719934673D-03 0.55437007411869D-02 -.10284504932825D-01
|
|
0.21162533686112D-02 -.37002145180833D-02 -.50362522583872D-02
|
|
0.54838147419914D-02 0.58967521166134D-02 -.16056588132606D-02
|
|
0.33422088382626D-02 -.33872246967974D-02 0.88202564375141D-02
|
|
-.21576429267596D-02 0.28194544352854D-02 -.19196962650352D-02
|
|
-.18499117313361D-02 0.35072686767066D-02 -.25965405888112D-02
|
|
0.60776796938374D-03 -.10644443881977D-02 -.23521428874982D-02
|
|
0.80821318569431D-03 -.12536723619356D-02 -.21632983454958D-02
|
|
0.30040258898750D-02 0.25537625652170D-03 -.20903202890959D-02
|
|
-.44822705275287D-03 -.40526677674484D-03 -.29275533268148D-03
|
|
-.35192571097514D-02 0.51221652382905D-03 0.65249300338611D-03
|
|
-.28082857855128D-02 0.35592021442659D-03 0.36081135731914D-02
|
|
-.81043592085902D-02 0.17903647706464D-02 0.19146520768008D-02
|
|
0.35632632107540D-03 -.45325936599416D-02 -.19940687049646D-02
|
|
-.12975680413997D-02 -.32184123995283D-02 -.43417672083937D-02
|
|
-.22133528937703D-02 0.46012660527907D-03 -.66313362331687D-03
|
|
-.98458728286040D-05 0.17058408583935D-02 0.17337007816591D-02
|
|
0.40138601331677D-03 0.10296703389635D-02 0.18875732132914D-02
|
|
0.18905836129016D-02 0.20765829844118D-02 0.11871175220813D-02
|
|
0.18231664484346D-02 0.18797238092600D-02 0.30596745189635D-02
|
|
0.27651714174094D-02 0.12716875156361D-02 0.15193789145645D-02
|
|
-.71543463820387D-03 0.99461635442438D-03 0.43489436767397D-03
|
|
-.17085790069380D-03 0.13817698791091D-02 0.89655729772447D-03
|
|
-.25757045458320D-03 0.72894212538152D-03 0.55264002341944D-03
|
|
0.87735226615666D-03 0.15648761228655D-02 0.10637866061636D-02
|
|
-.12981498564264D-02 0.19745762484065D-02 0.16772153859703D-02
|
|
-.60714960930061D-03 -.32473095235191D-02 0.31376254647369D-02
|
|
0.13267795041744D-02 -.42554771781681D-02 0.31451749451127D-02
|
|
-.90627428883928D-02 0.83957784964229D-02 0.56291771516261D-02
|
|
0.20479561005117D-02 0.43020271342853D-02 -.25864619787672D-04
|
|
0.25074995520213D-02 -.24681909245678D-02 0.83783109503189D-02
|
|
0.17870150225343D-02 -.17766185175768D-02 -.29783283948741D-02
|
|
-.32669442622848D-02 0.53832271787324D-03 0.19522202932123D-04
|
|
-.36855401000674D-02 0.11786603692153D-02 0.13694057244610D-02
|
|
0.15036821377477D-02 0.30555123757314D-02 -.14870701717155D-03
|
|
0.76882554222994D-03 0.25148446757788D-02 0.87977775376823D-03
|
|
0.11029693967723D-02 0.24387691731388D-02 0.33756124507915D-02
|
|
0.26060950889939D-04 0.56618643953643D-03 -.75062569077469D-03
|
|
-.19172076586232D-02 -.82467770594659D-03 -.27860522545944D-02
|
|
-.93874846847452D-03 -.13290789199285D-02 -.28851302801145D-02
|
|
-.59639604369276D-02 -.46287576641364D-02 -.60894141410467D-02
|
|
0.80300065144018D-03 0.32259140201091D-02 -.56729047647878D-02
|
|
0.19668774961156D-02 0.42105174822663D-02 -.18547267741385D-02
|
|
-.15812902614105D-02 0.77636139793487D-03 -.10062885830243D-02
|
|
-.17372656956949D-03 -.26469431119258D-02 0.78068187086782D-03
|
|
0.15359911993812D-03 -.21641714644673D-02 0.51151673021765D-03
|
|
0.92076139165893D-03 -.36843124918308D-02 0.20066072545109D-02
|
|
0.14324600065118D-02 -.20204800499254D-02 0.27307191687582D-02
|
|
0.14685906734209D-03 -.19648469058617D-02 0.24199226912987D-02
|
|
-.96983119351516D-03 -.75111935041598D-03 0.39990542621089D-04
|
|
-.77507221061439D-03 -.13924236361520D-02 0.47343159774101D-03
|
|
-.31132019811780D-03 -.10930431653276D-02 0.31334349077373D-03
|
|
-.18500868985093D-03 -.17597580593484D-02 0.13624230013188D-02
|
|
-.18766677675607D-02 -.31873842667739D-02 -.93385104562861D-04
|
|
0.27742806458126D-02 -.16124348061512D-02 -.37977753011776D-02
|
|
0.26329088369169D-02 -.12573013998748D-03 -.28641744498071D-02
|
|
-.73025385658268D-02 -.93396653571393D-02 -.31108256884886D-02
|
|
-.76740813417542D-03 -.10869752655970D-02 0.33973498065784D-02
|
|
0.47759636051217D-02 -.66498134134977D-02 -.10496699385583D-02
|
|
0.52066519932934D-02 0.45074937296254D-02 0.14067428968087D-02
|
|
-.28983790856902D-02 -.63971981247668D-03 -.27536919274734D-02
|
|
-.30944997388707D-02 -.19734711792712D-02 -.29621956166672D-02
|
|
-.14923329570021D-02 -.16327882658267D-02 0.25889755465006D-02
|
|
-.13072510773507D-02 -.15380996775007D-02 0.20074718525719D-02
|
|
0.18020488866764D-04 -.42122681372849D-02 0.15266405475691D-02
|
|
-.61437786898482D-03 -.31444650905899D-03 0.44549987213770D-03
|
|
-.15358713268243D-02 0.28707754146329D-02 -.16190410523314D-02
|
|
-.97795896941358D-03 0.17055978654938D-02 -.25879871858340D-03
|
|
-.29368570227315D-02 0.59388086190198D-02 -.46129934572287D-02
|
|
-.25912060826233D-02 0.16638609267539D-02 0.48904208064907D-02
|
|
-.24365489730955D-02 -.10112046140107D-02 0.47809680752276D-02
|
|
-.23819772305369D-02 0.11352121981525D-02 -.88616788032410D-03
|
|
0.13610725238836D-02 0.22658503444315D-03 -.16522727264283D-02
|
|
0.16373651464294D-02 0.77778058273668D-03 -.10776135310902D-02
|
|
0.38677382341154D-02 -.10848167012877D-03 -.17786626998747D-02
|
|
0.29478334139844D-02 -.15980884300261D-02 -.31381654271508D-03
|
|
0.25117608497162D-02 -.14237401026636D-02 -.14513154086201D-02
|
|
-.23758284207462D-03 0.37992445433250D-03 -.12130935387484D-02
|
|
0.50980148921124D-03 0.18087426465419D-03 -.12635530096134D-02
|
|
0.15441204573508D-03 -.65297012860626D-04 -.85651438979787D-03
|
|
0.14590101980571D-02 -.44252659056257D-03 -.14283181164082D-02
|
|
-.50308485003670D-02 0.25008682347096D-02 0.26515151151695D-02
|
|
-.18828006956539D-02 0.47819542889640D-03 0.30840264449618D-02
|
|
0.39522199125784D-03 0.20282586172782D-02 -.44704095514527D-03
|
|
0.20724756673115D-03 0.77320544265038D-03 0.20299230035539D-02
|
|
-.11022900516915D-02 0.14790818111954D-02 0.13831079161812D-02
|
|
-.21739529770125D-02 0.22126065409605D-02 -.22653733211583D-02
|
|
0.27686584673277D-02 0.16996912053837D-02 -.22549100177002D-02
|
|
0.21444923574095D-02 -.17945179190917D-02 0.41415498117912D-02
|
|
-.91617568875954D-03 0.89977700143582D-03 0.18705180362411D-03
|
|
-.17715171051129D-03 0.30716097414394D-02 -.42748123944686D-02
|
|
0.33873766473200D-02 -.13766687439093D-02 0.21281492206903D-02
|
|
-.33578841794682D-02 0.85576534423477D-03 0.26118660753951D-02
|
|
0.12172780023883D-02 0.13206019941420D-02 0.18280345103434D-02
|
|
0.45734857960609D-02 -.10187954439096D-02 0.17433849013518D-02
|
|
-.27175820148326D-02 0.20160199667715D-02 -.27058984399132D-02
|
|
-.37865171967550D-02 -.42842711258631D-02 -.31707091056591D-02
|
|
-.37150738940782D-04 -.27895837825398D-02 -.19213024575863D-02
|
|
-.14520640623310D-02 -.16831595431722D-03 0.15408994063248D-02
|
|
0.53704007813161D-03 -.22793703704245D-02 0.76156104115569D-04
|
|
-.86034441520401D-03 -.17327865669673D-02 -.29322362130777D-03
|
|
-.37040954047844D-02 0.99747459907656D-03 -.19900857982791D-03
|
|
-.60267118989100D-03 0.14601190458928D-02 0.38219233509082D-02
|
|
0.41570487536584D-02 -.30825899769965D-02 0.69639492156687D-04
|
|
-.10753774039565D-02 -.88648299136683D-03 -.21620447291060D-03
|
|
-.40907537983853D-02 0.23520759265000D-02 0.24015232995360D-02
|
|
0.38044110032818D-02 -.12075240118153D-02 0.17232638583821D-02
|
|
-.14225532935991D-02 -.30111709574700D-02 -.29312639590477D-02
|
|
-.72706183132312D-04 0.39221049727137D-02 -.47248410552817D-02
|
|
0.19296467556567D-02 0.29178563151216D-02 -.21211715861702D-02
|
|
0.43869936124021D-03 -.11482308563106D-02 -.18732934341084D-02
|
|
0.19891482882610D-02 0.62666647246229D-03 -.12151093488664D-02
|
|
0.66967822761161D-03 0.12915003920311D-02 -.17110640229718D-02
|
|
-.26823449383476D-02 -.22245059852833D-03 -.21978249732492D-02
|
|
-.12915455667934D-03 -.33870922526766D-02 0.31966531501327D-03
|
|
0.43940499745201D-02 0.15964222713008D-02 0.17191552001549D-02
|
|
-.17468753092084D-03 0.68054714903199D-03 -.11861398233178D-02
|
|
-.32267661404646D-02 -.30455615166808D-02 -.89151707327959D-03
|
|
0.39180728124939D-02 -.74210137345726D-03 0.16711130792410D-02
|
|
-.74692650250174D-03 0.37184766488490D-02 -.13949271453686D-02
|
|
0.20394830967568D-02 -.23922766518921D-03 -.12863115138559D-02
|
|
0.49960369444106D-03 -.20079870632719D-02 0.15226677173146D-02
|
|
0.24986407039270D-02 -.93256196751504D-03 0.27289436331719D-02
|
|
0.20120653247611D-02 -.23026057409972D-03 0.15092503571517D-02
|
|
0.26737095251745D-02 -.92455510319578D-03 0.69012292976602D-03
|
|
0.31275990777940D-02 -.21316311550816D-02 0.10969348992078D-02
|
|
0.25332470859676D-02 0.12264544556446D-02 0.12885024497618D-02
|
|
0.32177346367664D-02 0.10936879637918D-03 0.85927242065466D-03
|
|
0.22449663032087D-02 -.17581890946505D-02 -.60653233299336D-03
|
|
0.20117427859735D-02 -.11983472580620D-02 0.14824061633078D-02
|
|
0.40758798357759D-03 -.14206913563219D-02 0.23755212101306D-02
|
|
0.38774780223934D-02 -.17656217829281D-02 0.22710828422059D-02
|
|
-.40516945956777D-02 -.25075371704980D-03 -.18583886571688D-02
|
|
-.36165160533167D-02 0.16914980007566D-02 -.66507963216815D-03
|
|
0.37093527176914D-02 -.10334368312513D-02 0.28010451760822D-02
|
|
-.72471143943239D-03 0.11414088052535D-02 0.48929228263566D-03
|
|
-.82859431410893D-03 -.81168730582349D-03 -.37034383737936D-04
|
|
0.45654945523252D-03 -.18729787520180D-03 -.15167249617572D-03
|
|
-.29874511721279D-02 0.95037353953496D-03 0.58438506485120D-03
|
|
-.19470766953747D-02 -.13699851447806D-02 -.20222427429530D-02
|
|
-.13643883023832D-02 0.19822866487364D-02 -.22868752941785D-02
|
|
0.12055603783482D-02 -.38712076159475D-03 0.42162128305815D-03
|
|
0.18544672869995D-02 -.36224187563479D-03 0.57454883508211D-04
|
|
cycle = 12 UFF energy = 0.4232400022 |dE/dxyz| = 0.052759
|
|
-6.02222103210718 -5.23084558739627 -4.95289365670719 c
|
|
-5.38259697739812 -7.12321753603505 -4.37922060794234 h
|
|
-3.83293206414548 -3.89727166835789 -6.26289312700196 c
|
|
-3.80153946748377 -1.25072483307581 -6.50296837019238 n
|
|
-1.51340121186110 -0.65670415493632 -7.78147441256489 c
|
|
-0.36969390414974 -2.83891476027410 -8.52919763998210 c
|
|
-2.00998783490662 -4.96135633991829 -7.95551843951925 n
|
|
-1.21327421768974 -7.63336100882724 -7.80180388844793 c
|
|
-0.75985145549506 -8.18030164339947 -9.78378190257344 h
|
|
-2.82781685314558 -8.87982548793896 -7.32544742306758 h
|
|
2.00101014020549 -3.16910976632434 -10.07766563330864 c
|
|
2.92988603557626 -1.38798688927756 -10.65202829465212 h
|
|
1.54567510003049 -4.26472912159853 -11.81065421495095 h
|
|
3.36388129790970 -4.25463322125731 -8.91747373186376 h
|
|
-0.83399896283858 1.79686442877030 -8.04700615272668 c
|
|
1.21509949704187 2.53892664650325 -9.51250136354751 o
|
|
-6.86815746803260 -3.74350851200470 -2.75232356346847 n
|
|
-6.50403261651486 -1.83477192988935 -2.97626994215097 h
|
|
-8.38299050615232 -5.41607774109694 -6.65839460356845 c
|
|
-9.01041216621886 -3.44042281607499 -7.11344705221005 h
|
|
-10.52331192598102 -6.74029138419519 -5.20723019957219 c
|
|
-9.91964246601857 -8.65310514795010 -4.59155439493612 h
|
|
-12.26937333848545 -6.86473345899789 -6.35107560437908 h
|
|
-11.02018403785135 -5.66900358049189 -3.46391141236843 h
|
|
-7.90438108112154 -6.83623635530543 -9.11991720341049 c
|
|
-7.29986484306546 -8.80432581866367 -8.73908880302134 h
|
|
-6.43419069473858 -5.86794968761927 -10.26636018146544 h
|
|
-9.65187870772832 -6.87302306486142 -10.28002743758098 h
|
|
-1.74164076134362 6.32649765539803 -6.95851384515803 c
|
|
0.17759789833215 6.56209744106726 -7.71875007029843 h
|
|
-1.67808366240529 7.04022258303230 -4.15896862711298 c
|
|
-3.53522722504265 6.11935379377692 -2.49836624464609 n
|
|
-2.90956709640318 7.10589148773617 -0.08171256692230 c
|
|
-0.94254657430557 8.74892609568680 -0.33282080241269 c
|
|
-0.42395982478051 9.15063262405776 -3.00153353836939 n
|
|
2.04608768319018 10.04388402943740 -3.96578208138222 c
|
|
2.07379412539109 12.10806580235033 -3.54603763575646 h
|
|
2.12828482703483 9.99237309356733 -6.06027939742719 h
|
|
0.24228662416446 10.41051365852917 1.66472311204879 c
|
|
-0.60030975028917 10.24246716451685 3.57081760375410 h
|
|
0.10023425823205 12.41538845531528 1.05655257273173 h
|
|
2.26530351179111 9.88817958089062 1.81644645627312 h
|
|
-4.28627401000345 6.37854090528499 1.95561265175413 c
|
|
-3.88738159443467 7.36932863516214 4.35685979946154 o
|
|
-2.63398272518644 3.69799834594063 -7.28919122738990 n
|
|
-3.63902324199271 3.08839576074718 -5.73228020092357 h
|
|
-3.65192047124098 7.93719547988235 -8.46091234381618 c
|
|
-5.57851483570002 7.55499896593929 -7.66027502453636 h
|
|
-3.63675584668594 7.10766341809309 -11.24509121171775 c
|
|
-5.01403902536433 8.19275976654315 -12.38257492449166 h
|
|
-4.17283643204949 5.07953492043771 -11.42449793478749 h
|
|
-1.71008038130858 7.29217381832513 -12.05645975759809 h
|
|
-3.12370520857528 10.76727667748149 -8.32655102582899 c
|
|
-1.22851030825232 11.20976938610874 -9.09961255388353 h
|
|
-3.24532413423185 11.45491900479835 -6.34531005093331 h
|
|
-4.57047302095844 11.82020954761310 -9.42074432885009 h
|
|
-7.82750128849345 3.68457635215672 3.61548980156195 c
|
|
-7.12861668157205 4.39637716215232 5.43658462456428 h
|
|
-7.25362252461473 0.86356611131356 3.48005232856204 c
|
|
-7.13109557648750 -0.38032431746594 1.13696601560466 n
|
|
-6.60240045566147 -2.95620306320246 1.69740337886920 c
|
|
-6.63319833173813 -3.28946042000154 4.24837690112021 c
|
|
-7.51757910574189 -0.98156944808809 5.44444458312398 n
|
|
-7.16501398522891 -0.33402130945171 8.13847315324690 c
|
|
-8.54108497111058 -1.55020305043109 9.17152262557109 h
|
|
-7.83144996495322 1.60362489348948 8.56975723542586 h
|
|
-6.39197298715899 -5.72353510610795 5.72054000170074 c
|
|
-6.16440464200497 -7.44153444120589 4.55162883140637 h
|
|
-8.08850903176810 -5.97797291473811 6.93249934033725 h
|
|
-4.69576711461898 -5.55335018753575 6.93801271168627 h
|
|
-6.27578464449562 -4.60513483501502 -0.23251387164060 c
|
|
-5.68870071732928 -7.14318114861031 0.13278883204925 o
|
|
-6.61349499880472 5.03253471062985 1.49307585664344 n
|
|
-6.44382269644571 3.86610178082951 -0.06689290380267 h
|
|
-10.67404043370500 4.26896265477981 3.31778892419179 c
|
|
-11.26806863964125 3.63487367607407 1.38171204867482 h
|
|
-11.08967674625652 7.13898282065921 3.50805188069300 c
|
|
-13.09727552269923 7.65008259939106 3.21972221603727 h
|
|
-9.99113126511759 8.15468214631148 2.02686322073559 h
|
|
-10.41215249516121 7.85753888723391 5.35945427991826 h
|
|
-12.33812959665329 2.95672582487744 5.27239387386207 c
|
|
-11.82325870646945 3.54947176781763 7.21365578757225 h
|
|
-12.17305474190362 0.86814961524241 5.11386673317673 h
|
|
-14.35388529086574 3.43008560760871 4.93237262408357 h
|
|
-4.51660505872717 -0.68447217149597 9.18935877841443 c
|
|
-2.42070388849212 0.47895703131745 8.19042875447406 c
|
|
-4.25854477520542 -2.14700749690216 11.29672369120625 c
|
|
-0.10327221706687 0.00695533390773 9.24500722468347 c
|
|
-2.59588853571141 1.67924490909823 6.52217222880050 h
|
|
-1.95610837504724 -2.55468195219771 12.32739333506329 c
|
|
-5.88317713320499 -3.05300210380521 12.15899979336737 h
|
|
2.12959433620369 0.81886547098072 8.37980650969761 c
|
|
0.09486670868913 -1.49264421446157 11.26803196511409 c
|
|
-1.73765077610708 -3.77345847333160 13.97069731362699 h
|
|
4.13403388807911 -0.09542822690018 9.65211453977652 c
|
|
2.31418219112815 2.02571910209263 6.74482500623026 h
|
|
6.88536730675907 0.23333865448609 8.90130018489391 c
|
|
7.31894540067979 2.28101447789181 8.72041893460344 h
|
|
8.06505853682626 -0.44337105167330 10.50482799831195 h
|
|
0.99056877629527 -8.21142198057570 -6.04798934700509 c
|
|
0.96519879444166 -7.70035217608238 -3.49939277321628 c
|
|
3.02312645640949 -9.43044554225028 -7.06188024232974 c
|
|
3.04117841792981 -8.31019628279988 -2.07440953054555 c
|
|
-0.65663453141485 -6.75690588668509 -2.64418897511067 h
|
|
5.03652495769408 -10.04300858291163 -5.61156977929802 c
|
|
3.08266820608839 -9.90210128668499 -9.05582181217256 h
|
|
3.38397270500457 -7.78885015799041 0.37747701305721 c
|
|
5.02530605859427 -9.45428851422100 -3.13932669928195 c
|
|
6.67965776933741 -10.97291295634592 -6.42930019025304 h
|
|
5.67718927118081 -8.43732701785712 1.27286136563064 c
|
|
1.96968487029855 -6.86413390777169 1.52178534559202 h
|
|
4.41310714079913 8.79991967885758 -2.89787754802036 c
|
|
4.77668338392093 6.23056967470322 -2.82509260545079 c
|
|
6.32519273019059 10.35852103662240 -2.13383434965570 c
|
|
6.98687083014017 5.30025833252307 -1.84800906142089 c
|
|
3.29400063001555 4.95681736802144 -3.47399860041516 h
|
|
8.50475985650554 9.39702320420800 -1.20442997203349 c
|
|
6.12728810109821 12.39875151247613 -2.22299699896986 h
|
|
7.56251828868680 2.86108357234785 -1.50643480260742 c
|
|
8.79544914004005 6.87632487600955 -1.05658796120383 c
|
|
10.00890297031370 10.63743527245731 -0.53997009115194 h
|
|
9.81277966853754 2.46719890909837 -0.38387270101415 c
|
|
6.30839893307847 1.34304229028075 -2.04483620391445 h
|
|
10.90875631568827 -0.08468110538718 0.34922625666041 c
|
|
6.70849869076077 -7.79364788417315 3.87881971615610 c
|
|
7.61040374915001 -1.25084558479755 6.54169417641196 c
|
|
6.96998579720744 -3.73542082926638 6.31118550213525 c
|
|
8.93492422097602 -0.11043320117746 4.65142151292899 c
|
|
7.52600948000205 -5.04139664810926 4.16082511825215 c
|
|
5.98389137337186 -4.66993430531076 7.86523323219494 h
|
|
9.50594509280500 -1.39105212973694 2.49476317870627 c
|
|
9.53749928507746 1.85417109187097 4.84476572752011 h
|
|
8.86008854608717 -3.87427985759329 2.29411648310742 c
|
|
9.39397356375014 -4.94534644459799 0.61465203428235 h
|
|
11.04768274447218 -1.29369392195981 -1.36361183602419 h
|
|
12.89538295997827 0.23574777789795 0.95982263517088 h
|
|
8.38190023580827 -9.02186162778300 4.21527960623759 h
|
|
5.30254204392055 -8.34886478033072 5.33752409851954 h
|
|
1.54951274407546 -1.25329033160504 -2.07800276920116 cl
|
|
1.42086932802215 2.65717085012247 1.66973828194313 cl
|
|
-0.13035187952371 -2.38314722588380 2.97023138357931 cl
|
|
3.28286448393406 -2.05382762552167 12.32148759774490 s
|
|
7.64898261956807 -10.00441872517640 -1.03978882449841 s
|
|
11.53530813466741 5.34796111704973 0.26613472294618 s
|
|
2.04356720859298 -0.59177336101009 1.16472742329160 c
|
|
4.01772900963276 -1.06161578752388 1.71918212831287 h
|
|
0.73776618492558D-03 -.25526993455430D-02 -.30325127189948D-02
|
|
-.52005980468820D-04 0.69311056057296D-02 0.39428668075828D-03
|
|
0.96519267332604D-03 -.51421322830936D-03 0.11551310086251D-02
|
|
-.36504486402420D-02 0.51252695877454D-02 -.79254184016157D-02
|
|
-.48456583664946D-03 0.57304396373179D-02 -.31850600321591D-02
|
|
0.90512334587025D-03 -.37692272877490D-03 0.86225236631738D-03
|
|
0.67371699464951D-02 0.55215685017783D-02 0.35970764188775D-02
|
|
0.80482747561998D-03 -.46897270335186D-02 -.36831348829898D-03
|
|
-.18258124541713D-02 0.42309112887670D-02 -.24186215476131D-02
|
|
-.17721117897608D-03 -.36066838608705D-03 -.27986299614595D-02
|
|
0.10214503901213D-02 0.31698051952736D-02 -.20551621535900D-02
|
|
0.26814152375132D-02 -.21332586687135D-02 -.20136038871187D-02
|
|
-.36861373975820D-03 -.10946615877822D-02 -.15062419544222D-02
|
|
-.13151074072296D-02 -.67004296826292D-03 0.11823820813311D-02
|
|
-.47697771237519D-02 -.33661324752395D-02 0.27407821650389D-02
|
|
-.66701372638319D-02 0.41820432932639D-02 0.14572974616345D-02
|
|
0.26747122685385D-02 0.10432089797063D-03 -.12494080220278D-02
|
|
-.27096580482654D-02 -.85030344333029D-02 0.43163894181109D-03
|
|
0.13237402549065D-02 0.33909403362553D-03 0.14854426647390D-03
|
|
-.44661923645620D-03 0.92289864122890D-03 0.13092698352475D-02
|
|
0.16667473412412D-02 0.11733452323503D-02 0.31825528537450D-03
|
|
0.16872787034392D-02 0.21270864702483D-02 0.12997316267075D-02
|
|
0.70118255293872D-03 0.16059264166323D-02 0.30869554280788D-02
|
|
0.20023907662760D-02 0.11903856541157D-02 0.20220031019383D-02
|
|
-.14526435414657D-02 0.11551109017729D-02 0.19264132291639D-02
|
|
-.44780099091492D-03 0.18790541201218D-02 0.68887633433267D-03
|
|
0.63156404923622D-05 0.88032752352057D-03 0.40241420982165D-03
|
|
0.61700693366719D-03 0.13310869898689D-02 0.61538415395351D-03
|
|
0.10030643435900D-02 0.29038380456409D-02 -.79199453268038D-03
|
|
-.52869585945503D-02 -.41189441370312D-02 0.40513053137568D-02
|
|
0.31453799904096D-02 -.17246379710076D-02 0.16985547279101D-02
|
|
-.93190188377699D-02 0.51406591544673D-02 0.11065246874682D-02
|
|
-.33693144654570D-02 0.13024960416835D-02 0.42517891394184D-02
|
|
0.21951194029067D-02 -.27241519892015D-02 -.18985612999848D-02
|
|
-.19108378978546D-02 -.52347081222821D-03 0.58737546226356D-02
|
|
0.94312813027197D-03 0.21106688573361D-02 -.20093977921121D-02
|
|
-.29192798997850D-02 0.81697616423012D-03 0.14695161465476D-02
|
|
0.68115333880992D-03 0.32635389812318D-02 -.31221374541160D-03
|
|
-.16918442670486D-02 0.38201228919143D-03 0.33223107397528D-02
|
|
0.25062017170389D-02 0.32083127044039D-02 0.18677129095758D-02
|
|
0.32028889187207D-04 0.15853390341120D-02 -.90675303796147D-03
|
|
0.64148161264237D-03 -.38985467261355D-03 -.14513586825258D-02
|
|
-.84710758486263D-03 -.11468148654863D-02 -.67913022567675D-02
|
|
-.60910837494151D-02 -.40712145483862D-02 -.22208322063385D-02
|
|
0.39693731266165D-03 -.15493841702196D-03 0.15085821238983D-02
|
|
0.60290538775775D-02 0.30158891848748D-02 -.84683447601989D-02
|
|
0.93883036132899D-03 -.17836853947220D-03 0.14359322046536D-02
|
|
-.49872779615872D-04 -.17227960879254D-02 0.96634117014174D-04
|
|
0.33236689783915D-03 -.61027090277922D-03 0.19661843811052D-02
|
|
0.35056966199194D-03 -.35915734952611D-02 0.92475685589175D-03
|
|
0.11145345926154D-02 -.22481129906146D-02 0.17854537268580D-02
|
|
0.54106350960691D-04 -.20964094640803D-02 0.22477481744275D-02
|
|
-.10387570994162D-02 -.21920287974388D-02 -.75016900649811D-03
|
|
-.12431110387158D-02 -.13529794273059D-02 0.57492831195669D-03
|
|
-.31012294113204D-03 -.93186950920215D-03 0.74248236910100D-03
|
|
-.34856044102476D-03 -.12261582332636D-02 0.11726447734090D-02
|
|
-.20084233637222D-02 -.17142534960141D-02 0.33761936062550D-02
|
|
0.86654265381466D-03 -.23561355321861D-02 -.74021719761624D-02
|
|
0.18729367395617D-02 -.62635194777560D-03 0.38102513250090D-03
|
|
-.70516298398770D-02 -.29770939972266D-02 -.47103281132232D-02
|
|
-.12813137825288D-02 -.55444657165583D-02 -.26956267524239D-02
|
|
0.24389477733669D-02 0.21704706713021D-02 -.50243506899374D-03
|
|
0.50273152643144D-02 -.42518373200859D-02 -.25781127184589D-02
|
|
-.11914205763557D-02 0.12348575352888D-02 0.35212930378522D-02
|
|
-.26309672442223D-02 -.21172314560963D-02 -.33869969760447D-02
|
|
-.22952877112961D-02 -.14941932200148D-02 0.18122408413796D-02
|
|
-.57752792500281D-03 -.31757894155240D-02 -.16125282053677D-02
|
|
-.17313657728972D-03 -.27768234827937D-02 0.36269733761176D-02
|
|
-.14939937875210D-02 -.57873384250490D-03 0.12448704632150D-02
|
|
0.81050292576486D-04 0.16682320367821D-02 0.25601775842541D-03
|
|
-.26942674068786D-02 0.68423671681515D-02 0.96053544973999D-03
|
|
-.18129532083622D-02 0.22306923526086D-02 -.57874060176121D-02
|
|
0.53007525164008D-03 -.18243421225703D-02 0.48561094398696D-03
|
|
-.14765333843751D-03 0.47003094120359D-02 0.75824201080332D-02
|
|
0.11121979461880D-02 -.10298307449819D-02 0.31822158126448D-03
|
|
0.36044269527065D-03 0.59247725601589D-03 -.11785208538177D-02
|
|
0.12719491654085D-02 -.10404014563467D-02 -.39342133965330D-03
|
|
0.28013426064673D-02 0.92281944031282D-03 -.19329156782644D-02
|
|
0.27402032534360D-02 -.61315968569961D-03 -.61709664706102D-03
|
|
0.24423094703299D-02 -.12010506665617D-02 -.15291842592475D-02
|
|
0.45729218221247D-03 0.18222678177329D-02 -.19592505965324D-02
|
|
0.19673611091984D-03 0.10938790055009D-04 -.17598496391685D-02
|
|
0.21961062865533D-03 -.31065654197504D-03 -.85853169159902D-03
|
|
0.83836989651212D-03 -.52296638180550D-03 -.11308433108213D-02
|
|
0.98482545025794D-03 0.21757477740034D-02 0.19424700365508D-02
|
|
0.15292334650036D-02 0.18262172014732D-02 0.33188933149158D-02
|
|
-.32263045551276D-02 0.30487318235573D-02 -.15180600276274D-02
|
|
-.12861706724298D-03 -.66329238206111D-03 0.28241669125038D-02
|
|
-.15264681037615D-02 0.23378227469348D-02 -.77380354435812D-04
|
|
-.21682525615096D-02 0.34997591747450D-02 -.40360997501265D-02
|
|
0.10704984632092D-02 0.38651102300579D-03 -.75871573835294D-03
|
|
-.34180551735114D-02 -.10412441401209D-02 0.24872596174343D-02
|
|
-.39183481065869D-02 0.40652416820695D-02 -.36525188053117D-02
|
|
0.53599372394668D-03 -.11512009888442D-02 0.12968593335862D-02
|
|
0.57239893366260D-03 0.19687499136777D-02 0.64825688247415D-03
|
|
-.15742757788040D-02 0.40253574016441D-03 0.33472619259982D-02
|
|
0.33690940642218D-02 -.10805832370357D-02 -.45693774357953D-02
|
|
0.27105770143352D-02 0.76573133779219D-04 0.25713156811884D-02
|
|
-.47276638686583D-03 0.53830607967983D-03 0.19123923755780D-02
|
|
-.34348248729085D-03 -.33078907920628D-02 0.17536944725617D-02
|
|
0.10921554750261D-02 -.37030406018908D-02 0.15527733626597D-02
|
|
-.45918683715768D-02 -.24838834295831D-03 -.71247641105548D-03
|
|
0.15788987376921D-02 -.22909847358842D-02 -.88925906816452D-03
|
|
-.23951318450510D-02 -.74984369994666D-03 0.18038915037207D-03
|
|
-.53340464684036D-02 0.20856549150424D-02 0.88151736358807D-03
|
|
-.59209689809123D-04 0.66622288168313D-03 0.13681962606666D-02
|
|
-.21574562398121D-03 -.21670659294305D-02 -.38604321642327D-02
|
|
-.65044098284261D-02 0.10275310456980D-02 -.28481734574270D-03
|
|
0.15377264465194D-02 -.75715981688186D-03 -.47199335141561D-03
|
|
-.80747384854786D-03 -.15061762311965D-02 0.14294669422587D-02
|
|
0.25211902816839D-03 -.33706409343108D-02 -.18114874512781D-02
|
|
0.24274740219694D-02 -.90517161003699D-03 -.17209752561616D-02
|
|
0.40688176004825D-02 -.19888392585621D-03 -.19085056439401D-02
|
|
-.26008525034445D-02 0.45542609917490D-03 -.35862108232123D-02
|
|
0.25306820578687D-02 0.21452547446735D-02 -.39135185082271D-03
|
|
-.77105042384069D-03 0.47346593253141D-03 -.23041059276558D-02
|
|
-.41205898621153D-02 -.17394094601730D-02 -.28326704732323D-02
|
|
0.26555301571782D-03 -.86966654695234D-03 0.28219126073025D-03
|
|
-.57494951757518D-04 0.44745227040385D-02 -.41927055139698D-03
|
|
-.51339199050757D-02 -.72800768267018D-03 -.39539785817292D-02
|
|
0.18071274848401D-02 0.11808556559529D-02 0.13583537958550D-02
|
|
0.69942884723937D-03 -.87447022729611D-03 -.14174018000402D-02
|
|
0.11163602799090D-02 0.30860313581359D-02 -.64960329563391D-03
|
|
-.17675565521359D-02 -.46033884095240D-02 0.32914019552199D-02
|
|
0.14771131781796D-02 0.47041329915646D-02 0.31413565814720D-02
|
|
0.38523474344965D-02 -.27159944079249D-02 -.21554651287114D-02
|
|
0.23441169688897D-02 -.76487533379562D-04 -.23531232054456D-04
|
|
0.14902529894253D-02 -.19979399727519D-02 0.10195087624703D-02
|
|
0.38976572484369D-02 0.31924490765341D-02 0.22922700746232D-02
|
|
0.83144485793006D-03 -.89431234591590D-03 0.41122730560341D-02
|
|
0.20094576239421D-03 -.29180698125903D-02 0.39894202352394D-02
|
|
0.34378331734023D-02 0.18519508573419D-02 0.18305125610281D-03
|
|
0.15692629643873D-02 0.36404871424719D-03 0.19755082343878D-02
|
|
0.17963427409315D-02 -.32529171175628D-02 -.75190311058523D-03
|
|
0.34751589905870D-02 -.63645407400082D-03 0.15073897747247D-03
|
|
0.11490490376064D-02 0.13638597980055D-02 -.90337059063541D-03
|
|
0.11968114354920D-03 -.19802604927762D-02 -.38890494721143D-03
|
|
0.22033778644009D-02 -.22182036834802D-02 0.16483108705775D-02
|
|
-.57990384070783D-03 0.10432135544268D-02 0.78901914520507D-03
|
|
-.57102614973735D-03 -.96944005597278D-03 0.44754582604573D-04
|
|
0.83194172639523D-03 -.11397589947483D-03 -.25352391140006D-03
|
|
0.10659095205211D-02 -.10742999082994D-02 0.31242291742363D-02
|
|
0.26710568530927D-02 -.24086336558657D-02 -.12569754914234D-03
|
|
0.33952269065983D-02 0.12325850734677D-02 0.17965797889811D-03
|
|
0.78701662595295D-04 -.11160230547967D-03 -.14334336115665D-04
|
|
0.22517126258671D-02 -.45197092121501D-03 0.23467045234876D-03
|
|
cycle = 13 UFF energy = 0.4196966846 |dE/dxyz| = 0.052901
|
|
-6.02567929284502 -5.23693801222043 -4.94661195405662 c
|
|
-5.39529988027644 -7.13124887656353 -4.37405701924221 h
|
|
-3.82902658270074 -3.91088669205005 -6.25767336564939 c
|
|
-3.79818074621752 -1.26289156037771 -6.47280375288119 n
|
|
-1.51488674265288 -0.66269098990884 -7.76197154427278 c
|
|
-0.37505540916988 -2.84164167717923 -8.51908531730226 c
|
|
-2.03509192310482 -4.97233781394772 -7.99501222837968 n
|
|
-1.20829365380514 -7.63601596917911 -7.79580601496475 c
|
|
-0.74694963739485 -8.20589284643770 -9.77061606987974 h
|
|
-2.81749754764237 -8.89430093036656 -7.31669432805241 h
|
|
1.99932683786674 -3.16569757832697 -10.07031766499531 c
|
|
2.93116864112603 -1.38752302349583 -10.65132161190867 h
|
|
1.54452800834378 -4.25727714618276 -11.80703961025643 h
|
|
3.37455897459473 -4.24898273744489 -8.91824197315834 h
|
|
-0.83397077942252 1.79363977168834 -8.04341835764573 c
|
|
1.22397135181048 2.53222638568877 -9.50620168476440 o
|
|
-6.88252190395888 -3.74718559336030 -2.74906274827839 n
|
|
-6.49136365486153 -1.84019876311998 -2.96018606201826 h
|
|
-8.38019646654628 -5.42292894186786 -6.65927447398782 c
|
|
-9.00745570050414 -3.44955335647621 -7.11753728595952 h
|
|
-10.52713459549901 -6.74630869588120 -5.21625454525148 c
|
|
-9.92630839730755 -8.65946353652470 -4.59710825746710 h
|
|
-12.27422068399757 -6.87074888551845 -6.36312470132240 h
|
|
-11.03175026420589 -5.67655106783503 -3.47396002661266 h
|
|
-7.90342717135578 -6.84148594042019 -9.12134915146867 c
|
|
-7.30017045076642 -8.80955911906666 -8.74119792376955 h
|
|
-6.43558655717217 -5.87147193384869 -10.26797837499519 h
|
|
-9.65384455524074 -6.87799580015412 -10.28064367171389 h
|
|
-1.73813780148547 6.32462861693679 -6.96542658393487 c
|
|
0.17479704719162 6.56077553775895 -7.73446393487817 h
|
|
-1.66946572606549 7.04513432416238 -4.16776251750420 c
|
|
-3.51086488367879 6.09258260317176 -2.50871340793988 n
|
|
-2.90151244602461 7.09052924761994 -0.09135581459925 c
|
|
-0.94670873543409 8.74627188521196 -0.34157031910648 c
|
|
-0.44050650437457 9.18168018723881 -3.01521676659998 n
|
|
2.05210854887568 10.03955194101021 -3.96321406835738 c
|
|
2.10492539372815 12.10646347635138 -3.55378554149725 h
|
|
2.14516772482871 9.98883031828671 -6.06055118860323 h
|
|
0.24040037633829 10.40118321618342 1.66283129388870 c
|
|
-0.60035520617479 10.23989765954138 3.57088451811268 h
|
|
0.09466765609749 12.40724604725446 1.05965942462396 h
|
|
2.26741726249215 9.88698551026272 1.83011281547830 h
|
|
-4.28044242687418 6.37506213153725 1.95513155113275 c
|
|
-3.87950935907657 7.37536518515780 4.35799401214914 o
|
|
-2.63562705254201 3.69738559665518 -7.29805607560854 n
|
|
-3.62757616595003 3.07909298335348 -5.73297406489908 h
|
|
-3.64684543669790 7.94037108771368 -8.46337713070800 c
|
|
-5.57307140435745 7.56384239931572 -7.66314918918532 h
|
|
-3.63812532419629 7.11844608413274 -11.24983376570956 c
|
|
-5.01700533215804 8.20644054944648 -12.38788153065965 h
|
|
-4.17828571712831 5.09214904847828 -11.43606590563450 h
|
|
-1.71171601021806 7.29996496617120 -12.06391887469857 h
|
|
-3.12018753890521 10.77065737952556 -8.32905616715639 c
|
|
-1.22571816414799 11.21385762687839 -9.10267250518292 h
|
|
-3.24492778247234 11.45860985549583 -6.34871511039110 h
|
|
-4.56871457686024 11.82326049659095 -9.42503070211191 h
|
|
-7.82447912504448 3.69274530854131 3.61976584254618 c
|
|
-7.13584682824533 4.41165771791678 5.44112633040407 h
|
|
-7.24889603698150 0.87027073549783 3.49314548029804 c
|
|
-7.10715201373411 -0.35850071236657 1.14337974388717 n
|
|
-6.59540953978677 -2.94030657320151 1.69647809449310 c
|
|
-6.63230475805007 -3.27973254375513 4.24603067244469 c
|
|
-7.55640071171100 -0.98397607633503 5.45180357298843 n
|
|
-7.15559474309415 -0.33264174938018 8.14165226378810 c
|
|
-8.52353094341017 -1.54050671142387 9.19616845362549 h
|
|
-7.81919108157187 1.60814094323738 8.58255327214719 h
|
|
-6.38633878217749 -5.71776937140356 5.71409879672740 c
|
|
-6.16253618107859 -7.43965886461440 4.55049648883764 h
|
|
-8.08537546861346 -5.97508732682806 6.92291110890837 h
|
|
-4.68888334423804 -5.56509797130262 6.93697158454983 h
|
|
-6.27555628273476 -4.60190132513310 -0.23158271980397 c
|
|
-5.68369755148826 -7.14233874340687 0.13811552623170 o
|
|
-6.61549463701585 5.04214901717172 1.49383151372446 n
|
|
-6.43095017298959 3.87320063319188 -0.06520795057556 h
|
|
-10.67254764632126 4.26921820373206 3.32440057582426 c
|
|
-11.27043116976389 3.63436557495927 1.39117236704893 h
|
|
-11.09964459317627 7.13816163763368 3.51364120187224 c
|
|
-13.11107594331092 7.64827853773022 3.22618793328006 h
|
|
-10.00732889259886 8.16004842137030 2.03148509834102 h
|
|
-10.42191609744406 7.86137661789532 5.36400469679498 h
|
|
-12.33827723727446 2.95740827187507 5.27751587955889 c
|
|
-11.82479075119460 3.55031810471330 7.21841911835841 h
|
|
-12.17465940638852 0.87001315964424 5.11688034300119 h
|
|
-14.35578334661523 3.43230342083659 4.93692074530370 h
|
|
-4.50399272608348 -0.69355771530449 9.17907721655174 c
|
|
-2.41131080855313 0.47315096459315 8.18080371796281 c
|
|
-4.25088728359086 -2.15148286015043 11.29538065279538 c
|
|
-0.10130297706775 0.00163764806786 9.23909952987272 c
|
|
-2.58321660355335 1.67475571993804 6.51174862215931 h
|
|
-1.95011451335902 -2.56052599377282 12.33093192748671 c
|
|
-5.88179108513281 -3.05297367614639 12.16358540150226 h
|
|
2.12489474691990 0.81474650139731 8.37326622285690 c
|
|
0.10041022647430 -1.49752907709487 11.26786423301605 c
|
|
-1.73012811464608 -3.78056907345903 13.98094924210507 h
|
|
4.12729744396664 -0.09810570316535 9.64587220059937 c
|
|
2.31215566284724 2.01825030325064 6.73872801575144 h
|
|
6.87628382584506 0.22935665567223 8.89430562549646 c
|
|
7.29091125554543 2.28200182338110 8.71348092250301 h
|
|
8.06252977024406 -0.45066230307581 10.50137997884499 h
|
|
1.00039304976015 -8.19719793232741 -6.04126704599420 c
|
|
0.97000800602186 -7.68956458776850 -3.49320035559784 c
|
|
3.03013033082986 -9.42770809956530 -7.05807242305929 c
|
|
3.04304738605639 -8.30244297319645 -2.07456726663707 c
|
|
-0.65159346128913 -6.74599946829274 -2.63488817131491 h
|
|
5.04548395346111 -10.04346710060077 -5.61052698565123 c
|
|
3.08567360752287 -9.90638395346499 -9.05633941018063 h
|
|
3.38112600218892 -7.78062731303020 0.37271468997518 c
|
|
5.03147435062537 -9.45105854665351 -3.13741149475041 c
|
|
6.69346263177614 -10.97805987314802 -6.42899223465060 h
|
|
5.67231802822773 -8.43030107397048 1.26715435844676 c
|
|
1.97106467637545 -6.85458722572062 1.51755091608136 h
|
|
4.40878137686304 8.78912749354318 -2.88099999219235 c
|
|
4.77237625326116 6.22032417928975 -2.81381204135930 c
|
|
6.32605833496604 10.35268863025438 -2.12551844251269 c
|
|
6.98270629318685 5.29709623637851 -1.84155987303994 c
|
|
3.29224422972461 4.94275622525941 -3.46481187549925 h
|
|
8.50951654985552 9.39567494121220 -1.19841889949564 c
|
|
6.13126949836047 12.39806915668498 -2.22452058166061 h
|
|
7.55639996486239 2.86202768172569 -1.50533629923406 c
|
|
8.79754755263402 6.87340873525994 -1.05025367217965 c
|
|
10.02060096787180 10.63914416531679 -0.53637180295790 h
|
|
9.80423610228769 2.46954176603275 -0.38161034953672 c
|
|
6.30808861809965 1.34279598201066 -2.04466170151892 h
|
|
10.89890407464175 -0.08088382278717 0.35126459283981 c
|
|
6.70350253821499 -7.78610986081828 3.87062433526482 c
|
|
7.59438243510304 -1.24817944645538 6.53184108684740 c
|
|
6.95575563452212 -3.73276223877011 6.30366295523847 c
|
|
8.92020687841204 -0.10482212594334 4.64561267022406 c
|
|
7.51163302961441 -5.03383069791490 4.15145102278604 c
|
|
5.97650760954271 -4.67520112239626 7.86286874317631 h
|
|
9.48951553850428 -1.38603323359059 2.48949816367580 c
|
|
9.53219795856374 1.86037788834564 4.84755138401473 h
|
|
8.84763645239719 -3.86897537677079 2.28560161129484 c
|
|
9.39471299730869 -4.94246940165735 0.60682793132346 h
|
|
11.02603082625774 -1.27856812262802 -1.37245936986232 h
|
|
12.89275056666171 0.23788555297392 0.96576676841125 h
|
|
8.38397888457110 -9.01651581402944 4.20943571728186 h
|
|
5.28472925614995 -8.34376105635952 5.31722453289059 h
|
|
1.54791464330483 -1.25584195811246 -2.07704882285469 cl
|
|
1.42051353694329 2.65854693079888 1.66438660850664 cl
|
|
-0.13568418326688 -2.37779367451552 2.96839866883120 cl
|
|
3.29020102710879 -2.05733474057105 12.32005278969961 s
|
|
7.65477446113112 -9.99933932394087 -1.03547161906365 s
|
|
11.53814029213411 5.34334443784115 0.27315487220235 s
|
|
2.04195255459858 -0.59092702298602 1.16427688487184 c
|
|
4.01487617895259 -1.06203478656300 1.72163285607157 h
|
|
0.87399464625525D-03 -.19673506097357D-02 -.14778584344920D-02
|
|
-.52339640742451D-03 0.71726903830586D-02 0.46265320273267D-04
|
|
0.17236890734146D-02 0.79104230630596D-03 0.12378283603677D-02
|
|
-.69147926624756D-02 0.36725547548993D-02 -.56941503136294D-02
|
|
-.15247817784447D-02 0.49280907675122D-02 -.25901797412150D-02
|
|
0.97330122625449D-03 0.48079748086576D-02 0.25469458599709D-02
|
|
0.58620249929237D-02 0.32512468531656D-03 -.53401052844344D-03
|
|
0.24308304998211D-02 -.37351040616040D-02 0.90525191115699D-03
|
|
-.12665699266582D-02 0.36612121845060D-02 -.25436962656117D-02
|
|
-.86178753086163D-03 -.11095138576139D-02 -.28997435054122D-02
|
|
0.57449766975792D-03 0.30874831358187D-02 -.14398768979192D-02
|
|
0.32642128222759D-02 -.22713532185978D-02 -.24376785682025D-02
|
|
-.29459113628105D-03 -.99009843192842D-03 -.18802508699085D-02
|
|
-.22715769114115D-03 -.76624236097611D-03 0.11696374369094D-02
|
|
-.48154437798363D-02 -.28855234872946D-02 0.24157009064554D-02
|
|
-.48164405997285D-02 0.49311544156569D-02 0.46590545662560D-03
|
|
0.91169174180118D-03 -.10198538560734D-02 -.18814850256130D-02
|
|
-.20836648035330D-02 -.71916110888678D-02 0.19569750513320D-02
|
|
0.26964403929012D-02 0.51968973490351D-03 0.49682649986147D-03
|
|
-.49671803677858D-03 0.39624165544801D-03 0.11441715001268D-02
|
|
0.23782447240221D-02 0.14078602683516D-02 -.89194465922422D-04
|
|
0.17093761158018D-02 0.19967078636021D-02 0.14215714563326D-02
|
|
-.94805340276434D-04 0.15170218197483D-02 0.29587451032175D-02
|
|
0.17118538699333D-02 0.10778411027920D-02 0.20813983612065D-02
|
|
-.11683205111203D-02 0.12296417020105D-02 0.20571768385330D-02
|
|
-.65231237164131D-03 0.19836657867661D-02 0.72896779143721D-03
|
|
-.97035930686917D-04 0.91282629038956D-03 0.58194237667225D-03
|
|
0.85400941805706D-04 0.13100672875296D-02 0.38624777312116D-03
|
|
0.12094325661929D-02 0.11567097114599D-02 -.59747894892154D-04
|
|
-.62269022670371D-02 -.41197526481677D-02 0.38177616434106D-02
|
|
0.26186646647397D-02 -.19480450483402D-02 0.19483851660428D-02
|
|
-.86731932016783D-02 0.35712038889175D-02 -.21606746442505D-02
|
|
-.44470588568255D-02 0.23255586870572D-03 0.16280422332835D-02
|
|
-.45276842287714D-03 -.51336370345291D-02 0.98524253665252D-03
|
|
-.11999657372308D-02 0.49356675691430D-02 0.30421723661126D-02
|
|
0.18837258534611D-02 0.85980731006641D-03 -.35974577344351D-03
|
|
-.15662314795145D-02 0.11900421384025D-02 0.14188025711096D-02
|
|
0.71716328724396D-03 0.36574087556673D-02 -.11818098755405D-02
|
|
-.18262826673738D-02 -.74117706296437D-03 0.20526203097843D-02
|
|
0.28347347719391D-02 0.35751377382887D-02 0.23331090612503D-02
|
|
-.17786104496607D-03 0.15849842635080D-02 -.75789912195560D-03
|
|
0.15962282162010D-02 -.63113733724425D-04 -.31153401974213D-03
|
|
-.57786863320991D-03 -.11351323426435D-02 -.56768118187066D-02
|
|
-.55599110091762D-02 -.31184543695427D-02 0.24838121426433D-03
|
|
0.68522683460205D-03 0.16318473653648D-02 -.14520367854166D-04
|
|
0.59882055412280D-02 0.12580939460234D-02 -.73299194954292D-02
|
|
0.16532096395463D-02 -.82996796639064D-03 0.23433434811244D-02
|
|
0.22602690056423D-03 -.12178376347368D-02 -.17358396978491D-03
|
|
0.51875273927377D-03 -.25876838131899D-03 0.28319469860501D-02
|
|
-.20414701110483D-03 -.34008851376778D-02 0.23163685588546D-03
|
|
0.10054342770446D-02 -.21235161259147D-02 0.13844507990096D-02
|
|
0.20353310822525D-03 -.21566982416853D-02 0.21539622659025D-02
|
|
-.76814726063952D-03 -.23543086495631D-02 -.44551168634265D-03
|
|
-.13830924233034D-02 -.14034238694222D-02 0.46745222501187D-03
|
|
-.34081677561286D-03 -.10739688328647D-02 0.69518968412529D-03
|
|
-.76039019319804D-03 -.99768194237606D-03 0.85018687879859D-03
|
|
-.43640013645333D-03 -.10950352241947D-02 0.22303476850884D-02
|
|
0.11667016760372D-03 -.23095354583004D-02 -.74403142832602D-02
|
|
0.21934009757282D-02 -.11994557679118D-02 0.17235120452997D-03
|
|
-.68920374209040D-02 0.31815520326765D-03 -.46702200431498D-02
|
|
-.28189582689065D-02 -.22342659471701D-02 -.35574994472305D-02
|
|
0.40297242742165D-02 0.24067375810722D-03 -.42293408850500D-02
|
|
0.12476396899338D-02 -.43143228265682D-02 0.15144105733467D-02
|
|
0.10597246833829D-02 0.37770490962283D-03 0.34216813043339D-02
|
|
-.22766573343942D-02 -.22665912135134D-02 -.26394255740809D-02
|
|
-.29261784508921D-02 -.63276921121083D-03 0.22223758469429D-02
|
|
-.28436584416658D-03 -.18121714226886D-02 -.22597216854510D-02
|
|
-.85603462490546D-04 -.31634602761385D-02 0.42141978462545D-02
|
|
-.17072117655164D-02 -.69722849118565D-03 0.11735963468205D-02
|
|
0.77079431025103D-03 0.63283658706013D-03 0.91908957412038D-03
|
|
-.23615326097803D-02 0.51442957989891D-02 0.15400496465723D-03
|
|
-.12044058574525D-02 0.35572202225252D-03 -.56379418671620D-02
|
|
-.13263283922990D-02 -.14123741867049D-02 0.97595964323245D-03
|
|
0.15178553372533D-02 0.47166904500693D-02 0.62525934059873D-02
|
|
0.24500295810364D-02 -.19009124132060D-02 0.54045785401414D-03
|
|
-.15412509202929D-04 0.75545629280762D-03 -.71003918909962D-03
|
|
0.14562645017550D-02 -.20340581251368D-02 -.23045060567771D-03
|
|
0.19593591771575D-02 0.15217209811319D-02 -.21005520309617D-02
|
|
0.25300578089021D-02 -.20539897150164D-03 -.65085238624678D-03
|
|
0.25175731881023D-02 -.10257242113483D-02 -.13649455874397D-02
|
|
0.80727612588340D-03 0.16236807376759D-02 -.18890918283423D-02
|
|
0.73327548805846D-04 0.10448164720194D-03 -.19629722986113D-02
|
|
0.28077159530561D-03 -.26045171208645D-04 -.94677067509147D-03
|
|
0.25821204620027D-03 -.33496744504798D-03 -.12044199876992D-02
|
|
0.25869088210869D-02 0.25090627004510D-02 0.12314628568209D-02
|
|
0.31320963750607D-02 0.29451549339786D-02 0.26325999997685D-02
|
|
-.27858333239181D-02 0.35882912347430D-02 -.15775279357776D-02
|
|
-.12821217203109D-02 0.69959765291442D-04 0.13378336280287D-02
|
|
-.11869677477890D-02 0.25496909498816D-02 -.35113943142841D-03
|
|
-.28035763173947D-02 0.32313867419840D-02 -.36444097819830D-02
|
|
-.37498406386401D-03 -.24264515166077D-03 0.27497816336093D-04
|
|
-.51473415795325D-02 -.67401745211105D-03 0.18909442764301D-02
|
|
-.31570877303284D-02 0.39772700566225D-02 -.30914922812350D-02
|
|
0.93825205509696D-03 -.23794942158353D-02 0.28467992018688D-02
|
|
-.11891805756233D-02 0.29989666732906D-02 -.30264883616631D-03
|
|
-.13151308471722D-02 -.44837742447262D-04 0.39276451111051D-02
|
|
0.32580492904257D-02 -.21121226167694D-02 -.64195399936253D-02
|
|
0.16042658357911D-02 0.60384985898389D-03 0.26648237876649D-02
|
|
0.54512297216531D-03 -.39543848028611D-03 0.36418694130888D-02
|
|
0.40409582648548D-03 -.30067490938311D-02 0.35344165138753D-02
|
|
0.82631324839977D-03 -.36662519931239D-02 0.37143405607652D-02
|
|
-.47380990053242D-02 -.62279507308144D-03 -.41952042037160D-06
|
|
-.16744047710708D-03 -.14170418668730D-02 -.11644129070719D-02
|
|
-.24729287616539D-02 -.56235612261147D-03 0.60166009498695D-03
|
|
-.52650980353473D-02 0.17664507744343D-02 0.11920725860050D-03
|
|
-.11437463573378D-03 0.16182934482211D-03 -.39661205780556D-03
|
|
-.16968410400109D-02 -.18196386169363D-02 -.49138497748477D-02
|
|
-.58370501975116D-02 0.68086749156562D-03 0.23599932974905D-03
|
|
0.32607749331322D-02 -.15675257479205D-02 -.11450122591544D-02
|
|
-.28512294700161D-02 -.12136759535285D-02 0.67555873951650D-03
|
|
0.95495641559739D-03 -.36546431712203D-02 -.19236433256954D-02
|
|
0.21027778073964D-02 -.24727711798219D-02 -.10176055756919D-02
|
|
0.42834964170486D-02 -.22620494243031D-02 -.20141429124762D-02
|
|
-.25700152602698D-02 -.21712739760502D-03 -.37449011987475D-02
|
|
0.75085805869400D-03 0.18398691525029D-02 -.99702360502309D-03
|
|
-.76603459922673D-03 -.35278154652856D-04 -.23656436912776D-02
|
|
-.40818872976454D-02 -.10097179242147D-02 -.29486333781946D-02
|
|
0.17575092465863D-03 0.80009947599339D-03 -.27603743915832D-04
|
|
-.15048982986064D-02 0.53310598070711D-02 -.12638886540439D-02
|
|
-.41303453463391D-02 -.95217379091582D-03 -.38080092296344D-02
|
|
0.33304879715501D-02 0.22212376201460D-02 0.20536385867692D-02
|
|
-.12351213309164D-02 -.54392043447460D-03 -.24775295490828D-02
|
|
0.19598555262796D-02 0.34144153442889D-02 -.41408580422985D-03
|
|
-.33005246850700D-02 -.52277404775051D-02 0.46779809449466D-02
|
|
0.15860359863940D-02 0.67376245105871D-02 0.28161595098660D-02
|
|
0.37234138798195D-02 -.29777764679617D-02 -.36057938590669D-02
|
|
0.23565846494388D-02 0.20616347590612D-03 0.17346830215569D-03
|
|
0.14539091402584D-02 -.18991547864851D-02 0.66555416719690D-03
|
|
0.36105089173581D-02 0.46638039694407D-02 0.23420093506119D-02
|
|
0.45928086508379D-03 -.17770373547808D-02 0.50870398353556D-02
|
|
-.99219323346049D-03 -.35595921246787D-02 0.46085676222848D-02
|
|
0.40190131270445D-02 0.29740972711332D-02 0.67916731437058D-03
|
|
0.12954542644855D-02 0.14507564766536D-03 0.19727630078597D-02
|
|
0.25469275240208D-02 -.38421371556197D-02 -.17232609086215D-02
|
|
0.29085411208239D-02 -.11097322182273D-03 -.84346700981561D-03
|
|
0.32171675412340D-02 0.19607504809226D-02 -.13241124124881D-03
|
|
0.18893772894628D-02 -.32209879622710D-02 -.33537393541053D-03
|
|
0.12896972328083D-02 -.24986609503816D-02 0.10048520207116D-02
|
|
-.70405710921619D-03 0.10330606103949D-02 0.90745427904974D-03
|
|
-.58911654651333D-03 -.99483409240914D-03 -.58865928537112D-04
|
|
0.84845746065206D-03 -.52212997249334D-05 -.32608689521458D-03
|
|
0.23146794729505D-02 -.16934673671309D-02 0.38437511818900D-02
|
|
0.40300513902188D-02 -.26202337373906D-02 0.47983519053374D-03
|
|
0.49015323143293D-02 0.97413984390496D-03 0.96477806324245D-03
|
|
0.15776094857671D-03 -.10626666377173D-03 -.27185866034336D-04
|
|
0.22699930464194D-02 -.47425400926377D-03 0.31167425414743D-03
|
|
cycle = 14 UFF energy = 0.4129339657 |dE/dxyz| = 0.044606
|
|
-6.03240233113899 -5.24381958382009 -4.93596152376000 c
|
|
-5.41156656386362 -7.15819451872997 -4.36917257667590 h
|
|
-3.83100313357199 -3.93679571171417 -6.25504828269137 c
|
|
-3.77458501542621 -1.28463373259867 -6.41534725762756 n
|
|
-1.51108478976485 -0.67683329329524 -7.73010852611639 c
|
|
-0.38975988251629 -2.86352483447870 -8.51265785293397 c
|
|
-2.08012690073961 -4.97891261785860 -8.04563071716206 n
|
|
-1.20814783609808 -7.63502630868059 -7.79046274544629 c
|
|
-0.72752984230087 -8.24725782497838 -9.74607789946370 h
|
|
-2.80321247411844 -8.90632012534553 -7.29715341916208 h
|
|
1.99527982824854 -3.16682520767243 -10.05690725488391 c
|
|
2.92092579901419 -1.38293666129319 -10.64196688074696 h
|
|
1.54446398163357 -4.24613367435451 -11.79805484892055 h
|
|
3.39078691468586 -4.24143440877999 -8.92232326598514 h
|
|
-0.82620430076033 1.78984188490270 -8.04504450852794 c
|
|
1.25244818315083 2.51272124991016 -9.50117110258377 o
|
|
-6.89775924049812 -3.74339068375400 -2.73889367276666 n
|
|
-6.47151298462537 -1.83115459496616 -2.94035459275205 h
|
|
-8.38156013384741 -5.43322850679370 -6.66086601685341 c
|
|
-9.00289179729371 -3.46265663460905 -7.12671098338379 h
|
|
-10.53796902407818 -6.75803055799792 -5.22907084299146 c
|
|
-9.94025544134051 -8.67335221723924 -4.60833377335398 h
|
|
-12.28073409985340 -6.88327445285032 -6.38699510642734 h
|
|
-11.05213732605369 -5.68912900385497 -3.49200528692721 h
|
|
-7.90005956518373 -6.85160024390088 -9.12719522732822 c
|
|
-7.29866207722730 -8.82155194947244 -8.74652903210366 h
|
|
-6.43624707587164 -5.87839426633379 -10.27233232337808 h
|
|
-9.65632806887710 -6.88859508862364 -10.28313087896027 h
|
|
-1.73402396746038 6.32249480785066 -6.97704058114295 c
|
|
0.18457350957962 6.57104568359423 -7.76395675167501 h
|
|
-1.66371895341860 7.06037765115050 -4.18869154643476 c
|
|
-3.45738994935250 6.04302391717713 -2.51559293042465 n
|
|
-2.88108305584199 7.07027927964384 -0.10119156910400 c
|
|
-0.95289596408677 8.75782014280629 -0.36430724775940 c
|
|
-0.45929026084346 9.20441129407765 -3.03291127233358 n
|
|
2.05699005146877 10.03353221755686 -3.96187395629192 c
|
|
2.14770244775883 12.09996654459888 -3.56750393539955 h
|
|
2.16147070444164 9.97239510937164 -6.05682378840249 h
|
|
0.24097176335554 10.39038694128916 1.65656076502110 c
|
|
-0.60792244388109 10.22588670791698 3.56056679398891 h
|
|
0.08889576989570 12.39378476006230 1.06577315024285 h
|
|
2.26801310641556 9.88629367061466 1.84881666780753 h
|
|
-4.27026436145207 6.37500221076167 1.96078794914270 c
|
|
-3.85334109512068 7.39274527562842 4.36428337166126 o
|
|
-2.63820634675150 3.68792156087935 -7.29918816947616 n
|
|
-3.62752831331590 3.06191386327870 -5.71939935302148 h
|
|
-3.64299416820474 7.94583592655858 -8.47127204206091 c
|
|
-5.56721929748202 7.57948647185625 -7.66689293295565 h
|
|
-3.64137645449022 7.13446122869547 -11.26302473285443 c
|
|
-5.02023376856138 8.23385691017224 -12.39606605715141 h
|
|
-4.18847638432454 5.11368210270338 -11.45555025879441 h
|
|
-1.71466611914125 7.31616981455749 -12.08008444345786 h
|
|
-3.11381786868434 10.77993416153189 -8.33233592130903 c
|
|
-1.21851618010046 11.22348091912555 -9.10755627010513 h
|
|
-3.24326389811276 11.46700335913180 -6.35410663941093 h
|
|
-4.56393575761221 11.83079731051961 -9.43288611514188 h
|
|
-7.82086614987307 3.70664934490704 3.62452212714773 c
|
|
-7.14744840751994 4.43625163808839 5.46460298885324 h
|
|
-7.25155729905939 0.88425205036264 3.51363042498764 c
|
|
-7.05500687516631 -0.32883754903059 1.16012874997458 n
|
|
-6.57783748214976 -2.92166658296996 1.70213786177825 c
|
|
-6.64657545954946 -3.26068707832151 4.25441740048679 c
|
|
-7.60687146459283 -0.98134360305724 5.45300647166732 n
|
|
-7.14706396592723 -0.32963829919822 8.14067951062534 c
|
|
-8.49448679251578 -1.52158423266680 9.23337371904194 h
|
|
-7.79569563119113 1.61540283037955 8.58884187562479 h
|
|
-6.37836175703875 -5.70670289363431 5.70971163389160 c
|
|
-6.16039839965995 -7.42449442917145 4.53793889986413 h
|
|
-8.07698327469260 -5.96986093521946 6.90886879361678 h
|
|
-4.68119642056087 -5.58247344763259 6.93518557452779 h
|
|
-6.27134020725424 -4.60188452722629 -0.22645048806021 c
|
|
-5.67231697925867 -7.14788045441210 0.15999857616348 o
|
|
-6.60873854587181 5.05269173088931 1.48837310270913 n
|
|
-6.41727376091157 3.87481808499021 -0.07946337012883 h
|
|
-10.67469349660456 4.27351809723209 3.33213598952713 c
|
|
-11.27443633925188 3.63171391087013 1.40528957174785 h
|
|
-11.11713986919208 7.14157240112410 3.52203323827723 c
|
|
-13.13484856147870 7.64225221871991 3.24072187986469 h
|
|
-10.03511638063665 8.16837090257176 2.03869464430564 h
|
|
-10.44203258180968 7.86953112877246 5.37359125278531 h
|
|
-12.34013102458007 2.95570868635061 5.28843115268754 c
|
|
-11.82728778532459 3.55057504180763 7.22990675622386 h
|
|
-12.17741067887918 0.87144935935277 5.12369147295680 h
|
|
-14.35928829489984 3.43571283014208 4.94687969057795 h
|
|
-4.49052464699045 -0.71389264524106 9.16311352937450 c
|
|
-2.40481352092798 0.45688113942135 8.16311987918700 c
|
|
-4.23638632070277 -2.16708524176349 11.29731991916190 c
|
|
-0.09432551533211 -0.00766442630100 9.22986763138774 c
|
|
-2.56541583115950 1.66287693394774 6.49744061210757 h
|
|
-1.93483634762758 -2.57517783654137 12.34282079881760 c
|
|
-5.88093243160163 -3.05385784270381 12.17077986505310 h
|
|
2.12797688117813 0.81170139565676 8.35880203886289 c
|
|
0.11169734587073 -1.51073073648427 11.27052491540242 c
|
|
-1.72321326801011 -3.78765254285490 13.99236603752744 h
|
|
4.12073262929238 -0.10605446402074 9.63694353811284 c
|
|
2.31694774462252 2.00973693291144 6.71839037346726 h
|
|
6.85855787198393 0.22909787224056 8.89895150770886 c
|
|
7.24992459510988 2.28214149917906 8.69770585882330 h
|
|
8.06033537228401 -0.45966486377391 10.49114902785748 h
|
|
1.01576563059769 -8.16985963320029 -6.03998495638411 c
|
|
0.97702927224983 -7.66692661584682 -3.49378553878552 c
|
|
3.05020071687597 -9.42219560954504 -7.05555289733587 c
|
|
3.04879176127710 -8.28919425078107 -2.07224857153316 c
|
|
-0.64081331996786 -6.72923225675420 -2.62503141073738 h
|
|
5.06900938440242 -10.04719750845667 -5.60811702288615 c
|
|
3.09039910488473 -9.91292441056668 -9.05862630850125 h
|
|
3.37865574815068 -7.76461943241261 0.37621392528773 c
|
|
5.04789492697653 -9.44566136789724 -3.13611934224611 c
|
|
6.70775667287418 -10.98386034092653 -6.42927250184131 h
|
|
5.66972797603652 -8.41808022166236 1.25922226442634 c
|
|
1.97105878889881 -6.83103271647368 1.52141188465835 h
|
|
4.40084017319036 8.77982012271456 -2.85367538816398 c
|
|
4.75839883006589 6.21237194223405 -2.79242667019508 c
|
|
6.33190222948481 10.34762139343146 -2.10533875007539 c
|
|
6.97742218515387 5.28956648228955 -1.82886683473236 c
|
|
3.28944964122231 4.92464336854938 -3.44737506837061 h
|
|
8.52438004783115 9.39459802991623 -1.18334479605345 c
|
|
6.13591974972844 12.39775556240474 -2.22614525579710 h
|
|
7.54903526350704 2.85164816397355 -1.50227975858178 c
|
|
8.80414177606804 6.87068558738857 -1.03509143978493 c
|
|
10.03130790933125 10.64041300126053 -0.53538384743083 h
|
|
9.79428680639600 2.47241828266209 -0.37483250390120 c
|
|
6.30299835282648 1.32909796941424 -2.04228671392486 h
|
|
10.89379128989890 -0.06569508397308 0.34389982118807 c
|
|
6.69377651331529 -7.79094491939222 3.85492881659395 c
|
|
7.56496172699190 -1.23881930712726 6.52537222189819 c
|
|
6.93181391077984 -3.72950561347025 6.29143639650743 c
|
|
8.89612797831333 -0.09428214270967 4.63667384060802 c
|
|
7.48461418534929 -5.03249776306414 4.13356534670996 c
|
|
5.96351744442466 -4.67850848594000 7.84735476281245 h
|
|
9.46912337894102 -1.37202305702400 2.47338041718021 c
|
|
9.51417701958277 1.86333956646406 4.84953622210428 h
|
|
8.82765138937324 -3.86060178873668 2.27043574789534 c
|
|
9.38890475550834 -4.92908278083312 0.59854959572293 h
|
|
10.99035341932943 -1.25850047115373 -1.38253718295095 h
|
|
12.88550078223561 0.23613306384614 0.97418245633507 h
|
|
8.38463775344310 -9.00428269969158 4.20386617482915 h
|
|
5.25776738803618 -8.33101230962957 5.28801807298198 h
|
|
1.54868009464988 -1.26243706694456 -2.07849474481770 cl
|
|
1.42246725788472 2.66323740093894 1.65845891817818 cl
|
|
-0.14423442646067 -2.37140677718979 2.96718837759251 cl
|
|
3.29689236671418 -2.05877661327673 12.30924107122142 s
|
|
7.65487042476204 -9.98618712998009 -1.02935255237224 s
|
|
11.53186025530575 5.33361515659982 0.28173299717661 s
|
|
2.03754897621376 -0.58910411345504 1.16307280474243 c
|
|
4.00471292897383 -1.06111606722180 1.72377280635905 h
|
|
0.25418688082484D-02 0.36140210857067D-02 -.39944254327922D-03
|
|
0.41100425917166D-03 0.28687882542826D-02 -.49828386825257D-03
|
|
0.16754253395522D-02 -.61704379888091D-02 -.12607472584085D-02
|
|
-.65841835027442D-02 0.17222573236332D-02 -.42525941734137D-02
|
|
-.78490807189911D-02 0.52746558790395D-02 0.17233416669787D-02
|
|
0.11182844513211D-04 -.40395457695549D-02 0.16474327084536D-02
|
|
0.13965508032950D-02 0.10764654064169D-01 -.19147689844565D-02
|
|
0.26864128381290D-02 -.40181911065787D-02 0.13563406133239D-02
|
|
0.69956044678796D-03 0.18013781450200D-02 -.11517546092914D-02
|
|
-.86205875702202D-03 -.11319918318695D-02 -.28668501478277D-02
|
|
0.72768758219960D-03 0.34405867103680D-02 0.64936459456606D-03
|
|
0.38773817238709D-02 -.10352989362330D-02 -.28984570745389D-02
|
|
-.30588906683868D-03 -.12653609114061D-03 -.11347191433436D-02
|
|
0.75304571731790D-03 -.26029196957817D-03 0.22521640785887D-03
|
|
-.90864264819469D-03 0.55387649789154D-02 -.21217702938209D-02
|
|
0.93669502908060D-04 0.26237550242538D-02 -.15691798330149D-02
|
|
-.31920254611695D-02 -.78715930311524D-03 0.39848873067132D-03
|
|
-.37233585147007D-03 -.15660484031481D-02 0.24162257909068D-02
|
|
0.25732129244207D-02 0.14407220551135D-02 0.90485995566278D-03
|
|
-.41860417638973D-04 -.38986858101736D-03 0.72849748033619D-03
|
|
0.19215168845390D-02 0.15648362408064D-02 0.69258602354954D-03
|
|
0.17974935160905D-02 0.14939412571109D-02 0.14841039579487D-02
|
|
-.71910388358635D-03 0.13987931679253D-02 0.25287006899040D-02
|
|
0.15511014427229D-02 0.64570801871483D-03 0.14008054785517D-02
|
|
0.47910578446036D-03 0.13537076246567D-02 0.33639754101473D-03
|
|
-.81100329135167D-03 0.15282901418107D-02 0.88056861405060D-03
|
|
-.35587443862903D-03 0.83558763588846D-03 0.11112300573389D-02
|
|
-.92013475029653D-03 0.13478393817384D-02 0.29478859531988D-03
|
|
-.56017607592651D-03 -.58203541644883D-03 0.39149066524086D-02
|
|
-.29742172408155D-02 -.19680755401002D-02 0.19267581373738D-02
|
|
0.44400323427926D-02 0.47267612181795D-02 -.16883831215402D-02
|
|
-.60021937842479D-02 0.12019268246683D-02 -.51449887417246D-02
|
|
-.56235481909363D-02 -.17961054395682D-02 -.11519538161353D-02
|
|
0.45938423795929D-03 -.40728519369763D-03 -.53797847728583D-02
|
|
-.73506314691668D-02 -.22240130521669D-03 0.60077411212206D-02
|
|
0.23607162667760D-02 0.11951173577560D-02 -.56808249519875D-03
|
|
0.15595068541550D-02 0.58393862832256D-03 0.12609120388126D-02
|
|
0.11163364652666D-03 0.36549867771232D-02 -.73556434826921D-03
|
|
-.82411377575535D-03 -.24540178276905D-02 0.19670846318732D-02
|
|
0.23945149226250D-02 0.31083242636679D-02 0.26892121820637D-02
|
|
-.58671880654279D-03 -.11848451014225D-03 -.53045003065319D-03
|
|
0.16078068675857D-02 0.79557360919495D-03 0.12838452486710D-02
|
|
-.61668842795657D-02 -.26025895898611D-02 0.91876841815180D-03
|
|
-.10031422407518D-02 0.29607180724287D-03 0.36231847889167D-02
|
|
-.16365088639039D-02 -.14693140187245D-02 -.12669944747760D-02
|
|
0.29551350132612D-02 -.11022196581743D-02 -.19281415790133D-02
|
|
0.11491567613117D-02 -.17894343070880D-02 0.30113011138620D-02
|
|
0.69759811913445D-03 -.32433664055293D-03 -.14732188114661D-03
|
|
0.42565887125717D-03 -.11441044352398D-02 0.22022231780010D-02
|
|
-.77684072641702D-03 -.28197568296480D-02 -.28939069674430D-03
|
|
0.95745488073052D-03 -.11235126702067D-02 0.10415747719484D-02
|
|
0.60610018176510D-03 -.19814753543469D-02 0.19514148526609D-02
|
|
-.29929185601942D-03 -.10630073467118D-02 0.12842865450374D-02
|
|
-.10854845741817D-02 -.13310669138328D-02 0.10081907595416D-03
|
|
-.34093481631314D-03 -.14123552247181D-02 0.27382007945089D-03
|
|
-.13765038631766D-02 -.92614535298623D-03 0.28092935082115D-03
|
|
0.13348535598539D-02 -.34887945181343D-02 -.19807588862026D-02
|
|
-.19172857354611D-03 -.14404784904882D-02 -.25768279665195D-02
|
|
-.55414561383455D-03 -.38377249630737D-04 0.49902028469432D-02
|
|
-.58031137756243D-02 0.40845657146246D-02 -.25268255687637D-02
|
|
-.31137127162285D-02 -.63191706860091D-03 -.63190867641430D-02
|
|
0.24629837227491D-03 0.48381531046127D-02 0.10652639856978D-02
|
|
0.18192480240900D-03 -.67862333434065D-02 -.60642796264522D-02
|
|
0.15202025550050D-02 0.30702522372205D-03 0.30074325694114D-02
|
|
0.34590922933935D-05 -.19095502102647D-02 -.71196513709047D-03
|
|
-.31419285020450D-02 -.40935560897962D-03 0.19464454061661D-02
|
|
0.16360123393731D-02 -.13587600090343D-02 -.23526921162701D-02
|
|
0.16464451543158D-03 -.34855954602292D-02 0.36461278019904D-02
|
|
-.81871026399826D-03 -.40869587184218D-04 -.11957153763067D-03
|
|
0.60279813746022D-03 -.11244924852528D-02 0.11139931157393D-02
|
|
-.25061555501499D-02 0.54516961782213D-03 -.50577639439348D-02
|
|
0.54366912289231D-03 -.36282134726156D-02 -.17068674281278D-02
|
|
0.77049452802070D-04 0.23772368755537D-02 -.13714263541574D-02
|
|
0.28404405532839D-02 0.11650159798201D-02 0.96324798109785D-03
|
|
0.26484526248179D-02 -.19623694292700D-02 -.71610366453016D-03
|
|
-.16714745153521D-03 0.60734992669442D-03 0.38211494168832D-03
|
|
0.17855648984733D-02 -.17231321673544D-02 -.71054401306075D-03
|
|
0.11059101251030D-02 0.17927674303965D-02 -.20317607775562D-02
|
|
0.18424657665168D-02 -.18865700931971D-03 -.21175624310703D-03
|
|
0.25021477384540D-02 -.74007326530714D-03 -.81071249684365D-03
|
|
0.68580011156405D-03 -.75656859860482D-03 -.91539138786293D-03
|
|
0.16370879901610D-04 0.42063799685533D-03 -.17423801337879D-02
|
|
0.46255494211205D-03 0.74103789910495D-03 -.10333526987415D-02
|
|
-.43957288523803D-03 0.22189726987313D-03 -.15113433394733D-02
|
|
0.32374430927197D-02 0.32105152591464D-02 -.11141412688566D-02
|
|
-.10468283111850D-02 0.45235743829187D-02 -.95415484466836D-03
|
|
-.12466448261123D-02 0.21497179098100D-02 0.74507029099580D-03
|
|
0.56713845062186D-03 0.18209251136098D-02 0.30085768943737D-03
|
|
0.26506611177201D-03 0.26724827619419D-02 0.78148742741621D-04
|
|
0.12700664989622D-03 -.12014450028806D-03 0.22632466672028D-02
|
|
-.28309434700442D-02 -.39366007642299D-03 0.38434013474655D-03
|
|
-.30443948016973D-02 0.17617970135068D-02 -.45456981812523D-03
|
|
-.12763800650962D-02 0.80916397052014D-03 0.12093872612052D-02
|
|
-.86082756367778D-05 -.15369018160962D-02 0.13731727811734D-02
|
|
-.18190978161057D-02 0.97787584705810D-03 -.61314538941005D-03
|
|
-.12172874545372D-02 0.15934859809292D-04 0.32182650131796D-02
|
|
0.11987382527128D-03 -.96812056280061D-03 -.82247058356496D-03
|
|
0.60269948820298D-03 -.13602633817205D-04 0.12897764934606D-02
|
|
0.11974770274779D-02 -.14121950177415D-02 0.28433537191632D-02
|
|
-.11357019252638D-02 -.82701815528882D-03 0.48998486010869D-02
|
|
-.38502848761464D-02 -.19213269972647D-02 0.20959069125871D-02
|
|
-.14884644340934D-02 -.25064718477352D-02 0.12605045467377D-03
|
|
-.10136595942824D-02 -.11354927484993D-02 0.17072209420588D-02
|
|
-.15680553577850D-02 -.95389038479790D-03 0.16596471397509D-02
|
|
0.12114581355866D-02 -.20722696213118D-02 -.32172980402265D-03
|
|
-.12510525804888D-02 -.26779114497802D-03 -.27165142513319D-02
|
|
-.29302273488508D-02 -.64904304438641D-03 -.14471398945607D-02
|
|
-.61961340975342D-03 -.16330008799837D-02 -.81072501350855D-03
|
|
0.16673526470389D-02 -.63291928279929D-03 -.12301291664556D-02
|
|
-.17421751786616D-02 -.19827033213393D-06 -.83195182366594D-03
|
|
0.65271183193018D-03 -.29851885397802D-02 -.15374141271350D-02
|
|
-.53685338107065D-04 -.44233434814412D-02 -.19156854684373D-03
|
|
-.16482645549661D-02 -.15058863270807D-02 -.38060784692903D-02
|
|
-.51037350138368D-03 0.35936382473584D-03 -.24250312205904D-02
|
|
0.82416459755753D-03 -.70160675334400D-03 -.14290058956442D-02
|
|
0.45141458823779D-03 -.12022046649014D-02 -.21641176730557D-02
|
|
0.22925206052139D-02 0.12170472214662D-02 -.67121897366925D-03
|
|
-.79984004558010D-03 0.26040436536457D-02 -.10116308686171D-02
|
|
-.21026190107261D-02 0.13860222003479D-02 -.21341953432779D-02
|
|
0.91976558687179D-03 0.13359318230575D-02 -.16853177303032D-02
|
|
0.15470157117111D-02 0.16935619147437D-02 0.11908507361921D-02
|
|
-.17699000795898D-02 0.61800072059359D-03 -.88650019998977D-03
|
|
0.17524937825390D-02 0.29876378995574D-02 -.39204301960052D-03
|
|
-.73816699314805D-03 -.31194846623008D-03 0.12352025053631D-02
|
|
0.69254436122606D-03 0.10932412701627D-02 -.27239787569139D-03
|
|
0.14100225165153D-02 0.37455105416490D-04 -.41171442694980D-03
|
|
0.18066710368147D-02 -.25771373063536D-03 0.24507960832987D-02
|
|
0.24875355380726D-02 0.26262359228674D-03 0.19360959826823D-03
|
|
0.80367947138823D-03 0.46509599397105D-03 0.13038883629167D-02
|
|
0.12719488795940D-02 -.15172444367671D-02 0.38247154537636D-02
|
|
0.28327499074979D-03 -.13104183491205D-02 0.62773770853419D-03
|
|
0.36725734753872D-02 0.16256460375423D-02 0.10495333086278D-02
|
|
0.15441292410960D-02 -.18785857350841D-02 0.60439110841953D-03
|
|
0.26632188951864D-02 -.27984190029146D-02 -.66228212312883D-03
|
|
0.12551895954948D-02 0.55712212285504D-04 -.27146778740199D-03
|
|
0.29409840255517D-02 0.13309329053320D-02 0.11913509472374D-02
|
|
0.26876826183905D-02 -.20749867584484D-02 -.13384444899572D-03
|
|
0.86968337846509D-03 -.10363155153738D-02 0.18801056684166D-03
|
|
-.79852176795536D-03 0.79211719925070D-03 0.50979755517597D-03
|
|
-.52237312468048D-03 -.62358291405186D-03 0.50232342471235D-04
|
|
0.77690356157498D-03 -.16618173919497D-03 -.23972974099776D-03
|
|
0.15891707448700D-02 0.80306841402971D-04 0.10015572521500D-02
|
|
0.11732523587006D-02 -.86360885808535D-03 0.12939905885234D-02
|
|
0.23489858428116D-02 -.73443693749230D-03 0.25753978506721D-04
|
|
0.13003974932428D-02 -.30052925889009D-03 0.39987359218001D-03
|
|
0.11637736938192D-02 -.19579206545090D-03 0.45120026983995D-04
|
|
cycle = 15 UFF energy = 0.4050559866 |dE/dxyz| = 0.041567
|
|
-6.03905535816170 -5.26287898565219 -4.90444163305539 c
|
|
-5.37372498265821 -7.15449986794062 -4.30796952307647 h
|
|
-3.86358300576264 -3.94221957102789 -6.26044884260087 c
|
|
-3.79330246440578 -1.28786146856742 -6.39483258900894 n
|
|
-1.55196250460789 -0.68093366410335 -7.74671649909878 c
|
|
-0.45004542803012 -2.86693506908808 -8.55734369466695 c
|
|
-2.13703358694599 -4.98270310383823 -8.07808131781804 n
|
|
-1.23580841438102 -7.62622980707084 -7.79890765629930 c
|
|
-0.79169393834317 -8.26993780230837 -9.75332735007135 h
|
|
-2.80588784185758 -8.90491989254120 -7.24815867655207 h
|
|
1.90429336301412 -3.16903368557844 -10.14929680191587 c
|
|
2.80245427729872 -1.38527533599636 -10.77375975645682 h
|
|
1.42581831448056 -4.27067931383561 -11.86908563411369 h
|
|
3.33356383790372 -4.21777920862196 -9.03292456923288 h
|
|
-0.86883045924413 1.78454350958362 -8.07712011543426 c
|
|
1.19485914664687 2.49495452957450 -9.56060617432174 o
|
|
-6.91994811339324 -3.74089867443515 -2.72526317565414 n
|
|
-6.47921462755572 -1.83191368590739 -2.92658027003370 h
|
|
-8.39518265578708 -5.54106254968910 -6.61155451850954 c
|
|
-9.08428933168604 -3.59328700757282 -7.08345657559614 h
|
|
-10.49490755693082 -6.93093541464494 -5.15538163127857 c
|
|
-9.83612352203074 -8.83139704151014 -4.54661226865952 h
|
|
-12.24615355525101 -7.10591630626473 -6.29555539138271 h
|
|
-11.01863764632078 -5.88002834573487 -3.41039541895731 h
|
|
-7.89083091139590 -6.95896012886039 -9.07539273393131 c
|
|
-7.21526495109818 -8.90560109001145 -8.69117809295084 h
|
|
-6.47707891881615 -5.94076011562103 -10.24620249843692 h
|
|
-9.65827685788706 -7.06733159625407 -10.21154872121973 h
|
|
-1.72535309508517 6.31887127266872 -6.99822491719899 c
|
|
0.21624443799438 6.52724279617268 -7.74318358456392 h
|
|
-1.68883696843741 7.07308052858923 -4.20994640626100 c
|
|
-3.46886698159896 6.03823708558672 -2.53030690953256 n
|
|
-2.90857656500923 7.09067152239644 -0.12252212451691 c
|
|
-0.99616823470971 8.79446749654060 -0.39187186190098 c
|
|
-0.49178284248115 9.22708010805330 -3.06085805761223 n
|
|
2.04341406655635 10.02169889842973 -3.96897525883774 c
|
|
2.13189638642403 12.10135147730166 -3.64658786139926 h
|
|
2.19418010221687 9.88997901499319 -6.05808865683807 h
|
|
0.16953778286736 10.45941722041758 1.61932446367500 c
|
|
-0.75789059048240 10.38532454804657 3.49496186498884 h
|
|
0.09567119988523 12.44850357310230 0.95996323367467 h
|
|
2.17452556944298 9.90256287699825 1.90172885044175 h
|
|
-4.29491765258563 6.40455777878044 1.94449720981618 c
|
|
-3.87546309312061 7.44075986183622 4.33927186950991 o
|
|
-2.66828450136516 3.69666283101804 -7.32837948260439 n
|
|
-3.66845667876468 3.07696651918786 -5.75268104601345 h
|
|
-3.56280820302075 7.97578657900763 -8.54967462016718 c
|
|
-5.51907135954730 7.62681692800819 -7.81417935088586 h
|
|
-3.47053471284054 7.18185112843483 -11.34599823926155 c
|
|
-4.81086024694833 8.29284196837811 -12.51493773553878 h
|
|
-4.01211481605282 5.16266534190702 -11.56924770700800 h
|
|
-1.51803446282549 7.36960847889139 -12.10153500034175 h
|
|
-3.00777103822220 10.80503685171428 -8.37967175690562 c
|
|
-1.07680148170871 11.23259050837424 -9.07677277554645 h
|
|
-3.21166729257489 11.48873579158517 -6.40520222100552 h
|
|
-4.40052783331275 11.87684483519844 -9.53529411997881 h
|
|
-7.81747765519305 3.73158745904370 3.65209173527227 c
|
|
-7.09147753934297 4.44572299030572 5.47933217296881 h
|
|
-7.28655585113461 0.89876798463664 3.53105926994308 c
|
|
-7.07184643764726 -0.31215207160928 1.17711683895120 n
|
|
-6.62608199455686 -2.90915986529841 1.72146388312879 c
|
|
-6.71998663425258 -3.25028315764395 4.27176531598431 c
|
|
-7.66662870370714 -0.96463749414601 5.47107711633381 n
|
|
-7.14249720712722 -0.31416224773210 8.14807102676486 c
|
|
-8.51494729694282 -1.44840396767483 9.27196115900405 h
|
|
-7.71237479538468 1.65542232427032 8.59772710204739 h
|
|
-6.49532086960365 -5.70359767062808 5.72223725096404 c
|
|
-6.39102595559221 -7.43052474459238 4.54393081848397 h
|
|
-8.16209822774427 -5.90135546531263 6.98053509168826 h
|
|
-4.75010329277444 -5.64316121399487 6.88699319154465 h
|
|
-6.32060064776711 -4.59472744013161 -0.20269430199058 c
|
|
-5.74566561582665 -7.14395416539258 0.19670849833358 o
|
|
-6.63131025724312 5.06802982384548 1.49220536107930 n
|
|
-6.44478532752574 3.88524393744629 -0.07259143922220 h
|
|
-10.67071767484207 4.34342098949624 3.43562211760711 c
|
|
-11.32055257006714 3.74929745544043 1.50841457104359 h
|
|
-11.06865818599833 7.21313582912740 3.69678356693578 c
|
|
-13.08335106515741 7.74599922600176 3.45052284232121 h
|
|
-9.98731480781201 8.25809242627351 2.22575060853777 h
|
|
-10.36638433473303 7.88951462594425 5.55891833789646 h
|
|
-12.31470110975379 3.00981888509404 5.40151701107682 c
|
|
-11.74370881838447 3.54567170859201 7.34576029830702 h
|
|
-12.19930709094763 0.92615052043382 5.18126817004304 h
|
|
-14.33292345550258 3.53698530564938 5.12281049022317 h
|
|
-4.48421903739918 -0.78441739036842 9.12755324479582 c
|
|
-2.39501942679798 0.39230994348978 8.14391014402966 c
|
|
-4.22818385720435 -2.30599040323733 11.21431568441408 c
|
|
-0.08448946973399 -0.10597460730972 9.19275653848732 c
|
|
-2.55698875706418 1.64416880674517 6.51169470955818 h
|
|
-1.92462762345979 -2.75335535751879 12.23938508851529 c
|
|
-5.87345623131195 -3.20648560414379 12.07083528123766 h
|
|
2.13597487929436 0.74441767743462 8.34799624217731 c
|
|
0.12180223691454 -1.66214094931108 11.19390539808080 c
|
|
-1.71253766931528 -4.00796394249938 13.85731621293389 h
|
|
4.12699435884318 -0.19012388621473 9.61508626375463 c
|
|
2.32564045699625 1.98577498520190 6.73755428793640 h
|
|
6.86203847908142 0.17775653514773 8.89214860587758 c
|
|
7.23378115994004 2.23585172403427 8.70258031584209 h
|
|
8.06541600254393 -0.50999351786617 10.48233657815815 h
|
|
1.02704046176108 -8.11034005168600 -6.08619269336562 c
|
|
1.00527608960256 -7.61879014358114 -3.53836027377010 c
|
|
3.07402004081841 -9.31916117921255 -7.12898740975139 c
|
|
3.09173117767688 -8.23076189732814 -2.13600152739933 c
|
|
-0.61839437195575 -6.70950963646944 -2.65050843890842 h
|
|
5.11142825690201 -9.92847628320678 -5.70126057804087 c
|
|
3.10501699657540 -9.79556126189022 -9.13508955811230 h
|
|
3.42385243957953 -7.73871839556785 0.31841139681221 c
|
|
5.09695162950199 -9.35482901995037 -3.22272409881771 c
|
|
6.75502342109472 -10.83973640256971 -6.54044851539830 h
|
|
5.71853994110014 -8.39551998973362 1.18617128953531 c
|
|
2.01321706254008 -6.83063915542910 1.48253912859965 h
|
|
4.35603232899775 8.79292259775738 -2.77338073847178 c
|
|
4.74659268955233 6.22995371171563 -2.75211506405038 c
|
|
6.23483740261470 10.37296271515539 -1.91862615898831 c
|
|
6.95274662861113 5.31805123190362 -1.75256721471792 c
|
|
3.31561629374657 4.93627641806614 -3.48109231345828 h
|
|
8.41402222386284 9.43084119675157 -0.95470838504837 c
|
|
6.01133950870333 12.42210899673145 -1.99689937695890 h
|
|
7.55990743798641 2.88108933122157 -1.48811686660033 c
|
|
8.73211764575001 6.90772524639294 -0.86805963391886 c
|
|
9.88387122814372 10.68339580270965 -0.23538384743083 h
|
|
9.79032562592053 2.50955909678058 -0.33137871301744 c
|
|
6.35274399154857 1.35060467528000 -2.10018096953789 h
|
|
10.90697986789943 -0.02971780140054 0.34452671221318 c
|
|
6.73975975532904 -7.79837100686728 3.78716777108595 c
|
|
7.58191368610464 -1.26895763993313 6.51176420506102 c
|
|
6.95847163006756 -3.75940663821872 6.25555585996400 c
|
|
8.90933751396998 -0.10318702277957 4.63528417857007 c
|
|
7.52082189320689 -5.04152855057905 4.08934218231625 c
|
|
5.98796797669905 -4.72502725507367 7.79864093594797 h
|
|
9.49161746229791 -1.36045516878962 2.46291592839573 c
|
|
9.51283881497299 1.85642552333720 4.86412797689222 h
|
|
8.85946581821311 -3.84812648039520 2.23722213296004 c
|
|
9.42273780711311 -4.89687695736438 0.55462953791142 h
|
|
10.99638257647108 -1.20161629697016 -1.39681329688091 h
|
|
12.89952481130053 0.27168719323647 0.96910182564643 h
|
|
8.43305491296538 -9.01030471236584 4.12368459919716 h
|
|
5.30360405553846 -8.35558462327677 5.21390058248603 h
|
|
1.59451549273590 -1.19846084525952 -2.12192559776351 cl
|
|
1.39830936852507 2.67618137481687 1.67227689424110 cl
|
|
-0.17578212512388 -2.38161163162956 2.88329736729250 cl
|
|
3.30496121091397 -2.22376526019687 12.22850657861320 s
|
|
7.71314141954127 -9.90791544487424 -1.13205010508016 s
|
|
11.45754653537340 5.38104987363428 0.46339543854442 s
|
|
2.02959791995682 -0.56756578391901 1.13754686084944 c
|
|
3.98983482565664 -1.04160736775110 1.72220932705442 h
|
|
0.25145472307656D-02 0.34407106910578D-02 -.28405974225769D-03
|
|
0.44921228031062D-03 0.24006694857243D-02 -.40563816831745D-03
|
|
0.17058251476630D-02 -.56377642425834D-02 -.10731711071565D-02
|
|
-.63110160348322D-02 0.16571991851915D-02 -.37900505249545D-02
|
|
-.71912274247908D-02 0.48668204373236D-02 0.15646645828752D-02
|
|
0.58191312224937D-05 -.37581018788470D-02 0.15738109344253D-02
|
|
0.13073416994057D-02 0.10000559977862D-01 -.19681911367497D-02
|
|
0.23912194575729D-02 -.36049059641272D-02 0.12601279331065D-02
|
|
0.55464877071280D-03 0.16886472939746D-02 -.12673104147517D-02
|
|
-.10130670180735D-02 -.12135531474767D-02 -.25770458250700D-02
|
|
0.69017814260179D-03 0.31427536806101D-02 0.54582468982580D-03
|
|
0.36703279010118D-02 -.83712648569960D-03 -.27141276282425D-02
|
|
-.32812177104030D-03 -.15304177089654D-03 -.11503884737365D-02
|
|
0.78847385703562D-03 -.30857691694364D-03 0.31128231320438D-03
|
|
-.84198997765088D-03 0.50454570149797D-02 -.18848686522024D-02
|
|
0.16304667371777D-03 0.24353914834416D-02 -.15135106398673D-02
|
|
-.28142088401160D-02 -.51828801178835D-03 0.42715032664071D-03
|
|
-.33714758114058D-03 -.14074583210177D-02 0.21830844139412D-02
|
|
0.24469187388418D-02 0.12691331160803D-02 0.55946677791573D-03
|
|
-.15317206326446D-03 -.95581201454127D-05 0.56856453153035D-03
|
|
0.15060850836551D-02 0.14046843402709D-02 0.73382602628246D-03
|
|
0.17265279597198D-02 0.10906615783830D-02 0.14428850182978D-02
|
|
-.85619864560887D-03 0.12722312456677D-02 0.22418203685234D-02
|
|
0.13278832294484D-02 0.57906362827958D-03 0.12985735010366D-02
|
|
0.41801595481977D-03 0.13577987625670D-02 0.54572029956018D-03
|
|
-.57336632016362D-03 0.10047124167927D-02 0.89247882661340D-03
|
|
-.60712534444045D-04 0.98109310812278D-03 0.85539513132463D-03
|
|
-.11948805537717D-02 0.12320117520173D-02 0.84470307629185D-04
|
|
-.39369927580725D-03 -.61751402120666D-03 0.38834765386538D-02
|
|
-.24489550498274D-02 -.17187064503123D-02 0.16970195900246D-02
|
|
0.41549875184122D-02 0.42700638582172D-02 -.14172585922580D-02
|
|
-.56284059062926D-02 0.10253469482217D-02 -.47937190358527D-02
|
|
-.51760654636566D-02 -.16296367298910D-02 -.10523162871857D-02
|
|
0.49443371489152D-03 -.40140841677754D-03 -.49638127311299D-02
|
|
-.69011367675074D-02 -.17005181756074D-03 0.56453304409966D-02
|
|
0.18729210364601D-02 0.83029011931309D-03 -.58184644317229D-03
|
|
0.10276364408371D-02 0.94067271269229D-03 0.11075605356958D-02
|
|
0.13196833489519D-03 0.33268601400520D-02 -.11831143264078D-02
|
|
-.91117056331206D-03 -.25358414524276D-02 0.12691546004503D-02
|
|
0.18149601284643D-02 0.28341401611465D-02 0.34099720583128D-02
|
|
-.65513681104768D-03 0.59655640210680D-03 -.81222654466572D-03
|
|
0.22391236663485D-02 0.43423245000566D-03 0.11938452352518D-02
|
|
-.56243962116256D-02 -.23852684589193D-02 0.84159340966699D-03
|
|
-.97985815600104D-03 0.23797787917589D-03 0.33766530651510D-02
|
|
-.15883049023446D-02 -.15432223702440D-02 -.99071148658087D-03
|
|
0.26981209261902D-02 -.10123124816064D-02 -.17608639658288D-02
|
|
0.10487503651627D-02 -.13950360123361D-02 0.28501743091869D-02
|
|
0.23277432633608D-03 -.38216167946094D-03 0.25927105072783D-04
|
|
0.24474162474715D-03 -.10760570263256D-02 0.17563703068664D-02
|
|
-.85349047061458D-03 -.25156807401184D-02 -.41491560388207D-03
|
|
0.80229222470248D-03 -.10621050147037D-02 0.86334902512182D-03
|
|
0.85241172143754D-03 -.17644990152989D-02 0.16533656309887D-02
|
|
-.29877569649075D-03 -.12429073621505D-02 0.11989731509234D-02
|
|
-.48573724434795D-03 -.10900509772133D-02 -.64568934124618D-04
|
|
-.34539240995168D-03 -.12389606996173D-02 0.65658121982157D-03
|
|
-.15899214636913D-02 -.64952933870061D-03 -.27777241286079D-04
|
|
0.14137746415865D-02 -.33338330580261D-02 -.18444910675027D-02
|
|
-.10153687881257D-03 -.12518540515272D-02 -.21437603317430D-02
|
|
-.34329654995892D-03 -.89440637993173D-04 0.45794239854405D-02
|
|
-.53855537711269D-02 0.38583849131900D-02 -.24270241977637D-02
|
|
-.28816530684474D-02 -.60845164284622D-03 -.58035246445367D-02
|
|
0.29921021654864D-03 0.44901713122579D-02 0.10435704045747D-02
|
|
-.13825676845955D-04 -.65091918997905D-02 -.58889682925229D-02
|
|
0.14001116758384D-02 0.42607078715269D-03 0.26371531541333D-02
|
|
-.46443322098157D-03 -.18734663350795D-02 -.69847116957574D-03
|
|
-.30056054836212D-02 0.56928886579817D-04 0.19411475012468D-02
|
|
0.14013670624425D-02 -.74990363124686D-03 -.22817026195188D-02
|
|
0.22615215713538D-03 -.39574365597932D-02 0.28994009808931D-02
|
|
-.12968738494264D-02 -.23872506857024D-04 0.19604897259814D-03
|
|
0.11649278608010D-02 -.92411811233181D-03 0.13857013561098D-02
|
|
-.22920859085226D-02 0.51468034633003D-03 -.46038225637477D-02
|
|
0.52514180958018D-03 -.33898885306077D-02 -.16021705984658D-02
|
|
0.20932617022780D-03 0.20828916575939D-02 -.14321899753448D-02
|
|
0.26024189821821D-02 0.10653075509624D-02 0.87585920770304D-03
|
|
0.22863119300722D-02 -.19823305798354D-02 -.53708178555912D-03
|
|
-.26254486398484D-03 0.45021336192603D-03 0.35203698101502D-04
|
|
0.15301496015630D-02 -.13637761826935D-02 -.70748168734109D-03
|
|
0.86648610877972D-03 0.17139099916256D-02 -.18966966274215D-02
|
|
0.16421939600838D-02 -.96354133310019D-04 -.20924404203916D-03
|
|
0.23675540382409D-02 -.58876342232060D-03 -.50766039365942D-03
|
|
0.81163875093961D-03 -.58874523110711D-03 -.10284615145558D-02
|
|
0.15578631668189D-03 0.49582836503361D-03 -.11397030942518D-02
|
|
0.49951084028551D-03 0.30440886734321D-03 -.10273134096018D-02
|
|
-.80698234022035D-03 0.33982977264687D-03 -.14672837279482D-02
|
|
0.31908973688094D-02 0.30722699020522D-02 -.13072777263702D-02
|
|
-.10135344525535D-02 0.42196251736906D-02 -.95623303723756D-03
|
|
-.93508495369749D-03 0.17242391722084D-02 0.10025912470512D-02
|
|
0.54968561840866D-03 0.16951150912255D-02 0.25057274873019D-03
|
|
0.19133297394337D-03 0.25983770989265D-02 -.13515985313480D-03
|
|
0.16332305180527D-03 -.27706847800520D-03 0.23018977191430D-02
|
|
-.25338837558175D-02 -.46292223524778D-03 0.47843458316731D-03
|
|
-.27485263287637D-02 0.16562848649229D-02 -.46936279274513D-03
|
|
-.11025167281150D-02 0.61144759710623D-03 0.12875667714464D-02
|
|
0.20574726742824D-04 -.15427792853121D-02 0.14328652008234D-02
|
|
-.16448863816989D-02 0.10372460630696D-02 -.74327206489267D-03
|
|
-.10776605790017D-02 0.15134229961651D-03 0.27813788358278D-02
|
|
0.14858317044790D-03 -.87030827475426D-03 -.76810767672215D-03
|
|
0.55810148757761D-03 0.24396719024476D-04 0.11818100163749D-02
|
|
0.11096296305361D-02 -.12925220967434D-02 0.26054272850699D-02
|
|
-.10228556743628D-02 -.68656870431480D-03 0.46331887396305D-02
|
|
-.35696212998402D-02 -.17484356979030D-02 0.19359636221829D-02
|
|
-.11883765735938D-02 -.23594801836281D-02 0.95135891945675D-04
|
|
-.93054642465792D-03 -.10394855230346D-02 0.15685238518592D-02
|
|
-.15243600356739D-02 -.82685538322910D-03 0.15530514256766D-02
|
|
0.12125308119747D-02 -.19571385321943D-02 -.34842504358957D-03
|
|
-.10830894657324D-02 -.26642242062570D-03 -.25183783026425D-02
|
|
-.26952811068952D-02 -.58310293242091D-03 -.12870627788190D-02
|
|
-.49444999324183D-03 -.15338939217087D-02 -.76133406796899D-03
|
|
0.15947077201300D-02 -.61395580084652D-03 -.11627402136343D-02
|
|
-.16543389873315D-02 0.45378209978212D-04 -.70339298429894D-03
|
|
0.55524362582879D-03 -.27108045126269D-02 -.13537910387189D-02
|
|
-.40139857641287D-03 -.45266548666389D-02 -.14598720606004D-03
|
|
-.17479217736095D-02 -.16207102172065D-02 -.36348882724422D-02
|
|
0.25743291156491D-03 0.71793850865893D-03 -.18568835899915D-02
|
|
0.62537482879613D-03 -.78541595352754D-03 -.13718477604340D-02
|
|
0.25513812199847D-04 -.14509127224598D-02 -.21786365660396D-02
|
|
0.24024408038446D-02 0.16052752504370D-02 -.47011376930391D-03
|
|
-.46195389105028D-03 0.26344165820780D-02 -.80309543931250D-03
|
|
-.19760807398037D-02 0.97740405880323D-03 -.19819679224437D-02
|
|
0.11834224431872D-02 0.14138929915733D-02 -.13855063005751D-02
|
|
0.17627791312276D-02 0.18964716330613D-02 0.12557361606671D-02
|
|
-.19489983058095D-02 0.99599723429356D-04 -.94753198563163D-03
|
|
0.13219547924785D-02 0.22962173581568D-02 -.49839668066352D-03
|
|
-.67168927743542D-03 -.37699770814922D-03 0.11242005695546D-02
|
|
0.63364121810923D-03 0.99704217115341D-03 -.21960912775399D-03
|
|
0.12863896478940D-02 0.42889571782049D-04 -.35675389896264D-03
|
|
0.16383224106362D-02 -.24996144902881D-03 0.22745762915798D-02
|
|
0.22925260850688D-02 0.27671191591836D-03 0.17261117707963D-03
|
|
0.72124625178507D-03 0.40674791710641D-03 0.11887911716289D-02
|
|
0.11432984395487D-02 -.14007495354857D-02 0.35456884911374D-02
|
|
0.26231577719236D-03 -.11865663927078D-02 0.56763667671521D-03
|
|
0.33876816830355D-02 0.15393216499967D-02 0.94542860882334D-03
|
|
0.14185338010604D-02 -.17396400012615D-02 0.52754831117557D-03
|
|
0.24513544543686D-02 -.25915048087725D-02 -.64186961650090D-03
|
|
0.11561845997657D-02 0.31053765118379D-04 -.29427717163999D-03
|
|
0.27107740672497D-02 0.11877691523324D-02 0.10929579182746D-02
|
|
0.24715174421544D-02 -.19164568730048D-02 -.11997374002279D-03
|
|
0.78477384395711D-03 -.95806576530515D-03 0.18980568080874D-03
|
|
-.74989120254231D-03 0.68296473526337D-03 0.29069314922668D-03
|
|
-.47602415246554D-03 -.50206666249800D-03 0.57904207598729D-04
|
|
0.58241231385865D-03 -.24230033229806D-03 -.12879187469862D-03
|
|
0.13668697947643D-02 -.17736251833009D-03 0.12159915655801D-02
|
|
0.11683243853670D-02 -.85407619011950D-03 0.10849152510958D-02
|
|
0.26145706392673D-02 0.13141399723938D-03 0.26791106876662D-03
|
|
0.12916149786197D-02 -.20765155866518D-03 0.41140228104004D-03
|
|
0.11237812758850D-02 -.16762987803210D-03 0.55005766630949D-04
|
|
cycle = 16 UFF energy = 0.3964622294 |dE/dxyz| = 0.037742
|
|
-6.04337282942887 -5.29163782927061 -4.86750139799182 c
|
|
-5.33247445626100 -7.15642076367675 -4.23490417648087 h
|
|
-3.89286861763790 -3.96035448505220 -6.26342818825439 c
|
|
-3.79636989405745 -1.30390255409899 -6.36090682637755 n
|
|
-1.58641874789525 -0.69988919599762 -7.76342803688041 c
|
|
-0.51674389358669 -2.88568275417593 -8.61511709579198 c
|
|
-2.20096248169850 -5.00078635074355 -8.11741856656046 n
|
|
-1.25933733458801 -7.62574577002239 -7.80168683839984 c
|
|
-0.86012631743106 -8.31554731043359 -9.75065405726067 h
|
|
-2.79470954394345 -8.91191801034680 -7.17420100639873 h
|
|
1.79088133961696 -3.18668891534684 -10.27590425636301 c
|
|
2.63698012833458 -1.40307761241468 -10.97030764065840 h
|
|
1.27608189865124 -4.33338452509623 -11.95617559110228 h
|
|
3.27402342326406 -4.18488762565336 -9.18254033681233 h
|
|
-0.90293553176028 1.76408935730921 -8.10955770113744 c
|
|
1.14246571922326 2.46046559132080 -9.62471807517191 o
|
|
-6.94324389236555 -3.74263886952678 -2.71077512461417 n
|
|
-6.47638940113294 -1.83931015669279 -2.90782568978151 h
|
|
-8.40160154705344 -5.66756242977325 -6.55915100006800 c
|
|
-9.14977540469208 -3.74710258395426 -7.05664700130329 h
|
|
-10.45194050180429 -7.09974938519740 -5.07279435787026 c
|
|
-9.73728148519509 -8.97539850469225 -4.44602623659272 h
|
|
-12.20264711080242 -7.34162458601317 -6.20382394403156 h
|
|
-10.99531089034510 -6.04175128010508 -3.33851937098345 h
|
|
-7.87338056288919 -7.11095357316421 -9.00559595115666 c
|
|
-7.13513770586247 -9.03125170099799 -8.59792496663402 h
|
|
-6.50444691169065 -6.06841198195775 -10.20865407660813 h
|
|
-9.64608317925083 -7.29487082467092 -10.12544947356420 h
|
|
-1.70192597309633 6.30271644790034 -7.01884382492679 c
|
|
0.26293636880516 6.46643174830276 -7.71830098558424 h
|
|
-1.70334659928275 7.08121517923620 -4.23196023557197 c
|
|
-3.45884251447131 6.01886591297240 -2.54041820028846 n
|
|
-2.92918172753074 7.11376313207504 -0.14442862403514 c
|
|
-1.04665615915097 8.84770281952407 -0.42547406428552 c
|
|
-0.52674486182242 9.25609750686428 -3.09575242368530 n
|
|
2.02882313112559 10.01698923735700 -3.97453912314435 c
|
|
2.11772894930674 12.10685591120951 -3.72248577801223 h
|
|
2.22947071896925 9.81327640157321 -6.05393386790202 h
|
|
0.06972185119656 10.56612820486922 1.56921778451481 c
|
|
-0.92811595356282 10.56825648010789 3.41127113070496 h
|
|
0.04422156125510 12.53477545744127 0.84373050944866 h
|
|
2.05628614753299 9.99118262897391 1.93985262562484 h
|
|
-4.31573539708565 6.44181887973987 1.92745847342325 c
|
|
-3.90648253484485 7.51428012064532 4.30763379290005 o
|
|
-2.68489235896807 3.69274912410758 -7.35121194667675 n
|
|
-3.69223946126205 3.07971712012341 -5.77717245014181 h
|
|
-3.46168197075168 7.99125852201215 -8.63334662715814 c
|
|
-5.44630216911535 7.68031633342834 -7.95594298111570 h
|
|
-3.29805596697754 7.19002912035516 -11.42505372667950 c
|
|
-4.58414787655414 8.32361992075564 -12.63488779338811 h
|
|
-3.86463931120435 5.17918417476294 -11.66015468669105 h
|
|
-1.32107681500861 7.34828307934077 -12.12536679050481 h
|
|
-2.86117676501993 10.81319771112341 -8.46058620639804 c
|
|
-0.90077430764371 11.20496462623855 -9.09790328332851 h
|
|
-3.11997712551590 11.51467808390576 -6.49845895897203 h
|
|
-4.19490555132880 11.90476502083109 -9.66819648601540 h
|
|
-7.80342401716596 3.75696691023729 3.68515159458879 c
|
|
-7.01406223905311 4.45011779544978 5.49596415132163 h
|
|
-7.32796309259169 0.90983978830061 3.55271105783826 c
|
|
-7.08437390325460 -0.29874048783784 1.19894707482918 n
|
|
-6.69079000169378 -2.90272574128475 1.74486029000368 c
|
|
-6.82731481450231 -3.24776807691245 4.29156658098171 c
|
|
-7.74751901576659 -0.95036997820173 5.49174278480710 n
|
|
-7.14926579912976 -0.30920059436654 8.15614066827102 c
|
|
-8.54333515861485 -1.38114646044186 9.31541468633927 h
|
|
-7.63021229931733 1.68395976596197 8.60838671751976 h
|
|
-6.67295201437721 -5.71169570229288 5.73345495397273 c
|
|
-6.69102595559221 -7.43892554929762 4.54677294333020 h
|
|
-8.31016502283877 -5.83636651454787 7.04162127680279 h
|
|
-4.88907379845312 -5.73403668373612 6.84307648889147 h
|
|
-6.38914697015409 -4.59506955219104 -0.17452287936719 c
|
|
-5.85863742011241 -7.15115149074598 0.24068189161369 o
|
|
-6.64300345934873 5.07719930386822 1.49735083686596 n
|
|
-6.45421838063208 3.88533548989077 -0.06026951022572 h
|
|
-10.65201581665821 4.42860330386697 3.55661047695912 c
|
|
-11.36499264885534 3.87138842623549 1.63941598562792 h
|
|
-10.98806255710122 7.30200776956378 3.86796331501489 c
|
|
-12.99958713946484 7.87347969762074 3.67921255477626 h
|
|
-9.92107261369977 8.34630891008176 2.38640949983864 h
|
|
-10.23309405348952 7.93977758090867 5.72446967326601 h
|
|
-12.27147332785724 3.10456223283123 5.55192535611520 c
|
|
-11.63342624821618 3.59779208864864 7.48826241052847 h
|
|
-12.21575051898150 1.02135781086427 5.29814291327763 h
|
|
-14.28508718333550 3.68316662449888 5.34144344885905 h
|
|
-4.49151832411984 -0.87428841204951 9.08428523721543 c
|
|
-2.39773774659401 0.30521935157743 8.11669777375844 c
|
|
-4.23539323519083 -2.46515910597518 11.11947757784518 c
|
|
-0.08833649139761 -0.22659206642675 9.14767743303181 c
|
|
-2.55954939284990 1.60305693248221 6.52031795249737 h
|
|
-1.93023723372256 -2.95387730330968 12.12237898049663 c
|
|
-5.88243861555817 -3.37681515062227 11.95863438459196 h
|
|
2.12992367706871 0.65866793171778 8.33500073405718 c
|
|
0.11699236149357 -1.83589850477911 11.10680702878919 c
|
|
-1.71895604755949 -4.25001882208823 13.70725875903475 h
|
|
4.11795333810672 -0.28802875711164 9.59502737258617 c
|
|
2.32133193289222 1.94476385933575 6.75744494699976 h
|
|
6.84961630766077 0.12213790432557 8.89425696599417 c
|
|
7.19589810214653 2.18662911028421 8.72218623555135 h
|
|
8.05361295278581 -0.56545803740224 10.48238554429813 h
|
|
1.05176683916262 -8.03803792161524 -6.13759197345539 c
|
|
1.05022973716363 -7.55833369391550 -3.58864912266781 c
|
|
3.11589245517838 -9.18770529888713 -7.21329874326101 c
|
|
3.15559291903605 -8.15163558041042 -2.20967912205222 c
|
|
-0.58225615443918 -6.68816751487599 -2.67806596346743 h
|
|
5.17752019138610 -9.77112891688704 -5.80961776972884 c
|
|
3.13581563140282 -9.64784593804054 -9.22250274399649 h
|
|
3.48878672846747 -7.69924473313355 0.25148115737771 c
|
|
5.17038230795920 -9.23103541393520 -3.32356468879252 c
|
|
6.82857583671659 -10.64745442294193 -6.67032519499034 h
|
|
5.78844322306793 -8.35602420020168 1.10122554508623 c
|
|
2.07227395462449 -6.82600263688911 1.43794869530967 h
|
|
4.30612504210434 8.81505491865401 -2.69039215125018 c
|
|
4.72688976813820 6.25774670098220 -2.69020176427418 c
|
|
6.13331767687975 10.40700133460655 -1.74812002498863 c
|
|
6.92162522704486 5.36004732692888 -1.65777858187542 c
|
|
3.33247497469587 4.95717340605297 -3.47789050570723 h
|
|
8.29961434636349 9.47831892020880 -0.74288825574239 c
|
|
5.88299493757452 12.45314436204651 -1.79905460043726 h
|
|
7.56603065691148 2.92818962323991 -1.44429409879325 c
|
|
8.65590297965220 6.95876712029210 -0.70121318184925 c
|
|
9.73439379861218 10.73816731626767 0.03235883193862 h
|
|
9.78683417834586 2.56917968123580 -0.26885498828838 c
|
|
6.39642942810196 1.38958833129768 -2.11405195647782 h
|
|
10.92562374279163 0.03291658327299 0.36538596419209 c
|
|
6.80262762272767 -7.79563009733799 3.70936318460409 c
|
|
7.59001713375328 -1.29448636917308 6.50467885948919 c
|
|
6.98330048195985 -3.78520887663096 6.21833198315571 c
|
|
8.91383352253301 -0.09914931115331 4.64638262758509 c
|
|
7.56440185500068 -5.03944230277736 4.04284113041021 c
|
|
6.00901463558267 -4.77379184506290 7.74288344357742 h
|
|
9.51500640218488 -1.32921058976478 2.46413702450658 c
|
|
9.49560744464876 1.86341160030095 4.89696826042181 h
|
|
8.89896973337076 -3.81631968261661 2.20785668376127 c
|
|
9.47027409372718 -4.83885477901854 0.51318632801769 h
|
|
11.01782819871809 -1.11484192844763 -1.39211412044220 h
|
|
12.91536874453002 0.33875737940633 0.99236694843641 h
|
|
8.50152997753432 -9.00171487915520 4.03100364017993 h
|
|
5.36648903356093 -8.37850922032492 5.12641442923572 h
|
|
1.64363339477331 -1.13221686423325 -2.16566564673479 cl
|
|
1.35780718651237 2.67962079032708 1.69385522925962 cl
|
|
-0.23062469962918 -2.40339412703258 2.78374759695931 cl
|
|
3.29716280439017 -2.40639639627854 12.14251220244459 s
|
|
7.79827236870851 -9.79423791251941 -1.25198268233116 s
|
|
11.38464771556839 5.44842208611095 0.63955144918259 s
|
|
2.00687589396289 -0.55375561569899 1.11419565758888 c
|
|
3.95641297893981 -1.03284607418366 1.73181427584941 h
|
|
0.23741649143227D-02 0.32130618499027D-02 -.13304208946129D-03
|
|
0.49056074197991D-03 0.18285938029805D-02 -.31103146597438D-03
|
|
0.17209878195214D-02 -.50201783838960D-02 -.78299192549539D-03
|
|
-.60238919354334D-02 0.16729977516579D-02 -.30830553664398D-02
|
|
-.63056312222823D-02 0.43480348219577D-02 0.13455680611353D-02
|
|
-.46017377659860D-06 -.34429792598437D-02 0.15253002955142D-02
|
|
0.11673784421197D-02 0.90221124162519D-02 -.21560865569590D-02
|
|
0.19738329207161D-02 -.30549761618244D-02 0.11541304129146D-02
|
|
0.31457166868810D-03 0.15232101641005D-02 -.14815216675320D-02
|
|
-.12465429198138D-02 -.13931692262529D-02 -.21356626467812D-02
|
|
0.55953544957570D-03 0.26666139848797D-02 0.43159373932398D-03
|
|
0.35571772722794D-02 -.39727255853861D-03 -.25919604221233D-02
|
|
-.44031256383879D-03 -.26739098374015D-03 -.13007743019530D-02
|
|
0.96708561317998D-03 -.45127134408922D-03 0.55945449478604D-03
|
|
-.76023898174855D-03 0.43819893961443D-02 -.15900742896048D-02
|
|
0.22202460222722D-03 0.22274981576810D-02 -.14205237929350D-02
|
|
-.24174884979263D-02 -.19075072792472D-03 0.39484041652585D-03
|
|
-.27507338918582D-03 -.11491411201556D-02 0.18383990759395D-02
|
|
0.21370122688705D-02 0.10437677467691D-02 0.27992334903888D-03
|
|
-.24884468140164D-03 0.31672753272034D-03 0.39080388678237D-03
|
|
0.12513909761100D-02 0.12381430575288D-02 0.73476921619732D-03
|
|
0.15984980208348D-02 0.67750295837805D-03 0.13471487973801D-02
|
|
-.10269913582023D-02 0.10689561812393D-02 0.18073304433974D-02
|
|
0.11448926936923D-02 0.53560205165043D-03 0.11596294374093D-02
|
|
0.38368974153306D-03 0.12771468127703D-02 0.64384359998672D-03
|
|
-.35970553568273D-03 0.54460021582015D-03 0.86654024346778D-03
|
|
0.12500434928914D-03 0.10410219095967D-02 0.63980304795245D-03
|
|
-.13987403792893D-02 0.10447775240174D-02 -.15587937633220D-03
|
|
-.29712538303471D-03 -.73734812614185D-03 0.36737857800046D-02
|
|
-.18287594296023D-02 -.14389057390269D-02 0.14038308154090D-02
|
|
0.38136099615404D-02 0.37136207699726D-02 -.11111347795939D-02
|
|
-.52266960331630D-02 0.63494260834889D-03 -.44146211940834D-02
|
|
-.45905016538839D-02 -.14117685345269D-02 -.89533083115882D-03
|
|
0.55778483989750D-03 -.38418582833311D-03 -.44078595126994D-02
|
|
-.62579469169872D-02 -.42950181411457D-04 0.50984927180070D-02
|
|
0.13925807514054D-02 0.52830062828639D-03 -.54716897652394D-03
|
|
0.55412482615004D-03 0.12073635805123D-02 0.90714694864098D-03
|
|
0.16786696694848D-03 0.28830166016472D-02 -.15775254177199D-02
|
|
-.82469495363803D-03 -.22704876845565D-02 0.82668908732367D-03
|
|
0.13506823232983D-02 0.25697172987911D-02 0.37468499590696D-02
|
|
-.68686677440730D-03 0.97354978694738D-03 -.93938388240994D-03
|
|
0.25240496029540D-02 0.13372295412204D-03 0.10998017543988D-02
|
|
-.48792341075624D-02 -.20948017662910D-02 0.71070706528807D-03
|
|
-.88033334035870D-03 0.22902535121623D-03 0.31104758505811D-02
|
|
-.15106623814952D-02 -.15369144161722D-02 -.68822819975017D-03
|
|
0.23608167374877D-02 -.88064652058477D-03 -.15434358946578D-02
|
|
0.89681096390707D-03 -.10045470327150D-02 0.24647169798095D-02
|
|
-.18190205062007D-03 -.37752159004534D-03 0.16550430752005D-03
|
|
0.18403673229263D-03 -.10167960059093D-02 0.14850337249773D-02
|
|
-.96434593175696D-03 -.20222696800576D-02 -.58885903863200D-03
|
|
0.66181621409306D-03 -.97583165800470D-03 0.75267621232093D-03
|
|
0.10543554616892D-02 -.15059325489506D-02 0.13222614882571D-02
|
|
-.26021063174732D-03 -.12646636649292D-02 0.10945655296379D-02
|
|
-.38550095246821D-04 -.88297543007129D-03 -.17552446132470D-03
|
|
-.35940758659198D-03 -.10594513765713D-02 0.83093710707803D-03
|
|
-.16863945919472D-02 -.32415678207136D-03 -.28383953969642D-03
|
|
0.15054569515308D-02 -.30047599372887D-02 -.17564685711722D-02
|
|
0.24140881083374D-04 -.98562840927982D-03 -.15735176535950D-02
|
|
-.47090133113152D-04 -.19769609362956D-03 0.40546954022190D-02
|
|
-.48257329070418D-02 0.36877973450865D-02 -.24044323868483D-02
|
|
-.25748618662308D-02 -.60092386631581D-03 -.51179213172219D-02
|
|
0.38562221051286D-03 0.40101081036225D-02 0.10331838498646D-02
|
|
-.30282118998499D-03 -.61070716480144D-02 -.55637252799539D-02
|
|
0.12280228335533D-02 0.55965792512557D-03 0.22164435989880D-02
|
|
-.94902989359082D-03 -.17539174489494D-02 -.64938192156330D-03
|
|
-.27616876511717D-02 0.58770735201938D-03 0.19055728442047D-02
|
|
0.10898886774333D-02 -.22093573738295D-03 -.20305775564934D-02
|
|
0.23226851953350D-03 -.43840858485847D-02 0.21013537621338D-02
|
|
-.16939041587336D-02 0.18005782878307D-04 0.45869968857415D-03
|
|
0.17404378689082D-02 -.72820456837784D-03 0.15938086428763D-02
|
|
-.20079608724992D-02 0.50184486984365D-03 -.39511036386031D-02
|
|
0.52237711756840D-03 -.31644069996001D-02 -.13959793476928D-02
|
|
0.32376926996601D-03 0.16842837851811D-02 -.15106116591108D-02
|
|
0.22639853510325D-02 0.91455244279537D-03 0.75748552575378D-03
|
|
0.17907948458444D-02 -.18748809389835D-02 -.34048201286520D-03
|
|
-.38616974291312D-03 0.25562585131005D-03 -.31593911411125D-03
|
|
0.13671576856516D-02 -.10371032637433D-02 -.66553697780051D-03
|
|
0.43753485468384D-03 0.16109884989583D-02 -.16890520950506D-02
|
|
0.14335499689812D-02 -.63795317765959D-04 -.19807985377980D-03
|
|
0.21752223547956D-02 -.39674856990036D-03 -.16115413286792D-03
|
|
0.88014445378068D-03 -.42953093727433D-03 -.10561713228863D-02
|
|
0.28715397472744D-03 0.55509126075824D-03 -.58549477229127D-03
|
|
0.47644546892879D-03 -.61391682671236D-04 -.10042932768661D-02
|
|
-.12020525179331D-02 0.42784474802098D-03 -.13333299912464D-02
|
|
0.30967987949669D-02 0.28361741720728D-02 -.14258439370220D-02
|
|
-.93627950747135D-03 0.37678457005180D-02 -.90473777679450D-03
|
|
-.58231270131853D-03 0.12242235049525D-02 0.12150610790220D-02
|
|
0.49146469848018D-03 0.14971598582106D-02 0.21020748892877D-03
|
|
0.11226557025711D-03 0.24413272461538D-02 -.33250031497004D-03
|
|
0.19364116396967D-03 -.43935392607767D-03 0.22690712129237D-02
|
|
-.21561733970182D-02 -.52257759838698D-03 0.53830880509906D-03
|
|
-.23404903316342D-02 0.14953531374817D-02 -.45869960798546D-03
|
|
-.90405971803655D-03 0.38578274928310D-03 0.13226000070479D-02
|
|
0.47114605014875D-04 -.14934629967275D-02 0.14311027684922D-02
|
|
-.14387890998972D-02 0.10871778087803D-02 -.85836832775697D-03
|
|
-.89005585390709D-03 0.29012497602443D-03 0.22597148082767D-02
|
|
0.19763107854039D-03 -.73427731309251D-03 -.67464628098342D-03
|
|
0.50088593821057D-03 0.90598098502344D-04 0.10371361676044D-02
|
|
0.98585775189144D-03 -.11292726867460D-02 0.22850138993307D-02
|
|
-.86894990849671D-03 -.46766191397222D-03 0.43222156069107D-02
|
|
-.31973522455784D-02 -.15153521518427D-02 0.17179561135903D-02
|
|
-.73331831396132D-03 -.21681679016808D-02 0.55106823110375D-04
|
|
-.81104593664233D-03 -.90955100877290D-03 0.13915213612766D-02
|
|
-.14889859347253D-02 -.64814577886651D-03 0.14151259881893D-02
|
|
0.12525609946371D-02 -.18130018118348D-02 -.37825101861714D-03
|
|
-.84217456935793D-03 -.26199629860594D-03 -.22471455555826D-02
|
|
-.23771945198939D-02 -.49470511451434D-03 -.10672663113674D-02
|
|
-.29244391134510D-03 -.14129287908778D-02 -.70141831111784D-03
|
|
0.15147241641434D-02 -.59747244985384D-03 -.10755199524674D-02
|
|
-.15542770425288D-02 0.11045026204323D-03 -.51848517574686D-03
|
|
0.41267824526806D-03 -.23375529866020D-02 -.10908491652824D-02
|
|
-.55689047446977D-03 -.43915477569365D-02 -.93597551863511D-04
|
|
-.16882229093230D-02 -.15434919847803D-02 -.32898040479208D-02
|
|
0.75750789653916D-03 0.88894934025326D-03 -.13167093254725D-02
|
|
0.47699504492400D-03 -.74476196307899D-03 -.12377434592333D-02
|
|
-.25110919254354D-03 -.15059886139815D-02 -.20577736356332D-02
|
|
0.23577611954410D-02 0.17488498632661D-02 -.27806288358294D-03
|
|
-.21782601951375D-03 0.24642568417313D-02 -.59455109762385D-03
|
|
-.17401926266451D-02 0.65037198191270D-03 -.17497273143075D-02
|
|
0.12900263623429D-02 0.13978222796182D-02 -.10864492252762D-02
|
|
0.17820208564019D-02 0.18911616750064D-02 0.12226257927018D-02
|
|
-.19554284280038D-02 -.25819484475446D-03 -.94886406676782D-03
|
|
0.97326431767622D-03 0.16931813198925D-02 -.54433108603578D-03
|
|
-.55746424347737D-03 -.40098264058893D-03 0.96710091667012D-03
|
|
0.55248385670950D-03 0.85503199936958D-03 -.15373401362830D-03
|
|
0.11169157735152D-02 0.55518000055971D-04 -.27318734924293D-03
|
|
0.14050712623682D-02 -.24835473993441D-03 0.20470507787619D-02
|
|
0.20316861877919D-02 0.30820007127772D-03 0.14936539592634D-03
|
|
0.60579933935584D-03 0.31153076933954D-03 0.10283524232581D-02
|
|
0.96383825941684D-03 -.12535927810403D-02 0.31762906703312D-02
|
|
0.23971934333949D-03 -.10160714352482D-02 0.46096548693675D-03
|
|
0.30011248958593D-02 0.14308810831679D-02 0.82168845275241D-03
|
|
0.12558918709222D-02 -.15587767823516D-02 0.40823616400859D-03
|
|
0.21674742628266D-02 -.23153101482922D-02 -.62329919947531D-03
|
|
0.10224526545336D-02 -.21130833014035D-05 -.31038686382314D-03
|
|
0.23906406902157D-02 0.10282473187714D-02 0.95255540433693D-03
|
|
0.21801510818539D-02 -.17059395827780D-02 -.10274644349351D-03
|
|
0.65726777821879D-03 -.85782912744500D-03 0.20637547745861D-03
|
|
-.68668731508868D-03 0.53753999055165D-03 -.38257804687731D-04
|
|
-.41737103628421D-03 -.34902044486244D-03 0.72154359704136D-04
|
|
0.29539368619617D-03 -.35824122393611D-03 0.30606854874695D-04
|
|
0.10715268435934D-02 -.43845799018976D-03 0.13836281087939D-02
|
|
0.11826297848029D-02 -.85404673924167D-03 0.77085140131011D-03
|
|
0.26000631690590D-02 0.70163833807341D-03 0.42142700473447D-03
|
|
0.12734621672185D-02 -.55638575271328D-04 0.44658433885797D-03
|
|
0.10868519193776D-02 -.13431748093605D-03 0.81927293713565D-04
|
|
cycle = 17 UFF energy = 0.3893247183 |dE/dxyz| = 0.034216
|
|
-6.05078752897661 -5.31896966438913 -4.83555977897168 c
|
|
-5.30215470438135 -7.15853258952379 -4.16961502549193 h
|
|
-3.92060773051643 -3.98099315119002 -6.26619508246456 c
|
|
-3.79344421253004 -1.32353997155248 -6.32816345386774 n
|
|
-1.61300181878287 -0.72390574201257 -7.77643919497075 c
|
|
-0.57787202965145 -2.90957854499529 -8.66755818349060 c
|
|
-2.25928302824234 -5.02360974610233 -8.15013516731076 n
|
|
-1.27893824634332 -7.62934622572324 -7.79870219768968 c
|
|
-0.92090985763201 -8.36541789445826 -9.73916386780147 h
|
|
-2.77920289643817 -8.91948183285983 -7.09773060300793 h
|
|
1.68198692525535 -3.20933821832383 -10.39380330493562 c
|
|
2.45267836382664 -1.42742289406674 -11.17972401953407 h
|
|
1.14241496410572 -4.42449838787976 -12.01899231873876 h
|
|
3.22732071512209 -4.13079997195276 -9.31604323345756 h
|
|
-0.92480005559441 1.73804440661253 -8.13250062445314 c
|
|
1.10958848044503 2.42102550147346 -9.66817539831586 o
|
|
-6.96841046249035 -3.74511619273406 -2.70021845582663 n
|
|
-6.47409275483797 -1.84802504183441 -2.89167293179548 h
|
|
-8.40719640219823 -5.77939668088778 -6.51490825347263 c
|
|
-9.19849907450751 -3.88426357363772 -7.04377132646492 h
|
|
-10.42213968552520 -7.23287581793900 -5.00082611918504 c
|
|
-9.66570454410232 -9.08270599204864 -4.34408586765118 h
|
|
-12.16654703994651 -7.53696580412199 -6.12833266701238 h
|
|
-10.98786696453561 -6.15680729414283 -3.28517715542754 h
|
|
-7.85782052668931 -7.25715333304819 -8.93854280117979 c
|
|
-7.07377848352205 -9.15349216811018 -8.50122476820349 h
|
|
-6.52302969357442 -6.20606428826528 -10.17206030851977 h
|
|
-9.63116066936450 -7.50548840829339 -10.04563982813356 h
|
|
-1.67413126611525 6.28298998834166 -7.03723768292196 c
|
|
0.30855879322153 6.40804211073666 -7.69813368046214 h
|
|
-1.70924140835869 7.08945556680344 -4.25372294911470 c
|
|
-3.43855434460490 6.00204722688526 -2.54847095810628 n
|
|
-2.94273646385534 7.14229665714843 -0.16665017155383 c
|
|
-1.09389730763168 8.90831678463235 -0.46234403131175 c
|
|
-0.55593027552522 9.28797174157626 -3.13396454369027 n
|
|
2.01959780095177 10.01568675570670 -3.98073358113629 c
|
|
2.11374172477073 12.11222338459891 -3.79158421499625 h
|
|
2.26680085597833 9.74629729263183 -6.04775249072061 h
|
|
-0.03097282408795 10.68176365068555 1.51340563724920 c
|
|
-1.10589147721699 10.76243741386955 3.31180167864401 h
|
|
-0.00159015065958 12.62623855954323 0.72191547524799 h
|
|
1.93197468628238 10.09075281476710 1.97984542875046 h
|
|
-4.32891778859477 6.48338150451487 1.90997556243520 c
|
|
-3.93460934649415 7.59533360977564 4.27424419011267 o
|
|
-2.68935924253225 3.68232255086561 -7.36473296684987 n
|
|
-3.69845207523427 3.07590084652242 -5.78888300959790 h
|
|
-3.36792631671488 7.99206898432200 -8.70720499242505 c
|
|
-5.37256758075596 7.72238087377133 -8.07074593430208 h
|
|
-3.15780516277697 7.16861048754883 -11.48969907419045 c
|
|
-4.39338046318118 8.32213524783528 -12.73453070292248 h
|
|
-3.75834027646883 5.16758630343513 -11.72366768188029 h
|
|
-1.16331805924410 7.28677724256024 -12.14977600309052 h
|
|
-2.72081276593765 10.80661510750093 -8.54927422608429 c
|
|
-0.73917017161004 11.15909416189698 -9.14488909745372 h
|
|
-3.01629348208413 11.53641513129693 -6.60281228493067 h
|
|
-4.00401856941434 11.91048757488126 -9.80054912620968 h
|
|
-7.78009511778825 3.78125769953275 3.71468391842107 c
|
|
-6.92966022744448 4.45110774531677 5.50834811291815 h
|
|
-7.36453256855037 0.92022315976641 3.57065252152844 c
|
|
-7.09155368977660 -0.28706910973545 1.21789580926975 n
|
|
-6.75446181660480 -2.89793796933186 1.76372468476075 c
|
|
-6.93595212959338 -3.24678972800883 4.30584960724158 c
|
|
-7.82297264906345 -0.93618809637901 5.50812915215639 n
|
|
-7.15862034668457 -0.31054611604810 8.16073878493910 c
|
|
-8.56717145074135 -1.32920289282553 9.35074308143103 h
|
|
-7.55978076954243 1.69969166937964 8.61600926320762 h
|
|
-6.85608658501771 -5.72037253719426 5.73701053759472 c
|
|
-6.99102595559221 -7.43845507564021 4.54120574651606 h
|
|
-8.46299279276938 -5.77743817060309 7.08838628200575 h
|
|
-5.04331096744903 -5.82790905680630 6.79641864001138 h
|
|
-6.46000765616953 -4.59706340915454 -0.15149793166946 c
|
|
-5.97906729688221 -7.16039005136183 0.27817539964232 o
|
|
-6.64221758150263 5.08400122149897 1.50095933344946 n
|
|
-6.44376437060687 3.88068342643783 -0.04660308106295 h
|
|
-10.61974779250983 4.51408503734619 3.66779514053262 c
|
|
-11.39318440286185 3.98414104684426 1.76545964323101 h
|
|
-10.89147578777995 7.39144043336661 4.00942079020039 c
|
|
-12.89794174012604 8.00016501328795 3.88103196653052 h
|
|
-9.84406743704319 8.42555785754899 2.50717186577521 h
|
|
-10.07832888809146 8.00198754312432 5.85165096528529 h
|
|
-12.21694383016588 3.21224566077738 5.69808324882758 c
|
|
-11.51885558602197 3.67771021682284 7.62157901814876 h
|
|
-12.21932655491291 1.12980347867410 5.42920654544741 h
|
|
-14.22254018123678 3.83761040535761 5.54673700357563 h
|
|
-4.50476614287583 -0.96004148681141 9.04166365645206 c
|
|
-2.40471562731671 0.21609247729182 8.08656637912030 c
|
|
-4.25286485702441 -2.60613322031945 11.03300282056668 c
|
|
-0.09805657006512 -0.34554616940524 9.10382818755723 c
|
|
-2.56306612101627 1.55046346392326 6.52038517245507 h
|
|
-1.94770014997739 -3.13257368979329 12.01716857116070 c
|
|
-5.90364790025479 -3.52183232467554 11.85826903732687 h
|
|
2.11961975502414 0.56650939579452 8.32175670237186 c
|
|
0.10276196967319 -1.99696346806003 11.02784221571095 c
|
|
-1.74029038481986 -4.46125074169524 13.57488557688507 h
|
|
4.10246026518263 -0.38941200599454 9.58015709449291 c
|
|
2.31535237750515 1.88872165511268 6.77272349882083 h
|
|
6.83183299526708 0.05901304448804 8.90569688788646 c
|
|
7.15635457060019 2.12919649943656 8.75641337483868 h
|
|
8.03338091621010 -0.63369142808168 10.49190849104020 h
|
|
1.07602282755802 -7.97161800614573 -6.18340652921023 c
|
|
1.09628386044490 -7.50088883702194 -3.63418929911840 c
|
|
3.15348862468548 -9.06500492790447 -7.29139657155598 c
|
|
3.22053435637555 -8.07474296375804 -2.27924039169398 c
|
|
-0.54291223356372 -6.66791905580113 -2.70140972421267 h
|
|
5.23925511092003 -9.62145086358360 -5.91233625359270 c
|
|
3.16003282903122 -9.51162703835335 -9.30291557562387 h
|
|
3.55755650771713 -7.65940728663990 0.18710724475582 c
|
|
5.24257425278062 -9.11138375368963 -3.41992610894776 c
|
|
6.89584195254219 -10.46451955274192 -6.79443211868729 h
|
|
5.86262914575434 -8.31563193289334 1.01767327760773 c
|
|
2.13671718279819 -6.82007884458587 1.39530069168137 h
|
|
4.26009499741667 8.83776412225994 -2.61517016211619 c
|
|
4.70699731254061 6.28598751141915 -2.62591072558186 c
|
|
6.03875556447893 10.43984817937917 -1.60005550068927 c
|
|
6.89035538831587 5.40246821510064 -1.56200647449714 c
|
|
3.34681640789650 4.97907526277548 -3.46237940985718 h
|
|
8.19170764777310 9.52418454214957 -0.55482409892425 c
|
|
5.76434735620374 12.48239805497980 -1.63326916053541 h
|
|
7.56953531475861 2.97767216073876 -1.38861388490511 c
|
|
8.58283040816822 7.00931740534081 -0.54592803249795 c
|
|
9.59399586762190 10.79075896821714 0.26648993024055 h
|
|
9.78223677388805 2.63254991259487 -0.19723644279223 c
|
|
6.43498735458386 1.43218010390527 -2.10652902742868 h
|
|
10.94488411065023 0.10165930950367 0.39964062022676 c
|
|
6.87135549353287 -7.79308508730594 3.63224210099391 c
|
|
7.59404722413089 -1.32314133850155 6.50524977000471 c
|
|
7.00661774455209 -3.81388007261925 6.18561763934247 c
|
|
8.91411781343746 -0.09507163923812 4.66757378201021 c
|
|
7.60940894519604 -5.03717801737408 4.00030043792729 c
|
|
6.02888231041463 -4.82769147874530 7.68989373473078 h
|
|
9.53697980199454 -1.29474263270349 2.47498069881027 c
|
|
9.47264566397827 1.87007129492047 4.94258781629368 h
|
|
8.93981857683417 -3.78130372460985 2.18509474611977 c
|
|
9.52169248733508 -4.77555113088157 0.47836073688439 h
|
|
11.04663397046512 -1.02158192834965 -1.37339894260889 h
|
|
12.92981343534751 0.41506073712660 1.03408311997008 h
|
|
8.57829290272269 -8.99050879411998 3.93619263571363 h
|
|
5.43779860635045 -8.40614156150054 5.03976762078038 h
|
|
1.68778366658555 -1.07309652739282 -2.20276031444904 cl
|
|
1.31041658595314 2.67610283370555 1.71639631178850 cl
|
|
-0.28279745792722 -2.43132782384047 2.68898893474096 cl
|
|
3.27867566818038 -2.57608553750605 12.06932674159477 s
|
|
7.88396254247308 -9.68233902310044 -1.36907140920599 s
|
|
11.31524561480177 5.51685011760640 0.80518611485706 s
|
|
1.98123492775814 -0.54566640560602 1.09403698917254 c
|
|
3.92035221109362 -1.02808019072266 1.74275981837382 h
|
|
0.21614876500650D-02 0.29507196215864D-02 -.20564788877382D-04
|
|
0.50784287263051D-03 0.13744070392635D-02 -.24276577839835D-03
|
|
0.16831346006941D-02 -.44760881065262D-02 -.59153086964656D-03
|
|
-.56210918195973D-02 0.17064850490269D-02 -.24412573432475D-02
|
|
-.54853308428256D-02 0.38442090533489D-02 0.11352645337810D-02
|
|
0.12444661547196D-04 -.31599907489409D-02 0.14707437331020D-02
|
|
0.10038809443604D-02 0.80532979831425D-02 -.22170154263550D-02
|
|
0.15961007064009D-02 -.25528367227302D-02 0.10330425868797D-02
|
|
0.11060195197561D-03 0.13402442754427D-02 -.16231238124182D-02
|
|
-.13908513319878D-02 -.15176341326536D-02 -.17157800219395D-02
|
|
0.19083674197921D-03 0.21165298905878D-02 0.49083984320182D-03
|
|
0.35990059404713D-02 0.29590010649871D-03 -.26683995090301D-02
|
|
-.65693847781673D-03 -.50994310030062D-03 -.15824599420224D-02
|
|
0.13034931789786D-02 -.67777748509947D-03 0.94584826246761D-03
|
|
-.66418490607255D-03 0.37739891983422D-02 -.13559791886704D-02
|
|
0.18393942661389D-03 0.20909055537954D-02 -.12411359254356D-02
|
|
-.20965338803322D-02 0.46495086695433D-04 0.33537636628786D-03
|
|
-.21314983954474D-03 -.90155246701146D-03 0.15216951733019D-02
|
|
0.18058213501006D-02 0.84833953444378D-03 0.13710742988276D-03
|
|
-.29943238639710D-03 0.50377024862856D-03 0.25636840981639D-03
|
|
0.11174332132957D-02 0.11001293937234D-02 0.66894716348943D-03
|
|
0.14596052527979D-02 0.36359879748301D-03 0.12375432743527D-02
|
|
-.11123397793047D-02 0.87872651234146D-03 0.14114548876043D-02
|
|
0.99224875766680D-03 0.52616850321627D-03 0.10644737462487D-02
|
|
0.34869616277747D-03 0.11513300452921D-02 0.61955457626592D-03
|
|
-.22024100963134D-03 0.24120071129512D-03 0.81137824681338D-03
|
|
0.20367324816314D-03 0.10203366238791D-02 0.48238302132044D-03
|
|
-.14527351054502D-02 0.86633381535008D-03 -.31582359587713D-03
|
|
-.26252910031659D-03 -.83590630046743D-03 0.33313817996469D-02
|
|
-.13557137971769D-02 -.12230019520152D-02 0.11518709572222D-02
|
|
0.34538210707986D-02 0.32223907704057D-02 -.87128056999020D-03
|
|
-.48219069123658D-02 0.23137850677751D-03 -.40710944740041D-02
|
|
-.40458093713415D-02 -.11953110541660D-02 -.73923863786866D-03
|
|
0.64052610122094D-03 -.35376896893364D-03 -.38457306175196D-02
|
|
-.56303434369881D-02 0.84265403821828D-04 0.45479017509919D-02
|
|
0.10283348429226D-02 0.32080851649702D-03 -.51667932990609D-03
|
|
0.20964267650426D-03 0.13531938147432D-02 0.71677812523910D-03
|
|
0.21816516024059D-03 0.24571736231735D-02 -.18146414400069D-02
|
|
-.73953406311546D-03 -.20181731842943D-02 0.35895476114715D-03
|
|
0.84768239907794D-03 0.23756759880512D-02 0.41074266298035D-02
|
|
-.70939846325681D-03 0.13371297075835D-02 -.10923994847405D-02
|
|
0.28378362571344D-02 -.17708302533111D-03 0.10525756163030D-02
|
|
-.41584421843886D-02 -.18113693175878D-02 0.57929666848273D-03
|
|
-.77657297793328D-03 0.22587023072892D-03 0.28749417929746D-02
|
|
-.13903765220457D-02 -.14415244770297D-02 -.46213313032012D-03
|
|
0.20413807343072D-02 -.75479145943034D-03 -.13345378864043D-02
|
|
0.75627038947585D-03 -.74558850233434D-03 0.20818296596590D-02
|
|
-.41832400676998D-03 -.33864501441080D-03 0.24362248674759D-03
|
|
0.17360984841501D-03 -.92612184222060D-03 0.13185960188484D-02
|
|
-.10009993307199D-02 -.15784918199387D-02 -.67908675370609D-03
|
|
0.54654461006863D-03 -.92935536202314D-03 0.67277727488937D-03
|
|
0.11548259101315D-02 -.12862952479032D-02 0.10449239822956D-02
|
|
-.23181122758769D-03 -.11677854121549D-02 0.96171663482806D-03
|
|
0.21530902550616D-03 -.72829037145077D-03 -.24089487043546D-03
|
|
-.37161100503548D-03 -.88611848119838D-03 0.88531273965203D-03
|
|
-.16522141919592D-02 -.83321764431755D-04 -.42006114679280D-03
|
|
0.15431260311650D-02 -.26231339354787D-02 -.16987735539565D-02
|
|
0.13644651347720D-03 -.74880681378564D-03 -.10770464996839D-02
|
|
0.16585262558826D-03 -.34571755934940D-03 0.35605032329108D-02
|
|
-.42583095468532D-02 0.35506815561768D-02 -.23806186416842D-02
|
|
-.22838682980499D-02 -.58466734730979D-03 -.44705877615001D-02
|
|
0.45300938847393D-03 0.35023012042805D-02 0.10037028255857D-02
|
|
-.50734854863428D-03 -.55793379945366D-02 -.51306277170306D-02
|
|
0.10421418474176D-02 0.62011005674455D-03 0.18796956408613D-02
|
|
-.12142028546664D-02 -.15868810737857D-02 -.58166008097937D-03
|
|
-.24735321178228D-02 0.93154746737524D-03 0.18150565248013D-02
|
|
0.79814280547956D-03 0.16241348541966D-03 -.17479592368131D-02
|
|
0.17732384453474D-03 -.46432069362368D-02 0.14307184683822D-02
|
|
-.19417951707597D-02 0.69947518281179D-04 0.63840072787244D-03
|
|
0.21874750155830D-02 -.59389260848557D-03 0.17118817593549D-02
|
|
-.17430929711966D-02 0.50382870703011D-03 -.33411134725766D-02
|
|
0.51593024289123D-03 -.29728073680634D-02 -.11794185730613D-02
|
|
0.36197720681489D-03 0.13143974337938D-02 -.15440558079451D-02
|
|
0.19323226670102D-02 0.75158887884457D-03 0.62916826125149D-03
|
|
0.13536739652819D-02 -.17048460259817D-02 -.19958421498653D-03
|
|
-.48047517583472D-03 0.93238880266804D-04 -.56129500911753D-03
|
|
0.12499028662330D-02 -.81243829904619D-03 -.60847308837784D-03
|
|
0.35022357128676D-04 0.14944802854960D-02 -.14708890797564D-02
|
|
0.12848436818467D-02 -.40593208458592D-04 -.21947604764354D-03
|
|
0.19930418208707D-02 -.21640646324446D-03 0.13892206414277D-03
|
|
0.84350501598202D-03 -.30166433291714D-03 -.99421134562858D-03
|
|
0.36065360098353D-03 0.57881452529611D-03 -.21820412019266D-03
|
|
0.41010411990390D-03 -.30252127772799D-03 -.95761416388515D-03
|
|
-.14369984807622D-02 0.46024844167361D-03 -.11651593052955D-02
|
|
0.29262839541382D-02 0.25469562838149D-02 -.14049420645852D-02
|
|
-.83741235473961D-03 0.33039697072280D-02 -.81814080955406D-03
|
|
-.33974553897671D-03 0.86436448797296D-03 0.12711811850060D-02
|
|
0.42820933578369D-03 0.12934644101559D-02 0.18642853075123D-03
|
|
0.55910457332974D-04 0.22248915475796D-02 -.42882535241031D-03
|
|
0.22237592574377D-03 -.52181757124291D-03 0.21394006763050D-02
|
|
-.18273829376482D-02 -.53233899186471D-03 0.53268102148939D-03
|
|
-.19779701108335D-02 0.13209278775630D-02 -.42139988232949D-03
|
|
-.74035893134281D-03 0.22279327323131D-03 0.12818686060409D-02
|
|
0.62987979881831D-04 -.13869019301567D-02 0.13508119637854D-02
|
|
-.12606130769965D-02 0.10669944568511D-02 -.87399836323504D-03
|
|
-.72840051948545D-03 0.36278775569746D-03 0.18383733150826D-02
|
|
0.22881897036274D-03 -.60428577870574D-03 -.56194647096215D-03
|
|
0.44834732515569D-03 0.15075334175826D-03 0.90068947677541D-03
|
|
0.85997345314603D-03 -.97393610661657D-03 0.19867315336947D-02
|
|
-.72998247737234D-03 -.27145624285274D-03 0.39700734157123D-02
|
|
-.28330860861332D-02 -.12958404188263D-02 0.15083865458541D-02
|
|
-.36609991748607D-03 -.19614941296653D-02 0.19629487590761D-04
|
|
-.69296028260247D-03 -.78676515686493D-03 0.12259180530929D-02
|
|
-.14266824652854D-02 -.49497022065128D-03 0.12706815115544D-02
|
|
0.12701346895392D-02 -.16561340572340D-02 -.38023545924759D-03
|
|
-.63998851204533D-03 -.24573804034679D-03 -.19851433795521D-02
|
|
-.20729021369905D-02 -.41538309207098D-03 -.87414369780103D-03
|
|
-.11414398123387D-03 -.12867676668305D-02 -.63728852538354D-03
|
|
0.14203697688209D-02 -.57013256452434D-03 -.98078226439825D-03
|
|
-.14358193865782D-02 0.14939519156815D-03 -.36966055154869D-03
|
|
0.28740289422153D-03 -.19903328069154D-02 -.85499839498841D-03
|
|
-.61868216812896D-03 -.41427153123668D-02 -.53420003383297D-04
|
|
-.15746771300755D-02 -.14090849297841D-02 -.29255866420065D-02
|
|
0.10372170416963D-02 0.95215660107908D-03 -.89872122031424D-03
|
|
0.37399946905726D-03 -.67884806725890D-03 -.10911990708830D-02
|
|
-.42203938981880D-03 -.14721625304541D-02 -.18992261433751D-02
|
|
0.22510586703716D-02 0.17455802786138D-02 -.12129354075461D-03
|
|
-.62537513027152D-04 0.22355254428178D-02 -.42717692112149D-03
|
|
-.15110982940771D-02 0.42599262386061D-03 -.15260272479712D-02
|
|
0.13140935485248D-02 0.13383044945183D-02 -.83294136476326D-03
|
|
0.17182668332482D-02 0.17995192874004D-02 0.11549626516105D-02
|
|
-.18627263057218D-02 -.45795452519438D-03 -.91566344858665D-03
|
|
0.71010990611654D-03 0.12293877020685D-02 -.55937620887332D-03
|
|
-.44420416277390D-03 -.39249211004515D-03 0.81022939371953D-03
|
|
0.47297679794498D-03 0.70994577049232D-03 -.10375914160469D-03
|
|
0.95066069157879D-03 0.74142339634112D-04 -.18824388217784D-03
|
|
0.11796107157843D-02 -.25401930666934D-03 0.18367686996036D-02
|
|
0.17845494811844D-02 0.34730876100130D-03 0.13404346364616D-03
|
|
0.49266177088845D-03 0.21409599925910D-03 0.87253693134518D-03
|
|
0.79389581818158D-03 -.11225870754346D-02 0.28209770524383D-02
|
|
0.22226663312889D-03 -.85058677412825D-03 0.34966803735503D-03
|
|
0.26310798969884D-02 0.13309247427632D-02 0.71322841471967D-03
|
|
0.11068849015147D-02 -.13906728165816D-02 0.28475682759171D-03
|
|
0.19005893862285D-02 -.20497743575657D-02 -.60922406377446D-03
|
|
0.89659809409642D-03 -.36760764931164D-04 -.32554493901390D-03
|
|
0.20896850242406D-02 0.88933636499343D-03 0.81806462712395D-03
|
|
0.19087437545655D-02 -.15132506304954D-02 -.88099513459147D-04
|
|
0.52697379855626D-03 -.76765445550202D-03 0.23312751707721D-03
|
|
-.61828644948289D-03 0.40939555999341D-03 -.30666548413502D-03
|
|
-.36577905554640D-03 -.21234615469333D-03 0.86503059987309D-04
|
|
0.52279992698066D-04 -.44679232311803D-03 0.15466596726749D-03
|
|
0.83093845683624D-03 -.57708328757489D-03 0.14158043627540D-02
|
|
0.11743492312627D-02 -.83833362489392D-03 0.50059138900399D-03
|
|
0.24749176598209D-02 0.10387413953617D-02 0.51316218491539D-03
|
|
0.12357308198333D-02 0.63930372682716D-04 0.47021329334937D-03
|
|
0.10319738674812D-02 -.10508672875176D-03 0.10191946096729D-03
|
|
cycle = 18 UFF energy = 0.3838192384 |dE/dxyz| = 0.031453
|
|
-6.05665054346904 -5.34255632014775 -4.81558224977293 c
|
|
-5.28088131859712 -7.15982411265170 -4.11764940814313 h
|
|
-3.93730934377408 -4.00221591034991 -6.26851903075261 c
|
|
-3.77805659473308 -1.34472174327041 -6.30059785200177 n
|
|
-1.61803112789183 -0.75233074207450 -7.78056913440568 c
|
|
-0.61447575420706 -2.93876237188782 -8.70181793531183 c
|
|
-2.29577110342768 -5.05026491017871 -8.16972454987784 n
|
|
-1.28447946165575 -7.63869205124771 -7.78288539410711 c
|
|
-0.95851418522043 -8.41830773799322 -9.71216693555360 h
|
|
-2.75476591149737 -8.92800773563220 -7.01977548640175 h
|
|
1.60645003796254 -3.23832577142249 -10.47756878553584 c
|
|
2.28990458970635 -1.46261097843828 -11.35940611900007 h
|
|
1.06178832194022 -4.53312577561039 -12.04050143685240 h
|
|
3.21049666938872 -4.06741484248723 -9.40609386401667 h
|
|
-0.91924507629504 1.70621194201777 -8.14300970686985 c
|
|
1.11561763299185 2.37278320331736 -9.68505084781661 o
|
|
-6.99625146209976 -3.74659377335043 -2.70290480310535 n
|
|
-6.47519452042000 -1.85595173475573 -2.88820853876903 h
|
|
-8.40425474717962 -5.87184197037817 -6.49204365634021 c
|
|
-9.22560919910501 -3.99859866329768 -7.05273843987763 h
|
|
-10.39834640128822 -7.33570508711799 -4.96073305109056 c
|
|
-9.61317116530729 -9.16244365593099 -4.27222157438925 h
|
|
-12.13168915188604 -7.69110069515948 -6.09132560907272 h
|
|
-10.98942034855085 -6.24098988262549 -3.26571504561788 h
|
|
-7.82959410451435 -7.38236291608200 -8.89161581932224 c
|
|
-7.01150082714100 -9.25748360553997 -8.42398667429714 h
|
|
-6.51816150199991 -6.32916851838677 -10.14765866927139 h
|
|
-9.59840032693978 -7.68409647836385 -9.99282509830708 h
|
|
-1.62734215407481 6.25980942581586 -7.05669625101539 c
|
|
0.37082621037447 6.35089956012626 -7.67967392213312 h
|
|
-1.69876770632963 7.09584888758482 -4.27854935199716 c
|
|
-3.40828329703755 5.98946573929310 -2.56379050388261 n
|
|
-2.94946450052534 7.17166207585018 -0.19541966926817 c
|
|
-1.13172775295077 8.96595437232569 -0.50231002272910 c
|
|
-0.56915320144336 9.31633737796587 -3.17352155010272 n
|
|
2.02578950993109 10.01426156318678 -3.98397895165971 c
|
|
2.12765993396419 12.11446930099081 -3.84636581915143 h
|
|
2.31702528571886 9.68992492416704 -6.03735451269315 h
|
|
-0.12186977249159 10.78706603584689 1.45742337809640 c
|
|
-1.27341925125308 10.93842045730829 3.20517882299466 h
|
|
-0.03435014037141 12.70707644674771 0.60981724682308 h
|
|
1.81319276973997 10.18213517887661 2.01885619173105 h
|
|
-4.33997194599049 6.52496675311359 1.88225220204128 c
|
|
-3.96771015566237 7.67491452582807 4.23180438831744 o
|
|
-2.66926477809533 3.66686334835020 -7.37739074777700 n
|
|
-3.68596113774641 3.06960495814469 -5.80256336144288 h
|
|
-3.26084873027310 7.98070529433895 -8.78000049938446 c
|
|
-5.28186636371986 7.74920899384246 -8.18034744946998 h
|
|
-3.00982995477353 7.12922362913345 -11.55105133283508 c
|
|
-4.19887850505022 8.29616034282741 -12.82946196138114 h
|
|
-3.64130048455802 5.13725729567691 -11.77983505339127 h
|
|
-1.00104449611453 7.20902218551456 -12.17448808676391 h
|
|
-2.57256400216853 10.78815921726287 -8.64164845054733 c
|
|
-0.57374669404732 11.10440660112817 -9.20078015760869 h
|
|
-2.89948831366185 11.54858616547574 -6.71215428035162 h
|
|
-3.81024967021497 11.89807447928621 -9.93328801057594 h
|
|
-7.76401418237721 3.80864516742519 3.72015267967243 c
|
|
-6.86408593571372 4.45614848911863 5.49907440468329 h
|
|
-7.41068611319587 0.93503512225942 3.56953687018904 c
|
|
-7.11112104125506 -0.27476604530205 1.22002925834942 n
|
|
-6.82770111377298 -2.89040862674983 1.76770853846721 c
|
|
-7.05410278565585 -3.23938254890277 4.30490422663683 c
|
|
-7.90750600100193 -0.91484888223700 5.50685288658886 n
|
|
-7.18983256597046 -0.30467171016798 8.14903402001992 c
|
|
-8.61037248838285 -1.27651891993515 9.36389511614163 h
|
|
-7.52186281341521 1.71800500484750 8.60468179583785 h
|
|
-7.04329501425583 -5.71904632205661 5.72685217817886 c
|
|
-7.29102595559221 -7.42176869475790 4.52387403032952 h
|
|
-8.61515172155750 -5.71417466707207 7.12122159533170 h
|
|
-5.20659213609952 -5.90879962721977 6.73486201704119 h
|
|
-6.53681230851095 -4.59694489994442 -0.14194318708427 c
|
|
-6.10506814461896 -7.16635559995968 0.30307106453496 o
|
|
-6.63616380813798 5.09031627885918 1.48608856153992 n
|
|
-6.41653400991683 3.87160629329158 -0.04659639091372 h
|
|
-10.59060132662701 4.60209820825705 3.73369234933172 c
|
|
-11.41251554463199 4.08951222589739 1.84663778465104 h
|
|
-10.79954834517459 7.48400446924799 4.08466385347891 c
|
|
-12.79807012687694 8.12862694128528 4.00618904869591 h
|
|
-9.76854143855413 8.49956912388853 2.55879786489846 h
|
|
-9.93419325124585 8.07808923858625 5.90915437600554 h
|
|
-12.17512825847634 3.33320180747921 5.79674702689409 c
|
|
-11.42985076806170 3.78276839156644 7.70676137650463 h
|
|
-12.23170393046039 1.25140053861927 5.52769346625206 h
|
|
-14.16966737051530 4.00188787865042 5.68805465657947 h
|
|
-4.54388643368098 -1.02839081671092 8.99330370690027 c
|
|
-2.43431926518339 0.14125484261198 8.05360329827094 c
|
|
-4.30362407439588 -2.72071361142547 10.94672029471698 c
|
|
-0.13346967897980 -0.44949367033377 9.06424638045778 c
|
|
-2.58346096569930 1.50667873182325 6.51381163277630 h
|
|
-2.00183860754128 -3.28323823795851 11.91930755954052 c
|
|
-5.96126525061943 -3.63628267286711 11.75661660942496 h
|
|
2.08713478693321 0.48170941863826 8.31536480263464 c
|
|
0.05589216169587 -2.13682000325278 10.95768502783505 c
|
|
-1.80392708167352 -4.63960912159188 13.45369464371261 h
|
|
4.06062748863732 -0.48548999590797 9.57755401141943 c
|
|
2.29255333124314 1.83517743884023 6.79318610467912 h
|
|
6.79064383620580 -0.00498985531971 8.93755063569751 c
|
|
7.09832448074622 2.06971071311029 8.81309537004699 h
|
|
7.98340605411336 -0.70551174421861 10.52575189759826 h
|
|
1.10415197003662 -7.92000797672380 -6.20842945499314 c
|
|
1.14189551106321 -7.45559692093032 -3.65945333351711 c
|
|
3.19216739904630 -8.96440047798563 -7.34276631733962 c
|
|
3.28169115352880 -8.01099088804995 -2.32423465733247 c
|
|
-0.50300600078930 -6.65494575606450 -2.70894042689849 h
|
|
5.29789971587964 -9.49560040784797 -5.98398512354722 c
|
|
3.18752664515849 -9.40046489238797 -9.35589417066687 h
|
|
3.62164084110585 -7.62681742185421 0.14599298254350 c
|
|
5.30997595487979 -9.01006274885868 -3.48665795608899 c
|
|
6.95921984067717 -10.30941292196462 -6.88352387001469 h
|
|
5.93137929628798 -8.28133776138771 0.96072331921642 c
|
|
2.19668265724051 -6.81760709142493 1.37177740638195 h
|
|
4.22882572534781 8.85617401064486 -2.54479051433061 c
|
|
4.69633280777758 6.30905067695698 -2.55751771221508 c
|
|
5.96350458297580 10.46667020959192 -1.46956876950531 c
|
|
6.86665433568226 5.43840909037000 -1.46034545358284 c
|
|
3.36749863927213 4.99649359475061 -3.43477042492737 h
|
|
8.10138561192554 9.56261038803895 -0.38375236974059 c
|
|
5.66964600492585 12.50585054292379 -1.49405836660973 h
|
|
7.57479451409880 3.02102098915736 -1.31342664576698 c
|
|
8.52124636236350 7.05239707321586 -0.39485217787964 c
|
|
9.47416780336695 10.83519840323993 0.47598201204895 h
|
|
9.77799389237741 2.68953273487496 -0.10337856620373 c
|
|
6.47201298180971 1.46990535363904 -2.07121575813978 h
|
|
10.96239722238501 0.16532100898962 0.46576897866780 c
|
|
6.93401654380961 -7.79385377122315 3.58146734010836 c
|
|
7.58088042256437 -1.35339118586110 6.52896635367261 c
|
|
7.01531114450821 -3.84431322471345 6.17682335308153 c
|
|
8.90132083762728 -0.09365141113400 4.71454461975111 c
|
|
7.64561311585644 -5.03788787352972 3.98431933081508 c
|
|
6.03201421561140 -4.88246813724532 7.65962673431805 h
|
|
9.55159905282090 -1.26403804915330 2.51440552003020 c
|
|
9.43617043327241 1.87378456146823 5.01403775504760 h
|
|
8.97568329402236 -3.75042843280938 2.19165292243854 c
|
|
9.57339080191076 -4.71815248866307 0.47596115417117 h
|
|
11.08140734655795 -0.93559456931320 -1.32042639277198 h
|
|
12.94017474729325 0.48793124186582 1.11471622859890 h
|
|
8.65042581902162 -8.98036710258773 3.86852589923803 h
|
|
5.50411038171679 -8.43871721323501 4.97902532183516 h
|
|
1.73106090396739 -1.02612823743688 -2.22473383178422 cl
|
|
1.25892129952583 2.66580965844067 1.74320248836755 cl
|
|
-0.33747051000793 -2.46239278227312 2.60641934522410 cl
|
|
3.22458581394779 -2.72881061860105 12.01229749312848 s
|
|
7.96292942222265 -9.58518105053841 -1.45298758162615 s
|
|
11.25335827547487 5.57718774418503 0.97413485916315 s
|
|
1.95266298915174 -0.54477550767086 1.08567874455849 c
|
|
3.88024678360588 -1.03013849793497 1.76725540417027 h
|
|
0.19820189185578D-02 0.26910536266308D-02 0.35929217426470D-05
|
|
0.51671120137352D-03 0.10545608812754D-02 -.21120499904358D-03
|
|
0.15864153579827D-02 -.40573450555000D-02 -.48899143919768D-03
|
|
-.51178224749812D-02 0.17138833664475D-02 -.20046707276641D-02
|
|
-.48602669856367D-02 0.34096222167694D-02 0.96620937419864D-03
|
|
0.54889170225421D-04 -.29093806043329D-02 0.14213900290388D-02
|
|
0.84812955868760D-03 0.72397204435811D-02 -.21490255827195D-02
|
|
0.13194428843254D-02 -.21774340718819D-02 0.93472279276666D-03
|
|
-.24335850262654D-04 0.11701240639533D-02 -.16760933781394D-02
|
|
-.14228115018318D-02 -.15584725313254D-02 -.13960991068770D-02
|
|
-.32253683473677D-03 0.16348849706475D-02 0.71767214921568D-03
|
|
0.36570600403943D-02 0.10612461310355D-02 -.28710177868600D-02
|
|
-.90688502689846D-03 -.84362140943334D-03 -.19057917581185D-02
|
|
0.17178266902291D-02 -.92675815672335D-03 0.13653567000053D-02
|
|
-.58509552442192D-03 0.32889032846180D-02 -.11741964101837D-02
|
|
0.12045244538054D-03 0.20152802126505D-02 -.10433097796089D-02
|
|
-.18854255626917D-02 0.22949509351702D-03 0.25960373063668D-03
|
|
-.15788878604551D-03 -.70112193405441D-03 0.12625432487260D-02
|
|
0.15273337114373D-02 0.69874351329818D-03 0.85836935822403D-04
|
|
-.32556674367089D-03 0.59615308098040D-03 0.17107337084735D-03
|
|
0.10403731845800D-02 0.99342333155181D-03 0.56965090185610D-03
|
|
0.13394324895065D-02 0.16225978706499D-03 0.11308668035304D-02
|
|
-.11240470665690D-02 0.73364691845156D-03 0.11189645666678D-02
|
|
0.86174346977040D-03 0.52925224976789D-03 0.10044060359817D-02
|
|
0.33376989713571D-03 0.10372568100589D-02 0.53654825746448D-03
|
|
-.12613816876708D-03 0.46701183280369D-04 0.74890142430898D-03
|
|
0.22212618565188D-03 0.95815210108611D-03 0.38627377949293D-03
|
|
-.14288457215149D-02 0.72636050308515D-03 -.40355521543462D-03
|
|
-.24133878326751D-03 -.92504419601270D-03 0.30118107637573D-02
|
|
-.98828153069091D-03 -.10723877499361D-02 0.94973626654942D-03
|
|
0.31067952367464D-02 0.28215723278337D-02 -.65403239250088D-03
|
|
-.44263992467385D-02 -.72779748223767D-04 -.38235340362692D-02
|
|
-.36019300562343D-02 -.10051883567424D-02 -.60678244418628D-03
|
|
0.69029407737899D-03 -.31416947806633D-03 -.33332130442802D-02
|
|
-.51377158933023D-02 0.16120954194873D-03 0.40696141941480D-02
|
|
0.78813507577187D-03 0.21610078305822D-03 -.51021856665678D-03
|
|
-.16649666333103D-04 0.13956468434883D-02 0.56358984508551D-03
|
|
0.26542257392911D-03 0.21114217070207D-02 -.19286372237983D-02
|
|
-.69232895644481D-03 -.18178916050003D-02 -.56707825727411D-04
|
|
0.36954516969783D-03 0.22369793077959D-02 0.43915993740171D-02
|
|
-.71081183224202D-03 0.16007878388953D-02 -.12322272737538D-02
|
|
0.31246976945611D-02 -.43758503238249D-03 0.10589678426064D-02
|
|
-.35762252478903D-02 -.15793308951056D-02 0.48260374922982D-03
|
|
-.67942274421453D-03 0.24040660497125D-03 0.26999086697700D-02
|
|
-.12588354481535D-02 -.13282180178160D-02 -.30532379095670D-03
|
|
0.17761626432020D-02 -.66129992847067D-03 -.11557122374218D-02
|
|
0.64246977319454D-03 -.54156351335304D-03 0.17784343631302D-02
|
|
-.57926257485130D-03 -.29523677942307D-03 0.29530982351441D-03
|
|
0.16612145322896D-03 -.85465941015860D-03 0.11689557452219D-02
|
|
-.10066773803810D-02 -.12309066665523D-02 -.73658741761207D-03
|
|
0.45878934066436D-03 -.88592430798235D-03 0.60531996852800D-03
|
|
0.12167852146293D-02 -.11188705953345D-02 0.82497537481241D-03
|
|
-.21145005169327D-03 -.10746012726718D-02 0.82943885115752D-03
|
|
0.38224880124470D-03 -.61432082761414D-03 -.28636175290802D-03
|
|
-.38654953654600D-03 -.73339064259974D-03 0.91683820308812D-03
|
|
-.15918182661051D-02 0.94023408396739D-04 -.51157235933433D-03
|
|
0.15272678510642D-02 -.22326251897319D-02 -.16425864790796D-02
|
|
0.21161102214337D-03 -.57104877995874D-03 -.75738435656726D-03
|
|
0.28059652714475D-03 -.49931709847344D-03 0.31653048085732D-02
|
|
-.37679829531900D-02 0.34235954910933D-02 -.23454771609867D-02
|
|
-.20534694860330D-02 -.56826471458305D-03 -.39438076897197D-02
|
|
0.50595526382866D-03 0.30468259530394D-02 0.99415876482143D-03
|
|
-.62150485514429D-03 -.50814627338607D-02 -.46662743265209D-02
|
|
0.89212970040632D-03 0.63732511389626D-03 0.15956659176402D-02
|
|
-.13479032941675D-02 -.14342356331020D-02 -.51370946181759D-03
|
|
-.22087207505564D-02 0.11278354239257D-02 0.17066647740230D-02
|
|
0.57416255270203D-03 0.50549154636086D-03 -.15197773562097D-02
|
|
0.73933731640766D-04 -.48459918951742D-02 0.87760201351914D-03
|
|
-.21348608913648D-02 0.13209975272011D-03 0.79862942231403D-03
|
|
0.25568252918808D-02 -.50901674144050D-03 0.17956889944842D-02
|
|
-.15266628561335D-02 0.51444369697208D-03 -.28278176262789D-02
|
|
0.51028379707208D-03 -.28294428343409D-02 -.98448008533112D-03
|
|
0.34714017074801D-03 0.10750035225040D-02 -.14828900978287D-02
|
|
0.16608528537734D-02 0.58342539980663D-03 0.46155191817883D-03
|
|
0.10428754710916D-02 -.15569355843699D-02 -.13872266968840D-03
|
|
-.51982754197470D-03 -.15084198911126D-04 -.66590148712681D-03
|
|
0.11595971664153D-02 -.64655227670901D-03 -.54291240402263D-03
|
|
-.23549626301941D-03 0.13740645804149D-02 -.12801842097024D-02
|
|
0.11897656616100D-02 -.16807266116247D-04 -.25083186593778D-03
|
|
0.18323005896608D-02 -.78445100711523D-04 0.32636618279390D-03
|
|
0.75335846714332D-03 -.19302262191186D-03 -.88790231708206D-03
|
|
0.38001493297718D-03 0.57816329597259D-03 -.27149745238978D-04
|
|
0.32955658286602D-03 -.46397963773632D-03 -.90128271983479D-03
|
|
-.15256394662394D-02 0.45406220579656D-03 -.10089586275382D-02
|
|
0.27242149470769D-02 0.22837632338209D-02 -.13517086246102D-02
|
|
-.74915295086183D-03 0.29251899662544D-02 -.74984232411285D-03
|
|
-.19222000231161D-03 0.60726474011705D-03 0.12690230556012D-02
|
|
0.37268919291281D-03 0.11274681272765D-02 0.16585750371258D-03
|
|
0.18874749148074D-04 0.20328148905891D-02 -.48297374141512D-03
|
|
0.23175092320161D-03 -.56890707748151D-03 0.20022037176670D-02
|
|
-.15811073861725D-02 -.52819627027428D-03 0.51212822413819D-03
|
|
-.16892966571106D-02 0.11769954443552D-02 -.38712091313766D-03
|
|
-.61273937625802D-03 0.10861254536641D-03 0.12228293556916D-02
|
|
0.70530534106902D-04 -.12867725819723D-02 0.12657790570061D-02
|
|
-.11269718747888D-02 0.10191643659686D-02 -.84459569453445D-03
|
|
-.60081429437301D-03 0.41209625201380D-03 0.15088038381410D-02
|
|
0.25764187854190D-03 -.48364272215016D-03 -.46082363547318D-03
|
|
0.40949005416101D-03 0.19725222399681D-03 0.79343367569834D-03
|
|
0.76003549175802D-03 -.84494200132158D-03 0.17538027392209D-02
|
|
-.63298413120774D-03 -.12075285735105D-03 0.36286488567261D-02
|
|
-.25245947229462D-02 -.11210527396621D-02 0.13314955198008D-02
|
|
-.12481660340904D-03 -.17714098415444D-02 -.37755136343484D-05
|
|
-.59781938247274D-03 -.68743147133647D-03 0.10868439944731D-02
|
|
-.13470310242109D-02 -.38576144306835D-03 0.11417686437928D-02
|
|
0.12501027851023D-02 -.15082307498699D-02 -.36643894734743D-03
|
|
-.49705264233630D-03 -.22439867478818D-03 -.17633609060721D-02
|
|
-.18220179032058D-02 -.35507660623198D-03 -.72955803312830D-03
|
|
0.66229703991487D-05 -.11714155575762D-02 -.58170063659575D-03
|
|
0.13233972506669D-02 -.53632602976704D-03 -.89348750270554D-03
|
|
-.13248225021661D-02 0.16174214131376D-03 -.27608151138049D-03
|
|
0.20068655704141D-03 -.17179373754259D-02 -.67960119432462D-03
|
|
-.63147727388689D-03 -.38779137795623D-02 -.32940143207255D-04
|
|
-.14684174970359D-02 -.12728057588378D-02 -.26181614799791D-02
|
|
0.11598917677513D-02 0.95473822875718D-03 -.61631864323052D-03
|
|
0.31815043808853D-03 -.63403824009622D-03 -.95933223472354D-03
|
|
-.52490921156974D-03 -.14039927281100D-02 -.17540719877208D-02
|
|
0.21535329875982D-02 0.16535101032888D-02 0.24603755580648D-05
|
|
0.24281533247770D-04 0.20135765261277D-02 -.31049186221774D-03
|
|
-.13397743803318D-02 0.30185508499175D-03 -.13482774301712D-02
|
|
0.13122138650484D-02 0.12676418151425D-02 -.63266565614911D-03
|
|
0.16357586459225D-02 0.16844039465369D-02 0.10876275121002D-02
|
|
-.17238665697725D-02 -.54098206318580D-03 -.85890398650889D-03
|
|
0.52067180748304D-03 0.90975245589291D-03 -.56020484607078D-03
|
|
-.36102262440397D-03 -.35079637547244D-03 0.67488947547138D-03
|
|
0.40998792488744D-03 0.58252729310650D-03 -.78888830560511D-04
|
|
0.81038664708629D-03 0.92910875214359D-04 -.11853688921007D-03
|
|
0.99337074267081D-03 -.26057461736978D-03 0.16748614545953D-02
|
|
0.15827723752231D-02 0.38844458252483D-03 0.13191801018339D-03
|
|
0.40208665612390D-03 0.12821126334081D-03 0.73699004976248D-03
|
|
0.65420873900643D-03 -.10213614778668D-02 0.25344257476178D-02
|
|
0.21096286135818D-03 -.71614211244344D-03 0.24727971438276D-03
|
|
0.23284804031491D-02 0.12536542275552D-02 0.63389227723447D-03
|
|
0.99163578929151D-03 -.12588452714887D-02 0.17379141877867D-03
|
|
0.16860800719021D-02 -.18318164887900D-02 -.59994008000765D-03
|
|
0.79470460272917D-03 -.69474726261303D-04 -.34311485020868D-03
|
|
0.18576724813322D-02 0.78835452280322D-03 0.71212105271920D-03
|
|
0.16916724991539D-02 -.13599149034473D-02 -.78754903015894D-04
|
|
0.41179905358447D-03 -.70082330804959D-03 0.26303794925712D-03
|
|
-.56001347929570D-03 0.30693944426362D-03 -.53089039584129D-03
|
|
-.32281615847866D-03 -.11755789034139D-03 0.10022735721448D-03
|
|
-.15112428554070D-03 -.51968429418219D-03 0.25304584248062D-03
|
|
0.65331549377277D-03 -.66116400927493D-03 0.14090374379337D-02
|
|
0.11379993636768D-02 -.80800340845479D-03 0.30684961551030D-03
|
|
0.23392890624794D-02 0.12056786215998D-02 0.56906887631621D-03
|
|
0.11928907560934D-02 0.17631774955843D-03 0.49563768201321D-03
|
|
0.99902095865366D-03 -.84208240554559D-04 0.12335174899407D-03
|
|
cycle = 19 UFF energy = 0.3788529399 |dE/dxyz| = 0.029406
|
|
-6.06738292485610 -5.36806286105815 -4.79273655220449 c
|
|
-5.26494750847471 -7.16229994876740 -4.06372846059247 h
|
|
-3.96048454056719 -4.02563309552310 -6.26990213730089 c
|
|
-3.76875697374577 -1.36887336905575 -6.27271569607086 n
|
|
-1.62966088520441 -0.78337630480219 -7.78395870921625 c
|
|
-0.65929411846920 -2.96934812049982 -8.73647856493739 c
|
|
-2.33823050674291 -5.07937213436276 -8.18753241573503 n
|
|
-1.29419290674900 -7.64885472562378 -7.76527794422744 c
|
|
-0.99939943982970 -8.47251668754156 -9.68142057422491 h
|
|
-2.73260290347614 -8.93599738158789 -6.94022356219741 h
|
|
1.52289005838315 -3.26502263125333 -10.55937151253192 c
|
|
2.10114707323102 -1.50006976272774 -11.54127013868546 h
|
|
0.98676849940722 -4.64730808194786 -12.05135392750499 h
|
|
3.18837918435959 -3.98428982705201 -9.49619132865404 h
|
|
-0.91865431253959 1.67118334464348 -8.15140559499114 c
|
|
1.11617510516451 2.32072427467708 -9.70080066905436 o
|
|
-7.02688418452454 -3.75070554487434 -2.70231136202924 n
|
|
-6.48210748269853 -1.86624563484738 -2.88272136969110 h
|
|
-8.40698809449702 -5.96411240235653 -6.46294079195525 c
|
|
-9.25548002449703 -4.11317789933408 -7.05670066830478 h
|
|
-10.38179427481363 -7.43275731611441 -4.91150456780783 c
|
|
-9.57031309194053 -9.23499171011409 -4.18839529937074 h
|
|
-12.10389496699626 -7.83894645819375 -6.04306354166848 h
|
|
-10.99713649932384 -6.31679245933190 -3.23928481746715 h
|
|
-7.80998890476512 -7.50991181685185 -8.83642985160920 c
|
|
-6.96000766830690 -9.36300406520785 -8.33708001880676 h
|
|
-6.52155974435897 -6.45849336793380 -10.11700796181085 h
|
|
-9.57438698409285 -7.86393355772331 -9.92918204228543 h
|
|
-1.58654676620660 6.23407339324425 -7.07579865089502 c
|
|
0.42467287946435 6.29305124165463 -7.66346034685207 h
|
|
-1.69261557630465 7.10414921300555 -4.30531563835425 c
|
|
-3.38166992440815 5.98204533097931 -2.57916611858973 n
|
|
-2.95868453841106 7.20618036469270 -0.22630845096542 c
|
|
-1.17423156261785 9.02870179398865 -0.54773140707363 c
|
|
-0.58652245632242 9.34756395754593 -3.21824706454466 n
|
|
2.02745687394786 10.01430641769546 -3.99153849621856 c
|
|
2.14011016336991 12.11670354111262 -3.90502195920215 h
|
|
2.36113813954468 9.63540995725018 -6.02914534050182 h
|
|
-0.21568548425919 10.89367757113186 1.39537935380139 c
|
|
-1.45355579633206 11.12487429298918 3.07779346690232 h
|
|
-0.04913424235890 12.78481651635941 0.49277204737353 h
|
|
1.67962061923346 10.26560713251470 2.06478788463896 h
|
|
-4.35034845527038 6.57058067761141 1.85386602198629 c
|
|
-4.00079819787754 7.76084257678642 4.18686361635468 o
|
|
-2.65254519551697 3.64749926641031 -7.38415429908175 n
|
|
-3.66870901403848 3.05868240433527 -5.80548388002770 h
|
|
-3.16453717121469 7.96000805034768 -8.85058803835353 c
|
|
-5.19858828138614 7.76760457549159 -8.28142667985583 h
|
|
-2.88242441765910 7.07306498843889 -11.60784054263152 c
|
|
-4.02700873881208 8.24975950572540 -12.91840202748414 h
|
|
-3.54723430110540 5.09081655890156 -11.82557707429315 h
|
|
-0.86247512463618 7.11125538261865 -12.19994883306095 h
|
|
-2.43454286154854 10.75973160809647 -8.73970884987405 c
|
|
-0.42113940490567 11.03825034883149 -9.26708442570953 h
|
|
-2.78709980951362 11.55571685683788 -6.82933212895313 h
|
|
-3.62901176848935 11.87116760434330 -10.07042986086691 h
|
|
-7.74083393429953 3.83480073804153 3.72832874993335 c
|
|
-6.78944493055073 4.45799937890954 5.49040954269590 h
|
|
-7.45249991588809 0.94970482350267 3.57023231779674 c
|
|
-7.12918728791495 -0.26371883465347 1.22439288377048 n
|
|
-6.89719199162870 -2.88283607123472 1.77325995258799 c
|
|
-7.16606266543134 -3.23083543654812 4.30484202318590 c
|
|
-7.98364229060546 -0.89310417163000 5.50807797950458 n
|
|
-7.21235031621843 -0.30038933721210 8.13897553012427 c
|
|
-8.64147811360155 -1.22701646510192 9.37894766011146 h
|
|
-7.47665179033421 1.73206692180421 8.59500474464823 h
|
|
-7.21946945913018 -5.71534219905587 5.71580487351861 c
|
|
-7.59102595559221 -7.39404932435341 4.50646205736171 h
|
|
-8.74289780541553 -5.65005750312760 7.16301288008854 h
|
|
-5.35751475369772 -5.99288438665014 6.65892736209455 h
|
|
-6.61176983578944 -4.59729626683641 -0.13043894708593 c
|
|
-6.22780153070024 -7.17156768205680 0.32997188978074 o
|
|
-6.62562996767640 5.09534242767146 1.47320472801792 n
|
|
-6.37840050476160 3.85869942969486 -0.04094427681050 h
|
|
-10.55147154219261 4.68966617187753 3.80391112614111 c
|
|
-11.42266405025422 4.19516295700200 1.93388290766198 h
|
|
-10.69644633786357 7.57501028748801 4.16174922345756 c
|
|
-12.68491690276332 8.25597263520910 4.13488858331907 h
|
|
-9.68456388415175 8.57167063086265 2.61102688070029 h
|
|
-9.77694344053561 8.15211193356312 5.96581185182316 h
|
|
-12.12109882270322 3.45458514488638 5.90066430049423 c
|
|
-11.32871804851979 3.88865300649102 7.79566361636110 h
|
|
-12.23175849738515 1.37459633949597 5.63389813230348 h
|
|
-14.10274250163219 4.16619375446365 5.83441690521064 h
|
|
-4.57600950753909 -1.09671349600357 8.94541261804856 c
|
|
-2.45641590613724 0.06539089599211 8.02123312327939 c
|
|
-4.34897697723445 -2.83433274383765 10.85994440595620 c
|
|
-0.16188359447401 -0.55621707416989 9.02457203221613 c
|
|
-2.59525328919451 1.46167937730270 6.50872494575047 h
|
|
-2.05118046869276 -3.43444268201789 11.82008074373671 c
|
|
-6.01414683781194 -3.74828889109778 11.65454821973378 h
|
|
2.06227470427112 0.39155512858362 8.30947623040619 c
|
|
0.01472118727839 -2.27943151031364 10.88634402006458 c
|
|
-1.86387778886884 -4.81856945972406 13.33033081966865 h
|
|
4.02552656721478 -0.58964328227458 9.57471302415068 c
|
|
2.27821520021647 1.77623179668217 6.81555137008216 h
|
|
6.75644583203499 -0.07851238649512 8.97194620921815 c
|
|
7.04921015236690 2.00029598641745 8.87822828914471 h
|
|
7.93902553814047 -0.79231063668796 10.56080709818897 h
|
|
1.12767799001187 -7.86788527730398 -6.23453681437154 c
|
|
1.18624791797733 -7.41016690534962 -3.68583347748990 c
|
|
3.22431186174122 -8.86029878110573 -7.39857657758655 c
|
|
3.34433266553077 -7.94408784042665 -2.37406374614557 c
|
|
-0.46322895333271 -6.64445788443265 -2.71484706240728 h
|
|
5.35246972346793 -9.36321331206045 -6.06370771978937 c
|
|
3.20543441711857 -9.28562808839066 -9.41327829996833 h
|
|
3.69165641055709 -7.59134090617766 0.09912683567389 c
|
|
5.37758861599314 -8.90220927498911 -3.56171832890317 c
|
|
7.01757157787923 -10.14509973108257 -6.98358687607948 h
|
|
6.00864918842259 -8.24069284581334 0.89350458988708 c
|
|
2.26370067887683 -6.81581782911934 1.34499708758500 h
|
|
4.19107674450676 8.87676589460186 -2.47976578514580 c
|
|
4.68108182448526 6.33472081004196 -2.49255539348366 c
|
|
5.87833248700766 10.49659323536128 -1.34564197673667 c
|
|
6.83761019095108 5.47893589663297 -1.36015826983353 c
|
|
3.38629654316759 5.01566052400897 -3.41022247505772 h
|
|
8.00011204067687 9.60594993628402 -0.21748611857752 c
|
|
5.56326912986218 12.53196649886344 -1.36340543912857 h
|
|
7.57743555850674 3.07048310418176 -1.23694954156124 c
|
|
8.45115997959589 7.10123687550672 -0.24584070355937 c
|
|
9.34084388148492 10.88561520806005 0.68041068721177 h
|
|
9.77026679775346 2.75530573909356 -0.00617707849708 c
|
|
6.50953704457142 1.51336958078631 -2.03462138472423 h
|
|
10.98178532238208 0.24035891026656 0.53477889450032 c
|
|
7.00902588775828 -7.79180876430451 3.51939484979675 c
|
|
7.57474394717028 -1.38718504383273 6.55271839804661 c
|
|
7.03338438835872 -3.87757114423686 6.16375464804888 c
|
|
8.89310460456034 -0.09126450544012 4.76366034145745 c
|
|
7.69115885188318 -5.03637112282757 3.96195396494016 c
|
|
6.04660896211723 -4.94344838413567 7.62350210529468 h
|
|
9.57064743660868 -1.22721926056238 2.55397432017408 c
|
|
9.40271207321925 1.87784213930980 5.09099546175557 h
|
|
9.01854554332858 -3.71298148073769 2.19407176169426 c
|
|
9.63234454371071 -4.65053158422126 0.46795730051610 h
|
|
11.12268006999330 -0.83612879822191 -1.26498336389892 h
|
|
12.95097015052296 0.57617605861902 1.20038641823346 h
|
|
8.73699847676960 -8.96528798555154 3.78467943392343 h
|
|
5.58637054932794 -8.47337590818972 4.90753667661111 h
|
|
1.77016775676643 -0.97163695581361 -2.24523307815109 cl
|
|
1.20206283232618 2.65488924461812 1.77487772046405 cl
|
|
-0.38259735133497 -2.49712531504336 2.52371703191356 cl
|
|
3.17573572683308 -2.88811274337707 11.95322890019988 s
|
|
8.04694471874009 -9.47730920169989 -1.55039930808328 s
|
|
11.18297337599854 5.64653876390499 1.14429978587543 s
|
|
1.92500539928047 -0.54149504681601 1.07684254315440 c
|
|
3.84260877770672 -1.02742379698183 1.78670394065902 h
|
|
0.17961372862840D-02 0.24521373580045D-02 0.39430167942277D-04
|
|
0.52266710919502D-03 0.77794657383609D-03 -.16994287917619D-03
|
|
0.14884398170626D-02 -.36705656197298D-02 -.42538282031883D-03
|
|
-.46403497609289D-02 0.17177342008519D-02 -.15975582724244D-02
|
|
-.43244466300153D-02 0.30170552772287D-02 0.79296680929291D-03
|
|
0.14028557268138D-03 -.26921684012513D-02 0.13708700235945D-02
|
|
0.70314470350066D-03 0.65018958105995D-02 -.20702520337873D-02
|
|
0.10591840520681D-02 -.18445944316298D-02 0.84170406566037D-03
|
|
-.15218853498977D-03 0.10067512001910D-02 -.17156307996386D-02
|
|
-.14386529938018D-02 -.15935073115132D-02 -.10957834742362D-02
|
|
-.95244173380535D-03 0.11612639336732D-02 0.10294080731596D-02
|
|
0.37073568423680D-02 0.19621817833287D-02 -.32327900466985D-02
|
|
-.12059297558199D-02 -.12797974906604D-02 -.22659644326828D-02
|
|
0.22999900496988D-02 -.12059654696888D-02 0.18752154516017D-02
|
|
-.51673258891720D-03 0.28539097408231D-02 -.10101172631559D-02
|
|
0.74523622170815D-04 0.19613500862308D-02 -.84141002912587D-03
|
|
-.16771647049497D-02 0.37663225970523D-03 0.20529324513539D-03
|
|
-.11427392157180D-03 -.54123500821494D-03 0.10441162161028D-02
|
|
0.12795557841572D-02 0.56413816526916D-03 0.48539596418392D-04
|
|
-.34484766412073D-03 0.66777783805025D-03 0.92191753167390D-04
|
|
0.97062646540902D-03 0.89908149682846D-03 0.47662105704666D-03
|
|
0.12306053007097D-02 -.19589453917433D-04 0.10413120532964D-02
|
|
-.11222529170893D-02 0.59990487795839D-03 0.85548754978832D-03
|
|
0.74243728988517D-03 0.53555153004063D-03 0.95596464063430D-03
|
|
0.30762594511034D-03 0.92899563489767D-03 0.45423059557782D-03
|
|
-.47003565079475D-04 -.12173564076072D-03 0.69472989577793D-03
|
|
0.23235999767749D-03 0.90047592388458D-03 0.29189674613503D-03
|
|
-.13935919857846D-02 0.59467097648924D-03 -.47805951548792D-03
|
|
-.23185931107918D-03 -.99504710073457D-03 0.26787662329286D-02
|
|
-.68894614374725D-03 -.94807278338868D-03 0.77380765491317D-03
|
|
0.27743274925806D-02 0.24705990236003D-02 -.46294876444530D-03
|
|
-.40474998743444D-02 -.34902142436490D-03 -.35847872099066D-02
|
|
-.32194358660738D-02 -.82134643307841D-03 -.49909179845238D-03
|
|
0.77651598988746D-03 -.25423042091300D-03 -.28245927306019D-02
|
|
-.46850040340446D-02 0.23618876586331D-03 0.36307831277385D-02
|
|
0.58359405755092D-03 0.12044706461909D-03 -.51541850287368D-03
|
|
-.20701086910579D-03 0.14262098656675D-02 0.41502832723928D-03
|
|
0.31875307913166D-03 0.17905613988943D-02 -.20050747168861D-02
|
|
-.68266176265176D-03 -.17600947076839D-02 -.62853831128693D-03
|
|
-.27992596203630D-03 0.21750956205983D-02 0.48419506352260D-02
|
|
-.69175963129390D-03 0.19894665653162D-02 -.14915037718004D-02
|
|
0.35933168131698D-02 -.76534542605816D-03 0.11513270321514D-02
|
|
-.30252019743627D-02 -.13563330491277D-02 0.39118972563390D-03
|
|
-.58514899517675D-03 0.26082624924686D-03 0.25547228728645D-02
|
|
-.11333472043748D-02 -.12200343608098D-02 -.17048281781863D-03
|
|
0.15357562138927D-02 -.57191538418024D-03 -.99571595784155D-03
|
|
0.53642494376780D-03 -.39004727444359D-03 0.15181734191496D-02
|
|
-.68556802470258D-03 -.24944718390726D-03 0.33213038413184D-03
|
|
0.16683697704372D-03 -.77791290262128D-03 0.10343477351268D-02
|
|
-.98713598303456D-03 -.92762190448478D-03 -.76593425888590D-03
|
|
0.37892796850651D-03 -.86407401860093D-03 0.54558904134561D-03
|
|
0.12519599521351D-02 -.97676586940846D-03 0.63109560297807D-03
|
|
-.19461967749973D-03 -.95927829076889D-03 0.69261380556920D-03
|
|
0.50506128741126D-03 -.51912010430655D-03 -.32379562924069D-03
|
|
-.40495110685112D-03 -.58393979221415D-03 0.93572550189334D-03
|
|
-.15094404594049D-02 0.24376053058795D-03 -.57652954947510D-03
|
|
0.15085045044002D-02 -.18818016161726D-02 -.15933354469545D-02
|
|
0.29239649353892D-03 -.41475438306377D-03 -.45333460099138D-03
|
|
0.35401546333682D-03 -.67320030017919D-03 0.27883765393792D-02
|
|
-.32981721501227D-02 0.32708048905105D-02 -.22687392173576D-02
|
|
-.18584478553058D-02 -.53105062785235D-03 -.34711659970031D-02
|
|
0.55792628429262D-03 0.26015076609932D-02 0.97979711758802D-03
|
|
-.70930448753110D-03 -.45853563481120D-02 -.42516083587906D-02
|
|
0.75193053386077D-03 0.65262222871698D-03 0.13574868602183D-02
|
|
-.14434181375794D-02 -.12798851308147D-02 -.44763235761986D-03
|
|
-.19508070811581D-02 0.12782456431478D-02 0.16028285473696D-02
|
|
0.37099876689795D-03 0.96831522386201D-03 -.13602071310494D-02
|
|
-.10580097223754D-03 -.51438722934834D-02 0.25252059783379D-03
|
|
-.23839165897668D-02 0.23587068132274D-03 0.10320140955195D-02
|
|
0.30377063714323D-02 -.46789508185019D-03 0.19253131885463D-02
|
|
-.13310676589400D-02 0.52431830098118D-03 -.23871563224272D-02
|
|
0.49928228489674D-03 -.26790049733182D-02 -.82464353733619D-03
|
|
0.29719986087615D-03 0.86746462607077D-03 -.14109085564484D-02
|
|
0.14052573644237D-02 0.38768069116699D-03 0.26782948425168D-03
|
|
0.75629605557452D-03 -.14108703453977D-02 -.78025070638411D-04
|
|
-.56183590451996D-03 -.11199888213111D-03 -.76211188454809D-03
|
|
0.10806495445612D-02 -.50619083802834D-03 -.49001174151781D-03
|
|
-.48673750245001D-03 0.12700832237544D-02 -.11000573183895D-02
|
|
0.11111390596819D-02 0.45470509926851D-05 -.28875461710770D-03
|
|
0.16990390550344D-02 0.50061304149372D-04 0.50536963535293D-03
|
|
0.66165324716929D-03 -.96421613214106D-04 -.78644394075349D-03
|
|
0.39688864034036D-03 0.57644794766566D-03 0.14007294765388D-03
|
|
0.24614373479194D-03 -.59932870537426D-03 -.84730286998579D-03
|
|
-.15944153495582D-02 0.45070542781317D-03 -.86015600586967D-03
|
|
0.25204679214342D-02 0.20404219573197D-02 -.13009858291805D-02
|
|
-.67122881514802D-03 0.25832770533246D-02 -.69165578666800D-03
|
|
-.73018066451066D-04 0.37834638927117D-03 0.12529550490712D-02
|
|
0.32849294687412D-03 0.97854220592821D-03 0.14532795831388D-03
|
|
-.14351077665450D-04 0.18595926607079D-02 -.53020961633612D-03
|
|
0.24743269280757D-03 -.61072002216562D-03 0.18720123758107D-02
|
|
-.13634844389682D-02 -.52061614813486D-03 0.48577453758786D-03
|
|
-.14322605639792D-02 0.10462322164762D-02 -.35614058757616D-03
|
|
-.49301519959091D-03 0.21695700489288D-05 0.11685807517205D-02
|
|
0.78264631900353D-04 -.11969142801994D-02 0.11874084349444D-02
|
|
-.10114799409625D-02 0.96485865491801D-03 -.80089354754806D-03
|
|
-.48652349488137D-03 0.45973086323442D-03 0.12103132419382D-02
|
|
0.27335444367653D-03 -.37193501362931D-03 -.35595737261736D-03
|
|
0.37904812376079D-03 0.25600512190500D-03 0.69602277734486D-03
|
|
0.66889844084639D-03 -.72974455544633D-03 0.15537614605456D-02
|
|
-.56987744479769D-03 0.30496133689799D-04 0.33051251265309D-02
|
|
-.22617479348880D-02 -.95398852479292D-03 0.11731208595250D-02
|
|
0.92877623958445D-04 -.15950718006127D-02 -.41302186446755D-04
|
|
-.50768398919293D-03 -.59552900478513D-03 0.97463389562289D-03
|
|
-.12899806359764D-02 -.28174836823402D-03 0.10299660504878D-02
|
|
0.12551329295958D-02 -.13776332383134D-02 -.34792532777735D-03
|
|
-.37027975967483D-03 -.20315880333887D-03 -.15689184489483D-02
|
|
-.16012484626879D-02 -.29753628964505D-03 -.59956328595284D-03
|
|
0.13947696249464D-03 -.10721747162298D-02 -.52971889332577D-03
|
|
0.12505171129647D-02 -.51086932635522D-03 -.81921846949654D-03
|
|
-.12151980614452D-02 0.16664658794565D-03 -.19878469972781D-03
|
|
0.10429977385097D-03 -.14618845022931D-02 -.50846192582316D-03
|
|
-.65949744501395D-03 -.36234157210398D-02 -.20281952393785D-04
|
|
-.13773857951175D-02 -.11513468689769D-02 -.23426409723469D-02
|
|
0.12507241579427D-02 0.96241454832467D-03 -.35999162006029D-03
|
|
0.27037719822297D-03 -.59714793409753D-03 -.83841249039913D-03
|
|
-.61850144189877D-03 -.13444105825889D-02 -.16281538261152D-02
|
|
0.20652152427488D-02 0.15645543094233D-02 0.12285468725099D-03
|
|
0.93109601359007D-04 0.18129249744832D-02 -.20504664739970D-03
|
|
-.11877106325905D-02 0.19227907198763D-03 -.11900258067696D-02
|
|
0.13122267501376D-02 0.12029074523213D-02 -.44315895831840D-03
|
|
0.15614949906456D-02 0.15813962427343D-02 0.10322081908336D-02
|
|
-.15819107109375D-02 -.59154405886288D-03 -.80406789599306D-03
|
|
0.34654938704600D-03 0.61389498084924D-03 -.56887336647454D-03
|
|
-.27951542940833D-03 -.30993729541004D-03 0.54462495705262D-03
|
|
0.34625224720045D-03 0.45886629864507D-03 -.61486754111596D-04
|
|
0.67529871512265D-03 0.11735196357698D-03 -.45345891865851D-04
|
|
0.81492230360600D-03 -.28099470720392D-03 0.15396044731188D-02
|
|
0.14046552400208D-02 0.44468706499518D-03 0.13337151962254D-03
|
|
0.31169510901069D-03 0.40675931103024D-04 0.61165017047103D-03
|
|
0.52118799083630D-03 -.93982932171463D-03 0.22810475752745D-02
|
|
0.20310300664814D-03 -.58352407202999D-03 0.14705838972634D-03
|
|
0.20559683800405D-02 0.11979921904556D-02 0.56647706260725D-03
|
|
0.89417346891490D-03 -.11471775157347D-02 0.56873349659516D-04
|
|
0.14971056230315D-02 -.16390099028984D-02 -.60424763300059D-03
|
|
0.70754413202090D-03 -.10978577822227D-03 -.37405341147609D-03
|
|
0.16588505725083D-02 0.70142515020186D-03 0.61552921669315D-03
|
|
0.15073329625536D-02 -.12352462480938D-02 -.70005992834462D-04
|
|
0.29413682894134D-03 -.64944874386734D-03 0.30778220987742D-03
|
|
-.49891689243796D-03 0.21557521667716D-03 -.71638520764544D-03
|
|
-.28840807398649D-03 -.66448875206800D-05 0.11973814300826D-03
|
|
-.32666370270656D-03 -.58600566140730D-03 0.33170867355158D-03
|
|
0.49679054033032D-03 -.73876581781688D-03 0.14015398794345D-02
|
|
0.11330304412583D-02 -.79124408610728D-03 0.11957794442042D-03
|
|
0.22176242063188D-02 0.13559785866577D-02 0.62969188145566D-03
|
|
0.11673474653989D-02 0.24682335138566D-03 0.51189045919167D-03
|
|
0.94478329203987D-03 -.61909206801405D-04 0.13374561003722D-03
|
|
cycle = 20 UFF energy = 0.3743420003 |dE/dxyz| = 0.028037
|
|
-6.08353145532288 -5.39224070598474 -4.76866509604272 c
|
|
-5.25645635813187 -7.16370858996113 -4.01005259825700 h
|
|
-3.98938180258140 -4.04913173794183 -6.27125610870314 c
|
|
-3.76317844382716 -1.39397851931412 -6.24483591204667 n
|
|
-1.64563470782280 -0.81575400754863 -7.78728531277681 c
|
|
-0.71203486337788 -3.00027207953561 -8.77332749614279 c
|
|
-2.38741471229155 -5.10912545984914 -8.20561985108578 n
|
|
-1.31017349800897 -7.65864740235047 -7.74885124350201 c
|
|
-1.04444468038152 -8.52570332725374 -9.65018742853534 h
|
|
-2.71617273907799 -8.94192123593379 -6.86399443923213 h
|
|
1.43300497114769 -3.28928239462360 -10.63932132368492 c
|
|
1.89438631885096 -1.54129581650249 -11.71770652857775 h
|
|
0.91960615413998 -4.76019441867728 -12.05533225714654 h
|
|
3.15759149968927 -3.88684329639152 -9.58823029313462 h
|
|
-0.91992445496796 1.63400637362257 -8.15871147850568 c
|
|
1.11143989151390 2.26508832587553 -9.72058659289791 o
|
|
-7.05987448772578 -3.75386345503017 -2.69972810129736 n
|
|
-6.48892312966389 -1.87654262571155 -2.87402144669011 h
|
|
-8.41620277657783 -6.05028352202331 -6.43002944774782 c
|
|
-9.28696589497892 -4.22108196400641 -7.05798597094326 h
|
|
-10.37538303294227 -7.51642438254144 -4.85664051221900 c
|
|
-9.54186057402317 -9.29338875895206 -4.09590966922736 h
|
|
-12.08605984050890 -7.97138377057653 -5.98766965376492 h
|
|
-11.01372215396837 -6.37612581195656 -3.20978081092868 h
|
|
-7.80045863150975 -7.63416691023254 -8.77530000879716 c
|
|
-6.92221060598176 -9.46511655175682 -8.24283812114679 h
|
|
-6.53352572679040 -6.58931982722604 -10.08191133253568 h
|
|
-9.56071368010392 -8.03785139070615 -9.85741491628911 h
|
|
-1.54334700067891 6.20660789587863 -7.09140312870928 c
|
|
0.47993336034999 6.23267555913052 -7.64296142590087 h
|
|
-1.68548936070795 7.11599389135957 -4.33117250025613 c
|
|
-3.35406757693668 5.98106795838723 -2.59267143695597 n
|
|
-2.96600960166162 7.24574034674330 -0.25659844989374 c
|
|
-1.21662713109356 9.09609134682191 -0.59461773600326 c
|
|
-0.60235655984421 9.38232429390542 -3.26379817321933 n
|
|
2.03028127719136 10.01706238495460 -3.99836808231161 c
|
|
2.15695979692008 12.12005297911197 -3.95988271145377 h
|
|
2.40446865144295 9.58614120716173 -6.01861927416863 h
|
|
-0.30664571168570 10.99909412703325 1.33313962612835 c
|
|
-1.63311392765139 11.31123401595627 2.93764089967069 h
|
|
-0.04693503907062 12.85817717533679 0.38335629847979 h
|
|
1.53764147596833 10.34323682172534 2.11676706762802 h
|
|
-4.35688070553762 6.61966009452972 1.82667498798556 c
|
|
-4.03282094802674 7.85209821004824 4.14164360118064 o
|
|
-2.63367032628113 3.62617983768494 -7.38276808553398 n
|
|
-3.63920931092807 3.04429708925529 -5.79446821165234 h
|
|
-3.06613772419518 7.93232596032636 -8.91906440191000 c
|
|
-5.11151453739893 7.78087691719436 -8.37836699949725 h
|
|
-2.75767257150214 7.00329998211584 -11.65994640135027 c
|
|
-3.85709910834052 8.18665384661951 -13.00355725278999 h
|
|
-3.45845824967716 5.03191818107087 -11.86249777679133 h
|
|
-0.72832228781148 6.99613123146703 -12.22190660002413 h
|
|
-2.29273732519473 10.72305602849069 -8.84168572601885 c
|
|
-0.26645294760593 10.96188805727036 -9.33966780303683 h
|
|
-2.66708345927223 11.55884479970189 -6.95273171536519 h
|
|
-3.44457800611977 11.83227260882052 -10.21148274154849 h
|
|
-7.70997200811457 3.86033263968751 3.73830026826122 c
|
|
-6.70688052091295 4.45695179069611 5.48219290907829 h
|
|
-7.49210630079530 0.96463283427301 3.57261743023471 c
|
|
-7.14977830058939 -0.25365389202113 1.23070568706947 n
|
|
-6.96851200507795 -2.87515193260918 1.77990002347943 c
|
|
-7.27838090936177 -3.22116274614061 4.30520122090028 c
|
|
-8.05646322875864 -0.87037373373288 5.51128855147592 n
|
|
-7.23183437559370 -0.29778319254494 8.13028847180585 c
|
|
-8.66645943611375 -1.18139257835611 9.39507215310853 h
|
|
-7.43027691309357 1.74189770529933 8.58698056407261 h
|
|
-7.39178550507048 -5.70954425216406 5.70356714463591 c
|
|
-7.89102595559221 -7.35496915075120 4.48946981896797 h
|
|
-8.85634613194778 -5.58870674764881 7.20841528168560 h
|
|
-5.50731931133888 -6.07816456535492 6.57250656830099 h
|
|
-6.68965325001754 -4.59729234148498 -0.11803358056724 c
|
|
-6.35525947469237 -7.17593786368762 0.35680628727314 o
|
|
-6.60630965554228 5.09793208221412 1.46223002293775 n
|
|
-6.32022393094205 3.83926346210897 -0.02709196498965 h
|
|
-10.50108257594601 4.77930849379071 3.87384682328965 c
|
|
-11.42090567658881 4.30215017762033 2.02242372669823 h
|
|
-10.57979446278144 7.66738948115850 4.23274868376058 c
|
|
-12.55560142475578 8.38602864167367 4.25803474027077 h
|
|
-9.58927297328142 8.64266860438226 2.65507378143066 h
|
|
-9.60437707258866 8.22847171697551 6.01303610796160 h
|
|
-12.05577446246160 3.58195524756915 6.00525669485044 c
|
|
-11.21727800965033 4.00217901029640 7.88380221144871 h
|
|
-12.22145236469429 1.50475134929318 5.74519179746403 h
|
|
-14.02220036138292 4.33728694993754 5.97917280450871 h
|
|
-4.60669444209022 -1.16491649375173 8.89798965232384 c
|
|
-2.47646597512528 -0.01158554074702 7.98943268792384 c
|
|
-4.39458730614582 -2.94675725969436 10.77282496792267 c
|
|
-0.18880393823948 -0.66608915242903 8.98458477303519 c
|
|
-2.60373443211331 1.41539986858276 6.50518344883667 h
|
|
-2.10147836463579 -3.58617710638078 11.71946993262594 c
|
|
-6.06794961832064 -3.85742931188354 11.55242252588263 h
|
|
2.03968041777063 0.29530646149190 8.30367480019333 c
|
|
-0.02641489341517 -2.42515951892523 10.81354409854687 c
|
|
-1.92601116784990 -4.99806410721453 13.20478763614551 h
|
|
3.99176648542506 -0.70297201829933 9.57091332376048 c
|
|
2.26711775070964 1.71114763447510 6.83953230832021 h
|
|
6.72390365367010 -0.16332139980617 9.00801562793396 c
|
|
7.00369505705503 1.91893171669333 8.94999261481474 h
|
|
7.89490152844448 -0.89519599067539 10.59635952094429 h
|
|
1.14300666690231 -7.81633627529973 -6.26285124177418 c
|
|
1.22468551832362 -7.36529118722756 -3.71455304354780 c
|
|
3.24586390792365 -8.75582581242024 -7.45848273157507 c
|
|
3.40251608164034 -7.87588760100384 -2.42872189607237 c
|
|
-0.42788486282523 -6.63570875451526 -2.72137669051044 h
|
|
5.39753994702467 -9.22862423052543 -6.14996336808981 c
|
|
3.21051595021537 -9.17077197069939 -9.47455132874105 h
|
|
3.76083279743612 -7.55425667201063 0.04652606652255 c
|
|
5.43911249084537 -8.79139768119947 -3.64377025905149 c
|
|
7.06515764622939 -9.97733738176971 -7.09199316398384 h
|
|
6.08674239916241 -8.19616586691859 0.81733108752886 c
|
|
2.33120782318262 -6.81464295161892 1.31397541492743 h
|
|
4.15265551733868 8.89864397164004 -2.41683695523353 c
|
|
4.66495937025704 6.36175166085528 -2.42829958618485 c
|
|
5.79098459761316 10.52717963209245 -1.22591106322491 c
|
|
6.80650843002267 5.52086702402676 -1.25966737475423 c
|
|
3.40548647659727 5.03648597401939 -3.38532974738594 h
|
|
7.89523124801160 9.64988371153728 -0.05472602985586 c
|
|
5.45479199089593 12.55856141100695 -1.23868857184595 h
|
|
7.57846472607523 3.12222252434255 -1.15743562666314 c
|
|
8.37762140984566 7.15114666668862 -0.09775911626009 c
|
|
9.20275264046504 10.93645864599158 0.88052054472726 h
|
|
9.75991832305853 2.82398546470628 0.09558328428055 c
|
|
6.54688226648153 1.55977346801560 -1.99433694124016 h
|
|
11.00136594673593 0.32001399096271 0.60843081934384 c
|
|
7.08806388978446 -7.78939915804710 3.44743991109421 c
|
|
7.57040707771865 -1.42735056341434 6.57653783429003 c
|
|
7.05421454640548 -3.91598696975022 6.14681945843371 c
|
|
8.88590212856648 -0.09221703251171 4.81545608111245 c
|
|
7.73950528460917 -5.03578649520670 3.93432426274557 c
|
|
6.06484556421273 -5.01190818508361 7.58164173971124 h
|
|
9.59072491048059 -1.18947129078673 2.59497326474076 c
|
|
9.36989044992945 1.87748723676251 5.17375512615094 h
|
|
9.06345801543036 -3.67358752061896 2.19393766032756 c
|
|
9.69362178921139 -4.57803697444046 0.45653804996101 h
|
|
11.16806199377805 -0.72994958454629 -1.20509994872896 h
|
|
12.96050321374087 0.67108492259324 1.29344357727858 h
|
|
8.82869782223668 -8.94856881646355 3.68708942839325 h
|
|
5.67537993696955 -8.51121644410716 4.82605190135260 h
|
|
1.80411698016568 -0.91008213509309 -2.26487301771868 cl
|
|
1.14068037925173 2.64231859991682 1.81083363631654 cl
|
|
-0.42451348511399 -2.53408599818686 2.43857197885286 cl
|
|
3.12645119724738 -3.05495185256158 11.89137228693851 s
|
|
8.12822622857331 -9.36325467934616 -1.65855017659761 s
|
|
11.10796557911360 5.71767515233525 1.31616873800703 s
|
|
1.89560284946967 -0.53724889958707 1.06721560802680 c
|
|
3.80385511250935 -1.02381141906315 1.80226177829066 h
|
|
0.16048406242067D-02 0.22291031547556D-02 0.77876003717069D-04
|
|
0.52153926563243D-03 0.55117424668252D-03 -.12780548562445D-03
|
|
0.13857147552708D-02 -.33313582265774D-02 -.39245518306947D-03
|
|
-.42002583794875D-02 0.17329193835886D-02 -.12156448249021D-02
|
|
-.38715364201062D-02 0.26739890545083D-02 0.63226437138997D-03
|
|
0.26988541232025D-03 -.25181674850607D-02 0.12878819649867D-02
|
|
0.57020929100531D-03 0.58213818684933D-02 -.19896965937657D-02
|
|
0.82569394801522D-03 -.15563757813794D-02 0.76136452707254D-03
|
|
-.26275698970563D-03 0.85112404681224D-03 -.17283858908480D-02
|
|
-.14287451227126D-02 -.16082617870062D-02 -.82491275499127D-03
|
|
-.15960407088916D-02 0.73717966239482D-03 0.13778021319126D-02
|
|
0.36601093371602D-02 0.28717725742758D-02 -.36679798778581D-02
|
|
-.14973551598502D-02 -.17683202900124D-02 -.25891730997802D-02
|
|
0.29707949373333D-02 -.14493834066846D-02 0.23959430604529D-02
|
|
-.45216186595498D-03 0.24630102217795D-02 -.86120720572618D-03
|
|
0.65272823401664D-04 0.18915041776696D-02 -.66631541561191D-03
|
|
-.14959292314160D-02 0.47786340692410D-03 0.14573502526885D-03
|
|
-.69111924907823D-04 -.38336841013444D-03 0.84527603218819D-03
|
|
0.10669101984130D-02 0.45289372898777D-03 0.30488497364405D-04
|
|
-.35372811101931D-03 0.71428077236821D-03 0.24026820773208D-04
|
|
0.90751527262197D-03 0.81425440131066D-03 0.38773918152639D-03
|
|
0.11320366940425D-02 -.17729067753337D-03 0.96735390549143D-03
|
|
-.11011722394356D-02 0.48081654520076D-03 0.62554611150316D-03
|
|
0.63332054779340D-03 0.54695437568771D-03 0.92269185461380D-03
|
|
0.27249507583945D-03 0.82278788187899D-03 0.36870699177447D-03
|
|
0.16326433034834D-04 -.25935689221106D-03 0.64702377597047D-03
|
|
0.23538331784645D-03 0.84554510366752D-03 0.20109248984284D-03
|
|
-.13412352158786D-02 0.47429750855575D-03 -.53516826917061D-03
|
|
-.22549314175882D-03 -.10613007277397D-02 0.23575064762055D-02
|
|
-.41988179335644D-03 -.84560558172739D-03 0.61629039986946D-03
|
|
0.24578161650648D-02 0.21739317462491D-02 -.26830006063276D-03
|
|
-.36825467282869D-02 -.58908060287371D-03 -.33537714409905D-02
|
|
-.28841430018968D-02 -.65642689562900D-03 -.41377686727660D-03
|
|
0.86952031676958D-03 -.15565146372051D-03 -.23245859921146D-02
|
|
-.42781711972029D-02 0.29810719294413D-03 0.32283894542678D-02
|
|
0.42813686698554D-03 0.42096527461990D-04 -.53092497404789D-03
|
|
-.35417919509396D-03 0.14298280421642D-02 0.27663677099646D-03
|
|
0.37186237828183D-03 0.15008072908879D-02 -.20328314219344D-02
|
|
-.70599308769866D-03 -.18059047752602D-02 -.12424298251520D-02
|
|
-.10305907904925D-02 0.21616481760256D-02 0.52874339351360D-02
|
|
-.62428873078293D-03 0.24096248169327D-02 -.18125210642431D-02
|
|
0.41343025661351D-02 -.11176865279728D-02 0.13317048266702D-02
|
|
-.25019869281373D-02 -.11367597690681D-02 0.31552877679785D-03
|
|
-.48437547481278D-03 0.31213467302119D-03 0.24386058142228D-02
|
|
-.10255506282056D-02 -.11250365383324D-02 -.56195679949487D-04
|
|
0.13032471835719D-02 -.48911699544750D-03 -.83445548755940D-03
|
|
0.43516755550933D-03 -.26318273758317D-03 0.12935246489424D-02
|
|
-.77441250063057D-03 -.20342548147986D-03 0.36557209844985D-03
|
|
0.17166080258550D-03 -.70760690739388D-03 0.90854900616556D-03
|
|
-.96274188716143D-03 -.65135770756486D-03 -.79219502961144D-03
|
|
0.30353708027743D-03 -.86528523464327D-03 0.49402756692127D-03
|
|
0.12917367301832D-02 -.85910645330405D-03 0.45231566029755D-03
|
|
-.17883051127204D-03 -.83289099953069D-03 0.55149239949096D-03
|
|
0.60599563086056D-03 -.43847270211530D-03 -.35864197083258D-03
|
|
-.42978215336527D-03 -.43520643601199D-03 0.95273261796464D-03
|
|
-.14214710834783D-02 0.37811594571243D-03 -.63122776889431D-03
|
|
0.14915606707094D-02 -.15483284136522D-02 -.15458813544277D-02
|
|
0.38028620498499D-03 -.27737553043952D-03 -.18109304799772D-03
|
|
0.39594663410880D-03 -.86882128856927D-03 0.24254990649861D-02
|
|
-.28594314820037D-02 0.31049665352020D-02 -.21553203385777D-02
|
|
-.16842591880195D-02 -.48889792823139D-03 -.30485295969301D-02
|
|
0.59153028302204D-03 0.21552633527514D-02 0.96172107019301D-03
|
|
-.78248550458825D-03 -.41058574854458D-02 -.38756825963712D-02
|
|
0.62425705384719D-03 0.66903691258606D-03 0.11629658913917D-02
|
|
-.15014506864937D-02 -.11269358690332D-02 -.38594711298975D-03
|
|
-.17029710710092D-02 0.13841104259604D-02 0.15031777574874D-02
|
|
0.20078209040432D-03 0.14602894846599D-02 -.12548086551324D-02
|
|
-.35519119538681D-03 -.54357487891219D-02 -.38365973831666D-03
|
|
-.26245722749939D-02 0.36860449900992D-03 0.13050037584982D-02
|
|
0.35624611145722D-02 -.48242220196946D-03 0.20569605671995D-02
|
|
-.11552746231519D-02 0.53243096184258D-03 -.19949147692195D-02
|
|
0.48358541356038D-03 -.25516288844012D-02 -.66725381575537D-03
|
|
0.19179437465980D-03 0.73980391351280D-03 -.12813686287111D-02
|
|
0.11701757505875D-02 0.12609054064970D-03 -.76350942025795D-05
|
|
0.49855769677119D-03 -.12741024078606D-02 -.32591224226289D-04
|
|
-.59999087980207D-03 -.19710489511417D-03 -.83812530289125D-03
|
|
0.10168377152461D-02 -.38537821607584D-03 -.44465628640755D-03
|
|
-.71755988683404D-03 0.11803000896555D-02 -.92905837017070D-03
|
|
0.10582076541891D-02 0.25695739299347D-04 -.33836417604948D-03
|
|
0.15947706396032D-02 0.17201209651507D-03 0.67204994899293D-03
|
|
0.56393338635239D-03 -.47359425198121D-05 -.68139983204898D-03
|
|
0.40747671911412D-03 0.57491609038166D-03 0.27680667206680D-03
|
|
0.15697037235031D-03 -.72009799659591D-03 -.79588740919814D-03
|
|
-.16438337542367D-02 0.44777963736023D-03 -.71781175175217D-03
|
|
0.23168720375473D-02 0.18209673637250D-02 -.12508175306171D-02
|
|
-.60423369089152D-03 0.22792849606589D-02 -.64416861155894D-03
|
|
0.16945142340909D-04 0.17768633866330D-03 0.12233501414985D-02
|
|
0.29584988103686D-03 0.84683660136595D-03 0.12512705745890D-03
|
|
-.44106872092965D-04 0.17069851035380D-02 -.57202800317834D-03
|
|
0.27050511861904D-03 -.64797503079826D-03 0.17506002406844D-02
|
|
-.11747577347476D-02 -.50965008156529D-03 0.45449103087163D-03
|
|
-.12076333201173D-02 0.92905784562453D-03 -.32918932005301D-03
|
|
-.38090748145989D-03 -.97313964208548D-04 0.11204266143246D-02
|
|
0.86498693803593D-04 -.11179783249694D-02 0.11164753854297D-02
|
|
-.91129369683741D-03 0.90385149772387D-03 -.74649298907910D-03
|
|
-.38581047215745D-03 0.50669180275564D-03 0.94184864840028D-03
|
|
0.27521397781704D-03 -.27086911316623D-03 -.25111622803194D-03
|
|
0.35607484432373D-03 0.32544853648190D-03 0.60963776031069D-03
|
|
0.58889859229953D-03 -.62954117642791D-03 0.13873443578048D-02
|
|
-.53767160975710D-03 0.17034122515648D-03 0.29923646714176D-02
|
|
-.20372929463437D-02 -.79805399267972D-03 0.10322282577717D-02
|
|
0.27265587499224D-03 -.14269657914694D-02 -.90695650606010D-04
|
|
-.42493532615626D-03 -.51200845399737D-03 0.88158633069609D-03
|
|
-.12453300330535D-02 -.18785263248250D-03 0.93318132503822D-03
|
|
0.12698434206148D-02 -.12588616025405D-02 -.32674770329192D-03
|
|
-.26456424528859D-03 -.18044673525961D-03 -.13998124268005D-02
|
|
-.14088793851061D-02 -.24413467006431D-03 -.48471638019253D-03
|
|
0.27055083456940D-03 -.98379145009274D-03 -.48193541724328D-03
|
|
0.11924734858351D-02 -.48923952435989D-03 -.75509968992832D-03
|
|
-.11050625726752D-02 0.16314077046710D-03 -.14268164469549D-03
|
|
0.64021482587494D-05 -.12270997696488D-02 -.34731701747119D-03
|
|
-.69016884841843D-03 -.33737469735344D-02 -.18724274220311D-04
|
|
-.12957981734562D-02 -.10403463432937D-02 -.20956482107488D-02
|
|
0.13009514076033D-02 0.96643175368217D-03 -.13791374879898D-03
|
|
0.23087277239003D-03 -.56510121680666D-03 -.72847078507694D-03
|
|
-.69470263739225D-03 -.12868165501793D-02 -.15159577925998D-02
|
|
0.19785836927111D-02 0.14717296219678D-02 0.23340748268295D-03
|
|
0.14164549250515D-03 0.16280026754126D-02 -.11448756325242D-03
|
|
-.10539706739455D-02 0.10137519985662D-03 -.10501424053350D-02
|
|
0.13060610343054D-02 0.11416466190526D-02 -.27022950437721D-03
|
|
0.14887728302522D-02 0.14843956092150D-02 0.98392432195040D-03
|
|
-.14387900432014D-02 -.60956574354887D-03 -.74935049854090D-03
|
|
0.19439092127643D-03 0.35281222316254D-03 -.57999845694102D-03
|
|
-.20242886111457D-03 -.26317664309656D-03 0.42194267403897D-03
|
|
0.28582413740968D-03 0.34151752337782D-03 -.47431399680499D-04
|
|
0.54645671816826D-03 0.14493939057307D-03 0.28977412777218D-04
|
|
0.64627650856221D-03 -.31175219022290D-03 0.14294091889858D-02
|
|
0.12485494979137D-02 0.51178992139247D-03 0.13929869600515D-03
|
|
0.22478268840736D-03 -.45982302652655D-04 0.49540874528078D-03
|
|
0.39581041290211D-03 -.87620726195214D-03 0.20607885521420D-02
|
|
0.19884218917518D-03 -.45565036319611D-03 0.50121078404028D-04
|
|
0.18123695956081D-02 0.11589482358199D-02 0.51076825977817D-03
|
|
0.81403075317865D-03 -.10535953213340D-02 -.63110581077947D-04
|
|
0.13328750757336D-02 -.14697838765371D-02 -.61929737007265D-03
|
|
0.63423550746204D-03 -.15535823356470D-03 -.41782765886122D-03
|
|
0.14915756553367D-02 0.62942243036963D-03 0.53002057674854D-03
|
|
0.13527518687350D-02 -.11353097355797D-02 -.62279460165914D-04
|
|
0.17833664536099D-03 -.61235975494114D-03 0.36324638485067D-03
|
|
-.43817728556649D-03 0.13608909830695D-03 -.88199569686752D-03
|
|
-.26046476424497D-03 0.11296485038922D-03 0.14242394436572D-03
|
|
-.48415397265162D-03 -.65466112722609D-03 0.39838852909145D-03
|
|
0.36295335942717D-03 -.81244386276298D-03 0.13949417960002D-02
|
|
0.11468142448027D-02 -.78022620793939D-03 -.52690847538433D-04
|
|
0.21008185197107D-02 0.14773467561334D-02 0.68733301636996D-03
|
|
0.11575314188347D-02 0.29245215753188D-03 0.52729000445831D-03
|
|
0.88156341211924D-03 -.40313553604853D-04 0.13930573816614D-03
|
|
cycle = 21 UFF energy = 0.3701672930 |dE/dxyz| = 0.027055
|
|
-6.10224101082030 -5.41521720759211 -4.74287340961055 c
|
|
-5.25197244448038 -7.16401465520599 -3.95584768614093 h
|
|
-4.02191215515298 -4.07335655827074 -6.27399540400931 c
|
|
-3.75776199569656 -1.42104389571177 -6.21739710734643 n
|
|
-1.66399706556283 -0.85022410410695 -7.79288489407709 c
|
|
-0.77321953045526 -3.03190337694963 -8.81709479179262 c
|
|
-2.44358606765990 -5.13991553742192 -8.22751258565582 n
|
|
-1.33179717070015 -7.66814415322741 -7.73769622025195 c
|
|
-1.09233960688027 -8.57740640548918 -9.62280773073509 h
|
|
-2.70479914985089 -8.94638201567896 -6.79547013994262 h
|
|
1.33534041480119 -3.31149251550870 -10.72348165724851 c
|
|
1.67162029066957 -1.58710818626991 -11.89077253705515 h
|
|
0.85755739679892 -4.86818240152534 -12.06052412909638 h
|
|
3.11451919036131 -3.77861023335455 -9.69057588076373 h
|
|
-0.92091670595755 1.59412513800983 -8.16608014773364 c
|
|
1.09996169546717 2.20674954683973 -9.74941513239643 o
|
|
-7.09109005951268 -3.75483847487708 -2.69472802989895 n
|
|
-6.48635421421315 -1.88713357780423 -2.85955757241014 h
|
|
-8.43012452684838 -6.13121686914578 -6.39164947712571 c
|
|
-9.31810427640561 -4.32331810404327 -7.05606084481739 h
|
|
-10.37749364822012 -7.58600203847546 -4.79319952418080 c
|
|
-9.52624394828433 -9.33625154282720 -3.99029610015542 h
|
|
-12.07683333370474 -8.08877993270377 -5.92162552024394 h
|
|
-11.03744154922082 -6.41666081464808 -3.17557049400434 h
|
|
-7.80035147194482 -7.75810702406503 -8.70535928067126 c
|
|
-6.89766498466180 -9.56666475109299 -8.13724562016737 h
|
|
-6.55362464282997 -6.72600759618691 -10.04070737821695 h
|
|
-9.55734786574540 -8.20930552293065 -9.77376420584366 h
|
|
-1.49221480283560 6.17642668329986 -7.09874059656890 c
|
|
0.54274752413490 6.16778492860257 -7.61120318268822 h
|
|
-1.67484107429138 7.13330224453500 -4.35242937785654 c
|
|
-3.32463105485349 5.99001331891050 -2.60136075624821 n
|
|
-2.97159685419664 7.29387694292277 -0.28329478228487 c
|
|
-1.25866975569173 9.17132610522486 -0.63951542841184 c
|
|
-0.61485738898094 9.42290320977390 -3.30655882809994 n
|
|
2.03593202114407 10.02568315274576 -3.99997561639529 c
|
|
2.17944263569379 12.12782166873708 -4.00505809711309 h
|
|
2.44882243714636 9.54612787109692 -6.00171607254192 h
|
|
-0.39603677002966 11.10804927954864 1.27397070713577 c
|
|
-1.80640815281427 11.49445602720430 2.79271467950177 h
|
|
-0.03987646561980 12.93336760034276 0.28792778918394 h
|
|
1.38912794095720 10.42687496888334 2.17080780920822 h
|
|
-4.36051437307768 6.67465887351552 1.80295285467243 c
|
|
-4.06686913376712 7.95012181473395 4.09895481759151 o
|
|
-2.60755901938568 3.60173822033976 -7.36647981867387 n
|
|
-3.58234733762417 3.02254054681937 -5.75769103062912 h
|
|
-2.95848733798993 7.89533613080529 -8.98338029938139 c
|
|
-5.01388230494291 7.78775985964300 -8.47031350296129 h
|
|
-2.62759251333219 6.91568782668424 -11.70431892886228 c
|
|
-3.67949128856029 8.10226443093229 -13.08344242969429 h
|
|
-3.36842965674603 4.95703327027056 -11.88666816515854 h
|
|
-0.59038888076202 6.85770436924394 -12.23587527990633 h
|
|
-2.13902757585081 10.67533444214991 -8.94742505415812 c
|
|
-0.10139934769696 10.87159490996558 -9.41821910885236 h
|
|
-2.53124206870139 11.55660030995713 -7.08304131780189 h
|
|
-3.24837544546356 11.77777825634524 -10.35735480444946 h
|
|
-7.67229156222650 3.88514676794393 3.74991698317484 c
|
|
-6.62056403039161 4.45449503664508 5.47547013545648 h
|
|
-7.52836713098908 0.98000490832358 3.57773405699656 c
|
|
-7.17236682010204 -0.24464695599351 1.23991326830651 n
|
|
-7.04287431538749 -2.86756725541008 1.78855092772738 c
|
|
-7.39381922147898 -3.21036433930054 4.30683782088351 c
|
|
-8.12766362535138 -0.84620192630978 5.51699518025716 n
|
|
-7.25040113607580 -0.29712787521461 8.12366796862900 c
|
|
-8.68764467631051 -1.14043530233807 9.41264606241944 h
|
|
-7.38500048413929 1.74738271288084 8.58159632082699 h
|
|
-7.56605179002728 -5.70170447960258 5.69117600458505 c
|
|
-8.19102595559221 -7.30490088797589 4.47412522744912 h
|
|
-8.96541690901705 -5.53152586886679 7.25337031796484 h
|
|
-5.66547360425670 -6.16337883387743 6.48166571494532 h
|
|
-6.77067290960957 -4.59693037948571 -0.10402234632549 c
|
|
-6.48957818235810 -7.17966768814593 0.38380771433835 o
|
|
-6.57654046878910 5.09760404682802 1.45398045786867 n
|
|
-6.23343173374331 3.81124863954987 -0.00027404647165 h
|
|
-10.44139071026097 4.86809819991394 3.93896594314210 c
|
|
-11.40685205986376 4.40401555478334 2.10745157713197 h
|
|
-10.45591827371303 7.75840510207832 4.28917401720399 c
|
|
-12.41725384324937 8.51340703528916 4.36542068975639 h
|
|
-9.49025402124533 8.70911467714869 2.68156086817998 h
|
|
-9.42448329806830 8.30787107611986 6.04187637820136 h
|
|
-11.98111482175413 3.71337722982042 6.10636041861934 c
|
|
-11.09798824548566 4.12292157103461 7.96699463488186 h
|
|
-12.20163140688737 1.63979400093555 5.85883351617722 h
|
|
-13.93037606711400 4.51227060943872 6.11704950724521 h
|
|
-4.63788090600510 -1.23317126365903 8.85146956241086 c
|
|
-2.49664324035853 -0.08994797692737 7.95805658407664 c
|
|
-4.44196593996344 -3.05789295149546 10.68597850236706 c
|
|
-0.21624924832694 -0.77914425377219 8.94363482952913 c
|
|
-2.61138605858566 1.36742121888952 6.50303798021611 h
|
|
-2.15409331433254 -3.73817844998118 11.61753250203967 c
|
|
-6.12391015507972 -3.96352198477842 11.45146440408394 h
|
|
2.01713613617003 0.19308171870625 8.29681936590532 c
|
|
-0.06912450225517 -2.57379540543232 10.73870882616843 c
|
|
-1.99135880283599 -5.17756667430161 13.07724021517179 h
|
|
3.95739084802205 -0.82489717044573 9.56479322890756 c
|
|
2.25672677609980 1.63984363943580 6.86383793305993 h
|
|
6.69082713615837 -0.25871343590910 9.04391768467641 c
|
|
6.95908550072800 1.82616355915233 9.02603894822429 h
|
|
7.84928847951223 -1.01292635810988 10.63026817119877 h
|
|
1.15039261798348 -7.76495754731489 -6.29662245998992 c
|
|
1.25665209292472 -7.31980773785032 -3.74903587468610 c
|
|
3.25732842936202 -8.65104569824929 -7.52468206022410 c
|
|
3.45496306675988 -7.80505938594019 -2.49073744001510 c
|
|
-0.39764623014321 -6.62726794016424 -2.73266805320444 h
|
|
5.43293616610732 -9.09160371815310 -6.24409393287412 c
|
|
3.20400894459908 -9.05672602770461 -9.54169165394591 h
|
|
3.82687755024732 -7.51389914362832 -0.01428336713578 c
|
|
5.49346588549835 -8.67675282992922 -3.73430985024328 c
|
|
7.10192082851994 -9.80635054546660 -7.20923063358262 h
|
|
6.16271782246815 -8.14648106661990 0.73083532905743 c
|
|
2.39665373936789 -6.81201780121777 1.27547935640937 h
|
|
4.11521458365137 8.92391244408989 -2.35203606210767 c
|
|
4.64886457300857 6.39211964736669 -2.36175254892080 c
|
|
5.70390442816687 10.55967546646105 -1.10620995863499 c
|
|
6.77414935931836 5.56512588769593 -1.15669671393097 c
|
|
3.42545290723205 5.06161630327763 -3.35724377846394 h
|
|
7.78902517289333 9.69460422680118 0.10801347181198 c
|
|
5.34743975728567 12.58700896486818 -1.11505209566364 h
|
|
7.57796080606916 3.17686973921909 -1.07388990435438 c
|
|
8.30208966678985 7.20215618222319 0.05187832798718 c
|
|
9.06273339463756 10.98720317545605 1.07993328525774 h
|
|
9.74714735228008 2.89507468758394 0.20219678939333 c
|
|
6.58347845269934 1.61032856223343 -1.94959945311701 h
|
|
11.02012843041362 0.40330832017693 0.68652058464027 c
|
|
7.16712453313420 -7.78539547831052 3.36440632008989 c
|
|
7.56547057010742 -1.47344292481808 6.59898094911548 c
|
|
7.07458938214603 -3.95869235024481 6.12446025490930 c
|
|
8.87806509939884 -0.09668614685266 4.86896221493917 c
|
|
7.78742826758719 -5.03540288127601 3.90021655162981 c
|
|
6.08286065865808 -5.08654441048386 7.53209752937230 h
|
|
9.61016465104215 -1.15112511939136 2.63676180148258 c
|
|
9.33660268368442 1.87221414657055 5.26143627909056 h
|
|
9.10789580961697 -3.63209902964750 2.19045730460822 c
|
|
9.75456435537114 -4.50055989862839 0.44110245527808 h
|
|
11.21576294516355 -0.61761524081450 -1.14102669938345 h
|
|
12.96779804987204 0.77037382193707 1.39374385775399 h
|
|
8.92088880740355 -8.92932731485539 3.57559038204000 h
|
|
5.76625456646358 -8.55023153310428 4.73251025715476 h
|
|
1.83180189693110 -0.83837887995220 -2.28497735637049 cl
|
|
1.07235300320575 2.62972882673086 1.85014614912452 cl
|
|
-0.46613401702503 -2.57103004944702 2.34821916479703 cl
|
|
3.07532719576628 -3.22871501641069 11.82550647806445 s
|
|
8.20456754482923 -9.24218196072394 -1.77772391922958 s
|
|
11.02951729088724 5.78922669835584 1.49110659846046 s
|
|
1.86220800722885 -0.52989972823684 1.05550631678591 c
|
|
3.76153263641633 -1.01744952574592 1.81332477601517 h
|
|
0.14062058888899D-02 0.20166307288014D-02 0.12482295129180D-03
|
|
0.51336055204741D-03 0.36296131568480D-03 -.83900877392337D-04
|
|
0.12821199250700D-02 -.30342633096142D-02 -.38578550576682D-03
|
|
-.38069561945362D-02 0.17680131189864D-02 -.83260809747196D-03
|
|
-.34578175274549D-02 0.23738054910843D-02 0.50264138044832D-03
|
|
0.42513815476316D-03 -.24021667130390D-02 0.11245868902116D-02
|
|
0.44350913269915D-03 0.51697382773147D-02 -.19189062020145D-02
|
|
0.61782947639589D-03 -.13067735204675D-02 0.69386482939603D-03
|
|
-.35457117284468D-03 0.70277265112891D-03 -.17057452903126D-02
|
|
-.13907661964329D-02 -.15969349831448D-02 -.58042579022985D-03
|
|
-.21800657826284D-02 0.37472083371496D-03 0.17206926304672D-02
|
|
0.34716829827672D-02 0.37087094005142D-02 -.41107243431347D-02
|
|
-.17422036807853D-02 -.22690071895015D-02 -.28269786195567D-02
|
|
0.36737286861248D-02 -.16105919806228D-02 0.28783468548583D-02
|
|
-.36694253445474D-03 0.20919139258570D-02 -.72741132373353D-03
|
|
0.10453628572470D-03 0.17810697629142D-02 -.54935753421898D-03
|
|
-.13533664653311D-02 0.52288860360685D-03 0.65461301297145D-04
|
|
-.67019040723273D-05 -.18269301599830D-03 0.64317707074240D-03
|
|
0.88513967662056D-03 0.36719008707195D-03 0.29334039648985D-04
|
|
-.35335333532098D-03 0.74553111984526D-03 -.37058740491192D-04
|
|
0.84549128076478D-03 0.73265338350214D-03 0.30101129169783D-03
|
|
0.10431496325254D-02 -.32494383996336D-03 0.91206490820241D-03
|
|
-.10645837904338D-02 0.37201625708865D-03 0.41853432029607D-03
|
|
0.52916454025483D-03 0.56934957695871D-03 0.91053141609083D-03
|
|
0.22500279125482D-03 0.70874562355169D-03 0.27620045142422D-03
|
|
0.66845563868901D-04 -.37530558934299D-03 0.60522288017076D-03
|
|
0.23612595375830D-03 0.79615438577029D-03 0.10496844966191D-03
|
|
-.12730916430806D-02 0.36116997801495D-03 -.57990347027646D-03
|
|
-.21122008410452D-03 -.11337470875405D-02 0.20370980360877D-02
|
|
-.15856173389019D-03 -.76340177516258D-03 0.47091218222217D-03
|
|
0.21401530408200D-02 0.19205685987920D-02 -.37876985679485D-04
|
|
-.33060625417111D-02 -.78359027224375D-03 -.31267823565606D-02
|
|
-.25486364642021D-02 -.51528418546367D-03 -.32892631187683D-03
|
|
0.92132706399004D-03 -.50087655375189D-05 -.18405642684648D-02
|
|
-.39002173043282D-02 0.34600567696690D-03 0.28427067305419D-02
|
|
0.32102742461510D-03 -.19466332362119D-04 -.55432835202053D-03
|
|
-.45882102753157D-03 0.13974763835296D-02 0.15006192588561D-03
|
|
0.41956244555259D-03 0.12365000954993D-02 -.20054156166569D-02
|
|
-.72975517530881D-03 -.18547236328496D-02 -.17527652483335D-02
|
|
-.17401720875612D-02 0.21515586985103D-02 0.55433800381089D-02
|
|
-.50664956073137D-03 0.27241907429846D-02 -.20906982982034D-02
|
|
0.45715045186439D-02 -.14288910966242D-02 0.15570838133512D-02
|
|
-.19662990013613D-02 -.88966916217452D-03 0.27727246657995D-03
|
|
-.37839748709072D-03 0.41007611154422D-03 0.23373291729838D-02
|
|
-.92781877298100D-03 -.10077706940059D-02 -.26939847589625D-04
|
|
0.10043105803538D-02 -.42090206408577D-03 -.58364048049852D-03
|
|
0.32777103236820D-03 -.15014373351283D-03 0.10975385761534D-02
|
|
-.85726853158575D-03 -.15551815381163D-03 0.40128637482485D-03
|
|
0.18530483518323D-03 -.64814407402727D-03 0.78438649633601D-03
|
|
-.93900597823631D-03 -.38496348856532D-03 -.82537618113667D-03
|
|
0.22854260679760D-03 -.90036954491185D-03 0.45268504929318D-03
|
|
0.13509190887766D-02 -.76700187915385D-03 0.27874024077475D-03
|
|
-.15989707624781D-03 -.68895235281758D-03 0.39392074305787D-03
|
|
0.69122287633304D-03 -.36827183525368D-03 -.39479262195841D-03
|
|
-.46451682182437D-03 -.27601752679726D-03 0.97470868705720D-03
|
|
-.13282342860876D-02 0.50522069952635D-03 -.68099104240530D-03
|
|
0.14639826988135D-02 -.12253456865476D-02 -.14738867563868D-02
|
|
0.45907883292966D-03 -.16562937070307D-03 0.35978053179386D-04
|
|
0.41067198372643D-03 -.10408945104054D-02 0.20797236129058D-02
|
|
-.24480860762669D-02 0.29108457562764D-02 -.20059580355630D-02
|
|
-.15058868004143D-02 -.45103397106901D-03 -.26572105252295D-02
|
|
0.58601600071725D-03 0.17015761438786D-02 0.93743445195493D-03
|
|
-.85268368444323D-03 -.36340925819109D-02 -.35157902057220D-02
|
|
0.50810720198435D-03 0.68608486825585D-03 0.10036868247603D-02
|
|
-.15181407921744D-02 -.97315416280905D-03 -.32870153651356D-03
|
|
-.14610891066489D-02 0.14442803961884D-02 0.14000555028876D-02
|
|
0.62128672709629D-04 0.18904879195692D-02 -.11644710063989D-02
|
|
-.64765249841553D-03 -.56254003357648D-02 -.96427676249406D-03
|
|
-.27872967273473D-02 0.50927540377383D-03 0.15624664433625D-02
|
|
0.40426865363267D-02 -.54910728993097D-03 0.21411240220231D-02
|
|
-.99270150675228D-03 0.53038642140974D-03 -.16213536810603D-02
|
|
0.45747222273357D-03 -.24533891520528D-02 -.49582066827382D-03
|
|
-.50969260447354D-04 0.78258551396784D-03 -.10018740513754D-02
|
|
0.97007847228070D-03 -.29988949042904D-03 -.47226363314054D-03
|
|
0.29150913290371D-03 -.11331152885827D-02 -.20828724313527D-04
|
|
-.61558400737647D-03 -.26278596272185D-03 -.87513973986330D-03
|
|
0.95518905863369D-03 -.29660005255513D-03 -.39515387042349D-03
|
|
-.90085411904206D-03 0.10869364695256D-02 -.76382312244887D-03
|
|
0.10330499990137D-02 0.49100795225941D-04 -.40631319545475D-03
|
|
0.15065770774658D-02 0.27913690123689D-03 0.80882573954363D-03
|
|
0.45422977432345D-03 0.77497978792691D-04 -.56533809573480D-03
|
|
0.40770910894275D-03 0.57026610724223D-03 0.38131496908836D-03
|
|
0.64629161752773D-04 -.82130645605995D-03 -.74186727584751D-03
|
|
-.16590832730833D-02 0.43919789946019D-03 -.57956586060505D-03
|
|
0.21077636299397D-02 0.16188863924865D-02 -.11932914137681D-02
|
|
-.54478875026510D-03 0.20005652274567D-02 -.60235257708845D-03
|
|
0.80219111266063D-04 0.55901025378304D-05 0.11760551111967D-02
|
|
0.27197165290503D-03 0.72698102018251D-03 0.10580799761796D-03
|
|
-.70195930367094D-04 0.15663694176606D-02 -.60585165663447D-03
|
|
0.30047072994309D-03 -.67771199397718D-03 0.16303484525882D-02
|
|
-.10079034318174D-02 -.49238007205032D-03 0.41679884408232D-03
|
|
-.10092355899648D-02 0.82058511429865D-03 -.30427418450296D-03
|
|
-.27543069020643D-03 -.18964817206573D-03 0.10732515347215D-02
|
|
0.94948293872527D-04 -.10436180058511D-02 0.10468342691280D-02
|
|
-.82067959026636D-03 0.83372494478950D-03 -.68193412872123D-03
|
|
-.29634531093063D-03 0.54957254330142D-03 0.69968787205959D-03
|
|
0.26242588949073D-03 -.18089305591097D-03 -.14625052007563D-03
|
|
0.33801598822692D-03 0.40421883931093D-03 0.53222360388665D-03
|
|
0.51773087377030D-03 -.54191406474863D-03 0.12467936954010D-02
|
|
-.52675820129558D-03 0.29155803282253D-03 0.26822918018807D-02
|
|
-.18355683066705D-02 -.65179356813341D-03 0.90242997930480D-03
|
|
0.41264082904441D-03 -.12597629044388D-02 -.14750066751247D-03
|
|
-.34682469524999D-03 -.43533563524762D-03 0.79931689238070D-03
|
|
-.12037212398343D-02 -.10430707837555D-03 0.84612793294719D-03
|
|
0.12848929342324D-02 -.11447352465210D-02 -.30103070552809D-03
|
|
-.17954340213333D-03 -.15432365919568D-03 -.12468362665060D-02
|
|
-.12354510495278D-02 -.19485553549939D-03 -.38301958945700D-03
|
|
0.39475265233280D-03 -.90028759671255D-03 -.43745478482879D-03
|
|
0.11394926895738D-02 -.46724511071682D-03 -.69568575534228D-03
|
|
-.99307045695653D-03 0.15164296863590D-03 -.10843510949929D-03
|
|
-.89232505754316D-04 -.10099246358894D-02 -.19648769427039D-03
|
|
-.70956045644300D-03 -.31179305271970D-02 -.29900696880172D-04
|
|
-.12148107203097D-02 -.93435920824123D-03 -.18656955815915D-02
|
|
0.13115173767704D-02 0.96124517936793D-03 0.51100624862091D-04
|
|
0.19604876681466D-03 -.53221003655122D-03 -.62689115554163D-03
|
|
-.75071052012220D-03 -.12260273871610D-02 -.14094277392825D-02
|
|
0.18832949194284D-02 0.13717772045763D-02 0.33116198250580D-03
|
|
0.17194135607043D-03 0.14501888301633D-02 -.38206736188235D-04
|
|
-.93092067185139D-03 0.25859186818554D-04 -.92203592839794D-03
|
|
0.12865313598848D-02 0.10806903109693D-02 -.11392806279166D-03
|
|
0.14102059891649D-02 0.13865704197886D-02 0.93681971822253D-03
|
|
-.12957779175627D-02 -.60178992651331D-03 -.69485626760422D-03
|
|
0.63976451620149D-04 0.12389803306798D-03 -.58962326627083D-03
|
|
-.12868414341143D-03 -.20708587983577D-03 0.30621592817015D-03
|
|
0.22972862306773D-03 0.22762858443284D-03 -.33833692042832D-04
|
|
0.42171141267859D-03 0.17415584828144D-03 0.10451695076917D-03
|
|
0.48461586076896D-03 -.35044988536798D-03 0.13368140099716D-02
|
|
0.11075744629800D-02 0.58626542145457D-03 0.14978090502253D-03
|
|
0.14207692854235D-03 -.13170047772447D-03 0.38549573453914D-03
|
|
0.27581919242160D-03 -.82594594969106D-03 0.18641703911588D-02
|
|
0.19782188651637D-03 -.33088809379737D-03 -.43392723597434D-04
|
|
0.15887682392155D-02 0.11303962198801D-02 0.46404457981036D-03
|
|
0.74682770131762D-03 -.97227007947170D-03 -.18513733292932D-03
|
|
0.11866507593199D-02 -.13168859786935D-02 -.64197853520254D-03
|
|
0.57144478556969D-03 -.20364590375620D-03 -.47268499380642D-03
|
|
0.13459300411362D-02 0.56900947420750D-03 0.45350290513100D-03
|
|
0.12174995258310D-02 -.10507624384291D-02 -.56090923710948D-04
|
|
0.66297822031113D-04 -.58584669183712D-03 0.42425391757750D-03
|
|
-.37623749544419D-03 0.65711816863025D-04 -.10383462473237D-02
|
|
-.23854107508239D-03 0.24328409674213D-03 0.17020777607312D-03
|
|
-.62992866692693D-03 -.72934129423399D-03 0.45676510148534D-03
|
|
0.24914769307217D-03 -.87886356634094D-03 0.13822508309450D-02
|
|
0.11672554069932D-02 -.76790089154538D-03 -.20942460792263D-03
|
|
0.19773537198521D-02 0.15687587391932D-02 0.73732108564890D-03
|
|
0.11613702998779D-02 0.31807386496384D-03 0.54449900779120D-03
|
|
0.81137500520061D-03 -.19595275960634D-04 0.14132844190358D-03
|
|
cycle = 22 UFF energy = 0.3662816057 |dE/dxyz| = 0.026021
|
|
-6.15741309634034 -5.44622453572194 -4.65221128412078 c
|
|
-5.28939777479419 -7.17050388661790 -3.82896982369760 h
|
|
-4.09287491378844 -4.12799509943692 -6.23368324750307 c
|
|
-3.77769090844962 -1.48065837568814 -6.16870784308434 n
|
|
-1.71500826273822 -0.93684164551800 -7.79254963032728 c
|
|
-0.88523651173986 -3.12536847733739 -8.84590210513303 c
|
|
-2.55466841414711 -5.22189273460758 -8.20781392399271 n
|
|
-1.41558850928239 -7.72904738043958 -7.67515258332795 c
|
|
-1.21005130543440 -8.69161445040197 -9.53817073209231 h
|
|
-2.75710011587390 -8.98950265717732 -6.66491700544723 h
|
|
1.17517066389171 -3.41602254783426 -10.80063831766262 c
|
|
1.39498200034852 -1.72703956623506 -12.05029690511320 h
|
|
0.72287814983662 -5.04988527354459 -12.05339285086557 h
|
|
3.00273599121117 -3.76264766574036 -9.80082575972947 h
|
|
-0.94555770656238 1.49632929300343 -8.18657421824856 c
|
|
1.05397206753118 2.07326898762119 -9.81126690777805 o
|
|
-7.13807824889495 -3.74280784435859 -2.63242587730729 n
|
|
-6.48639931647761 -1.89101914276934 -2.80186820636311 h
|
|
-8.49333929459090 -6.21844993958258 -6.26892213804895 c
|
|
-9.38810242174754 -4.43267371345225 -6.98272459836052 h
|
|
-10.43284420910275 -7.63132591292823 -4.62273537535280 c
|
|
-9.57276435839335 -9.35070004426398 -3.76284610786844 h
|
|
-12.12811347232531 -8.18245247797742 -5.73516210451064 h
|
|
-11.10099565851985 -6.41248060035641 -3.04506837026731 h
|
|
-7.87141030522396 -7.91477894170404 -8.53690346040549 c
|
|
-6.95475582285336 -9.70065887218170 -7.91980267709042 h
|
|
-6.64359768372843 -6.91848693792624 -9.91642231786015 h
|
|
-9.63265902514859 -8.41103510573076 -9.57796527944170 h
|
|
-1.43781249943585 6.09716406558114 -7.14066609284286 c
|
|
0.60492677654680 6.04353171359639 -7.62363635541895 h
|
|
-1.64551140991241 7.12609897997073 -4.41700725368190 c
|
|
-3.27827922937667 6.00016797462984 -2.63903493506937 n
|
|
-2.94518750904749 7.35713581931285 -0.35096299143966 c
|
|
-1.26182924379943 9.24981231979575 -0.74703989863829 c
|
|
-0.59523014884994 9.44239521610620 -3.41539650709722 n
|
|
2.07244745679362 9.99865422608143 -4.08055700423852 c
|
|
2.24288695360406 12.09817219332278 -4.14090244816738 h
|
|
2.51258603740689 9.45735718722064 -6.06101341093256 h
|
|
-0.43386743993370 11.23091755547235 1.13357441245816 c
|
|
-1.91183306263858 11.69552562699471 2.56709451587856 h
|
|
0.01356027271676 13.01412747913069 0.10650788649109 h
|
|
1.28999493823749 10.53422753293400 2.13524315845462 h
|
|
-4.32635671699915 6.76464205422039 1.74799145927805 c
|
|
-4.04929249898500 8.09529988178265 4.01504498885555 o
|
|
-2.58801328423991 3.52982139514598 -7.35612355089024 n
|
|
-3.50415094751688 2.96342872917387 -5.70734867595823 h
|
|
-2.85258292502049 7.79584257642560 -9.08709028791747 c
|
|
-4.91394281852438 7.74371166275714 -8.58856084282627 h
|
|
-2.52219302461286 6.74167868497571 -11.78085087949224 c
|
|
-3.52993119291006 7.92243838116624 -13.19799715512393 h
|
|
-3.31253347765999 4.79867647370324 -11.92306214289918 h
|
|
-0.48236340151221 6.62059835499022 -12.29347058372980 h
|
|
-1.97559997934590 10.56051696083735 -9.11994925527072 c
|
|
0.07055912546659 10.70232140939158 -9.57488976465651 h
|
|
-2.37079210367681 11.50419142817092 -7.28669725012394 h
|
|
-3.04526840160100 11.64694716865749 -10.57249545869947 h
|
|
-7.60133277687852 3.97155757040112 3.76021966162594 c
|
|
-6.50094169041498 4.52631983971502 5.46118694076063 h
|
|
-7.53567967646800 1.05721300734072 3.60548873101871 c
|
|
-7.18084888408474 -0.19380084344395 1.28005527502040 n
|
|
-7.11382367497314 -2.81379232670708 1.84661146098977 c
|
|
-7.50061659838885 -3.13192316043305 4.36073523125963 c
|
|
-8.17377609482520 -0.74249270117013 5.55996117632319 n
|
|
-7.23590225542481 -0.20435017496977 8.14757576150262 c
|
|
-8.67313901368845 -0.99494246333398 9.47001819328223 h
|
|
-7.29910775864604 1.84677880784075 8.59249395820752 h
|
|
-7.74283005347853 -5.61428685034908 5.74838972308148 c
|
|
-8.49102595559221 -7.17487223469140 4.54170520677000 h
|
|
-9.07564019399635 -5.38509189617488 7.36140023978241 h
|
|
-5.83704595903495 -6.17022948096749 6.46562691320105 h
|
|
-6.86261923879500 -4.56564252927094 -0.02879689575823 c
|
|
-6.64414349569441 -7.14909017888430 0.48890254617658 o
|
|
-6.51383383636584 5.13792278074269 1.43395615157583 n
|
|
-6.11457274690406 3.81048753462971 0.03021881295502 h
|
|
-10.34518941615464 5.02173196997346 3.99447486193712 c
|
|
-11.35756462158853 4.55450692196893 2.18915884136191 h
|
|
-10.29484368371764 7.91629470630215 4.30661880951955 c
|
|
-12.23919834230081 8.70898734489743 4.42846226159085 h
|
|
-9.35763642861054 8.82740800291189 2.65944113510518 h
|
|
-9.20617085800024 8.46924847826450 6.02382391911722 h
|
|
-11.86608300946352 3.93096152708824 6.21025301433220 c
|
|
-10.93358892049194 4.34208436292081 8.04671499920491 h
|
|
-12.14572070160361 1.86087309500209 5.99390943898492 h
|
|
-13.79481704731470 4.77711124144682 6.25479206179236 h
|
|
-4.63930484483460 -1.21301091243445 8.83398023613238 c
|
|
-2.48449588997083 -0.09758329863561 7.93972760543535 c
|
|
-4.46307145975510 -3.06776302069009 10.63927119430359 c
|
|
-0.21150667263401 -0.82820741726947 8.90999314975066 c
|
|
-2.58407797734981 1.38061403321898 6.50553644839944 h
|
|
-2.18089200355430 -3.79574829130995 11.54976194011713 c
|
|
-6.15551143630416 -3.95358312597822 11.40356338556133 h
|
|
2.02976655068785 0.13628235982577 8.28173665116019 c
|
|
-0.08280230813843 -2.64709321878789 10.68129551512130 c
|
|
-2.03336385476080 -5.25373409324693 12.99183238597802 h
|
|
3.95735490745793 -0.90561274650206 9.54801758540337 c
|
|
2.28381881599133 1.60298449026909 6.87079406177224 h
|
|
6.69292718284722 -0.33127734372543 9.05787768811532 c
|
|
6.96081318836634 1.75379945804327 9.07098707768391 h
|
|
7.84009983358454 -1.10787800988330 10.64094229417542 h
|
|
1.09815588439548 -7.76651549277953 -6.28740814473885 c
|
|
1.24179061635997 -7.30836892427999 -3.74454284857762 c
|
|
3.19892630855077 -8.61602290255420 -7.55016510670584 c
|
|
3.46434955453866 -7.76464967715000 -2.52031138933362 c
|
|
-0.40634344780282 -6.64034081984700 -2.70270966005525 h
|
|
5.40217579370551 -9.02022947050715 -6.30429984021530 c
|
|
3.11708707872940 -9.02822603096298 -9.56447162859345 h
|
|
3.86307934199661 -7.48621513964900 -0.04713944641132 c
|
|
5.49539158195457 -8.60756722287990 -3.79494802298684 c
|
|
7.06510727961401 -9.71313139184564 -7.29462912101335 h
|
|
6.21046208581083 -8.11007133472856 0.66582689179604 c
|
|
2.44078592146025 -6.80966984657321 1.26598967323390 h
|
|
4.10902262603751 8.91602626995954 -2.36874864149037 c
|
|
4.65578787457403 6.38772396474760 -2.36163662538226 c
|
|
5.65450352794675 10.56081600614144 -1.08307691566493 c
|
|
6.76301554969101 5.57486319992770 -1.11827427374944 c
|
|
3.46330867070446 5.05037223421033 -3.38406216573375 h
|
|
7.71831533471099 9.70829050834937 0.17622742956918 c
|
|
5.28423578128290 12.58500875656738 -1.10060027853182 h
|
|
7.59109468337911 3.19555894855923 -1.03923449367209 c
|
|
8.25381144492217 7.22048393132065 0.12341372368443 c
|
|
8.96279195153486 11.00830232789393 1.17435418474619 h
|
|
9.74807703895014 2.93113324917757 0.25938203248805 c
|
|
6.62818902191851 1.62360924268649 -1.94162648725224 h
|
|
11.04718236415539 0.45209078329545 0.72897875353362 c
|
|
7.23108548211839 -7.78424324066335 3.29578319952773 c
|
|
7.58119686018063 -1.51106920804426 6.60288381886514 c
|
|
7.10360563841801 -3.99201777272775 6.09708804037418 c
|
|
8.89056264901201 -0.10697040565468 4.89385844342978 c
|
|
7.83205483937123 -5.03876131583916 3.86475905478354 c
|
|
6.10987282596261 -5.14039289214708 7.48580295832010 h
|
|
9.63795466300063 -1.13179660935819 2.65351305987232 c
|
|
9.33339723369132 1.86015998873789 5.30958647888688 h
|
|
9.14889385526909 -3.60865571071575 2.17536524959038 c
|
|
9.80267517637178 -4.45212322665896 0.41692754043195 h
|
|
11.26710056670102 -0.55052958486422 -1.10597536573776 h
|
|
12.98475388342672 0.83430888962239 1.45396946508189 h
|
|
8.99498008871349 -8.91682817954431 3.47691061329093 h
|
|
5.84615505320387 -8.58064199481973 4.66234876369451 h
|
|
1.84625734966317 -0.77624575835168 -2.30640104820588 cl
|
|
1.02044744450970 2.62797861448194 1.87130344044902 cl
|
|
-0.49968670934381 -2.58762423577012 2.27377088616637 cl
|
|
3.05398297538863 -3.34035165844864 11.76641693546691 s
|
|
8.23634126014898 -9.15773692004382 -1.87589304645208 s
|
|
10.97453433482987 5.82811377581683 1.59455308871217 s
|
|
1.83373818677641 -0.51634941644271 1.03847611055636 c
|
|
3.72626425352728 -1.00652881377825 1.81171074259670 h
|
|
0.11686407412614D-02 0.17382730547474D-02 0.19564169328477D-03
|
|
0.48307716354362D-03 0.17948189178684D-03 0.12804713818899D-04
|
|
0.11827699546794D-02 -.26722230673450D-02 -.36581867381425D-03
|
|
-.35979273295660D-02 0.17706472152011D-02 -.34865716594226D-03
|
|
-.29951279916187D-02 0.20877442904660D-02 0.39886524381461D-03
|
|
0.65061160859883D-03 -.22515490185811D-02 0.85115135644705D-03
|
|
0.34815531154120D-03 0.44441858593009D-02 -.19253523466141D-02
|
|
0.42990008547119D-03 -.10531716650424D-02 0.65654659102195D-03
|
|
-.43208435622339D-03 0.50614191961740D-03 -.17762201613388D-02
|
|
-.13975986509410D-02 -.16481277974179D-02 -.30261291850520D-03
|
|
-.24297399839867D-02 0.11314017419319D-03 0.19200761836427D-02
|
|
0.31744446631923D-02 0.42271010778042D-02 -.44542108396309D-02
|
|
-.18790370529257D-02 -.26445203299617D-02 -.29396697161751D-02
|
|
0.41179953835069D-02 -.15907879200689D-02 0.31944690700140D-02
|
|
-.24366778274392D-03 0.17414363412084D-02 -.58937444795410D-03
|
|
0.32753139409444D-03 0.16621460638072D-02 -.62437494091061D-03
|
|
-.12760757203894D-02 0.56213824610023D-03 0.13965383451421D-03
|
|
0.73674413337521D-04 0.12033773438010D-03 0.45094640165194D-03
|
|
0.78720784464486D-03 0.39156132167402D-03 0.36210754639348D-04
|
|
-.34484256888533D-03 0.83560253771162D-03 -.12166177063075D-03
|
|
0.71505755342487D-03 0.57581108353090D-03 0.23600021789060D-03
|
|
0.96133266061776D-03 -.54178442745315D-03 0.93268694184631D-03
|
|
-.10242848557211D-02 0.25639617218776D-03 0.21485320538055D-03
|
|
0.40371874764042D-03 0.66176830272712D-03 0.10078814883825D-02
|
|
0.10842883928289D-03 0.48184162641474D-03 0.11730394292157D-03
|
|
0.10794245792393D-03 -.52705590410547D-03 0.58996217850303D-03
|
|
0.29421679836783D-03 0.81584288677492D-03 -.99404826582105D-04
|
|
-.12044852618273D-02 0.22613006822346D-03 -.65482043385471D-03
|
|
-.10382680346308D-03 -.10753583276743D-02 0.16589446453759D-02
|
|
0.70010842310951D-04 -.71135563352665D-03 0.31444970689048D-03
|
|
0.18121304042394D-02 0.16447345863134D-02 0.16947928387917D-03
|
|
-.29531421226247D-02 -.94581051600280D-03 -.28869584369282D-02
|
|
-.22018662519707D-02 -.39841774618397D-03 -.21488140407837D-03
|
|
0.89905087159686D-03 0.12218671973194D-03 -.13092613770580D-02
|
|
-.34591017906337D-02 0.49419933942680D-03 0.24284785972219D-02
|
|
0.24374343327107D-03 -.12165382321234D-03 -.56638143399601D-03
|
|
-.52368538971595D-03 0.14666953553714D-02 0.23619134265645D-04
|
|
0.49721580832767D-03 0.98087689372761D-03 -.20099215721558D-02
|
|
-.70035271289246D-03 -.18897505360663D-02 -.19965501544649D-02
|
|
-.22863646039326D-02 0.21697967614931D-02 0.55668059004491D-02
|
|
-.35995392165950D-03 0.29744304257060D-02 -.22943684275170D-02
|
|
0.47412740370196D-02 -.16859392614092D-02 0.17229968640790D-02
|
|
-.15279873831612D-02 -.69721970489035D-03 0.29983803755939D-03
|
|
-.29004882043039D-03 0.54341022023691D-03 0.23158175650358D-02
|
|
-.88009964257649D-03 -.97832881767093D-03 -.28775927925995D-03
|
|
0.48728166422009D-03 -.43358566232434D-03 -.10873082946456D-04
|
|
0.19805328717103D-03 -.10960714719729D-03 0.10267190703323D-02
|
|
-.95392611814117D-03 -.11483614189376D-03 0.47033723023126D-03
|
|
0.24085113250818D-03 -.56167020739342D-03 0.56698469745001D-03
|
|
-.89235767488890D-03 -.14120181938210D-03 -.84471492051231D-03
|
|
0.12013880126621D-03 -.10737541907061D-02 0.41018561136465D-03
|
|
0.14386026542172D-02 -.71419906807948D-03 0.84534698830361D-04
|
|
-.11569333734786D-03 -.41771169098647D-03 0.15882823668543D-03
|
|
0.79889951740304D-03 -.30199364286032D-03 -.45371420716167D-03
|
|
-.52971186497855D-03 -.57245482464799D-04 0.10803526841369D-02
|
|
-.12183618969496D-02 0.65267457429847D-03 -.72635505291414D-03
|
|
0.13819121487446D-02 -.91784185342019D-03 -.12707984997710D-02
|
|
0.53180006294884D-03 -.34872266971266D-04 0.18961963153200D-03
|
|
0.43023925121307D-03 -.10818949065184D-02 0.17043385972293D-02
|
|
-.20788240811636D-02 0.27630617181631D-02 -.18620249314420D-02
|
|
-.13121599736928D-02 -.43526569062414D-03 -.22779916135635D-02
|
|
0.60015488539133D-03 0.11891986053063D-02 0.82240415408983D-03
|
|
-.98453672377152D-03 -.31683446518351D-02 -.30796907822719D-02
|
|
0.42809630118600D-03 0.72288544466314D-03 0.85778808216242D-03
|
|
-.16080468974646D-02 -.86032118281946D-03 -.20361195388011D-03
|
|
-.12222212971702D-02 0.15622884980808D-02 0.13404832491554D-02
|
|
0.13774453053423D-04 0.21249277762724D-02 -.10805352528586D-02
|
|
-.96310078690807D-03 -.57068093157111D-02 -.14061045865034D-02
|
|
-.29112455558023D-02 0.62541215567999D-03 0.18119189719829D-02
|
|
0.43862042402215D-02 -.61380402134943D-03 0.21010214687676D-02
|
|
-.83994000800113D-03 0.53209701400822D-03 -.13421308567537D-02
|
|
0.43481332292629D-03 -.25171639292458D-02 -.34218341968523D-03
|
|
-.21698287772889D-03 0.10580632960752D-02 -.78854522736162D-03
|
|
0.83364536318831D-03 -.83077238931810D-03 -.10297841974653D-02
|
|
0.17485110266749D-03 -.10418098908419D-02 -.75803894930622D-04
|
|
-.61871475588046D-03 -.33982915548999D-03 -.91800906247825D-03
|
|
0.85357556846230D-03 -.18591555768470D-03 -.28389180077066D-03
|
|
-.10310138799887D-02 0.98142966865557D-03 -.59678962948262D-03
|
|
0.10728558243026D-02 0.12280560328756D-03 -.55792326194969D-03
|
|
0.14464053110256D-02 0.40521884677151D-03 0.93761062519103D-03
|
|
0.26270828804473D-03 0.15838158072861D-03 -.37306000835363D-03
|
|
0.41934869842897D-03 0.58704394307138D-03 0.50697122767486D-03
|
|
-.49715635179957D-04 -.98368787552610D-03 -.69888159632928D-03
|
|
-.16825900505095D-02 0.42386465877907D-03 -.42152029603208D-03
|
|
0.18882396531201D-02 0.13856910983062D-02 -.11074925791516D-02
|
|
-.46322808589427D-03 0.17358492449992D-02 -.55848107736942D-03
|
|
0.78254317493206D-04 -.57519414237431D-04 0.10426032507312D-02
|
|
0.31363708040759D-03 0.61836241495938D-03 0.97330946649526D-04
|
|
-.95310537760219D-04 0.13884238597586D-02 -.58456530145899D-03
|
|
0.39281887291033D-03 -.66169755809777D-03 0.14814009135372D-02
|
|
-.89212327216949D-03 -.45411669337537D-03 0.36362878796463D-03
|
|
-.86160841515619D-03 0.70539068670839D-03 -.27057980604243D-03
|
|
-.13626978271609D-03 -.23149050463904D-03 0.99146861859695D-03
|
|
0.10670160061260D-03 -.93166221914714D-03 0.93983489961184D-03
|
|
-.68782141271671D-03 0.71424033564812D-03 -.58486749464034D-03
|
|
-.24321769847549D-03 0.52870405579439D-03 0.53653027087339D-03
|
|
0.22156507492706D-03 -.13071007581006D-03 -.10601741441213D-03
|
|
0.30614316029020D-03 0.41192706902743D-03 0.45407380391205D-03
|
|
0.45625399876255D-03 -.46756830859726D-03 0.11043012276623D-02
|
|
-.48357534740491D-03 0.38839131010664D-03 0.23188014564994D-02
|
|
-.16339019839177D-02 -.51155104690022D-03 0.81453483195372D-03
|
|
0.41006116307738D-03 -.10725152304049D-02 -.20106560649085D-03
|
|
-.24328878032991D-03 -.36973249302266D-03 0.76477175170372D-03
|
|
-.11218928408820D-02 -.48718327626407D-04 0.74115295531985D-03
|
|
0.12920677977981D-02 -.10250794453389D-02 -.22665352206795D-03
|
|
-.14627789418582D-03 -.12839695989729D-03 -.11397404100430D-02
|
|
-.10802206429155D-02 -.15189684415943D-03 -.30584997464993D-03
|
|
0.48924919627285D-03 -.80366748426115D-03 -.32900647888592D-03
|
|
0.10514974956969D-02 -.42952722501331D-03 -.61536603602062D-03
|
|
-.81931333006556D-03 0.13086176860816D-03 -.80956986843261D-04
|
|
-.14424840345516D-03 -.82790231169121D-03 -.10420840020782D-03
|
|
-.70090870122866D-03 -.28208908820546D-02 -.16367560074141D-04
|
|
-.11108909122631D-02 -.81759395868280D-03 -.16315097517540D-02
|
|
0.12100415455230D-02 0.89070864394458D-03 0.14114292913485D-03
|
|
0.19607349359103D-03 -.50429721814787D-03 -.51844248024555D-03
|
|
-.74565316577678D-03 -.11065953593850D-02 -.12709369458066D-02
|
|
0.17718004959746D-02 0.11901173399478D-02 0.39652961392481D-03
|
|
0.16339301536963D-03 0.12649944724720D-02 0.36501391852703D-05
|
|
-.82086906079116D-03 0.34605195229586D-05 -.80033595854698D-03
|
|
0.12300603666051D-02 0.96828211714061D-03 -.15244518274834D-05
|
|
0.12894801732038D-02 0.12376324132072D-02 0.85705029481387D-03
|
|
-.11146831145942D-02 -.56043931488969D-03 -.60209178383950D-03
|
|
-.12371234455730D-04 0.14274615610287D-05 -.56066340819252D-03
|
|
-.97636640717156D-04 -.17731120204502D-03 0.23260130427884D-03
|
|
0.17975017418506D-03 0.18724685686903D-03 -.73317262308529D-05
|
|
0.32959664432049D-03 0.17102696781464D-03 0.11977584498022D-03
|
|
0.37977516439527D-03 -.33335591186737D-03 0.11838627792361D-02
|
|
0.95591951769314D-03 0.56197084564718D-03 0.13790840907732D-03
|
|
0.88338945599734D-04 -.14546744137924D-03 0.30340700425094D-03
|
|
0.20610347097543D-03 -.73316660502026D-03 0.16250052583330D-02
|
|
0.17013172583961D-03 -.25167361982756D-03 -.74740990404472D-04
|
|
0.13634947219607D-02 0.10186547517491D-02 0.40372146486002D-03
|
|
0.65223556820132D-03 -.85829880304224D-03 -.21399155793229D-03
|
|
0.10255877302591D-02 -.11437968355907D-02 -.59281512966172D-03
|
|
0.50009754476747D-03 -.21234686684568D-03 -.46005899419981D-03
|
|
0.11900647048847D-02 0.49922482467095D-03 0.38669682220941D-03
|
|
0.10909689465113D-02 -.95322363282052D-03 -.42268385659899D-04
|
|
0.75199995466592D-05 -.52953943517419D-03 0.43320435229403D-03
|
|
-.31754121591772D-03 0.25592459195578D-04 -.10312204258394D-02
|
|
-.20754286556778D-03 0.28545367346277D-03 0.16568805789040D-03
|
|
-.64565621880645D-03 -.70392273978810D-03 0.45029728633392D-03
|
|
0.23372804747044D-03 -.85231409556818D-03 0.12867081497941D-02
|
|
0.11625452458798D-02 -.72139076026388D-03 -.23410608844318D-03
|
|
0.18175958302976D-02 0.14958221551117D-02 0.73540433158391D-03
|
|
0.10734148508244D-02 0.30356623199756D-03 0.51374496022502D-03
|
|
0.71994573988710D-03 -.98660700684584D-05 0.13404068300307D-03
|
|
cycle = 23 UFF energy = 0.3626332394 |dE/dxyz| = 0.024534
|
|
-6.18005626382903 -5.47172698069048 -4.58002009627931 c
|
|
-5.29212229583326 -7.17224733072977 -3.72697417789122 h
|
|
-4.13617302508204 -4.17097246657811 -6.21146661555527 c
|
|
-3.77859934861312 -1.52921225010809 -6.13715805898584 n
|
|
-1.75078326623002 -1.00174966457936 -7.80714470356323 c
|
|
-0.97827651051763 -3.19099847895274 -8.89433588689121 c
|
|
-2.63823354866393 -5.28269632047518 -8.20986463530523 n
|
|
-1.46422055680284 -7.76614717281411 -7.64559863315148 c
|
|
-1.28417446222205 -8.77181394556714 -9.48831836243849 h
|
|
-2.77190638183346 -9.01461330027852 -6.57729524884916 h
|
|
1.03132716157985 -3.48077457752883 -10.89888080655722 c
|
|
1.13648743515244 -1.82326100488955 -12.20666129546585 h
|
|
0.60798671965383 -5.17452192066041 -12.07931946116192 h
|
|
2.90113905956379 -3.71729552155242 -9.94418427457623 h
|
|
-0.96151199508993 1.42364829388260 -8.21058944362656 c
|
|
1.01002403857828 1.97980822690975 -9.87711743227891 o
|
|
-7.14997660103985 -3.73031517473073 -2.58393158497126 n
|
|
-6.42733953217704 -1.90266857631087 -2.73894489021291 h
|
|
-8.52486349358129 -6.29416868594139 -6.16390465042029 c
|
|
-9.42413826682333 -4.52994636734867 -6.92412410590877 h
|
|
-10.45939756535236 -7.66349743179976 -4.47499951974959 c
|
|
-9.59285729592828 -9.35155883916856 -3.56037741204657 h
|
|
-12.14974641826093 -8.25969715657680 -5.57178983402122 h
|
|
-11.13688925968596 -6.39757223353637 -2.93882923827906 h
|
|
-7.91099195565299 -8.05599241668770 -8.38596372593581 c
|
|
-6.98028909462306 -9.81829921722340 -7.72279786588751 h
|
|
-6.70227771906596 -7.09598727623377 -9.80732539227760 h
|
|
-9.67619260413569 -8.59477515318025 -9.39851151300510 h
|
|
-1.38643482366288 6.03612410832479 -7.15722775201826 c
|
|
0.66179002576319 5.95038108794495 -7.61513473229922 h
|
|
-1.61994443789680 7.12688210478755 -4.45450664533931 c
|
|
-3.24090359178306 6.01569383980199 -2.65689077219917 n
|
|
-2.93306975281374 7.41760110123751 -0.39535306763045 c
|
|
-1.28112310265782 9.32715924152886 -0.82389656421150 c
|
|
-0.58690686977885 9.46887274523868 -3.49040847012110 n
|
|
2.09542956278812 9.99009409589994 -4.12066794211256 c
|
|
2.28836905445995 12.08578246395130 -4.22367287856235 h
|
|
2.56369279941216 9.39911444896209 -6.08047192505679 h
|
|
-0.49649240377294 11.34874489262754 1.02908001999511 c
|
|
-2.03776098566033 11.87361392385579 2.37412102819867 h
|
|
0.03287637441537 13.09286474888892 -0.02536766370523 h
|
|
1.16394592585441 10.64764185721115 2.13065845694568 h
|
|
-4.30728522933249 6.84077374902931 1.71236810103029 c
|
|
-4.05279233167844 8.21671043585768 3.95498052584237 o
|
|
-2.55875050370254 3.47235540054406 -7.32512120840758 n
|
|
-3.38317514807687 2.90267887877449 -5.62687742182390 h
|
|
-2.76482226541856 7.71291543107216 -9.15237342389151 c
|
|
-4.82829885082886 7.70733612239593 -8.66044386230648 h
|
|
-2.44698630124148 6.59705568863308 -11.82261971743970 c
|
|
-3.42133720627327 7.77204844806480 -13.26745352662818 h
|
|
-3.28156967570039 4.67038802918083 -11.92954395769153 h
|
|
-0.40856966005527 6.42267017521026 -12.32514063911010 h
|
|
-1.83847560878701 10.46185796299232 -9.24610739973923 c
|
|
0.21383688476893 10.55671433823422 -9.68585016246068 h
|
|
-2.23437882174143 11.46000755139241 -7.44224984768541 h
|
|
-2.87390278891087 11.53173717371825 -10.73496926237388 h
|
|
-7.54302310129458 4.02885518685022 3.77448352257453 c
|
|
-6.40734383108451 4.57078536286155 5.45694184373420 h
|
|
-7.54255519103554 1.10808703047306 3.63279843808715 c
|
|
-7.18235545313001 -0.16237007802000 1.31771575210798 n
|
|
-7.17855161908396 -2.77948959652458 1.89328875198608 c
|
|
-7.61049237509494 -3.07978914877264 4.39982064537725 c
|
|
-8.22515026586477 -0.67050267868891 5.59427677486206 n
|
|
-7.23149732038236 -0.15477311710205 8.16508854233081 c
|
|
-8.66498601451437 -0.90293700390803 9.51578509522914 h
|
|
-7.23008586700485 1.89871124441082 8.60414629208935 h
|
|
-7.92647160006244 -5.55614069488372 5.78042252584427 c
|
|
-8.79102595559221 -7.06077666955212 4.57770794919387 h
|
|
-9.19183745238099 -5.27933657456461 7.43952821278450 h
|
|
-6.02547442806373 -6.21107244298461 6.42573276038253 h
|
|
-6.93808467681857 -4.54611038871724 0.02965406437664 c
|
|
-6.78546559004857 -7.13055633445854 0.56706581560597 o
|
|
-6.45719238117209 5.15646195256094 1.42598464208850 n
|
|
-5.98242657883823 3.79147016941989 0.08044389018915 h
|
|
-10.26626098102014 5.13074453036534 4.03884172976778 c
|
|
-11.31538313643886 4.65213439200103 2.25788956483835 h
|
|
-10.17195691815138 8.02839401332182 4.30613546150871 c
|
|
-12.10259796957796 8.84685035959958 4.46532336369390 h
|
|
-9.26685818677777 8.90317691715548 2.62178517676794 h
|
|
-9.03602761262268 8.59287741604367 5.98864309739030 h
|
|
-11.76626488180480 4.09863245700824 6.29862581170098 c
|
|
-10.78890249822877 4.51174281269010 8.11138027263598 h
|
|
-12.09694238903499 2.03328910834088 6.11362667076875 h
|
|
-13.67540357796728 4.98530620062548 6.37308138505191 h
|
|
-4.65110998674325 -1.23120970280164 8.80796989598336 c
|
|
-2.48475707765159 -0.13665399744623 7.91752914589073 c
|
|
-4.49299446319825 -3.12071130734600 10.57774092686597 c
|
|
-0.21905660275791 -0.90774529806563 8.87077073855742 c
|
|
-2.57046639228182 1.36688736271184 6.50976736434872 h
|
|
-2.21665650442484 -3.89505776161982 11.46532027329480 c
|
|
-6.19431471548504 -3.99178229277541 11.33778546518017 h
|
|
2.02882161911707 0.05484262730253 8.26608096056797 c
|
|
-0.10707422751247 -2.75611531822006 10.61187872740292 c
|
|
-2.08300785452577 -5.37563167012882 12.88492654839715 h
|
|
3.94439788901024 -1.01181020466035 9.52839278255079 c
|
|
2.29589602490851 1.54669417318998 6.88319676714789 h
|
|
6.68136351662770 -0.42185522761216 9.07539278285049 c
|
|
6.94391584229333 1.66350322523130 9.12764720442229 h
|
|
7.81650267484312 -1.22396154500068 10.65375606147091 h
|
|
1.07607769196652 -7.74437798806558 -6.30735611975601 c
|
|
1.25187296636360 -7.27952248158408 -3.76837791628055 c
|
|
3.17256261012044 -8.55125525667880 -7.60357750239000 c
|
|
3.49652158488322 -7.70626123099390 -2.57638295112647 c
|
|
-0.39187337219921 -6.64171659489133 -2.70167122202140 h
|
|
5.40096531480332 -8.91833649094442 -6.39067017280337 c
|
|
3.06618542686419 -8.96605457923612 -9.61566512715403 h
|
|
3.91794341515189 -7.44688643475817 -0.10550032837655 c
|
|
5.52253694818348 -8.51361113670634 -3.88111421422667 c
|
|
7.05964432755390 -9.58445779029083 -7.40538512200500 h
|
|
6.27630828120929 -8.06020256529578 0.57688550431956 c
|
|
2.50100725068903 -6.80227833378243 1.23057306796617 h
|
|
4.08986425488605 8.92473386899278 -2.35059295200736 c
|
|
4.65442057095803 6.40108682022124 -2.33413302159808 c
|
|
5.58739857959244 10.57733182929934 -1.02076939901671 c
|
|
6.74337557226877 5.60254076416473 -1.05369116011284 c
|
|
3.49696785377621 5.05793072891649 -3.38768898761109 h
|
|
7.62949736444255 9.73738114353255 0.28202706442365 c
|
|
5.20002499911760 12.59767268344646 -1.04178739090344 h
|
|
7.60040372595623 3.23392512413375 -0.98400629597964 c
|
|
8.19205910143874 7.25557546969205 0.22641247302021 c
|
|
8.84088565503805 11.04404929798681 1.31044058627190 h
|
|
9.74399017291263 2.98730989921029 0.33844855448032 c
|
|
6.67354751657861 1.65781448239696 -1.91793068551617 h
|
|
11.07420919196676 0.52300816825634 0.78796958625824 c
|
|
7.30887323982060 -7.77709448674563 3.20519316655592 c
|
|
7.59030849123052 -1.55543741301483 6.60812111139205 c
|
|
7.13260355363601 -4.03080192753571 6.06108833252732 c
|
|
8.89663893516802 -0.11513124748723 4.92821308831778 c
|
|
7.88345159668105 -5.03759216072866 3.81876322876496 c
|
|
6.13675925553276 -5.20673549084489 7.42440793728311 h
|
|
9.66596544203746 -1.10030240391068 2.67790323919791 c
|
|
9.31858689168478 1.84930864083369 5.37515088752304 h
|
|
9.19664061548228 -3.57189977658524 2.15792359066197 c
|
|
9.86265607596485 -4.38244092090746 0.38890755807573 h
|
|
11.32482251566283 -0.45398884014539 -1.05703572684784 h
|
|
12.99883607495932 0.92231675071930 1.53638983150210 h
|
|
9.08498403098526 -8.89429240544943 3.35456293101174 h
|
|
5.94009890618826 -8.61345404728655 4.56454228366268 h
|
|
1.85920432857008 -0.69011334903150 -2.33401167059985 cl
|
|
0.95378341471599 2.62278093218696 1.90274561603228 cl
|
|
-0.53224802550832 -2.61244422845226 2.17890830562836 cl
|
|
3.02216560995942 -3.48596306402244 11.69458519135511 s
|
|
8.29077335796383 -9.04862067927487 -1.99738761423125 s
|
|
10.90663740773855 5.88465760237704 1.72818623318066 s
|
|
1.80055511587643 -0.49840612672875 1.01536967062905 c
|
|
3.68677171144612 -0.99055513486967 1.80275812249595 h
|
|
0.96247954269103D-03 0.14581251725153D-02 0.26846287916753D-03
|
|
0.45026904713026D-03 0.43830182549299D-04 0.82732820143649D-04
|
|
0.10775504704829D-02 -.22662656247018D-02 -.35564007428849D-03
|
|
-.32945481400954D-02 0.16563373185283D-02 0.47639821251476D-04
|
|
-.24703402221164D-02 0.17734654545550D-02 0.32594123742844D-03
|
|
0.74216208050302D-03 -.20673004881407D-02 0.51455407629035D-03
|
|
0.23132115755733D-03 0.37347073368886D-02 -.18503745409704D-02
|
|
0.25869519759877D-03 -.84972836480778D-03 0.59203075947806D-03
|
|
-.47960938444320D-03 0.36282722269364D-03 -.16857551159504D-02
|
|
-.13139127493641D-02 -.15811674938217D-02 -.88783855169781D-04
|
|
-.24752154839850D-02 -.13380581760918D-03 0.18678223601150D-02
|
|
0.27365785909322D-02 0.43611651939479D-02 -.44842152654589D-02
|
|
-.18485206000800D-02 -.27100164735500D-02 -.27571990709405D-02
|
|
0.43171379440975D-02 -.14458975706744D-02 0.32450017111324D-02
|
|
0.16561708142763D-04 0.13257379030615D-02 -.52918753727446D-03
|
|
0.47190308497714D-03 0.14565296934225D-02 -.69319421105297D-03
|
|
-.13718125282679D-02 0.30706350672229D-03 0.91897460168570D-04
|
|
0.28132984888899D-03 0.73151124545326D-03 0.17465042182918D-03
|
|
0.67627252651211D-03 0.40426007562344D-03 0.52608436272196D-04
|
|
-.32222472577199D-03 0.86958097069341D-03 -.17970261020573D-03
|
|
0.59431076765300D-03 0.43135396910387D-03 0.17766440879825D-03
|
|
0.87188754778659D-03 -.68635507537289D-03 0.93022148401569D-03
|
|
-.94834992574200D-03 0.15609024974170D-03 0.51230636495793D-04
|
|
0.29177706400087D-03 0.72639074062455D-03 0.10588821711816D-02
|
|
0.10243147508524D-04 0.28085448220886D-03 -.34195417821654D-05
|
|
0.13189501916379D-03 -.62557338107413D-03 0.56075817192121D-03
|
|
0.32395723741925D-03 0.79906676598878D-03 -.26806177774897D-03
|
|
-.11099333638767D-02 0.10663793970423D-03 -.68939995953452D-03
|
|
0.26197557775779D-04 -.97580998241395D-03 0.13199930486912D-02
|
|
0.18280647481081D-03 -.63737022396862D-03 0.21637622691558D-03
|
|
0.15164885350864D-02 0.13734731091846D-02 0.28181826411987D-03
|
|
-.25188049684199D-02 -.95217297329087D-03 -.25402778097614D-02
|
|
-.18153426931703D-02 -.29258944858209D-03 -.11007125841687D-03
|
|
0.80988294157080D-03 0.26196573716074D-03 -.90200398680951D-03
|
|
-.30028172812543D-02 0.56241599842226D-03 0.20036799156211D-02
|
|
0.17228905162541D-03 -.17885516809902D-03 -.57163600443701D-03
|
|
-.54442236962229D-03 0.13855101340801D-02 -.73018299186674D-04
|
|
0.51295726256889D-03 0.74816627234488D-03 -.18768110941923D-02
|
|
-.64509724700098D-03 -.17565555721855D-02 -.21142988890516D-02
|
|
-.26191867429779D-02 0.21031708946114D-02 0.52945000818969D-02
|
|
-.22183713426521D-03 0.29283526548191D-02 -.23207966426914D-02
|
|
0.46817651213081D-02 -.18090701252123D-02 0.18564002566321D-02
|
|
-.10294599418157D-02 -.42794157451189D-03 0.36946515096289D-03
|
|
-.21793977037203D-03 0.62291716307046D-03 0.21520776421310D-02
|
|
-.74056894294367D-03 -.57273257883957D-03 -.10900156324264D-02
|
|
-.24950304194931D-03 -.56902825334217D-03 0.10281018541010D-02
|
|
0.10206005884639D-03 -.12077337866067D-03 0.92437210217438D-03
|
|
-.93566017060746D-03 -.92251317511163D-04 0.47965284040046D-03
|
|
0.27033675706359D-03 -.46544226808583D-03 0.38606788296906D-03
|
|
-.78465681202918D-03 -.63171926359284D-05 -.77571503919881D-03
|
|
0.38002184820587D-04 -.11361178060953D-02 0.36333683344256D-03
|
|
0.13878987121625D-02 -.64978148401845D-03 -.23511106124218D-04
|
|
-.69846389649180D-04 -.22145498662663D-03 -.27824112561169D-05
|
|
0.81684241519338D-03 -.24543945039241D-03 -.46528581638416D-03
|
|
-.54157753859267D-03 0.97343392077013D-04 0.10833026832561D-02
|
|
-.10697119193653D-02 0.70675828784980D-03 -.71358908139587D-03
|
|
0.12660877937506D-02 -.67352143474382D-03 -.10486432361142D-02
|
|
0.53066518852655D-03 0.27540280390015D-04 0.24241406503836D-03
|
|
0.42687233766574D-03 -.98906883751606D-03 0.13999641953689D-02
|
|
-.17123010689382D-02 0.25652562022732D-02 -.17004005007138D-02
|
|
-.10919045151243D-02 -.42233704113145D-03 -.19040274849037D-02
|
|
0.52369991191285D-03 0.74056931323865D-03 0.77820039343465D-03
|
|
-.10906863171504D-02 -.26938308566660D-02 -.26638747202545D-02
|
|
0.34493550752430D-03 0.74658301564654D-03 0.72995810265116D-03
|
|
-.15671228228413D-02 -.70914029175114D-03 -.13142713628187D-03
|
|
-.98380463865514D-03 0.15531281924593D-02 0.12195424811395D-02
|
|
-.86095215667509D-04 0.22620147510756D-02 -.91382891928413D-03
|
|
-.12606865380015D-02 -.55850870206122D-02 -.17365608893542D-02
|
|
-.28444881718884D-02 0.72581564612310D-03 0.19131430994790D-02
|
|
0.46010816853510D-02 -.73326360298268D-03 0.20091051339476D-02
|
|
-.67580298016442D-03 0.46535071470470D-03 -.97737505898338D-03
|
|
0.37518850009520D-03 -.24987324287004D-02 -.15650414515835D-03
|
|
-.65036926869238D-03 0.14924861009404D-02 -.32692726500635D-03
|
|
0.78626056487164D-03 -.15365765378509D-02 -.16843862910093D-02
|
|
0.15091939970810D-03 -.90424956315555D-03 -.14461354115045D-03
|
|
-.56584266535895D-03 -.36148967957643D-03 -.88842380474876D-03
|
|
0.70948583781316D-03 -.12547480607553D-03 -.18070742267143D-03
|
|
-.10117463055317D-02 0.83320481919506D-03 -.45490982561458D-03
|
|
0.10563209919399D-02 0.18017155205077D-03 -.66477052587355D-03
|
|
0.13385641632220D-02 0.45709599527709D-03 0.96308060994060D-03
|
|
0.11328989595726D-03 0.19370315609809D-03 -.21608242426652D-03
|
|
0.41120231094678D-03 0.57068296214575D-03 0.57212122056660D-03
|
|
-.12961219256277D-03 -.10395631821168D-02 -.62995291248753D-03
|
|
-.15973836019611D-02 0.38833385712880D-03 -.28800763047966D-03
|
|
0.16439779369204D-02 0.11860758302945D-02 -.10197175106340D-02
|
|
-.40631083981493D-03 0.14689297980476D-02 -.51311955648996D-03
|
|
0.86020916709077D-04 -.13395202442141D-03 0.92578352884911D-03
|
|
0.32470043165866D-03 0.50790230972971D-03 0.85987471877715D-04
|
|
-.11620066163079D-03 0.12273188869464D-02 -.57486420740288D-03
|
|
0.45870171267732D-03 -.64932288270871D-03 0.13308479907128D-02
|
|
-.75702181796625D-03 -.40748167024419D-03 0.30855046707293D-03
|
|
-.71477612143947D-03 0.59348329802727D-03 -.23880371244292D-03
|
|
-.27610951993453D-04 -.28919512710098D-03 0.91953815658036D-03
|
|
0.11712675593344D-03 -.83121111873581D-03 0.84216397230404D-03
|
|
-.58108643612005D-03 0.60394129349019D-03 -.48946507121727D-03
|
|
-.18380154200799D-03 0.52658609196641D-03 0.36054455789900D-03
|
|
0.17919825304328D-03 -.73188189916552D-04 -.37679796478525D-04
|
|
0.28077882594326D-03 0.45099995410982D-03 0.38249006182477D-03
|
|
0.39336774439802D-03 -.39488642171763D-03 0.97237755753801D-03
|
|
-.45828970417529D-03 0.43639645182690D-03 0.19750225941937D-02
|
|
-.14292032895564D-02 -.38122408801236D-03 0.69967703291382D-03
|
|
0.41934756476790D-03 -.89574799667674D-03 -.24064029845097D-03
|
|
-.15769646110683D-03 -.30388728892468D-03 0.69781554687285D-03
|
|
-.10396554719852D-02 0.46396623843317D-05 0.64483609063378D-03
|
|
0.12703715179897D-02 -.89787751071069D-03 -.16678463740439D-03
|
|
-.11068943014079D-03 -.10274707244088D-03 -.10011091042460D-02
|
|
-.92210534755932D-03 -.11158727763916D-03 -.23527632995767D-03
|
|
0.56750057968613D-03 -.70755031372035D-03 -.25933162744930D-03
|
|
0.96227355667957D-03 -.39046105772437D-03 -.53815520765187D-03
|
|
-.67179797576792D-03 0.11033252385760D-03 -.70932923882307D-04
|
|
-.20243719099046D-03 -.64715811086993D-03 -.43336779122690D-05
|
|
-.69330295873410D-03 -.25001604372578D-02 -.44431607218991D-04
|
|
-.10113040292297D-02 -.70631747677640D-03 -.14057260668468D-02
|
|
0.11142008690286D-02 0.83869393689240D-03 0.23513784052521D-03
|
|
0.17277012603430D-03 -.46520570837353D-03 -.42334324903951D-03
|
|
-.74047315066346D-03 -.10072824698113D-02 -.11403237800375D-02
|
|
0.16323806974890D-02 0.10410011973340D-02 0.45175716421261D-03
|
|
0.15619324075336D-03 0.10817025507761D-02 0.43993742239073D-04
|
|
-.71046389948053D-03 -.34112628013081D-04 -.68292140944357D-03
|
|
0.11600162048571D-02 0.87629527876080D-03 0.10874023701419D-03
|
|
0.11725901590175D-02 0.11055685031503D-02 0.78590010704499D-03
|
|
-.94847847748065D-03 -.51670644320181D-03 -.52233089049155D-03
|
|
-.90894989133878D-04 -.13973612134474D-03 -.54245500212896D-03
|
|
-.54206511782710D-04 -.12793904534585D-03 0.14706633263481D-03
|
|
0.13054285859430D-03 0.11497866247691D-03 0.44819165265144D-05
|
|
0.22794807667681D-03 0.18051500375301D-03 0.16137245246428D-03
|
|
0.25600217297291D-03 -.34308599948879D-03 0.10633723361129D-02
|
|
0.81578971726980D-03 0.58110790047009D-03 0.13897585039295D-03
|
|
0.26901591239887D-04 -.18804250651477D-03 0.21192204400296D-03
|
|
0.11892883480169D-03 -.66448296698191D-03 0.14142665882864D-02
|
|
0.15479756406528D-03 -.15510154072060D-03 -.12920834689173D-03
|
|
0.11486402223795D-02 0.94493485674990D-03 0.35424597985775D-03
|
|
0.57597207103939D-03 -.76341413547704D-03 -.28224916940436D-03
|
|
0.87895995452043D-03 -.98687419760287D-03 -.57602135883812D-03
|
|
0.43977716747428D-03 -.23902887731337D-03 -.48276166778786D-03
|
|
0.10535603250850D-02 0.44125496373878D-03 0.32237989931553D-03
|
|
0.96759401677127D-03 -.86576073521742D-03 -.35518032857696D-04
|
|
-.68599893732787D-04 -.49254522884195D-03 0.46293948491410D-03
|
|
-.25053499106406D-03 -.17144787667638D-04 -.10912470584307D-02
|
|
-.19026906820636D-03 0.39391875657882D-03 0.18811476756787D-03
|
|
-.70783934570586D-03 -.72905118200447D-03 0.47034510957542D-03
|
|
0.18733337709823D-03 -.85150967304277D-03 0.12100366456332D-02
|
|
0.11426383104181D-02 -.67392957996321D-03 -.29538076544242D-03
|
|
0.16535657253641D-02 0.14624811300659D-02 0.74286327753442D-03
|
|
0.10423872845745D-02 0.27410024949896D-03 0.50401001595699D-03
|
|
0.62250743868912D-03 0.23545323090655D-05 0.12397267089097D-03
|
|
cycle = 24 UFF energy = 0.3590437254 |dE/dxyz| = 0.022914
|
|
-6.18395528747897 -5.49178561065040 -4.51163424003064 c
|
|
-5.28028451481849 -7.17255641282774 -3.63463594592206 h
|
|
-4.16042915740703 -4.20777087834086 -6.18969800973619 c
|
|
-3.76868475878138 -1.57121274868381 -6.11218292044718 n
|
|
-1.77887129854837 -1.05558801808338 -7.82779338563413 c
|
|
-1.05973829975425 -3.24366170987714 -8.94599826200694 c
|
|
-2.70439332097461 -5.33362264468087 -8.21375072808164 n
|
|
-1.49233354144365 -7.79233961373386 -7.62587248721549 c
|
|
-1.33353774054192 -8.83500949926240 -9.44952060492815 h
|
|
-2.76514058119755 -9.03128577273676 -6.50535576470273 h
|
|
0.89298555851623 -3.52791586771664 -11.00428003106708 c
|
|
0.88440763947999 -1.90140823665535 -12.35485095409830 h
|
|
0.49867694854610 -5.27066014924213 -12.11924978237924 h
|
|
2.80043197791798 -3.66179183535013 -10.10577929075060 h
|
|
-0.97602146053185 1.36368782664301 -8.24046843380713 c
|
|
0.96475016645290 1.90511823447952 -9.94796927779855 o
|
|
-7.13725776089557 -3.71521028184991 -2.53512304623228 n
|
|
-6.32323842265978 -1.92206666524927 -2.66173216903862 h
|
|
-8.53860728098545 -6.35180676812949 -6.06554260774182 c
|
|
-9.43376230003159 -4.60613195451985 -6.87168633229912 h
|
|
-10.47773599801031 -7.66992834579162 -4.34140879965233 c
|
|
-9.61410938674396 -9.32990709629583 -3.37406521074544 h
|
|
-12.16330455724541 -8.30172677368455 -5.42520510543491 h
|
|
-11.16272961502675 -6.35741432744310 -2.84843252989828 h
|
|
-7.93402890423553 -8.17823049215389 -8.23968193377114 c
|
|
-6.99213891224412 -9.91693946276849 -7.53095385274001 h
|
|
-6.74156106093059 -7.25787766585005 -9.70011969047577 h
|
|
-9.70274195235775 -8.75523041097631 -9.22397444328343 h
|
|
-1.34441309700777 5.98421768201798 -7.17003812049630 c
|
|
0.70596412941734 5.87730189540770 -7.61547269759527 h
|
|
-1.59201542246238 7.12000150626946 -4.48282937389074 c
|
|
-3.19932768148986 6.01814585291784 -2.66705787799332 n
|
|
-2.92089273984937 7.46361526565801 -0.43175445558080 c
|
|
-1.30416584582894 9.39238796576755 -0.89137623709600 c
|
|
-0.58220942930999 9.48807602544767 -3.55414471866585 n
|
|
2.11283263401222 9.98210849579899 -4.14689254426831 c
|
|
2.32522098331221 12.07338482011961 -4.28576327560011 h
|
|
2.60930311292322 9.34801404774006 -6.08621229182185 h
|
|
-0.57287302218317 11.45709242541949 0.93287869038187 c
|
|
-2.17710803084232 12.03495829930193 2.18014523140060 h
|
|
0.03688243151515 13.16116355680639 -0.14201125593395 h
|
|
1.01749544323065 10.76153163979565 2.13693737724178 h
|
|
-4.28993432754405 6.90224866220257 1.68345295923179 c
|
|
-4.05830609170452 8.32094307486150 3.90163395032809 o
|
|
-2.53000774000222 3.42220363185972 -7.29744995933748 n
|
|
-3.25790297355660 2.84465232668355 -5.55565459295396 h
|
|
-2.70406512497633 7.64493847790851 -9.19459563188286 c
|
|
-4.76521326203475 7.68097948202613 -8.69555808180203 h
|
|
-2.41822163214211 6.48272009396912 -11.84810638228258 c
|
|
-3.37356970013092 7.65531457054636 -13.30675865263464 h
|
|
-3.29276128558700 4.57269659037855 -11.92377563595761 h
|
|
-0.38595056651523 6.26381083341718 -12.35610098810475 h
|
|
-1.73122532045655 10.37696744901463 -9.34055955955655 c
|
|
0.32515887096200 10.42859758622415 -9.76803584290719 h
|
|
-2.12252570027359 11.42119730487501 -7.56256379154487 h
|
|
-2.73714346157966 11.43384068114531 -10.85791463887747 h
|
|
-7.49058607706532 4.07363575198018 3.79080592115078 c
|
|
-6.33023381809044 4.60877137496148 5.45886163051057 h
|
|
-7.54059515638173 1.14860933604740 3.66358418646109 c
|
|
-7.16892104651509 -0.13891421765730 1.35931205339319 n
|
|
-7.23247311041036 -2.75229648419413 1.93969069769286 c
|
|
-7.71693568176587 -3.03632290762062 4.43586074712764 c
|
|
-8.27310927063767 -0.60988578515443 5.62776150088229 n
|
|
-7.22697617656062 -0.12347510980331 8.18272729134622 c
|
|
-8.65429714411989 -0.83500299412717 9.55898705138305 h
|
|
-7.16429573984146 1.92971148702813 8.61926312513497 h
|
|
-8.11571557144322 -5.50647471362927 5.80303838518162 c
|
|
-9.09102595559221 -6.94331924732467 4.60044521730049 h
|
|
-9.31393249825947 -5.18897341756703 7.50331367408805 h
|
|
-6.23083224090823 -6.26578754189568 6.37903143195861 h
|
|
-6.99953016249605 -4.53026776021393 0.08538394369922 c
|
|
-6.91686256901325 -7.11520361342314 0.63637704330389 o
|
|
-6.40303531699284 5.16540254678860 1.42403642267487 n
|
|
-5.85437051231541 3.76943245564185 0.13765629154096 h
|
|
-10.19861712425586 5.21286460452443 4.07354834969755 c
|
|
-11.27794727437862 4.71206346873999 2.31728929479123 h
|
|
-10.07882971929266 8.11358417325616 4.28606312692418 c
|
|
-11.99949072021050 8.94790204074643 4.47308533357518 h
|
|
-9.20710182390192 8.95182840964340 2.56614368768076 h
|
|
-8.90535226273550 8.69977257768288 5.93464589578819 h
|
|
-11.67346618653937 4.23820664078105 6.37688045782495 c
|
|
-10.65259318462882 4.65595986459123 8.16455370416556 h
|
|
-12.04865084006733 2.17819074736750 6.22633517071283 h
|
|
-13.56391921276561 5.16009378467554 6.47935204892072 h
|
|
-4.66395677055066 -1.26538453743992 8.78030000258126 c
|
|
-2.48658895142251 -0.18912973775086 7.89607377773934 c
|
|
-4.52445325648391 -3.19281505074889 10.50947993663895 c
|
|
-0.22859284255904 -1.00277883334377 8.82942210460530 c
|
|
-2.55815160254680 1.34287105629748 6.51923206295167 h
|
|
-2.25463119389800 -4.01516528862647 11.37116811617570 c
|
|
-6.23419115869615 -4.05090609199972 11.26378882991564 h
|
|
2.02593866549782 -0.04108888448781 8.25096703746963 c
|
|
-0.13363808627910 -2.88443867782452 10.53504570729335 c
|
|
-2.13510432680686 -5.52135620246440 12.76426720236072 h
|
|
3.92921759027699 -1.13585096269049 9.50628308532445 c
|
|
2.30617238110655 1.47929608656342 6.90111169742842 h
|
|
6.66736237528116 -0.52789587926377 9.09549545497050 c
|
|
6.92279526405960 1.55698592626722 9.19308741598543 h
|
|
7.78916880178257 -1.35899779288026 10.66777806217816 h
|
|
1.07145560945346 -7.71244510959643 -6.33637966184031 c
|
|
1.27812365255104 -7.24524376020302 -3.80084176024608 c
|
|
3.16326621708858 -8.47209220000565 -7.66713114073597 c
|
|
3.54450343553878 -7.64096512547251 -2.64204360709217 c
|
|
-0.36124211371039 -6.64198794504704 -2.70825431720089 h
|
|
5.41607021112486 -8.80055497698280 -6.48811028165928 c
|
|
3.03323251881828 -8.88681850783592 -9.67725032790550 h
|
|
3.98872441475529 -7.40428528629502 -0.17347795206978 c
|
|
5.56569036937389 -8.40726238908355 -3.97813515928377 c
|
|
7.07063828110229 -9.43578206233632 -7.52827769616753 h
|
|
6.35873740920639 -8.00418580687985 0.47679719577682 c
|
|
2.57693110751508 -6.79672513343663 1.18644929222333 h
|
|
4.06567670637051 8.93450698320483 -2.32192065918743 c
|
|
4.65241813603476 6.41665393639431 -2.29890653090847 c
|
|
5.50947590246654 10.59510862858175 -0.94515289978909 c
|
|
6.72145032943256 5.63399723447183 -0.97926058052933 c
|
|
3.53470001044877 5.06767482383924 -3.38644871915730 h
|
|
7.52815204638731 9.76915552883653 0.40267044466340 c
|
|
5.10175214133932 12.61081078797597 -0.96791226532744 h
|
|
7.61146562081638 3.27796129314912 -0.91926041296918 c
|
|
8.12205928965676 7.29466511639283 0.34294918715365 c
|
|
8.70169030819182 11.08280177135952 1.46442714988223 h
|
|
9.73902852321031 3.05116348904150 0.43087197307006 c
|
|
6.72570897116031 1.69801820657867 -1.88756999413917 h
|
|
11.10524640880432 0.60472251593532 0.85969472385210 c
|
|
7.40365597372157 -7.76816154405891 3.10299645967803 c
|
|
7.60119313752664 -1.60747776909116 6.61511136571347 c
|
|
7.16849781704791 -4.07595263020740 6.02093274200085 c
|
|
8.90353890566811 -0.12537016964735 4.96966555329731 c
|
|
7.94621952813314 -5.03613871348815 3.76812750337184 c
|
|
6.17115772190319 -5.28372819504179 7.35455382406236 h
|
|
9.69909107815628 -1.06419660091886 2.70896050978559 c
|
|
9.30048008750756 1.83546963825928 5.45242612182056 h
|
|
9.25470039982770 -3.52937214578040 2.14124510371105 c
|
|
9.93615698393566 -4.30174863702177 0.36121159714984 h
|
|
11.39265504077492 -0.34239441817120 -0.99576723345935 h
|
|
13.01391951994625 1.02405798706380 1.63630734755405 h
|
|
9.19414028496136 -8.86563424374699 3.21752891464659 h
|
|
6.05367805344588 -8.65080204362029 4.45234254196461 h
|
|
1.87548538540600 -0.59305095601037 -2.36305330172682 cl
|
|
0.88525647644613 2.60824416166722 1.94268854340028 cl
|
|
-0.55725144656258 -2.64681098170576 2.07163978669450 cl
|
|
2.98782871566370 -3.65396001339201 11.61265079643812 s
|
|
8.36176186998840 -8.92516133151799 -2.13119249441864 s
|
|
10.82922579398361 5.94784399897842 1.87911682038640 s
|
|
1.77052604796849 -0.48350322749073 0.98943308557354 c
|
|
3.65081995849771 -0.97831763080659 1.78910417530227 h
|
|
0.79534411769405D-03 0.11370752016101D-02 0.30160029570776D-03
|
|
0.39857549778574D-03 -.34342637599283D-04 0.11937420324493D-03
|
|
0.92865272735570D-03 -.18281535283285D-02 -.29214151909670D-03
|
|
-.29024155586635D-02 0.14391902776403D-02 0.32551444387819D-03
|
|
-.19309880521059D-02 0.14515602252658D-02 0.26665004208672D-03
|
|
0.71524899029563D-03 -.17932259625101D-02 0.22291280377269D-03
|
|
0.10682905091992D-03 0.30216055361954D-02 -.17075048316971D-02
|
|
0.10307908116482D-03 -.67599822515007D-03 0.51389826431522D-03
|
|
-.49761559550364D-03 0.24774024355617D-03 -.15081544571884D-02
|
|
-.11800651125442D-02 -.14408442526066D-02 0.76835197759763D-04
|
|
-.23634306868663D-02 -.36958364992752D-03 0.16504757421907D-02
|
|
0.22362289274622D-02 0.42513328814871D-02 -.43073106467738D-02
|
|
-.17126347737881D-02 -.25788571846400D-02 -.24187404964971D-02
|
|
0.43247219883419D-02 -.12188177785667D-02 0.31130481435042D-02
|
|
0.24706930605396D-03 0.91808496703296D-03 -.48289838938386D-03
|
|
0.57349004451087D-03 0.12071139919665D-02 -.73501003179110D-03
|
|
-.17222316176570D-02 -.29641402900398D-03 -.32670196892932D-04
|
|
0.66175993941641D-03 0.16724366273788D-02 -.12972127073463D-03
|
|
0.58791987331336D-03 0.42920752216597D-03 0.95810019424390D-04
|
|
-.28894651168888D-03 0.86319650254239D-03 -.20856803871109D-03
|
|
0.45140710468931D-03 0.27667606522090D-03 0.12326570638607D-03
|
|
0.77115979774724D-03 -.74862853446605D-03 0.89670417650032D-03
|
|
-.81529845303186D-03 0.86085430828391D-04 -.46354564482668D-04
|
|
0.17833690136373D-03 0.75904479571138D-03 0.10680203454242D-02
|
|
-.63501586319338D-04 0.99243678602404D-04 -.11041960706690D-03
|
|
0.14657447789704D-03 -.67865075792044D-03 0.51938800746184D-03
|
|
0.33475536196458D-03 0.75085531973514D-03 -.39936078447914D-03
|
|
-.97821481487452D-03 0.93781646333302D-05 -.68141329394708D-03
|
|
0.13322130296192D-03 -.80026134709168D-03 0.10363931701302D-02
|
|
0.19783249924438D-03 -.53209355342048D-03 0.15566438684144D-03
|
|
0.12455937191451D-02 0.10469990285923D-02 0.23730167841888D-03
|
|
-.20977813289386D-02 -.94137191031163D-03 -.21994465502490D-02
|
|
-.14375394237134D-02 -.23395905959784D-03 -.29415406778044D-04
|
|
0.69648678009546D-03 0.38831663510929D-03 -.63247480013039D-03
|
|
-.25282190369233D-02 0.60905341505637D-03 0.15768435564450D-02
|
|
0.10399095478848D-03 -.21675871359590D-03 -.56230877315766D-03
|
|
-.53131804194322D-03 0.12292176772693D-02 -.14509519621483D-03
|
|
0.48756092015617D-03 0.53677847303768D-03 -.16733453891140D-02
|
|
-.54515577981345D-03 -.15295245035909D-02 -.21896481409705D-02
|
|
-.28886145574836D-02 0.20298682482861D-02 0.49085434949118D-02
|
|
-.81321299804333D-04 0.27480985036105D-02 -.22759805552341D-02
|
|
0.45307590088455D-02 -.18811837007562D-02 0.20176530422326D-02
|
|
-.61504238275433D-03 -.21333684989311D-03 0.40250950260238D-03
|
|
-.14866371228788D-03 0.65801130934073D-03 0.19382484327413D-02
|
|
-.63984903834909D-03 -.97165074911392D-04 -.18116800566210D-02
|
|
-.78263241073438D-03 -.68917540307902D-03 0.19338288817454D-02
|
|
0.60532981227019D-04 -.17831645628569D-03 0.82883354649609D-03
|
|
-.86171378929035D-03 -.86727790923817D-04 0.44966464107954D-03
|
|
0.25100402633447D-03 -.34785847883615D-03 0.21771126449664D-03
|
|
-.63568116197168D-03 0.32869818133400D-04 -.63824143979568D-03
|
|
-.32468389163068D-04 -.10983450698360D-02 0.29225194927788D-03
|
|
0.12458660058138D-02 -.56188614135081D-03 -.71485259856506D-04
|
|
-.32808680718996D-04 -.67866631434412D-04 -.84793222408162D-04
|
|
0.78186084615595D-03 -.19492322506746D-03 -.43652029375671D-03
|
|
-.50570263516615D-03 0.18271621795469D-03 0.10029936531742D-02
|
|
-.89056560643104D-03 0.68131012773158D-03 -.64069025206306D-03
|
|
0.10959268399568D-02 -.48956762520767D-03 -.79927304456795D-03
|
|
0.47608571135478D-03 0.53637066793792D-04 0.23526622234309D-03
|
|
0.42408725963239D-03 -.76864168620375D-03 0.11141215285729D-02
|
|
-.13475735556988D-02 0.23997424992721D-02 -.15595272605496D-02
|
|
-.84848567596639D-03 -.40649083649309D-03 -.15334185424991D-02
|
|
0.38769944742156D-03 0.37876083210012D-03 0.76432863795303D-03
|
|
-.11833392380470D-02 -.22170542810073D-02 -.22309407682941D-02
|
|
0.27087745664139D-03 0.75667154364464D-03 0.60944509256370D-03
|
|
-.14497213932662D-02 -.54518463337997D-03 -.82332825797055D-04
|
|
-.75490619004062D-03 0.14708219361872D-02 0.10640386858568D-02
|
|
-.21726752273056D-03 0.22788297697085D-02 -.65557354208610D-03
|
|
-.15327268290250D-02 -.52996330986364D-02 -.19638109791181D-02
|
|
-.26331956385446D-02 0.79667262468843D-03 0.18904391416105D-02
|
|
0.46843301030969D-02 -.89405764189618D-03 0.18588843524196D-02
|
|
-.49772459105261D-03 0.34751237811402D-03 -.58074704310419D-03
|
|
0.28887727277072D-03 -.24418902559333D-02 0.29900379129760D-04
|
|
-.10242292444794D-02 0.17995422809871D-02 0.47423216197244D-04
|
|
0.77812248025250D-03 -.20493092308684D-02 -.20858232207524D-02
|
|
0.19743265937782D-03 -.76930340770999D-03 -.21167581458383D-03
|
|
-.49379652726711D-03 -.35636734077463D-03 -.83800441627316D-03
|
|
0.52699000088937D-03 -.59497112811275D-04 -.82628171924446D-04
|
|
-.88877679308429D-03 0.66551484672834D-03 -.33861384643415D-03
|
|
0.98261137362915D-03 0.23602780725660D-03 -.73236988500798D-03
|
|
0.11964709004251D-02 0.46068676834668D-03 0.92219069062291D-03
|
|
-.15772955109010D-04 0.18687306865307D-03 -.76911090721183D-04
|
|
0.39743262872912D-03 0.53278272480287D-03 0.60549922795556D-03
|
|
-.18305468764514D-03 -.10277467666370D-02 -.54666410137420D-03
|
|
-.14422114951991D-02 0.33484382369200D-03 -.17270227171098D-03
|
|
0.13697990947880D-02 0.10154176344563D-02 -.93849025875343D-03
|
|
-.36621106095150D-03 0.12146915716367D-02 -.47634016887385D-03
|
|
0.84748229410042D-04 -.21212068554992D-03 0.81553526941216D-03
|
|
0.32527105134800D-03 0.40216748971806D-03 0.70739949010414D-04
|
|
-.13396309389547D-03 0.10829090633397D-02 -.57211922747929D-03
|
|
0.51081421416434D-03 -.64198286068491D-03 0.11823413559558D-02
|
|
-.61940062885409D-03 -.35664721291281D-03 0.25554532276869D-03
|
|
-.57492779647128D-03 0.48976828085359D-03 -.21264834462048D-03
|
|
0.66904677485926D-04 -.35632468219990D-03 0.85412297516206D-03
|
|
0.12699908675115D-03 -.74358436893170D-03 0.75361906848573D-03
|
|
-.48706539940284D-03 0.49209281129880D-03 -.38960072196233D-03
|
|
-.12449710868730D-03 0.53840452660105D-03 0.18098511480535D-03
|
|
0.13294862153175D-03 -.15033863058845D-04 0.42848225363986D-04
|
|
0.25945140376980D-03 0.50800259587306D-03 0.31882968655014D-03
|
|
0.33302902671901D-03 -.32757111937964D-03 0.85273252103028D-03
|
|
-.45635566629958D-03 0.45390838023460D-03 0.16394270871516D-02
|
|
-.12378983170171D-02 -.25778462515830D-03 0.57748160346786D-03
|
|
0.42665972685300D-03 -.72924964583841D-03 -.28098273215133D-03
|
|
-.88341395306218D-04 -.23750824693717D-03 0.61749772668415D-03
|
|
-.96152943287919D-03 0.55060732139602D-04 0.56046385451510D-03
|
|
0.12311671069739D-02 -.76822105552195D-03 -.12368691386406D-03
|
|
-.75429232073257D-04 -.80361762764963D-04 -.85280306966337D-03
|
|
-.77243069086199D-03 -.71258687730185D-04 -.16554300218131D-03
|
|
0.63477272220353D-03 -.61199752879185D-03 -.21237267745936D-03
|
|
0.87841103405746D-03 -.35208264619803D-03 -.46877680457931D-03
|
|
-.53351176366841D-03 0.91226685853064D-04 -.66169653684466D-04
|
|
-.26428207326578D-03 -.47204659571248D-03 0.99732153718602D-04
|
|
-.70751800729366D-03 -.21633018247926D-02 -.10684120469791D-03
|
|
-.92419585703295D-03 -.60898155342107D-03 -.11975772605804D-02
|
|
0.10071895597027D-02 0.80537433733613D-03 0.32303732777512D-03
|
|
0.13876745344707D-03 -.43028896320009D-03 -.33922987642485D-03
|
|
-.73399413330236D-03 -.92392876063323D-03 -.10205711569946D-02
|
|
0.14812668428126D-02 0.91170738797339D-03 0.50408129345182D-03
|
|
0.14463191652522D-03 0.90933257509370D-03 0.80229675668302D-04
|
|
-.61033891488921D-03 -.79584066822850D-04 -.57718202059417D-03
|
|
0.10860994383677D-02 0.79452287152147D-03 0.21970616722823D-03
|
|
0.10624679863119D-02 0.98959122580833D-03 0.72670712274482D-03
|
|
-.78252897412694D-03 -.46697199502429D-03 -.44063513159036D-03
|
|
-.16919005647653D-03 -.28669708352365D-03 -.53435066067151D-03
|
|
-.10819751608733D-04 -.68271195387313D-04 0.58567708115554D-04
|
|
0.81916956098341D-04 0.31910673823502D-04 0.78818007658703D-06
|
|
0.12263641623195D-03 0.19460027321685D-03 0.21599393330390D-03
|
|
0.12567550717235D-03 -.36834223348666D-03 0.96229185248481D-03
|
|
0.68469655529983D-03 0.62296610744247D-03 0.14927513163655D-03
|
|
-.36430292857981D-04 -.24392125290337D-03 0.11575189117146D-03
|
|
0.25353044823330D-04 -.61120595013533D-03 0.12220949823546D-02
|
|
0.14543763925062D-03 -.50350275838961D-04 -.19396556666940D-03
|
|
0.94379997458368D-03 0.89272250030265D-03 0.31372074719268D-03
|
|
0.51377597417009D-03 -.67909206061362D-03 -.37097380469293D-03
|
|
0.74451797610852D-03 -.84122537409367D-03 -.57718856487563D-03
|
|
0.39015818585758D-03 -.27568321725791D-03 -.52721811394981D-03
|
|
0.93922099960204D-03 0.39413140138618D-03 0.26475170559419D-03
|
|
0.85808838248800D-03 -.79009644261088D-03 -.34196135860460D-04
|
|
-.15589688539122D-03 -.47300062752195D-03 0.50680233795102D-03
|
|
-.17769913262031D-03 -.46452218689124D-04 -.11817583060780D-02
|
|
-.18597558488042D-03 0.53757700453019D-03 0.22771136993585D-03
|
|
-.78395060527552D-03 -.77914362131265D-03 0.49763473213775D-03
|
|
0.13546068384176D-03 -.86985033002086D-03 0.11462765317785D-02
|
|
0.11251242674441D-02 -.62583612502531D-03 -.37296062665722D-03
|
|
0.14988739975620D-02 0.14449030933693D-02 0.76606434539978D-03
|
|
0.10399818113422D-02 0.22640029649827D-03 0.50801986614203D-03
|
|
0.51866029905392D-03 0.13638750969970D-04 0.11170771179929D-03
|
|
cycle = 25 UFF energy = 0.3554683411 |dE/dxyz| = 0.021224
|
|
-6.18444575330760 -5.50971092631600 -4.44085045113195 c
|
|
-5.27441761824056 -7.17724944896878 -3.54420935640619 h
|
|
-4.17368472451004 -4.24525318474163 -6.15552023927378 c
|
|
-3.74882737150723 -1.61408993558700 -6.07711495733270 n
|
|
-1.80243861330697 -1.10940868992565 -7.84207531553817 c
|
|
-1.13831418477565 -3.29591090753476 -8.98992914586469 c
|
|
-2.76453473766285 -5.38412996558715 -8.20745637532530 n
|
|
-1.51309953161548 -7.81770564677069 -7.60193402175240 c
|
|
-1.37375529939908 -8.89383998588031 -9.40710276909109 h
|
|
-2.75003236036744 -9.04780369115151 -6.43224664845987 h
|
|
0.74583274121616 -3.57332691057653 -11.11004441716591 c
|
|
0.61750504620323 -1.98096488873664 -12.49430606306585 h
|
|
0.38023009171346 -5.35969776497583 -12.16059268318844 h
|
|
2.68898795759758 -3.60596190102594 -10.28218289057714 h
|
|
-0.99066496893839 1.30400529342023 -8.26982867763006 c
|
|
0.91451016063522 1.83073637984004 -10.02182667989628 o
|
|
-7.11751869387349 -3.70065220649816 -2.48139383267341 n
|
|
-6.21179861334684 -1.94816721432133 -2.57658349688586 h
|
|
-8.54777210063253 -6.39149607284994 -5.97370540331663 c
|
|
-9.42652513218313 -4.66028882242155 -6.82721765757505 h
|
|
-10.50565477140967 -7.64906428171085 -4.22577362483455 c
|
|
-9.65904755145422 -9.28771907780593 -3.20892546712188 h
|
|
-12.18716694535490 -8.30197701556046 -5.30243994115090 h
|
|
-11.19431941951651 -6.29094994146528 -2.77634377399287 h
|
|
-7.95206334468800 -8.28218425996524 -8.09687162329481 c
|
|
-7.00272065357707 -9.99727925669107 -7.34175234945172 h
|
|
-6.77136592777192 -7.40509252964531 -9.59248148360252 h
|
|
-9.72305409439980 -8.89312612300168 -9.05516584502317 h
|
|
-1.30655891872421 5.93156971005255 -7.18410865679116 c
|
|
0.74376329330280 5.80872286523200 -7.62695741300998 h
|
|
-1.55699296553699 7.10193605506119 -4.50863214317468 c
|
|
-3.14683552169546 6.00626132771225 -2.67324785132232 n
|
|
-2.90327073951920 7.49887226594861 -0.46714436340194 c
|
|
-1.32568116725652 9.44829040336291 -0.96019557829043 c
|
|
-0.57554639392628 9.49768204731691 -3.61760410075672 n
|
|
2.13093154329982 9.96953916912553 -4.17058124780519 c
|
|
2.36127242229094 12.05596410539972 -4.34139668178754 h
|
|
2.65588974848751 9.29565573558587 -6.08895761309278 h
|
|
-0.66083571614659 11.56415482113248 0.82834901852426 c
|
|
-2.32746151572272 12.18783356299305 1.96744895032578 h
|
|
0.02472304210383 13.22639549515623 -0.26382528200427 h
|
|
0.85357271218793 10.88957626681225 2.13757027588699 h
|
|
-4.27084825158471 6.95784401515712 1.65427485615823 c
|
|
-4.06456493647124 8.42266441724840 3.84462219458329 o
|
|
-2.50183962968098 3.37108674683568 -7.27392442125531 n
|
|
-3.13768004642722 2.78700914774407 -5.49695826222659 h
|
|
-2.65879630689596 7.58106501653679 -9.22570793487496 c
|
|
-4.71399328715049 7.65953721843208 -8.70859477790861 h
|
|
-2.42185428489586 6.37983114856597 -11.86610869119612 c
|
|
-3.36891222655519 7.55184771845211 -13.32972092069377 h
|
|
-3.33443337585223 4.48712588322462 -11.90955562796672 h
|
|
-0.39969477176513 6.11994528570130 -12.39243851346743 h
|
|
-1.63759410334488 10.29357966416224 -9.42223887226054 c
|
|
0.42116961242966 10.30086576959648 -9.84064345563591 h
|
|
-2.01814112659901 11.38109521612530 -7.66883438714253 h
|
|
-2.61648177736394 11.33938957910816 -10.96381273960950 h
|
|
-7.43896418691252 4.11692849837594 3.80643259454474 c
|
|
-6.26108882055398 4.65188380130185 5.46240420360555 h
|
|
-7.52586099483402 1.18895285470124 3.69693824502150 c
|
|
-7.13913866054708 -0.11620001613772 1.40480240441635 n
|
|
-7.27466689269869 -2.72415180116429 1.98883071099253 c
|
|
-7.81481776800992 -2.98994212152830 4.47285955997550 c
|
|
-8.31141745801634 -0.54789926172007 5.66209972998021 n
|
|
-7.21604309887461 -0.09473718715566 8.20168649376015 c
|
|
-8.63587330628914 -0.77261697642793 9.60177546491060 h
|
|
-7.09362384651561 1.95622863120964 8.63667914181000 h
|
|
-8.30829078194123 -5.45083488101726 5.82302592138965 c
|
|
-9.39102595559221 -6.80818031840787 4.61929416044619 h
|
|
-9.43895461383925 -5.09640846927740 7.56044511898771 h
|
|
-6.45195978529393 -6.32072549664249 6.33194853411619 h
|
|
-7.05280482814727 -4.51350883291550 0.14382523301078 c
|
|
-7.04271254799920 -7.09711216169965 0.70696159662056 o
|
|
-6.34925347595640 5.17423073165058 1.42325147326408 n
|
|
-5.73332375241112 3.75302349854145 0.19523026672237 h
|
|
-10.13687839743250 5.28142281631439 4.10007544038405 c
|
|
-11.24284551461490 4.74825126662463 2.37048574828284 h
|
|
-10.00696446437066 8.18518479532908 4.24797681223323 c
|
|
-11.92127774963444 9.02755399837247 4.45415834459626 h
|
|
-9.16874344703853 8.98495942469986 2.49378808661743 h
|
|
-8.80418085692043 8.80281034692944 5.86298524279382 h
|
|
-11.58106145586121 4.36501776572968 6.44808860807130 c
|
|
-10.51646181733801 4.79080450518270 8.20823670728318 h
|
|
-11.99530170439557 2.31071316807280 6.33638113632288 h
|
|
-13.45353378360008 5.31803832423251 6.57782635723668 h
|
|
-4.67250774729235 -1.30124035710070 8.75356874908298 c
|
|
-2.48353787245316 -0.24311962755544 7.87778563802897 c
|
|
-4.55417966192090 -3.26900840721223 10.43751254028641 c
|
|
-0.23452905346446 -1.10335906046081 8.78823937289560 c
|
|
-2.53916053387639 1.31967191957735 6.53593791850287 h
|
|
-2.29241685955108 -4.14281038357811 11.27034918658596 c
|
|
-6.27279449532987 -4.11408363886651 11.18464368379291 h
|
|
2.02774170902445 -0.14465309233089 8.23799613594509 c
|
|
-0.15889330873165 -3.02142440545813 10.45338096236726 c
|
|
-2.18883755053914 -5.67726140024522 12.63303632800994 h
|
|
3.91734783116729 -1.27278364800449 9.48299496218672 c
|
|
2.32282899669064 1.40646174641141 6.92572162498559 h
|
|
6.65698789413710 -0.64841441042652 9.11911537597171 c
|
|
6.90615869076699 1.43446327612190 9.26823318807221 h
|
|
7.76346540592862 -1.51350427140754 10.68340297361819 h
|
|
1.07244695629628 -7.68053530680453 -6.36260669701939 c
|
|
1.31135712243206 -7.21373548615083 -3.83051783192609 c
|
|
3.15783954191493 -8.38799020074749 -7.73065679106647 c
|
|
3.60054299634506 -7.57473033379610 -2.70808317263718 c
|
|
-0.32255755995452 -6.64940659272427 -2.70983671375430 h
|
|
5.43560561326074 -8.67439197598295 -6.58857918975389 c
|
|
3.00300428577972 -8.80091283518686 -9.73876474766167 h
|
|
4.07064625951644 -7.36208877206524 -0.24271269481397 c
|
|
5.61572256294893 -8.29420908385211 -4.07843332281886 c
|
|
7.08521958417095 -9.27417475797489 -7.65663587401341 h
|
|
6.45402832425675 -7.94356450761668 0.37162077202945 c
|
|
2.66523800478182 -6.79660556403609 1.14294384714333 h
|
|
4.04152181253650 8.94060638852818 -2.29213425441752 c
|
|
4.65437501264396 6.42969363296095 -2.26336716712477 c
|
|
5.42502555168458 10.60946400924957 -0.86588862777581 c
|
|
6.70051171195455 5.66457167313085 -0.90062371863122 c
|
|
3.58176906281127 5.07479813761893 -3.38749993271639 h
|
|
7.41724837390569 9.79899197858683 0.53024323853752 c
|
|
4.99417176060518 12.61971663514197 -0.89019882293642 h
|
|
7.62699462749436 3.32305411558241 -0.84853671376483 c
|
|
8.04628211407159 7.33312715566159 0.46712541077359 c
|
|
8.54751886831728 11.11997436027643 1.62825466969191 h
|
|
9.73468687022137 3.11811398270828 0.53458201404135 c
|
|
6.78798005408038 1.73966278673044 -1.85368288541723 h
|
|
11.14141489396490 0.69304778991609 0.94397377647119 c
|
|
7.51472008267098 -7.75761808848942 2.99372131169640 c
|
|
7.61782339960421 -1.66728410905072 6.62515492692587 c
|
|
7.21368743883581 -4.12705979530580 5.97915790447124 c
|
|
8.91471495752802 -0.13928292361169 5.01854824014867 c
|
|
8.02081241460542 -5.03500062230851 3.71570763034672 c
|
|
6.21580756422074 -5.36970286756979 7.27959208525124 h
|
|
9.73881185439170 -1.02606232626052 2.74733430178120 c
|
|
9.28375252286328 1.81663362907501 5.54071460672541 h
|
|
9.32297075240477 -3.48315449923993 2.12714062677356 c
|
|
10.02145592762076 -4.21296536414467 0.33582820127349 h
|
|
11.47152774890079 -0.22085605009333 -0.92131061134676 h
|
|
13.03083488132062 1.13534266988153 1.75331916814090 h
|
|
9.32156727139416 -8.83080320377305 3.06915561174288 h
|
|
6.18784259622271 -8.69192671935455 4.33168859866730 h
|
|
1.90044022739417 -0.49069153426737 -2.38769261213447 cl
|
|
0.81827936686762 2.58358755155911 1.99090985241654 cl
|
|
-0.57111357824194 -2.68957678248283 1.95775743765381 cl
|
|
2.95384892297660 -3.83699857412229 11.52261344329865 s
|
|
8.44255669227764 -8.78984609408662 -2.27254550632586 s
|
|
10.74315722008986 6.01308170065240 2.04398805648845 s
|
|
1.74740321649710 -0.47282505961484 0.96526785099319 c
|
|
3.62176639871303 -0.97010678005525 1.77689746144122 h
|
|
0.65764264896293D-03 0.79195244871347D-03 0.26449736414002D-03
|
|
0.32604831368024D-03 -.65976689506619D-04 0.11972592710029D-03
|
|
0.71084548110655D-03 -.14088857202619D-02 -.13826053266563D-03
|
|
-.25157826814523D-02 0.12061295185693D-02 0.56673207682118D-03
|
|
-.14203967697921D-02 0.11608847371806D-02 0.22925607041855D-03
|
|
0.59883717612370D-03 -.14892263950365D-02 0.19880326066624D-04
|
|
-.19127996754025D-04 0.22876486692042D-02 -.15422245299005D-02
|
|
-.35538536006597D-04 -.51605715011747D-03 0.43522136928031D-03
|
|
-.49069566068427D-03 0.15080014963595D-03 -.12822651570469D-02
|
|
-.10213390370660D-02 -.12539675558971D-02 0.20303476864108D-03
|
|
-.21599019931604D-02 -.63148239474629D-03 0.13237600001233D-02
|
|
0.17102605877690D-02 0.40316014612515D-02 -.40623342486344D-02
|
|
-.15282827966558D-02 -.23452707128437D-02 -.20096884559962D-02
|
|
0.42653111175443D-02 -.93725051899403D-03 0.28889694473817D-02
|
|
0.36658502495259D-03 0.57278043437981D-03 -.40492492820786D-03
|
|
0.68039125920698D-03 0.94820318950822D-03 -.77990128934671D-03
|
|
-.20341612699210D-02 -.81972888850358D-03 -.15402678512237D-03
|
|
0.10268958793546D-02 0.23975205730752D-02 -.33986951469601D-03
|
|
0.54890076771347D-03 0.45766008558706D-03 0.15824898149609D-03
|
|
-.26055886841047D-03 0.83961517821076D-03 -.22058269709326D-03
|
|
0.25832663648716D-03 0.11817660930128D-03 0.79513931255141D-04
|
|
0.65995892333764D-03 -.74086654938940D-03 0.82260872194821D-03
|
|
-.63789856516400D-03 0.50544700956104D-04 -.70057281727997D-04
|
|
0.54526727057844D-04 0.74299749744160D-03 0.10168168619590D-02
|
|
-.99310328709767D-04 -.52605383600532D-04 -.20850064755023D-03
|
|
0.16109859361822D-03 -.69069102542630D-03 0.46907694062963D-03
|
|
0.33181804132012D-03 0.67495084226043D-03 -.48206285966168D-03
|
|
-.80996356785009D-03 -.59987083063975D-04 -.63361644005792D-03
|
|
0.21316971703180D-03 -.58192419525002D-03 0.78328916772508D-03
|
|
0.17892771478256D-03 -.41279919657785D-03 0.10823016104089D-03
|
|
0.98031092173976D-03 0.67461893251559D-03 0.12808104344294D-03
|
|
-.17186901043721D-02 -.98872854790045D-03 -.19121693635000D-02
|
|
-.10895370332810D-02 -.21685725810032D-03 0.38280166886770D-04
|
|
0.56623867801221D-03 0.44433462859103D-03 -.48100366112824D-03
|
|
-.20412423290434D-02 0.66194323983100D-03 0.11435688618992D-02
|
|
0.46312828988539D-04 -.24497148990179D-03 -.54201093748239D-03
|
|
-.49250159889834D-03 0.10337225094749D-02 -.19762026233459D-03
|
|
0.43790169101337D-03 0.34562689058895D-03 -.14317912090410D-02
|
|
-.38478472104189D-03 -.11563552570437D-02 -.21952639246174D-02
|
|
-.30783453255973D-02 0.19620483926596D-02 0.44251322177175D-02
|
|
0.34963405398289D-04 0.24384652409844D-02 -.21425955020236D-02
|
|
0.42800908950376D-02 -.18966917647542D-02 0.21986998082751D-02
|
|
-.30636561778709D-03 -.76047617576745D-04 0.37436691603807D-03
|
|
-.70991460040026D-04 0.69364543442627D-03 0.17367325559253D-02
|
|
-.59713319555359D-03 0.24390114660075D-03 -.21750145779669D-02
|
|
-.10382138799503D-02 -.72645882808243D-03 0.24569856155274D-02
|
|
0.51719292035842D-04 -.24038473710345D-03 0.75955357169235D-03
|
|
-.79418946744425D-03 -.84256698550432D-04 0.41004626021240D-03
|
|
0.19459631870533D-03 -.24081692866513D-03 0.35515660695382D-04
|
|
-.48265766195274D-03 0.28798231606422D-04 -.49142593543414D-03
|
|
-.10049861354554D-03 -.10096425357676D-02 0.20464550078642D-03
|
|
0.10890083985372D-02 -.46517143509622D-03 -.10076773342742D-03
|
|
0.27218322922770D-05 0.71275746161446D-04 -.12637307402427D-03
|
|
0.72751105568433D-03 -.14887599424282D-03 -.38838099246728D-03
|
|
-.44832223375344D-03 0.23551380139237D-03 0.89053806316924D-03
|
|
-.70076752329219D-03 0.61888238991758D-03 -.53692075933673D-03
|
|
0.88366825207050D-03 -.35463656891551D-03 -.53664320823233D-03
|
|
0.39106505582174D-03 0.59471487713426D-04 0.20489248033099D-03
|
|
0.42634208045764D-03 -.48178101725683D-03 0.82306630432573D-03
|
|
-.98525707410236D-03 0.22517168468013D-02 -.14383309406768D-02
|
|
-.59563165302020D-03 -.36881470771720D-03 -.11959675210189D-02
|
|
0.23574913695144D-03 0.14752974517117D-03 0.71709756309604D-03
|
|
-.12374644464077D-02 -.17292749505107D-02 -.17662856295339D-02
|
|
0.20355822508251D-03 0.74375691771720D-03 0.48520496070782D-03
|
|
-.12812030242245D-02 -.38257576668378D-03 -.44662203317546D-04
|
|
-.54076532215352D-03 0.13379198571477D-02 0.88771179435807D-03
|
|
-.36766267587936D-03 0.21846083042503D-02 -.31867246898332D-03
|
|
-.17771566771492D-02 -.48856914138593D-02 -.21003215611219D-02
|
|
-.23207274907295D-02 0.83469047601359D-03 0.17722008277192D-02
|
|
0.46453919886257D-02 -.10889282456777D-02 0.16546203098714D-02
|
|
-.33182990699938D-03 0.24756826098415D-03 -.25736677290130D-03
|
|
0.20049917421902D-03 -.23320385582622D-02 0.19042227878908D-03
|
|
-.12402904305875D-02 0.18894239897978D-02 0.25108985830505D-03
|
|
0.75650119914095D-03 -.22859366528224D-02 -.21865158179042D-02
|
|
0.28313177877198D-03 -.65598238975840D-03 -.26280976074888D-03
|
|
-.42916778165431D-03 -.34114784524505D-03 -.79329694471487D-03
|
|
0.32905354849168D-03 0.35042275416701D-04 -.54235439236957D-05
|
|
-.70968023038239D-03 0.50184518004984D-03 -.24623324483772D-03
|
|
0.86243287581176D-03 0.28712246730409D-03 -.76232490043714D-03
|
|
0.10389873341869D-02 0.43669084267218D-03 0.84837095932244D-03
|
|
-.12937359991234D-03 0.14575090749089D-03 0.49559536333181D-04
|
|
0.38386274955618D-03 0.47934878881947D-03 0.61863253726660D-03
|
|
-.21633679227196D-03 -.96993190982077D-03 -.45439666569094D-03
|
|
-.12422992539515D-02 0.26711506151397D-03 -.73443839876147D-04
|
|
0.10642798573531D-02 0.87432466409682D-03 -.86637088416791D-03
|
|
-.34274169700854D-03 0.98477211794362D-03 -.45257696541555D-03
|
|
0.63925819687735D-04 -.28396245358680D-03 0.70541220031568D-03
|
|
0.32319183851204D-03 0.30632885898536D-03 0.50157742375011D-04
|
|
-.14817463935419D-03 0.95465269133071D-03 -.57172663078251D-03
|
|
0.55163658250854D-03 -.63817442252428D-03 0.10355128052131D-02
|
|
-.48746826164061D-03 -.30382983827072D-03 0.20687589099806D-03
|
|
-.44964707324598D-03 0.39964334697762D-03 -.19607416749793D-03
|
|
0.15171684408009D-03 -.42680349994953D-03 0.79057697229924D-03
|
|
0.13637293636522D-03 -.66987485649026D-03 0.67373637010297D-03
|
|
-.39049218510000D-03 0.37030629478942D-03 -.28443680617159D-03
|
|
-.70094379612932D-04 0.55790554133735D-03 0.77142394510393D-05
|
|
0.77442731554140D-04 0.36988186677611D-04 0.11998733146401D-03
|
|
0.24132889304221D-03 0.57440021780658D-03 0.26395109520484D-03
|
|
0.28032518301550D-03 -.27076718693047D-03 0.75154335117261D-03
|
|
-.49193603234527D-03 0.45519259352490D-03 0.13081198970929D-02
|
|
-.10758050846622D-02 -.13852608025917D-03 0.45710326157772D-03
|
|
0.42134710907962D-03 -.57187843556511D-03 -.33110366264855D-03
|
|
-.31006492321850D-04 -.17101795012368D-03 0.53951992581193D-03
|
|
-.89338488424117D-03 0.10148162642429D-03 0.48951410584392D-03
|
|
0.11876712800003D-02 -.63951636183452D-03 -.93215697341201D-04
|
|
-.43108862949687D-04 -.62449467717703D-04 -.70682288110339D-03
|
|
-.64269298450838D-03 -.29381362151649D-04 -.97830139705389D-04
|
|
0.69900051242820D-03 -.51816387672307D-03 -.17919756413394D-03
|
|
0.80703145939823D-03 -.31590396140027D-03 -.41013653877476D-03
|
|
-.38683251519029D-03 0.73415251978979D-04 -.62476446331093D-04
|
|
-.33182754254210D-03 -.30570457961551D-03 0.20402394851879D-03
|
|
-.73717637596378D-03 -.18238385403513D-02 -.19876073799780D-03
|
|
-.85283658968493D-03 -.52672564807338D-03 -.10135119430371D-02
|
|
0.88592852578330D-03 0.78550028675578D-03 0.39763336440406D-03
|
|
0.10079299692851D-03 -.40492884815778D-03 -.26540565709999D-03
|
|
-.72564943550762D-03 -.85399098545273D-03 -.91556002311737D-03
|
|
0.13269806953092D-02 0.79349204424371D-03 0.55665054007006D-03
|
|
0.12911279608897D-03 0.74952370477148D-03 0.11020714147657D-03
|
|
-.52734918033249D-03 -.12573579242932D-03 -.48794073428892D-03
|
|
0.10113744378347D-02 0.72103517726338D-03 0.33188680007283D-03
|
|
0.95951370575161D-03 0.88836112605392D-03 0.68126251708014D-03
|
|
-.61043760294839D-03 -.41036889218351D-03 -.34904404646326D-03
|
|
-.24487017296410D-03 -.43048490184948D-03 -.53626724935562D-03
|
|
0.24194413157604D-04 -.50331968269954D-05 -.25811944128248D-04
|
|
0.31734965768600D-04 -.45623554865911D-04 -.16105658275831D-04
|
|
0.17205083953697D-04 0.20737200011858D-03 0.27159119632055D-03
|
|
-.15361793300244D-05 -.40020453360047D-03 0.87014400083660D-03
|
|
0.56097228395380D-03 0.67044374071616D-03 0.16500689800377D-03
|
|
-.97255886744031D-04 -.30039164796932D-03 0.19790693477218D-04
|
|
-.65835953435437D-04 -.56601498853854D-03 0.10413265900728D-02
|
|
0.13686432382970D-03 0.54882871150626D-04 -.25710022382030D-03
|
|
0.74899536482276D-03 0.84805051897981D-03 0.27979313362983D-03
|
|
0.46084826087885D-03 -.59976826778502D-03 -.46359160514876D-03
|
|
0.62010100317873D-03 -.70372202025026D-03 -.58444744132502D-03
|
|
0.35076408875564D-03 -.31496464195891D-03 -.58252815389084D-03
|
|
0.84577072005848D-03 0.35673447833659D-03 0.21681259415691D-03
|
|
0.76902189319244D-03 -.72659685570305D-03 -.37080766800801D-04
|
|
-.24619813039397D-03 -.46771057878744D-03 0.55737428969814D-03
|
|
-.10167238442893D-03 -.57796072061914D-04 -.12697086609011D-02
|
|
-.19305474784196D-03 0.68165345899699D-03 0.27926431753001D-03
|
|
-.85545574453084D-03 -.83830120545886D-03 0.51437896364941D-03
|
|
0.96694280887658D-04 -.90107173373098D-03 0.10890832501603D-02
|
|
0.11259324304794D-02 -.57729697350022D-03 -.45111718104396D-03
|
|
0.13584680563901D-02 0.14298680984387D-02 0.80756254855359D-03
|
|
0.10449573014950D-02 0.17083019871373D-03 0.51398254363159D-03
|
|
0.41392421322937D-03 0.24239605905971D-04 0.96920446192793D-04
|
|
cycle = 26 UFF energy = 0.3520327045 |dE/dxyz| = 0.019366
|
|
-6.18744821206537 -5.52739158727987 -4.36466620743967 c
|
|
-5.28007408151516 -7.18715296933809 -3.45007374803061 h
|
|
-4.17967531206275 -4.28624322597854 -6.10468640783350 c
|
|
-3.71890426866180 -1.66123364022244 -6.02539019265724 n
|
|
-1.82236843131134 -1.16775179092939 -7.84450786492109 c
|
|
-1.21693402575504 -3.35282566715145 -9.02086781052423 c
|
|
-2.82289957178810 -5.43793502335950 -8.18612710267946 n
|
|
-1.53201979380328 -7.84669400783092 -7.56841135507233 c
|
|
-1.41102270447616 -8.95320610386106 -9.35580349592511 h
|
|
-2.73252119394157 -9.06809663994174 -6.35217834161129 h
|
|
0.58408669247490 -3.62349998892645 -11.21149512155233 c
|
|
0.32822927913271 -2.06972543141835 -12.62064252559492 h
|
|
0.24659977029611 -5.44932892071590 -12.19770637899412 h
|
|
2.56064767815794 -3.55580601627556 -10.47046543166835 h
|
|
-1.00633951979017 1.23975179188865 -8.29537094464744 c
|
|
0.85653717289495 1.74978042309232 -10.09746958563603 o
|
|
-7.10031752774760 -3.68787372477516 -2.42206300292246 n
|
|
-6.11444257422392 -1.97718530597476 -2.48966211105909 h
|
|
-8.55689199096860 -6.41902650440198 -5.88655208852186 c
|
|
-9.40808015841870 -4.69999333802766 -6.79076542029529 h
|
|
-10.54635470872159 -7.60702860278497 -4.12560936869580 c
|
|
-9.73009218299240 -9.23037391361581 -3.06137049017422 h
|
|
-12.22467366748146 -8.26806299022022 -5.20123856019143 h
|
|
-11.23426391440677 -6.20376826323412 -2.72013185573629 h
|
|
-7.96883487236114 -8.37490111843639 -7.95408555911750 c
|
|
-7.01625916712680 -10.06590950067833 -7.15015435315339 h
|
|
-6.79492362448904 -7.54542269322121 -9.48109243408740 h
|
|
-9.74077104715929 -9.01639618961930 -8.88904170360201 h
|
|
-1.27076354580060 5.87421108279250 -7.20085358103538 c
|
|
0.77782688115004 5.73756812289060 -7.64896542740840 h
|
|
-1.51320059822168 7.07257105484209 -4.53449925588233 c
|
|
-3.08136210216376 5.98194922418454 -2.67685863959456 n
|
|
-2.87767818769271 7.52601930449394 -0.50419942513734 c
|
|
-1.34212330437064 9.49604622777997 -1.03443515978387 c
|
|
-0.56392426357379 9.49724849985737 -3.68499167806588 n
|
|
2.15266000951547 9.95135125614182 -4.19727827205247 c
|
|
2.39963119247383 12.03269100638571 -4.39666098615878 h
|
|
2.70565378573386 9.24046706420900 -6.09447630951133 h
|
|
-0.75668329354398 11.67138307582919 0.70851612060745 c
|
|
-2.48420306772234 12.33278784385394 1.72895066402002 h
|
|
-0.00064590592928 13.29045410734913 -0.39873580524660 h
|
|
0.67608390469003 11.03476381511237 2.12386586272711 h
|
|
-4.24828247373412 7.01159678455293 1.62185416508768 c
|
|
-4.07090083405163 8.52762805069792 3.77948022888733 o
|
|
-2.47512675231859 3.31601014343695 -7.25425705867673 n
|
|
-3.02800133999231 2.72902561235018 -5.45021148657543 h
|
|
-2.62312512762260 7.51648807808538 -9.25097996059277 c
|
|
-4.66887078546303 7.64081900083366 -8.70696852135895 h
|
|
-2.45006236640901 6.27960240275368 -11.87951980021709 c
|
|
-3.39755492891886 7.45176515489397 -13.34187909894257 h
|
|
-3.39939911940917 4.40505935736370 -11.88714789792485 h
|
|
-0.44181723210515 5.97985416585174 -12.43499409241449 h
|
|
-1.55007190388531 10.20591820753239 -9.50009392822937 c
|
|
0.50921629021960 10.16574657779171 -9.91341685258205 h
|
|
-1.91268554897322 11.33639437388066 -7.77111955860483 h
|
|
-2.50417651095382 11.24143015222386 -11.06302609149371 h
|
|
-7.38586029805542 4.16377884882628 3.81979634220222 c
|
|
-6.19551774861694 4.70489585916293 5.46499131812624 h
|
|
-7.49732981680351 1.23358427888403 3.73222415230119 c
|
|
-7.09327807729242 -0.09125645628761 1.45406732261971 n
|
|
-7.30600729223529 -2.69150575384058 2.04175056703288 c
|
|
-7.90270338151424 -2.93534585434912 4.51248398476263 c
|
|
-8.33816379656958 -0.47875838718839 5.69768335225806 n
|
|
-7.19754517276997 -0.06123578737324 8.22254437274046 c
|
|
-8.60909147703690 -0.70819037309044 9.64466582438558 h
|
|
-7.01737498677344 1.98590001170303 8.65629914603175 h
|
|
-8.50406605887411 -5.38152697707856 5.84341291038338 c
|
|
-9.69102595559221 -6.64745789186981 4.63860316150468 h
|
|
-9.56701757341900 -4.99263011507429 7.61411662486391 h
|
|
-6.69009130848115 -6.36775499701612 6.28825234500006 h
|
|
-7.10251789166476 -4.49351961655300 0.20678919111503 c
|
|
-7.16892583610668 -7.07329431861674 0.78279556981565 o
|
|
-6.29517099061349 5.18749616627547 1.42107033758171 n
|
|
-5.62150174131615 3.74594912004285 0.24852001560385 h
|
|
-10.07822858400834 5.34346965824707 4.11930192308222 c
|
|
-11.20874293254319 4.76855592130512 2.41949833633606 h
|
|
-9.95102640382783 8.24978113346183 4.19278618998299 c
|
|
-11.86245401435032 9.09393932301108 4.40983194872511 h
|
|
-9.14533968676147 9.00775491956988 2.40555905410764 h
|
|
-8.72630029200902 8.90804174605383 5.77416995054172 h
|
|
-11.48622400197691 4.48801170612635 6.51349642406686 c
|
|
-10.37756258538289 4.92622153398117 8.24317938198243 h
|
|
-11.93449177652586 2.43971521090633 6.44624302509501 h
|
|
-13.34135453424723 5.46891969329615 6.66931079465615 h
|
|
-4.67551860199469 -1.33079470882445 8.72943823334185 c
|
|
-2.47418422587822 -0.29094207411671 7.86450781895473 c
|
|
-4.58141078580959 -3.34075548536598 10.36353693835716 c
|
|
-0.23574080603772 -1.20208904233092 8.74864129091555 c
|
|
-2.51168409657828 1.30445963077698 6.56170024676285 h
|
|
-2.32957666874305 -4.26941275090758 11.16450131318533 c
|
|
-6.30951749364188 -4.17263333975367 11.10183453298253 h
|
|
2.03562659492478 -0.24977595277547 8.22770147116592 c
|
|
-0.18221780057741 -3.15917286229322 10.36824241336697 c
|
|
-2.24415506798809 -5.83452322959956 12.49269068826564 h
|
|
3.90999853432708 -1.41727371853417 9.45816130959234 c
|
|
2.34762529116785 1.33344133333159 6.95729790237532 h
|
|
6.65166686301934 -0.78033831177014 9.14491862371018 c
|
|
6.89667876303839 1.29842635500881 9.35107215389137 h
|
|
7.74069342586942 -1.68456180185101 10.69890436988069 h
|
|
1.07369884109061 -7.65395427620664 -6.38070120432323 c
|
|
1.34685417089445 -7.18969467206215 -3.85229697551470 c
|
|
3.15018896935992 -8.30466114302574 -7.78891183618361 c
|
|
3.65992531666749 -7.51143344836131 -2.76983941547247 c
|
|
-0.27989551919968 -6.66819340013891 -2.70129122282580 h
|
|
5.45337021730826 -8.54514212203473 -6.68720956245141 c
|
|
2.96895375564675 -8.71431827121424 -9.79484200580274 h
|
|
4.15996569108467 -7.32240343722955 -0.30900459783765 c
|
|
5.66714554137184 -8.17868197923412 -4.17745092788179 c
|
|
7.09665031658686 -9.10500274258811 -7.78572675984994 h
|
|
6.55856025251919 -7.87916507979997 0.26511120386442 c
|
|
2.76296251654517 -6.80337845308074 1.10414934414133 h
|
|
4.02086107957676 8.94185235850507 -2.26727312306152 c
|
|
4.66332253188039 6.43905465542031 -2.23291394017543 c
|
|
5.33779599854877 10.61890426483837 -0.79000890821361 c
|
|
6.68298001976994 5.69271402514848 -0.82306194371043 c
|
|
3.64104911757969 5.07837829163264 -3.39541893379653 h
|
|
7.30013051248611 9.82506019115946 0.65754573067108 c
|
|
4.88145971622876 12.62288719391887 -0.81617905656388 h
|
|
7.64834787506147 3.36743569820360 -0.77566954601254 c
|
|
7.96730244210102 7.36906903397946 0.59273933599218 c
|
|
8.38177447213147 11.15344889009598 1.79408314398043 h
|
|
9.73152777673873 3.18577720601774 0.64621770111825 c
|
|
6.86139340326767 1.78124435103967 -1.81911427850336 h
|
|
11.18216743410981 0.78551160837947 1.03931158476936 c
|
|
7.63981093106086 -7.74442769692047 2.88025290735998 c
|
|
7.64049020865698 -1.73307241559633 6.63754958332277 c
|
|
7.26759150777085 -4.18211135503317 5.93642626802954 c
|
|
8.93042401568484 -0.15652951653860 5.07342784783611 c
|
|
8.10568734754257 -5.03334232989536 3.66276333060790 c
|
|
6.27028762788783 -5.46153251567240 7.20087058907930 h
|
|
9.78441774381658 -0.98673563238093 2.79219738537995 c
|
|
9.26952867143006 1.79291038869975 5.63753914808221 h
|
|
9.39981410322723 -3.43382949810817 2.11610087078199 c
|
|
10.11622536442800 -4.11767075553712 0.31374782001402 h
|
|
11.56061810008166 -0.09266233248040 -0.83420800081616 h
|
|
13.04875603431956 1.25316419183135 1.88585248507498 h
|
|
9.46470989235001 -8.78841140270539 2.91234894263178 h
|
|
6.34122583883365 -8.73474852778356 4.20614197319716 h
|
|
1.93701648365856 -0.38901573380995 -2.40515402167185 cl
|
|
0.75735069237230 2.54899366088666 2.04434052646098 cl
|
|
-0.57185935176515 -2.73841014073180 1.84169318762063 cl
|
|
2.92064273579688 -4.02818695983319 11.42476379894167 s
|
|
8.52802344655758 -8.64511849148787 -2.41753840268363 s
|
|
10.64979795595812 6.07778690669381 2.21745273120466 s
|
|
1.73406437135495 -0.46748373694438 0.94475415431131 c
|
|
3.60212786798183 -0.96700208774693 1.76891720750385 h
|
|
0.53199331624092D-03 0.46459209304377D-03 0.17507831044081D-03
|
|
0.25175008202512D-03 -.81710893723413D-04 0.97354162864413D-04
|
|
0.46508847440448D-03 -.10094187733535D-02 0.70155243679799D-04
|
|
-.21836216282886D-02 0.99207903448313D-03 0.81648918693298D-03
|
|
-.97223013423487D-03 0.91251994588630D-03 0.21441895216221D-03
|
|
0.40679205627231D-03 -.11906589682919D-02 -.48794852550642D-04
|
|
-.13566298247902D-03 0.15569325237141D-02 -.13682030669635D-02
|
|
-.14513516721931D-03 -.37016727257605D-03 0.36060675272964D-03
|
|
-.45902573657699D-03 0.72477314514083D-04 -.10305805315804D-02
|
|
-.84999171312158D-03 -.10371380362067D-02 0.28794577866811D-03
|
|
-.18915241472336D-02 -.92333491910665D-03 0.91199016486776D-03
|
|
0.11807604501798D-02 0.37404236617262D-02 -.37945647124607D-02
|
|
-.13183100980360D-02 -.20415845400714D-02 -.15730167959548D-02
|
|
0.41762359780984D-02 -.61925259724726D-03 0.25960522838199D-02
|
|
0.35175931136108D-03 0.31269925195627D-03 -.27393824324698D-03
|
|
0.80531380220689D-03 0.70792420967111D-03 -.85056759622598D-03
|
|
-.20659344039897D-02 -.99207770980182D-03 -.22435834938028D-03
|
|
0.11980669474621D-02 0.25927960203368D-02 -.43290299516087D-03
|
|
0.55669136594041D-03 0.47763524803195D-03 0.21563898699967D-03
|
|
-.25028797869333D-03 0.82484811238770D-03 -.23836172626158D-03
|
|
0.23765160829338D-04 -.16810348328793D-04 0.60947290251469D-04
|
|
0.55345981878621D-03 -.70981307036532D-03 0.73169202728881D-03
|
|
-.46654881220937D-03 0.35066516266486D-04 -.47768785405984D-04
|
|
-.70244058354543D-04 0.68994014763303D-03 0.91629369014253D-03
|
|
-.10291116459665D-03 -.17424833369502D-03 -.29827765326508D-03
|
|
0.17899739671683D-03 -.67546083993503D-03 0.41668877144552D-03
|
|
0.32095184274896D-03 0.58274675242320D-03 -.52511525076138D-03
|
|
-.62232290251862D-03 -.10343442940647D-03 -.56073229541680D-03
|
|
0.26212608186915D-03 -.35013077343967D-03 0.55370169884220D-03
|
|
0.15500891459245D-03 -.29021926754762D-03 0.68310243511335D-04
|
|
0.72425764652807D-03 0.29523207105669D-03 0.13375378426711D-04
|
|
-.13859634005649D-02 -.10936728771908D-02 -.16801690570696D-02
|
|
-.78699647678531D-03 -.22523226089700D-03 0.89756853080818D-04
|
|
0.43327727885989D-03 0.37961767805479D-03 -.44131167648659D-03
|
|
-.15536456014245D-02 0.71929767819645D-03 0.72077905024011D-03
|
|
0.32825594474806D-05 -.26255031073528D-03 -.50658978532024D-03
|
|
-.43070750599857D-03 0.81894728547968D-03 -.22772347413644D-03
|
|
0.37064369695010D-03 0.18189217776892D-03 -.11684571173693D-02
|
|
-.17657357415580D-03 -.65052496907558D-03 -.21283840738567D-02
|
|
-.31774879079454D-02 0.18948536380090D-02 0.38612307564724D-02
|
|
0.11312682265836D-03 0.20335543573556D-02 -.19250437657380D-02
|
|
0.39387942930906D-02 -.18448612352012D-02 0.23862674614157D-02
|
|
-.10791095657165D-03 -.27082306370600D-04 0.27979673291380D-03
|
|
0.86902121071971D-05 0.74770931874188D-03 0.15722683667040D-02
|
|
-.57939505961120D-03 0.39285889511562D-03 -.21375322951857D-02
|
|
-.10510123645211D-02 -.66510200293880D-03 0.25394263901724D-02
|
|
0.65396028107197D-04 -.29157189036504D-03 0.72069008632060D-03
|
|
-.75676492173736D-03 -.77805260965676D-04 0.37446468750944D-03
|
|
0.10989544903320D-03 -.16319294249399D-03 -.15677897224863D-03
|
|
-.34644532942566D-03 0.43251816318114D-05 -.36507210615199D-03
|
|
-.16687447147607D-03 -.89723010776239D-03 0.11349162114098D-03
|
|
0.95315078236185D-03 -.37122457567126D-03 -.12792973198049D-03
|
|
0.39032056779084D-04 0.20138123004729D-03 -.14824004642322D-03
|
|
0.66953184502877D-03 -.10796019987159D-03 -.33247159652810D-03
|
|
-.38271857635690D-03 0.27346601815434D-03 0.77330450322910D-03
|
|
-.51432597476811D-03 0.53907906014241D-03 -.41841425185254D-03
|
|
0.65169265457111D-03 -.25541494378771D-03 -.28545480766105D-03
|
|
0.29522799111824D-03 0.53251551902351D-04 0.17243959709921D-03
|
|
0.43206992107019D-03 -.19004359728153D-03 0.53274711706519D-03
|
|
-.63560635262688D-03 0.21164752047970D-02 -.13330659992671D-02
|
|
-.35708051415215D-03 -.30761958309400D-03 -.91121486036084D-03
|
|
0.11830849789919D-03 0.71440493522494D-04 0.60849370275234D-03
|
|
-.12372971765333D-02 -.12464544451548D-02 -.12813635439832D-02
|
|
0.14512330054974D-03 0.70386668504367D-03 0.36005300149508D-03
|
|
-.10749506363952D-02 -.23338797251801D-03 -.16649105395300D-04
|
|
-.35091239148312D-03 0.11626911560071D-02 0.70080652250138D-03
|
|
-.52899424103975D-03 0.19909337642877D-02 0.74501371437388D-04
|
|
-.19833716919794D-02 -.43728351781141D-02 -.21458135635850D-02
|
|
-.19448774243222D-02 0.83564123250016D-03 0.15760980944203D-02
|
|
0.44856206476016D-02 -.13068868269887D-02 0.14093984394266D-02
|
|
-.20006134035006D-03 0.21218429532069D-03 -.53584259743131D-04
|
|
0.11854783369030D-03 -.21925806184583D-02 0.32281463087040D-03
|
|
-.12614488995353D-02 0.17479841323056D-02 0.28485728431452D-03
|
|
0.68563782482574D-03 -.22274994444890D-02 -.20074758187852D-02
|
|
0.38423345501628D-03 -.57479065459654D-03 -.29254850728202D-03
|
|
-.38728275549920D-03 -.32647755799788D-03 -.76579290303924D-03
|
|
0.13827165703592D-03 0.16212998639733D-03 0.36577876268949D-04
|
|
-.51396526873764D-03 0.36274215199879D-03 -.17778902824438D-03
|
|
0.71204005396743D-03 0.32707465202157D-03 -.75909927442568D-03
|
|
0.88433861951850D-03 0.40177060884726D-03 0.76675253743970D-03
|
|
-.22717706296697D-03 0.85025230882807D-04 0.16575710120145D-03
|
|
0.37134590309833D-03 0.41654611074680D-03 0.61549148829029D-03
|
|
-.23519785273765D-03 -.88737489156159D-03 -.35840610674546D-03
|
|
-.10186650047085D-02 0.19003125645310D-03 0.89139832254475D-05
|
|
0.74144894964262D-03 0.76949110078536D-03 -.80235328655972D-03
|
|
-.33769820964039D-03 0.79268886850685D-03 -.44167793452193D-03
|
|
0.21721586369122D-04 -.34246623177885D-03 0.59651662691114D-03
|
|
0.31904042990788D-03 0.22655539542222D-03 0.23980318105971D-04
|
|
-.15774977503713D-03 0.84519789926114D-03 -.56840128560183D-03
|
|
0.57568607683790D-03 -.63418636609727D-03 0.89163186832754D-03
|
|
-.36630918572377D-03 -.25143592376651D-03 0.16593737841373D-03
|
|
-.34823989889201D-03 0.32997397752165D-03 -.19179662108223D-03
|
|
0.22138563588240D-03 -.49303391518676D-03 0.72567469614790D-03
|
|
0.14400725466465D-03 -.61247860264195D-03 0.60348133105562D-03
|
|
-.28403147101374D-03 0.23748193872367D-03 -.17744273554320D-03
|
|
-.25591595531175D-04 0.57863519189527D-03 -.14636733180211D-03
|
|
0.13999605626823D-04 0.76399113460702D-04 0.17928980710711D-03
|
|
0.22505765213609D-03 0.63748674100176D-03 0.21989183436279D-03
|
|
0.23867415045644D-03 -.22869519436921D-03 0.67087181093760D-03
|
|
-.56289365684573D-03 0.44082146794858D-03 0.99363516838637D-03
|
|
-.95220827840600D-03 -.29600396603801D-04 0.34621014410231D-03
|
|
0.39576319496849D-03 -.42751273057146D-03 -.38828433345846D-03
|
|
0.12307072647433D-04 -.10706332298020D-03 0.47063179367677D-03
|
|
-.83410774855178D-03 0.13948894110935D-03 0.43295732806961D-03
|
|
0.11376253770526D-02 -.51465079467003D-03 -.74424979444606D-04
|
|
-.15121370906452D-04 -.50795102660655D-04 -.57020891109594D-03
|
|
-.54310716804309D-03 0.12453280065938D-04 -.36784758454143D-04
|
|
0.75278638987943D-03 -.42691297747413D-03 -.15747732132558D-03
|
|
0.74924629433350D-03 -.28155760673556D-03 -.36411922478262D-03
|
|
-.22569818665350D-03 0.58120720625979D-04 -.57008107429829D-04
|
|
-.39837365740617D-03 -.15759719790839D-03 0.29797246773106D-03
|
|
-.77077549621790D-03 -.14936681069872D-02 -.31162742614163D-03
|
|
-.79562784928516D-03 -.46019922745455D-03 -.86086552583099D-03
|
|
0.74840649994493D-03 0.77091129866914D-03 0.44872356155684D-03
|
|
0.62914024107756D-04 -.38984710900565D-03 -.20465954786967D-03
|
|
-.70826072385312D-03 -.79210650667989D-03 -.82546371783983D-03
|
|
0.11695647697416D-02 0.68264505533418D-03 0.60218448285341D-03
|
|
0.11170076714262D-03 0.60590730632313D-03 0.13047258304928D-03
|
|
-.46688693125338D-03 -.16512462846914D-03 -.42058058151323D-03
|
|
0.93103116665335D-03 0.65307599202739D-03 0.43527495322222D-03
|
|
0.86129174171427D-03 0.80004415992928D-03 0.64794993882595D-03
|
|
-.43247191631487D-03 -.34788136634114D-03 -.24323723699188D-03
|
|
-.30949420946683D-03 -.55306498026648D-03 -.54302326597427D-03
|
|
0.42613763924171D-04 0.55991860603820D-04 -.96476083221850D-04
|
|
-.18134054458392D-04 -.10340286293420D-03 -.44506048481277D-04
|
|
-.80181349150489D-04 0.21319435812086D-03 0.31654249399921D-03
|
|
-.11326425396988D-03 -.42810115502051D-03 0.77995653998411D-03
|
|
0.44607949135432D-03 0.70644035470765D-03 0.18171276815754D-03
|
|
-.14898017225794D-03 -.34478691234985D-03 -.68701465951510D-04
|
|
-.14453479177829D-03 -.52282492228354D-03 0.87063984228165D-03
|
|
0.12547047727731D-03 0.14997978738807D-03 -.30712468064901D-03
|
|
0.56941899879781D-03 0.79929650869827D-03 0.25055119285819D-03
|
|
0.41356415648471D-03 -.52214042544177D-03 -.54244004823685D-03
|
|
0.50630431434383D-03 -.57510515484029D-03 -.58630285528294D-03
|
|
0.32119911905400D-03 -.34846355653483D-03 -.63671836439122D-03
|
|
0.77200113130024D-03 0.32836633767963D-03 0.18255597771896D-03
|
|
0.70396298117202D-03 -.67295601841810D-03 -.43646737948583D-04
|
|
-.32878923427151D-03 -.47306497987790D-03 0.60415720059821D-03
|
|
-.29107742122342D-04 -.49053698353610D-04 -.13111933832773D-02
|
|
-.20387429456227D-03 0.78023191593639D-03 0.32914214135928D-03
|
|
-.89406444625149D-03 -.88040383516012D-03 0.50046371020801D-03
|
|
0.81670224729453D-04 -.93757405624402D-03 0.10327845447461D-02
|
|
0.11437096118986D-02 -.52499889082853D-03 -.51296300302015D-03
|
|
0.12314802716675D-02 0.13978066026589D-02 0.86010273915385D-03
|
|
0.10267611503167D-02 0.12053171654406D-03 0.50895927743227D-03
|
|
0.31484696714744D-03 0.33690357801616D-04 0.80660685802421D-04
|
|
cycle = 27 UFF energy = 0.3489927269 |dE/dxyz| = 0.017230
|
|
-6.19373259259209 -5.54381198480558 -4.28591540798094 c
|
|
-5.29580348029431 -7.19953049471296 -3.35384684542228 h
|
|
-4.17985515864812 -4.32893013312902 -6.04087445697573 c
|
|
-3.68072392588920 -1.71088828844048 -5.96041567470882 n
|
|
-1.83813402068545 -1.22851137262332 -7.83520304877972 c
|
|
-1.29266904940380 -3.41251187295242 -9.03731073429708 c
|
|
-2.87807989373468 -5.49288616972523 -8.15125845644927 n
|
|
-1.55030947164649 -7.87891704670908 -7.52719874070619 c
|
|
-1.44593431583495 -9.01122463172612 -9.29870788958713 h
|
|
-2.71596460049545 -9.09227203760117 -6.26936494328676 h
|
|
0.41389224235290 -3.67724581916869 -11.30203857670099 c
|
|
0.02822927913271 -2.16531606801902 -12.72532370477865 h
|
|
0.10367185923215 -5.53725822290397 -12.22708451485007 h
|
|
2.41850643188655 -3.51448115263855 -10.65975535878329 h
|
|
-1.02277683636689 1.17336466106428 -8.31548188410393 c
|
|
0.79226599785492 1.66535385628651 -10.17089709494618 o
|
|
-7.08945107983254 -3.67619816603520 -2.36083418774470 n
|
|
-6.04025487162924 -2.00354727795144 -2.40770461013219 h
|
|
-8.56607968074163 -6.43778844821058 -5.80588559734377 c
|
|
-9.38144013170251 -4.73047022762189 -6.76354071170548 h
|
|
-10.59595826100899 -7.54976192854442 -4.04119517425006 c
|
|
-9.82021049500322 -9.16193414804143 -2.93147031587025 h
|
|
-12.27169795468932 -8.20901502003616 -5.12101625766788 h
|
|
-11.27884514755207 -6.10232337018755 -2.67951681425104 h
|
|
-7.98463943604472 -8.45886094352222 -7.81352593538435 c
|
|
-7.03401716915771 -10.12584990057992 -6.95870106017905 h
|
|
-6.81192931123897 -7.68092514954191 -9.36746722857573 h
|
|
-9.75654647870036 -9.12680764855569 -8.72837497950518 h
|
|
-1.23749821006216 5.81421359288382 -7.21918084761083 c
|
|
0.80806074619080 5.66455338850047 -7.67833540876849 h
|
|
-1.46231467062778 7.03485025957911 -4.55960306409775 c
|
|
-3.00556190262609 5.94898434072339 -2.67774172814429 n
|
|
-2.84439854182051 7.54572779652462 -0.54148640563121 c
|
|
-1.35128710603040 9.53461191160239 -1.11119138253449 c
|
|
-0.54677818042215 9.48781475181966 -3.75376512621876 n
|
|
2.17810093058106 9.92939052542329 -4.22716329278703 c
|
|
2.43940234535607 12.00592446667928 -4.45022746048004 h
|
|
2.75706304668633 9.18631806067507 -6.10438472624268 h
|
|
-0.85353489777839 11.77301793521158 0.57733806206913 c
|
|
-2.63734650271005 12.46224032144665 1.47308436090501 h
|
|
-0.03358147534723 13.34992583982159 -0.54168531265928 h
|
|
0.49423236832927 11.18845387025720 2.09402950811908 h
|
|
-4.22241756337969 7.06243383440297 1.58707760638482 c
|
|
-4.07675784960709 8.63231416970611 3.70805502010948 o
|
|
-2.45185083753915 3.25959893249978 -7.23894227918434 n
|
|
-2.93636126194320 2.67355459902371 -5.41565357047892 h
|
|
-2.59459085058880 7.45350144340288 -9.27121580122763 c
|
|
-4.62760010512701 7.62675729988046 -8.69439849271145 h
|
|
-2.49630000268818 6.18417972266456 -11.88797439829049 c
|
|
-3.45099931045419 7.35719527765205 -13.34426807642311 h
|
|
-3.48030892690820 4.32833389510944 -11.85674850598397 h
|
|
-0.50533937119004 5.84547706230359 -12.48038367832730 h
|
|
-1.46751125254621 10.11638482199076 -9.57446799002771 c
|
|
0.59013018827532 10.02642156365507 -9.98762457712950 h
|
|
-1.80479182816210 11.28864273448373 -7.86925194042388 h
|
|
-2.40025069758055 11.14241214011471 -11.15551618380468 h
|
|
-7.33227757090076 4.21336721963417 3.83013217508448 c
|
|
-6.13322409346562 4.76566651425332 5.46548558058643 h
|
|
-7.45719302237913 1.28144589511136 3.76788065522759 c
|
|
-7.03504121642564 -0.06468577694576 1.50513308039544 n
|
|
-7.32703065656798 -2.65493929458307 2.09614449875519 c
|
|
-7.97779945079629 -2.87377226590103 4.55324882120068 c
|
|
-8.35298681483040 -0.40426679781876 5.73299923795712 n
|
|
-7.17357298405576 -0.02277593606151 8.24482088699178 c
|
|
-8.57684715117863 -0.64333429515853 9.68591937980469 h
|
|
-6.94080494342912 2.01932057395608 8.67803912513194 h
|
|
-8.69504047605634 -5.29885369858100 5.86353917105863 c
|
|
-9.97873998500342 -6.46461264346535 4.65827820427875 h
|
|
-9.69242017815188 -4.87944133726227 7.66324307877889 h
|
|
-6.93605362880769 -6.40144355798133 6.24930930658600 h
|
|
-7.14923527834423 -4.46988829820171 0.27113905970055 c
|
|
-7.29415160921819 -7.04320013693036 0.86015755956213 o
|
|
-6.24277581037935 5.20563209889640 1.41672323725816 n
|
|
-5.52410146263604 3.74842918398536 0.29273512686424 h
|
|
-10.02300646635288 5.39982498320917 4.13239756824533 c
|
|
-11.17617229410363 4.77651743867437 2.46540583620288 h
|
|
-9.90874002577462 8.30733753730764 4.12471205056069 c
|
|
-11.82045378492375 9.14823378266575 4.34506842412444 h
|
|
-9.13305324749996 9.02074614237326 2.30666216702042 h
|
|
-8.66896427413768 9.01302389522502 5.67283243532501 h
|
|
-11.39085267253242 4.60749521428383 6.57259017203845 c
|
|
-10.23956172802183 5.06303704399014 8.26963150938312 h
|
|
-11.86706461837572 2.56530934253853 6.55483753089760 h
|
|
-13.22994999974953 5.61267516828699 6.75161994944666 h
|
|
-4.67366757316926 -1.35046992451210 8.70978555875971 c
|
|
-2.45979943588128 -0.32775917064570 7.85816981652606 c
|
|
-4.60570675325220 -3.40263603974724 10.29101570082249 c
|
|
-0.23314974102708 -1.29171404366651 8.71319945911057 c
|
|
-2.47774003432466 1.30050994387272 6.59711145644299 h
|
|
-2.36532275095717 -4.38669884966766 11.05831022700996 c
|
|
-6.34347781990237 -4.22223675378135 11.01863669628311 h
|
|
2.04822376206367 -0.34920149124528 8.22090357528104 c
|
|
-0.20356803533133 -3.28864395204458 10.28363098488315 c
|
|
-2.29947056733037 -5.98360088407359 12.34882800850986 h
|
|
3.90651757482076 -1.56058022772150 9.43221937161060 c
|
|
2.37843626650542 1.26573666027149 6.99492796322323 h
|
|
6.65073354974709 -0.91665984245572 9.17016156881941 c
|
|
6.89444718892324 1.15562758933288 9.43595604818957 h
|
|
7.72104590611738 -1.86339695917597 10.71149488731711 h
|
|
1.07306219531226 -7.63564460100702 -6.38961721494276 c
|
|
1.38074096780291 -7.17618271179140 -3.86498792790890 c
|
|
3.13830779317518 -8.22776774946092 -7.83863707007403 c
|
|
3.71715640973142 -7.45592179170039 -2.82402827343438 c
|
|
-0.23716350208644 -6.69921231524307 -2.68314274840776 h
|
|
5.46565703213864 -8.42088690614660 -6.77856351932146 c
|
|
2.93044424379546 -8.63240530487444 -9.84238234018354 h
|
|
4.24969900416369 -7.28833018060726 -0.36899912639723 c
|
|
5.71447615248596 -8.06811233274034 -4.26982145801377 c
|
|
7.10126882832750 -8.93814333521507 -7.90845671100935 h
|
|
6.66427420298515 -7.81477263226952 0.16278487135418 c
|
|
2.86305141220419 -6.81753415047476 1.07178751818674 h
|
|
4.00626922633723 8.93864363648008 -2.25044156853115 c
|
|
4.68023145469133 6.44481937345653 -2.21120474123693 c
|
|
5.25358148916363 10.62278723898410 -0.72315914080279 c
|
|
6.67059573018551 5.71693551598129 -0.75271184895772 c
|
|
3.71103908412248 5.07924033309621 -3.41177657448061 h
|
|
7.18375325235845 9.84531225439083 0.77601965113771 c
|
|
4.77071052776773 12.61991822412555 -0.75101225114679 h
|
|
7.67459705308456 3.40861293634553 -0.70628011054205 c
|
|
7.88980772759864 7.39997642310541 0.71115839505890 c
|
|
8.21364953697858 11.18026810908567 1.95145707169194 h
|
|
9.72912083802047 3.24964379347759 0.75845113614592 c
|
|
6.94227819191013 1.82083175254214 -1.78729729025393 h
|
|
11.22396413776084 0.87612516811014 1.14001400689183 c
|
|
7.77020075392090 -7.72888054938232 2.76812824734581 c
|
|
7.66657033138717 -1.80141517395464 6.65045728913566 c
|
|
7.32563352903982 -4.23796830773468 5.89398214543446 c
|
|
8.94842893155038 -0.17663969616566 5.13028655410071 c
|
|
8.19437130345608 -5.03112028397322 3.61132805064681 c
|
|
6.33004298808225 -5.55386863344297 7.12151907024010 h
|
|
9.83184675840338 -0.94885294280482 2.84032381000480 c
|
|
9.25746930249789 1.76487453852655 5.73655729118278 h
|
|
9.47918215173455 -3.38425845754163 2.10800627788074 c
|
|
10.21332730399752 -4.02125039110760 0.29564412069784 h
|
|
11.65391159790599 0.03433936319604 -0.73922422522047 h
|
|
13.06493135302642 1.36961506216292 2.02651053021374 h
|
|
9.61362693791141 -8.73982790117254 2.75501337524768 h
|
|
6.50412278648084 -8.77630341931595 4.08180516830278 h
|
|
1.98371430492994 -0.29786550537306 -2.41375703273895 cl
|
|
0.70932735191014 2.50694795527352 2.09762996006588 cl
|
|
-0.55916625417553 -2.78886521954603 1.73295347749537 cl
|
|
2.88858883423796 -4.21619994072890 11.32268635654171 s
|
|
8.61049757340055 -8.49934146252981 -2.55841065932275 s
|
|
10.55355728906163 6.13707864876301 2.38862227478663 s
|
|
1.73258459260060 -0.46866529920858 0.92956523437765 c
|
|
3.59416512866561 -0.97052852274290 1.76626439783748 h
|
|
0.41046815224321D-03 0.19752828247743D-03 0.73404763499752D-04
|
|
0.19107602866888D-03 -.95449115423840D-04 0.66927276110120D-04
|
|
0.25425809966940D-03 -.65043998687834D-03 0.25404346633502D-03
|
|
-.18793797565580D-02 0.80555499545884D-03 0.10192259740113D-02
|
|
-.62069936507490D-03 0.70385804074115D-03 0.21083468242356D-03
|
|
0.17891062660487D-03 -.91871339358725D-03 0.29463915572056D-04
|
|
-.21850735602986D-03 0.90474216411912D-03 -.11773145334656D-02
|
|
-.20678094390216D-03 -.24786403586001D-03 0.29046623409402D-03
|
|
-.40000111130385D-03 0.19018277993178D-04 -.77498651228509D-03
|
|
-.67375933551484D-03 -.80488331507985D-03 0.32004899769602D-03
|
|
-.15804322201389D-02 -.11831551595214D-02 0.48242572301844D-03
|
|
0.68971279675946D-03 0.33593807754573D-02 -.34696331246982D-02
|
|
-.10928216118350D-02 -.16876907653894D-02 -.11520640819786D-02
|
|
0.39951381719280D-02 -.30590979109546D-03 0.22268494615090D-02
|
|
0.22921135406937D-03 0.14149927960552D-03 -.10189139957352D-03
|
|
0.90718159578301D-03 0.51006328966532D-03 -.92476583028358D-03
|
|
-.17956876263719D-02 -.84374530758698D-03 -.23110839010299D-03
|
|
0.11268728126863D-02 0.22922083346236D-02 -.42545898531963D-03
|
|
0.58613899378968D-03 0.47889945251484D-03 0.25020718601739D-03
|
|
-.25558371420152D-03 0.81834071133210D-03 -.26842271754729D-03
|
|
-.20844318828183D-03 -.10236948990146D-03 0.69949123108139D-04
|
|
0.46180929884761D-03 -.67942970524561D-03 0.64582163392664D-03
|
|
-.33753144602732D-03 0.28660658085472D-04 -.88093597757072D-05
|
|
-.17433727388678D-03 0.61735110933676D-03 0.78728035366416D-03
|
|
-.89345770724644D-04 -.26259822232047D-03 -.36918993213765D-03
|
|
0.19675084898088D-03 -.64144173657329D-03 0.36679722084099D-03
|
|
0.30577075090588D-03 0.48508595844220D-03 -.53771860221125D-03
|
|
-.43811201736165D-03 -.12236604968784D-03 -.47483951038967D-03
|
|
0.27324660736076D-03 -.14650044531259D-03 0.35640376626518D-03
|
|
0.13782043048995D-03 -.17812821132273D-03 0.37576132442521D-04
|
|
0.49673461193312D-03 -.21114461117542D-04 -.64041415595954D-04
|
|
-.10976898811930D-02 -.11901604241394D-02 -.14695381088686D-02
|
|
-.54479687022397D-03 -.23976459311163D-03 0.11512310071286D-03
|
|
0.31855002751881D-03 0.19501822845717D-03 -.48245169301801D-03
|
|
-.10992467291079D-02 0.75064295638960D-03 0.35464889789034D-03
|
|
-.20377730017505D-04 -.26073145685984D-03 -.44890631485924D-03
|
|
-.34991908422071D-03 0.60417228410754D-03 -.22836417825672D-03
|
|
0.29060675508512D-03 0.60710995735008D-04 -.89956023140772D-03
|
|
0.40143028064690D-04 -.11651892537904D-03 -.19886753436205D-02
|
|
-.31431172644022D-02 0.17957725134315D-02 0.32346879066824D-02
|
|
0.14940915761108D-03 0.15879933454469D-02 -.16414213534104D-02
|
|
0.35008418615536D-02 -.17028357446901D-02 0.25139714535052D-02
|
|
-.10506445865760D-04 -.58822420895663D-04 0.13687612402123D-03
|
|
0.71626297766516D-04 0.80094117378485D-03 0.14291797473797D-02
|
|
-.54454318740728D-03 0.37328898631004D-03 -.17733697600648D-02
|
|
-.88922969042661D-03 -.52413309631536D-03 0.22215480964279D-02
|
|
0.91623717687963D-04 -.31977081715538D-03 0.69753742399807D-03
|
|
-.74367907520002D-03 -.63078672478437D-04 0.34554296093640D-03
|
|
0.11912032323150D-04 -.12312401532034D-03 -.32494061801470D-03
|
|
-.24260693563201D-03 -.24822509024207D-04 -.27379927740299D-03
|
|
-.22204951273706D-03 -.77525347201654D-03 0.35575263455473D-04
|
|
0.84791505548016D-03 -.29026850977729D-03 -.15527711461584D-03
|
|
0.69686079185018D-04 0.30748626052306D-03 -.15942398199790D-03
|
|
0.61328385780742D-03 -.73994887703879D-04 -.27634656226289D-03
|
|
-.31582453715929D-03 0.29979205528968D-03 0.66377035095691D-03
|
|
-.34791331750456D-03 0.45095645323431D-03 -.29966966173787D-03
|
|
0.43271612499194D-03 -.18021207862410D-03 -.81788433132392D-04
|
|
0.20645918013505D-03 0.40221119204456D-04 0.14828359950165D-03
|
|
0.42770054173376D-03 0.39161148316052D-04 0.27488022734017D-03
|
|
-.33118642787742D-03 0.19587872287407D-02 -.12154027416457D-02
|
|
-.16454880575802D-03 -.23204381231284D-03 -.68166713925778D-03
|
|
0.70894655662183D-04 0.13540963224427D-03 0.44762264973109D-03
|
|
-.11617051720156D-02 -.81273379984935D-03 -.82356809545776D-03
|
|
0.99560206656412D-04 0.63129419763812D-03 0.24672518548092D-03
|
|
-.84508600114491D-03 -.11360971029700D-03 -.64450506210276D-06
|
|
-.20131334674077D-03 0.95233401207157D-03 0.51661858577095D-03
|
|
-.66398946376660D-03 0.17231211825549D-02 0.45256408804659D-03
|
|
-.20990552596619D-02 -.37717837052480D-02 -.20806749048311D-02
|
|
-.15446505661771D-02 0.79135800272382D-03 0.13225802940045D-02
|
|
0.41663925319099D-02 -.14952260575771D-02 0.11436834430971D-02
|
|
-.10700744500181D-03 0.23670745636145D-03 0.32225134885882D-04
|
|
0.44203167041687D-04 -.20204511657144D-02 0.41134747967390D-03
|
|
-.10976004438334D-02 0.14185413324518D-02 0.19890570530941D-03
|
|
0.55696903949015D-03 -.19021831453668D-02 -.16212552216105D-02
|
|
0.47017461497509D-03 -.52185106738626D-03 -.29627692360371D-03
|
|
-.36940615025379D-03 -.31534938988026D-03 -.74735876258457D-03
|
|
-.17140594437430D-04 0.29607197905317D-03 0.36271115675391D-04
|
|
-.33991991053389D-03 0.26293768600448D-03 -.13303005772809D-03
|
|
0.55274442341121D-03 0.34449276052420D-03 -.72333210486407D-03
|
|
0.74550563197003D-03 0.36609091627211D-03 0.68968798444172D-03
|
|
-.30016938361198D-03 0.26116437163971D-04 0.26099834804584D-03
|
|
0.35569938820687D-03 0.35037480461649D-03 0.59347397402047D-03
|
|
-.24191349625588D-03 -.79401201747161D-03 -.26512263306288D-03
|
|
-.79235748593787D-03 0.11285623876108D-03 0.68414154467931D-04
|
|
0.43779821760546D-03 0.69867396798388D-03 -.73586655491465D-03
|
|
-.34371602611171D-03 0.64781873124082D-03 -.43310250402923D-03
|
|
-.32860985477380D-04 -.37697248127842D-03 0.49250142017265D-03
|
|
0.30539302040256D-03 0.16954600791643D-03 -.55119946513349D-05
|
|
-.15919609952442D-03 0.74992703542626D-03 -.54862186372858D-03
|
|
0.56659770260326D-03 -.61667397836145D-03 0.75010716303146D-03
|
|
-.26111221261971D-03 -.20303848447699D-03 0.13546602854557D-03
|
|
-.27768917920212D-03 0.28466995873808D-03 -.19705796229852D-03
|
|
0.26056056930281D-03 -.53611238177987D-03 0.65185453837037D-03
|
|
0.14555394080299D-03 -.56728651738570D-03 0.53965071126520D-03
|
|
-.16945657140575D-03 0.10557435546110D-03 -.80170785407401D-04
|
|
0.37735939235710D-05 0.58498368373715D-03 -.25888982670060D-03
|
|
-.48091165551654D-04 0.95694726706320D-04 0.20556136252443D-03
|
|
0.20687693827494D-03 0.67260237039162D-03 0.18692211990079D-03
|
|
0.20817978672861D-03 -.20190652830071D-03 0.60368144631762D-03
|
|
-.63662342798358D-03 0.40307426098006D-03 0.72004612434588D-03
|
|
-.85654535288598D-03 0.53292116592330D-04 0.25333267924545D-03
|
|
0.34749337850971D-03 -.30409398409733D-03 -.43280760195326D-03
|
|
0.34601126780507D-04 -.51880672946251D-04 0.40769648157312D-03
|
|
-.76821049649078D-03 0.16061694008983D-03 0.38602913044260D-03
|
|
0.10568002556482D-02 -.39759223956659D-03 -.67490603148989D-04
|
|
0.77369537699019D-05 -.45434014992025D-04 -.44715868135354D-03
|
|
-.47379136992546D-03 0.47670107503259D-04 0.10177689391793D-04
|
|
0.76701192188046D-03 -.33930466513051D-03 -.14573485352611D-03
|
|
0.69288912342705D-03 -.24605224985593D-03 -.32772423204565D-03
|
|
-.66046084109868D-04 0.46875835104147D-04 -.48098348296982D-04
|
|
-.44276614924304D-03 -.43701016071537D-04 0.35998085371124D-03
|
|
-.77995321435332D-03 -.11865971634102D-02 -.41821100203226D-03
|
|
-.73757368838694D-03 -.40575705780537D-03 -.73845202428679D-03
|
|
0.59836566917840D-03 0.74248984672578D-03 0.46244062111984D-03
|
|
0.28806267220958D-04 -.37693888997110D-03 -.16066765824028D-03
|
|
-.66551907093783D-03 -.72343539617412D-03 -.74041208114429D-03
|
|
0.10009982907266D-02 0.57625923335184D-03 0.61804286292188D-03
|
|
0.95650128420623D-04 0.48164323722350D-03 0.13707877273072D-03
|
|
-.42538037320048D-03 -.18750937863332D-03 -.37424912300708D-03
|
|
0.83146166573903D-03 0.58343436266505D-03 0.50354575865954D-03
|
|
0.75903411887875D-03 0.71619613947279D-03 0.61462322855868D-03
|
|
-.26205064394071D-03 -.28279719161851D-03 -.13068864152672D-03
|
|
-.34647963487001D-03 -.62277572629028D-03 -.53849349473001D-03
|
|
0.39977388501625D-04 0.10526753621180D-03 -.14040724044871D-03
|
|
-.59487524201824D-04 -.12997416765854D-03 -.76780242610355D-04
|
|
-.15389139963787D-03 0.20570295797262D-03 0.33558645365860D-03
|
|
-.19116924984666D-03 -.43531090670306D-03 0.68276575447585D-03
|
|
0.34347169325466D-03 0.70621107657351D-03 0.19097585605538D-03
|
|
-.18058603184520D-03 -.36119541586685D-03 -.13541092199140D-03
|
|
-.19628130176399D-03 -.47267295771247D-03 0.71023893407263D-03
|
|
0.10924602392557D-03 0.21756706980329D-03 -.32884134620218D-03
|
|
0.41441377949012D-03 0.73119984278520D-03 0.22212364099937D-03
|
|
0.36582188135042D-03 -.44277393057433D-03 -.58109618075180D-03
|
|
0.40439481628401D-03 -.45776484451354D-03 -.56630343332522D-03
|
|
0.29643926963271D-03 -.36147684039851D-03 -.66538183101340D-03
|
|
0.70534984582889D-03 0.30339092109535D-03 0.16226732851778D-03
|
|
0.65209105980363D-03 -.61685521938180D-03 -.51606724920651D-04
|
|
-.38284961227604D-03 -.47522609621354D-03 0.62401580947965D-03
|
|
0.26232637464814D-04 -.26529731226833D-04 -.12461043733847D-02
|
|
-.20310375734649D-03 0.78177052408646D-03 0.34898883204283D-03
|
|
-.85591666935379D-03 -.85904937415967D-03 0.43941369654165D-03
|
|
0.90613968602536D-04 -.95568032385560D-03 0.96260268436080D-03
|
|
0.11437312347996D-02 -.46166396488506D-03 -.53634075853559D-03
|
|
0.11029585584282D-02 0.13173836190180D-02 0.89341699037336D-03
|
|
0.94253217721663D-03 0.83247051934468D-04 0.47389879951428D-03
|
|
0.22774468241598D-03 0.38942243738766D-04 0.64290029034376D-04
|
|
cycle = 28 UFF energy = 0.3464785298 |dE/dxyz| = 0.014940
|
|
-6.20150180417421 -5.55783558698030 -4.20812720065653 c
|
|
-5.31716646578472 -7.21155192184467 -3.25869813446191 h
|
|
-4.17503795766971 -4.37101914308600 -5.97024773674438 c
|
|
-3.63676202685733 -1.76058048841570 -5.88871239105245 n
|
|
-1.84993907901636 -1.28840497913779 -7.81776898007168 c
|
|
-1.36337078056653 -3.47151294162475 -9.04233633318264 c
|
|
-2.92858865431826 -5.54602065525202 -8.10788600295581 n
|
|
-1.56761995321967 -7.91234274570919 -7.48324032145335 c
|
|
-1.47768422390075 -9.06494287943151 -9.24171214195009 h
|
|
-2.70129575098887 -9.11924407889020 -6.19015763712866 h
|
|
0.24162313593388 -3.73086812567368 -11.37986149586682 c
|
|
-0.27177072086729 -2.26265970829979 -12.80611249885795 h
|
|
-0.04162954145473 -5.61968015593542 -12.24910137862733 h
|
|
2.26693425893798 -3.48034922316097 -10.84304290152871 h
|
|
-1.03980362150616 1.10847148243611 -8.33050050580648 c
|
|
0.72375696149483 1.58257511667247 -10.23947081961614 o
|
|
-7.08392407199079 -3.66451919918036 -2.30119764310379 n
|
|
-5.98682754650168 -2.02402141157185 -2.33379713666821 h
|
|
-8.57385882576615 -6.45027405326168 -5.73274589934527 c
|
|
-9.34768543229922 -4.75573160047563 -6.74578616351748 h
|
|
-10.64918976055696 -7.48143282594271 -3.97155538744542 c
|
|
-9.92108215261223 -9.08427963154463 -2.81763145760983 h
|
|
-12.32247065665865 -8.13245354553291 -5.05949802941936 h
|
|
-11.32337441401640 -5.99073983609910 -2.65370816755576 h
|
|
-7.99901713262199 -8.53615264741573 -7.67656387708336 c
|
|
-7.05609734841790 -10.17949743822328 -6.76904153168991 h
|
|
-6.82194236093024 -7.81355612045821 -9.25288250296236 h
|
|
-9.77050896919996 -9.22602684932882 -8.57445583328538 h
|
|
-1.20726869746511 5.75452630550071 -7.23707665627498 c
|
|
0.83428303179263 5.59187804590245 -7.71098789873073 h
|
|
-1.40698887897198 6.99258606197999 -4.58233274329015 c
|
|
-2.92318797854978 5.91141694471502 -2.67530412519374 n
|
|
-2.80568930010814 7.55945386202548 -0.57692475953374 c
|
|
-1.35417083177039 9.56497143049675 -1.18672156387865 c
|
|
-0.52566361934426 9.47208528534500 -3.82051006415109 n
|
|
2.20566616762901 9.90659891453983 -4.25809421644634 c
|
|
2.47830824378503 11.97906619455621 -4.49916630441508 h
|
|
2.80807154795214 9.13739817208971 -6.11757992129802 h
|
|
-0.94834235865676 11.86559878381344 0.44072945375019 c
|
|
-2.78219638616962 12.57234780640033 1.20937675322512 h
|
|
-0.07075334930426 13.40310051662591 -0.68590147495106 h
|
|
0.31255100202335 11.34298338961112 2.05041019627166 h
|
|
-4.19463998502499 7.10907039513330 1.55177744343380 c
|
|
-4.08298089545173 8.73272679410698 3.63364146921470 o
|
|
-2.43310968643193 3.20487753159011 -7.22705606108821 n
|
|
-2.86466087583432 2.62240346806886 -5.39062551680178 h
|
|
-2.57135058289220 7.39492336696489 -9.28609587999611 c
|
|
-4.58847479325047 7.61972959362852 -8.67288542060614 h
|
|
-2.55551545289054 6.09642828569662 -11.89027287253749 c
|
|
-3.52192336537140 7.27140836377690 -13.33674264664747 h
|
|
-3.57220661721905 4.25990370292146 -11.81803750185507 h
|
|
-0.58494453300269 5.71906933355893 -12.52474388011345 h
|
|
-1.38907922162998 10.02793130650370 -9.64462313950166 c
|
|
0.66454794147437 9.88632331637339 -10.06291272863915 h
|
|
-1.69375791562294 11.24010137575023 -7.96219090127511 h
|
|
-2.30449104845692 11.04550792638952 -11.24039028768965 h
|
|
-7.27902619819126 4.26265779681127 3.83773966959875 c
|
|
-6.07371538465549 4.82950446093841 5.46378377037424 h
|
|
-7.40856030450048 1.32939101727601 3.80298504305583 c
|
|
-6.96859896911694 -0.03865783228096 1.55643839614572 n
|
|
-7.33906956442382 -2.61694316225894 2.14970619997446 c
|
|
-8.03989635557689 -2.80918436507851 4.59331503037594 c
|
|
-8.35746801273677 -0.32876887371136 5.76681305808445 n
|
|
-7.14660301629028 0.01743459963620 8.26794077278946 c
|
|
-8.54232787981023 -0.58227713473709 9.72430655945663 h
|
|
-6.86811147507969 2.05376905401839 8.70203549547864 h
|
|
-8.87564959107204 -5.20704001622254 5.88160671179158 c
|
|
-10.24633019581329 -6.26668982061736 4.67664487504551 h
|
|
-9.81064395040414 -4.76238033265826 7.70664353876869 h
|
|
-7.18189231770368 -6.42166980862910 6.21334451900047 h
|
|
-7.19216607981399 -4.44361944651129 0.33354087873278 c
|
|
-7.41530200629439 -7.00812620339470 0.93436011665367 o
|
|
-6.19315482079099 5.22631498106038 1.41046833469199 n
|
|
-5.44118510440582 3.75718995428255 0.32676378182468 h
|
|
-9.97109189474437 5.44941083151121 4.14138314668593 c
|
|
-11.14530052376828 4.77335736274529 2.51022561803483 h
|
|
-9.87756468571510 8.35603123147080 4.04812809825330 c
|
|
-11.79220281469414 9.18954155288420 4.26611798347499 h
|
|
-9.12923926152741 9.02269016442863 2.20164549833524 h
|
|
-8.62831965542900 9.11386865501898 5.56295164438876 h
|
|
-11.29597994598934 4.72222113222834 6.62634089678714 c
|
|
-10.10446839142048 5.20037283884476 8.28901209083007 h
|
|
-11.79351993313283 2.68617071313609 6.66266068913252 h
|
|
-13.12090014018597 5.74791572575309 6.82479566359706 h
|
|
-4.66812441304277 -1.36172257898608 8.69511627464638 c
|
|
-2.44197524885320 -0.35391553718740 7.85946789667914 c
|
|
-4.62710800477265 -3.45509805551446 10.22139037598780 c
|
|
-0.22794939729540 -1.37045267493435 8.68339691082816 c
|
|
-2.43965018434466 1.30651258787486 6.64191203592443 h
|
|
-2.39921120425963 -4.49290112267892 10.95425521127353 c
|
|
-6.37441131537155 -4.26434940144575 10.93612067035830 h
|
|
2.06380896820855 -0.44027214812928 8.21837152100689 c
|
|
-0.22316276442070 -3.40695526762579 10.20195427425206 c
|
|
-2.35356137047038 -6.12190025696562 12.20450773873657 h
|
|
3.90576850249019 -1.69834501469210 9.40600939519806 c
|
|
2.41282013718631 1.20508318938028 7.03828088010524 h
|
|
6.65296430443316 -1.05332266704029 9.19337591086040 c
|
|
6.89833542657262 1.01013271855556 9.51955839891500 h
|
|
7.70410337522184 -2.04456713797805 10.71962472385010 h
|
|
1.07056762513130 -7.62503125601536 -6.39206691280309 c
|
|
1.41150839047571 -7.17308586429102 -3.87102439557799 c
|
|
3.12287873478947 -8.15817242681347 -7.88078311255745 c
|
|
3.76952012678337 -7.40969969038116 -2.87118238280771 c
|
|
-0.19629745641155 -6.74116678464381 -2.65915793230724 h
|
|
5.47200523886034 -8.30440903530603 -6.86164177147899 c
|
|
2.88937355040592 -8.55543074189761 -9.88260047035907 h
|
|
4.33536398015323 -7.26102493001843 -0.42288711861430 c
|
|
5.75546013667467 -7.96555343437609 -4.35439334370098 c
|
|
7.09896506924721 -8.77745349829742 -8.02245932218452 h
|
|
6.76569963917740 -7.75262611236669 0.06643317827734 c
|
|
2.96052959383426 -6.83866658941753 1.04448368866022 h
|
|
3.99751720239676 8.93275042336961 -2.24073825237766 c
|
|
4.70388344973994 6.44852091246990 -2.19816078279309 c
|
|
5.17434237274825 10.62202548678258 -0.66545201067141 c
|
|
6.66298033898691 5.73757562335503 -0.69146436868921 c
|
|
3.78873395561616 5.07948428570393 -3.43548258608326 h
|
|
7.07113535964883 9.85957024282240 0.88347788630457 c
|
|
4.66448986350966 12.61185789650284 -0.69394796774850 h
|
|
7.70384212681789 3.44620829437973 -0.64297622104198 c
|
|
7.81551970442208 7.42537218311585 0.81929814937349 c
|
|
8.04774934880580 11.19951021104881 2.09727759072857 h
|
|
9.72624815940065 3.30783437916493 0.86701485839616 c
|
|
7.02686622292411 1.85844349743339 -1.75990748535833 h
|
|
11.26359241394849 0.96173554250922 1.24189207204966 c
|
|
7.89907940175091 -7.71141433714496 2.65970367007733 c
|
|
7.69356502103441 -1.87034927337473 6.66261785603768 c
|
|
7.38395493500171 -4.29296631824228 5.85215837090186 c
|
|
8.96645910809200 -0.19920119527861 5.18645022292463 c
|
|
8.28166459800269 -5.02841912866716 3.56186639448844 c
|
|
6.39120938955243 -5.64392518760684 7.04304516565385 h
|
|
9.87758685707195 -0.91377354048596 2.88917781742581 c
|
|
9.24652773479779 1.73310911930494 5.83390535509120 h
|
|
9.55620374895360 -3.33604985543450 2.10196046433283 c
|
|
10.30717707560927 -3.92669504275229 0.28085427690165 h
|
|
11.74621263332848 0.15601364056087 -0.64031604320155 h
|
|
13.07693245158756 1.48016035218227 2.16962607334842 h
|
|
9.76054525121404 -8.68665380249105 2.60142753272355 h
|
|
6.66843700697610 -8.81486111952229 3.96110891043462 h
|
|
2.03668245219825 -0.22084466414588 -2.41339814330674 cl
|
|
0.67701440311335 2.46159483478258 2.14892004139661 cl
|
|
-0.53418164172941 -2.83723552833704 1.63886973686418 cl
|
|
2.85773275049260 -4.39561798695396 11.21908307632109 s
|
|
8.68573165524226 -8.35720071383164 -2.69175316662560 s
|
|
10.45646383646316 6.18874905401547 2.55199154889117 s
|
|
1.74271843118218 -0.47495947665927 0.92088455584130 c
|
|
3.59826740905182 -0.97919122353255 1.76885205927907 h
|
|
0.29695351000809D-03 0.59001420779205D-05 -.71844244522256D-05
|
|
0.14689499631542D-03 -.10694604623938D-03 0.38960657409300D-04
|
|
0.10946592189377D-03 -.35515166347242D-03 0.36437806403038D-03
|
|
-.15698734266493D-02 0.64158713539161D-03 0.11161488458156D-02
|
|
-.36763144476503D-03 0.52826335908425D-03 0.20459597967720D-03
|
|
-.27024198870642D-04 -.68431198202432D-03 0.19546800905341D-03
|
|
-.25818227618984D-03 0.39415673142502D-03 -.97246217444822D-03
|
|
-.21970771005487D-03 -.15666384978524D-03 0.22625681121390D-03
|
|
-.32157198093611D-03 -.98652210017216D-05 -.53795404530008D-03
|
|
-.50382307327900D-03 -.57797308290149D-03 0.30351838819597D-03
|
|
-.12599885547073D-02 -.13541831481924D-02 0.11654890068715D-03
|
|
0.27002177304001D-03 0.28989894478929D-02 -.30699005774077D-02
|
|
-.86506191634448D-03 -.13191447091931D-02 -.78091544618887D-03
|
|
0.36831342999942D-02 -.36215808176604D-04 0.17992015603344D-02
|
|
0.70817791227194D-04 0.36373803517478D-04 0.70602540151141D-04
|
|
0.94264558110760D-03 0.35792773192508D-03 -.96490779973423D-03
|
|
-.13712236058945D-02 -.55501800703043D-03 -.19667454328335D-03
|
|
0.90222255176679D-03 0.17441238133182D-02 -.35348877548353D-03
|
|
0.61156828089995D-03 0.46130495418478D-03 0.26015117599053D-03
|
|
-.26454325536544D-03 0.80941991821676D-03 -.30502696888455D-03
|
|
-.39943376003807D-03 -.13709696653224D-03 0.94623544240264D-04
|
|
0.38576462874105D-03 -.65334802943116D-03 0.57597417442894D-03
|
|
-.25546570652527D-03 0.26093093829724D-04 0.26828645221499D-04
|
|
-.24598565136257D-03 0.54268611301895D-03 0.65323935996761D-03
|
|
-.76000641009177D-04 -.32140671943729D-03 -.41295538968687D-03
|
|
0.21110827586739D-03 -.59871729778523D-03 0.32350413175713D-03
|
|
0.29099383571560D-03 0.39132287581132D-03 -.53416104200056D-03
|
|
-.27610761807155D-03 -.12301354313010D-03 -.38648130308154D-03
|
|
0.25535701837602D-03 0.25647725775455D-05 0.19711450305772D-03
|
|
0.12810301368753D-03 -.87366587438874D-04 0.16818645766372D-04
|
|
0.31259021253063D-03 -.23396047979889D-03 -.91214360794202D-04
|
|
-.84914061511276D-03 -.12206942151649D-02 -.12500077830808D-02
|
|
-.36241808718761D-03 -.24612268302950D-03 0.11668667467014D-03
|
|
0.23689181295304D-03 -.46002466788417D-04 -.54588730019204D-03
|
|
-.71363294330115D-03 0.73726689174509D-03 0.76393893207087D-04
|
|
-.25525016902737D-04 -.23848755768767D-03 -.37341894584619D-03
|
|
-.26163356963192D-03 0.40906469541169D-03 -.20351853702127D-03
|
|
0.20723189944977D-03 -.15412704000575D-04 -.64707966505338D-03
|
|
0.23125145329084D-03 0.33386310313325D-03 -.17950426314326D-02
|
|
-.29722566462120D-02 0.16473618303915D-02 0.25834080139348D-02
|
|
0.15416763358253D-03 0.11572224551843D-02 -.13271734995389D-02
|
|
0.29854471087518D-02 -.14769031436474D-02 0.25338566368453D-02
|
|
0.25929025056414D-04 -.12998107107224D-03 -.13106700452805D-04
|
|
0.10673000718591D-03 0.82862193211861D-03 0.12803442909520D-02
|
|
-.48038856212832D-03 0.26985214587676D-03 -.12695836768923D-02
|
|
-.65380044111052D-03 -.35923227600259D-03 0.16890540607210D-02
|
|
0.11994877352920D-03 -.32340863538445D-03 0.67434504041266D-03
|
|
-.73949061089007D-03 -.40135799770755D-04 0.32251971068895D-03
|
|
-.83360842486700D-04 -.11369437467775D-03 -.44488705130069D-03
|
|
-.17344876540200D-03 -.48580084955689D-04 -.21482471969780D-03
|
|
-.26010519303700D-03 -.65646625807391D-03 -.20069724914297D-04
|
|
0.76862826775400D-03 -.22840382093716D-03 -.18106378053615D-03
|
|
0.88805174281692D-04 0.37971655747258D-03 -.16680028510944D-03
|
|
0.56398286980878D-03 -.48020206459851D-04 -.22604661268120D-03
|
|
-.25259104740166D-03 0.31807620798627D-03 0.56924252884242D-03
|
|
-.21193442848336D-03 0.36253238249926D-03 -.19332724699358D-03
|
|
0.25326626912598D-03 -.11995279586517D-03 0.59390923549581D-04
|
|
0.13507421702332D-03 0.25041053624493D-04 0.13271328372883D-03
|
|
0.40415350565573D-03 0.17570178339211D-03 0.74652749132829D-04
|
|
-.96261320161513D-04 0.17500198145170D-02 -.10668244551355D-02
|
|
-.30774992050232D-04 -.15672158919538D-03 -.49797765900671D-03
|
|
0.88867465030770D-04 0.27259906895183D-03 0.27233785890059D-03
|
|
-.10193762068109D-02 -.46298540156317D-03 -.44118752212343D-03
|
|
0.68002902940355D-04 0.53317450040716D-03 0.15567406800874D-03
|
|
-.61527747095487D-03 -.29620825972841D-04 0.47269290710889D-05
|
|
-.96738721927776D-04 0.72831191590294D-03 0.34960319193474D-03
|
|
-.73647807255096D-03 0.14307783278966D-02 0.75000766461425D-03
|
|
-.21024331657072D-02 -.31176978692091D-02 -.19187969047357D-02
|
|
-.11585052055503D-02 0.70912657810906D-03 0.10478056260616D-02
|
|
0.36966996579565D-02 -.16120314827969D-02 0.88148944123581D-03
|
|
-.42474589980676D-04 0.28042333816826D-03 0.43670167702521D-04
|
|
-.21882522301466D-04 -.18036854599112D-02 0.44805745088872D-03
|
|
-.84025414468662D-03 0.10172880571225D-02 0.74430570406264D-04
|
|
0.40353173450215D-03 -.14425767319079D-02 -.11646811531105D-02
|
|
0.52351299213587D-03 -.48519839205013D-03 -.27810350660212D-03
|
|
-.36721584293383D-03 -.30788445488421D-03 -.72657760948084D-03
|
|
-.12542219904793D-03 0.40793948176859D-03 0.25209790677682D-05
|
|
-.20830919019173D-03 0.20042784618889D-03 -.10715486812569D-03
|
|
0.40533459856735D-03 0.33774808483700D-03 -.66553006834077D-03
|
|
0.63013701495004D-03 0.33614762076018D-03 0.62177030696376D-03
|
|
-.34653829603925D-03 -.14841220173585D-04 0.32757373978938D-03
|
|
0.33665200846697D-03 0.28757975305682D-03 0.55761837682704D-03
|
|
-.24053105644338D-03 -.70301210227256D-03 -.17919825879771D-03
|
|
-.58210857867548D-03 0.44686720115210D-04 0.10414723941046D-03
|
|
0.18782845263975D-03 0.64953632698673D-03 -.65947825753100D-03
|
|
-.34699857388597D-03 0.54610082802073D-03 -.41664723041331D-03
|
|
-.85404524705313D-04 -.38673952772196D-03 0.39802004608197D-03
|
|
0.27746276278802D-03 0.13595175142352D-03 -.35143127365452D-04
|
|
-.15084770344770D-03 0.66256103511543D-03 -.50649559732754D-03
|
|
0.51959646708280D-03 -.57896684267712D-03 0.61305057257895D-03
|
|
-.17422631227031D-03 -.16254320694639D-03 0.11490629176920D-03
|
|
-.23509069851438D-03 0.25996605796414D-03 -.20547596584488D-03
|
|
0.26340386965739D-03 -.54658269178466D-03 0.56745473687249D-03
|
|
0.13845036125001D-03 -.52866159856779D-03 0.47909003299188D-03
|
|
-.56473651385027D-04 -.97058019972165D-05 -.32104833800395D-05
|
|
0.18945309984145D-04 0.56958105708981D-03 -.32195584115556D-03
|
|
-.10031977568313D-03 0.94701705904110D-04 0.19877237012927D-03
|
|
0.18500232670366D-03 0.67023970385721D-03 0.16347140901779D-03
|
|
0.18594371697111D-03 -.18687914147041D-03 0.54198272325688D-03
|
|
-.68045906974398D-03 0.34299805347395D-03 0.50401374815284D-03
|
|
-.77067938436144D-03 0.10314261133013D-03 0.18280716880494D-03
|
|
0.28711359423211D-03 -.20560229567676D-03 -.45017074989878D-03
|
|
0.35025158457271D-04 -.93919452659930D-05 0.34686493646294D-03
|
|
-.68709211917927D-03 0.16215853508822D-03 0.34265338392403D-03
|
|
0.93640578138063D-03 -.29271876623201D-03 -.69736336471328D-04
|
|
0.26570335197679D-04 -.43776333389200D-04 -.33985961482486D-03
|
|
-.42533251551289D-03 0.71567565352745D-04 0.40243455676625D-04
|
|
0.72989691580484D-03 -.25811159238806D-03 -.14188976114078D-03
|
|
0.62911864582425D-03 -.20842222376241D-03 -.29709390150424D-03
|
|
0.70321195146140D-04 0.39797196003885D-04 -.36566292614111D-04
|
|
-.45442072416517D-03 0.31228646030182D-04 0.38261572523525D-03
|
|
-.74803047116041D-03 -.91660274516029D-03 -.49532958989206D-03
|
|
-.66714792873369D-03 -.36029195003770D-03 -.63862171548118D-03
|
|
0.44941977685872D-03 0.69154172901177D-03 0.44193032847021D-03
|
|
-.45321253128771D-08 -.35914214234938D-03 -.13327429349028D-03
|
|
-.59392587163391D-03 -.64176387222962D-03 -.65381570752229D-03
|
|
0.82287678907585D-03 0.47629605440761D-03 0.59522453677264D-03
|
|
0.83576498273019D-04 0.37780869871012D-03 0.13253326597255D-03
|
|
-.39368514898165D-03 -.19075108004084D-03 -.34236524275213D-03
|
|
0.71102812955098D-03 0.51039336170801D-03 0.52536304795246D-03
|
|
0.65044748119637D-03 0.63274973799943D-03 0.57347742993165D-03
|
|
-.11497645429443D-03 -.22074830996579D-03 -.25693520468816D-04
|
|
-.35087307838920D-03 -.63245305211854D-03 -.51508320462460D-03
|
|
0.21923851570346D-04 0.13745761315753D-03 -.15577361837502D-03
|
|
-.86940885693798D-04 -.12867035091722D-03 -.10443057408304D-03
|
|
-.19757249368575D-03 0.18497359250435D-03 0.32598331689503D-03
|
|
-.23056303131423D-03 -.41710599276393D-03 0.57776104930745D-03
|
|
0.25547980968754D-03 0.66421240876516D-03 0.18873431816506D-03
|
|
-.18925110812130D-03 -.34778679229343D-03 -.17382980291704D-03
|
|
-.21785342667281D-03 -.41377230090636D-03 0.56286153140680D-03
|
|
0.89622021134839D-04 0.25183367157479D-03 -.31988972537574D-03
|
|
0.28843394031154D-03 0.64222177346502D-03 0.19267132886931D-03
|
|
0.31520235055113D-03 -.36251065018393D-03 -.57261439095760D-03
|
|
0.31554723553045D-03 -.35380112470653D-03 -.52113461423991D-03
|
|
0.27208191031432D-03 -.34877945823313D-03 -.65692946306460D-03
|
|
0.63441216903555D-03 0.27674947534190D-03 0.15134115956045D-03
|
|
0.59950668992050D-03 -.54989454200365D-03 -.58631467496119D-04
|
|
-.39907944275404D-03 -.46379588756094D-03 0.60628381689234D-03
|
|
0.57572494552941D-04 -.27570704596847D-05 -.10708416085928D-02
|
|
-.18478180888927D-03 0.69156063448650D-03 0.32759607305629D-03
|
|
-.73756675244044D-03 -.76106800769851D-03 0.34350302927004D-03
|
|
0.11135142791480D-03 -.94228683997042D-03 0.87258799004047D-03
|
|
0.11007326523989D-02 -.38738599178652D-03 -.52007745500945D-03
|
|
0.96389409378510D-03 0.11867910976778D-02 0.88912069638785D-03
|
|
0.79099513706679D-03 0.54243111766421D-04 0.40435598800064D-03
|
|
0.15445321809016D-03 0.37956821165621D-04 0.48005308289830D-04
|
|
cycle = 29 UFF energy = 0.3444284479 |dE/dxyz| = 0.012763
|
|
-6.20666812241643 -5.56914919210314 -4.13315783130254 c
|
|
-5.34022012587591 -7.22183645924326 -3.16464250685115 h
|
|
-4.16111083005885 -4.41358645064155 -5.89578912864740 c
|
|
-3.58189548403837 -1.81166917182674 -5.81355870629131 n
|
|
-1.85279505979334 -1.34926217193625 -7.79551247856483 c
|
|
-1.42531668433301 -3.53163286012529 -9.03993896410352 c
|
|
-2.97070924181470 -5.59902023469067 -8.05901628504854 n
|
|
-1.57940571354832 -7.94791243045250 -7.43772412016068 c
|
|
-1.50082211522456 -9.11624954591639 -9.18567374694141 h
|
|
-2.68406392860453 -9.15023304526377 -6.11527428207812 h
|
|
0.07012783074585 -3.78603708948086 -11.44855977281082 c
|
|
-0.57177072086729 -2.36480493591649 -12.86738536699913 h
|
|
-0.18444708304021 -5.70007547564330 -12.26565388619242 h
|
|
2.10850687951767 -3.45150585925809 -11.02440358685552 h
|
|
-1.05135909049405 1.04297500543692 -8.34252161486872 c
|
|
0.65745019967869 1.49903406638106 -10.30463884315915 o
|
|
-7.07956312228817 -3.65051206625298 -2.24664808208477 n
|
|
-5.94340253774773 -2.03834967981242 -2.26824675958385 h
|
|
-8.57565264893182 -6.45766784858388 -5.66905277614041 c
|
|
-9.30014437619110 -4.77861457130086 -6.74255528504495 h
|
|
-10.70319249353674 -7.39888147370139 -3.91934490517235 c
|
|
-10.03206633670250 -8.99217644634764 -2.71904325957150 h
|
|
-12.37279381920494 -8.03667585321794 -5.02027998232176 h
|
|
-11.36558339002209 -5.86316503364728 -2.64878154675724 h
|
|
-8.00777406700053 -8.61150099607049 -7.54106665122663 c
|
|
-7.08016989305793 -10.23041225911984 -6.57548192586015 h
|
|
-6.81928505268924 -7.95149504861795 -9.13537435359166 h
|
|
-9.77834014449899 -9.31938626013035 -8.42546723282378 h
|
|
-1.17162564859990 5.69291682961767 -7.25500280144710 c
|
|
0.86528213386717 5.51572343460530 -7.74500295272756 h
|
|
-1.34128242978495 6.94563142539980 -4.60420961239071 c
|
|
-2.82968135849249 5.87007165183764 -2.67173667800469 n
|
|
-2.76024636027817 7.56955788067310 -0.61386317426204 c
|
|
-1.35033147560638 9.59006443203442 -1.26441032866431 c
|
|
-0.49636321681317 9.45082322566281 -3.88755331293258 n
|
|
2.24052229475579 9.88273661227290 -4.28843536012975 c
|
|
2.52227302657801 11.95188739793764 -4.54276871579372 h
|
|
2.86681392140940 9.09212001655838 -6.13135064960512 h
|
|
-1.04372506520564 11.95246200345331 0.29383328430884 c
|
|
-2.92336337336364 12.66737694657493 0.92795441803762 h
|
|
-0.11099833472074 13.45236495367199 -0.83597228044870 h
|
|
0.12411192073596 11.50180774456546 1.99145442391841 h
|
|
-4.16523411019662 7.15391368591662 1.51145140354519 c
|
|
-4.09269185017488 8.83221150031237 3.55083752222721 o
|
|
-2.41169260041811 3.15002780899989 -7.21843360542883 n
|
|
-2.80311975061131 2.57303863840783 -5.37281736943645 h
|
|
-2.54177582887826 7.33833484715865 -9.29848044621743 c
|
|
-4.53924128331391 7.62068817628298 -8.64628886502426 h
|
|
-2.61730283854471 6.01205383632351 -11.88761347202176 c
|
|
-3.59745031365368 7.19071205034370 -13.32143910774111 h
|
|
-3.66736578744833 4.19712825224468 -11.77096957414789 h
|
|
-0.67107692779050 5.59298104951631 -12.56839441491172 h
|
|
-1.29962322418252 9.93593363835048 -9.71599341813128 c
|
|
0.74738563718058 9.73731903766039 -10.14361951950017 h
|
|
-1.56344383114820 11.18823085639513 -8.05701853884606 h
|
|
-2.19959151156149 10.94590521994055 -11.32468300501180 h
|
|
-7.22665334968861 4.31333593349820 3.83725203434344 c
|
|
-6.01771588531159 4.89777191124268 5.45470830727807 h
|
|
-7.35479380647558 1.37906817917002 3.83321679367397 c
|
|
-6.89515814815130 -0.01240043570942 1.60469759311016 n
|
|
-7.34705656242468 -2.57622310817228 2.19874431958525 c
|
|
-8.09867843871950 -2.73949801747440 4.62778988753692 c
|
|
-8.35949714673621 -0.24945437790364 5.79380850568990 n
|
|
-7.12496525261193 0.06084532213407 8.28733044652027 c
|
|
-8.51536135909251 -0.52237094064418 9.75471447330854 h
|
|
-6.80574742302242 2.09078672056481 8.72439384385120 h
|
|
-9.05997166549060 -5.10259695397630 5.89093879443216 c
|
|
-10.51044082532255 -6.04625927620332 4.68600726492455 h
|
|
-9.93451324095990 -4.63702405499012 7.73875593823045 h
|
|
-7.44379755946792 -6.42846675123058 6.17190063254486 h
|
|
-7.23418043062441 -4.41324410483867 0.39053318032397 c
|
|
-7.53872550917917 -6.96636125143888 1.00158366384253 o
|
|
-6.14443060545316 5.24908982601949 1.39695557929190 n
|
|
-5.36592667807669 3.76989914200869 0.34871237219806 h
|
|
-9.92243582976707 5.49595696855271 4.13929922784206 c
|
|
-11.11610201628755 4.76091150671980 2.54845963698460 h
|
|
-9.85667148888296 8.39877822739475 3.95168899058422 c
|
|
-11.77665658918766 9.22113812349441 4.16131368404407 h
|
|
-9.13334603416128 9.01345357508017 2.07793762240493 h
|
|
-8.60316400877622 9.21546450529445 5.43142137409219 h
|
|
-11.20199420590269 4.84081182615946 6.66873578969610 c
|
|
-9.97223135375025 5.34884417137627 8.29425657319928 h
|
|
-11.71530766626908 2.81144652757793 6.76680966758832 h
|
|
-13.01427002241287 5.88461800453198 6.88155038086870 h
|
|
-4.66812445807153 -1.36577260454532 8.68137415150436 c
|
|
-2.42853836773693 -0.37135926378348 7.86723970405518 c
|
|
-4.65727165762562 -3.50092192359817 10.14823958097491 c
|
|
-0.22926771325854 -1.44201026469085 8.65902652382511 c
|
|
-2.40325111982855 1.32158796499443 6.69661604334321 h
|
|
-2.44401883202146 -4.59274953469046 10.84670306144189 c
|
|
-6.41515748723232 -4.30134888223995 10.84535214756647 h
|
|
2.07400617552726 -0.52692908379226 8.22325717152310 c
|
|
-0.25254149451879 -3.51917059520496 10.12079451460299 c
|
|
-2.42119795581491 -6.25525153117003 12.05233843222255 h
|
|
3.89751640495457 -1.83590562057830 9.38333483141940 c
|
|
2.44432194271674 1.14860801598418 7.09270199167652 h
|
|
6.64850895353672 -1.19586042846294 9.22213501547613 c
|
|
6.89848385375391 0.85593690252567 9.61165801657238 h
|
|
7.67791386273786 -2.23506194101479 10.73103749643646 h
|
|
1.07066662205398 -7.62093939718974 -6.38814244366988 c
|
|
1.44229893188942 -7.18007750828739 -3.87014524750564 c
|
|
3.10951804154406 -8.09206940738571 -7.91468617061192 c
|
|
3.81975047720978 -7.37127557506488 -2.90991190416109 c
|
|
-0.15503640729687 -6.79563546981588 -2.62965398997549 h
|
|
5.47772951321759 -8.19059749822389 -6.93463047748335 c
|
|
2.85240355990734 -8.47862278992978 -9.91514741277035 h
|
|
4.41806957668067 -7.24031545160095 -0.46881773362580 c
|
|
5.79391010902882 -7.86722569100772 -4.42900135524428 c
|
|
7.09587404424005 -8.61594348857182 -8.12529281904948 h
|
|
6.86364011417272 -7.69164612169195 -0.02093120216631 c
|
|
3.05545566910844 -6.86844531046142 1.02365100163834 h
|
|
3.99635171236622 8.92425624459323 -2.23271446154143 c
|
|
4.73668385792583 6.45049836735621 -2.18744119016921 c
|
|
5.09825397752052 10.61652361565256 -0.60860266176331 c
|
|
6.66004472625318 5.75509621310054 -0.62979158058667 c
|
|
3.87915232634274 5.07952070117334 -3.46216945604206 h
|
|
6.95787007934990 9.86783329266554 0.99152433975396 c
|
|
4.56009953840802 12.59833866516379 -0.63704036782301 h
|
|
7.73678685075331 3.48100067826083 -0.57556974045345 c
|
|
7.74102972520851 7.44554442990318 0.92924555323407 c
|
|
7.87694484750341 11.21101321130381 2.24528616057731 h
|
|
9.72110303060954 3.36126225543479 0.98502350503389 c
|
|
7.11848572095602 1.89499458843824 -1.72858912007298 h
|
|
11.29974867596902 1.04371554547114 1.35903700077508 c
|
|
8.02536414379869 -7.69252134392160 2.55887409079594 c
|
|
7.71452672317616 -1.94326242759223 6.68207092773047 c
|
|
7.43694327411995 -4.34999514525135 5.81679207646859 c
|
|
8.97877455904729 -0.22615207269436 5.25254511115862 c
|
|
8.36475111509305 -5.02625553088128 3.52064938354461 c
|
|
6.44702695946211 -5.73571563737088 6.96915001239206 h
|
|
9.91873356430713 -0.88160065160681 2.94986226762641 c
|
|
9.22969486864768 1.69535492973283 5.94192622238502 h
|
|
9.62928605771316 -3.28880417280132 2.10684327011714 c
|
|
10.39829222585652 -3.83204840398197 0.27857565320404 h
|
|
11.83939235172348 0.27492967380082 -0.52299949909380 h
|
|
13.08172109450779 1.58652456983798 2.33211021017108 h
|
|
9.90465476303313 -8.62852847356737 2.45594080888978 h
|
|
6.83278364486381 -8.85242827348279 3.84624521487220 h
|
|
2.09653335598021 -0.15342626155001 -2.40200563204497 cl
|
|
0.65634794530996 2.41394594113143 2.20294345404317 cl
|
|
-0.49923552924669 -2.88400521353582 1.55881805067831 cl
|
|
2.81495702513402 -4.57336767653308 11.11361102606291 s
|
|
8.75657022733345 -8.21430470014007 -2.81393710226870 s
|
|
10.35253699888253 6.23332317892695 2.72335323890983 s
|
|
1.76234156772019 -0.48463627774451 0.92132632865462 c
|
|
3.61189875678110 -0.99114809277779 1.78035713437589 h
|
|
0.20007579700688D-03 -.13165134720372D-03 -.61904815706758D-04
|
|
0.11847018546965D-03 -.11939953831082D-03 0.18238709337119D-04
|
|
0.33819416397700D-04 -.12309293047570D-03 0.39247786344072D-03
|
|
-.12322063784494D-02 0.49865666581039D-03 0.10946133281100D-02
|
|
-.18947695176031D-03 0.37669513001905D-03 0.19401835186319D-03
|
|
-.18497744723524D-03 -.48573559851276D-03 0.39276948343354D-03
|
|
-.26379271168530D-03 0.22598359306746D-04 -.75792187624455D-03
|
|
-.19590866548967D-03 -.94117083333887D-04 0.17274896595807D-03
|
|
-.23310064197488D-03 -.22137690334680D-04 -.32584823058868D-03
|
|
-.34241559403972D-03 -.36523726739082D-03 0.25028192964931D-03
|
|
-.95092965426571D-03 -.14312374337033D-02 -.14821191777850D-03
|
|
-.85939796219689D-04 0.23892154289939D-02 -.26093405255577D-02
|
|
-.64355561458076D-03 -.96400116004336D-03 -.46458112072532D-03
|
|
0.32570103138980D-02 0.18696960829784D-03 0.13355940913059D-02
|
|
-.70416583659872D-04 -.25804854197415D-04 0.21334919014489D-03
|
|
0.89386756647452D-03 0.23642292375931D-03 -.94656904630167D-03
|
|
-.93367416135641D-03 -.24340613941232D-03 -.15903981062053D-03
|
|
0.63388306935196D-03 0.11579228642833D-02 -.25818564574864D-03
|
|
0.64033698445881D-03 0.43400789736752D-03 0.25434367467833D-03
|
|
-.27912134358312D-03 0.81467685869276D-03 -.35870395044922D-03
|
|
-.56533929606286D-03 -.12912835385666D-03 0.12908730721053D-03
|
|
0.32831786078448D-03 -.64853508811483D-03 0.53931266698718D-03
|
|
-.21432272007342D-03 0.27847470579921D-04 0.53087499446322D-04
|
|
-.29848507059492D-03 0.48247869231697D-03 0.53260852690211D-03
|
|
-.72403065159220D-04 -.36431482839999D-03 -.44350013443553D-03
|
|
0.23194492232609D-03 -.56944673013666D-03 0.29648037599650D-03
|
|
0.28827791922264D-03 0.30605067285984D-03 -.53752477592122D-03
|
|
-.13699001381901D-03 -.11162033023596D-03 -.30227575294133D-03
|
|
0.22078110537210D-03 0.96958281103295D-04 0.69594782068784D-04
|
|
0.12067037144178D-03 -.19177594389827D-04 0.37909554724396D-05
|
|
0.16861772975595D-03 -.36563136786648D-03 -.84822830003334D-04
|
|
-.61884743279715D-03 -.11863987335623D-02 -.10458363332851D-02
|
|
-.22220787005290D-03 -.23221489344561D-03 0.10584046353161D-03
|
|
0.18529263640255D-03 -.30170326085953D-03 -.58737517143035D-03
|
|
-.42270063666459D-03 0.67656860029054D-03 -.12756967125456D-03
|
|
-.13633078405310D-04 -.20274866754878D-03 -.29984329073511D-03
|
|
-.17714241784052D-03 0.24226309233776D-03 -.16711016575141D-03
|
|
0.13081696615609D-03 -.60269456723055D-04 -.42951753263169D-03
|
|
0.39507764875459D-03 0.67577297760776D-03 -.15808059050616D-02
|
|
-.27366328364967D-02 0.14713066090143D-02 0.19407549163714D-02
|
|
0.14279735400186D-03 0.76591340718875D-03 -.10147035796705D-02
|
|
0.24389051708650D-02 -.11965414080067D-02 0.24876796244137D-02
|
|
0.35589159998025D-04 -.21127383103045D-03 -.14288922463965D-03
|
|
0.11325953355288D-03 0.83621004430196D-03 0.11296921605996D-02
|
|
-.39295889413956D-03 0.14301695364001D-03 -.75365146802581D-03
|
|
-.40742494429074D-03 -.20634981745633D-03 0.10881940819673D-02
|
|
0.14643650471425D-03 -.31871083394075D-03 0.64898301144757D-03
|
|
-.74152091780549D-03 -.86940684571011D-05 0.30854711686592D-03
|
|
-.16905720177500D-03 -.12285995827058D-03 -.51924134195817D-03
|
|
-.12964086576983D-03 -.65527500476271D-04 -.17409076486457D-03
|
|
-.28608500107607D-03 -.55353302315015D-03 -.54571494994831D-04
|
|
0.70876674989990D-03 -.18704174721829D-03 -.20690808049854D-03
|
|
0.95198444824044D-04 0.43198077306678D-03 -.17769229501538D-03
|
|
0.53647950437345D-03 -.31998550287101D-04 -.18734053681562D-03
|
|
-.19679843729176D-03 0.34050287923224D-03 0.49355091290488D-03
|
|
-.10455083790772D-03 0.28461465034325D-03 -.10525713169822D-03
|
|
0.11465486852534D-03 -.68512856851050D-04 0.15559604947804D-03
|
|
0.79295911300908D-04 0.10042641645729D-04 0.12180655852024D-03
|
|
0.37499824736401D-03 0.24398446699563D-03 -.82366120884547D-04
|
|
0.88368855108332D-04 0.15187189450228D-02 -.92620184082572D-03
|
|
0.59189584679377D-04 -.96309534333729D-04 -.35838847538134D-03
|
|
0.15709901319241D-03 0.43438843931619D-03 0.12139730817017D-03
|
|
-.84993097647338D-03 -.20052876536980D-03 -.11550297657120D-03
|
|
0.48252482345894D-04 0.41591744834407D-03 0.81551630246831D-04
|
|
-.39924716741762D-03 0.23719767380139D-04 0.21914572724140D-05
|
|
-.28284489206408D-04 0.51122139523846D-03 0.20212285984931D-03
|
|
-.76340081385906D-03 0.11389320883337D-02 0.99543892235532D-03
|
|
-.20358893774655D-02 -.24485130527677D-02 -.16993730942178D-02
|
|
-.79787024340473D-03 0.60037683330847D-03 0.76716427172839D-03
|
|
0.31372988074697D-02 -.16795579045067D-02 0.63525065710922D-03
|
|
0.70196446864915D-05 0.32153504947421D-03 0.33855589508269D-04
|
|
-.85290068433744D-04 -.15686051135302D-02 0.45941788623384D-03
|
|
-.56855630360349D-03 0.63951685834820D-03 -.37464359152732D-04
|
|
0.26194701333574D-03 -.96978570191536D-03 -.73676970995427D-03
|
|
0.55271828528879D-03 -.46878745401716D-03 -.24838498460970D-03
|
|
-.37382606946380D-03 -.30912358279883D-03 -.70652280880693D-03
|
|
-.20233719913370D-03 0.50571003226781D-03 -.53218537491901D-04
|
|
-.11732025393754D-03 0.16924202538141D-03 -.95049622166067D-04
|
|
0.27489404146747D-03 0.31532500047338D-03 -.60417445067104D-03
|
|
0.54064466177088D-03 0.31907733198916D-03 0.56882443728916D-03
|
|
-.37126281194939D-03 -.24577828501313D-04 0.37645859604156D-03
|
|
0.31592901417310D-03 0.23201318533593D-03 0.51611646526890D-03
|
|
-.23756513022714D-03 -.63496213488909D-03 -.98694910953567D-04
|
|
-.39077059661168D-03 -.11610799294683D-04 0.12218023696342D-03
|
|
-.77939978503438D-05 0.61618813445027D-03 -.57582870231857D-03
|
|
-.33378927139421D-03 0.48304371426604D-03 -.39553755718483D-03
|
|
-.13305547737897D-03 -.38914203096101D-03 0.31983063126303D-03
|
|
0.23524008339520D-03 0.12492295680443D-03 -.66991041000380D-04
|
|
-.13136715565780D-03 0.58755321008800D-03 -.45144838160683D-03
|
|
0.43464701178506D-03 -.53166309010397D-03 0.48585460863820D-03
|
|
-.10810413875281D-03 -.13597157793103D-03 0.10504662307257D-03
|
|
-.20741309209398D-03 0.25443233440233D-03 -.21631558038454D-03
|
|
0.23738414392301D-03 -.53396876220321D-03 0.47745453283306D-03
|
|
0.12129761806766D-03 -.50186206029463D-03 0.42535835243218D-03
|
|
0.42298739015586D-04 -.10453725591748D-03 0.49220931939846D-04
|
|
0.28697860321054D-04 0.54602459408619D-03 -.35099819965391D-03
|
|
-.13254292091114D-03 0.84913127033127D-04 0.16854726147347D-03
|
|
0.16509155942007D-03 0.64302929203939D-03 0.14858219844225D-03
|
|
0.17090474845803D-03 -.18109505599810D-03 0.48853216870491D-03
|
|
-.68308348605070D-03 0.26826562159708D-03 0.34569801171534D-03
|
|
-.67825530249557D-03 0.12337369951303D-03 0.13114825291076D-03
|
|
0.22830342442674D-03 -.12739620192149D-03 -.43404278259686D-03
|
|
0.17846783241557D-04 0.20635850389974D-04 0.28543748326689D-03
|
|
-.58915248190789D-03 0.14645120726713D-03 0.29788436613315D-03
|
|
0.77976148927564D-03 -.19887333446469D-03 -.74349318800115D-04
|
|
0.44596433541170D-04 -.42654779233758D-04 -.24182387473101D-03
|
|
-.38477357832695D-03 0.82883837826727D-04 0.53270649295252D-04
|
|
0.64766947179489D-03 -.18399618448648D-03 -.14686393313232D-03
|
|
0.55458800844123D-03 -.16819632930724D-03 -.26855481012577D-03
|
|
0.17183773672204D-03 0.33977538812890D-04 -.26529154743463D-04
|
|
-.43595776555054D-03 0.73795739479061D-04 0.37249106569516D-03
|
|
-.68963276587855D-03 -.69470286712823D-03 -.55630218328194D-03
|
|
-.59989342468952D-03 -.32129372150697D-03 -.56910545229209D-03
|
|
0.30798167356329D-03 0.63050217592275D-03 0.40239298863445D-03
|
|
-.21578067551597D-04 -.34368597850320D-03 -.11872195867794D-03
|
|
-.51036714041275D-03 -.55699870900109D-03 -.57694393185188D-03
|
|
0.65767748952540D-03 0.38125978697408D-03 0.55827815492419D-03
|
|
0.77296259111152D-04 0.29150104702491D-03 0.12352089096015D-03
|
|
-.38022558280371D-03 -.17707765089938D-03 -.33013974994845D-03
|
|
0.58727574221873D-03 0.44318973662005D-03 0.52348691857460D-03
|
|
0.54732502231021D-03 0.55723814009068D-03 0.53714264866947D-03
|
|
0.19902692848841D-04 -.17073190001314D-03 0.79643461840911D-04
|
|
-.33645047035178D-03 -.60496174802478D-03 -.48592188404952D-03
|
|
-.13382105105895D-04 0.16190345747381D-03 -.14955901446427D-03
|
|
-.10172433259546D-03 -.11744399502204D-03 -.13199740798826D-03
|
|
-.22051629399076D-03 0.15748039149740D-03 0.29820191342755D-03
|
|
-.24376706680345D-03 -.38271314058511D-03 0.47376480832928D-03
|
|
0.17977903865146D-03 0.59733591896506D-03 0.18090386802098D-03
|
|
-.17862292491290D-03 -.31731009538074D-03 -.19115351642152D-03
|
|
-.21939116828837D-03 -.35286403795182D-03 0.43196667684021D-03
|
|
0.67703528229302D-04 0.26386102281691D-03 -.29197418869109D-03
|
|
0.18705232589238D-03 0.54452077380695D-03 0.16474066033535D-03
|
|
0.26484075259237D-03 -.28472847686260D-03 -.53325094455842D-03
|
|
0.23992551525111D-03 -.26271174947890D-03 -.46174635177979D-03
|
|
0.25224268118933D-03 -.32028902687612D-03 -.63227240928247D-03
|
|
0.57056408144509D-03 0.25264479045648D-03 0.15326148491757D-03
|
|
0.53411434378855D-03 -.46819394612449D-03 -.65383561557941D-04
|
|
-.38359384771080D-03 -.43986647769642D-03 0.55422327434616D-03
|
|
0.69760066304201D-04 0.15946917816324D-04 -.83641101670425D-03
|
|
-.15306960708176D-03 0.54779261768493D-03 0.27789198375525D-03
|
|
-.57756246361536D-03 -.61621636252754D-03 0.23659982841614D-03
|
|
0.12660076857437D-03 -.91578113485045D-03 0.77435442119370D-03
|
|
0.10051550429301D-02 -.30430540744528D-03 -.48005313363345D-03
|
|
0.83664201466983D-03 0.10315055760149D-02 0.87567974961760D-03
|
|
0.60426419947662D-03 0.33892251795984D-04 0.31639135901860D-03
|
|
0.95602817060505D-04 0.33211091542851D-04 0.33351208722350D-04
|
|
cycle = 30 UFF energy = 0.3428428613 |dE/dxyz| = 0.010567
|
|
-6.19896039530988 -5.57806611752248 -4.07239326794775 c
|
|
-5.35202651212329 -7.23082001266197 -3.08605063075240 h
|
|
-4.13031809184510 -4.45078804953556 -5.82743612589669 c
|
|
-3.51247446671998 -1.85767903179631 -5.73988697754828 n
|
|
-1.84512827666923 -1.39743660723061 -7.77335426027849 c
|
|
-1.47448692060929 -3.57570813983211 -9.04038879403493 c
|
|
-2.99621829534499 -5.63945744843348 -8.01794565038560 n
|
|
-1.57269443972414 -7.97190123893677 -7.40919169849567 c
|
|
-1.50077893329706 -9.14752976540310 -9.15193494860303 h
|
|
-2.64881070152235 -9.17684814525414 -6.06534971743432 h
|
|
-0.09752250852973 -3.81795604527389 -11.51862228379855 c
|
|
-0.87177072086729 -2.44555923749331 -12.91582229536273 h
|
|
-0.31831404023039 -5.75274652481528 -12.29120677076789 h
|
|
1.94493009177115 -3.40015485907215 -11.21421496072167 h
|
|
-1.05961075824182 0.99294670679555 -8.35063126912234 c
|
|
0.58978371986134 1.43810742943167 -10.36466158674382 o
|
|
-7.06819503339975 -3.63901923402813 -2.20491671692093 n
|
|
-5.90128235679758 -2.05058787054873 -2.21398311658853 h
|
|
-8.55975952332537 -6.46143770890156 -5.62770001246455 c
|
|
-9.22711939676404 -4.80154753619683 -6.76583059464946 h
|
|
-10.74605843606681 -7.30550052348093 -3.90078418992042 c
|
|
-10.14170760599820 -8.88851594691011 -2.65290705379227 h
|
|
-12.40887908508229 -7.92576911429234 -5.02163012705655 h
|
|
-11.39493388481041 -5.72445052820121 -2.68075709714353 h
|
|
-7.99767401309438 -8.68456482830678 -7.42005536167667 c
|
|
-7.09319434004807 -10.27757739509509 -6.39130279819481 h
|
|
-6.79004051738351 -8.09323945931044 -9.02598241567492 h
|
|
-9.76595346094160 -9.40709195634306 -8.29614931763255 h
|
|
-1.13827706907902 5.64246791724576 -7.26047008720949 c
|
|
0.89346495059496 5.45261670281378 -7.76829135575024 h
|
|
-1.27451096043049 6.90204805296189 -4.61058791301252 c
|
|
-2.73256251602770 5.82710134550411 -2.65435576309696 n
|
|
-2.71969141557717 7.57465574682167 -0.63715952793023 c
|
|
-1.35559145612513 9.61249737836830 -1.32569529832473 c
|
|
-0.47323365286169 9.43240608879652 -3.93604414384949 n
|
|
2.26774253402280 9.87147536223461 -4.29712450749369 c
|
|
2.55301089018411 11.93919741327296 -4.55560921452483 h
|
|
2.92065195627315 9.06899213049611 -6.12610775343627 h
|
|
-1.16041917278603 12.03289838640004 0.15825490605616 c
|
|
-3.08232085677256 12.74191874655006 0.64908260424949 h
|
|
-0.17564120997718 13.50063056376338 -0.96652952360295 h
|
|
-0.09401205465791 11.66287221029547 1.93797838781258 h
|
|
-4.14512914479453 7.18838990214864 1.48003413406572 c
|
|
-4.12051929906436 8.91816692442879 3.47629464367834 o
|
|
-2.39182404535653 3.10632948002794 -7.20495178034311 n
|
|
-2.75230526786304 2.53153726602755 -5.35382398806417 h
|
|
-2.51573637468522 7.29926553571995 -9.29254349356897 c
|
|
-4.48829145779371 7.64410653253763 -8.59664511878202 h
|
|
-2.69452450468603 5.95123366699608 -11.86532627141842 c
|
|
-3.69189325590401 7.13775847508326 -13.28048237200219 h
|
|
-3.77805814227903 4.16022862372696 -11.70234754155544 h
|
|
-0.77806440942891 5.48875052888247 -12.59940151389245 h
|
|
-1.21014768532000 9.85585131611806 -9.77074883999139 c
|
|
0.82661517489060 9.59541155093466 -10.21411423409420 h
|
|
-1.42277946442115 11.14569150845003 -8.13425347072652 h
|
|
-2.09836976759485 10.86124430868450 -11.38828471176824 h
|
|
-7.17947805483796 4.34571771589892 3.83766217737914 c
|
|
-5.96979518185834 4.94956414263212 5.44780305575525 h
|
|
-7.29607450250758 1.41071082946112 3.86218334347348 c
|
|
-6.81250198436392 -0.00062795203923 1.65103527577454 n
|
|
-7.34707389538147 -2.54883445386171 2.23800268033515 c
|
|
-8.15153778603682 -2.68668100117541 4.65039862178277 c
|
|
-8.35850763610996 -0.19110968716014 5.81337683488808 n
|
|
-7.10804948088997 0.07802472712628 8.30316775238831 c
|
|
-8.49473546021756 -0.49836989859533 9.77608952109955 h
|
|
-6.75548252175086 2.10047407356189 8.75064079687979 h
|
|
-9.24366066472762 -5.00980601876683 5.87872325337176 c
|
|
-10.76542296434026 -5.82435073226706 4.67133060713350 h
|
|
-10.05978394013518 -4.53310341215549 7.74852618866066 h
|
|
-7.71757797697112 -6.44505359674777 6.10818032402963 h
|
|
-7.26852165232715 -4.39016687631784 0.43248653710494 c
|
|
-7.65544867430593 -6.93066800517849 1.04578435657915 o
|
|
-6.10277793313800 5.26029321631584 1.38661133721489 n
|
|
-5.29983932947159 3.77566510511215 0.36733006746578 h
|
|
-9.88322621494114 5.51481081970218 4.13850166043312 c
|
|
-11.09463156841914 4.71348215583359 2.59401572911591 h
|
|
-9.85839497657833 8.40989884523398 3.84932251087194 c
|
|
-11.78771492506417 9.21264505106264 4.04702022401881 h
|
|
-9.16031945710808 8.96969591117980 1.94961188141557 h
|
|
-8.60671673646734 9.29371519010855 5.29098122417979 h
|
|
-11.11155871156455 4.93557129587835 6.71230310425231 c
|
|
-9.84498824932588 5.48227866299985 8.29650571658324 h
|
|
-11.63082458947938 2.91303669342626 6.87937992836399 h
|
|
-12.91477320065486 5.99153496248818 6.93655757612964 h
|
|
-4.67081975353544 -1.39010647206293 8.66458388955209 c
|
|
-2.41800144423570 -0.40254254921727 7.88034914458938 c
|
|
-4.69023298257481 -3.57118053228323 10.06134439576912 c
|
|
-0.23414207514060 -1.52739914696357 8.63602410593069 c
|
|
-2.36947184563894 1.32604577555553 6.76474598103847 h
|
|
-2.49217621566249 -4.71574925269368 10.72243259042525 c
|
|
-6.45871970335046 -4.36855381731594 10.73346553349100 h
|
|
2.08026331013262 -0.62557042489462 8.23419709472178 c
|
|
-0.28573519531931 -3.64975198875258 10.03018301884655 c
|
|
-2.49245075569955 -6.41596977903149 11.87425773435977 h
|
|
3.88492820719116 -1.98944061467127 9.35922555897688 c
|
|
2.47196455330827 1.08311928892791 7.16154343375750 h
|
|
6.63937933063629 -1.35595930100775 9.25321254302043 c
|
|
6.89351306763534 0.68030780420885 9.71449943005416 h
|
|
7.64586946337257 -2.44881994049072 10.73937580804284 h
|
|
1.08635340019082 -7.60651027482822 -6.39614113965368 c
|
|
1.48595201370611 -7.18559226599992 -3.87962611781033 c
|
|
3.11176656470855 -8.00476879448393 -7.95997823444853 c
|
|
3.88110739610747 -7.32685119318823 -2.95815690143353 c
|
|
-0.10093498317778 -6.85710194815790 -2.61078007668844 h
|
|
5.49673093023391 -8.05253117235637 -7.01760283848264 c
|
|
2.83322183556710 -8.37274357952944 -9.96058599099488 h
|
|
4.51113645320538 -7.21730807274704 -0.52443574889164 c
|
|
5.84359819242846 -7.75181077256673 -4.51294523784572 c
|
|
7.10632177491871 -8.42059031819882 -8.23818707070136 h
|
|
6.97202362889817 -7.61947124911393 -0.11821091607757 c
|
|
3.16083037841488 -6.90423223545659 0.99271014210524 h
|
|
3.98830958905727 8.92517983817875 -2.20632858284857 c
|
|
4.76889993674038 6.46417126790787 -2.16440185612115 c
|
|
5.00636617499667 10.61609284822903 -0.52813194739404 c
|
|
6.65231557082679 5.78253753411887 -0.55420699332770 c
|
|
3.97596317406927 5.09440496169553 -3.48056997731011 h
|
|
6.82538263708769 9.87933342938148 1.12343984242425 c
|
|
4.43443893150364 12.58802982846535 -0.55123808356149 h
|
|
7.76823365821731 3.52793045950177 -0.49576671473210 c
|
|
7.65253596597165 7.47147136701791 1.05871126441582 c
|
|
7.67910005278022 11.22239168921662 2.42218021689413 h
|
|
9.70761914502086 3.42450338426607 1.12079204717202 c
|
|
7.21575417015265 1.94723818852643 -1.68889358169609 h
|
|
11.33050244418203 1.13865698397562 1.49479960753160 c
|
|
8.16329026572437 -7.66400167049220 2.44662785892881 c
|
|
7.73294845448804 -2.02338186361547 6.70396817018578 c
|
|
7.49249320586379 -4.41040616070762 5.77693379665163 c
|
|
8.98568956897854 -0.25488672535506 5.32824867724602 c
|
|
8.45288798842111 -5.01843011149749 3.47528680488106 c
|
|
6.50782232480061 -5.83521402557814 6.88515632847998 h
|
|
9.95691956640182 -0.84214731079119 3.02064262334058 c
|
|
9.20363356675016 1.65282341097679 6.06512367544702 h
|
|
9.70451521754761 -3.23054549917901 2.11484094330987 c
|
|
10.49381069953848 -3.71922405582472 0.27978143252780 h
|
|
11.93342720750238 0.41333986381962 -0.38513830116236 h
|
|
13.07566669465248 1.70613872100999 2.51886509934380 h
|
|
10.06177731006100 -8.55331011989192 2.29710822232835 h
|
|
7.01393348350557 -8.88610740313194 3.71531629256006 h
|
|
2.16375064583747 -0.08414775255102 -2.38038552919094 cl
|
|
0.64338794731187 2.36176182824838 2.26629016392140 cl
|
|
-0.44828123883172 -2.93294762891468 1.48650544038921 cl
|
|
2.76753743881892 -4.77142888344846 10.99351467731106 s
|
|
8.83739773166900 -8.04775999967484 -2.94532779454972 s
|
|
10.22905420580656 6.28204650039626 2.91798459535779 s
|
|
1.79297362932460 -0.49502753029184 0.92987746949930 c
|
|
3.63771659929315 -1.00218056657354 1.79825118535782 h
|
|
0.12753954000265D-03 -.19509012494121D-03 -.69564219804762D-04
|
|
0.90951311187964D-04 -.11173152200887D-03 0.18354823751186D-05
|
|
0.77951216721845D-05 0.57416907816067D-04 0.35501695805184D-03
|
|
-.87537601810133D-03 0.34234403039868D-03 0.95417292632525D-03
|
|
-.70480826097621D-04 0.24582970326219D-03 0.16487653322341D-03
|
|
-.28186265532295D-03 -.32281112898181D-03 0.55534779039434D-03
|
|
-.25389766974189D-03 -.14406333292989D-03 -.53285805751810D-03
|
|
-.13798686919835D-03 -.77751461974526D-04 0.13073283298322D-03
|
|
-.13956815541624D-03 -.18675022112218D-04 -.14099254016864D-03
|
|
-.20001499894692D-03 -.17851660216556D-03 0.17162760751577D-03
|
|
-.64156699210415D-03 -.13973393173585D-02 -.28804294111207D-03
|
|
-.37111031769312D-03 0.18363221415015D-02 -.20617636590623D-02
|
|
-.41586059534647D-03 -.60914628139903D-03 -.19313050887434D-03
|
|
0.26785912998573D-02 0.33229899279074D-03 0.83383089975468D-03
|
|
-.15329127474797D-03 -.68400943297510D-04 0.29042056680198D-03
|
|
0.73832305875776D-03 0.12955075263832D-03 -.83151279664408D-03
|
|
-.50696673106754D-03 -.34670138848178D-05 -.13188621393345D-03
|
|
0.35514954106000D-03 0.60357358886020D-03 -.14594619303437D-03
|
|
0.62665734845182D-03 0.36486031578528D-03 0.21426875126838D-03
|
|
-.27930156812589D-03 0.77886851331678D-03 -.40222243616470D-03
|
|
-.65496725832252D-03 -.66093547228044D-04 0.16285173573776D-03
|
|
0.27437318378977D-03 -.62249822185013D-03 0.50799078182815D-03
|
|
-.20258766355523D-03 0.32185986615103D-04 0.57677798101907D-04
|
|
-.31202824586228D-03 0.40233748499976D-03 0.39933291061178D-03
|
|
-.70816594160020D-04 -.35511455100507D-03 -.43130051048103D-03
|
|
0.24761048659290D-03 -.52507753176652D-03 0.27538586469607D-03
|
|
0.27562603911626D-03 0.21418447859343D-03 -.51612668583901D-03
|
|
-.29740586517369D-04 -.85086554558923D-04 -.21716474395721D-03
|
|
0.18109423584304D-03 0.12916734686854D-03 -.13296354703892D-04
|
|
0.10326426882659D-03 0.24340840620878D-04 -.83089523940477D-06
|
|
0.54780536567934D-04 -.41320760515473D-03 -.38744004175238D-04
|
|
-.41131368511499D-03 -.10626660323696D-02 -.80631454290252D-03
|
|
-.12592304221922D-03 -.20760447417102D-03 0.88581738101171D-04
|
|
0.16772558620192D-03 -.50333569051465D-03 -.60019863791645D-03
|
|
-.24425856653400D-03 0.55157634152697D-03 -.22447062738956D-03
|
|
0.26433928458423D-04 -.15234882957038D-03 -.21947065869247D-03
|
|
-.93898015826073D-04 0.10236735696852D-03 -.11590424132660D-03
|
|
0.58416206246574D-04 -.74493061825024D-04 -.24353451437932D-03
|
|
0.53784577827027D-03 0.86975120374041D-03 -.13224505469557D-02
|
|
-.23862781624834D-02 0.12212557072109D-02 0.12889608631751D-02
|
|
0.11685517919844D-03 0.39945490647739D-03 -.67889007752496D-03
|
|
0.18260047536646D-02 -.83626668181021D-03 0.22819181988215D-02
|
|
0.50252599635013D-04 -.25168436894440D-03 -.22904814814783D-03
|
|
0.10209010653960D-03 0.77463814650484D-03 0.90558725900578D-03
|
|
-.27534917598641D-03 0.54131904865923D-04 -.31208718586366D-03
|
|
-.18929327135161D-03 -.90500628124698D-04 0.53002685826668D-03
|
|
0.16878589765528D-03 -.26903210393840D-03 0.58963892826841D-03
|
|
-.71705675892128D-03 0.30492345578713D-04 0.28609946118373D-03
|
|
-.24887426338032D-03 -.15357294503923D-03 -.52437568932641D-03
|
|
-.11397389127908D-03 -.67672085830551D-04 -.15144180862849D-03
|
|
-.28195724372339D-03 -.43138324675326D-03 -.73514411082535D-04
|
|
0.64860279767923D-03 -.16217197204825D-03 -.22242575219626D-03
|
|
0.80844514929198D-04 0.42805815535740D-03 -.17113644156454D-03
|
|
0.50361879099448D-03 -.24940512519782D-04 -.14725628654101D-03
|
|
-.13746099818489D-03 0.34567841388585D-03 0.41169370861066D-03
|
|
-.27629642534547D-04 0.20034701012276D-03 -.30709904750446D-04
|
|
0.34056145681225D-04 -.29765067420863D-04 0.19608249380049D-03
|
|
0.38065956084949D-04 -.36305371142168D-05 0.10612210508598D-03
|
|
0.32165152901907D-03 0.22272404557028D-03 -.18585775579199D-03
|
|
0.20348340819419D-03 0.12004503850778D-02 -.74395427840553D-03
|
|
0.10389925852855D-03 -.45391209002059D-04 -.24648441974090D-03
|
|
0.23621164401657D-03 0.57959485937182D-03 0.60501265411590D-05
|
|
-.64547395932950D-03 -.29761617682165D-04 0.57799759758860D-04
|
|
0.48318256902556D-04 0.29309603795037D-03 0.50675926093180D-04
|
|
-.19847925158428D-03 0.49419835314462D-04 -.34272642369148D-05
|
|
0.50696896532811D-05 0.30239206835605D-03 0.78357541211235D-04
|
|
-.68989171773898D-03 0.86496693217556D-03 0.11329486450058D-02
|
|
-.18513153910031D-02 -.17388296331377D-02 -.14259932993274D-02
|
|
-.45057110339894D-03 0.45834765510391D-03 0.48172301386535D-03
|
|
0.24319754016473D-02 -.16365178067639D-02 0.41656900837766D-03
|
|
0.41333602949889D-04 0.32013534464860D-03 0.25804817242565D-04
|
|
-.13128155976574D-03 -.12223400452750D-02 0.42029114020009D-03
|
|
-.32832772575002D-03 0.29143312913377D-03 -.97313441977687D-04
|
|
0.13795149645212D-03 -.52476969727246D-03 -.36469562385060D-03
|
|
0.52585730757101D-03 -.44288481187216D-03 -.18142987407401D-03
|
|
-.38546650954940D-03 -.30540505100234D-03 -.66196909922519D-03
|
|
-.23222980816355D-03 0.54923902474926D-03 -.14655339321112D-03
|
|
-.76105123287857D-04 0.15695626838452D-03 -.95047575271954D-04
|
|
0.15295554590473D-03 0.27059698149440D-03 -.50752331297593D-03
|
|
0.47271974199057D-03 0.30609597435815D-03 0.51688762467386D-03
|
|
-.36250190056924D-03 -.27321497413412D-04 0.36831975568974D-03
|
|
0.29885983622480D-03 0.17824116210264D-03 0.46707905765159D-03
|
|
-.22309685945056D-03 -.55317509269897D-03 -.21668176809664D-04
|
|
-.21853167290362D-03 -.54054757228479D-04 0.11292186874225D-03
|
|
-.12654087901941D-03 0.60122740285443D-03 -.48862153248599D-03
|
|
-.28345302085653D-03 0.45606932985526D-03 -.36816365330995D-03
|
|
-.15355642141962D-03 -.40702928508148D-03 0.27014074520257D-03
|
|
0.18060494776663D-03 0.14415140095590D-03 -.10426315814097D-03
|
|
-.96597839114199D-04 0.53487973640619D-03 -.39413376934274D-03
|
|
0.30960505072511D-03 -.47902104476915D-03 0.37173664432257D-03
|
|
-.56929869088190D-04 -.13099320091159D-03 0.10682984873352D-03
|
|
-.18867447727296D-03 0.26387197735894D-03 -.22432085750687D-03
|
|
0.17840095380180D-03 -.51224951573124D-03 0.39147455804858D-03
|
|
0.90963158574757D-04 -.49806561341109D-03 0.38421958923980D-03
|
|
0.10805300445001D-03 -.16186059248336D-03 0.74622179629644D-04
|
|
0.40230708688370D-04 0.53000873975309D-03 -.35807540573723D-03
|
|
-.17193888674094D-03 0.65651256104220D-04 0.15197002947100D-03
|
|
0.14588988049945D-03 0.61906906891940D-03 0.15254142921186D-03
|
|
0.15446310475923D-03 -.18467178507633D-03 0.44359339260234D-03
|
|
-.66108003686700D-03 0.18482613411212D-03 0.26115507304311D-03
|
|
-.59429950491250D-03 0.12169199735362D-03 0.11808675958711D-03
|
|
0.20685864539481D-03 -.73583439796570D-04 -.40826244114825D-03
|
|
-.25570847715196D-04 0.42135127503579D-04 0.23720597725932D-03
|
|
-.50306354228376D-03 0.12150662847185D-03 0.27240113929199D-03
|
|
0.61390718549604D-03 -.12155417523996D-03 -.98038151705906D-04
|
|
0.71816248777479D-04 -.42223739176277D-04 -.16652318227027D-03
|
|
-.36419934777325D-03 0.85677299664006D-04 0.59056973590004D-04
|
|
0.55128793574545D-03 -.12192908997431D-03 -.17464310967168D-03
|
|
0.49735921600029D-03 -.13183821254754D-03 -.26369772351728D-03
|
|
0.23416965815671D-03 0.30876039166912D-04 -.16860738727583D-04
|
|
-.41577108821076D-03 0.94079322158439D-04 0.36160651471265D-03
|
|
-.59797184822796D-03 -.52674406900745D-03 -.59567578256117D-03
|
|
-.51033277727906D-03 -.32179442374226D-03 -.51834901496688D-03
|
|
0.20307565368509D-03 0.57837113190179D-03 0.38084784910376D-03
|
|
-.48538057011004D-04 -.33425631131979D-03 -.13010816460839D-03
|
|
-.41751502988828D-03 -.49287385280873D-03 -.51588993379118D-03
|
|
0.48432139224219D-03 0.32819344086246D-03 0.50030051785331D-03
|
|
0.77214355800174D-04 0.23964174818594D-03 0.12353454160683D-03
|
|
-.36215574622654D-03 -.16970587264928D-03 -.32910457364545D-03
|
|
0.45798030961295D-03 0.39149386241955D-03 0.50133860113668D-03
|
|
0.44912349560791D-03 0.51001338641456D-03 0.51402497593785D-03
|
|
0.10861593444981D-03 -.12788220374188D-03 0.15112898036252D-03
|
|
-.30632679287476D-03 -.57267775572736D-03 -.46424158587011D-03
|
|
-.39588725265269D-04 0.19360990076430D-03 -.14221183605374D-03
|
|
-.11269381282702D-03 -.11718580129885D-03 -.17507690847187D-03
|
|
-.23636624155835D-03 0.13278329641069D-03 0.28246954107618D-03
|
|
-.25359186423900D-03 -.36716965255183D-03 0.39301214789434D-03
|
|
0.12195800395860D-03 0.55025570773372D-03 0.18265055418339D-03
|
|
-.16244491363897D-03 -.29998034033295D-03 -.20211745763868D-03
|
|
-.22071050447652D-03 -.31688695979067D-03 0.33526541181218D-03
|
|
0.57636166629852D-04 0.27674864031715D-03 -.26723878191082D-03
|
|
0.11256515936113D-03 0.47603094320261D-03 0.15185068903696D-03
|
|
0.23329367712914D-03 -.21958567148429D-03 -.50763887896776D-03
|
|
0.19157438406113D-03 -.19161863444865D-03 -.42436075850937D-03
|
|
0.24651184178134D-03 -.28499911242717D-03 -.60843812047402D-03
|
|
0.51021535104839D-03 0.23743154671156D-03 0.15994590763207D-03
|
|
0.47653905641489D-03 -.39154915106027D-03 -.78511636592029D-04
|
|
-.35971898616760D-03 -.42951950062210D-03 0.49781993061711D-03
|
|
0.72469383702842D-04 0.29507521060505D-04 -.59991404200435D-03
|
|
-.12627972392889D-03 0.41388710178206D-03 0.22518400776469D-03
|
|
-.41831879093450D-03 -.46562345825331D-03 0.14269518972660D-03
|
|
0.98911182855338D-04 -.89470102200262D-03 0.67656473994419D-03
|
|
0.89756038673679D-03 -.22491414712373D-03 -.46900089804461D-03
|
|
0.69226422530402D-03 0.91131998186689D-03 0.85301084012411D-03
|
|
0.43375108119581D-03 0.55839027552846D-05 0.22296066337629D-03
|
|
0.47362223746310D-04 0.24962001426901D-04 0.17256566297743D-04
|
|
cycle = 31 UFF energy = 0.3417962386 |dE/dxyz| = 0.007631
|
|
-6.18826055699318 -5.58428440404078 -4.01204144037104 c
|
|
-5.36296954869094 -7.23700097472585 -3.00675579996375 h
|
|
-4.09376254555523 -4.48800067096971 -5.75629107408026 c
|
|
-3.43823773347143 -1.90399225287433 -5.66537561425204 n
|
|
-1.83592827538100 -1.44413356501161 -7.74948588129956 c
|
|
-1.52175861867335 -3.61815687818929 -9.03720268718604 c
|
|
-3.01783299945651 -5.67845032543542 -7.97358172934043 n
|
|
-1.56326843962082 -7.99603874593542 -7.38250265521747 c
|
|
-1.49595571685807 -9.17372722386166 -9.12367063387583 h
|
|
-2.61254302224127 -9.20745576696716 -6.02268100513683 h
|
|
-0.26986150370458 -3.84829670442299 -11.58017561923692 c
|
|
-1.17177072086729 -2.52580629821818 -12.94350961866507 h
|
|
-0.45789771883608 -5.79949261432230 -12.31547524635189 h
|
|
1.76714484486858 -3.35454716887867 -11.39819656018183 h
|
|
-1.07018104142587 0.94526848629103 -8.35655296714049 c
|
|
0.51699001726788 1.38136113905373 -10.42078083783090 o
|
|
-7.05549455926052 -3.62494392071869 -2.16493206383939 n
|
|
-5.86373835528488 -2.05645110420601 -2.16399345979300 h
|
|
-8.53852238497455 -6.46207368110659 -5.59022014198756 c
|
|
-9.13959944533523 -4.82734409557644 -6.79891582422214 h
|
|
-10.78830682631769 -7.19560493872897 -3.89477370476302 c
|
|
-10.26168221078708 -8.76486129699865 -2.59611045957141 h
|
|
-12.44213369997353 -7.79507671146698 -5.03986822639546 h
|
|
-11.41843313429160 -5.56585816102290 -2.73116684528651 h
|
|
-7.98689870694527 -8.75935133404954 -7.29105871191095 c
|
|
-7.11723050260794 -10.32457172993900 -6.19177646921762 h
|
|
-6.75128922429782 -8.24788149866493 -8.90228369647376 h
|
|
-9.75325746773542 -9.49095607267896 -8.16281972270358 h
|
|
-1.10616293098155 5.59198067172647 -7.26364512645486 c
|
|
0.91943203471144 5.38728971924859 -7.79122491545683 h
|
|
-1.20301565283567 6.85643066335777 -4.61434124620348 c
|
|
-2.62949005886996 5.78326545658655 -2.63363793027947 n
|
|
-2.67705797393223 7.57772547137391 -0.65965239741755 c
|
|
-1.35985383988439 9.63168123193940 -1.38742156026704 c
|
|
-0.44788833040572 9.41094185518819 -3.98324806384115 n
|
|
2.29583799815918 9.86232018707194 -4.30461520973898 c
|
|
2.58117710702118 11.92992868347562 -4.56195439941263 h
|
|
2.97572637888661 9.05390100994135 -6.12175339316298 h
|
|
-1.28047428638808 12.10548795706566 0.01400381654653 c
|
|
-3.23672482821593 12.79647283883287 0.35951420981095 h
|
|
-0.24935651820963 13.54584044943716 -1.10197726425133 h
|
|
-0.31910024032784 11.82291047010955 1.86472614839704 h
|
|
-4.12550768826195 7.21965976176705 1.44681457565558 c
|
|
-4.15239936616139 8.99900501784715 3.39772700920497 o
|
|
-2.37616882961907 3.06434036786370 -7.19124178968258 n
|
|
-2.71559752575510 2.49245117120562 -5.33640046328534 h
|
|
-2.49014512348859 7.26423997628339 -9.28142803774688 c
|
|
-4.43075077628492 7.68040789630267 -8.53721657081691 h
|
|
-2.78692309539490 5.89642099873209 -11.83273634420433 c
|
|
-3.80284656506259 7.09417751369089 -13.22492064662944 h
|
|
-3.90640853720273 4.13375083520275 -11.61731778910424 h
|
|
-0.90761890138882 5.38448175183763 -12.62655817524528 h
|
|
-1.11524487142006 9.77103254930851 -9.82835974901728 c
|
|
0.90581033413583 9.44014283345490 -10.29667777395050 h
|
|
-1.26165462697936 11.09787195719337 -8.21517987900357 h
|
|
-1.99652027460473 10.77393792374240 -11.45090123762967 h
|
|
-7.12978596136837 4.37501203675416 3.83601385266477 c
|
|
-5.91955193651323 5.00131815034527 5.43757131837494 h
|
|
-7.22895867535975 1.43980326481639 3.89268399630017 c
|
|
-6.72145828691606 0.00760205043543 1.70024733071371 n
|
|
-7.34126311211623 -2.52232684318353 2.27704944988799 c
|
|
-8.19818307557215 -2.63329117808955 4.67178668957806 c
|
|
-8.35073697009363 -0.13376826658604 5.83213655273659 n
|
|
-7.09012393999453 0.09284340552141 8.32060826583712 c
|
|
-8.47491268979682 -0.48235497444053 9.79538366333336 h
|
|
-6.70955882959432 2.10748098100236 8.78236787990451 h
|
|
-9.42391383949072 -4.90765110074392 5.86123469621569 c
|
|
-11.00545894351878 -5.58530077385358 4.65156765568585 h
|
|
-10.18606789191345 -4.42557913541775 7.75081214203241 h
|
|
-7.99891558656438 -6.44597927680727 6.04203044533366 h
|
|
-7.29955515571584 -4.36500969418766 0.47188440679255 c
|
|
-7.76998821137883 -6.89058480458219 1.08373728993415 o
|
|
-6.06177127382433 5.26923068549531 1.37345356337149 n
|
|
-5.23971235836847 3.78057799624781 0.37763482187252 h
|
|
-9.84353061121550 5.52564872844515 4.13703547086001 c
|
|
-11.07275570231947 4.64974675352404 2.64853208239509 h
|
|
-9.86938516413379 8.40698987108112 3.73381418286150 c
|
|
-11.81053628587745 9.18391483345455 3.91741748030624 h
|
|
-9.19767087508407 8.90423973353209 1.80794859909096 h
|
|
-8.62366633422804 9.36707829412718 5.13053692419770 h
|
|
-11.01370581520758 5.03376141764188 6.75645297310985 c
|
|
-9.71112941179434 5.63182327506748 8.29233651155335 h
|
|
-11.52888628509871 3.01928675835305 7.00505539357164 h
|
|
-12.81136318745661 6.09698385325815 6.98765838882745 h
|
|
-4.67098534958128 -1.41220764303836 8.65102799418844 c
|
|
-2.40473934146810 -0.42915096370256 7.90161046157976 c
|
|
-4.72125891746404 -3.63911512239074 9.97122748261311 c
|
|
-0.23706114147747 -1.60780199776963 8.61773607316791 c
|
|
-2.33226065297452 1.33477686173798 6.84554857607607 h
|
|
-2.53911102673266 -4.83493680020228 10.59258111356224 c
|
|
-6.50074173462787 -4.43577981189255 10.61340756542489 h
|
|
2.08854902756566 -0.72076374253570 8.25064554181918 c
|
|
-0.31778219330780 -3.77562152422316 9.93755942606581 c
|
|
-2.56315824681588 -6.57364014675649 11.68447723808385 h
|
|
3.87378578985787 -2.14198477428520 9.33381528621998 c
|
|
2.50228774315150 1.02030086755972 7.24044705615696 h
|
|
6.63189812947440 -1.52110403799839 9.28158642973523 c
|
|
6.89265198802245 0.49562031202471 9.81700255753347 h
|
|
7.61477915020873 -2.67023491771465 10.74048012451697 h
|
|
1.10290923335191 -7.59511956429083 -6.40216030509706 c
|
|
1.52972583595511 -7.19900003731197 -3.88659385178541 c
|
|
3.11308015070382 -7.91595884497283 -8.00180142021433 c
|
|
3.94050510593989 -7.28803206438844 -3.00290775835316 c
|
|
-0.04523804957449 -6.92983895974872 -2.59032482395586 h
|
|
5.51234159336777 -7.91204107654580 -7.09575021167905 c
|
|
2.81353146444408 -8.26066607364869 -10.00312441978572 h
|
|
4.60270415920177 -7.19970466395830 -0.57728006192605 c
|
|
5.88947043061661 -7.63702317641191 -4.59228707762822 c
|
|
7.11198142923236 -8.21805755114310 -8.34549047940734 h
|
|
7.07786467251486 -7.54644939649208 -0.21243245568885 c
|
|
3.26652737451487 -6.94844224371775 0.96344260386842 h
|
|
3.98258933180911 8.92568264938371 -2.18198909004959 c
|
|
4.80643617235382 6.47911253811742 -2.14566208838004 c
|
|
4.91200996790557 10.61110280837361 -0.44935090870624 c
|
|
6.64633477721661 5.80871850516868 -0.48281377495548 c
|
|
4.08168484677325 5.11343704696203 -3.50335873794790 h
|
|
6.68766897986470 9.88391264074543 1.25266050679442 c
|
|
4.30317004482737 12.57158123374857 -0.46490096631950 h
|
|
7.80126596876736 3.57443063839749 -0.41862491782369 c
|
|
7.56054154655362 7.49212551786836 1.18468286820647 c
|
|
7.47126557103878 11.22343071503269 2.59744056505346 h
|
|
9.68982996646879 3.48387390456261 1.25684380641957 c
|
|
7.31825514508633 2.00214632325647 -1.65170112760463 h
|
|
11.35579877167999 1.23095174885964 1.63550850289912 c
|
|
8.30146564230688 -7.63087409146112 2.33512120668557 c
|
|
7.75120909390597 -2.10631940679689 6.72492272942798 c
|
|
7.54849492850507 -4.47095575312732 5.73592290730370 c
|
|
8.99031039356511 -0.28712739997239 5.40481692805558 c
|
|
8.54005292201186 -5.00879296009787 3.43045716289590 c
|
|
6.57095774902350 -5.93439028958449 6.79867986919039 h
|
|
9.99142909042616 -0.80426213440674 3.09402966984557 c
|
|
9.17505018322245 1.60460338570648 6.18945712715393 h
|
|
9.77673947560389 -3.17117319527106 2.12525280546163 c
|
|
10.58568354834566 -3.60376060781416 0.28489315383692 h
|
|
12.02396657752444 0.55052978602353 -0.23852817815235 h
|
|
13.06048851826005 1.82180607338826 2.71236624668489 h
|
|
10.21837396558806 -8.46909122863077 2.13901371914778 h
|
|
7.19960047358922 -8.91478522451791 3.58372397952120 h
|
|
2.23347205279348 -0.01903374658196 -2.35044019537786 cl
|
|
0.64185699295185 2.30941148419577 2.33380927942295 cl
|
|
-0.38368189283771 -2.97963290482391 1.42886384142270 cl
|
|
2.72030884868550 -4.96667085632028 10.86556154162067 s
|
|
8.91259175580219 -7.87677918562795 -3.07187438918361 s
|
|
10.09617483272404 6.32236267548941 3.11157603776908 s
|
|
1.83388109038773 -0.50518357368753 0.94588134680966 c
|
|
3.67563420068738 -1.01126055958791 1.82069248368415 h
|
|
0.68449233886882D-04 -.19580093175525D-03 -.49156752670925D-04
|
|
0.62594358060611D-04 -.90237189507796D-04 -.26938855951849D-05
|
|
0.15238298323968D-04 0.14361958064137D-03 0.26008525551558D-03
|
|
-.51509899115379D-03 0.17623535049775D-03 0.68698234562578D-03
|
|
0.22514384089871D-06 0.13199353553471D-03 0.10008786036262D-03
|
|
-.23093165803092D-03 -.16709854839471D-03 0.54623217108725D-03
|
|
-.20527445676597D-03 -.16942603687638D-03 -.30873466606047D-03
|
|
-.67399931185735D-04 -.63222408503467D-04 0.87822077787251D-04
|
|
-.58139491423951D-04 -.13444970632208D-04 -.25222305257181D-04
|
|
-.94788046684639D-04 -.52115316378086D-04 0.88233521457425D-04
|
|
-.32097046879620D-03 -.10796806979636D-02 -.31532496046548D-03
|
|
-.45561692568889D-03 0.11236497877461D-02 -.13139142167050D-02
|
|
-.19907912087421D-03 -.27192025139945D-03 -.21303328207511D-04
|
|
0.17732688456381D-02 0.33846728090321D-03 0.35370713444197D-03
|
|
-.14795623102933D-03 -.68603098367687D-04 0.26763167093845D-03
|
|
0.48770217530455D-03 0.60665251637941D-04 -.60223316646989D-03
|
|
-.17907086123094D-03 0.13897526593071D-03 -.82540334392231D-04
|
|
0.12263066539383D-03 0.18534685155600D-03 -.45490672444814D-04
|
|
0.56764071380896D-03 0.28734698384893D-03 0.16736126229970D-03
|
|
-.24269761605104D-03 0.69656344570315D-03 -.41420045134040D-03
|
|
-.65621215918284D-03 0.10449635902221D-05 0.16499578307287D-03
|
|
0.20851269145717D-03 -.56516373353282D-03 0.46593021234737D-03
|
|
-.19134666204107D-03 0.35599456287233D-04 0.47853268063221D-04
|
|
-.28806676986515D-03 0.33398936304961D-03 0.28189999825606D-03
|
|
-.97096247401695D-04 -.32418715578524D-03 -.36587495990474D-03
|
|
0.25028327328583D-03 -.47667561296526D-03 0.26132066399942D-03
|
|
0.28077417363243D-03 0.13459544959626D-03 -.49485503412843D-03
|
|
0.31064641877137D-04 -.55144595478481D-04 -.13442208970124D-03
|
|
0.13864644544122D-03 0.11556145213337D-03 -.61015184012262D-04
|
|
0.83171683905835D-04 0.37448835491213D-04 -.28755018001438D-05
|
|
-.36731666804875D-05 -.34552277413645D-03 0.20582461422033D-04
|
|
-.21802206298673D-03 -.79528839596919D-03 -.52156926397506D-03
|
|
-.60977606062156D-04 -.14529770994088D-03 0.67636284189155D-04
|
|
0.15846792222500D-03 -.53458168947382D-03 -.46027527136230D-03
|
|
-.12847047253895D-03 0.36990262358002D-03 -.22896989562570D-03
|
|
0.52895854196896D-04 -.94966091036035D-04 -.12922285326973D-03
|
|
-.27293006835355D-04 0.19872887483081D-04 -.62177329730962D-04
|
|
0.76952795944229D-05 -.59588897024352D-04 -.11036804573278D-03
|
|
0.52470926653645D-03 0.81615600495225D-03 -.90045800600466D-03
|
|
-.17081988281071D-02 0.83275074267294D-03 0.63663767791363D-03
|
|
0.65821102524843D-04 0.12190616501521D-03 -.33913914254888D-03
|
|
0.10917358420419D-02 -.43127241599522D-03 0.17079914792869D-02
|
|
0.52265852180171D-04 -.22703877500710D-03 -.21953110755641D-03
|
|
0.61633387833232D-04 0.59666106430530D-03 0.60789869100210D-03
|
|
-.16817772742483D-03 -.14762735859680D-04 -.19793502632204D-04
|
|
-.39560698412893D-04 -.26176053535986D-04 0.11431130781962D-03
|
|
0.17336392476569D-03 -.21320706337921D-03 0.50650754650710D-03
|
|
-.65918008693369D-03 0.69332180136308D-04 0.26607163789931D-03
|
|
-.29799689664510D-03 -.16885359849498D-03 -.47544292500201D-03
|
|
-.10833280304615D-03 -.58803333179787D-04 -.12823470239575D-03
|
|
-.26313669978381D-03 -.33211138333529D-03 -.69726184287065D-04
|
|
0.57557068840984D-03 -.15016520313008D-03 -.23192518596872D-03
|
|
0.50534899339420D-04 0.38305817619230D-03 -.17864722049362D-03
|
|
0.48524902119458D-03 -.27691765910015D-04 -.12015190481583D-03
|
|
-.79851686850820D-04 0.35627539364958D-03 0.35908961881631D-03
|
|
0.14499802129783D-04 0.12287270834474D-03 0.13831336378984D-04
|
|
-.40344107767377D-05 0.46614284917796D-05 0.18830768093964D-03
|
|
0.17550401972688D-04 -.85545686792553D-05 0.86564537664955D-04
|
|
0.24387726784141D-03 0.13870701724275D-03 -.20627228406824D-03
|
|
0.23022784244139D-03 0.81423055980312D-03 -.50339622045852D-03
|
|
0.92259184627467D-04 -.22445416379236D-04 -.14326016149366D-03
|
|
0.28642522378086D-03 0.54516933890737D-03 -.59818770913538D-04
|
|
-.41639448101196D-03 0.59101567366611D-04 0.12088973494998D-03
|
|
0.48763000865992D-04 0.16689173661428D-03 0.34058980103583D-04
|
|
-.57986449686975D-04 0.44495909122609D-04 -.90275001279380D-06
|
|
0.10388348665906D-04 0.13968915402193D-03 0.20367755197674D-05
|
|
-.51127057510439D-03 0.52967642602929D-03 0.10101490278675D-02
|
|
-.14010928225481D-02 -.97705522625333D-03 -.99003208202155D-03
|
|
-.17281306639392D-03 0.27387924910344D-03 0.21847584284734D-03
|
|
0.15283539049333D-02 -.13157065891938D-02 0.21455522820243D-03
|
|
0.56090277557427D-04 0.25018373376038D-03 0.97736522003919D-05
|
|
-.14114689154623D-03 -.80547172820414D-03 0.30462465030121D-03
|
|
-.13026039430184D-03 0.43262604595767D-04 -.12862461099465D-03
|
|
0.44212459380848D-04 -.16630739021683D-03 -.98087930839656D-04
|
|
0.46424612678444D-03 -.39734973314223D-03 -.11711227708395D-03
|
|
-.38130310000367D-03 -.30223879811718D-03 -.58791678160289D-03
|
|
-.23033977785109D-03 0.52885735094781D-03 -.22462520077146D-03
|
|
-.66252531882490D-04 0.14495949936333D-03 -.95576313541295D-04
|
|
0.68614009890626D-04 0.21242512735321D-03 -.41489093893949D-03
|
|
0.40966292070632D-03 0.29968743883031D-03 0.45607939462534D-03
|
|
-.33748386100374D-03 0.50070583446709D-05 0.32143389425368D-03
|
|
0.29293727300370D-03 0.14331537864202D-03 0.42988971171297D-03
|
|
-.20637031565788D-03 -.50403842550642D-03 0.50461308489505D-04
|
|
-.91048128363818D-04 -.68363374744459D-04 0.86589766635630D-04
|
|
-.15191987258227D-03 0.50640854908931D-03 -.35003118915154D-03
|
|
-.19254944902654D-03 0.39122337207607D-03 -.29221499032375D-03
|
|
-.14032238800450D-03 -.34903159481665D-03 0.19806456751992D-03
|
|
0.11822013718444D-03 0.15142915602047D-03 -.11498412347877D-03
|
|
-.53328459447761D-04 0.42188515138758D-03 -.28632492604970D-03
|
|
0.17039088808294D-03 -.36599600522194D-03 0.24125279410504D-03
|
|
-.28333973463514D-04 -.11878819665200D-03 0.97067743830947D-04
|
|
-.16416961864185D-03 0.24292235557139D-03 -.19698357048810D-03
|
|
0.10320581924288D-03 -.40846379842024D-03 0.26893670252498D-03
|
|
0.52028219305310D-04 -.42949654708317D-03 0.29958372544175D-03
|
|
0.14564371080292D-03 -.16791639675537D-03 0.68750215717131D-04
|
|
0.36939284124998D-04 0.43245623298090D-03 -.28827510336652D-03
|
|
-.16600739484160D-03 0.33560582285977D-04 0.95121532510345D-04
|
|
0.10700176268241D-03 0.48844278249638D-03 0.13623059318528D-03
|
|
0.12456625354663D-03 -.16584725211605D-03 0.34361164858981D-03
|
|
-.52087782186475D-03 0.94164637827650D-04 0.18898312095147D-03
|
|
-.44765986596478D-03 0.89788933229857D-04 0.11336393103111D-03
|
|
0.16138084138454D-03 -.35758809704557D-04 -.31888415887024D-03
|
|
-.61123203013052D-04 0.44619144155337D-04 0.17783070944091D-03
|
|
-.36382269591437D-03 0.76747117342033D-04 0.21584762578643D-03
|
|
0.39957589446739D-03 -.56855604887242D-04 -.10324286427486D-03
|
|
0.78252101140622D-04 -.35478817137977D-04 -.10951927159265D-03
|
|
-.30842349150833D-03 0.69377784701820D-04 0.49031902304553D-04
|
|
0.38641400522009D-03 -.63154400433645D-04 -.16387528619671D-03
|
|
0.38368748838213D-03 -.85409064714775D-04 -.22707113597793D-03
|
|
0.23337963937283D-03 0.29178267312107D-04 0.96483077298402D-06
|
|
-.32784333016291D-03 0.77620316665826D-04 0.28722851467618D-03
|
|
-.42302132049591D-03 -.35579674961545D-03 -.51601741659270D-03
|
|
-.36226751350845D-03 -.28402133372372D-03 -.41681850731809D-03
|
|
0.10650443403747D-03 0.44510868842701D-03 0.30124686443276D-03
|
|
-.56171956741414D-04 -.27950349382762D-03 -.12900728590351D-03
|
|
-.27961861086090D-03 -.37147580069738D-03 -.39702565272640D-03
|
|
0.29196481798897D-03 0.24586344177870D-03 0.37316692796535D-03
|
|
0.65285923177620D-04 0.18247573382902D-03 0.10726098564170D-03
|
|
-.29973262323117D-03 -.13168756412277D-03 -.28918397664849D-03
|
|
0.29356851771135D-03 0.29514243697016D-03 0.39469805857656D-03
|
|
0.31156084304088D-03 0.40489351074511D-03 0.42326885416712D-03
|
|
0.14226659419135D-03 -.87768753518304D-04 0.17374386069221D-03
|
|
-.22661563956952D-03 -.44477800073712D-03 -.37543952211438D-03
|
|
-.56686114708442D-04 0.16686497814020D-03 -.10216329910823D-03
|
|
-.97691169188356D-04 -.79220090025319D-04 -.16543049879413D-03
|
|
-.19635987594697D-03 0.87758027581112D-04 0.21035968567446D-03
|
|
-.20174057418704D-03 -.28250140087881D-03 0.26643036434484D-03
|
|
0.67387808710867D-04 0.40657636310350D-03 0.14519006366463D-03
|
|
-.11799873182978D-03 -.22410536675032D-03 -.16520709162087D-03
|
|
-.17211037380441D-03 -.23401298690475D-03 0.21698904076385D-03
|
|
0.37896705138345D-04 0.22494917525549D-03 -.19309570724179D-03
|
|
0.54215371331286D-04 0.34017318652721D-03 0.11563921186362D-03
|
|
0.16873977884106D-03 -.13747928268902D-03 -.38374143234059D-03
|
|
0.13055982317587D-03 -.11540113957213D-03 -.31591726673406D-03
|
|
0.20205321539265D-03 -.20272990179796D-03 -.47351285335385D-03
|
|
0.38139335350178D-03 0.18494014915670D-03 0.14226674330905D-03
|
|
0.36486687044751D-03 -.27255715802244D-03 -.72579242867859D-04
|
|
-.26938817024842D-03 -.34650691409888D-03 0.36453733947519D-03
|
|
0.53250251410681D-04 0.30118875560548D-04 -.31994722408830D-03
|
|
-.85650200810806D-04 0.24572705266320D-03 0.14224307328313D-03
|
|
-.22751453781279D-03 -.26541547522572D-03 0.61683751652428D-04
|
|
0.72560456801711D-04 -.73975401761563D-03 0.49975856696636D-03
|
|
0.67840264421611D-03 -.13306471335688D-03 -.37736067864589D-03
|
|
0.48433168547901D-03 0.67773875044636D-03 0.70051052568136D-03
|
|
0.24076132886465D-03 -.18356026235501D-04 0.11161652397441D-03
|
|
0.12853265546547D-04 0.11666208397521D-04 0.27885958472381D-05
|
|
cycle = 32 UFF energy = 0.3413887162 |dE/dxyz| = 0.003041
|
|
-6.17991043545655 -5.58599779893270 -3.97110095923785 c
|
|
-5.37027543569124 -7.23808192514028 -2.95191682706577 h
|
|
-4.06685271691740 -4.51278339984517 -5.70658677192524 c
|
|
-3.38787391820355 -1.93468221341709 -5.61607269984452 n
|
|
-1.83106535577424 -1.47447006399708 -7.73311448437057 c
|
|
-1.55408567186625 -3.64591777432752 -9.03264582081830 c
|
|
-3.03080583219050 -5.70416696806268 -7.94087611947440 n
|
|
-1.55562589031213 -8.01217328732924 -7.36395614954457 c
|
|
-1.49058377427620 -9.18877237784719 -9.10588349954281 h
|
|
-2.58739395704497 -9.23003766147962 -5.99591751287657 h
|
|
-0.38783875879866 -3.86907344254263 -11.61370752865005 c
|
|
-1.36660374142563 -2.57731997925386 -12.94670281911439 h
|
|
-0.55879082704615 -5.82792357771589 -12.33040091147871 h
|
|
1.63997564174078 -3.33385744281078 -11.51154511830879 h
|
|
-1.08055453451713 0.91455724045446 -8.35970901434419 c
|
|
0.46434166207971 1.34522105858968 -10.45542379284696 o
|
|
-7.04660801501919 -3.61265951374898 -2.13899644079452 n
|
|
-5.84139470939232 -2.05510470118280 -2.13303690113099 h
|
|
-8.52134876229139 -6.46045169401010 -5.56663055715731 c
|
|
-9.06986182076766 -4.84916949676302 -6.82826794508758 h
|
|
-10.81710003293893 -7.10695627260754 -3.90021783720900 c
|
|
-10.35222115868217 -8.66197402035687 -2.56358327223777 h
|
|
-12.46226989954012 -7.69131882603981 -5.06511401222304 h
|
|
-11.43019088788818 -5.44094502541848 -2.78127883486095 h
|
|
-7.98173390624253 -8.81197493342802 -7.19436560760640 c
|
|
-7.14741285031818 -10.35619011224130 -6.04048467725054 h
|
|
-6.71885452469731 -8.36491787497886 -8.80205640262876 h
|
|
-9.74677815799841 -9.54443507008364 -8.06794799106135 h
|
|
-1.08597503270751 5.55759326256226 -7.26525838834987 c
|
|
0.93484246321997 5.34046922604535 -7.80655070919432 h
|
|
-1.15287025593817 6.82449133888526 -4.61667066530405 c
|
|
-2.55849973297976 5.75410912903363 -2.61949330788540 n
|
|
-2.64897424476623 7.57894244576652 -0.67634413935700 c
|
|
-1.36363087368530 9.64250087836541 -1.43128742419066 c
|
|
-0.42977694763439 9.39421968207723 -4.01565733740669 n
|
|
2.31513278431574 9.85640498418966 -4.30934193312083 c
|
|
2.59864335336474 11.92468156980720 -4.56303125732649 h
|
|
3.01412410256361 9.04726003759590 -6.11938671108055 h
|
|
-1.36288025731152 12.14755959475914 -0.09028713625533 c
|
|
-3.33598010184002 12.81712348425088 0.16149903813686 h
|
|
-0.30749140822733 13.57394217323359 -1.20000468478563 h
|
|
-0.47051742688544 11.92684208192364 1.79793936678947 h
|
|
-4.11390800222542 7.23871057509011 1.42147063492264 c
|
|
-4.17654346456044 9.04924131461497 3.34089184720109 o
|
|
-2.36995206091108 3.03740346829711 -7.18283493689116 n
|
|
-2.70293483681076 2.46830785321856 -5.32641136761832 h
|
|
-2.47219880080963 7.24329885594365 -9.27221999233002 c
|
|
-4.38460011248395 7.71583736266066 -8.49277324825091 h
|
|
-2.86055918624504 5.86398228892524 -11.80359018491665 c
|
|
-3.88779460194773 7.07274470219737 -13.17758813321381 h
|
|
-4.00767026409035 4.12552034812306 -11.54749365665245 h
|
|
-1.01332545072578 5.31179276850900 -12.64152141468915 h
|
|
-1.04537050048029 9.70782162546284 -9.87281810640089 c
|
|
0.95921992444527 9.32102826783775 -10.36630088292085 h
|
|
-1.13303046740983 11.05807923286444 -8.27633607065352 h
|
|
-1.92599452411884 10.71183169026578 -11.49497747692490 h
|
|
-7.09445563096340 4.39308172131281 3.83313877095517 c
|
|
-5.88293268928861 5.03659314073919 5.42711272159490 h
|
|
-7.17827130137782 1.45837176470286 3.91451559971586 c
|
|
-6.65546347588305 0.01126355203939 1.73557463778231 n
|
|
-7.33475975676942 -2.50413494015695 2.30331399369434 c
|
|
-8.22676379501792 -2.59573810672561 4.68536041839756 c
|
|
-8.34104532538874 -0.09477836664688 5.84462703172378 n
|
|
-7.07645585203842 0.10168358939850 8.33339087348315 c
|
|
-8.46110363882669 -0.47599230515986 9.80726472898424 h
|
|
-6.67967945623735 2.11073998800789 8.80756931264386 h
|
|
-9.54242056681741 -4.83090905082989 5.84623804422821 c
|
|
-11.15338379232621 -5.41464902192789 4.63404423617704 h
|
|
-10.27445816876336 -4.34805832674269 7.74655785801703 h
|
|
-8.19092239574513 -6.43150114090128 5.99865862085980 h
|
|
-7.31926779950716 -4.34559753959836 0.49686576587326 c
|
|
-7.84618698141727 -6.85947091643114 1.10530092284865 o
|
|
-6.03569513166294 5.27368186175660 1.36165165910633 n
|
|
-5.20490300049124 3.78297040525972 0.37720702438992 h
|
|
-9.81594578573205 5.52814396769936 4.13693879433940 c
|
|
-11.05800753404432 4.59498385766782 2.69635492544788 h
|
|
-9.88426131241264 8.39373014946369 3.64527511443778 c
|
|
-11.83490482879050 9.14816105760512 3.82013539729949 h
|
|
-9.23339802568690 8.84108216932818 1.70096622925346 h
|
|
-8.64461883163067 9.41298625265726 5.00319520586944 h
|
|
-10.93950296303820 5.10682916679507 6.78824255210661 c
|
|
-9.61312872595846 5.75197731387846 8.28351748968316 h
|
|
-11.44162043252565 3.09965436816683 7.10391100955438 h
|
|
-12.73706944074402 6.16976881853863 7.02086703187533 h
|
|
-4.66874338422024 -1.42616808994530 8.64319969629321 c
|
|
-2.39304813171152 -0.44494316524121 7.92144849523078 c
|
|
-4.74059711624292 -3.68405093534100 9.90601678572075 c
|
|
-0.23699366105867 -1.65990403773780 8.60812966314966 c
|
|
-2.30364799567945 1.34275316521097 6.90960189234876 h
|
|
-2.56983334228015 -4.91392095060648 10.49835918305437 c
|
|
-6.52801432870678 -4.48141010579632 10.52388405908503 h
|
|
2.09632466834397 -0.78395486163589 8.26587040718394 c
|
|
-0.33831222506976 -3.85873057185561 9.87179734639859 c
|
|
-2.61070928674526 -6.67917620921174 11.54445108346415 h
|
|
3.86767188699252 -2.24573386117350 9.31542453671028 c
|
|
2.52570982777125 0.97855130574270 7.30202981133142 h
|
|
6.62846586230398 -1.63779707130888 9.29897046050521 c
|
|
6.89553936023781 0.36243497605922 9.88666623233448 h
|
|
7.59445749436448 -2.82705928880283 10.73583908744403 h
|
|
1.11456744069265 -7.58838291137218 -6.40408015746331 c
|
|
1.56022794177852 -7.21221222502162 -3.88906389415900 c
|
|
3.11256122107916 -7.85398975836329 -8.02708351701985 c
|
|
3.98024314511233 -7.26462646218722 -3.03063653294969 c
|
|
-0.00517263967511 -6.98533221890648 -2.57469772470451 h
|
|
5.51999965745289 -7.81441276689504 -7.14513215970186 c
|
|
2.79825561799357 -8.18010050035096 -10.02896808778103 h
|
|
4.66508266804077 -7.19090331217638 -0.61113487683330 c
|
|
5.91810028674335 -7.55883690415656 -4.64285399121270 c
|
|
7.11133581672646 -8.07533487132193 -8.41417233197596 h
|
|
7.14885815522946 -7.49608595084542 -0.27446080291045 c
|
|
3.34030519023882 -6.98369412637398 0.94498911023140 h
|
|
3.97915326565042 8.92487162773568 -2.16639972422549 c
|
|
4.83504930745778 6.48966415286832 -2.13508969568412 c
|
|
4.84432279663971 10.60344198273996 -0.39663255706310 c
|
|
6.64279331483350 5.82524248898501 -0.43641429236837 c
|
|
4.15965422814988 5.12893502743181 -3.52103594700936 h
|
|
6.58833336431403 9.88118021578769 1.33918871037667 c
|
|
4.20772153610893 12.55469082376621 -0.40593523855657 h
|
|
7.82476500151498 3.60568039112361 -0.36742326299262 c
|
|
7.49407101366022 7.50181358099097 1.26859834273388 c
|
|
7.32029915178568 11.21563964354373 2.71586523998498 h
|
|
9.67428922177402 3.52146929255107 1.34991865431010 c
|
|
7.39225801719209 2.04150163975320 -1.62757489702799 h
|
|
11.36913659948974 1.29208512685252 1.73501208799656 c
|
|
8.39675800172149 -7.60507800584575 2.25956076202998 c
|
|
7.76432092394093 -2.16529120272100 6.73867350466214 c
|
|
7.58800769390127 -4.51271520358107 5.70723594435711 c
|
|
8.99233804778824 -0.31188836216226 5.45781306366264 c
|
|
8.59976052149265 -5.00112874340540 3.40035968995465 c
|
|
6.61679899522863 -6.00226126651038 6.73795238571713 h
|
|
10.01282784295200 -0.77965840956262 3.14607263340445 c
|
|
9.15397624732391 1.56737921544094 6.27523943262026 h
|
|
9.82456845960174 -3.12996470927866 2.13418559981936 c
|
|
10.64635213727361 -3.52303992154658 0.29123144212882 h
|
|
12.08318318012665 0.64340648319662 -0.13212092699888 h
|
|
13.04339178014174 1.89820289661126 2.84893520614990 h
|
|
10.32546657322052 -8.40519353430260 2.03142508464971 h
|
|
7.33063710941430 -8.93084069961498 3.49345975938334 h
|
|
2.28175836320920 0.02305430108975 -2.32508532659249 cl
|
|
0.64837639486103 2.27419162436650 2.38298699996674 cl
|
|
-0.32994954838616 -3.01011865840027 1.40014901830048 cl
|
|
2.68853937634464 -5.09823123982197 10.77148200670033 s
|
|
8.95983426793717 -7.75733296506924 -3.15474685800523 s
|
|
9.99761981562047 6.34336882014325 3.24299557743259 s
|
|
1.86874326213078 -0.51127428368846 0.96175600185602 c
|
|
3.71008510410126 -1.01480272726382 1.83863632533609 h
|
|
0.26737367309250D-04 -.89474617480330D-04 -.12493027003573D-04
|
|
0.24100072682285D-04 -.37805900614645D-04 0.10663344925725D-05
|
|
0.14220076360612D-04 0.71840949773914D-04 0.96146238505836D-04
|
|
-.17658403710312D-03 0.40091809843868D-04 0.25124820105058D-03
|
|
0.98763777858463D-05 0.41106699470597D-04 0.23707571665041D-04
|
|
-.67723816575550D-04 -.36210775428777D-04 0.20471858205715D-03
|
|
-.86004018460284D-04 -.58554682881125D-04 -.97736062385109D-04
|
|
-.19831251212157D-04 -.27976603945204D-04 0.34940704401418D-04
|
|
-.15120812764657D-04 -.63840583851503D-05 -.84229267684096D-06
|
|
-.35541565603021D-04 -.12420435834238D-04 0.25682487924819D-04
|
|
-.73753963344639D-04 -.37246499127267D-03 -.15684181668828D-03
|
|
-.17000937256173D-03 0.33005390311463D-03 -.40735178605674D-03
|
|
-.46806055185744D-04 -.47681479425627D-04 0.34839751289074D-05
|
|
0.55841602735740D-03 0.11682167386722D-03 0.81714532219510D-04
|
|
-.49794612772854D-04 -.25001009554780D-04 0.10161178462917D-03
|
|
0.16329069148111D-03 0.25740142879451D-04 -.21173021749133D-03
|
|
-.36784563223514D-04 0.84660367819149D-04 -.27240254584672D-04
|
|
0.20403971196250D-04 0.28417314845201D-04 -.46060033140642D-05
|
|
0.28834886208381D-03 0.13795229849679D-03 0.78408804675737D-04
|
|
-.11873399851022D-03 0.35908875689908D-03 -.22470450989601D-03
|
|
-.34727077163733D-03 0.14517573036147D-04 0.80983360753664D-04
|
|
0.98534719101027D-04 -.29705841815754D-03 0.24670430747982D-03
|
|
-.99618835822474D-04 0.20462043836923D-04 0.20057105029131D-04
|
|
-.14885307223516D-03 0.17360041365754D-03 0.13578810444546D-03
|
|
-.80942248917877D-04 -.15996695374598D-03 -.17276164926878D-03
|
|
0.15067515700542D-03 -.26902504923483D-03 0.15070635344218D-03
|
|
0.17635907581654D-03 0.61452526980203D-04 -.28567467098414D-03
|
|
0.15850392464318D-04 -.17861547373439D-04 -.49824900520564D-04
|
|
0.63653584496484D-04 0.44949833594296D-04 -.35767656581903D-04
|
|
0.36923543777075D-04 0.14735122932485D-04 -.18758576626199D-05
|
|
-.41331579970498D-05 -.13360062416903D-03 0.24464454594119D-04
|
|
-.65749359612635D-04 -.30162554671302D-03 -.19109114735534D-03
|
|
-.21017996781156D-04 -.47079130336778D-04 0.30774318793384D-04
|
|
0.63946336599370D-04 -.22092659844816D-03 -.15259439995400D-03
|
|
-.56168345727545D-04 0.12368472051958D-03 -.97888953830625D-04
|
|
0.29453155658649D-04 -.35567803643592D-04 -.47077668385629D-04
|
|
-.26213289432096D-05 0.32824485703105D-05 -.20987297607312D-04
|
|
-.34567094260950D-05 -.21725383670153D-04 -.40522328413874D-04
|
|
0.20879201164843D-03 0.35331777863567D-03 -.29364619923792D-03
|
|
-.58570936101613D-03 0.28745005391328D-03 0.17437772723277D-03
|
|
0.74334370806773D-05 0.14743302358427D-04 -.78119322943988D-04
|
|
0.35089471728605D-03 -.11861116456397D-03 0.59885015476710D-03
|
|
0.25606578416373D-04 -.87661083454395D-04 -.82999780137238D-04
|
|
0.16098449813007D-04 0.22193803711943D-03 0.21726908185165D-03
|
|
-.63859976366870D-04 -.19109996792076D-04 0.22711803987067D-04
|
|
-.14212756853250D-05 -.12149203795004D-04 -.69140352166460D-05
|
|
0.90355868719130D-04 -.10352738675587D-03 0.24779067576096D-03
|
|
-.34435728570197D-03 0.46880311510183D-04 0.14191125266493D-03
|
|
-.16842092772776D-03 -.88113130386602D-04 -.23685064022575D-03
|
|
-.57426384401714D-04 -.26751688707267D-04 -.58885946064845D-04
|
|
-.13830120591684D-03 -.17073740361158D-03 -.34094136023952D-04
|
|
0.29874778581335D-03 -.82421933773835D-04 -.12931599517083D-03
|
|
0.36413713843738D-05 0.18971500586649D-03 -.10929790881417D-03
|
|
0.28834814955034D-03 -.18722307728251D-04 -.64125684783928D-04
|
|
-.29267974197551D-04 0.21325006436664D-03 0.20411121250853D-03
|
|
0.62097549414855D-05 0.45584889807175D-04 0.99532872388972D-05
|
|
-.81988027899833D-07 0.11910716217818D-04 0.89701745983527D-04
|
|
0.96256837173593D-05 -.30341162463465D-05 0.39336488470908D-04
|
|
0.10086992236152D-03 0.37800116385827D-04 -.92622366482822D-04
|
|
0.10240549696378D-03 0.31475553430984D-03 -.18702549841543D-03
|
|
0.31376348209549D-04 -.14433723160160D-04 -.48240987273364D-04
|
|
0.13474120129152D-03 0.20918784300417D-03 -.37381590208912D-04
|
|
-.15370821223965D-03 0.37225000232159D-04 0.47339966640891D-04
|
|
0.24792094256928D-04 0.59282618153703D-04 0.15759975993730D-04
|
|
-.11150763976434D-04 0.16969612738836D-04 0.27223985609826D-05
|
|
-.32063409673726D-06 0.47879108486534D-04 -.67137846537634D-05
|
|
-.20610684614730D-03 0.15048193583660D-03 0.41631494697104D-03
|
|
-.51281607862628D-03 -.30522275211180D-03 -.34023196906660D-03
|
|
-.37096594348900D-04 0.75583969225697D-04 0.42569106203313D-04
|
|
0.50863927773082D-03 -.49130344794591D-03 0.72043577046537D-04
|
|
0.27162695689507D-04 0.92405504498321D-04 0.28551696129777D-05
|
|
-.60470331555677D-04 -.29530926888217D-03 0.10704710479461D-03
|
|
-.29774772037131D-04 -.15381370714955D-04 -.71236829654638D-04
|
|
0.72342826432305D-05 -.15386919438882D-04 -.11020226587257D-04
|
|
0.23684444137323D-03 -.20382547976238D-03 -.51180964806668D-04
|
|
-.21324232784644D-03 -.17031035683721D-03 -.31077694787822D-03
|
|
-.12535724573239D-03 0.27764088975937D-03 -.14255224331748D-03
|
|
-.39849568852761D-04 0.73881410780794D-04 -.53075511806037D-04
|
|
0.29005183093220D-04 0.10623953068756D-03 -.21527520992570D-03
|
|
0.21844760943931D-03 0.17048453491681D-03 0.24336601584683D-03
|
|
-.19023035765590D-03 0.25615554875547D-04 0.14912389215955D-03
|
|
0.18231519089103D-03 0.79570537488183D-04 0.25715084635649D-03
|
|
-.11692980772745D-03 -.30077922999495D-03 0.51816272474505D-04
|
|
-.29456458694404D-04 -.31325836660835D-04 0.31599328907254D-04
|
|
-.66986248090157D-04 0.22570086349423D-03 -.14250371312790D-03
|
|
-.68002227161242D-04 0.18401768430967D-03 -.12894786663546D-03
|
|
-.62137490427232D-04 -.15594412309138D-03 0.85856764517678D-04
|
|
0.45851395050230D-04 0.82287079705431D-04 -.60426038061466D-04
|
|
-.15623237607361D-04 0.18403006260990D-03 -.11801949643443D-03
|
|
0.52826812182577D-04 -.15436002512385D-03 0.94841428517476D-04
|
|
-.15331117466390D-04 -.60479295793819D-04 0.47127213984397D-04
|
|
-.80075502495166D-04 0.11816570522006D-03 -.92432185025729D-04
|
|
0.33840849446395D-04 -.17442286595854D-03 0.10738196596397D-03
|
|
0.16155522756623D-04 -.19926645640714D-03 0.13269396026995D-03
|
|
0.80468649598592D-04 -.76737506841191D-04 0.27892932852686D-04
|
|
0.16062474207504D-04 0.19027670843659D-03 -.12382884824298D-03
|
|
-.75974745833935D-04 0.75488603013923D-05 0.27633969604595D-04
|
|
0.43087165768133D-04 0.20655640186108D-03 0.62201277946658D-04
|
|
0.57093823265895D-04 -.77540186206893D-04 0.14712782572396D-03
|
|
-.20874080683412D-03 0.27615626990257D-04 0.79025229827284D-04
|
|
-.18253488565030D-03 0.34688689398085D-04 0.60623549053959D-04
|
|
0.67999338508563D-04 -.14310508876443D-04 -.12989688286742D-03
|
|
-.39588358396866D-04 0.20544197921597D-04 0.76049276754043D-04
|
|
-.14469225561246D-03 0.26973800069588D-04 0.92063751389336D-04
|
|
0.14722236369346D-03 -.17976146475765D-04 -.50852235616205D-04
|
|
0.36817772497554D-04 -.15152632226033D-04 -.48622565986060D-04
|
|
-.13946371048734D-03 0.29507145826184D-04 0.20469575890739D-04
|
|
0.14800287904097D-03 -.20790663356671D-04 -.73399667325552D-04
|
|
0.16042214907035D-03 -.32894360320898D-04 -.10193496752573D-03
|
|
0.10673450787858D-03 0.15089389570814D-04 0.64486067384151D-05
|
|
-.13674853844577D-03 0.31066885953376D-04 0.11987683621633D-03
|
|
-.16463788925498D-03 -.14408630873554D-03 -.22425118185938D-03
|
|
-.14396178245925D-03 -.13579995876197D-03 -.18311392986693D-03
|
|
0.38417181690426D-04 0.18610601153261D-03 0.12743788066369D-03
|
|
-.29590282716038D-04 -.12647942807475D-03 -.66168160094024D-04
|
|
-.10759062221679D-03 -.15672976092698D-03 -.16812671759716D-03
|
|
0.10551756911356D-03 0.10534906340569D-03 0.15171468477199D-03
|
|
0.27721489971012D-04 0.83293604464514D-04 0.49992233702655D-04
|
|
-.13525353423941D-03 -.55654918225593D-04 -.13440637847674D-03
|
|
0.11054752140061D-03 0.12428096269876D-03 0.16507214619742D-03
|
|
0.12608708238015D-03 0.17826725488767D-03 0.18724350849998D-03
|
|
0.71451433724537D-04 -.38036323827749D-04 0.85126408865735D-04
|
|
-.93539184208145D-04 -.18799137610141D-03 -.16352572790734D-03
|
|
-.31595520309377D-04 0.68029516892261D-04 -.37489966249390D-04
|
|
-.42060232088928D-04 -.24553883074243D-04 -.73522907233214D-04
|
|
-.82885649906113D-04 0.31925634701177D-04 0.82257904124456D-04
|
|
-.81701666914326D-04 -.11352696258032D-03 0.10159233806268D-03
|
|
0.23742147617495D-04 0.16062587809603D-03 0.58180735952059D-04
|
|
-.46637407958187D-04 -.88608989150572D-04 -.68598326402257D-04
|
|
-.69297800014820D-04 -.93124206270994D-04 0.82163355263658D-04
|
|
0.13315188504478D-04 0.92881078900749D-04 -.74924779305942D-04
|
|
0.18104293782935D-04 0.13345309486571D-03 0.46617583681663D-04
|
|
0.66164864523208D-04 -.50527120646345D-04 -.15259355604383D-03
|
|
0.50939424606047D-04 -.42369853131912D-04 -.12597888713037D-03
|
|
0.86250625840865D-04 -.79626619935886D-04 -.19518492964638D-03
|
|
0.15731699531873D-03 0.76434123295034D-04 0.64385428553944D-04
|
|
0.15488835440183D-03 -.10809368992442D-03 -.31553111795450D-04
|
|
-.10907542872146D-03 -.14683077987973D-03 0.14620233982021D-03
|
|
0.18969681793481D-04 0.13079685342822D-04 -.92607522372366D-04
|
|
-.32833490304775D-04 0.83200929030396D-04 0.48872133608083D-04
|
|
-.68872659210588D-04 -.81708180375239D-04 0.17081801219189D-04
|
|
0.31017946193245D-04 -.32948244687895D-03 0.21119170966997D-03
|
|
0.27911522776656D-03 -.47751148582910D-04 -.15825663835098D-03
|
|
0.19662287920474D-03 0.28295574637605D-03 0.30630921305432D-03
|
|
0.76037074058986D-04 -.14291681841958D-04 0.27201406421322D-04
|
|
0.21188996810669D-05 0.14736717754343D-05 -.15227641698115D-05
|
|
cycle = 33 UFF energy = 0.3413148591 |dE/dxyz| = 0.000882
|
|
-6.17573596349709 -5.58591346082192 -3.95027142109402 c
|
|
-5.37431519578552 -7.23740055252881 -2.92354871876391 h
|
|
-4.05302049517592 -4.52499654503000 -5.68088738752499 c
|
|
-3.36333002594261 -1.94957205436119 -5.59165964040600 n
|
|
-1.82974443846720 -1.48927916604343 -7.72501073313192 c
|
|
-1.57111759163973 -3.65962000674888 -9.02980054865494 c
|
|
-3.03727883329778 -5.71704841672188 -7.92350701122417 n
|
|
-1.55137278320084 -8.01997245803473 -7.35378579377192 c
|
|
-1.48756045785893 -9.19596454633572 -9.09617456271680 h
|
|
-2.57406489806678 -9.24127035166660 -5.98156462134922 h
|
|
-0.44537339361695 -3.88022273853810 -11.62774843596389 c
|
|
-1.45554567967368 -2.59911308045574 -12.94506422398496 h
|
|
-0.61323002953767 -5.84161225559777 -12.33786671739364 h
|
|
1.57856311473790 -3.33099133639768 -11.56135138059494 h
|
|
-1.08701640086673 0.89946328917690 -8.36139513619538 c
|
|
0.43711504831268 1.32722029538112 -10.47225048354025 o
|
|
-7.04240097852888 -3.60532179110428 -2.12621267312853 n
|
|
-5.83084909516386 -2.05283689717405 -2.11788117621783 h
|
|
-8.51177829325917 -6.45893057558191 -5.55572687634999 c
|
|
-9.02798304427396 -4.86367928964551 -6.84947260593369 h
|
|
-10.83430456934298 -7.05146517698878 -3.90824572628682 c
|
|
-10.40711965409278 -8.59526910805058 -2.54766302426435 h
|
|
-12.47338591313627 -7.62850149936025 -5.08509748457461 h
|
|
-11.43671610215549 -5.36313134037681 -2.81828700282037 h
|
|
-7.98081570823359 -8.84274578381584 -7.13758599562513 c
|
|
-7.17321485692674 -10.37453645542754 -5.94949830016806 h
|
|
-6.69769302149428 -8.43663615921387 -8.73896337588427 h
|
|
-9.74452530836906 -9.57271445350153 -8.01597925735823 h
|
|
-1.07630507859357 5.54018305589971 -7.26626706963122 c
|
|
0.94203582158557 5.31585287172970 -7.81405773675364 h
|
|
-1.12779895681193 6.80816395568509 -4.61823752368273 c
|
|
-2.52381031095304 5.73970772250215 -2.61314956463959 n
|
|
-2.63647386910099 7.57956353998101 -0.68594790783851 c
|
|
-1.36718767839804 9.64765555996502 -1.45464870342869 c
|
|
-0.42115455062647 9.38543121784016 -4.03260314693916 n
|
|
2.32432985249168 9.85338027570267 -4.31129732268459 c
|
|
2.60667161922971 11.92211326826646 -4.56258129846224 h
|
|
3.03364901310890 9.04441203104117 -6.11770331657285 h
|
|
-1.40428023857898 12.16680244791428 -0.14377629781293 c
|
|
-3.38467199261144 12.82291954913030 0.06760110514829 h
|
|
-0.34146024212339 13.58802814192171 -1.25277067811945 h
|
|
-0.54129691876327 11.97664490833450 1.75930739020621 h
|
|
-4.10954102487441 7.24798944292586 1.40743246148655 c
|
|
-4.18996368504533 9.07369882464908 3.31097427245253 o
|
|
-2.36829970667516 3.02435579861884 -7.17930473216184 n
|
|
-2.70033428890693 2.45698983868989 -5.32228465022527 h
|
|
-2.46234975127858 7.23393313279172 -9.26757455220526 c
|
|
-4.35674454351526 7.74109776925102 -8.46830810060241 h
|
|
-2.90532094272694 5.84855974631338 -11.78569015867127 c
|
|
-3.93680470173693 7.06481873001242 -13.14969167759667 h
|
|
-4.07021482471207 4.12632047481027 -11.50503375050017 h
|
|
-1.07844053691812 5.27011353134139 -12.64822562094189 h
|
|
-1.00451563541939 9.67143820644050 -9.90057981055438 c
|
|
0.98796038005401 9.24990064012527 -10.41252080484714 h
|
|
-1.05286091118768 11.03310945519326 -8.31321351533351 h
|
|
-1.88678722976262 10.67826994455151 -11.52011315883145 h
|
|
-7.07606475134142 4.40170809592946 3.83158320867375 c
|
|
-5.86298908271294 5.05446314908815 5.42072139144527 h
|
|
-7.15106007428236 1.46750095793700 3.92627458212061 c
|
|
-6.62104010268437 0.01278699690386 1.75416628451149 n
|
|
-7.33163172099247 -2.49457202997634 2.31646671873230 c
|
|
-8.24161298158556 -2.57610179237282 4.69176003566560 c
|
|
-8.33536141495735 -0.07488961148551 5.85114134908490 n
|
|
-7.06884241626531 0.10503937522389 8.34011889329135 c
|
|
-8.45347143208452 -0.47484841444125 9.81314606828198 h
|
|
-6.66406513517497 2.11104524429837 8.82169004072147 h
|
|
-9.60143209955577 -4.79062942994550 5.83803591094170 c
|
|
-11.22279369033138 -5.33050125402774 4.62257379507472 h
|
|
-10.32271321300328 -4.30655378279022 7.74196806417244 h
|
|
-8.28571334560912 -6.41933520373633 5.98001936099687 h
|
|
-7.32982681623781 -4.33484011273451 0.50897389426825 c
|
|
-7.88576257715810 -6.84243160539052 1.11505283779852 o
|
|
-6.02382074052150 5.27550067859908 1.35491893173424 n
|
|
-5.18996029648498 3.78393181645594 0.37462481205824 h
|
|
-9.80180775568994 5.52752198955617 4.13891518512485 c
|
|
-11.05218596199673 4.55959479522035 2.73003440782173 h
|
|
-9.89692113486530 8.38155936167786 3.59277641058738 c
|
|
-11.85298179542558 9.12209921819001 3.76508056053366 h
|
|
-9.26094031206842 8.79720094961852 1.63704299848666 h
|
|
-8.65978657443525 9.43684466294807 4.92393781090257 h
|
|
-10.89507293601530 5.15094916640226 6.80896946793138 c
|
|
-9.55569527577528 5.82943715688967 8.27705804356280 h
|
|
-11.38366810160207 3.14865190917082 7.16811526674213 h
|
|
-12.69493202545637 6.21007136715475 7.04146123153322 h
|
|
-4.66679477508550 -1.43425843781935 8.63871099672145 c
|
|
-2.38621616413259 -0.45350936606016 7.93242544614885 c
|
|
-4.74969468391669 -3.70817166987829 9.87025168559791 c
|
|
-0.23617097615352 -1.68692763651426 8.60327416154084 c
|
|
-2.28810175228705 1.34649657360755 6.94460360359140 h
|
|
-2.58479811124073 -4.95530292249739 10.44697750881283 c
|
|
-6.54125254846450 -4.50621028743388 10.47452877143109 h
|
|
2.10104074641466 -0.81654938091314 8.27450930499813 c
|
|
-0.34808988126296 -3.90186192606770 9.83620676868775 c
|
|
-2.63434242582225 -6.73438399793542 11.46789073543468 h
|
|
3.86516162122565 -2.29936157905073 9.30541488201457 c
|
|
2.53848156047164 0.95700695871744 7.33582307211566 h
|
|
6.62732737538193 -1.69878878080074 9.30724626731004 c
|
|
6.89788261588286 0.29221274008377 9.92214349350641 h
|
|
7.58442337624373 -2.90891724938597 10.73202593486521 h
|
|
1.12087915523510 -7.58447665502637 -6.40448699302212 c
|
|
1.57662292824665 -7.21861620346737 -3.88992015415298 c
|
|
3.11204970988361 -7.82222463071445 -8.03923355356006 c
|
|
4.00112009348738 -7.25255632316309 -3.04444384855497 c
|
|
0.01659872224617 -7.01313568518494 -2.56638342179799 h
|
|
5.52343308107741 -7.76457344834285 -7.16965926734314 c
|
|
2.78978647569217 -8.13891710689261 -10.04121700073006 h
|
|
4.69788703027291 -7.18624992961611 -0.62827559768163 c
|
|
5.93264177702561 -7.51887302553310 -4.66820252221504 c
|
|
7.10997447215045 -8.00255845612523 -8.44843087520904 h
|
|
7.18567869815164 -7.47000671762995 -0.30608492684497 c
|
|
3.37952501751947 -7.00151331323184 0.93562012245059 h
|
|
3.97634949635364 8.92414080049065 -2.15787790759281 c
|
|
4.84931140860049 6.49518775793329 -2.12928345485561 c
|
|
4.80781841636470 10.59847317241998 -0.36926198332063 c
|
|
6.64021167420242 5.83350023500276 -0.41246465731371 c
|
|
4.19985739864950 5.13751175200760 -3.52961018939726 h
|
|
6.53520299288945 9.87838933604063 1.38370206958477 c
|
|
4.15648067483665 12.54463060120047 -0.37535941761903 h
|
|
7.83640150221903 3.62182407731043 -0.34104708353395 c
|
|
7.45827302989048 7.50580477821351 1.31169759328879 c
|
|
7.23989262314642 11.20960509127144 2.77665387505839 h
|
|
9.66510140972415 3.54035834049990 1.39778012154890 c
|
|
7.43057443757249 2.06242119489041 -1.61501825924194 h
|
|
11.37488814280983 1.32341831840084 1.78655894057189 c
|
|
8.44656283464074 -7.59105845248236 2.22060032284048 c
|
|
7.77164331844995 -2.19619633917754 6.74547422911610 c
|
|
7.60926185121858 -4.53436386918024 5.69220515393298 c
|
|
8.99333785730058 -0.32517651805158 5.48503321931594 c
|
|
8.63109034551138 -4.99692667441615 3.38482429053144 c
|
|
6.64178661688830 -6.03737058924971 6.70623059708879 h
|
|
10.02350545277364 -0.76713469701693 3.17302028305568 c
|
|
9.14278958252673 1.54736182225581 6.31933706495329 h
|
|
9.84918876123257 -3.10849561635953 2.13895740634189 c
|
|
10.67735802288677 -3.48089680979365 0.29484046099738 h
|
|
12.11256401254739 0.69143082519686 -0.07647619310337 h
|
|
13.03294312557818 1.93731275787126 2.91950158472726 h
|
|
10.38109753511956 -8.37084808226493 1.97593723501761 h
|
|
7.39957290223254 -8.93824186212624 3.44667100258122 h
|
|
2.30624635875366 0.04359203166844 -2.31101787519727 cl
|
|
0.65359381773625 2.25681447128806 2.40891024875803 cl
|
|
-0.30016354951525 -3.02533654763367 1.38898141526921 cl
|
|
2.67283531484353 -5.16625365596470 10.72031152531786 s
|
|
8.98359521086981 -7.69616613761154 -3.19679838510329 s
|
|
9.94469681250900 6.35277029743170 3.31035706898211 s
|
|
1.88819676660546 -0.51396999554779 0.97134186574002 c
|
|
3.72983463028753 -1.01546496819285 1.84865756317659 h
|
|
0.10214395712287D-04 -.27565135078186D-04 0.18852587371746D-06
|
|
0.57022132532678D-05 -.10589359013074D-04 0.14524272989524D-05
|
|
0.54172733088747D-05 0.19389474349424D-04 0.24694958964406D-04
|
|
-.43174054908571D-04 0.61998552013419D-05 0.63613557420399D-04
|
|
0.42567594655031D-05 0.96139970686164D-05 0.28686883884392D-05
|
|
-.42551903034470D-05 -.30113487062348D-05 0.36333296881766D-04
|
|
-.22368848639762D-04 -.10821865023366D-04 -.22507450266477D-04
|
|
-.59270544873683D-05 -.82950588698076D-05 0.94503572733106D-05
|
|
-.38768703263449D-05 -.19319780760427D-05 0.49714148325626D-07
|
|
-.12281972421024D-04 -.43293175365694D-05 0.57505357085123D-05
|
|
-.74309037934802D-05 -.71421523563671D-04 -.45397537286505D-04
|
|
-.35019402029651D-04 0.52986583225677D-04 -.72291514870361D-04
|
|
-.64472448970380D-05 -.32876924672511D-05 -.11293750715242D-05
|
|
0.10264486065580D-03 0.22811597386407D-04 0.99836524071779D-05
|
|
-.10007335265546D-04 -.60980014825530D-05 0.24501032756807D-04
|
|
0.36697701038603D-04 0.86107504932783D-05 -.50491351938048D-04
|
|
-.63958311118154D-05 0.26650854189587D-04 -.77374936828633D-05
|
|
0.46184100729993D-05 0.59488661903927D-05 -.85084215283306D-06
|
|
0.10610378496362D-03 0.50167678797419D-04 0.29763915247620D-04
|
|
-.40602960290095D-04 0.13607791407108D-03 -.89256955362139D-04
|
|
-.13227535086093D-03 0.73039436714830D-05 0.23336781040841D-04
|
|
0.33240043441056D-04 -.11462115334280D-03 0.98350836967354D-04
|
|
-.34602351288731D-04 0.93179509016271D-05 0.58143964957185D-05
|
|
-.58149893455398D-04 0.72106994808071D-04 0.53728888529287D-04
|
|
-.42839190579952D-04 -.56015068435720D-04 -.60587005780498D-04
|
|
0.66077781201706D-04 -.11537424206257D-03 0.68439690240536D-04
|
|
0.81128330458035D-04 0.21770848770788D-04 -.12190941746988D-03
|
|
0.80011465060968D-06 -.44358789234661D-05 -.15486622514312D-04
|
|
0.20929250492666D-04 0.10179904084988D-04 -.10252014286045D-04
|
|
0.98962215457948D-05 0.30328305159062D-05 -.12252529505625D-05
|
|
-.26850627779642D-06 -.35289138663933D-04 0.72961171915133D-05
|
|
-.13033529805387D-04 -.77280329494230D-04 -.49376029638369D-04
|
|
-.51889666326743D-05 -.92651242443035D-05 0.10036708266032D-04
|
|
0.16141353621917D-04 -.45543468940999D-04 -.22451198753973D-04
|
|
-.18549269839038D-04 0.27015866471127D-04 -.23968422689610D-04
|
|
0.93535651656920D-05 -.95356336313801D-05 -.13723411560324D-04
|
|
0.23801292088864D-07 0.90427412459966D-06 -.57280377931244D-05
|
|
-.17756319591438D-05 -.50095313322088D-05 -.13142583220380D-04
|
|
0.44705577853410D-04 0.89880154285038D-04 -.52973624090271D-04
|
|
-.11657026676860D-03 0.59087080411564D-04 0.25612998844574D-04
|
|
-.19633414549510D-05 0.18996245917129D-05 -.96354984336059D-05
|
|
0.67628367859937D-04 -.18461438147913D-04 0.12454740262797D-03
|
|
0.86948783636186D-05 -.20965567577296D-04 -.19377559449562D-04
|
|
0.11490920152862D-05 0.54572328107322D-04 0.52554951054455D-04
|
|
-.16844013476064D-04 -.59685152107377D-05 0.79450244949833D-05
|
|
-.17221323128067D-06 -.41930514796130D-05 -.38497220333310D-05
|
|
0.31924190590668D-04 -.38509016633652D-04 0.85409345400673D-04
|
|
-.12492343851176D-03 0.20373205850481D-04 0.54656032315631D-04
|
|
-.63532571879427D-04 -.26677410754476D-04 -.82698629800938D-04
|
|
-.20258187066372D-04 -.85597748858799D-05 -.17103672163188D-04
|
|
-.53771457366462D-04 -.67746788588233D-04 -.10948157639299D-04
|
|
0.10906180569627D-03 -.33138979817757D-04 -.50839417200715D-04
|
|
-.70116414280711D-05 0.65946370207237D-04 -.46023469860757D-04
|
|
0.12090547635217D-03 -.10432645959697D-04 -.26187036087393D-04
|
|
-.68541878539824D-05 0.88909305521911D-04 0.83123658041942D-04
|
|
-.62672672617204D-06 0.13562371559402D-04 0.16056517616119D-05
|
|
0.40579032713146D-05 0.54218011091682D-05 0.29035711314835D-04
|
|
0.34867095313294D-05 0.23163413402680D-06 0.11408589881921D-04
|
|
0.29055638575111D-04 0.81834893544720D-05 -.25669774017199D-04
|
|
0.30267464608544D-04 0.86543397725321D-04 -.48362486429652D-04
|
|
0.68876775737502D-05 -.65660853360243D-05 -.11390852196185D-04
|
|
0.34233587045929D-04 0.37540979811704D-04 -.77650893851630D-05
|
|
-.39666058183617D-04 0.98744231026502D-05 0.74167852628728D-05
|
|
0.77217229169522D-05 0.17588574247224D-04 0.57547755069942D-05
|
|
-.26165335296037D-05 0.48408021433461D-05 0.15212988723544D-05
|
|
-.22399638997501D-05 0.14979291417505D-04 -.18796408189088D-05
|
|
-.53120434457424D-04 0.20289145427789D-04 0.10127565919103D-03
|
|
-.11431822432638D-03 -.57269514756020D-04 -.69847351332850D-04
|
|
-.65780494259045D-05 0.11531065330924D-04 0.41654834223327D-05
|
|
0.10462272676163D-03 -.11247437003853D-03 0.15258345162690D-04
|
|
0.80445873944637D-05 0.23395368697838D-04 0.20598695374462D-05
|
|
-.17679323814499D-04 -.77758171349529D-04 0.25730850204254D-04
|
|
-.62791115386207D-05 -.78447564011657D-05 -.22863059927583D-04
|
|
0.17006277500788D-05 0.38067658130801D-06 -.19907066158740D-05
|
|
0.90763280449973D-04 -.74233348180469D-04 -.19559791094342D-04
|
|
-.86013752567640D-04 -.71894520421208D-04 -.12019893879681D-03
|
|
-.53031219178794D-04 0.10284416253411D-03 -.57552157927978D-04
|
|
-.15005176027002D-04 0.24117469006565D-04 -.20840502315496D-04
|
|
0.13623304878521D-04 0.41985503083447D-04 -.90079729165354D-04
|
|
0.87131647340442D-04 0.72578748059076D-04 0.94554658695300D-04
|
|
-.80311116604686D-04 0.17869150760358D-04 0.49834288313480D-04
|
|
0.85656858267777D-04 0.36804330381345D-04 0.11465132594852D-03
|
|
-.49434244556040D-04 -.13316448168097D-03 0.29624548745304D-04
|
|
-.11737387186807D-04 -.87218843586750D-05 0.81090865489882D-05
|
|
-.17291696943376D-04 0.64825135491329D-04 -.38083271962967D-04
|
|
-.16408659201912D-04 0.54710946443934D-04 -.35990704252109D-04
|
|
-.17173178723912D-04 -.45576776505240D-04 0.24552331464326D-04
|
|
0.12970193058672D-04 0.25616055603853D-04 -.17962740547184D-04
|
|
-.31586977903880D-05 0.53720532937617D-04 -.32509590405251D-04
|
|
0.12567381479238D-04 -.44897303324333D-04 0.26054651766401D-04
|
|
-.52178083373252D-05 -.18490664977989D-04 0.13458642370865D-04
|
|
-.22591708278659D-04 0.35321958168131D-04 -.26187542369633D-04
|
|
0.84996077042222D-05 -.50337125740517D-04 0.29213879128942D-04
|
|
0.34359450058414D-05 -.58935606231176D-04 0.37458999018345D-04
|
|
0.23672231347588D-04 -.20153332970539D-04 0.62996416901617D-05
|
|
0.52809631126318D-05 0.55460845175914D-04 -.34249168155508D-04
|
|
-.21254526212756D-04 0.16997268590048D-05 0.66719844649572D-05
|
|
0.11881783019467D-04 0.56309569190751D-04 0.18690021663865D-04
|
|
0.15721147941322D-04 -.22491693001025D-04 0.40310166002566D-04
|
|
-.52563181286569D-04 0.50213215354593D-05 0.20346650095308D-04
|
|
-.47301506104721D-04 0.79252141108959D-05 0.17251866365222D-04
|
|
0.16671594425858D-04 -.36230070404802D-05 -.33557912198764D-04
|
|
-.10960253245567D-04 0.51715220005863D-05 0.19875971056168D-04
|
|
-.37271440469917D-04 0.59411333334332D-05 0.24477075922074D-04
|
|
0.37940557507402D-04 -.37869114776744D-05 -.14165036397961D-04
|
|
0.91975005622301D-05 -.34968040124240D-05 -.13198304606255D-04
|
|
-.36940000819267D-04 0.71933697178639D-05 0.60481789551681D-05
|
|
0.38004134135384D-04 -.43742316929729D-05 -.19571615439350D-04
|
|
0.41511270500093D-04 -.76520396107159D-05 -.27095977630085D-04
|
|
0.28084686192074D-04 0.52159860496221D-05 0.15952209541037D-05
|
|
-.35680886043641D-04 0.71228007770666D-05 0.31989845200999D-04
|
|
-.41169748990146D-04 -.38279573603311D-04 -.61366869237043D-04
|
|
-.36838283513705D-04 -.38852159088170D-04 -.51266500854860D-04
|
|
0.96273767502946D-05 0.50348095532454D-04 0.35186784272434D-04
|
|
-.79453121814729D-05 -.34981448343300D-04 -.19367808729802D-04
|
|
-.27419489805859D-04 -.43099584387081D-04 -.46922822594692D-04
|
|
0.26760391059353D-04 0.29677467825070D-04 0.42070845983229D-04
|
|
0.66491992341229D-05 0.23263942768516D-04 0.14244792913442D-04
|
|
-.35907158978770D-04 -.15884009999129D-04 -.37835508725721D-04
|
|
0.28350100166705D-04 0.34048596666058D-04 0.45889213079252D-04
|
|
0.32699246718389D-04 0.49246653571245D-04 0.52494103017799D-04
|
|
0.18757892521706D-04 -.10680574001479D-04 0.23032267912895D-04
|
|
-.24015670202236D-04 -.51947903059479D-04 -.46216500291114D-04
|
|
-.86909161425291D-05 0.18063335753150D-04 -.10121503339079D-04
|
|
-.11474027688734D-04 -.59587743245540D-05 -.20507889822757D-04
|
|
-.22868435748179D-04 0.80963616255503D-05 0.22315935572391D-04
|
|
-.22194105138526D-04 -.31486271025713D-04 0.26580541438416D-04
|
|
0.57982850737612D-05 0.43367266850538D-04 0.16382452646280D-04
|
|
-.12459933128595D-04 -.24098879579640D-04 -.19139369094614D-04
|
|
-.18745406874761D-04 -.25835779344165D-04 0.21614283465621D-04
|
|
0.36776749264894D-05 0.25602838200262D-04 -.20050664335438D-04
|
|
0.44495619722995D-05 0.36085931711443D-04 0.13305943855158D-04
|
|
0.18186857385627D-04 -.12587332154159D-04 -.41663377610013D-04
|
|
0.14050519637672D-04 -.10755196402140D-04 -.34418433960221D-04
|
|
0.24789078052201D-04 -.20663522508815D-04 -.52469975165683D-04
|
|
0.42007931942248D-04 0.21124757444937D-04 0.18277560641944D-04
|
|
0.43155570400343D-04 -.28745496504916D-04 -.94233055694893D-05
|
|
-.28692176166783D-04 -.41511823297422D-04 0.39355191375730D-04
|
|
0.47125558358331D-05 0.38842883707149D-05 -.20999598145652D-04
|
|
-.88863977980185D-05 0.20362275791242D-04 0.12344504949400D-04
|
|
-.16302667253828D-04 -.19592300612219D-04 0.36645574381529D-05
|
|
0.65515603191743D-05 -.96258575803997D-04 0.58381831151337D-04
|
|
0.72995546024268D-04 -.10513794017452D-04 -.41916034542294D-04
|
|
0.50262711334120D-04 0.78159067507735D-04 0.85723923111824D-04
|
|
0.18287254139701D-04 -.40750047071247D-05 0.53009263179307D-05
|
|
0.67497837928963D-06 0.17035036653751D-07 -.56379745976593D-06
|
|
cycle = 34 UFF energy = 0.3413097026 |dE/dxyz| = 0.000084
|
|
-6.17463791422404 -5.58562707486852 -3.94475047306230 c
|
|
-5.37557510609148 -7.23689636850270 -2.91582229106371 h
|
|
-4.04910085183061 -4.52818927419897 -5.67377108253918 c
|
|
-3.35678324691456 -1.95341596024606 -5.58508454222246 n
|
|
-1.82954445747913 -1.49308694255237 -7.72278896757078 c
|
|
-1.57573919228683 -3.66315784636602 -9.02884563130763 c
|
|
-3.03887323032512 -5.72044490637336 -7.91860602880892 n
|
|
-1.54993984498226 -8.02190292573929 -7.35082064462978 c
|
|
-1.48652757445057 -9.19779055259435 -9.09329795420051 h
|
|
-2.57004313987927 -9.24411270635174 -5.97736007100405 h
|
|
-0.45997232195696 -3.88330299102294 -11.63080266599403 c
|
|
-1.47682486472270 -2.60386673612521 -12.94410885298769 h
|
|
-0.62821394814802 -5.84511345213476 -12.33966620767856 h
|
|
1.56326901440891 -3.33184677213874 -11.57279476443606 h
|
|
-1.08898375856073 0.89557232737681 -8.36182726574749 c
|
|
0.42965605382638 1.32252907164544 -10.47663005107441 o
|
|
-7.04147922639610 -3.60306255489435 -2.12300027749794 n
|
|
-5.82836775331625 -2.05183742445514 -2.11399961388046 h
|
|
-8.50882657130365 -6.45830964489162 -5.55343299330050 c
|
|
-9.01425629492131 -4.86884994599197 -6.85773315811064 h
|
|
-10.83990695436046 -7.03280723845495 -3.91267566312780 c
|
|
-10.42516857517401 -8.57207938180568 -2.54387872825570 h
|
|
-12.47670795198701 -7.60809738249837 -5.09345646101682 h
|
|
-11.43879913558049 -5.33703218076573 -2.83294617275057 h
|
|
-7.98102713690091 -8.85252117500378 -7.11976324054710 c
|
|
-7.18390852484703 -10.38027635563581 -5.92010690272099 h
|
|
-6.69009372821856 -8.46042125019687 -8.71768152068683 h
|
|
-9.74401240302828 -9.58081311094131 -8.00099102459856 h
|
|
-1.07389297599069 5.53558169167422 -7.26649809589134 c
|
|
0.94379756595800 5.30915223215450 -7.81586792167904 h
|
|
-1.12132036804297 6.80380675455135 -4.61865293217939 c
|
|
-2.51512114319008 5.73599404118536 -2.61163450126612 n
|
|
-2.63382193832196 7.57977471234564 -0.68875089261358 c
|
|
-1.36871277182511 9.64897151184951 -1.46104849921127 c
|
|
-0.41911231055609 9.38305972085525 -4.03713788629848 n
|
|
2.32653601368473 9.85257797184199 -4.31151299279381 c
|
|
2.60854688226405 11.92144213354101 -4.56209795035427 h
|
|
3.03882050327143 9.04369339143170 -6.11686731909895 h
|
|
-1.41507735701657 12.17145427295341 -0.15776197166067 c
|
|
-3.39721754609413 12.82365599544362 0.04494699066108 h
|
|
-0.35142782416374 13.59168125235953 -1.26723441851293 h
|
|
-0.55824528046987 11.98896717565883 1.74835030105970 h
|
|
-4.10900465648446 7.25043083403442 1.40344382242234 c
|
|
-4.19412550378623 9.08007990353059 3.30276643132312 o
|
|
-2.36818066025219 3.02101797723320 -7.17846749650676 n
|
|
-2.70034134145362 2.45415437905268 -5.32134444603545 h
|
|
-2.45957506675254 7.23182087855072 -9.26622413240339 c
|
|
-4.34797834096104 7.75013618681274 -8.46102180119094 h
|
|
-2.91977930152034 5.84475926285961 -11.77980103239796 c
|
|
-3.95192703911717 7.06359994312561 -13.14093194979814 h
|
|
-4.09064251579865 4.12817966030730 -11.49127591371072 h
|
|
-1.09965648048164 5.25741343526924 -12.64961690814342 h
|
|
-0.99201987774690 9.66033257549603 -9.90955367460339 c
|
|
0.99592898981478 9.22748760773055 -10.42833776614220 h
|
|
-1.02674469204510 11.02481643119531 -8.32482578187814 h
|
|
-1.87538702593112 10.66870503089404 -11.52752959071828 h
|
|
-7.07105269081627 4.40377667001965 3.83128594564563 c
|
|
-5.85723727071618 5.05910775766059 5.41882254198279 h
|
|
-7.14336363349313 1.46976137206769 3.92967611177869 c
|
|
-6.61157827052099 0.01306031173641 1.75933141004752 n
|
|
-7.33102133146998 -2.49195684845425 2.31985310548122 c
|
|
-8.24590383752470 -2.57076041269277 4.69324186749361 c
|
|
-8.33375413236356 -0.06964812721554 5.85294224902229 n
|
|
-7.06665434891565 0.10529279940641 8.34196362771740 c
|
|
-8.45124102289898 -0.47548407814640 9.81468227371956 h
|
|
-6.65968486152836 2.11037268761022 8.82589705300645 h
|
|
-9.61710126447270 -4.77975332004129 5.83563712124286 c
|
|
-11.24027752953880 -5.30905785878989 4.61875193260376 h
|
|
-10.33656385173621 -4.29505229614902 7.74008307626629 h
|
|
-8.31034198894186 -6.41518805632768 5.97583711714526 h
|
|
-7.33306748689402 -4.33172858950344 0.51193653766877 c
|
|
-7.89711729531907 -6.83752429059781 1.11716656085679 o
|
|
-6.02114063742438 5.27584159075655 1.35304789950386 n
|
|
-5.18667342152934 3.78414043996008 0.37353535057308 h
|
|
-9.79806914610575 5.52660068832724 4.14035178454967 c
|
|
-11.05141037730211 4.54711014685526 2.74285173414446 h
|
|
-9.90245881322693 8.37620074420383 3.57583677778281 c
|
|
-11.86018194694112 9.11215534746919 3.74828448213499 h
|
|
-9.27232384303388 8.78075271539469 1.61619106284475 h
|
|
-8.66566371640519 9.44348743407067 4.89698499257755 h
|
|
-10.88055315176107 5.16549571296069 6.81646211639266 c
|
|
-9.53733182948502 5.85659777186663 8.27460808399139 h
|
|
-11.36279095261639 3.16500160109297 7.19093689239117 h
|
|
-12.68190598793243 6.22212947085898 7.04871282644582 h
|
|
-4.66612624532407 -1.43710335522382 8.63717915408867 c
|
|
-2.38424714209337 -0.45637454696281 7.93527950780286 c
|
|
-4.75196641969484 -3.71538425265212 9.85987610441152 c
|
|
-0.23581423156532 -1.69471356729732 8.60167736744281 c
|
|
-2.28380204383670 1.34699657140400 6.95425988918062 h
|
|
-2.58863738024509 -4.96711593571894 10.43218654185435 c
|
|
-6.54463145835487 -4.51367441283572 10.46032733771125 h
|
|
2.10241192890644 -0.82574773003805 8.27675354033692 c
|
|
-0.35055515936191 -3.91403979626211 9.82591093734543 c
|
|
-2.64049300014195 -6.74996361129559 11.44597359012877 h
|
|
3.86459208016015 -2.31421764911356 9.30239417616641 c
|
|
2.54198619850764 0.95082376965711 7.34516492016774 h
|
|
6.62709226580317 -1.71563763194587 9.30926620112212 c
|
|
6.89850385989714 0.27272970902489 9.93162400262794 h
|
|
7.58176238646222 -2.93143527978496 10.73063696443696 h
|
|
1.12289124725670 -7.58318087101767 -6.40453629475259 c
|
|
1.58149959763060 -7.21985929822487 -3.89017356436915 c
|
|
3.11207162292562 -7.81380916426836 -8.04243584966480 c
|
|
4.00717203674569 -7.24896734577616 -3.04824571526480 c
|
|
0.02304865620112 -7.01988347615935 -2.56416316556108 h
|
|
5.52449321088173 -7.75138845206366 -7.17626774375298 c
|
|
2.78754366602605 -8.12822591716066 -10.04436750573461 h
|
|
4.70725494229588 -7.18453177792214 -0.63303325325784 c
|
|
5.93682441100893 -7.50810652241492 -4.67510354807889 c
|
|
7.10960747895403 -7.98350027468193 -8.45764610568911 h
|
|
7.19604042700725 -7.46272151328808 -0.31478153365892 c
|
|
3.39075929871237 -7.00562335489926 0.93294463838157 h
|
|
3.97517827934091 8.92395014820681 -2.15519234096087 c
|
|
4.85273596460926 6.49672310532098 -2.12720638465594 c
|
|
4.79760940187880 10.59711089423753 -0.36171677694742 c
|
|
6.63911840877501 5.83577755824022 -0.40560932942112 c
|
|
4.21027891713410 5.13989732296013 -3.53126445203058 h
|
|
6.52049694833149 9.87760479483315 1.39579191159040 c
|
|
4.14235863728121 12.54188021739285 -0.36709894895996 h
|
|
7.83919089618172 3.62629106727081 -0.33351131435436 c
|
|
7.44822548240037 7.50688423107307 1.32351995649845 c
|
|
7.21785578095345 11.20791451808345 2.79294627653498 h
|
|
9.66229682175059 3.54556676968151 1.41094475792142 c
|
|
7.44059749242738 2.06823679116055 -1.61108721728447 h
|
|
11.37621525409492 1.33210702857116 1.80069012847411 c
|
|
8.46052212606818 -7.58698384135398 2.20983961781476 c
|
|
7.77378417188430 -2.20471201864405 6.74720103542214 c
|
|
7.61535866363282 -4.54026981925516 5.68796004193570 c
|
|
8.99359535538428 -0.32884003483011 5.49240967850216 c
|
|
8.63992033893252 -4.99564824091673 3.38050060854714 c
|
|
6.64901454564850 -6.04698539061335 6.69735788424351 h
|
|
10.02639151075271 -0.76362925822077 3.18037991101954 c
|
|
9.13958471503320 1.54180161810817 6.33132585705118 h
|
|
9.85603066879239 -3.10246505198989 2.14024963790960 c
|
|
10.68591874341882 -3.46912052650545 0.29585148750645 h
|
|
12.12026829949210 0.70480992581351 -0.06117800748992 h
|
|
13.02978535818376 1.94808493939060 2.93877606180655 h
|
|
10.39661139240681 -8.36106639131299 1.96069052363758 h
|
|
7.41886687859925 -8.94001377897210 3.43367243361313 h
|
|
2.31282322755737 0.04870252913766 -2.30692036451489 cl
|
|
0.65529618525213 2.25233196140173 2.41594432442559 cl
|
|
-0.29182487469338 -3.02932062208279 1.38683327396822 cl
|
|
2.66877216134398 -5.18506909524468 10.70564621693723 s
|
|
8.99021920109711 -7.67983541728323 -3.20827075340244 s
|
|
9.93006162874618 6.35532234691837 3.32857355258166 s
|
|
1.89366626436237 -0.51464553426872 0.97431105435601 c
|
|
3.73544292253534 -1.01544044152058 1.85170381350308 h
|
|
0.12392528917399D-05 -.25764078261509D-05 0.39045652634606D-06
|
|
0.39489718314380D-06 -.88333305319957D-06 0.22359990985876D-06
|
|
0.55467410273522D-06 0.15148244500129D-05 0.17037140484454D-05
|
|
-.31447429917031D-05 0.20253254108222D-06 0.45502889922732D-05
|
|
0.42753361833244D-06 0.61523263018404D-06 -.26883938295745D-07
|
|
0.41297030810034D-06 0.13222317346563D-06 0.13845410533318D-05
|
|
-.15367939624209D-05 -.36869005018940D-06 -.15456274195978D-05
|
|
-.54989922941005D-06 -.72771846324657D-06 0.69873811164048D-06
|
|
-.29662518387070D-06 -.15207880587733D-06 0.19803725272670D-07
|
|
-.13663563971281D-05 -.44931141730717D-06 0.34785316963970D-06
|
|
-.53878483738832D-07 -.36213244135794D-05 -.32774665986861D-05
|
|
-.18315761223036D-05 0.23011654677806D-05 -.35222882680752D-05
|
|
-.23799557068900D-06 -.29543581726488D-07 -.26850411554921D-06
|
|
0.52556353314785D-05 0.11156673730532D-05 0.42718173927305D-06
|
|
-.60491769146508D-06 -.44341516354109D-06 0.16693516384187D-05
|
|
0.24302998694562D-05 0.72897864734171D-06 -.34602234110009D-05
|
|
-.20359646525560D-06 0.24337133749393D-05 -.67988224157383D-06
|
|
0.26755817091409D-06 0.36495122371530D-06 -.30332080392357D-07
|
|
0.11370487322849D-04 0.53672078859335D-05 0.31724276610539D-05
|
|
-.45265736995423D-05 0.15270252775137D-04 -.99571417381530D-05
|
|
-.14699163895847D-04 0.63692750904926D-06 0.19835933874285D-05
|
|
0.37332973219214D-05 -.13162985382414D-04 0.11223564595534D-04
|
|
-.35391954080252D-05 0.11019184702840D-05 0.48197145570542D-06
|
|
-.67498338760160D-05 0.85105027381631D-05 0.65635563768382D-05
|
|
-.60600232068949D-05 -.52548825150429D-05 -.61478799963146D-05
|
|
0.86971501501825D-05 -.14543365460503D-04 0.86882761303287D-05
|
|
0.10532276971330D-04 0.28034928668854D-05 -.15272784724609D-04
|
|
-.80819606999276D-06 -.20287815629697D-06 -.15012135297120D-05
|
|
0.19787524194067D-05 0.57470249414296D-06 -.75694611595318D-06
|
|
0.72161346591923D-06 0.15878074619998D-06 -.15703618471238D-06
|
|
-.30435242891652D-07 -.25995070772131D-05 0.48851142334043D-06
|
|
-.76290699615821D-06 -.53773009094426D-05 -.37122556951840D-05
|
|
-.33764891743714D-06 -.33731508390994D-06 0.90077140925795D-06
|
|
0.87344422131468D-06 -.20302755414374D-05 -.37227802928499D-06
|
|
-.16335301674168D-05 0.15662527852433D-05 -.14194949122134D-05
|
|
0.79010309852211D-06 -.67802266730534D-06 -.11360429915665D-05
|
|
0.26980755791233D-07 0.58153335286029D-07 -.43517811537618D-06
|
|
-.25566663379961D-06 -.30673636944369D-06 -.12583549485557D-05
|
|
0.22834639534040D-05 0.58080381107797D-05 -.22404326247482D-05
|
|
-.58494151809693D-05 0.31609030927816D-05 0.10194763306126D-05
|
|
-.27736449990056D-06 0.21515263664544D-06 -.22976837544103D-06
|
|
0.35952668733653D-05 -.85975386322683D-06 0.65529752652940D-05
|
|
0.82571587903377D-06 -.12993258044721D-05 -.12753575553988D-05
|
|
-.61817842108691D-07 0.37322506089954D-05 0.35507780174905D-05
|
|
-.12411748522770D-05 -.46909228598949D-06 0.73072675720336D-06
|
|
-.10234258033539D-07 -.32129619849378D-06 -.30193705889816D-06
|
|
0.30707184546962D-05 -.39368132102600D-05 0.82498564921231D-05
|
|
-.12736132108387D-04 0.20291047147137D-05 0.56112819753099D-05
|
|
-.63845523425979D-05 -.21545465380752D-05 -.82338076765922D-05
|
|
-.19586131320003D-05 -.75150969029158D-06 -.14438195622566D-05
|
|
-.56898168663295D-05 -.75537703558395D-05 -.11220685584596D-05
|
|
0.11327657166567D-04 -.34321210592658D-05 -.53302027500514D-05
|
|
-.16434098631269D-05 0.61872885750726D-05 -.51599557271417D-05
|
|
0.13947139065275D-04 -.12030018090547D-05 -.27954443824386D-05
|
|
-.65181730049952D-06 0.10076231178143D-04 0.95264478117785D-05
|
|
-.49921200628191D-06 0.11152015386890D-05 -.15362244952342D-06
|
|
0.93435637585344D-06 0.59835297238311D-06 0.28592340841265D-05
|
|
0.33637502705369D-06 0.13188827867783D-06 0.95949423811514D-06
|
|
0.23243354961587D-05 0.56349108751792D-06 -.20847090274055D-05
|
|
0.23361932508055D-05 0.70018181431111D-05 -.35502899327723D-05
|
|
0.36626092977899D-06 -.79168874047696D-06 -.68185398427411D-06
|
|
0.20315967411991D-05 0.12334439470731D-05 -.36739601597348D-06
|
|
-.28295030654072D-05 0.44475364126918D-06 -.81002623603742D-07
|
|
0.65012567818088D-06 0.15749847838555D-05 0.63470779863377D-06
|
|
-.18639118203845D-06 0.40098853635258D-06 0.17766988991148D-06
|
|
-.49857626541277D-06 0.14900505622708D-05 -.18300027598146D-06
|
|
-.37780983580012D-05 0.25025458610263D-06 0.65324591972540D-05
|
|
-.67896908222781D-05 -.31128487348905D-05 -.38424396796995D-05
|
|
-.42400790152121D-06 0.37866870591624D-06 0.38980025475464D-07
|
|
0.61012709619991D-05 -.67370477116609D-05 0.10054474123958D-05
|
|
0.65180158928378D-06 0.18001622804196D-05 0.29242660342384D-06
|
|
-.13715228706984D-05 -.60450047645930D-05 0.18839635051735D-05
|
|
-.41362751595396D-06 -.89530171113773D-06 -.20739424180275D-05
|
|
0.15463839116511D-06 0.25798095649462D-06 -.16441402816673D-06
|
|
0.10361419556450D-04 -.80697791977466D-05 -.23253409228142D-05
|
|
-.10254404141132D-04 -.85591108462969D-05 -.14316021261463D-04
|
|
-.65837835233393D-05 0.11534098320445D-04 -.64662215093343D-05
|
|
-.16980641837537D-05 0.23540017800677D-05 -.23633190741305D-05
|
|
0.21060734648265D-05 0.53297644222491D-05 -.11334746652695D-04
|
|
0.10500644343229D-04 0.88206472929581D-05 0.11417900823664D-04
|
|
-.10056604852526D-04 0.29097524223170D-05 0.45512287985914D-05
|
|
0.11715018185086D-04 0.47065192680690D-05 0.15397022044712D-04
|
|
-.63975338865686D-05 -.17721606635755D-04 0.41048666479647D-05
|
|
-.16762012854834D-05 -.51840966565205D-06 0.35077282687290D-06
|
|
-.12129643970561D-05 0.49422465999401D-05 -.28634436285355D-05
|
|
-.11448164687272D-05 0.42662949809917D-05 -.27651137399379D-05
|
|
-.12338941384273D-05 -.36016305016976D-05 0.19827357737713D-05
|
|
0.10037181406864D-05 0.20445832748420D-05 -.14131381460214D-05
|
|
-.19863382144214D-06 0.42232873527320D-05 -.25370406569127D-05
|
|
0.87563923565563D-06 -.34986957167245D-05 0.20395358545060D-05
|
|
-.42420632406551D-06 -.14621524601710D-05 0.10370307696802D-05
|
|
-.16697459273550D-05 0.27491889633709D-05 -.20086861750987D-05
|
|
0.63304041823605D-06 -.39118011614927D-05 0.22737428472293D-05
|
|
0.22554713032128D-06 -.45936149738336D-05 0.29287616550812D-05
|
|
0.17721042403655D-05 -.13836208881521D-05 0.40770978403164D-06
|
|
0.44727472353964D-06 0.43404713414843D-05 -.26621000011410D-05
|
|
-.16290798364414D-05 0.15443709916147D-06 0.55066442457773D-06
|
|
0.90029979950604D-06 0.42633738742577D-05 0.14391799222209D-05
|
|
0.11694494285796D-05 -.16912339124312D-05 0.30387466084723D-05
|
|
-.35051745308022D-05 0.27314679248994D-06 0.13210799422765D-05
|
|
-.32540512508946D-05 0.51817026328372D-06 0.11495707368862D-05
|
|
0.10308304905185D-05 -.26268653747117D-06 -.22828236169085D-05
|
|
-.70937278248095D-06 0.34196159275649D-06 0.13240773189207D-05
|
|
-.25594151784777D-05 0.38665266538664D-06 0.16691868909495D-05
|
|
0.26519660127498D-05 -.25797906465482D-06 -.95063489748555D-06
|
|
0.57587506981986D-06 -.22194364644875D-06 -.89660420746309D-06
|
|
-.25193052495359D-05 0.48638196859939D-06 0.45163129486577D-06
|
|
0.26213662856679D-05 -.29167421418933D-06 -.13106352834907D-05
|
|
0.28020381992214D-05 -.51805987968061D-06 -.18053339715506D-05
|
|
0.19648503927591D-05 0.43155479180273D-06 0.24787291780446D-07
|
|
-.24519800590310D-05 0.47648137601849D-06 0.22194656538030D-05
|
|
-.27981076490867D-05 -.26319662579030D-05 -.42819457901751D-05
|
|
-.25775297696776D-05 -.27795653813950D-05 -.36483105125741D-05
|
|
0.69391344720241D-06 0.35695298497727D-05 0.24650416792742D-05
|
|
-.56610104588394D-06 -.24518716945333D-05 -.13743905443902D-05
|
|
-.19433030800841D-05 -.30979818583789D-05 -.33731747976363D-05
|
|
0.19143834100822D-05 0.21461456707803D-05 0.30205440417191D-05
|
|
0.43144803350708D-06 0.16320363760953D-05 0.10019317378640D-05
|
|
-.24811594792290D-05 -.11898592404166D-05 -.26671026598513D-05
|
|
0.20286109949335D-05 0.24557000603435D-05 0.32980684884254D-05
|
|
0.23135475631107D-05 0.34919597049485D-05 0.37140716047514D-05
|
|
0.12288556505940D-05 -.70003522556134D-06 0.16133438501137D-05
|
|
-.17044530711092D-05 -.37874273429504D-05 -.33510443813342D-05
|
|
-.58621465383747D-06 0.13814579568106D-05 -.79201223154608D-06
|
|
-.85951453684388D-06 -.47409131422439D-06 -.16123303418137D-05
|
|
-.17430791587120D-05 0.61933567279287D-06 0.17243335880524D-05
|
|
-.17029951563246D-05 -.24253161189464D-05 0.20241235729765D-05
|
|
0.44191866833612D-06 0.33338825226999D-05 0.12624092828973D-05
|
|
-.95305164007945D-06 -.18654108986648D-05 -.14782476471914D-05
|
|
-.14398860298125D-05 -.19936300593381D-05 0.16559977811629D-05
|
|
0.31010667333573D-06 0.19650929480013D-05 -.15411902752956D-05
|
|
0.34152518556003D-06 0.27831671368828D-05 0.10306434975766D-05
|
|
0.14036821349232D-05 -.94841314226440D-06 -.32102992811458D-05
|
|
0.10783867830365D-05 -.83037551368271D-06 -.26561952591920D-05
|
|
0.18872393211847D-05 -.15547457114503D-05 -.39330190159341D-05
|
|
0.31238500636491D-05 0.15968854307053D-05 0.13508449707663D-05
|
|
0.33052256685629D-05 -.21892318137779D-05 -.72744946118736D-06
|
|
-.21859832200453D-05 -.31946489080278D-05 0.29994916005602D-05
|
|
0.29630664145712D-06 0.25558201981776D-06 -.13071127580920D-05
|
|
-.62137587331437D-06 0.13499144768666D-05 0.81464804730798D-06
|
|
-.10966464569635D-05 -.12765332310578D-05 0.23948865537804D-06
|
|
0.32478138814355D-06 -.74836745865948D-05 0.45195635288546D-05
|
|
0.50480124627831D-05 -.68311836761326D-06 -.28057226276975D-05
|
|
0.35236431811317D-05 0.56602215652351D-05 0.61281623815249D-05
|
|
0.12016632646526D-05 -.26308152570841D-06 0.27142857553437D-06
|
|
0.65068413898238D-07 -.92253498003769D-08 -.43930462330569D-07
|
|
cycle = 35 UFF energy = 0.3413096481 |dE/dxyz| = 0.000001
|
|
-6.17450386911507 -5.58557583823049 -3.94421891295055 c
|
|
-5.37571330909422 -7.23683028003771 -2.91505183123218 h
|
|
-4.04863525714973 -4.52850765418929 -5.67302577393944 c
|
|
-3.35605899515679 -1.95379849956109 -5.58438754880690 n
|
|
-1.82948819842778 -1.49344984142835 -7.72254853176926 c
|
|
-1.57617417715011 -3.66348744950353 -9.02874491196820 c
|
|
-3.03899411044501 -5.72076957235011 -7.91810773531891 n
|
|
-1.54974171004901 -8.02207723822759 -7.35053751789029 c
|
|
-1.48637145363708 -9.19794358935807 -9.09303126364927 h
|
|
-2.56957552941131 -9.24439079323611 -5.97695305012558 h
|
|
-0.46135685594217 -3.88358794059518 -11.63109226900920 c
|
|
-1.47879098216869 -2.60424759839345 -12.94401718195802 h
|
|
-0.62970431771919 -5.84542508764214 -12.33985986144766 h
|
|
1.56184874474059 -3.33198836993509 -11.57385902460734 h
|
|
-1.08916590886080 0.89520759426626 -8.36185602079668 c
|
|
0.42890606192084 1.32209824971542 -10.47706687254933 o
|
|
-7.04138754231296 -3.60281594423610 -2.12270997586511 n
|
|
-5.82812784552051 -2.05171069902353 -2.11362425024099 h
|
|
-8.50844993151659 -6.45820664898625 -5.55332147267363 c
|
|
-9.01248927984365 -4.86949675859403 -6.85897665191471 h
|
|
-10.84062748168735 -7.03038329483838 -3.91343745075036 c
|
|
-10.42747311937623 -8.56902052420312 -2.54354243134933 h
|
|
-12.47712096041784 -7.60550897730954 -5.09471438288948 h
|
|
-11.43909121704211 -5.33363388377888 -2.83507670735994 h
|
|
-7.98105935973799 -8.85374484348788 -7.11765296468694 c
|
|
-7.18542643155167 -10.38101283469402 -5.91648361030170 h
|
|
-6.68901673031680 -8.46347514225014 -8.71502806966792 h
|
|
-9.74392226786198 -9.58174588865847 -7.99935966822132 h
|
|
-1.07366508120475 5.53514242961626 -7.26649129758512 c
|
|
0.94396250053720 5.30851101917384 -7.81601668450272 h
|
|
-1.12069726951493 6.80338478179062 -4.61866290684007 c
|
|
-2.51430457763537 5.73563501772450 -2.61147110078719 n
|
|
-2.63362078855278 7.57980298771721 -0.68901449543948 c
|
|
-1.36891922284058 9.64911106257150 -1.46165403608317 c
|
|
-0.41894791754641 9.38284213747494 -4.03755516331971 n
|
|
2.32671708756668 9.85252670215799 -4.31148535336689 c
|
|
2.60868702621185 11.92140537145366 -4.56199872304160 h
|
|
3.03930835342275 9.04365447206348 -6.11673324498681 h
|
|
-1.41612376888264 12.17190357323790 -0.15905159605726 c
|
|
-3.39843613013605 12.82372399417635 0.04296908802531 h
|
|
-0.35247067992107 13.59205557461860 -1.26861889115048 h
|
|
-0.55975836965568 11.99011817932971 1.74730973498391 h
|
|
-4.10901178272558 7.25066743670500 1.40306140004009 c
|
|
-4.19461553125880 9.08070507541248 3.30197066518997 o
|
|
-2.36816713212800 3.02069687163634 -7.17836121042620 n
|
|
-2.70033544852361 2.45387585405162 -5.32122957059389 h
|
|
-2.45931488827717 7.23165084298590 -9.26604035570719 c
|
|
-4.34702673422217 7.75124639190399 -8.46015983444066 h
|
|
-2.92149775886440 5.84438924919788 -11.77908677313399 c
|
|
-3.95369629564318 7.06352730478122 -13.13990708110420 h
|
|
-4.09306673110638 4.12848171216879 -11.48964689485225 h
|
|
-1.10215769019037 5.25599162494463 -12.64971943902412 h
|
|
-0.99065420450847 9.65912524746085 -9.91056216030865 c
|
|
0.99673854898534 9.22497170306720 -10.43022099006464 h
|
|
-1.02373426466051 11.02388663715709 -8.32611039983068 h
|
|
-1.87420118765350 10.66771828053384 -11.52830073222799 h
|
|
-7.07053551981821 4.40392939216704 3.83129187422171 c
|
|
-5.85662245814791 5.05953016070558 5.41864599312151 h
|
|
-7.14253882278960 1.46993555419699 3.93005593711007 c
|
|
-6.61057906960486 0.01305031453317 1.75987617172369 n
|
|
-7.33098134993213 -2.49172002625113 2.32017393393313 c
|
|
-8.24638540369751 -2.57025944238898 4.69335972783724 c
|
|
-8.33360766264620 -0.06916963031881 5.85312548184741 n
|
|
-7.06645284792467 0.10520161691977 8.34215840594764 c
|
|
-8.45103379256154 -0.47571008631107 9.81482958831375 h
|
|
-6.65926937770631 2.11017926022026 8.82638121966184 h
|
|
-9.61870218317430 -4.77872280548126 5.83536358039851 c
|
|
-11.24200967266088 -5.30706669717908 4.61828433375842 h
|
|
-10.33806290971797 -4.29393401873599 7.73982668376906 h
|
|
-8.31277520099486 -6.41479187464838 5.97546211763966 h
|
|
-7.33343751209199 -4.33141896648456 0.51219130208249 c
|
|
-7.89836820880603 -6.83702964614963 1.11729998932633 o
|
|
-6.02090155425429 5.27583724534201 1.35288435741232 n
|
|
-5.18635806390566 3.78413696977593 0.37344189295866 h
|
|
-9.79770575514000 5.52637869797077 4.14060277100525 c
|
|
-11.05145168403357 4.54538198942499 2.74461734168778 h
|
|
-9.90330463140393 8.37538716640856 3.57367912656286 c
|
|
-11.86122707319068 9.11077221439310 3.74622431047355 h
|
|
-9.27400997468525 8.77845724914527 1.61350038964679 h
|
|
-8.66648977656710 9.44423189620547 4.89345007786018 h
|
|
-10.87874825998974 5.16731151628749 6.81750313057477 c
|
|
-9.53507501526637 5.86019946910374 8.27430485751208 h
|
|
-11.36000243193237 3.16704690458755 7.19404136077014 h
|
|
-12.68036462453168 6.22350501066643 7.04969680348659 h
|
|
-4.66606777034039 -1.43749889031521 8.63699627743033 c
|
|
-2.38406677203124 -0.45674359610831 7.93554796792357 c
|
|
-4.75218227919082 -3.71623421946986 9.85878075125029 c
|
|
-0.23578397907476 -1.69556234659582 8.60149088817651 c
|
|
-2.28340341972033 1.34697895228798 6.95523254128774 h
|
|
-2.58899783793241 -4.96841268211500 10.43064005571969 c
|
|
-6.54495187777558 -4.51457205387415 10.45883998718600 h
|
|
2.10253519114329 -0.82670895039365 8.27696651215070 c
|
|
-0.35078683996938 -3.91534304821625 9.82483161324771 c
|
|
-2.64106839385943 -6.75164922633323 11.44369663939827 h
|
|
3.86453537520622 -2.31573541160091 9.30207283229258 c
|
|
2.54230539045567 0.95017880667541 7.34610507525133 h
|
|
6.62706351589434 -1.71732467874846 9.30945540939536 c
|
|
6.89853957149483 0.27078571156370 9.93255398189887 h
|
|
7.58150005637101 -2.93367639096374 10.73049249537681 h
|
|
1.12314914273995 -7.58303025155367 -6.40455978274516 c
|
|
1.58204362170033 -7.21994560348875 -3.89021928403730 c
|
|
3.11213314454161 -7.81298034594378 -8.04277247711870 c
|
|
4.00783402664446 -7.24859079177026 -3.04864404729593 c
|
|
0.02374836617675 -7.02049643484590 -2.56396301794052 h
|
|
5.52466009093403 -7.75010246250898 -7.17694322652544 c
|
|
2.78737896858234 -8.12718565390549 -10.04469745570996 h
|
|
4.70824475142665 -7.18433442211169 -0.63352600932769 c
|
|
5.93730181536851 -7.50704761195421 -4.67580868942222 c
|
|
7.10963344714238 -7.98165774732386 -8.45857935858609 h
|
|
7.19712803821746 -7.46199617215416 -0.31566312321936 c
|
|
3.39193303502899 -7.00598285876091 0.93265816014647 h
|
|
3.97502322126290 8.92396261091534 -2.15487401620945 c
|
|
4.85301259172956 6.49689722908630 -2.12693249008706 c
|
|
4.79660373845227 10.59702364898030 -0.36094654384377 c
|
|
6.63897015782931 5.83603135019468 -0.40488047599497 c
|
|
4.21121861479978 5.14014459067987 -3.53133987535069 h
|
|
6.51906669571825 9.87758100082536 1.39699678239800 c
|
|
4.14098966251222 12.54166488713489 -0.36627410323139 h
|
|
7.83941626509175 3.62675525330097 -0.33271488276556 c
|
|
7.44723371752905 7.50703481551666 1.32471123233010 c
|
|
7.21573846393210 11.20781471594775 2.79454007544848 h
|
|
9.66200090311905 3.54611319158188 1.41226862073957 c
|
|
7.44151129409880 2.06882461734855 -1.61063107595655 h
|
|
11.37633494225236 1.33299832905792 1.80208759306741 c
|
|
8.46196178353963 -7.58657581747457 2.20875644337524 c
|
|
7.77400324179353 -2.20556081115575 6.74736292525637 c
|
|
7.61599272318058 -4.54086156028250 5.68752786461891 c
|
|
8.99361399018607 -0.32919533224773 5.49313422185256 c
|
|
8.64083256967878 -4.99551726268647 3.38006085252504 c
|
|
6.64977197151260 -6.04795470920316 6.69646437685527 h
|
|
10.02667825938862 -0.76326372867724 3.18110291871655 c
|
|
9.13924290090686 1.54126002161729 6.33250907447866 h
|
|
9.85673204630833 -3.10185129052874 2.14036941046900 c
|
|
10.68679653969297 -3.46792974830659 0.29594355299275 h
|
|
12.12100839826524 0.70617782978273 -0.05967557452157 h
|
|
13.02946877662665 1.94917931339563 2.94067616534578 h
|
|
10.39821088463826 -8.36008275126602 1.95916585878200 h
|
|
7.42083770764993 -8.94019376009112 3.43236279695130 h
|
|
2.31347098886889 0.04918389559234 -2.30648592954970 cl
|
|
0.65544380027643 2.25187977700338 2.41665987916890 cl
|
|
-0.29098698644240 -3.02973970719663 1.38666476146878 cl
|
|
2.66839329222996 -5.18701161864965 10.70412980585306 s
|
|
8.99093876898668 -7.67824788694586 -3.20942762242815 s
|
|
9.92864529259392 6.35562529173704 3.33036880987647 s
|
|
1.89420455563517 -0.51472284708527 0.97463822048948 c
|
|
3.73599731871707 -1.01543256734898 1.85204256437532 h
|
|
0.22357690423385D-07 -.37761324321325D-07 0.10642434713159D-07
|
|
0.36383092546751D-08 -.11398739736295D-07 0.40775290443504D-08
|
|
0.88339078231289D-08 0.19521336667847D-07 0.17520973779114D-07
|
|
-.34157319670088D-07 0.76301437566074D-09 0.49670161697470D-07
|
|
0.55605274842073D-08 0.60920468059273D-08 -.21337252848375D-08
|
|
0.94317895056459D-08 0.20915221141037D-08 0.55741020580724D-08
|
|
-.13408077426900D-07 0.18293037512562D-08 -.17719457876518D-07
|
|
-.71272817007924D-08 -.97496782943296D-08 0.77035922481318D-08
|
|
-.29399577242288D-08 -.18454165899128D-08 0.53953746663807D-09
|
|
-.22009505844578D-07 -.61911391150739D-08 0.17876954808924D-08
|
|
0.12530977639813D-08 -.29434959423286D-07 -.32506644451343D-07
|
|
-.16169536780673D-07 0.16556890439322D-07 -.27437904228793D-07
|
|
-.13940134527432D-08 -.45337958265936D-09 -.36699374845699D-08
|
|
0.43321615921869D-07 0.86965224719933D-08 0.22472909515280D-08
|
|
-.61812147775177D-08 -.50725906638376D-08 0.17430145362305D-07
|
|
0.24417951389994D-07 0.83955553071001D-08 -.36774334932950D-07
|
|
0.27294091379387D-08 0.33142103407672D-07 -.10107534779876D-07
|
|
0.23173880905046D-08 0.35852342143881D-08 0.29369138815783D-09
|
|
0.18293216562155D-06 0.85080986372546D-07 0.50354200445918D-07
|
|
-.72991953238593D-07 0.25274463774527D-06 -.16700584849878D-06
|
|
-.24336892174117D-06 0.96822775421681D-08 0.22882731355874D-07
|
|
0.60105858979198D-07 -.22264174995906D-06 0.19130047156196D-06
|
|
-.54937175762684D-07 0.19334790102506D-07 0.52428672790128D-08
|
|
-.11530057296122D-06 0.14882567813737D-06 0.11530075047326D-06
|
|
-.11495035751236D-06 -.72971283407105D-07 -.91751276878568D-07
|
|
0.15917492303316D-06 -.26188759512219D-06 0.16031696839702D-06
|
|
0.19546118566231D-06 0.49852585423484D-07 -.27389984194894D-06
|
|
-.26757284138524D-07 -.11652876179860D-08 -.23411807097181D-07
|
|
0.24991698484947D-07 0.42336085215824D-08 -.73792777750312D-08
|
|
0.68762008450127D-08 0.10609804806906D-08 -.25190070763342D-08
|
|
-.10031050533938D-08 -.27945658071806D-07 0.45461598731139D-08
|
|
-.64077826317580D-08 -.53479413693065D-07 -.38688429684707D-07
|
|
-.30565573179854D-08 -.21085416136084D-09 0.10801870276134D-07
|
|
0.70923173089505D-08 -.86472796830765D-08 0.59067619136670D-08
|
|
-.18167422970506D-07 0.13791307352043D-07 -.99599110960102D-08
|
|
0.90045049420053D-08 -.60746518896907D-08 -.11986617076473D-07
|
|
0.55948959328257D-09 0.47152240515965D-09 -.41762967824588D-08
|
|
-.42305013088760D-08 -.22454965635526D-08 -.15653917604777D-07
|
|
0.15409675690892D-07 0.49137812476504D-07 -.12561120151800D-07
|
|
-.41055550887168D-07 0.22711713913316D-07 0.42161977096883D-08
|
|
-.25364742418554D-08 0.32341278630995D-08 -.59147476414551D-09
|
|
0.26161988493660D-07 -.46384433041193D-08 0.48013832531037D-07
|
|
0.11677872501631D-07 -.10298567100508D-07 -.11995233161796D-07
|
|
-.31990722392634D-08 0.37673956574129D-07 0.32894541488486D-07
|
|
-.12353428253866D-07 -.44622599304294D-08 0.10289026265589D-07
|
|
0.40189422753287D-10 -.22310985559320D-08 -.25725374957976D-08
|
|
0.39344848013654D-07 -.51412274429280D-07 0.10680750838930D-06
|
|
-.16715131934467D-06 0.27150230656479D-07 0.75473519693049D-07
|
|
-.85266188609251D-07 -.23233657091081D-07 -.10867237133560D-06
|
|
-.25373411012794D-07 -.92820287277805D-08 -.17328970772041D-07
|
|
-.77872999048403D-07 -.10441203958692D-06 -.14492440790839D-07
|
|
0.15110506955266D-06 -.46638103424855D-07 -.72806411038025D-07
|
|
-.29292860211284D-07 0.74076789568952D-07 -.72411261382692D-07
|
|
0.19893335920794D-06 -.18351716076259D-07 -.38780749103798D-07
|
|
-.70714643762107D-08 0.14271947962516D-06 0.13700130691030D-06
|
|
-.10846022420880D-07 0.12599626138638D-07 -.63630745567947D-08
|
|
0.21853652009571D-07 0.93132798732059D-08 0.42526335975118D-07
|
|
0.39322218082312D-08 0.36270828061933D-08 0.11497108482020D-07
|
|
0.28004495145799D-07 0.68487359353869D-08 -.26775912942637D-07
|
|
0.27240152294960D-07 0.83953948728102D-07 -.38553576993018D-07
|
|
0.24033504923064D-08 -.12532362094294D-07 -.54622786359294D-08
|
|
0.15924693809715D-07 -.28498062696121D-08 0.24371375100999D-09
|
|
-.27976813465772D-07 -.42944525307025D-08 -.92335999021641D-08
|
|
0.77176037370139D-08 0.20274354790127D-07 0.10011894249618D-07
|
|
-.17743441764690D-08 0.44305048985199D-08 0.30759461464120D-08
|
|
-.11747000578781D-07 0.21605942658326D-07 -.28863225334170D-08
|
|
-.37412784211150D-07 -.57400668482688D-08 0.60065668576381D-07
|
|
-.58911877819163D-07 -.23215495514821D-07 -.31377844999006D-07
|
|
-.41394621428317D-08 0.10876324883872D-08 -.15858063330844D-09
|
|
0.50698959657948D-07 -.59312585663897D-07 0.96049249117839D-08
|
|
0.80944061414505D-08 0.21152062269222D-07 0.54955798867769D-08
|
|
-.17083797810538D-07 -.69890311982181D-07 0.21507046953556D-07
|
|
-.43438710312137D-08 -.15512276023866D-07 -.26336413128192D-07
|
|
0.22152177766286D-08 0.31099148645295D-08 -.22912570358277D-08
|
|
0.17550251732524D-06 -.13183260204019D-06 -.41082391977117D-07
|
|
-.17781042343648D-06 -.15117117600628D-06 -.24740773720378D-06
|
|
-.12149347082660D-06 0.19103590779255D-06 -.10673305745699D-06
|
|
-.28841517630536D-07 0.34513573369236D-07 -.39585757926050D-07
|
|
0.43035492399140D-07 0.96468673844831D-07 -.20835297080798D-06
|
|
0.18485436996919D-06 0.15846273088666D-06 0.20063413303957D-06
|
|
-.17877560849489D-06 0.62698300733278D-07 0.59896174005726D-07
|
|
0.22564435681888D-06 0.88599407502044D-07 0.29097501296612D-06
|
|
-.11719412472790D-06 -.33649658601241D-06 0.80902193480553D-07
|
|
-.34879667743067D-07 -.52912274410384D-09 -.13748619175339D-08
|
|
-.10704686685788D-07 0.50787277314720D-07 -.28681427975231D-07
|
|
-.10373269907911D-07 0.44592251329702D-07 -.27920296869369D-07
|
|
-.11382240604413D-07 -.39094649200462D-07 0.21460267863460D-07
|
|
0.10749316848555D-07 0.21620462881679D-07 -.14355011678505D-07
|
|
-.13689999493727D-08 0.45010610529711D-07 -.26314556495789D-07
|
|
0.76822823496516D-08 -.36693560312898D-07 0.21118260432526D-07
|
|
-.44811246133436D-08 -.15537135623674D-07 0.10678053893857D-07
|
|
-.15943653832733D-07 0.28507629031854D-07 -.20006261915075D-07
|
|
0.63679346169504D-08 -.40785507688130D-07 0.23336826006332D-07
|
|
0.16814191810253D-08 -.47888903299927D-07 0.30027818024710D-07
|
|
0.17284107802547D-07 -.12149781718149D-07 0.36016747377219D-08
|
|
0.52806596552630D-08 0.45565837460766D-07 -.27072201252564D-07
|
|
-.16260952657413D-07 0.21857759105353D-08 0.66637372318290D-08
|
|
0.88887463529100D-08 0.41630033170568D-07 0.14682845151222D-07
|
|
0.10733817848563D-07 -.16246477740407D-07 0.29175606729485D-07
|
|
-.31897016441824D-07 0.16744347923719D-08 0.12333925174956D-07
|
|
-.30241720799984D-07 0.43099540654879D-08 0.10695406187422D-07
|
|
0.92918359788035D-08 -.24476530968736D-08 -.21176941252264D-07
|
|
-.60643275381197D-08 0.28797520483417D-08 0.12208732655874D-07
|
|
-.23855949412432D-07 0.31831335670063D-08 0.15774453162210D-07
|
|
0.24809904585402D-07 -.22572379082384D-08 -.89167781790786D-08
|
|
0.50179749500086D-08 -.20332477219899D-08 -.82834733257630D-08
|
|
-.23116590560323D-07 0.41809248809885D-08 0.46590036073080D-08
|
|
0.24335663737377D-07 -.24439720651165D-08 -.11874530892104D-07
|
|
0.25537647655252D-07 -.45422825432873D-08 -.16515457164874D-07
|
|
0.18297466554832D-07 0.45638877345291D-08 -.24705121890562D-09
|
|
-.22521823510835D-07 0.39846526695602D-08 0.20846802552737D-07
|
|
-.23357470303849D-07 -.22666828276518D-07 -.37795500027535D-07
|
|
-.22394888565675D-07 -.24064787108768D-07 -.32747138482764D-07
|
|
0.57648057673662D-08 0.31461542497906D-07 0.21546465515558D-07
|
|
-.43867735484459D-08 -.20886375346957D-07 -.11742571677532D-07
|
|
-.16832184030807D-07 -.27582027605627D-07 -.30545693225509D-07
|
|
0.16996335461462D-07 0.18988738774569D-07 0.27296602151501D-07
|
|
0.34173125974021D-08 0.13950387276826D-07 0.85933250749392D-08
|
|
-.20909767596290D-07 -.10845542558762D-07 -.23436786687910D-07
|
|
0.17827031946450D-07 0.21839686847782D-07 0.29713391282780D-07
|
|
0.19756464485129D-07 0.30296582113291D-07 0.32566478174455D-07
|
|
0.99226328672208D-08 -.44296120802942D-08 0.14933250006044D-07
|
|
-.14511044567019D-07 -.34179634279396D-07 -.30484655829288D-07
|
|
-.45873740497438D-08 0.14491595686715D-07 -.82120044421411D-08
|
|
-.86411709328250D-08 -.51988807073374D-08 -.16909533636707D-07
|
|
-.17253810492012D-07 0.62705814992312D-08 0.17709339335598D-07
|
|
-.17188797338491D-07 -.24828233404709D-07 0.20187139200339D-07
|
|
0.43372715613282D-08 0.33937110567637D-07 0.13096605446422D-07
|
|
-.95117207434118D-08 -.19031894288274D-07 -.15063671680896D-07
|
|
-.14522460723858D-07 -.20430783415710D-07 0.16598748948948D-07
|
|
0.36779195105463D-08 0.19982963406644D-07 -.15545636170536D-07
|
|
0.33630609868663D-08 0.28386701189604D-07 0.10682197936157D-07
|
|
0.14452600787256D-07 -.91039881301925D-08 -.32752705950495D-07
|
|
0.10996240128365D-07 -.82013061737337D-08 -.27006566876686D-07
|
|
0.18919339300717D-07 -.14919706498164D-07 -.38229698782051D-07
|
|
0.29573405213037D-07 0.15806574860184D-07 0.12834973829247D-07
|
|
0.33207457362085D-07 -.21611297429511D-07 -.75898992511402D-08
|
|
-.21660802980347D-07 -.32609321914826D-07 0.29906950109065D-07
|
|
0.27000978948359D-08 0.23782945385211D-08 -.12206084216179D-07
|
|
-.64919903953499D-08 0.13228186900027D-07 0.79781784592680D-08
|
|
-.11185537025804D-07 -.12630016493157D-07 0.22683950759710D-08
|
|
0.53401934625361D-09 -.77467791392881D-07 0.45623072518876D-07
|
|
0.46587312491249D-07 -.54986705645558D-08 -.25703406293079D-07
|
|
0.29912284284055D-07 0.50228215044221D-07 0.54601212605169D-07
|
|
0.11959540398374D-07 -.22524314856852D-08 0.20970821182549D-08
|
|
0.89181248486263D-09 -.88404609696092D-10 -.46290179137466D-09
|
|
cycle = 36 UFF energy = 0.3413096481 |dE/dxyz| = 0.000000
|
|
-6.17450209676746 -5.58557484595154 -3.94421305670147 c
|
|
-5.37571528459662 -7.23682932933090 -2.91504308433955 h
|
|
-4.04862891216794 -4.52851126524365 -5.67301665094965 c
|
|
-3.35604957119368 -1.95380288490000 -5.58437884278826 n
|
|
-1.82948676535840 -1.49345383965192 -7.72254526486130 c
|
|
-1.57617853709702 -3.66349099232612 -9.02874340452226 c
|
|
-3.03899488218146 -5.72077309602280 -7.91810171087110 n
|
|
-1.54973878894830 -8.02207909056931 -7.35053422442533 c
|
|
-1.48636907244087 -9.19794504288919 -9.09302826746099 h
|
|
-2.56956948825992 -9.24439394793598 -5.97694837497942 h
|
|
-0.46137191400615 -3.88359091853452 -11.63109520759350 c
|
|
-1.47881234189913 -2.60425135479112 -12.94401580624408 h
|
|
-0.62972085787857 -5.84542828644340 -12.33986187024038 h
|
|
1.56183341740347 -3.33199004040872 -11.57387055749030 h
|
|
-1.08916748985791 0.89520365821169 -8.36185591474663 c
|
|
0.42889780532772 1.32209369574601 -10.47707154018237 o
|
|
-7.04138649310035 -3.60281278408954 -2.12270693379288 n
|
|
-5.82812527957354 -2.05170877464603 -2.11362006926279 h
|
|
-8.50844471178529 -6.45820455047260 -5.55332171623659 c
|
|
-9.01246434877748 -4.86950515851355 -6.85899566402519 h
|
|
-10.84063759724264 -7.03034861409623 -3.91345025874760 c
|
|
-10.42750541818462 -8.56897643469323 -2.54353958288799 h
|
|
-12.47712659851568 -7.60547244973192 -5.09473413592684 h
|
|
-11.43909542190816 -5.33358547014892 -2.83510916905071 h
|
|
-7.98106015694084 -8.85376103785160 -7.11762535126688 c
|
|
-7.18544972452562 -10.38102262659804 -5.91643472191411 h
|
|
-6.68900086209864 -8.46351727635638 -8.71499161652067 h
|
|
-9.74392105433958 -9.58175697279077 -7.99934010558487 h
|
|
-1.07366273455971 5.53513772974802 -7.26649088594241 c
|
|
0.94396418833050 5.30850432471665 -7.81601796529259 h
|
|
-1.12069080392198 6.80338031332605 -4.61866271720888 c
|
|
-2.51429627593403 5.73563127159754 -2.61146920563446 n
|
|
-2.63361943928630 7.57980347486094 -0.68901729641421 c
|
|
-1.36892221308699 9.64911275187359 -1.46166040765775 c
|
|
-0.41894662337114 9.38283995632084 -4.03755941124649 n
|
|
2.32671856466457 9.85252644021427 -4.31148454361027 c
|
|
2.60868797658813 11.92140528028933 -4.56199712608271 h
|
|
3.03931333046194 9.04365437836216 -6.11673123483645 h
|
|
-1.41613532610318 12.17190846710993 -0.15906492774876 c
|
|
-3.39844950596325 12.82372489373467 0.04294920920538 h
|
|
-0.35248252873455 13.59205977567402 -1.26863341507092 h
|
|
-0.55977426413140 11.99013023553317 1.74729882947136 h
|
|
-4.10901273926464 7.25067005444624 1.40305724479755 c
|
|
-4.19462215587548 9.08071196409641 3.30196196516875 o
|
|
-2.36816681303718 3.02069329130649 -7.17835966022572 n
|
|
-2.70033517523919 2.45387274020970 -5.32122792306479 h
|
|
-2.45931238704926 7.23164902170253 -9.26603793038604 c
|
|
-4.34701619038121 7.75125923887930 -8.46014959384386 h
|
|
-2.92151808295125 5.84438506506174 -11.77907806254381 c
|
|
-3.95371718499279 7.06352646926950 -13.13989487165217 h
|
|
-4.09309513254314 4.12848535921181 -11.48962746761118 h
|
|
-1.10218713289890 5.25597526208264 -12.64972007820163 h
|
|
-0.99063925016244 9.65911146781517 -9.91057365652641 c
|
|
0.99674677245102 9.22494287235997 -10.43024325874349 h
|
|
-1.02369976499930 11.02387572126900 -8.32612497340213 h
|
|
-1.87418880678178 10.66770728437522 -11.52830904594368 h
|
|
-7.07052937659925 4.40393037903312 3.83129244548820 c
|
|
-5.85661495607481 5.05953450275474 5.41864419056282 h
|
|
-7.14252848697931 1.46993682331934 3.93006095738650 c
|
|
-6.61056667732236 0.01304962435434 1.75988298996984 n
|
|
-7.33098096754592 -2.49171769307140 2.32017755300625 c
|
|
-8.24639142214613 -2.57025417137110 4.69336085560098 c
|
|
-8.33360602716713 -0.06916476273244 5.85312775354731 n
|
|
-7.06645066732694 0.10519906802686 8.34216091839050 c
|
|
-8.45103153691101 -0.47571479792008 9.81483132176272 h
|
|
-6.65926485416508 2.11017542426095 8.82638773818637 h
|
|
-9.61872110166128 -4.77871158470798 5.83536002685817 c
|
|
-11.24202983613664 -5.30704481841367 4.61827822046081 h
|
|
-10.33808107144680 -4.29392176763428 7.73982317294404 h
|
|
-8.31280340263996 -6.41478779592946 5.97545771416741 h
|
|
-7.33344227548364 -4.33141543266039 0.51219378912939 c
|
|
-7.89838408959129 -6.83702389294247 1.11730052197945 o
|
|
-6.02089915812530 5.27583659810029 1.35288282864636 n
|
|
-5.18635441312143 3.78413652871184 0.37344120179165 h
|
|
-9.79770178909197 5.52637426555665 4.14060697209434 c
|
|
-11.05145366791706 4.54535556713674 2.74464400263946 h
|
|
-9.90331842397789 8.37537382487975 3.57364800452545 c
|
|
-11.86124359523637 9.11075081682527 3.74619546279230 h
|
|
-9.27403687503888 8.77842181155754 1.61346130646264 h
|
|
-8.66650266241474 9.44424123634017 4.89339798326574 h
|
|
-10.87872302711493 5.16733711615559 6.81751869669676 c
|
|
-9.53504395813604 5.86025282827814 8.27430025447461 h
|
|
-11.35996093322372 3.16707587571666 7.19408778053715 h
|
|
-12.68034409829347 6.22352273623214 7.04971110418640 h
|
|
-4.66606707739907 -1.43750478804556 8.63699397589917 c
|
|
-2.38406482889466 -0.45674881074375 7.93555088892750 c
|
|
-4.75218439471749 -3.71624546411270 9.85876778548022 c
|
|
-0.23578356744631 -1.69557277099477 8.60148853685278 c
|
|
-2.28339923549418 1.34697787644383 6.95524369623930 h
|
|
-2.58900140405425 -4.96842874059453 10.43062189925033 c
|
|
-6.54495508543587 -4.51458416061421 10.45882245415818 h
|
|
2.10253652642173 -0.82672025571224 8.27696880071960 c
|
|
-0.35078908155071 -3.91535876359106 9.82481893952331 c
|
|
-2.64107414487852 -6.75166981077398 11.44367003233965 h
|
|
3.86453489564799 -2.31575282052995 9.30206899899391 c
|
|
2.54230867477664 0.95017122556134 7.34611572502325 h
|
|
6.62706327680149 -1.71734359551598 9.30945732492673 c
|
|
6.89853978750365 0.27076401251841 9.93256406612440 h
|
|
7.58149734009507 -2.93370130616847 10.73049078298622 h
|
|
1.12315277162003 -7.58302851550772 -6.40456000390115 c
|
|
1.58205049168480 -7.21994643321344 -3.89021977213656 c
|
|
3.11213456321452 -7.81297129668310 -8.04277621492662 c
|
|
4.00784222349487 -7.24858668452339 -3.04864849059451 c
|
|
0.02375698898799 -7.02050293775650 -2.56396074861059 h
|
|
5.52466271319592 -7.75008855934893 -7.17695076334686 c
|
|
2.78737781650011 -8.12717428841066 -10.04470111212765 h
|
|
4.70825661146544 -7.18433226949831 -0.63353150973949 c
|
|
5.93730793636337 -7.50703619778884 -4.67581656017481 c
|
|
7.10963448285667 -7.98163788087755 -8.45858977586914 h
|
|
7.19714097244483 -7.46198840132907 -0.31567295404237 c
|
|
3.39194695574183 -7.00598665559271 0.93265496104380 h
|
|
3.97502098363251 8.92396308511419 -2.15486996900075 c
|
|
4.85301477729621 6.49689935328461 -2.12692871297724 c
|
|
4.79659271501980 10.59702322614179 -0.36093791046119 c
|
|
6.63896795296198 5.83603441697620 -0.40487193457050 c
|
|
4.21122769000472 5.14014737671449 -3.53133966050338 h
|
|
6.51905127723767 9.87758135090228 1.39700998219689 c
|
|
4.14097494259770 12.54166316951907 -0.36626506774310 h
|
|
7.83941800435856 3.62676053599955 -0.33270557976489 c
|
|
7.44722281376843 7.50703694708186 1.32472445581509 c
|
|
7.21571600055779 11.20781440343253 2.79455718781171 h
|
|
9.66199733178476 3.54611948147124 1.41228332542012 c
|
|
7.44152023301289 2.06883113151544 -1.61062528587224 h
|
|
11.37633604407533 1.33300842475894 1.80210280087834 c
|
|
8.46197862182582 -7.58657144663960 2.20874438823347 c
|
|
7.77400587133627 -2.20557034094536 6.74736456253650 c
|
|
7.61600029042625 -4.54086830226628 5.68752298674745 c
|
|
8.99361413682410 -0.32919924692106 5.49314203154741 c
|
|
8.64084328264037 -4.99551592012864 3.38005589882742 c
|
|
6.64978110932414 -6.04796574686323 6.69645442494599 h
|
|
10.02668143697639 -0.76325958198561 3.18111071248620 c
|
|
9.13923879724887 1.54125409544634 6.33252191164033 h
|
|
9.85674016412523 -3.10184446369346 2.14037059958998 c
|
|
10.68680666831290 -3.46791647994732 0.29594444193000 h
|
|
12.12101612989942 0.70619331784038 -0.05965935846936 h
|
|
13.02946520736211 1.94919161582567 2.94069675918805 h
|
|
10.39822957510895 -8.36007183652762 1.95914893714244 h
|
|
7.42086051849819 -8.94019598831478 3.43234823612838 h
|
|
2.31347813112000 0.04918875974414 -2.30648064061194 cl
|
|
0.65544510505976 2.25187451766171 2.41666807855103 cl
|
|
-0.29097728286132 -3.02974487023270 1.38666365528343 cl
|
|
2.66838958080940 -5.18703415277627 10.70411220456113 s
|
|
8.99094759219204 -7.67823087867415 -3.20944052944731 s
|
|
9.92863010073910 6.35562917163226 3.33038828552115 s
|
|
1.89421056682265 -0.51472393283784 0.97464237709761 c
|
|
3.73600357831236 -1.01543237270322 1.85204689239861 h
|
|
0.47730267715908D-11 -.69807261989476D-11 0.23566744428605D-11
|
|
0.46711443849219D-12 -.19458260008690D-11 0.88244098443366D-12
|
|
0.18669261286648D-11 0.33489686447185D-11 0.21215677055864D-11
|
|
-.48040944594825D-11 0.89026144312401D-14 0.69676554022985D-11
|
|
0.81173858867273D-12 0.75554886579490D-12 -.38853832260918D-12
|
|
0.15681995768147D-11 0.16072273991297D-12 0.22184887932784D-12
|
|
-.13495726346353D-11 0.94150165094731D-12 -.26873772846804D-11
|
|
-.13019942654395D-11 -.16277860813820D-11 0.11152392350540D-11
|
|
-.38351023339033D-12 -.31430079079717D-12 0.14225468405234D-12
|
|
-.44118736035369D-11 -.11038892104012D-11 -.92345564788737D-13
|
|
0.25058195806966D-12 -.36616145093196D-11 -.42448561484408D-11
|
|
-.20406987189490D-11 0.18666658354401D-11 -.32675473248369D-11
|
|
-.13290744508643D-12 -.14735103396235D-12 -.49466082407490D-12
|
|
0.52782793259309D-11 0.96448465330295D-12 0.23584189072154D-12
|
|
-.92943916994194D-12 -.69886822294963D-12 0.23964501173410D-11
|
|
0.33065586401738D-11 0.12402220499501D-11 -.50208877853952D-11
|
|
0.11772229241772D-11 0.58463726752573D-11 -.19192330287954D-11
|
|
0.16899605629825D-12 0.41870393057645D-12 0.19840842835871D-12
|
|
0.35347339814797D-10 0.16137341768039D-10 0.88950923924215D-11
|
|
-.14846977475030D-10 0.49859114283930D-10 -.32286374826917D-10
|
|
-.48145587885386D-10 0.12350422876235D-11 0.36003609490444D-11
|
|
0.12436857289464D-10 -.44912492121348D-10 0.37841391898794D-10
|
|
-.10502316200132D-10 0.37728160270131D-11 0.77510440015145D-12
|
|
-.23263142104389D-10 0.29759118797278D-10 0.23995920783162D-10
|
|
-.24782728007353D-10 -.11549749045071D-10 -.15588278904450D-10
|
|
0.34651620541861D-10 -.54918991039933D-10 0.33320132582421D-10
|
|
0.41315845994536D-10 0.11684870749478D-10 -.57609788691089D-10
|
|
-.79870920397266D-11 0.63243647244107D-14 -.43643479875530D-11
|
|
0.32317291432930D-11 0.42746686503952D-12 -.80531286120959D-12
|
|
0.74858909761104D-12 0.67081634843279D-13 -.37926215987194D-12
|
|
-.20047882082729D-12 -.36549071603421D-11 0.34491959527254D-12
|
|
-.73141465757251D-12 -.65509690228872D-11 -.50088157092006D-11
|
|
-.33418737612270D-12 0.35457034986038D-12 0.14973860232260D-11
|
|
0.66754499877027D-12 -.14222336416209D-12 0.14009665010115D-11
|
|
-.23654017519649D-11 0.15163300302878D-11 -.10038666133170D-11
|
|
0.12271878493595D-11 -.66945871047240D-12 -.15078682524599D-11
|
|
0.92460725694180D-13 0.32606499423236D-13 -.52482421620398D-12
|
|
-.62456625564726D-12 -.25170450034147D-12 -.22112760841159D-11
|
|
0.14076352388391D-11 0.51461314593340D-11 -.10378993332643D-11
|
|
-.39615267853231D-11 0.22175197875868D-11 0.21320320895302D-12
|
|
-.24634691191800D-12 0.43310194569168D-12 -.88063111897086D-13
|
|
0.26018117104147D-11 -.36215285327892D-12 0.46634801356242D-11
|
|
0.22057286552801D-11 -.64228044540857D-12 -.13487231249637D-11
|
|
-.91051569495876D-12 0.49008914873409D-11 0.36199032595226D-11
|
|
-.14023961571012D-11 -.48556184030144D-12 0.13910810437584D-11
|
|
0.36566181940006D-13 -.80878988402422D-13 -.24076411437451D-12
|
|
0.50489584504910D-11 -.67492568608593D-11 0.14188532578116D-10
|
|
-.22159315791266D-10 0.32840368743630D-11 0.99645378347267D-11
|
|
-.11236046652558D-10 -.27933363765499D-11 -.14759967878995D-10
|
|
-.32771536305238D-11 -.13135222923721D-11 -.22933124312324D-11
|
|
-.10407120525329D-10 -.14227390404307D-10 -.20412137691911D-11
|
|
0.20282099133864D-10 -.60873914280645D-11 -.97048047901930D-11
|
|
-.44932606219723D-11 0.89269183950295D-11 -.10087019734024D-10
|
|
0.27780672705495D-10 -.23956251208029D-11 -.50936832198976D-11
|
|
-.12556428471847D-11 0.19723062457322D-10 0.19264903711733D-10
|
|
-.18303736788229D-11 0.14196420799442D-11 -.13713906854736D-11
|
|
0.53661537205814D-11 0.17555603975408D-11 0.84558351514757D-11
|
|
0.61663161013935D-12 0.93984329596185D-12 0.18734718095458D-11
|
|
0.44005989173826D-11 0.99391022213673D-12 -.45658030443452D-11
|
|
0.41033713970087D-11 0.13505371225921D-10 -.56622602758588D-11
|
|
0.15507869511114D-12 -.23024551896685D-11 -.49565190683330D-12
|
|
0.15910534066459D-11 -.20051022779253D-11 0.55107964225991D-12
|
|
-.34129107959885D-11 -.24795211897414D-11 -.27028407452705D-11
|
|
0.10764366286352D-11 0.35754531117500D-11 0.19137505436698D-11
|
|
-.24495699522606D-12 0.66542348447520D-12 0.65169082559850D-12
|
|
-.30647950540266D-11 0.42444329097940D-11 -.63258487261342D-12
|
|
-.49587566041190D-11 -.12939789214086D-11 0.78056679772131D-11
|
|
-.74560796176504D-11 -.26973979148394D-11 -.38687765827310D-11
|
|
-.52117445965448D-12 0.35581848340134D-13 0.29394506441535D-13
|
|
0.62313083566776D-11 -.74507234420779D-11 0.13338138238209D-11
|
|
0.13646147471562D-11 0.33854596914479D-11 0.10731972697130D-11
|
|
-.27850614609665D-11 -.11000032807372D-10 0.33945772286311D-11
|
|
-.72595640436546D-12 -.33143037468132D-11 -.45263970048785D-11
|
|
0.44308046814878D-12 0.40452675389123D-12 -.47774642992745D-12
|
|
0.36974316335969D-10 -.27543457051000D-10 -.88865511222455D-11
|
|
-.38203219626947D-10 -.32200548027691D-10 -.54133448355464D-10
|
|
-.27323505708433D-10 0.40426114685617D-10 -.21799637639610D-10
|
|
-.62220974425824D-11 0.66825562824221D-11 -.82678289704179D-11
|
|
0.10778188359721D-10 0.22151020262289D-10 -.46834757950340D-10
|
|
0.40558538827256D-10 0.34507843211054D-10 0.44820198313660D-10
|
|
-.38821448470174D-10 0.15980063125076D-10 0.89708479360240D-11
|
|
0.52694710086284D-10 0.19264227935295D-10 0.67902538023509D-10
|
|
-.27116203257945D-10 -.78602636545573D-10 0.17828728297436D-10
|
|
-.89173261060439D-11 0.17986125318335D-11 -.17807958612500D-11
|
|
-.11339457865934D-11 0.66194197802930D-11 -.37516244468248D-11
|
|
-.11837988407462D-11 0.59075127204121D-11 -.36320508232934D-11
|
|
-.12420186949226D-11 -.54432642949769D-11 0.30407513665212D-11
|
|
0.14849984848568D-11 0.29127718049619D-11 -.18632407221926D-11
|
|
-.10455996962352D-12 0.61006598535938D-11 -.35292921471593D-11
|
|
0.78969807310123D-12 -.48213872334119D-11 0.28303119803353D-11
|
|
-.60647279841348D-12 -.20867488069269D-11 0.14733639181201D-11
|
|
-.19150101019912D-11 0.37424201760090D-11 -.25465155158166D-11
|
|
0.85297685527199D-12 -.53047367388516D-11 0.30806801337366D-11
|
|
0.13732670057533D-12 -.62814699866272D-11 0.39909900200179D-11
|
|
0.21422399503930D-11 -.12249725227773D-11 0.42215861882633D-12
|
|
0.75807855002066D-12 0.60213378879313D-11 -.35210894529930D-11
|
|
-.19966010995128D-11 0.39788452480677D-12 0.98470298755260D-12
|
|
0.10725875618451D-11 0.50671252201204D-11 0.18108755868527D-11
|
|
0.12146161761919D-11 -.18538178804539D-11 0.34620912365245D-11
|
|
-.37143799778413D-11 0.11860394360152D-12 0.14930175524445D-11
|
|
-.35583333764873D-11 0.47480240767707D-12 0.13211682588872D-11
|
|
0.11337555887332D-11 -.33590244843430D-12 -.24856613891743D-11
|
|
-.68863177176030D-12 0.31139455976877D-12 0.14771584969748D-11
|
|
-.28288901711589D-11 0.34511076722060D-12 0.19150645695978D-11
|
|
0.28985435132265D-11 -.30205437489324D-12 -.10696692555150D-11
|
|
0.57073402536141D-12 -.30099200584201D-12 -.98411944283831D-12
|
|
-.27034221283567D-11 0.47500930055663D-12 0.63565994102514D-12
|
|
0.28383557033581D-11 -.29553136739018D-12 -.13031443871041D-11
|
|
0.29693891930808D-11 -.57113764672517D-12 -.19090079452118D-11
|
|
0.21178955128282D-11 0.59278452914542D-12 0.26472883130416D-13
|
|
-.26044720511666D-11 0.44595468810804D-12 0.24782376400589D-11
|
|
-.23472220286606D-11 -.23641347007901D-11 -.40020376412031D-11
|
|
-.23743713683963D-11 -.24779054540658D-11 -.35243234180094D-11
|
|
0.61494259764340D-12 0.33255177583034D-11 0.22213394792743D-11
|
|
-.39281810904112D-12 -.21095492025317D-11 -.11804642888733D-11
|
|
-.17807944585634D-11 -.29539913809322D-11 -.33217054324144D-11
|
|
0.18461732183696D-11 0.20093477662991D-11 0.29023943494684D-11
|
|
0.35650334680865D-12 0.14299442841837D-11 0.81992255663460D-12
|
|
-.21085870950763D-11 -.11852655358927D-11 -.24414914941108D-11
|
|
0.19195208167096D-11 0.23250428275376D-11 0.31647260868492D-11
|
|
0.20557870117062D-11 0.31453854278107D-11 0.33405409667430D-11
|
|
0.93334649904631D-12 -.13948724445455D-12 0.16745372924116D-11
|
|
-.15089633644168D-11 -.37276825506569D-11 -.33263611591734D-11
|
|
-.34182964618601D-12 0.18726432622455D-11 -.10528335308230D-11
|
|
-.11056741459903D-11 -.65989509863418D-12 -.21827765594627D-11
|
|
-.21030972848098D-11 0.81410812946135D-12 0.22544913527191D-11
|
|
-.21481512315485D-11 -.31127547642316D-11 0.25231412282851D-11
|
|
0.55789032248066D-12 0.43118279468277D-11 0.16458170546893D-11
|
|
-.12053842014695D-11 -.23968887990925D-11 -.18848642654670D-11
|
|
-.18163999763923D-11 -.25549411219496D-11 0.20960314105027D-11
|
|
0.55229388770672D-12 0.25263637016054D-11 -.19447716413613D-11
|
|
0.42977188648152D-12 0.36232400272337D-11 0.13454020341384D-11
|
|
0.18383566153732D-11 -.10934269846974D-11 -.41248042731667D-11
|
|
0.13787505208709D-11 -.10222802964387D-11 -.33765199837499D-11
|
|
0.22842051600885D-11 -.17866790336172D-11 -.45458365872009D-11
|
|
0.34093970051677D-11 0.19026228617776D-11 0.14292372894995D-11
|
|
0.42181536855004D-11 -.27020650257212D-11 -.92949294933431D-12
|
|
-.27344918728444D-11 -.41276733821292D-11 0.37737345529292D-11
|
|
0.30214893087521D-12 0.24319348618240D-12 -.13742890289312D-11
|
|
-.88788438407095D-12 0.16852620644478D-11 0.97851094631521D-12
|
|
-.14908047669612D-11 -.15846418144685D-11 0.30154009714525D-12
|
|
-.28984713934532D-12 -.10026162680036D-10 0.59052382124850D-11
|
|
0.54411441172998D-11 -.61270986114609D-12 -.29396098727950D-11
|
|
0.30808373430516D-11 0.53376512194545D-11 0.57508093068408D-11
|
|
0.15236993524542D-11 -.22263918139642D-12 0.12279055810333D-12
|
|
0.17861238746711D-12 -.15692525404121D-13 -.57953343729836D-13
|
|
$end
|