Model name: model_name=EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.65840482711792 cohesive_energy=3.892708402587109 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 Max. denominator: max_denominator=8 Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[9.728656848143099e-20, 1.88034654119508e-19, 2.46448412018514e-19, 3.0013574884721997e-19, 3.53749385550762e-19, 4.04035301385486e-19, 4.47627323243358e-19, 4.83900602237118e-19, 5.13207617226246e-19, 5.36365478294082e-19, 5.547841008785459e-19, 5.6960423474304595e-19, 5.81623763851314e-19, 5.91429084851394e-19, 5.994543876110999e-19, 6.05988063924552e-19, 6.11212761928026e-19, 6.152774840484839e-19, 6.18321619653084e-19, 6.20518203818298e-19, 6.22025852030892e-19, 6.22975942774854e-19, 6.23475821884662e-19, 6.2363123301816e-19, 6.23448584881884e-19, 6.2283014470116e-19, 6.21650942698536e-19, 6.197635786236839e-19, 6.170014261066679e-19, 6.132331066635e-19, 6.083721027559439e-19, 6.023222837859599e-19, 5.949218299135139e-19, 5.8584389710527e-19, 5.746863390260939e-19, 5.609316526232039e-19, 5.4365858633205e-19, 5.205039296174819e-19, 4.8676529405871e-19, 4.358769598096019e-19, 3.60251018331534e-19, 2.53707874347168e-19, 1.087472583797598e-19, -8.56725502792284e-20, -3.72307397502384e-19, -8.31367853205966e-19, -1.61714096376156e-18, -3.07928735994996e-18, -6.07359527123256e-18, -1.2797401885841339e-17, -2.9464348734586794e-17, -7.665966584232479e-17, -2.3832697866076797e-16] Min. number unit cell repetitions along x direction: x_repeat=1 Min. number unit cell repetitions along z direction: z_repeat=1 Min. cell height (Angstroms): min_cell_height=10.0 Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25 Isolated atom energy: 0.0 eV ======================================== theta = 0.0 ======================================== Energy: 0.01658406537834812 Energy: -0.6853551653120364 Energy: -1.230325648411502 Energy: -0.7403347572134925 Energy: 0.017830056936534555 Energy: 0.01745077937903039 Energy: -0.8821902718058362 Energy: -0.6826396143941393 Energy: -0.7574637774475635 Energy: 0.017610256956990117 Energy: -0.9143887372546702 Energy: -0.8522343592646742 Energy: -1.3307433031968927 Energy: -0.676141750182701 Energy: -0.6739777579832487 Energy: -1.0286867587403474 Energy: -0.8524830785155424 Energy: -0.7279295813774384 Energy: -0.6728638374596588 Energy: -0.6790367016133598 Energy: -1.2439766689145721 Energy: -1.0465676759243507 Energy: 0.02242025511506787 Energy: -0.8474084745738766 Energy: -0.741008639257401 Energy: -1.243188725804031 Energy: -0.8729020015678859 Energy: 0.017240619759011026 Energy: -0.6893027923946887 Energy: -0.7440159877536661 Energy: -0.6837708304460631 Energy: 0.01710547987556666 Energy: -0.8822453585800906 Energy: -0.8536827648030809 Energy: -0.7149373361925769 Energy: -0.681874406377378 Energy: 0.017267301921000944 Energy: -0.9670150131231962 Energy: -0.8493956580644078 Energy: -0.8030106973748917 Energy: -0.6858025597367998 Energy: -0.7352809244199092 Energy: -0.8512153921894406 Energy: -1.038676680491378 Energy: 0.017206266736080222 Energy: -0.966474769467124 Energy: -1.2348899316903865 Energy: -0.8068520515362428 Energy: -0.8801793114599007 Energy: -0.8534272731228836 Energy: -1.2509119591902678 Energy: -0.679905543180014 Energy: -0.6901353319343276 Energy: 0.021842257619393245 Energy: -0.8736979028843141 Energy: -1.1793030718050206 Energy: -1.0582194458436733 Energy: -0.6835730128220476 Energy: 0.020803247167634605 Energy: -1.0640965272246568 Energy: -0.9657848521572372 Energy: -0.6689822912765228 Energy: -0.6805074582899265 Energy: -1.2265769683360923 Energy: -0.8531322698675897 Energy: -0.8878255818587218 Energy: -0.6690225039465877 Energy: -0.6846018160839425 Energy: -1.2706334483800628 Energy: -0.8520440338480023 minimum gb energy = -1.3307433031968927 eV minimum distance = 2.36113223814065 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: -2.4069582476393108 Energy: -5.15237456679847 Energy: -4.266564232279123 Energy: -3.7149254421271514 Energy: -5.370502796100403 Energy: -2.4454615809330114 Energy: -4.150275847742704 Energy: -5.6294756224015305 Energy: -4.605171678401076 Energy: -5.080534851451135 Energy: -3.215160765400945 Energy: -3.6157857703822245 Energy: -1.9603852213000563 Energy: -2.8629177274943176 Energy: -2.897463340788542 Energy: -2.3335351077046758 Energy: -4.112723262947246 Energy: -2.2012177253583354 Energy: -4.5514968258453 Energy: -2.7573234108872513 Energy: -2.694792660042158 Energy: -3.4451453411209316 Energy: -2.9451466130938013 Energy: -3.8800782117776036 Energy: -5.632173953792608 Energy: -3.7546747216281466 Energy: -2.1141533393387553 Energy: -3.4727581140192902 Energy: -5.77677865433335 Energy: -4.313213431167488 Energy: -3.0047827666944222 Energy: -2.545402292571502 Energy: -3.0134790648709897 Energy: -6.16313857488428 Energy: -3.70831185819653 Energy: -2.623207687466907 Energy: -3.0124337536098214 Energy: -2.691066960724927 Energy: -3.82871888065729 Energy: -2.2963607022199075 Energy: -2.644875554485712 Energy: -4.482735765525153 Energy: -3.04390840327946 Energy: -2.8484449878105944 Energy: -2.370771829741876 Energy: -3.4886620103920714 Energy: -4.779900154655753 Energy: -3.014019118573563 Energy: -3.5634965756233106 Energy: -3.0894903651296506 Energy: -2.706001265066343 Energy: -4.112479746443514 Energy: -2.9554224494015915 Energy: -2.5592430297988242 Energy: -3.5494382348332203 Energy: -3.049545467348535 Energy: -2.6650717672062934 Energy: -3.7980434893736157 Energy: -3.1716398691482777 Energy: -3.346132772505064 Energy: -2.7565110235390065 Energy: -3.4528060478062534 Energy: -1.921454010291064 Energy: -3.1486482818646286 Energy: -3.2015646994044853 Energy: -2.5044194434182105 Energy: -2.8627626532087644 Energy: -2.256900475945701 Energy: -2.6610791665848317 Energy: -4.539396090602483 Energy: -2.1654116779106065 Energy: -3.835821274236809 Energy: -3.6092303274573707 Energy: -4.962333601109728 Energy: -4.475474407783909 Energy: -2.3352525712125587 Energy: -4.520648853695561 Energy: -3.312266726060826 Energy: -5.47864068201802 Energy: -3.697559201390422 Energy: -2.7419778762351563 Energy: -4.000471855505298 Energy: -4.5343560764583435 Energy: -2.5131350347950203 Energy: -4.07086393911093 Energy: -2.7695643727888215 Energy: -3.8456127886482108 Energy: -3.2541208670741275 Energy: -4.169357028382945 Energy: -5.101310191773195 Energy: -3.004244490615516 Energy: -3.467567423128469 Energy: -3.1230682539112453 Energy: -2.6547747285568235 Energy: -2.187005301294803 Energy: -4.238435996290308 Energy: -4.314208477144864 Energy: -3.0957353223438475 Energy: -2.8755284204052964 Energy: -7.017270382260557 Energy: -2.5872675157477922 Energy: -3.458614259828642 Energy: -2.7711233511870375 Energy: -2.6088135849741705 Energy: -2.8797987534012246 Energy: -2.977052677196685 Energy: -6.564443146079853 Energy: -3.0093971219309856 Energy: -2.749709286176981 Energy: -3.562302433923313 Energy: -2.5831521251050926 Energy: -4.163377122129895 Energy: -3.3316095534040335 Energy: -2.2666704287874784 Energy: -4.124043823263725 Energy: -2.8253818107681727 Energy: -4.865168988852464 Energy: -3.4376750655011175 Energy: -2.351709429772762 Energy: -2.8404671997229234 Energy: -2.798100686942481 Energy: -2.8694478630231512 Energy: -3.1229095577942907 Energy: -2.1782450779449163 Energy: -2.7324734661301213 Energy: -3.448942932352697 Energy: -3.528827576812547 Energy: -2.973875276034907 Energy: -3.045920917207121 Energy: -2.7665866585927446 Energy: -4.075964502658906 Energy: -5.238106234513371 Energy: -4.2058412360538355 Energy: -2.984194641679377 Energy: -2.3436153689658714 Energy: -2.572626375399186 Energy: -5.8371224765995695 Energy: -2.9300890600619933 Energy: -2.8036805789331516 Energy: -3.2460726411350245 Energy: -2.6403694721674165 Energy: -3.279847239875559 Energy: -3.2648714979214186 Energy: -2.6371176053365804 Energy: -3.431707037283142 Energy: -2.838783761746395 Energy: -3.3941211225845387 Energy: -2.7722751659354046 Energy: -2.890160609159688 Energy: -4.706570442583766 Energy: -3.259717732604555 Energy: -2.8971731891657604 Energy: -2.3694908489218602 Energy: -3.847957493079081 Energy: -5.070410731652547 Energy: -4.397883200448773 Energy: -4.897932438062316 Energy: -2.2078263049810896 Energy: -4.8115336781519105 Energy: -2.9238709651508263 Energy: -2.9469961978849364 Energy: -2.4704040222883283 Energy: -2.9316264549151487 Energy: -5.025476632889828 Energy: -2.5476905506714362 Energy: -5.154246666566585 Energy: -2.6572492698160772 Energy: -2.2626452887846336 Energy: -2.9105497587465994 Energy: -3.2855132566444785 Energy: -2.62311454790282 Energy: -3.858487122950202 Energy: -2.330313690979499 Energy: -3.6367642641228497 Energy: -2.8198704892697988 Energy: -6.122120276445246 Energy: -3.6605513783621584 Energy: -4.8526699929980275 Energy: -4.292469463913764 Energy: -3.0183091349540923 Energy: -4.145339191872711 Energy: -3.5054595616447655 Energy: -3.008709494246052 Energy: -4.043940148757005 Energy: -4.882657730584591 Energy: -3.189192187982494 Energy: -2.358346374884873 Energy: -2.965420672971206 Energy: -3.1552908114995812 Energy: -3.5883982316999288 Energy: -2.9424646995087533 Energy: -2.178688260199821 Energy: -2.936894669080075 Energy: -2.3832437317029487 Energy: -2.9740235963227644 Energy: -2.9079736873924587 Energy: -3.0701823926933858 Energy: -3.0715859605120768 Energy: -4.1838865921409125 Energy: -3.1242125308412367 Energy: -2.432480293973413 Energy: -4.374351555535687 Energy: -2.409641435533723 Energy: -3.315118995174245 Energy: -2.82677702891591 Energy: -2.405957658288277 Energy: -4.396155219172382 Energy: -1.8611189560611587 Energy: -4.7648761601152145 Energy: -2.9189268599875757 Energy: -2.3195577600524726 Energy: -3.2428103484835966 Energy: -4.4190492379690305 Energy: -3.6002775223151873 Energy: -5.007749000987962 Energy: -2.1870465002687527 Energy: -4.941860407691603 Energy: -3.6902055773976605 Energy: -5.109359018287862 Energy: -2.883606614326836 Energy: -3.8810859023485267 Energy: -4.465810256400379 Energy: -2.3665720712663165 Energy: -2.3932567198271366 Energy: -4.425708057583826 Energy: -3.280784375375059 Energy: -4.62228061621212 Energy: -3.3924380365949776 Energy: -2.6988018529358784 Energy: -4.173493831604714 Energy: -5.244220468481272 Energy: -4.49576180716629 Energy: -4.904665944849019 Energy: -2.63064979568644 Energy: -6.5803518660469065 Energy: -4.167401176575819 Energy: -3.142987378789957 Energy: -3.4470256043783025 Energy: -2.3176272009448744 Energy: -4.2743945675532276 Energy: -2.6987134929721956 Energy: -2.9098545962009936 Energy: -5.154376344884547 Energy: -3.6389585604235752 Energy: -3.670486741679524 Energy: -2.746959512200624 Energy: -2.8432659501383237 Energy: -4.73790947955517 Energy: -4.009056998242433 Energy: -3.7204859491376854 Energy: -3.6779171576763217 Energy: -4.3992899073947 Energy: -3.1899462057753767 Energy: -2.162320117311205 Energy: -2.5778456711748974 Energy: -4.062627657378083 Energy: -3.475547320623773 Energy: -3.3893980028760047 Energy: -2.6874057114707846 Energy: -2.8698452023878276 Energy: -2.54800434950858 Energy: -2.677276358475799 Energy: -3.4105043510943 Energy: -3.905450595495034 Energy: -2.715310542675073 Energy: -2.801224683772497 Energy: -3.5472122042123426 Energy: -3.2308681928983343 Energy: -2.3119328324375035 Energy: -2.9850475631432722 Energy: -4.209864115846897 Energy: -2.4923923891961697 Energy: -4.295051701268245 Energy: -2.811508033577832 Energy: -2.8934397861255676 Energy: -4.518478029482446 Energy: -2.5094508870861536 Energy: -2.405576410431053 Energy: -2.4063462213142905 Energy: -6.25085865646369 Energy: -4.568675598656216 Energy: -3.3311984092170723 Energy: -4.045572335230061 Energy: -2.916833781647929 Energy: -5.052607312960424 Energy: -3.292737171947516 Energy: -5.40717972324619 Energy: -4.24973522465423 Energy: -4.31631814910893 Energy: -4.125660178123805 minimum gb energy = -7.017270382260557 eV minimum distance = 2.28884677210802 Angstroms sigma value = 75 ======================================== theta = 34.04773236999154 ======================================== Energy: -1.8369839237817656 Energy: -1.8509856161053777 Energy: -2.0589946338482696 Energy: -1.7372934275960448 Energy: -1.743818314083437 Energy: -2.633683071083106 Energy: -2.1190397363148126 Energy: -4.163134136284756 Energy: -2.6726414778672867 Energy: -1.5975209385266047 Energy: -2.5232335477421697 Energy: -1.3812476790682107 Energy: -3.5613540252324256 Energy: -2.020261483396877 Energy: -3.6030715934236475 Energy: -3.256092314212482 Energy: -1.3330976174275215 Energy: -1.6794671459782982 Energy: -1.4988396726248343 Energy: -1.5637686692771282 Energy: -1.3553692126698522 Energy: -1.4493389538089163 Energy: -1.43579615551346 Energy: -1.539692790210524 Energy: -2.3009581298808333 Energy: -1.8077122323419874 Energy: -1.4467865818187644 Energy: -1.399281155904163 Energy: -1.5046379770315765 Energy: -1.6216471133300459 Energy: -1.4369297461986938 Energy: -3.3662063142802117 Energy: -1.3255118876368668 Energy: -1.2260585676245346 Energy: -2.003613576843521 Energy: -1.828602922675121 Energy: -1.5537697013211018 Energy: -1.703962793834584 Energy: -1.7739141900659239 Energy: -2.87889895199704 Energy: -0.9357757255442627 Energy: -3.817429705796087 Energy: -1.881284335480629 Energy: -1.3058026915887437 Energy: -1.3667526660960272 Energy: -1.5788416715119837 Energy: -5.30289484190981 Energy: -1.218599568880171 Energy: -1.8028473778299088 Energy: -1.4914816598336198 Energy: -1.3359257558589206 Energy: -0.9947081213571981 Energy: -1.4829695805986682 Energy: -1.7787355875187538 Energy: -1.965874545699557 Energy: -3.9133644806387933 Energy: -1.32803088344796 Energy: -1.4785248537125955 Energy: -2.973778567314568 Energy: -1.2802129985087398 Energy: -3.2693773146516607 Energy: -1.9008459906085933 Energy: -1.1465430911291503 Energy: -2.199743706639219 Energy: -2.876913288983538 Energy: -4.774938458968768 Energy: -3.940206736862904 Energy: -1.1640392827425607 Energy: -1.8973452219198494 Energy: -4.051358306663254 Energy: -2.514040405499141 Energy: -1.8969155263822015 Energy: -1.5545136323061544 Energy: -1.4740204412263929 Energy: -1.6251037645933386 Energy: -2.5738287076041035 Energy: -1.5408289954835475 Energy: -1.7911938588441296 Energy: -2.878225498070728 Energy: -1.4656133468608101 Energy: -1.8330374234795592 Energy: -2.0584127134186727 Energy: -4.1832997264127 Energy: -1.2653881998731065 Energy: -2.5692232374242567 Energy: -2.19014011229085 Energy: -1.7720146741845593 Energy: -2.0111807138750297 Energy: -1.651811803379248 Energy: -2.6185218214585255 Energy: -2.8995103525086963 Energy: -1.7765219885551302 Energy: -2.13194306480392 Energy: -1.3363471203249733 Energy: -1.8742942253414907 Energy: -1.5962918033739248 Energy: -1.593248400562845 Energy: -2.3174131411824956 Energy: -1.3607787856633897 Energy: -1.3793734694530948 Energy: -1.554821643919557 Energy: -1.1750537666170535 Energy: -1.5416807502614391 Energy: -1.8097331723431975 Energy: -1.3670561866836446 Energy: -1.2869131941576906 Energy: -1.5095689066668059 Energy: -1.3293023761098013 Energy: -1.2864066476522833 Energy: -1.3892932061826022 Energy: -1.5667871336485357 Energy: -1.3641031516669 Energy: -1.5514652007917438 Energy: -1.9294688301233898 Energy: -0.9536164921714758 Energy: -2.4735218966634225 Energy: -4.380078062593552 Energy: -2.9889199674404883 Energy: -1.2024327270198807 Energy: -1.828335026610055 Energy: -1.6040049096309241 Energy: -3.009832974120117 Energy: -1.7579578843118395 Energy: -1.2296933762792446 Energy: -1.6992360821900894 Energy: -2.8523888223774767 Energy: -1.40941889652855 Energy: -1.6433488048396447 Energy: -1.2001034660154644 Energy: -1.7524178949718654 Energy: -2.4303155145424076 Energy: -3.3976505383730244 Energy: -3.9729280880483766 Energy: -4.20481691006613 Energy: -1.4397797746779364 Energy: -3.799732654282656 Energy: -2.9029855575121872 Energy: -1.563238313771856 Energy: -2.8027635850722787 Energy: -2.495338560073004 Energy: -2.247557204393065 Energy: -1.2934342892374318 Energy: -1.7379829536281588 Energy: -1.284174365819013 Energy: -1.30356883820892 Energy: -1.5422171614060034 Energy: -1.5723340293675139 Energy: -1.1508053930406228 Energy: -1.31965688879218 Energy: -1.3219251958643305 Energy: -1.7380707376481743 Energy: -1.788301418647217 Energy: -2.5531688101271808 Energy: -1.569838787256681 Energy: -1.3746884581691479 Energy: -1.1327011362993633 Energy: -1.5677460354999582 Energy: -4.330530393287564 Energy: -0.9400042142331793 Energy: -1.668478287281441 Energy: -1.079607772913163 Energy: -3.3061179111877514 Energy: -4.111322848615827 Energy: -1.6122879560855405 Energy: -1.3716361771582886 Energy: -1.4956528307818093 Energy: -2.850229904674989 Energy: -4.610282520209394 Energy: -1.5056706777338715 Energy: -1.8955939368822965 Energy: -1.459556355125332 Energy: -1.5639312310103062 Energy: -1.9639709793022746 Energy: -1.689664569128066 Energy: -1.3403129256005466 Energy: -1.3295863430969428 Energy: -2.512539687670541 Energy: -3.9921355298307413 Energy: -1.439218058518727 Energy: -1.259984377808936 Energy: -1.150322566624868 Energy: -1.2112357613190896 Energy: -2.5620645306816088 Energy: -1.1760400501619142 Energy: -2.2481086709450926 Energy: -1.6069449034081207 Energy: -3.118351341912741 Energy: -4.070737680317177 Energy: -1.5304618362851197 Energy: -3.8514127551135884 Energy: -1.8294446612148254 Energy: -1.6508068507436335 Energy: -1.854648897523069 Energy: -1.1962160204917225 Energy: -1.6889448050503002 Energy: -1.6268765819672775 Energy: -1.5722217972787165 Energy: -1.5644994570444133 Energy: -1.3340885598633678 Energy: -1.4286648299219067 Energy: -1.7932011268277421 Energy: -1.4419853750393445 Energy: -1.3210151383095998 Energy: -3.0658372493677755 Energy: -1.2330069662311098 Energy: -2.5592845841416585 Energy: -1.6437347675259966 Energy: -1.3505161894549373 Energy: -3.7100023171080165 Energy: -1.5992962808891347 Energy: -1.2470666578360647 Energy: -1.524515877946499 Energy: -2.986658720771569 Energy: -1.9831761369056822 Energy: -1.5763780381754944 Energy: -1.3286469506739622 Energy: -1.4509071120736585 Energy: -2.4209782244354794 Energy: -1.673116394353263 Energy: -1.5203784206988626 Energy: -1.1928526713510066 Energy: -1.6057270515260673 Energy: -3.2918732059775424 Energy: -1.9812719071318592 Energy: -2.160095656593983 Energy: -1.2009069927642613 Energy: -1.2989941014195778 Energy: -1.485182750858461 Energy: -1.6450430932421354 Energy: -1.4967394548070403 Energy: -1.4650150774852695 Energy: -1.6714197347262783 Energy: -3.4418261744541905 Energy: -1.1330186365110175 Energy: -1.6934046773568612 Energy: -1.682584236892495 Energy: -1.5012448043988915 Energy: -1.9241619489508297 Energy: -2.0122934568589037 Energy: -1.3804419748616161 Energy: -1.5823464439260169 Energy: -1.3364322478617359 Energy: -1.387778912621893 Energy: -1.3917487912684412 Energy: -0.8595337096305422 Energy: -1.3439850848889991 Energy: -1.801344470377415 Energy: -1.8509942841793432 Energy: -3.513303863490896 Energy: -1.3532130958407558 Energy: -1.3776537951895185 Energy: -3.9496992874706986 Energy: -1.5441369913386664 Energy: -4.8036991783018905 Energy: -2.7149516240753995 Energy: -1.097255927873331 Energy: -3.018376775376816 Energy: -1.350914314924426 Energy: -3.4247942137386844 Energy: -3.8786146281174823 Energy: -2.4828266868145947 Energy: -1.3140869365778616 Energy: -1.6359784039804364 Energy: -3.4746619558862357 Energy: -1.8637172146040977 Energy: -1.8284365803887905 Energy: -1.3574040947711379 Energy: -2.5769192223467474 Energy: -4.155542810500106 Energy: -1.4024957748932643 Energy: -2.683899781846149 Energy: -1.5156928039237256 Energy: -3.577980166373074 Energy: -2.335577491229974 Energy: -4.85380321427515 Energy: -1.453375347750661 Energy: -1.934690165191516 Energy: -1.7059859890955564 Energy: -1.878413697756072 Energy: -2.689289942067743 Energy: -1.4451525639325131 Energy: -1.2754050313976337 Energy: -1.563475638953028 Energy: -2.129434936911868 Energy: -1.17099897618349 Energy: -1.5328736937760223 Energy: -1.5726581235028516 Energy: -1.4880253309039775 Energy: -3.431329610349004 Energy: -1.2782003126751458 Energy: -2.6608226706287823 Energy: -1.517914279550808 Energy: -1.1628222296298498 Energy: -1.038731307449609 Energy: -3.746734464589038 Energy: -1.2698915740900902 Energy: -1.4672196536035993 Energy: -2.3124221636007642 Energy: -1.4569906081299295 Energy: -1.6021083636176492 Energy: -2.266004078647147 Energy: -1.5102444360271172 Energy: -2.5274515363036554 Energy: -1.5603699861313414 Energy: -3.349088571095937 Energy: -2.641623515156554 Energy: -1.835410273082943 Energy: -4.371428175398303 Energy: -1.4598191560759939 Energy: -4.738552076217837 Energy: -3.032639596943758 Energy: -1.3866617393833631 Energy: -1.376635949123814 Energy: -2.289048632032424 Energy: -4.082519610342661 Energy: -1.2823102019571762 Energy: -1.48475284070452 Energy: -1.5837397133708198 Energy: -1.795286365577595 Energy: -1.5566897409839298 Energy: -3.0262751580469986 Energy: -3.3722594507840284 Energy: -2.9043040072080712 Energy: -1.7377148861333718 Energy: -2.4110814511317566 Energy: -1.8361049615810932 Energy: -1.5012357033576202 Energy: -2.4069228319276967 Energy: -2.4136518386457144 Energy: -3.483471800835965 Energy: -1.008932505043234 Energy: -3.8489223614914017 Energy: -1.3395097212799925 Energy: -1.5228323616474864 Energy: -1.6678905602060083 Energy: -1.2181892473804938 Energy: -1.6869337598904652 Energy: -1.2891346225633862 Energy: -1.765720328834957 Energy: -2.089686899790874 Energy: -1.2807357258418772 Energy: -1.8508227174179537 Energy: -1.1539298916286236 Energy: -2.1472336837709647 Energy: -1.221307361097717 Energy: -1.572683316655365 Energy: -1.389795138334055 Energy: -1.57421409557077 Energy: -1.1130555053453517 Energy: -1.887599534739581 Energy: -1.2266386008458634 Energy: -3.8923566346234275 Energy: -1.6499372526718288 Energy: -3.003163046955108 Energy: -1.5556730345129015 Energy: -4.402958719310526 Energy: -5.3475129973269535 Energy: -1.0575480205822203 Energy: -4.26255899416795 Energy: -2.10488485189792 Energy: -3.678196644797329 Energy: -1.3740616169779971 Energy: -1.4922321090768833 Energy: -1.5093618807981055 Energy: -1.6684307159763363 Energy: -3.7818649018527934 Energy: -1.4468445679940976 Energy: -1.5112423415955198 Energy: -1.6163242419566168 Energy: -3.3399778678174505 Energy: -2.0395592172602863 Energy: -4.656562166498216 Energy: -2.9015027110744396 Energy: -1.7075890507461005 Energy: -3.0864312690134423 Energy: -2.3016421018272655 Energy: -2.7369373967217614 Energy: -3.4925564803582057 Energy: -1.2906901418982295 Energy: -2.5268394742309708 Energy: -1.7568963275607568 Energy: -1.3036590849278245 Energy: -2.082454999143655 Energy: -1.2103139572314061 Energy: -1.5028160413563725 Energy: -1.274380208082014 Energy: -1.3996312246344746 Energy: -3.1248839881952923 Energy: -1.3211889251720952 Energy: -1.1340193795673466 Energy: -1.5023544725255964 Energy: -1.4216587075111882 Energy: -1.2667121126138876 Energy: -1.6693004107727307 Energy: -1.4382621350444322 Energy: -1.5541142101982839 Energy: -1.319445608729931 Energy: -1.3086134815628157 Energy: -1.670589171823332 Energy: -1.286673304018392 Energy: -1.4471264723943473 Energy: -2.163043960109665 Energy: -2.00545631483721 Energy: -1.9879453274202643 Energy: -1.225639543426175 Energy: -3.565935978154776 Energy: -2.451344468700253 Energy: -1.6972662336177329 Energy: -1.69085332879201 Energy: -1.4440502993365856 Energy: -1.7247267995344833 Energy: -1.4568706863565237 Energy: -2.1227743967930786 Energy: -1.1950989990486356 Energy: -1.6197262251489482 Energy: -1.4504926396496387 Energy: -1.9106550233104778 Energy: -1.8921486468297106 Energy: -1.1140859879294882 Energy: -1.8232950576560947 Energy: -1.23931107653734 Energy: -2.0805368124878876 Energy: -1.7964540462496754 Energy: -2.5671970863122873 Energy: -1.6544239469269448 Energy: -1.9209828796928985 Energy: -3.7828534634314384 Energy: -1.2001405828458647 Energy: -1.5704662346912845 Energy: -1.1515391142411702 Energy: -2.1478606904436996 Energy: -1.5418355052393353 Energy: -1.1082900033494558 Energy: -1.6193891221556718 Energy: -1.400721313682236 Energy: -4.273601481211714 Energy: -1.266790196688845 Energy: -1.22814768751555 Energy: -1.1949034698445122 Energy: -1.1858752278496623 Energy: -1.5688389341019737 Energy: -1.5013130143041413 Energy: -1.5847662963632114 Energy: -1.503626666155602 Energy: -3.0140817641404527 Energy: -1.4431640979670064 Energy: -1.6539993599294058 Energy: -3.5357497523064065 Energy: -1.623796491158941 Energy: -2.35012846996668 Energy: -1.432145591905079 Energy: -1.7406578666833397 Energy: -2.4539346503245016 Energy: -1.8010872653448673 Energy: -1.9459236317270832 Energy: -1.4011031798060833 Energy: -4.108590753538581 Energy: -1.1981684799159027 Energy: -1.3722829640935923 Energy: -1.9318716347234952 Energy: -1.5242301048670146 Energy: -1.7513376665508784 Energy: -1.5118914901091756 Energy: -2.1634994999993515 Energy: -1.2273248229000133 Energy: -1.4601364010927345 Energy: -1.5359465175343818 Energy: -2.68869030081383 Energy: -1.4578522498463915 Energy: -1.2591790791720299 Energy: -2.46487465401215 Energy: -4.10058047252 Energy: -1.8841930727983784 Energy: -1.3982156667086645 Energy: -3.306113063933195 Energy: -1.7001151373673813 Energy: -3.37973109495466 Energy: -2.1712531250029365 Energy: -1.7150463455078329 Energy: -1.766225741707597 Energy: -1.3686305793303197 Energy: -1.325973539945285 Energy: -1.148869090035239 Energy: -1.377936197752216 Energy: -1.4291852724765093 Energy: -1.2777565105972766 Energy: -1.5793811484988365 Energy: -1.8809410738600563 Energy: -1.2004521526060725 Energy: -1.517180397037007 Energy: -1.9352800020796133 Energy: -1.4039894025776416 Energy: -1.2483366306584338 Energy: -3.4921079764542897 Energy: -1.2055340511701063 Energy: -3.2031153405235337 Energy: -1.366704890487613 Energy: -1.3303498057073335 Energy: -3.6648477010009626 Energy: -1.2396142840861932 Energy: -1.3971117741115 Energy: -1.543945013468628 Energy: -2.6626114572442185 Energy: -1.7547456048347336 Energy: -1.755655220878124 Energy: -1.552315205661081 Energy: -1.339171986134191 Energy: -3.185296394041294 Energy: -1.7556623809597547 Energy: -1.4645673839677016 Energy: -0.9897491066432252 Energy: -2.1951612698090384 Energy: -1.4398624402500064 Energy: -4.294180834838664 Energy: -1.542727846420171 Energy: -1.287137940035137 Energy: -1.6542337590768845 Energy: -1.7618039360835267 Energy: -1.6084460504466405 Energy: -2.096904450626531 Energy: -4.010517077657129 Energy: -1.6701759066251964 Energy: -2.754278930242465 Energy: -2.106403522880172 Energy: -1.6524843708360477 Energy: -3.8745013535929864 Energy: -1.401974869520957 Energy: -4.886894108154093 Energy: -1.1431888054606874 Energy: -1.8794534587992417 Energy: -1.4569920094937645 Energy: -1.3335538941991743 Energy: -1.60998326617249 Energy: -1.3318316413444853 Energy: -1.4514761107190095 Energy: -2.992850002499196 Energy: -1.2800888437636793 Energy: -1.4357482891638043 Energy: -3.3327229372620604 Energy: -1.4878645602719676 Energy: -1.2391783079739043 Energy: -1.8105348670178258 Energy: -1.5535883416273917 Energy: -3.3550823233417586 Energy: -2.430457417015428 Energy: -1.4068563322933318 Energy: -2.580480820524997 Energy: -1.3386574633558452 Energy: -2.825863012212959 Energy: -1.563454286473415 Energy: -1.4247356266639992 Energy: -1.2460516217881612 Energy: -1.5932398778714425 Energy: -4.207797297307628 Energy: -1.6911701562972707 Energy: -1.285344685589494 Energy: -1.107137658063896 Energy: -1.566105449660838 Energy: -3.1224296980799813 Energy: -2.506658931188216 Energy: -1.5634953839713972 Energy: -2.932234069449102 Energy: -1.409028163020805 Energy: -4.391911836473374 Energy: -2.8948845669146084 Energy: -3.3897868489163003 Energy: -2.1332914440828374 Energy: -1.928823728167732 Energy: -2.036916994036105 Energy: -2.2767702923055952 Energy: -1.643540230533341 Energy: -1.6476803838831222 Energy: -1.4606373873771625 Energy: -2.2381121039090037 Energy: -1.7803920560877426 Energy: -1.5698860839315947 Energy: -2.070285814353112 Energy: -1.856368406345518 Energy: -2.890040702046982 Energy: -1.2667045726381345 minimum gb energy = -5.3475129973269535 eV minimum distance = 2.20004388767665 Angstroms sigma value = 105 ======================================== theta = 38.572650822227786 ======================================== Energy: -1.0079199039085178 Energy: -1.5685862738105703 Energy: -1.6382629547358663 Energy: -1.8451291568647745 Energy: -1.321467044153756 Energy: -2.500618807732447 Energy: -1.5683869971637856 Energy: -1.3496907918148513 Energy: -1.838773257458302 Energy: -1.2037533971040706 Energy: -1.2542560511349585 Energy: -1.08946401311062 Energy: -1.3520712058850777 Energy: -2.872712287614204 Energy: -1.3453713663674016 Energy: -1.2025560671170104 Energy: -0.8701328280497157 Energy: -1.2392154055639295 Energy: -1.7370065541236626 Energy: -1.0358174336983745 Energy: -0.9493361290416005 Energy: -1.2914841009672775 Energy: -1.017112134473309 Energy: -1.0812931854725552 Energy: -0.974729271786469 Energy: -0.9936543224642825 Energy: -1.3197410906398885 Energy: -1.272820073008276 Energy: -0.8815874451560635 Energy: -1.0350891581011177 Energy: -1.2280228478771147 Energy: -1.7642168357960963 Energy: -1.4977128701105817 Energy: -1.0436953307834196 Energy: -2.8473377004267686 Energy: -0.9978093857366656 Energy: -2.43596254341168 Energy: -1.1318406489072281 Energy: -1.0517823114558282 Energy: -1.1907851433794805 Energy: -1.4329091772333828 Energy: -1.1094539530032992 Energy: -1.2080060299492699 Energy: -1.4561235811376532 Energy: -2.7534746500620124 Energy: -0.9425129176673319 Energy: -1.4943220399843125 Energy: -1.2972933284703003 Energy: -1.473141297962184 Energy: -2.9174546465888094 Energy: -1.6130377379668661 Energy: -1.1035909410322113 Energy: -1.6411787071233837 Energy: -2.652546327281838 Energy: -1.8768366567595705 Energy: -1.7895838947956444 Energy: -1.408457947087712 Energy: -1.6566339905470517 Energy: -1.513702997006832 Energy: -1.5650098011155995 Energy: -1.27588868249956 Energy: -1.7692623370355198 Energy: -0.9021167203413486 Energy: -1.3412049654912064 Energy: -1.386455963442904 Energy: -1.2828641662260323 Energy: -1.1515247572526497 Energy: -1.1889327760950998 Energy: -1.844754606144625 Energy: -1.0854290329934453 Energy: -1.0088396096596979 Energy: -1.0048643769301941 Energy: -1.1913490620006613 Energy: -1.27067082015625 Energy: -1.0069158031791516 Energy: -2.7324268631187123 Energy: -1.0841580237500585 Energy: -1.3470111794727135 Energy: -1.1331351370498195 Energy: -0.9322038842286108 Energy: -1.2835489874773793 Energy: -0.9142890033329849 Energy: -3.0242801342541537 Energy: -0.9683474529968457 Energy: -0.8036449582996904 Energy: -0.9339081065722331 Energy: -1.5869416764644642 Energy: -2.7098137734812595 Energy: -0.9301158882855327 Energy: -1.2397880720909817 Energy: -1.5631929088261873 Energy: -0.8979729461353905 Energy: -0.9729304085358946 Energy: -1.4307148672007122 Energy: -1.2143809465237272 Energy: -1.4662554810529436 Energy: -1.041110835922113 Energy: -0.8762237614208261 Energy: -1.23318441348083 Energy: -1.1860414432909887 Energy: -1.2562515635935947 Energy: -1.1643221296908859 Energy: -1.2988558916605697 Energy: -1.2567501228604934 Energy: -1.3891623501098058 Energy: -1.2450979716398551 Energy: -1.193782952548741 Energy: -1.0650841108716083 Energy: -1.3227192482877308 Energy: -1.3301672820282957 Energy: -1.816437329394254 Energy: -0.9396611239282655 Energy: -1.1355481764528559 Energy: -1.2136880192669361 Energy: -3.4070767779533204 Energy: -1.188970280597187 Energy: -1.072781014558179 Energy: -1.609125912394602 Energy: -0.9879766168258575 Energy: -1.3432894685983874 Energy: -1.2408470043799185 Energy: -0.9965584526045151 Energy: -1.2913238706542594 Energy: -1.257706807465909 Energy: -2.992544576335782 Energy: -1.0624392889590535 Energy: -0.9137968564632817 Energy: -1.6608470375365996 Energy: -1.1734055159759456 Energy: -2.7586110450103853 Energy: -1.1336685303247709 Energy: -1.0076395656028674 Energy: -1.0745981425565063 Energy: -3.310812442106476 Energy: -1.1715974756471037 Energy: -1.0191304223549225 Energy: -1.4487457306790157 Energy: -1.2473904202651203 Energy: -1.2464501455719428 Energy: -1.6710654006103123 Energy: -1.0478296348594853 Energy: -1.0831060145484124 Energy: -0.9577697938832651 Energy: -1.745739805765961 Energy: -1.427192933684634 Energy: -1.3568030584934838 Energy: -0.9735981015223706 Energy: -1.1212233805164462 Energy: -1.0510166389551603 Energy: -1.1619572372629385 Energy: -1.0093177406031026 Energy: -1.3077173237695847 Energy: -1.4559440333511173 Energy: -1.1423481721117832 Energy: -1.21551707992156 Energy: -0.9834603970092302 Energy: -1.181216720518485 Energy: -1.0765154500354883 Energy: -1.1038105813672554 Energy: -1.1047253325160387 Energy: -2.6911402544861227 Energy: -1.0087794124408325 Energy: -1.4094168631590431 Energy: -2.827697005351152 Energy: -3.518918346230405 Energy: -3.6374869530951828 Energy: -0.9003297654198984 Energy: -0.9935122336634032 Energy: -0.8508070193756213 Energy: -3.1115541866548457 Energy: -1.447764374847206 Energy: -0.8638755878868466 Energy: -0.929994240542886 Energy: -1.4799467361143839 Energy: -1.1536253994085794 Energy: -1.4600727045189656 Energy: -1.0105170725494255 Energy: -1.0861475404812027 Energy: -1.5152942826265812 Energy: -1.368877618220889 Energy: -2.9187057445085016 Energy: -0.9222584532167976 Energy: -1.2977774552119945 Energy: -1.2166284245594294 Energy: -1.2018948692548632 Energy: -1.1755082315645986 Energy: -0.806240879279007 Energy: -0.9966613288877971 Energy: -1.3341306074384869 Energy: -1.2746997417548154 Energy: -1.0281711577137094 Energy: -1.0886049956775457 Energy: -2.3361612637765865 Energy: -0.9886556171960592 Energy: -0.8239251545494518 Energy: -1.0523065804913991 Energy: -1.5032854482051103 Energy: -1.1181024525004237 Energy: -1.4144726634501041 Energy: -0.9800559388205621 Energy: -1.1996409301100075 Energy: -1.136007510042739 Energy: -1.0789005548003587 Energy: -3.471022484964817 Energy: -1.3556618557490805 Energy: -1.075964277249041 Energy: -0.9420144612937261 Energy: -0.8329240013688907 Energy: -1.2604893739187848 Energy: -0.8278916827200962 Energy: -1.2926930602344198 Energy: -2.8937216717130876 Energy: -1.0240393309773377 Energy: -1.1098394071832143 Energy: -3.6668698573550893 Energy: -1.7635779608764774 Energy: -1.3951520228750687 Energy: -0.9862777923401311 Energy: -1.0630604161737285 Energy: -1.4960206815158914 Energy: -1.4945476726984464 Energy: -1.632011219500286 Energy: -2.253580387605965 Energy: -0.9941529567246735 Energy: -1.4250238486580893 Energy: -1.5235338225587924 Energy: -2.203884364959266 Energy: -1.4302924062367954 Energy: -1.464509189242888 Energy: -1.5676317930846668 Energy: -1.4161776925153984 Energy: -1.2412312395783682 Energy: -1.24138479092452 Energy: -1.0984036309867469 Energy: -3.7352704535022827 Energy: -1.4663110061072375 Energy: -1.2074928082238625 Energy: -1.2490461145083933 Energy: -1.0822327880489557 Energy: -2.475089376687736 Energy: -1.0123000106965714 Energy: -1.0891644965178868 Energy: -1.28435891603806 Energy: -0.9389032048697049 Energy: -1.1026766296451935 Energy: -1.0577141991003414 Energy: -0.977487140491377 Energy: -1.0339107845627291 Energy: -1.0335852207752276 Energy: -1.0828026929291452 Energy: -1.10021589775451 Energy: -1.1187800138904036 Energy: -0.8864299572121508 Energy: -1.5391818675593145 Energy: -0.8573330959502364 Energy: -1.1997356180408578 Energy: -1.5792236608301047 Energy: -0.8132760448214275 Energy: -1.4565790659795543 Energy: -0.9925958894748104 Energy: -1.2612343562292483 Energy: -1.2194120812215108 Energy: -1.3569460117912093 Energy: -1.707528072943798 Energy: -0.9815811883224519 Energy: -1.30277449061221 Energy: -1.5381223203535395 Energy: -1.380675197208408 Energy: -1.141210128535141 Energy: -0.8798527413950347 Energy: -1.5174472836533406 Energy: -1.2344207543917496 Energy: -1.4714292023335334 Energy: -0.8032061978275928 Energy: -1.3194092734136262 Energy: -1.3322974490891382 Energy: -2.9558706721207266 Energy: -1.380327279017576 Energy: -1.5297703060158756 Energy: -1.548940960437767 Energy: -1.2896193335517512 Energy: -1.6062297260243272 Energy: -1.2644228893693026 Energy: -1.4749896618648317 Energy: -1.2938865246532494 Energy: -1.4209484694912542 Energy: -1.3867338081793843 Energy: -0.9830088846851573 Energy: -2.2601785568854202 Energy: -1.3336321505288846 Energy: -0.9922180491991079 Energy: -1.2684592315636205 Energy: -1.020322558611298 Energy: -1.08517292966896 Energy: -1.2713421799709745 Energy: -1.062960208632129 Energy: -1.452539254676812 Energy: -0.8308157272106208 Energy: -1.2277787531128161 Energy: -1.3620210285433958 Energy: -1.1006581317339388 Energy: -1.1130284120036644 Energy: -2.3282651703895447 Energy: -1.048787213698987 Energy: -2.533127622442648 Energy: -1.148353133140246 Energy: -1.2066513256183895 Energy: -1.9789770578819534 Energy: -1.1869987031910412 Energy: -1.3174685990279358 Energy: -1.9646953795582773 Energy: -1.3025745098366943 Energy: -0.9174945312128623 Energy: -1.6149771322096942 Energy: -1.4506335480025994 Energy: -1.1505760187452982 Energy: -1.3072377336336387 Energy: -1.244262233708759 Energy: -1.6292453895454704 Energy: -1.4754945397886432 Energy: -3.2258708347482963 Energy: -1.31517835225384 Energy: -1.2275213283299136 Energy: -0.9002034730245494 Energy: -1.19552420247963 Energy: -2.7836181102341895 Energy: -1.1439874748738237 Energy: -1.1925416441413057 Energy: -1.5506945251437607 Energy: -1.161449699456055 Energy: -1.2751129188311117 Energy: -3.028865249016162 Energy: -1.029832817907511 Energy: -1.0371986188154994 Energy: -0.9360303212622977 Energy: -2.8261819456116384 Energy: -1.9606317436313934 Energy: -0.9698019891621608 Energy: -2.4227594600283626 Energy: -0.7612851272006655 Energy: -1.3825971406204116 Energy: -1.3070890357147553 Energy: -1.499112965098059 Energy: -1.216689379939603 Energy: -1.7439324574643411 Energy: -1.3614276890039378 Energy: -1.4138006765272038 Energy: -1.499923704113908 Energy: -1.316933495161716 Energy: -1.4763166815857636 Energy: -2.7598860187319674 Energy: -1.263734415203534 Energy: -2.2043822197188794 Energy: -2.060709515297524 Energy: -1.0883965631070796 Energy: -3.0878544518912956 Energy: -1.3290881470985703 Energy: -0.9981804139145789 Energy: -1.2932685491837734 Energy: -1.2652827394598676 Energy: -1.4208776684774183 Energy: -1.0602471647164873 Energy: -0.914681249073346 Energy: -2.7466422085831455 Energy: -1.0248508788552446 Energy: -3.5684775298783835 Energy: -0.8838757353631035 Energy: -0.790820348127004 Energy: -1.503552961069403 Energy: -1.022997907403952 Energy: -1.45951523994985 Energy: -1.0019076089007484 Energy: -1.1078852440037068 Energy: -1.1885132562496707 Energy: -0.8549867762299417 Energy: -1.1396258947644564 Energy: -1.5389566311657796 Energy: -1.2620926636373213 Energy: -1.0543686100119953 Energy: -0.8014700474292773 Energy: -1.2280456097917747 Energy: -1.4632082450656683 Energy: -1.9507597848655611 Energy: -1.0589138336897848 Energy: -2.252136585442197 Energy: -1.168808610266096 Energy: -1.6593407880172484 Energy: -2.9493085634301024 Energy: -1.3841946485434549 Energy: -1.1188357874185602 Energy: -1.5561472263956277 Energy: -1.6498215103901948 Energy: -1.3272444004330206 Energy: -1.3927149876119227 Energy: -1.2443981320621365 Energy: -1.5966023609235656 Energy: -1.6217988686392557 Energy: -1.584337631696565 Energy: -1.33504656693151 Energy: -1.2219332978144826 Energy: -1.216423925976479 Energy: -2.447442376554781 Energy: -1.6034590294098137 Energy: -1.436718476433956 Energy: -1.2150709876847998 Energy: -1.1874352596155957 Energy: -2.5549602820319657 Energy: -1.7688262602776712 Energy: -1.6871952686440723 Energy: -1.1117009039654135 Energy: -1.225451148862109 Energy: -1.1721012616801203 Energy: -1.0333337407273318 Energy: -1.3739685412799896 Energy: -0.7061929858638394 Energy: -1.0274482915633223 Energy: -1.0584144183475142 Energy: -0.8157216061152165 Energy: -0.9553204967599587 Energy: -0.8635820152567525 Energy: -1.4631969267379297 Energy: -1.1620990602280705 Energy: -1.1212555982119385 Energy: -1.9314569083552242 Energy: -1.1810038884059317 Energy: -1.9884311372838923 Energy: -0.9752735057189268 Energy: -1.0706367830536858 Energy: -3.1227995948902874 Energy: -1.032246312252046 Energy: -1.3920642347976304 Energy: -0.9597167311522891 Energy: -1.239271867735576 Energy: -2.9384689619744244 Energy: -0.9917304900898909 Energy: -1.634068551440398 Energy: -1.0731923854451728 Energy: -1.2832958527602745 Energy: -1.24703207576786 Energy: -1.1160885694711702 Energy: -1.0137460583451698 Energy: -1.3869507312348743 Energy: -1.2098727314822237 Energy: -1.509444675701881 Energy: -1.3651322281707385 Energy: -1.0262827123045268 Energy: -1.3768129228833252 Energy: -1.2872865931877797 Energy: -1.4247086233223463 Energy: -1.276060657313729 Energy: -1.1647965185193256 Energy: -0.9254703550840448 Energy: -2.0137148261145397 Energy: -1.2602306903985456 Energy: -1.5912329937226157 Energy: -1.292130949537903 Energy: -0.9624656116877913 Energy: -1.1213541481228548 Energy: -1.1376228012963463 Energy: -0.9439625128841065 Energy: -1.1353367892500137 Energy: -1.6187769448787503 Energy: -1.081658806675168 Energy: -1.2079358370795836 Energy: -1.2110390756362615 Energy: -1.4995981697032241 Energy: -1.3611464026074056 Energy: -1.2454639152927445 Energy: -1.3536394203685485 Energy: -1.3688191618022363 Energy: -1.3396752585663096 Energy: -1.3035425593211434 Energy: -1.1964391523261453 Energy: -1.1956386474267973 Energy: -0.8684297435782407 Energy: -2.5113268661357564 Energy: -1.1195460963915829 Energy: -1.1381521152851903 Energy: -1.417979806446431 Energy: -1.296893197576417 Energy: -1.0311728505841724 Energy: -1.4863769114203547 Energy: -0.9984180370160992 Energy: -1.1903928190059043 Energy: -1.1897307559277972 Energy: -1.2752307661100446 Energy: -1.108324327370553 Energy: -3.4237156473381107 Energy: -1.1134772473434769 Energy: -1.571737675482988 Energy: -1.6421676851816394 Energy: -0.9427004071061386 Energy: -1.2771506694100236 Energy: -1.1200604753249008 Energy: -1.027420222827849 Energy: -1.386519172221622 Energy: -1.059010313923066 Energy: -3.50442810719495 Energy: -1.0843691282299142 Energy: -1.272630171081277 Energy: -1.6280954353906998 Energy: -1.3242865237572392 Energy: -1.0771642995040411 Energy: -2.703213508722402 Energy: -1.3231906497094386 Energy: -2.2568865404152207 Energy: -2.33749683628756 Energy: -1.4870978531588952 Energy: -1.4531239908052034 Energy: -0.8751484393570212 Energy: -1.0316893157297633 Energy: -1.585085675013905 Energy: -1.4296482276134461 Energy: -1.6484406084521206 Energy: -1.7061508328614217 Energy: -1.542995865552436 Energy: -1.7386351524132602 Energy: -1.6904268985707231 Energy: -1.9033196951382576 Energy: -1.9459430183744968 minimum gb energy = -3.7352704535022827 eV minimum distance = 2.22757445687264 Angstroms sigma value = 165 ======================================== theta = 44.41530859719298 ======================================== Energy: -0.8779439826731735 Energy: -1.999026389766302 Energy: -1.004553462085915 Energy: -1.972933974068193 Energy: -1.7488132789399977 Energy: -1.500334770409859 Energy: -1.9967037084048227 Energy: -1.0029818104885422 Energy: -1.9973370710037464 Energy: -1.7450418284352043 Energy: -1.7581079569895228 Energy: -2.07473989676409 Energy: -1.628383283903218 Energy: -1.9446078305320453 Energy: -1.8138545497806937 Energy: -1.8704588537480353 Energy: -2.01580030218025 Energy: -0.9969335754524317 Energy: -1.0946459294684194 Energy: -1.8558130568819968 Energy: -1.8979481894366241 Energy: -1.8747191666059129 Energy: -1.8298434943058688 Energy: -1.852159280728103 Energy: -1.6940628847936317 Energy: -1.8962054502797516 Energy: -2.004117770548136 Energy: -2.0519637369813144 Energy: -1.89779346234469 Energy: -1.8126669150298835 Energy: -2.060611639527345 Energy: -0.9663871545889267 Energy: -1.7882756367869668 Energy: -1.9409089256090886 Energy: -1.8214111945438092 Energy: -1.9312029033196205 Energy: -0.8721002072560523 Energy: -1.9234636821159126 Energy: -1.8760051597197906 Energy: -1.7925761072572681 Energy: -1.9996531903157388 Energy: -1.5541597379418848 Energy: -1.9986890434644762 Energy: -1.98848052851395 Energy: -1.8787778327541917 Energy: -1.986715884175079 Energy: -1.1959977405279882 Energy: -2.023958617075754 Energy: -1.927019793039948 Energy: -1.8748975726696044 Energy: -1.5091168771299823 Energy: -1.5738926723215108 Energy: -1.9923839714413851 Energy: -1.8508319522222063 Energy: -1.963953014073259 Energy: -1.5871261535807208 Energy: -1.6149646011379524 Energy: -1.983884567377055 Energy: -1.8851998248127788 Energy: -1.9906003138122677 Energy: -1.7755090614832616 Energy: -1.6863285170383255 Energy: -1.8583033524805288 Energy: -1.0069529869063005 Energy: -1.96249386219725 Energy: -1.7447153581588457 Energy: -1.8286020923677488 Energy: -1.8585787006976358 Energy: -1.0078790993024471 Energy: -1.9750873982958859 Energy: -1.5210328814767606 Energy: -1.61968254963856 Energy: -1.918663038134644 Energy: -1.9861582611307391 Energy: -1.9056692246117468 Energy: -1.9419684689443484 Energy: -1.9780466912238739 Energy: -2.007074032958977 Energy: -1.8449755490184074 Energy: -1.7440808646289243 Energy: -1.650841821012016 Energy: -1.9069913595653845 Energy: -1.0016811707994309 Energy: -1.9812208523379613 Energy: -1.5764510709005595 Energy: -1.612992845042219 Energy: -1.9551445026718663 Energy: -1.0061017680457116 Energy: -1.9875977136990408 Energy: -1.9104338642461145 Energy: -1.1501817404742691 Energy: -1.884623243670375 Energy: -0.8734302888356252 Energy: -1.8548356278084506 Energy: -2.0584884034355713 Energy: -0.9661256999019245 Energy: -1.8523474674288334 Energy: -0.8745073134181702 Energy: -1.864818312542404 Energy: -2.116043130569984 Energy: -1.9424276169334436 Energy: -1.9539372279230802 Energy: -1.9271291507661688 Energy: -1.8669794771220432 Energy: -1.5300124298545232 Energy: -1.913681999502023 Energy: -1.9638711274988878 Energy: -1.8462959997498734 Energy: -1.868269047006242 Energy: -1.8164372171322418 Energy: -1.9245423264791885 Energy: -1.006685163954602 Energy: -1.6355504207580904 Energy: -0.8443328737727543 Energy: -1.8497302306328078 Energy: -1.9091503248810486 Energy: -1.0286400894782168 Energy: -1.5943302451246268 Energy: -1.7405996900713392 Energy: -1.8556645223775394 Energy: -1.4960924134383515 Energy: -1.6460616746096552 Energy: -1.9967564632246468 Energy: -1.8846470654497582 Energy: -1.0071879258923968 Energy: -1.4986563851400931 Energy: -1.2681563337693686 Energy: -1.9967312208860903 Energy: -1.7313547727925116 Energy: -1.9893925150609673 Energy: -1.8755551761396538 Energy: -1.7838309004753983 Energy: -1.936993813283 Energy: -1.8071113815654363 Energy: -1.9673835198834486 Energy: -1.908767576784784 Energy: -1.5588820779275132 Energy: -1.9927980238319714 Energy: -1.794536222436021 Energy: -1.7665989303140772 Energy: -2.1695232736266292 Energy: -1.7511835869295187 Energy: -1.994006558895465 Energy: -1.004677060531287 Energy: -1.9340167966186255 Energy: -1.9540822794185881 Energy: -1.8619545044566055 Energy: -1.9560656748394556 Energy: -1.9945076271899373 Energy: -1.8710502740070636 minimum gb energy = -2.1695232736266292 eV minimum distance = 2.30215660895252 Angstroms sigma value = 41 ======================================== theta = 52.20027756457278 ======================================== Energy: -2.011502905552086 Energy: -2.3317766106547473 Energy: -2.9481970678455625 Energy: -5.346262545232272 Energy: -2.787232642245998 Energy: -2.284654973578485 Energy: -2.0273656042190034 Energy: -2.4594451442022605 Energy: -4.017392198016153 Energy: -3.67731001987651 Energy: -2.499140437102795 Energy: -2.591023225017093 Energy: -2.002619252219644 Energy: -2.266014245042365 Energy: -1.9487707448220102 Energy: -2.1211905597338525 Energy: -2.038369256550455 Energy: -2.2454901343347706 Energy: -2.409807526651684 Energy: -1.9109494540242233 Energy: -2.272201637833133 Energy: -2.1273596767882483 Energy: -2.009561136770962 Energy: -2.128194236565529 Energy: -2.259328304786491 Energy: -2.1432878596021037 Energy: -2.259878209124196 Energy: -2.0488746828256756 Energy: -2.2365128216243964 Energy: -2.3937097201596296 Energy: -4.173057332569416 Energy: -2.0434973984580442 Energy: -4.732759206443803 Energy: -2.2289048549290675 Energy: -3.852387790491479 Energy: -2.0812766803262304 Energy: -2.076084817078993 Energy: -2.258500167530614 Energy: -1.9659786369446126 Energy: -2.1672314615469 Energy: -2.7484496720161635 Energy: -2.858509967603209 Energy: -2.341422091449403 Energy: -2.327859583856166 Energy: -2.501567723010434 Energy: -2.303316539617938 Energy: -2.261003254549968 Energy: -1.9541556979538715 Energy: -2.1935813106969424 Energy: -2.583829760635811 Energy: -2.2771133244997044 Energy: -2.2220806136462006 Energy: -2.0187623405168766 Energy: -2.508177575403378 Energy: -1.9310987033207003 Energy: -2.0426871277064502 Energy: -1.8979098908915388 Energy: -2.1551842886393606 Energy: -2.2808889187804446 Energy: -2.2158871788041616 Energy: -2.1956229473479616 Energy: -3.7187117532851293 Energy: -1.9140501352194477 Energy: -2.270740081326701 Energy: -1.8631898453512978 Energy: -2.479035138499622 Energy: -2.139479973283573 Energy: -2.1475128188039485 Energy: -2.4385799186617083 Energy: -1.7015525589212435 Energy: -4.140054339824597 Energy: -2.196100142406324 Energy: -2.6386160100163476 Energy: -3.838212114072977 Energy: -2.0860768821708984 Energy: -3.563754980240307 Energy: -3.8883961613702223 Energy: -1.9945611460667725 Energy: -3.2086300524316083 Energy: -2.259173448673426 Energy: -4.88713682364666 Energy: -2.315759358896595 Energy: -2.245976409946589 Energy: -2.259730973745572 Energy: -2.4361600725143977 Energy: -4.095899320452616 Energy: -3.473154227560667 Energy: -1.9390467223450556 Energy: -2.23055581929261 Energy: -2.751102223785142 Energy: -1.8967547739410855 Energy: -2.1495990002525276 Energy: -2.139378785513349 Energy: -2.3691732275018453 Energy: -2.0691668858209162 Energy: -1.971367454233774 Energy: -2.1362183150553413 Energy: -5.4304289569814745 Energy: -1.862429631288589 Energy: -2.3171326965773136 Energy: -2.8816349177617164 Energy: -4.742542262815057 Energy: -2.1641912771858194 Energy: -3.0300633777041517 Energy: -2.4631349746344946 Energy: -2.170536467587086 Energy: -2.275353759761222 Energy: -2.3315864210821524 Energy: -5.063531034005987 Energy: -2.429544665376205 Energy: -2.3320469408818703 Energy: -4.647820646462705 Energy: -2.1829087735008588 Energy: -3.1403142636958963 Energy: -1.9925476664707982 Energy: -1.9559594189824843 Energy: -2.6155648452120293 Energy: -5.316561439141894 Energy: -2.113925882873738 Energy: -1.9414524457021196 Energy: -4.898089013940403 Energy: -2.523303749343364 Energy: -2.43749502989177 Energy: -2.177730207372161 Energy: -1.8673048139364417 Energy: -2.21249104686352 Energy: -1.976624007156935 Energy: -2.7450484777522877 Energy: -3.940795332109715 Energy: -1.7780779688662336 Energy: -2.4759666951504316 Energy: -5.22890432510403 Energy: -1.8974915922966147 Energy: -2.0259512997263522 Energy: -2.0455280790978416 Energy: -2.2861883662437807 Energy: -5.353901677654084 Energy: -2.039463656694699 Energy: -2.6018718872311646 Energy: -2.1762906685254793 Energy: -3.675878560855845 Energy: -2.1712912993493476 Energy: -2.5245258522214282 Energy: -1.5198497418586958 Energy: -1.896865202741308 Energy: -2.3243150033507374 Energy: -1.9398482608916994 Energy: -2.3958431616809497 Energy: -2.8911519119862623 Energy: -1.9937687141374525 Energy: -1.9247675143702354 Energy: -2.3715106940304547 Energy: -2.6584988024763923 Energy: -1.9803973735967848 Energy: -2.002663132322812 Energy: -1.9222626476692808 Energy: -2.0932481227829856 Energy: -2.329677939837437 Energy: -4.842112888459631 Energy: -2.1504133246477486 Energy: -5.363084809858889 Energy: -1.9848478696655365 Energy: -4.480507665896924 Energy: -2.8073795207063164 Energy: -2.0440085823887832 Energy: -2.067302709385676 Energy: -1.825761397984461 Energy: -2.0748758611292057 Energy: -3.1589888471712895 Energy: -2.078525506638615 Energy: -2.0888245403058443 Energy: -1.8389326264562467 Energy: -2.0073887148627736 Energy: -2.4812081042629766 Energy: -1.8968913722605563 Energy: -2.116817804939983 Energy: -1.9030671928396299 Energy: -2.10335016414244 Energy: -2.6645997240097175 Energy: -2.0061976937928994 Energy: -2.9846201845648457 Energy: -2.0794443022359146 Energy: -1.8590900828812742 Energy: -2.3679747853765725 Energy: -2.1969447836661464 Energy: -2.7791607735113324 Energy: -2.5221210029791523 Energy: -2.216760765302201 Energy: -2.581771473360243 Energy: -2.0561673178666227 Energy: -2.5306574990574893 Energy: -3.4356349685215886 Energy: -2.031707415342387 Energy: -2.5235578893437154 Energy: -2.539124683914897 Energy: -2.4269873193544154 Energy: -2.319679184645294 Energy: -2.5704656199126488 Energy: -2.722135344303114 Energy: -1.9370852378754149 Energy: -2.164443115468342 Energy: -4.795665602022402 Energy: -1.9006322506444437 Energy: -3.0294308699838206 Energy: -2.4521997956446135 Energy: -2.207370735478478 Energy: -5.476621264912441 Energy: -3.8541895544074425 Energy: -2.7393526666610293 Energy: -2.248498237585292 Energy: -2.0762960756445255 Energy: -1.8200468490810846 Energy: -2.1056843464964 Energy: -1.9887584308272739 Energy: -2.050999682816892 Energy: -2.171812836051467 Energy: -2.059827692011175 Energy: -1.9911680493880666 Energy: -1.6617088757220273 Energy: -2.025652563297562 Energy: -2.1641320368585673 Energy: -2.338477889594153 Energy: -2.4205877339049606 Energy: -2.0656770567421496 Energy: -1.987889268253734 Energy: -2.145582984681815 Energy: -2.2317628756750914 Energy: -2.4534397440391276 Energy: -1.891974648875004 Energy: -4.676361244581179 Energy: -2.1250465581846223 Energy: -5.047498503725139 Energy: -2.1134944712635146 Energy: -2.4087101063156955 Energy: -5.136698204920319 Energy: -2.6918454245119654 Energy: -4.63020265514321 Energy: -2.2295705670945596 Energy: -2.1056293009611076 Energy: -4.83091698777595 Energy: -2.094598554194783 Energy: -2.010328862476419 Energy: -1.9618450179150526 Energy: -2.198861080898698 Energy: -4.667288312595575 Energy: -2.116899799796656 Energy: -2.0631084005964233 Energy: -1.8165107644796197 Energy: -1.8786641620090574 Energy: -5.050640795754249 Energy: -2.2774698141007237 Energy: -1.9723685891394904 Energy: -2.105605669107714 Energy: -1.8879407209726042 Energy: -2.44517841978283 Energy: -2.510430816776928 Energy: -2.0659889744156694 Energy: -2.566980460931111 Energy: -1.9571696231728888 Energy: -1.8676002294714815 Energy: -1.858987180159464 Energy: -1.9133084633841657 Energy: -2.3199950348380542 Energy: -5.187292029397742 Energy: -1.988032618514646 Energy: -2.378688414056187 Energy: -2.5899861298349016 Energy: -2.1687156696527063 Energy: -2.4362303166069004 Energy: -4.889937861273354 Energy: -1.9048027881012275 Energy: -2.2324867904666905 Energy: -2.2751931026975463 Energy: -2.0210489864847543 Energy: -1.675170857016143 Energy: -2.217488884656334 Energy: -1.7055365835998384 Energy: -2.025254888942046 Energy: -5.105546869661579 Energy: -2.108717661448285 Energy: -2.1826670030859456 Energy: -4.656004813036204 Energy: -1.8255327715225946 Energy: -2.047434009685329 Energy: -2.1054831860732603 Energy: -4.319168274308371 Energy: -5.042078267778985 Energy: -1.8027110040327088 Energy: -2.428164553125114 Energy: -2.7093327572667265 Energy: -2.0826776750905496 Energy: -2.264141005104459 Energy: -2.2671672186605942 Energy: -2.9512757301079717 Energy: -2.235446275600662 Energy: -1.974856577926743 Energy: -2.291118068283348 Energy: -2.8510700033913436 Energy: -2.230101777079605 Energy: -2.033082333085949 Energy: -2.4601936494335126 Energy: -2.0009864962326325 Energy: -2.2900710261502044 Energy: -2.0822422673511167 Energy: -2.1339981638667695 Energy: -2.1197701127294555 Energy: -2.4896565884575756 Energy: -1.7466157405847023 Energy: -1.9394691367998014 Energy: -2.7731487398335175 Energy: -2.31098635899266 Energy: -2.0340750698564953 Energy: -2.2075941906971033 Energy: -2.5372640559625634 Energy: -2.0326656051126095 Energy: -4.511400536621806 Energy: -2.2194547472900874 Energy: -2.3031804282109682 Energy: -2.6942991548333466 Energy: -2.002830446843171 Energy: -3.505598199277116 Energy: -2.520003212251677 Energy: -2.5241081145778135 Energy: -1.9937115713428613 Energy: -2.1602686375752707 Energy: -2.623464220051634 Energy: -1.9879768804503457 Energy: -2.049210263076385 Energy: -2.0570841221046474 Energy: -2.0078738462927306 Energy: -2.811695006923124 Energy: -2.4687042592872164 Energy: -2.199293861049874 Energy: -2.2782856927841366 Energy: -3.560600479681705 Energy: -1.928659984178471 Energy: -5.074356050712556 Energy: -2.0905671783116304 Energy: -2.0866638265348523 Energy: -1.8873458916412165 Energy: -2.4343026750570673 Energy: -1.7841397911695036 Energy: -2.0472332286806756 Energy: -2.6336082813297104 Energy: -2.696745311860484 Energy: -2.2388702361231005 Energy: -2.042641127083521 Energy: -1.9766009694522275 Energy: -2.598967687194371 Energy: -2.151916415041965 Energy: -1.8830537844008968 Energy: -2.7858263329776873 Energy: -3.1639040357920063 Energy: -2.1634748757321747 Energy: -2.1805922845110146 Energy: -2.20269350400005 Energy: -1.6880965641336565 Energy: -3.38342108223143 Energy: -1.9856307205730095 Energy: -4.881026426633941 Energy: -2.2518534842979525 Energy: -2.255989154418432 Energy: -5.286620053791723 Energy: -5.072381512953221 Energy: -4.215457530856939 Energy: -2.1856627896074072 Energy: -2.6880289217231015 Energy: -5.050915823511446 Energy: -2.0249094535729593 Energy: -2.0990555695950963 Energy: -1.7407827358534835 Energy: -2.0728556917558563 Energy: -2.072012754803494 Energy: -2.4141709676205436 Energy: -4.082719439320328 Energy: -1.973397260689556 Energy: -1.9913142187635255 Energy: -2.08727861442529 Energy: -2.1481682260332087 Energy: -2.0185469753147727 Energy: -2.557961749325307 Energy: -2.2174658386152477 Energy: -1.9690002590409088 Energy: -2.4942222769467213 Energy: -2.0572081590004503 Energy: -3.3372341999990254 Energy: -2.658147317551313 Energy: -2.1219191241682958 Energy: -2.1261466242604365 Energy: -2.173280896805074 minimum gb energy = -5.476621264912441 eV minimum distance = 2.28359135747155 Angstroms sigma value = 185 ======================================== theta = 62.96430821058772 ======================================== Energy: 0.6031352104016948 Energy: -2.7570760854641407 Energy: -1.4034634779628 Energy: -2.078484732677701 Energy: -3.08976448878747 Energy: -3.7532064174403432 Energy: -1.9821240294134037 Energy: -2.0170647970520403 Energy: -1.9220549818473638 Energy: -1.6057751674282603 Energy: -2.0333908196673414 Energy: -1.807213523825228 Energy: -1.3743541577837872 Energy: -1.8944901286458948 Energy: -1.9617316045920545 Energy: -1.6165332494145577 Energy: -2.173936223080916 Energy: -1.4505368153837899 Energy: -1.5964266838255783 Energy: -1.7010295191431795 Energy: -2.07118574332383 Energy: -1.998592315511103 Energy: -1.8618627043885378 Energy: -2.0423263961561884 Energy: -2.2523128217603268 Energy: -2.2949568565233633 Energy: -1.783159450683638 Energy: -1.8761053604468725 Energy: -2.180153958073672 Energy: -3.133464910902784 Energy: -1.9625727529999386 Energy: -1.8900154462256573 Energy: -1.6810383461063179 Energy: -2.0340765592528824 Energy: -1.8321809081153875 Energy: -2.13048666059401 Energy: -1.580254542235429 Energy: -1.88785610428685 Energy: -2.280702661304857 Energy: -4.295499767757534 Energy: -2.080715720719352 Energy: -1.5673673067131249 Energy: -2.4283311506576877 Energy: -1.4150012370609402 Energy: -2.537513462724164 Energy: -2.184886795371665 Energy: -1.596331336633606 Energy: -1.7493238517381116 Energy: -2.163928493123791 Energy: -1.6518325188395493 Energy: -2.2165103306789997 Energy: -2.917862746733888 Energy: -2.366527339862691 Energy: -3.577233645300634 Energy: -3.651868776099002 Energy: -1.7808667815817616 Energy: -1.852617557865931 Energy: -2.158363530400717 Energy: -2.436127794973445 Energy: -2.4119193909407937 Energy: -1.5878830783263986 Energy: -2.0431613173324075 Energy: -2.4692073444186375 Energy: -2.4829023999907123 Energy: -3.0587668385997 Energy: -1.6507062251391431 Energy: -1.4367786509489922 Energy: -2.039899199443789 Energy: -3.003501773139132 Energy: -2.3719890730376356 Energy: -2.086880165578147 Energy: -1.528345287543975 Energy: -1.8639970672906816 Energy: -2.418614752326372 Energy: -2.1373875477281636 Energy: -1.5982588672215807 Energy: -2.081375441124308 Energy: -2.032955102901517 Energy: -1.8853634570652904 Energy: -1.8214934268552732 Energy: -1.9591209534200196 Energy: -2.3274498482100348 Energy: -1.9926514202647039 Energy: -2.3381349658260433 Energy: -2.1838579330953505 Energy: -1.9439577469694203 Energy: -2.0880355135204853 Energy: -4.6729580240591115 Energy: -2.4376488972547325 Energy: -1.6260817235012792 Energy: -1.7300167236257493 Energy: -2.46314327825792 Energy: -2.968229825897601 Energy: -2.4851746099066205 Energy: -1.9159239503569305 Energy: -1.7275248790587072 Energy: -1.9693542408402702 Energy: -2.7760786252858045 Energy: -2.622324715411683 Energy: -1.6414176674139245 Energy: -2.560244654802454 Energy: -1.8973789512121402 Energy: -2.959120559813426 Energy: -1.97781352341719 Energy: -2.1972614678656703 Energy: -2.7812362335139738 Energy: -3.22593434594176 Energy: -3.8729066697473153 Energy: -2.0805238263920676 Energy: -1.3827917091587205 Energy: -2.038877736495418 Energy: -2.8151739728275103 Energy: -3.389777571072376 Energy: -1.6586176020712486 Energy: -1.669144363303255 Energy: -1.5798485990488047 Energy: -3.186406565776809 Energy: -2.589427614664964 Energy: -2.1037853338899275 Energy: -1.5490685832904965 Energy: -2.58570393796252 Energy: -1.6379695656643138 Energy: -2.1377697529739232 Energy: -1.5926607972486708 Energy: -1.7182243661912502 Energy: -1.9966212707574922 Energy: -2.7118667756139594 Energy: -2.860182236447863 Energy: -2.016527348695943 Energy: -1.50563289983858 Energy: -3.404702495397824 Energy: -3.5604786777794772 Energy: -1.5541339746026823 Energy: -2.017641663154091 Energy: -2.106768109426608 Energy: -2.4154871800259454 Energy: -2.9292461197474564 Energy: -2.4040216356521746 Energy: -2.3184089097364105 Energy: -2.0022683354878645 Energy: -2.851608336594285 Energy: -2.9168672368791047 Energy: -1.5373161701955753 Energy: -1.530936538248318 Energy: -1.9293756783314329 Energy: -2.6863379334283435 Energy: -2.4551464004695904 Energy: -1.7192166794969186 Energy: -1.507088568014047 Energy: -2.3540718143264834 Energy: -2.7990920117149756 Energy: -1.5951423461988143 Energy: -2.2182433807643105 Energy: -1.946349857360604 Energy: -2.1601694928900312 Energy: -2.267841384257968 Energy: -2.9100428038832256 Energy: -1.7375866063000254 Energy: -1.6675302173054336 Energy: -2.6339990268017144 Energy: -4.902959900485013 Energy: -2.226072485440198 Energy: -1.605025174742105 Energy: -2.117876462412721 Energy: -1.6578391180110936 Energy: -3.3543334082142677 Energy: -2.136332315565696 Energy: -1.9292833274028678 Energy: -1.7651941643395341 Energy: -0.2173760651605748 Energy: -3.3064975695348324 Energy: -1.6845767695462417 Energy: -1.3276228812686475 Energy: -1.951112083600184 Energy: -2.25370314749065 Energy: -2.8232267890985936 Energy: -1.8151628858389426 Energy: -1.395317140914266 Energy: -2.0953262641028605 Energy: -1.3910729884795952 Energy: -1.5268260943001122 Energy: -1.9136869725346664 Energy: -1.3709931888997946 Energy: -1.8189314186675427 Energy: -2.098576421219569 Energy: -2.323431657821041 Energy: -2.2690828599970296 Energy: -1.8206447623871236 Energy: -2.2453524313568027 Energy: -4.342598773493016 Energy: -3.4782388354709513 Energy: -1.7546338833911277 Energy: -1.4923632111646026 Energy: -1.3611748792619158 Energy: -2.722671078652724 Energy: -3.6088650756302174 Energy: -1.8273607753936838 Energy: -1.8348752228262277 Energy: -3.334376862650142 Energy: -3.2319587171490385 Energy: -2.16663598718349 Energy: -1.2660188932513885 Energy: -1.7908635526854058 Energy: -2.0326439456372256 Energy: -2.1801219139490877 Energy: -2.61794202387362 Energy: -1.5006353024399341 Energy: -1.463497027632368 Energy: -2.064813698276643 Energy: -2.172016848143877 Energy: -2.0598488142583826 Energy: -1.432849667639473 Energy: -2.054023514729999 Energy: -3.3743182370112854 Energy: -3.582459387201464 Energy: -1.7443947259298156 Energy: -1.7619261430220274 Energy: -1.7892773159452475 Energy: -2.8188985555943264 Energy: -2.1695735328386174 Energy: -2.066918917721298 Energy: -1.580928829272733 Energy: -2.836286143492055 Energy: -3.0428587394554305 Energy: -1.9958391123556452 Energy: -1.6747188412035285 Energy: -1.9837371770232883 Energy: -2.6665319318351965 Energy: -2.9632451875970878 Energy: -2.157101818188714 Energy: -1.522942299402031 Energy: -2.0258637841696614 Energy: -2.553108930864209 Energy: -2.6907564101383605 Energy: -2.177139149490108 Energy: -1.5459416979160059 Energy: -1.858098240903338 Energy: -2.7346189367231077 Energy: -1.5913230291456557 Energy: -3.0682444024613478 Energy: -2.0739133895443973 Energy: -2.416832301045116 Energy: -2.9539310917824846 Energy: -2.5843503479363483 Energy: -1.699308234684401 Energy: -2.023111073904534 Energy: -1.5183702682087263 Energy: -3.943492839359508 Energy: -4.379893450112675 Energy: -1.8097189185506821 Energy: -1.7682123881195035 Energy: -1.9822034601001544 Energy: -3.4726385860593774 Energy: -3.5796860403982813 Energy: -1.8424775239108064 Energy: -1.6013060982717748 Energy: -2.1067548610275115 Energy: -2.8461437196834427 Energy: -2.967176034557815 Energy: -2.5882652841099407 Energy: -1.7481482541798181 Energy: -2.5533940301995983 Energy: -2.3445332011257634 Energy: -1.9648118001309895 Energy: -1.771455945988381 Energy: -1.8366713418357452 Energy: -2.1482352415720265 Energy: -1.361500476191748 Energy: -2.2634343504098613 Energy: -1.6608513365215067 Energy: -1.958866158287849 Energy: -4.131372290610559 Energy: -2.3332597639272334 Energy: -1.8147544635001203 Energy: -1.5773926297354683 Energy: -1.8672002876362335 Energy: -2.9532247040019546 Energy: -3.7784647520949046 Energy: -1.5233817551708113 Energy: -2.1375863868911678 Energy: -1.9028005906238368 Energy: -2.426208836407223 Energy: -2.6213992371747867 Energy: -1.9450920604851858 Energy: -2.0794901510087094 Energy: -1.5249325695950169 Energy: -2.1693722898789054 Energy: -1.6054276783756518 Energy: -1.678269268772923 Energy: -2.148330316418688 Energy: -1.6253318234710619 Energy: -3.708505788979536 Energy: -1.976619864562959 Energy: -1.459970443008266 Energy: -1.7429735739483168 Energy: -2.655627424761579 Energy: -1.5000324416829758 Energy: -1.576275830427991 Energy: -2.2117140540816025 Energy: -2.0359189683559147 Energy: -3.7041833739288146 Energy: -3.581704012271081 Energy: -2.0476023226574367 Energy: -1.5624473686164666 Energy: -2.004267687563336 Energy: -2.3035484960686925 Energy: -2.6266476716988008 Energy: -1.5436947286095526 Energy: -1.8223466530152888 Energy: -2.3622103788487516 Energy: -2.383061304000382 Energy: -1.8896962274324791 Energy: -1.8080672947637306 Energy: -2.4080698914136702 Energy: -2.01708520926466 Energy: -2.3314685264914976 Energy: -1.6259357226527895 Energy: -2.0413706581298436 Energy: -1.7953047194840865 Energy: -1.942409629484142 Energy: -2.1699338575357006 Energy: -2.5273738685172202 Energy: -1.9037512703258135 Energy: -1.4413625605090017 Energy: -2.1505924229648863 Energy: -2.2188839633249957 Energy: -2.3470522319578015 Energy: -2.319148066454562 Energy: -1.714403604772771 Energy: -2.3285810105426026 minimum gb energy = -4.902959900485013 eV minimum distance = 2.21699623069777 Angstroms sigma value = 33 ======================================== theta = 69.97282751604145 ======================================== Energy: -1.471268940017098 Energy: -1.4614139424063823 Energy: -1.628870074400239 Energy: -1.5148099530843744 Energy: -1.3331724882945792 Energy: -0.9236117951261528 Energy: -1.3613656641387282 Energy: -2.124032662592436 Energy: -2.076350415187241 Energy: -1.5261581743465238 Energy: -1.5087354694210424 Energy: -1.3726853140649682 Energy: -2.014842744105044 Energy: -1.653364407891093 Energy: -1.8056750481935606 Energy: -2.8494104614575297 Energy: -1.4062558989118477 Energy: -1.6429176719160516 Energy: -1.5040326949210256 Energy: -1.6222029367584543 Energy: -2.038697556733018 Energy: -1.686483766965159 Energy: -1.3964145283210685 Energy: -1.4351970487605539 Energy: -1.536813148032309 Energy: -1.3390537056625342 Energy: -2.0036790883489037 Energy: -1.8469523349537003 Energy: -1.74544719256538 Energy: -1.202185498373021 Energy: -1.5751147698026624 Energy: -1.4664701951382078 Energy: -1.4716735448522693 Energy: -1.1059280964045992 Energy: -1.0327797185933412 Energy: -1.6871341612906605 Energy: -1.4630366466307385 Energy: -1.5970149148711406 Energy: -1.2739176574637472 Energy: -1.0991756677523954 Energy: -1.6676172898276025 Energy: -2.606987758527079 Energy: -1.3759461091319547 Energy: -2.1616186631716054 Energy: -1.6830628185163503 Energy: -1.5722148415965629 Energy: -1.603218084818496 Energy: -1.7919178435926586 Energy: -1.4210674536705274 Energy: -2.0183121955709944 Energy: -1.5336157805529176 Energy: -1.7078350409765792 Energy: -1.7198617582644102 Energy: -1.0630375397176741 Energy: -1.334524549822266 Energy: -1.2364170436227402 Energy: -2.3982539439272186 Energy: -1.3733662576303944 Energy: -1.269523427964292 Energy: -1.4234617569891865 Energy: -1.4969477524182533 Energy: -1.7437881918623637 Energy: -1.2503108595208292 Energy: -1.3752586830863198 Energy: -1.7052630142107106 Energy: -1.6876699681181402 Energy: -1.7739593949911314 Energy: -1.321248726496799 Energy: -1.193780547812632 Energy: -1.4249654500468099 Energy: -1.4445817818807976 Energy: -2.040862168492183 Energy: -2.238228869505817 Energy: -1.3173706737992728 Energy: -1.6825305108035424 Energy: -1.4407336928554166 Energy: -1.6268911684835128 Energy: -1.87094368831147 Energy: -1.6383747976736243 Energy: -1.4807965428720093 Energy: -1.6964145396994117 Energy: -1.4067872568765953 Energy: -1.4099758527222135 Energy: -1.1946254866932415 Energy: -1.7619921769281732 Energy: -1.620238940713474 Energy: -1.4687943540141124 Energy: -1.5409525217816227 Energy: -1.357757725793392 Energy: -1.3097377177485863 Energy: -1.561967444468017 Energy: -1.4740638582623031 Energy: -1.0557447449755994 Energy: -1.8004597340244979 Energy: -1.1745529520325886 Energy: -2.3670017123635643 Energy: -1.2093232813680905 Energy: -1.1615479345594073 Energy: -1.6961129165990638 Energy: -1.418470871779755 Energy: -1.8419741968518486 Energy: -1.6735755540085984 Energy: -1.7024485752059657 Energy: -1.4003507678477318 Energy: -1.670962230999115 Energy: -1.4596757302338526 Energy: -1.6315941317967906 Energy: -1.648606565992199 Energy: -1.5420815210882202 Energy: -1.3761535787594654 Energy: -1.5644583390165279 Energy: -1.2712846993812703 Energy: -1.5142259269508853 Energy: -1.1873322173083323 Energy: -1.1957957767887344 Energy: -1.5513735277057323 Energy: -1.5290143297295684 Energy: -1.7223650343741 Energy: -1.551033480039108 Energy: -1.7605568309259612 Energy: -1.6406041446435604 Energy: -1.9453726402553613 Energy: -1.4371509123719255 Energy: -1.3858149134749371 Energy: -1.456217201258453 Energy: -1.7128916394303844 Energy: -1.9773968328645997 Energy: -1.3839974280754528 Energy: -1.2159377564012461 Energy: -1.1845523480702125 Energy: -1.6199531746421572 Energy: -2.1407308258210858 Energy: -1.2451158323879827 Energy: -1.9976098872378658 Energy: -1.8259958920192454 Energy: -1.574375260829342 Energy: -1.34339783756656 Energy: -1.4979662187995797 Energy: -1.767329128188548 Energy: -1.8169893102291057 Energy: -1.655213820256274 Energy: -1.3947470261410435 Energy: -1.4758171456430493 Energy: -1.198681597349085 Energy: -1.3785133594346586 Energy: -1.5385435138001446 Energy: -1.3051159963882772 Energy: -1.4452618879699761 Energy: -1.3592186227267096 Energy: -1.5541665640984745 Energy: -1.563487462430549 Energy: -2.108723458261653 Energy: -1.3713834725341585 Energy: -1.1905816563698297 Energy: -1.7475545917241548 Energy: -1.7851427891032683 Energy: -1.8452508564146126 Energy: -1.2969451844684574 Energy: -1.4447279217323854 Energy: -1.6951483396295817 Energy: -1.4838861206839904 Energy: -1.4174626591854678 Energy: -1.6433657975248241 Energy: -1.932979323983864 Energy: -1.4036443525886786 Energy: -1.815799936313683 Energy: -1.2614269149668154 Energy: -2.0214601923925426 Energy: -1.3935790647791484 Energy: -1.6678933850867816 Energy: -1.6430853853938436 Energy: -1.3754005589555698 Energy: -1.2379027169240804 Energy: -1.3798559121420204 Energy: -1.4892918219825402 Energy: -1.9374165408318103 Energy: -1.2314471555334385 Energy: -1.289037693022966 Energy: -1.2847749629570542 Energy: -1.6131841278533607 Energy: -1.1739667632184614 Energy: -1.3496074683421815 Energy: -1.3627215438117306 Energy: -2.324345328950055 Energy: -2.9148435481062247 Energy: -1.3231768934217307 Energy: -1.7677179224212412 Energy: -1.6430599442820277 Energy: -1.6229692339637223 Energy: -2.0476128149556274 Energy: -1.5653160290688377 Energy: -1.8085245713946494 Energy: -1.4922397261939937 Energy: -1.3805995354539002 Energy: -2.50916048728742 Energy: -1.555457052109837 Energy: -1.5973151829082828 Energy: -1.3985968626041771 Energy: -1.3547987735526448 Energy: -1.945905345309995 Energy: -1.6381655492528313 Energy: -1.3760901828557142 Energy: -1.4801554114262938 Energy: -1.3174430854414052 Energy: -1.7970890142652887 Energy: -1.5731159341074927 Energy: -1.5313081089741034 Energy: -1.8182650927744781 Energy: -1.8705115115864652 Energy: -1.9343168226967584 Energy: -1.7810624333236877 Energy: -1.3740607298770557 Energy: -1.4268749127526064 Energy: -1.6799058401883293 Energy: -1.4201855214059411 Energy: -1.6749776782214911 Energy: -1.780238733702494 Energy: -2.54719609038932 Energy: -1.3468484578805193 Energy: -1.3834414343113914 Energy: -1.4632883802093992 Energy: -1.1976652499691618 Energy: -1.5568693620785792 Energy: -1.6338837037384109 Energy: -1.8904602488537738 Energy: -1.4408022739428974 Energy: -1.4031703767822976 Energy: -1.4535352303162685 Energy: -2.1065285698599263 Energy: -1.8992371815198377 Energy: -1.7073356418754624 Energy: -1.1880341284381577 Energy: -1.6116030668660484 Energy: -1.7602077973780592 Energy: -1.1985957780638685 Energy: -1.4824809437901867 Energy: -1.3427333148448128 Energy: -1.5905112892625954 Energy: -1.9541246815045075 Energy: -1.6929204343006763 Energy: -1.3252831198178519 Energy: -1.4574157478301366 Energy: -1.559187218431843 Energy: -2.3350394499491935 Energy: -1.305430463873944 Energy: -1.6387460166566474 Energy: -1.5348122655183591 Energy: -1.7092418961314042 Energy: -1.2172911286337782 Energy: -1.530446070098205 Energy: -0.9650170889915535 Energy: -1.4270838528329675 Energy: -1.7531283373468014 Energy: -1.2473587570319427 Energy: -1.2272626103448365 Energy: -1.317670682279036 Energy: -1.3492385985104929 Energy: -1.6398406599514572 Energy: -1.4578976276061621 Energy: -1.2061990367279394 Energy: -1.3137726825021403 Energy: -1.391180490665001 Energy: -1.5808354084507847 Energy: -1.9089392282103173 Energy: -1.4886790954407598 Energy: -1.40344062691667 Energy: -1.35165116064206 Energy: -1.746930262121741 Energy: -1.1339520220491102 Energy: -1.358088769033726 Energy: -1.5154959488000181 Energy: -1.633313370160154 Energy: -1.3239325064063907 Energy: -1.479090025867875 Energy: -1.1568316088437194 Energy: -1.5628216309661243 Energy: -1.3824076926705335 Energy: -1.633086754045747 Energy: -1.4329695944045366 Energy: -1.2492891505010504 Energy: -1.3133068553482787 Energy: -1.820028097966085 Energy: -1.4078535453731227 Energy: -1.4694231806319331 Energy: -1.2903733825436399 Energy: -1.528551399320468 Energy: -2.1156623813662336 Energy: -1.5747273512228632 Energy: -1.4533590189475485 Energy: -0.7341476475445496 Energy: -1.7502346088359133 Energy: -1.4938487970549528 Energy: -1.7094737992042968 Energy: -1.898136839584809 Energy: -1.2007443714171 Energy: -1.585268904301852 Energy: -1.5287633719126645 Energy: -1.9607056754799639 Energy: -1.6228634209121184 Energy: -1.7585896907347098 Energy: -1.4003641500013382 Energy: -1.803076929547603 Energy: -1.1641425325627959 Energy: -1.2765528884275676 Energy: -1.4185831338172632 Energy: -1.4511428622087457 Energy: -1.6881575571978351 Energy: -1.7792826569472218 Energy: -2.0470833202574816 Energy: -1.325077429341913 Energy: -1.595678208355255 Energy: -1.4094333716570056 Energy: -1.443940405511505 Energy: -1.432543656706385 Energy: -1.4772446361501488 Energy: -1.798603614332189 Energy: -1.5382443622050637 Energy: -1.496777305336569 Energy: -1.5340487229941129 Energy: -1.5893027484795126 Energy: -1.3065767219413544 Energy: -1.0498671536997142 Energy: -1.7493314755883878 Energy: -2.1651006523187295 Energy: -1.5161140657736802 Energy: -1.6984846910901206 Energy: -1.1757987610974663 Energy: -1.7685575850489252 Energy: -1.6178475751544505 Energy: -1.5153141778734065 Energy: -1.7311124521667494 Energy: -1.5578935723677994 Energy: -2.216269732640804 Energy: -1.568781587207746 Energy: -1.407664606883314 Energy: -1.9078547175018752 Energy: -1.545927530986576 Energy: -1.75411159627178 Energy: -1.5097623490015313 Energy: -1.1976581960116996 Energy: -1.3790499231508377 Energy: -1.2310379463261258 Energy: -2.0370426473386036 Energy: -1.766587352958684 Energy: -1.4847485667426525 Energy: -1.1581564515761977 Energy: -1.295509755045088 Energy: -1.4630479316493055 Energy: -1.5913088741411592 Energy: -1.5857417505874718 Energy: -1.6843512752095193 Energy: -1.0886942697288926 Energy: -1.8212256979004824 Energy: -1.3134129062890096 Energy: -1.6475104257857058 Energy: -1.3967668716291475 Energy: -1.3853805677331321 Energy: -1.687928388058261 Energy: -1.446908958644708 Energy: -1.455163135119037 Energy: -1.5915554024095753 Energy: -1.502895964795508 Energy: -1.6253192055213406 Energy: -1.5396227824314037 Energy: -0.84598900545511 Energy: -1.467791371561297 Energy: -1.6884460781322772 Energy: -1.878573087517041 Energy: -1.5686460223430727 Energy: -1.3739358287794212 Energy: -1.4175564641110054 Energy: -1.3203920648277205 Energy: -1.8253348882076976 Energy: -1.2856978200077795 Energy: -1.4221076106298924 Energy: -1.4370037302842493 Energy: -1.7147178632051139 Energy: -1.4550244708234206 Energy: -1.2702895247777963 Energy: -1.2484960133283531 Energy: -1.7381008643051858 Energy: -1.3660368680981252 Energy: -1.542957222644227 Energy: -3.481233096287422 Energy: -1.098461837626058 Energy: -1.4087260635024257 Energy: -1.879808320358966 Energy: -1.5098165741059468 Energy: -1.4905008416141035 Energy: -1.0900288839263308 Energy: -2.4809131352570075 Energy: -1.7853178487885966 Energy: -1.5058625336615619 Energy: -1.2168931387199737 Energy: -1.241675750718367 Energy: -1.4909807380690883 Energy: -1.7077730181303215 Energy: -1.4648592978111639 Energy: -1.1220538205298944 Energy: -1.3441351428477029 Energy: -1.980605181329802 Energy: -1.896112794052873 Energy: -1.3550058766365558 Energy: -1.6098341232137132 Energy: -1.382457363036337 Energy: -1.8479023956516598 Energy: -2.149868281619011 Energy: -1.188982695754409 Energy: -1.0417740786149692 Energy: -1.7524852714442833 Energy: -2.0415165206807826 Energy: -1.5798002110536222 Energy: -1.8250290160305715 Energy: -1.2947988029526443 Energy: -2.209461333850838 Energy: -1.8237204008314936 Energy: -1.3936063437741129 Energy: -2.9597577251541622 Energy: -1.567431202418357 Energy: -1.6438969639914356 Energy: -1.8625998844185963 Energy: -1.3253844555603427 Energy: -1.4399480805369982 Energy: -1.3478533505575718 Energy: -1.7216143227078067 Energy: -1.35016607483889 Energy: -1.3783142360839589 Energy: -1.0396137267431447 Energy: -1.2997165323753517 Energy: -1.68222878060296 Energy: -1.9742498128336183 Energy: -1.452108486579977 Energy: -1.7535527245260254 Energy: -3.193901184003592 Energy: -1.3858805471474023 Energy: -1.5531264456821179 Energy: -1.6836020615797571 Energy: -1.5129326086734927 Energy: -2.5897203787212195 Energy: -1.9217389837942946 Energy: -1.4109786508989728 Energy: -1.740113135567509 Energy: -1.5908735073337748 Energy: -1.618637153074021 Energy: -1.658838618792969 Energy: -1.7365644542054608 Energy: -1.742979394524857 Energy: -1.4593656604380556 Energy: -1.4600707967688973 Energy: -1.4034340344385827 Energy: -1.7494910997023292 Energy: -1.340690361114215 Energy: -1.2746874013495568 Energy: -1.4717126753022798 Energy: -1.6825853108117754 Energy: -1.5106506223690703 Energy: -1.3407270884004419 Energy: -1.2697616814983494 Energy: -1.406216841116373 Energy: -2.7061407491227203 Energy: -2.003093658504644 Energy: -1.8012931629846558 Energy: -1.618131145403348 Energy: -1.5075279128779728 Energy: -1.5025100777418587 Energy: -2.197347187778835 Energy: -2.0939672252644947 Energy: -1.845610821144286 Energy: -1.5559567867582451 Energy: -1.7492652532633497 Energy: -1.4562952491386882 Energy: -1.6987713871903192 Energy: -1.5416018378627871 Energy: -1.5267329003160233 Energy: -1.6607437990925462 Energy: -1.5835071677505173 Energy: -1.6825574949727058 Energy: -1.5294310403314593 Energy: -1.7902914650005335 Energy: -1.214509145002373 Energy: -1.7287856854292434 Energy: -1.4003350801397891 Energy: -1.8317147617057121 Energy: -1.837766167561802 Energy: -1.4792903271569207 Energy: -1.3026913452164033 Energy: -1.062736830195788 Energy: -1.8095988926153403 Energy: -1.68898186823007 Energy: -1.8671393528793594 Energy: -2.1517144830773387 Energy: -1.4164253557441997 Energy: -1.5111008375503536 Energy: -1.3873815355569117 Energy: -1.5219418728460952 Energy: -1.3475871601267706 Energy: -1.506362342865012 Energy: -1.543100438013112 Energy: -1.510046020859571 Energy: -1.595487459326989 Energy: -1.3107663251541841 Energy: -1.392416793573104 Energy: -1.1802981633879708 Energy: -1.7022919018900522 Energy: -1.6317932493939205 Energy: -1.4125971710919136 Energy: -1.2710687427050515 Energy: -1.3328960278652493 Energy: -1.6493868914431389 Energy: -1.83702257215543 Energy: -1.2134100784533386 Energy: -1.5659817875121471 Energy: -1.41242208169356 Energy: -1.5755919087942862 Energy: -1.5502430438332029 Energy: -1.4804759577284476 Energy: -1.4127479676628512 Energy: -1.115777103071259 Energy: -1.4278743881728753 Energy: -1.3274853547441658 Energy: -1.4057300935633203 Energy: -1.5855382483441818 Energy: -1.570298272587928 Energy: -1.7744896575495586 Energy: -2.1121291786504983 Energy: -1.7695997787334767 Energy: -1.410628931137258 Energy: -1.184500138955925 Energy: -1.4667696493307534 Energy: -1.6451112779648531 Energy: -1.8550514848009942 Energy: -1.239417316659302 Energy: -1.3124019163826717 Energy: -1.5960082115345888 Energy: -1.630922161600195 Energy: -1.4912902750155494 Energy: -1.232151277151352 Energy: -1.736632224763178 Energy: -1.8047877246516921 Energy: -1.7822176926025133 Energy: -1.3492080023340183 Energy: -1.779214540562552 Energy: -2.4636085039116233 Energy: -1.3856205930395677 Energy: -1.2383201403865478 Energy: -1.558017400867861 Energy: -1.700463151862616 Energy: -1.9119012734864356 Energy: -1.4100057965581634 Energy: -1.8677888143870929 Energy: -1.475889448936625 Energy: -1.5784341106870352 Energy: -1.4662374335089645 Energy: -1.3112077133027313 Energy: -1.1351461837903973 Energy: -1.7688427828724012 Energy: -1.602941809672482 Energy: -1.4554335426969947 Energy: -1.9095150281204427 Energy: -1.2198975521815216 Energy: -1.520834500077241 Energy: -1.4115496584620677 Energy: -1.5148683861456613 Energy: -1.7548796596060854 Energy: -1.91756541654909 Energy: -1.465431622240732 Energy: -1.5960524092382182 Energy: -1.3108215623565154 Energy: -1.2845156415270318 Energy: -1.9259789803566822 Energy: -1.4059262024010977 Energy: -1.158607816939955 Energy: -1.8118042137497283 Energy: -1.3592501357759053 Energy: -1.385407739058215 Energy: -1.3921660453394205 Energy: -1.4270910899702918 Energy: -1.527898046886585 Energy: -1.3780392922225373 Energy: -1.4401236599303988 Energy: -1.3546550979906116 Energy: -1.42414455789272 Energy: -1.6700769876690829 Energy: -1.467312060511751 Energy: -1.4051388029225864 Energy: -1.2677541898369364 Energy: -1.607543988392891 Energy: -1.416809823810494 Energy: -1.228664113570962 Energy: -1.4598460659502466 Energy: -1.0106941781596182 Energy: -1.563723710337517 Energy: -1.813794485086982 Energy: -2.26300810475966 Energy: -1.3444096649998154 Energy: -1.40349178331232 Energy: -1.3793370057443646 Energy: -1.5677173236581692 Energy: -1.4946174440134605 Energy: -1.613496295186999 minimum gb energy = -3.481233096287422 eV minimum distance = 2.26909993010471 Angstroms sigma value = 219 ======================================== theta = 78.46304096718453 ======================================== Energy: 0.507913915527333 Energy: -0.32077398383766675 Energy: 0.3153191421687106 Energy: 0.2672956162174446 Energy: -1.0122167646408362 Energy: 0.22404042045673575 Energy: -0.35139785305731136 Energy: -0.1989960104758132 Energy: -0.3735029276132039 Energy: -1.0109878074243963 Energy: 0.4396415750429676 Energy: -1.3266712663546911 Energy: -1.262688556496762 Energy: 0.3795457550223744 Energy: 0.21383552329921862 Energy: 0.22276041276216632 Energy: -1.3406773987748755 Energy: -1.1573308884266105 Energy: -0.4021025800222762 Energy: 0.19174582183496225 Energy: -1.2006943462543784 Energy: 0.15895103756222778 Energy: 0.34366456637565596 Energy: -1.1498152145255374 Energy: 0.3281233825042622 Energy: -0.3994840010151071 Energy: -0.3685325049451474 Energy: 0.3421999846398285 Energy: -1.2976387105715543 Energy: 0.28080382353486333 Energy: -1.0235449850682403 Energy: -0.17194465407773557 Energy: -0.27771586965033485 Energy: -1.1951778114652323 Energy: -0.2773333911403817 Energy: -0.33247849444797456 Energy: -0.29194485271185 Energy: 0.29306837244434675 Energy: -1.2010303228867467 Energy: 0.3146608370020102 Energy: -1.1794724091052595 Energy: 0.295275937501156 Energy: 0.3587800872739644 Energy: 0.2396038899852583 Energy: 0.4076861868025202 Energy: -1.1988193523430917 Energy: 0.4430660585604194 Energy: 0.6380526822940374 Energy: 0.2677653893587905 Energy: 0.4843169659939468 Energy: -0.26554170490910983 Energy: 0.24440405984767352 Energy: -1.4913174394768085 Energy: -0.45565510683522775 Energy: -0.42355779996837145 Energy: -0.2651266258915982 Energy: 0.22436997096723169 Energy: -0.6655142912884868 Energy: -1.05751682970568 Energy: 0.2133392814137215 Energy: -1.740294893461465 Energy: 0.18150463366031247 Energy: -0.4470830642552333 Energy: -0.2730212940909493 Energy: -1.0565167296615385 Energy: -1.0621645176155199 Energy: 0.19115946267731104 Energy: -0.2779314712114379 Energy: 0.3838158323332447 Energy: -0.3061323805037046 Energy: -0.36339949109020264 Energy: 0.3912102012725882 Energy: -0.1334500137659444 Energy: 0.21736207332157514 Energy: -0.9976413101203493 Energy: -0.36355167277391115 Energy: 0.3206986379306012 Energy: -0.2801942667896676 Energy: -0.42583781845491947 Energy: -0.989958629436063 Energy: 0.21498761528110236 Energy: 0.2560318315898905 Energy: 0.23975936635007622 Energy: 0.2299905641250964 Energy: -1.1863380280584093 Energy: 0.1672192197446666 Energy: -0.3222781341644187 Energy: 0.24982963837693847 Energy: -0.43696275272052715 Energy: -1.0378617191645614 minimum gb energy = -1.740294893461465 eV minimum distance = 2.26933010732913 Angstroms sigma value = 15 ======================================== theta = 88.83061719438597 ======================================== Energy: -2.2481539831128465 Energy: -1.3693171767291958 Energy: -2.729369543918676 Energy: -2.5874545633849193 Energy: -3.8264367397797647 Energy: -3.7355818818487316 Energy: -2.540667264443734 Energy: -4.83984152028639 Energy: -2.9065339702708535 Energy: -5.1228128162989774 Energy: -5.253170812538215 Energy: -2.91915396464837 Energy: -2.364921917938237 Energy: -5.708854451689643 Energy: -5.823160326250741 Energy: -1.8073873170549344 Energy: -6.573196355143387 Energy: -2.863476126236791 Energy: -2.573997910158752 Energy: -2.620830136140816 Energy: -1.8782661570707038 Energy: -2.966245348503001 Energy: -6.881583406464424 Energy: -6.679706206945068 Energy: -3.1832617238400385 Energy: -3.098221100049134 Energy: -2.3228145529906308 Energy: -2.5799146493332716 Energy: -1.9052221146254775 Energy: -3.118951255140867 Energy: -2.453651171968389 Energy: -4.822988321968351 Energy: -2.644457966685729 Energy: -2.6495215913384165 Energy: -6.496696750118359 Energy: -2.8739349194315813 Energy: -4.713278357582896 Energy: -4.987948305516107 Energy: -2.4140143758079002 Energy: -4.108142356842569 Energy: -3.9330656871727494 Energy: -3.3079383823317206 Energy: -1.8477583237224031 Energy: -1.6157045617974606 Energy: -5.0286732526508375 Energy: -5.849773757766338 Energy: -3.3054090248616457 Energy: -4.296409376614003 Energy: -7.216294517423741 Energy: -6.005224158464604 Energy: -4.5867792539664505 Energy: -2.54481446651606 Energy: -2.0373447980201616 Energy: -1.8743447325736955 Energy: -4.05901425984106 Energy: -2.6057749848232423 Energy: -2.4835124570023956 Energy: -3.7133108384066804 Energy: -2.730006014402422 Energy: -3.850878580315913 Energy: -1.7215682333306377 Energy: -1.9692093794762975 Energy: -1.0834097506594638 Energy: -5.9354373390336885 Energy: -6.2552048487126175 Energy: -1.5094810025777992 Energy: -2.0861770821917975 Energy: -2.2778423209191216 Energy: -6.373604033850405 Energy: -1.6177644496900319 Energy: -2.7173122306524022 Energy: -2.689143716719773 Energy: -2.135349281178802 Energy: -3.4238571578163604 Energy: -2.304756969481646 Energy: -3.247347593712049 Energy: -1.9441340174821538 Energy: -1.3329343131111362 Energy: -4.7771517213902275 Energy: -2.5782008094901117 Energy: -4.886665753640582 Energy: -2.4860154844213804 Energy: -1.3318034410105086 Energy: -2.3448990665823186 Energy: -1.8150490069491492 Energy: -2.9207919254347265 Energy: -1.5451646378519805 Energy: -1.710591433833939 Energy: -2.392355160525614 Energy: -2.0926252645416588 Energy: -3.0661732899900924 Energy: -1.7789727876141714 Energy: -2.602891660472082 Energy: -3.181612037054473 Energy: -2.389646867205326 Energy: -1.877947809689319 Energy: -1.8450298804747327 Energy: -1.6193612219799536 Energy: -2.5093089615226525 Energy: -2.221985682054596 Energy: -5.275217103656014 Energy: -1.733929548474493 Energy: -1.8401206223996156 Energy: -1.8000824748365805 Energy: -2.768825249525468 Energy: -2.4023621955494256 Energy: -1.6172474089016264 Energy: -3.309426282069715 Energy: -2.2775097677789433 Energy: -2.5824952169808375 Energy: -6.244757455795552 Energy: -1.6229494314077075 Energy: -3.1769347845019236 Energy: -4.7424991584147635 Energy: -5.914111640474783 Energy: -5.190411159025383 Energy: -1.6487738823300455 Energy: -1.6437741377037136 Energy: -2.018799063457894 Energy: -5.044720844606824 Energy: -6.305330889764132 Energy: -1.7815024634615382 Energy: -2.8374741231249883 Energy: -2.8123006917677746 Energy: -5.0006980742143545 Energy: -6.48608140026405 Energy: -1.594865950480651 Energy: -2.7089757192989787 Energy: -2.607571492147391 Energy: -4.9734833296810015 Energy: -1.7523748380136894 Energy: -2.6571980880104022 Energy: -1.7382340987345912 Energy: -1.584062151754862 Energy: -4.7434002200458085 Energy: -1.6490903917306212 Energy: -2.070441449552334 Energy: -5.9920338469415135 Energy: -1.6601224494061175 Energy: -4.41088869266796 Energy: -2.308907456894655 Energy: -6.235520820828924 Energy: -1.2819608348162206 Energy: -2.792611443588262 Energy: -5.930114834665343 Energy: -1.7135351044940375 Energy: -2.3599672330091206 Energy: -1.2920298056668937 Energy: -2.3260385495238425 Energy: -4.53471588541017 Energy: -2.3991153413479913 Energy: -6.183005080823991 Energy: -1.4042320568776943 Energy: -1.4903263416360308 Energy: -5.295115907029939 Energy: -2.37995755158621 Energy: -1.850537548039756 Energy: -1.3642439337919186 Energy: -2.0061120270984096 Energy: -5.746572362005129 Energy: -2.565330877377878 Energy: -1.8217165163193894 Energy: -1.9683559385049127 Energy: -2.8980379614297993 Energy: -3.9816021675281332 Energy: -2.451850432177588 Energy: -1.9071130334547162 Energy: -1.593666656945447 Energy: -2.7868809684254328 Energy: -4.518098332768195 Energy: -1.9418811084150944 Energy: -1.7959006188067983 Energy: -1.608182615427784 Energy: -1.6078508156924327 Energy: -2.329061138747584 Energy: -4.885572052926937 Energy: -3.353203561845907 Energy: -3.2387703353497987 Energy: -1.7698764812008747 Energy: -1.950727478141127 Energy: -6.1182545469678296 Energy: -2.2012147273364024 Energy: -2.0895883613471544 Energy: -1.9747358088698104 Energy: -2.2933137876180942 Energy: -5.024707685885554 Energy: -2.3720248071782986 Energy: -2.0918552727703736 Energy: -2.9954555155362836 Energy: -2.9977811101860117 Energy: -5.025828844357393 Energy: -2.5569103146488987 Energy: -3.585194818584088 Energy: -2.191876831979045 Energy: -2.349248780787837 Energy: -5.220362392745032 Energy: -2.0958793455774423 Energy: -3.2125891823875192 Energy: -2.506405054634601 Energy: -2.2126089365471278 Energy: -1.8825778016504682 Energy: -2.6629770472092993 Energy: -5.988115891595639 Energy: -3.6267750169697592 Energy: -1.9661259694113036 Energy: -2.549675228831722 Energy: -2.4810755732485954 Energy: -1.9442781226089925 Energy: -5.754821884288371 Energy: -1.949799129424164 Energy: -2.154502239183698 Energy: -7.020337414254837 Energy: -6.691209632045409 Energy: -2.9760869163297206 Energy: -1.951443180328839 Energy: -2.7257847476908212 Energy: -3.961045256686621 Energy: -6.684716137491838 Energy: -1.966423137335419 Energy: -4.216383033192324 Energy: -1.6637524434986382 Energy: -3.4261292458730708 Energy: -3.1549274329228543 Energy: -1.6499836992551205 Energy: -1.855856488862487 Energy: -1.466797920000222 Energy: -5.970249382265949 Energy: -1.8304533208326956 Energy: -1.9728743199640517 Energy: -1.7465978837399119 Energy: -2.605569921724668 Energy: -6.9546071244973815 Energy: -1.844521123734951 Energy: -3.2026618524948325 Energy: -1.6586928270723664 Energy: -2.158163977006777 Energy: -3.8455239833157826 Energy: -3.3341465628286713 Energy: -3.4865482403616546 Energy: -1.7236745982848576 Energy: -1.6627005043448047 Energy: -2.7745498116054956 Energy: -1.9633021014485614 Energy: -5.586191486595928 Energy: -1.9123197748188072 Energy: -2.0451496982633777 Energy: -2.397539108920183 Energy: -1.8278198329701436 Energy: -5.916052015611002 Energy: -1.9173601313270805 Energy: -2.5350764916263233 Energy: -1.9183288822048346 Energy: -2.24664290494064 Energy: -1.9220688651693927 Energy: -2.317254957925187 Energy: -3.341369781376791 Energy: -1.860189686129049 Energy: -1.8302246377006834 Energy: -1.8186979366184381 Energy: -2.2261730204244774 Energy: -2.391119471628563 Energy: -5.5038211206939005 Energy: -2.7117732548315368 Energy: -4.769400012140033 Energy: -1.9873433919147212 Energy: -2.0038412253823417 Energy: -3.3510445850730606 Energy: -2.2593411535159267 Energy: -5.50166825542255 Energy: -2.1230500050660797 Energy: -1.208400271288465 Energy: -4.260074783751825 Energy: -2.5091781592937323 Energy: -2.1306089600158153 Energy: -6.2999399784948125 Energy: -2.6115132929897014 Energy: -3.7550667743650767 Energy: -2.4467297197672755 Energy: -4.232155405974487 Energy: -6.427879088086646 Energy: -2.464842423010384 Energy: -1.3399295749757518 Energy: -2.721217790141147 Energy: -4.637839834775866 Energy: -2.7235744754891775 Energy: -1.5053759528473036 Energy: -0.8943630560689321 Energy: -6.00405894431499 Energy: -3.333074990940323 Energy: -3.174906141413964 Energy: -3.6802542075789506 Energy: -2.1098733818487028 Energy: -6.305899735757865 Energy: -1.5783058680482651 Energy: -1.660062344767021 Energy: -2.476954000942506 Energy: -2.602345895671789 Energy: -2.0029842406029204 Energy: -1.8954739718310307 Energy: -4.363072922295169 Energy: -1.542106442614543 Energy: -2.8754924488328224 Energy: -1.902097746661073 Energy: -5.3652423956300055 Energy: -4.926846199927999 Energy: -1.7793879566300876 Energy: -1.5885761457159584 Energy: -3.7154907499929384 Energy: -3.1909464996956327 Energy: -1.6079420315633746 Energy: -1.5299660056307762 Energy: -2.2832044184847553 Energy: -2.865062632061978 Energy: -2.6652830480955934 Energy: -3.870003067974462 Energy: -1.3173961786535064 Energy: -4.4806830126074075 Energy: -3.3777957777461363 Energy: -1.9968838677809797 Energy: -5.9692081683896046 Energy: -2.5461527491020393 Energy: -1.7081018708129376 Energy: -3.332232012730333 Energy: -2.896105942718923 Energy: -4.456349320451051 Energy: -3.6253268279601647 Energy: -1.777365561372204 Energy: -3.2995707623557706 Energy: -1.9077007056871975 Energy: -4.492265534568823 Energy: -1.3657213362256837 Energy: -2.4628444657101256 Energy: -2.367019738756102 Energy: -1.8817423121495909 Energy: -3.2751861176111934 Energy: -1.5122219767351885 Energy: -2.394512430752547 Energy: -2.402320945134446 Energy: -2.6074157998015313 Energy: -4.290491759121152 Energy: -4.171508785886081 Energy: -1.9219663756465495 Energy: -1.2067645041291615 Energy: -2.958444116389411 Energy: -2.3294121907708676 Energy: -3.0444089585328227 Energy: -1.5787832515236524 Energy: -2.0042706549410285 Energy: -2.740781937302763 Energy: -3.9817989703730556 Energy: -1.8674842596071028 Energy: -2.8083620846001294 Energy: -2.2475973488613685 Energy: -2.9905988853978465 Energy: -2.2526467148990936 Energy: -1.6730031929848401 Energy: -3.654086906197898 Energy: -3.0866004135488887 Energy: -3.879913512784079 Energy: -2.961426872457611 Energy: -2.9010136423531785 Energy: -2.735685902683833 Energy: -3.7709277321971992 Energy: -3.520923543381881 Energy: -2.251303091419638 Energy: -1.636502112905242 Energy: -3.1174235300730895 Energy: -1.5607868848015147 Energy: -2.3852669959700643 Energy: -2.6703996510179837 Energy: -6.478490886700187 Energy: -2.765162078560182 Energy: -2.3732255523602626 Energy: -3.0267171583769357 Energy: -2.5947090601430687 Energy: -4.7274246423447925 Energy: -4.5714198746674795 Energy: -2.0349737490115336 Energy: -2.4873315455376614 Energy: -2.47969215544801 Energy: -6.737721398636226 Energy: -2.1668211368504107 Energy: -1.6248215161802113 Energy: -2.5088560323024316 Energy: -1.9921136056407458 Energy: -4.470429716156935 Energy: -2.143173950562465 Energy: -3.2416741293353684 Energy: -2.601218983593576 Energy: -3.3058091352586776 Energy: -2.3907162878808923 Energy: -2.3141722749354416 Energy: -2.2494658804593266 Energy: -4.955120269260802 Energy: -2.725922508896032 Energy: -1.5899269295861886 Energy: -2.6978175583250072 Energy: -2.2402022608000474 Energy: -2.1089347355650157 Energy: -2.791891755376225 Energy: -2.186903300257548 Energy: -3.8754347396957693 Energy: -3.4711968503308754 Energy: -1.477438842843948 Energy: -2.5749264894250086 Energy: -2.0676228653864994 Energy: -1.8764740439519294 Energy: -2.1037527081933503 Energy: -2.5691935404644783 Energy: -2.477695867168091 Energy: -3.553537621419985 Energy: -3.9497254088177636 Energy: -1.7305907501411335 Energy: -2.054059171139895 Energy: -3.6979893350861537 Energy: -2.18395818770587 Energy: -2.654886218871772 Energy: -1.7152245946676548 Energy: -3.5998011427410725 Energy: -1.7780229120685402 Energy: -2.007614840121082 Energy: -5.014432743723862 Energy: -2.577884062279196 Energy: -5.06469214986874 Energy: -1.9608031486869562 Energy: -1.9217623516920466 Energy: -1.5369452435135305 Energy: -1.8146147676343314 Energy: -1.8355734863734945 Energy: -3.49330086754218 Energy: -3.0976746744400976 Energy: -6.539104998674311 Energy: -2.42699166653451 Energy: -2.116494507104803 Energy: -4.585743038266917 Energy: -3.1601464041639993 Energy: -4.4458487393036705 Energy: -4.645270602773851 Energy: -1.6277323505751555 Energy: -3.464180385173253 Energy: -2.081013082529135 Energy: -1.9977195447338278 Energy: -2.674343777046961 Energy: -2.0774119056026996 Energy: -2.020083483324145 Energy: -5.537389333238837 Energy: -5.903560340688406 Energy: -1.6000430827723637 Energy: -2.88910194291242 Energy: -1.2530056072563596 Energy: -2.49533197356569 Energy: -2.943597377901337 Energy: -3.09480865432 Energy: -3.3131942404779005 Energy: -2.0611957345390812 Energy: -2.006791099119477 Energy: -1.9124128672398444 Energy: -1.8907190935743794 Energy: -4.6616704096970345 Energy: -1.722106671473251 Energy: -2.8247839553951946 Energy: -4.569235336084859 Energy: -2.742202725280319 Energy: -2.5441039876150446 Energy: -2.6598199127766877 Energy: -1.647619542674434 Energy: -1.787082956784554 Energy: -5.003454437142485 Energy: -1.6316816219472747 Energy: -1.760211133886748 Energy: -3.8393749367894072 Energy: -5.190956264589064 Energy: -1.6619269333094455 Energy: -3.028493472336907 Energy: -1.431829498529639 Energy: -4.349934505624992 Energy: -5.258887450330886 Energy: -5.531024907411294 Energy: -2.3213159817744313 Energy: -1.4546888832797675 Energy: -3.1155779424130783 Energy: -2.7977056225926544 Energy: -4.63520000315717 Energy: -2.3037581647536367 Energy: -3.083028876042943 Energy: -3.6922835131408536 Energy: -2.3223229717874307 Energy: -3.7120543990331796 Energy: -2.469745879451021 Energy: -1.810785651596385 minimum gb energy = -7.216294517423741 eV minimum distance = 2.22229914518084 Angstroms sigma value = 293 ======================================== theta = 91.16938280561406 ======================================== Energy: -0.4427873855863267 Energy: -0.5835012277040688 Energy: 0.2091856330230489 Energy: -0.8961414713115963 Energy: -1.1530138314523466 Energy: -0.7054418085922223 Energy: -0.5693089228708689 Energy: -1.272124611983063 Energy: -0.4929944381957723 Energy: -1.1253772987642392 Energy: -1.3076701166691913 Energy: 0.04580155209119911 Energy: -0.7222817432953202 Energy: -0.6996496370984203 Energy: -1.2171419627099562 Energy: -0.971097595308693 Energy: -1.9940730203376258 Energy: -1.6028633356344755 Energy: -0.6983815233653163 Energy: -1.1840243216668527 Energy: 0.2678265656494793 Energy: -1.826163432376562 Energy: -1.3983716008815799 Energy: -0.5333818987111514 Energy: -0.08446745484887036 Energy: 0.2757514143218087 Energy: -0.9711663447673659 Energy: -0.8656213414874127 Energy: -0.5094486082413745 Energy: -1.0178569293374542 Energy: -0.18230592473153245 Energy: -0.6084933138741108 Energy: -1.2070728669885484 Energy: -0.22034218655572668 Energy: -1.152992512979294 Energy: -0.25543967608963075 Energy: 0.197129024539962 Energy: -1.0271570822063607 Energy: -0.12610205868048957 Energy: -1.12884969671859 Energy: -0.14378816397259353 Energy: -1.045261459730125 Energy: -1.2130319449372953 Energy: -0.28549509616367513 Energy: -1.3632043392422293 Energy: -0.29370371225800906 Energy: -1.5735142758424732 Energy: -1.4007779884306852 Energy: -1.16411125828082 Energy: -1.3798771104997043 Energy: 0.34856842697658946 Energy: -1.1378960746016795 Energy: 0.32095267912323255 Energy: -0.43368277930688315 Energy: -0.23394582346306692 Energy: -1.6480480666424806 Energy: -1.3501576155421668 Energy: -0.6275404020996856 Energy: -0.3334562402756552 Energy: -1.0001409677814244 Energy: -1.1741921006617286 Energy: 0.7113013563172282 Energy: -0.8597831331221961 Energy: -0.24509224862083756 Energy: -1.1277342346859869 Energy: -1.1844690290950055 Energy: -0.4334097894368444 Energy: -1.3328395557206179 Energy: -0.0515216538084597 Energy: -1.3169774203771425 Energy: -1.1963549733503756 Energy: -0.9738735795099084 Energy: -0.7447557199229653 Energy: -1.1489310133197692 Energy: -0.4392926118608227 Energy: -1.1123904791053814 Energy: -1.116003327350449 Energy: -0.4072466383426314 Energy: -1.2774847681775845 Energy: -0.43254262906008184 Energy: -0.4010928308858977 Energy: 0.19159997803244144 Energy: 0.2766843139256421 Energy: -1.7131763247937828 Energy: 0.03443608794198572 Energy: -1.4151245300218132 Energy: 0.09465167262510359 Energy: 0.2744025494582042 Energy: -0.9243255191190378 Energy: 0.09465625439190886 Energy: -1.4659913170549501 Energy: -0.9050539367567875 Energy: -1.021029063989461 Energy: -1.8409710591704445 Energy: -0.1293194412713596 Energy: -1.3879652740676722 Energy: -1.3220011789954347 Energy: 0.31258015316865917 Energy: -0.6317423522897345 Energy: -1.5159238464212892 Energy: -0.17209488171816245 Energy: 0.27688013143448004 Energy: -0.6393200640458875 Energy: -0.7035211420874047 Energy: -0.21366761872237997 Energy: -0.1718823179102582 Energy: 0.28667327289357425 Energy: -0.6701418290555099 Energy: 0.6581666273965279 Energy: -1.0063452709975782 Energy: -1.1888021072984072 Energy: -1.097601801564761 Energy: -1.0684292772920914 Energy: -1.273833252993505 Energy: -0.20534883261385545 Energy: -1.1498514821284698 Energy: -0.7452945769652004 Energy: -1.0691299974205097 Energy: -0.7212620757202556 Energy: -1.076045814372938 Energy: -1.3346552674035463 Energy: -0.10407197942131834 Energy: -0.47995376126746214 Energy: 0.2613286526338171 Energy: -0.6998963864614036 Energy: -1.6544279483792712 Energy: -1.1242168681896694 Energy: -0.581244302437605 Energy: -0.30100087710186413 Energy: -1.168224284968546 Energy: -0.33586645894776607 Energy: -0.3814978274049226 Energy: -1.0303358990648583 Energy: -1.3160523893616896 Energy: -0.502302183121904 Energy: -3.3387463364667216 Energy: 0.5784662212766221 Energy: -1.0561160045356752 Energy: -0.10149278663028179 Energy: 0.4906807920175512 Energy: -1.3043709360974662 Energy: -1.26327348395298 Energy: -1.1440697072880197 Energy: -0.2927139166031118 Energy: -1.3221697353973112 Energy: -0.1542236743684653 Energy: -1.209134185914856 Energy: -0.7377829626680983 Energy: 0.24929592820173607 Energy: 0.41671819474558425 Energy: -1.2057618880831105 Energy: -1.3245190262254671 Energy: 0.1476168971563356 Energy: 0.10442277891833382 Energy: -0.3692862789420002 Energy: -0.9934682105453208 Energy: -1.0551557064464003 Energy: -2.16301564832613 Energy: 0.09103318997181269 Energy: -0.5641244870226023 Energy: -0.5905818162958859 Energy: -0.2608476758282547 Energy: -0.5376242982481662 Energy: -1.181248511726355 Energy: -1.1897529082724205 Energy: -0.4640858882891061 Energy: -0.19530376410850736 Energy: -0.5241018589839848 Energy: 0.41574918758858914 Energy: -0.7128487394972253 Energy: -0.38625823412095456 Energy: -2.8844845690604903 Energy: -3.0330554643483447 Energy: 0.513012575926722 Energy: -2.0090198985662853 Energy: 0.5565123740002292 Energy: -1.3693720743878972 Energy: 0.25738695918821786 Energy: -0.4155666070025092 Energy: 0.3404868295019597 Energy: -0.14585351444659705 Energy: -1.5739496959851496 Energy: -0.1517881480000838 Energy: -1.0863465678481286 Energy: 0.18207269391475836 Energy: -0.15480143844519859 Energy: -1.1222779470512454 Energy: -2.9377405742263125 Energy: -1.2305001134430966 Energy: 0.3175127061663718 Energy: -1.241411847616324 Energy: -0.3477528831481506 Energy: -0.37393061156799023 Energy: -1.1045976816888854 Energy: 0.21899898970821313 Energy: -1.1633354245893712 Energy: -0.06709006515063613 Energy: -0.10769475282602355 Energy: -1.1394257539692787 Energy: 0.21979769504245444 Energy: -0.7064961828413145 Energy: -0.9502318708762233 Energy: -1.1083214228581126 Energy: -0.7230451830159085 Energy: -1.1107576614041001 Energy: -0.7165936504999731 Energy: -0.9527204789572229 Energy: -1.4397658483672797 Energy: -0.6378601805375147 Energy: -1.0671521968157855 Energy: -1.303939591123026 Energy: -0.2384986588815635 Energy: -0.9703324410319747 Energy: -0.8293817270804823 Energy: -0.27429816239716576 Energy: -0.1239831124887598 Energy: -0.2547267537958186 Energy: -0.7221867544002599 Energy: -0.6715037604173039 Energy: -0.2910240264681995 Energy: 0.2544494600036132 Energy: -1.9747367256375208 Energy: -1.3849839505500028 Energy: 0.01088425792058665 Energy: -0.014113694609110525 Energy: 0.26874991597766923 Energy: -1.708035256350145 Energy: -2.3822756331989456 Energy: 0.06995756546355457 Energy: -1.1040619290038725 Energy: -1.0668294702589762 Energy: -1.7194262995514251 Energy: -0.8400077160142646 Energy: -0.9733670037823312 Energy: -1.1176417503557514 Energy: 0.04450936606662456 Energy: -1.6514800146482602 Energy: -1.0049836467894553 Energy: -0.44008881201318595 Energy: -1.1556145652978387 Energy: -0.143196736960823 Energy: -0.8786509522344479 Energy: -0.18925912433054343 Energy: -0.5082679478100824 Energy: -1.033761257200711 Energy: -0.2935276216645494 Energy: 0.6795911262614431 Energy: -1.808163110987079 Energy: 0.46635129579800755 Energy: -1.2980898743032658 Energy: 0.28729722691635906 Energy: -1.371144137706761 Energy: -0.6275074036265209 Energy: -1.1628445308211621 Energy: -1.1115046841767742 Energy: 0.09493018797221028 Energy: -0.41776319297140263 Energy: -0.6282107957417414 Energy: -1.0336243395254467 Energy: -1.3937419919587233 Energy: -1.1713954699585778 Energy: -0.5218584388658775 Energy: -0.6415205782120768 Energy: -0.3923097419806704 Energy: -0.4800202282826279 Energy: -1.1056397997841285 Energy: -0.5210206294719062 Energy: -0.6485169623340248 Energy: -1.2691622575092665 Energy: -0.5511875127391236 Energy: -0.3155588221260564 Energy: 0.15540468307060948 Energy: 0.27374458577862404 Energy: -1.2476561912620234 Energy: -1.2844136446020047 Energy: -0.8981733071699869 Energy: 0.16098215416325473 Energy: 0.2756075163953224 Energy: -1.1527298371783894 Energy: -0.0051299963035560565 Energy: -0.8822029858313837 Energy: 0.19377561806350896 Energy: 0.2779735083585024 Energy: -1.0347400479482345 Energy: 0.004651285630089234 Energy: 0.3957832051240791 Energy: 0.10231224399900853 Energy: 0.17495835363333823 Energy: -0.3888742159164813 Energy: -1.4256685576067207 Energy: -1.067212837943679 Energy: -0.9121522008613958 Energy: 0.4255674070537838 Energy: 0.44324984470961537 Energy: -0.19720903714829882 Energy: -0.9434430419276739 Energy: -1.4903811615102966 Energy: 0.2939913609460766 Energy: -0.2898679486634197 Energy: -0.94342324674228 Energy: -2.3317691731883174 Energy: -0.22620359589140565 Energy: -0.6387649325935041 Energy: -1.137484489992799 Energy: -1.2778902683449422 Energy: -0.9616833770690191 Energy: -0.541078707065711 Energy: -0.6388662678603585 Energy: -0.3836491917481709 Energy: -1.2270808009445713 Energy: -3.572504426672835 Energy: -1.0827555070344108 Energy: 0.30927000159475115 Energy: -0.2718239628001928 Energy: -1.2384628411493162 Energy: -0.9994948691218863 Energy: -1.0054323544929613 Energy: -0.948786391263441 Energy: -1.8351217089075729 Energy: -1.2769806098904026 Energy: -1.0090444220532946 Energy: -1.3127304250244747 Energy: -0.4790285410823093 Energy: 0.2517223345927963 Energy: -0.6689047895777579 Energy: -1.1727656876799495 Energy: -0.4622972351328345 Energy: -0.47734999187633836 Energy: -0.3083060639895725 Energy: -0.8223218416497547 Energy: -1.1784311662144795 Energy: -0.15929840944761056 Energy: -0.06069148957502742 Energy: -0.44700072372491156 Energy: -1.101078485202925 Energy: -0.9632048716351064 Energy: -2.787028638462981 Energy: -0.016876313987278898 Energy: -0.1455906573870644 Energy: -1.0120798668925375 Energy: -0.5933502089054367 Energy: -0.6696471849217411 Energy: -1.0094521882005394 Energy: 0.2617605125253146 Energy: 0.4830583237064474 Energy: 0.24473837423578768 Energy: -0.8472329867048539 Energy: -1.4844760857444328 Energy: -0.2924975200688938 Energy: -1.1106435387927331 Energy: -0.9085549151546791 Energy: -1.3310758372276368 Energy: 0.13503243572395945 Energy: 0.16960316686426993 Energy: -1.1322614211704725 Energy: -1.2331157791526015 Energy: -1.3299010816802483 Energy: 0.12887278862308615 Energy: -0.5210230581421033 Energy: 0.1686564751541915 Energy: -0.33299580866315337 Energy: -1.0493350337741865 Energy: -1.4191173521214397 Energy: -0.47133949989177426 Energy: -1.3479317429980828 Energy: -0.2628584461002082 Energy: -0.31626665048074337 Energy: -1.3063133519749015 Energy: -0.5726994949693253 Energy: -0.9210443023854448 Energy: -1.6298358347625381 Energy: -1.159935873343885 Energy: 0.2822348053820748 Energy: -1.4317807107292837 Energy: -0.19796785410698156 Energy: 0.56320442989586 Energy: -1.2497574027007738 Energy: 0.09555875976580781 Energy: -1.272440647261079 Energy: 0.34265245091928304 Energy: -1.7422147387247338 Energy: 0.42144887489359084 Energy: -1.4252778518363094 Energy: -1.061436247260256 Energy: 0.27518686575222784 Energy: -0.14620646859889902 Energy: 0.3313140259819131 Energy: -0.34843107685210684 Energy: -0.16922947552621034 Energy: 0.29159110572563246 Energy: -0.9394925128707867 Energy: -0.7035230575486474 Energy: -1.0230687637416094 Energy: -0.4470548865602615 Energy: -0.50394355408747 Energy: -0.706042784776907 Energy: 0.5236054689335609 Energy: -0.10591298423249991 Energy: -0.8988737356091663 Energy: -0.2148351759278787 minimum gb energy = -3.572504426672835 eV minimum distance = 2.21906949812727 Angstroms sigma value = 293 ======================================== theta = 101.5369590328155 ======================================== Energy: 0.94015327865491 Energy: 0.100577159190769 Energy: -0.08285516286659304 Energy: -0.08792955633435715 Energy: 0.6126158459700036 Energy: 0.2748397097891722 Energy: 0.11056641642875772 Energy: -0.10618953203246859 Energy: -0.10546392155093444 Energy: 0.6121382745334685 Energy: -0.06983161815210298 Energy: 0.1520145512694908 Energy: 0.05132414982527943 Energy: -0.15095543366187278 Energy: 0.09547535149483852 Energy: -0.074568709314084 Energy: -2.5587442486525664 Energy: 0.6127054948925353 Energy: -0.09175335640915695 Energy: 0.08624656606699077 Energy: -0.12183512367951604 Energy: 0.11428589161713958 Energy: -0.08285698221641596 Energy: -0.08926214881181647 Energy: -0.10667752720979826 Energy: -0.11236761689278055 Energy: 0.1185746932167827 Energy: -0.16716023323006582 Energy: -0.07821056249242855 Energy: -0.11225708671934156 Energy: -2.550803398056305 Energy: -1.249823087729326 Energy: 0.5997421189625345 Energy: -0.12574786522864884 Energy: -0.11536117840250594 Energy: -2.85108442779537 Energy: 0.18652572833467235 Energy: 0.6108003877051015 Energy: -0.10964287540632509 Energy: 0.7896051727333642 Energy: -0.11017676432438624 Energy: 0.6142633356798116 Energy: 0.19779765391903392 Energy: 0.7068031581758862 Energy: 0.09442685079393914 Energy: -0.08151442027772793 Energy: 0.6120951238611902 Energy: 0.15828066890741355 Energy: -0.094376290451851 Energy: 0.07347991656289633 Energy: -0.0881070344190974 Energy: -1.9569234533800222 Energy: 0.08084529938104774 Energy: -0.10293357230727557 Energy: 0.6145348252238586 Energy: -0.08677570912963099 Energy: -0.06867365026663909 Energy: 0.11342960979023356 Energy: -0.10134512030651661 Energy: 0.6162254988377621 Energy: -0.10458034712437261 Energy: 0.7879548511613808 Energy: -0.10308643002872003 Energy: 0.07328271316727171 Energy: -0.08827650180408078 Energy: -0.10211368998262105 Energy: 0.7875202093486261 Energy: 0.14807212344568593 Energy: 0.08274148344739325 Energy: -0.135295351351058 Energy: -0.10725686577780691 Energy: -0.08871059548802766 Energy: 0.673307303520231 Energy: 0.24721988221965913 Energy: 0.6143507974811111 Energy: -0.09342259050406565 Energy: -0.08632427578479317 Energy: 0.6901106429718846 Energy: -1.7967000409571003 Energy: 0.6146043031024369 Energy: 0.09755473300894886 Energy: 0.6104122859087825 Energy: -0.09822419444882284 Energy: 0.5920438959895148 Energy: -0.1007604051394849 Energy: 0.16844795391302472 Energy: 0.15565760247673563 Energy: 0.14422712331362095 Energy: 0.5765923134108227 Energy: -0.09546558219520218 Energy: -0.09545582736447338 Energy: 0.08512105675773368 Energy: -0.1081808199018838 Energy: -0.10520730232514833 Energy: 0.10208295795318854 Energy: -0.054184084483287674 Energy: 0.09016806597464491 Energy: -0.0922041046525192 Energy: -0.09677165146045044 Energy: 0.09113453260110407 Energy: 0.5587229830596588 Energy: 0.04715227997712997 Energy: -0.13331652117683232 Energy: -0.10260331887145964 Energy: 0.1610393896039122 Energy: 0.5887374575217935 Energy: -3.453828919020059 Energy: 0.7875928357663463 Energy: -0.12072120102990562 Energy: 0.07204869033896254 Energy: 0.9401933253725073 Energy: 0.10298211158943278 Energy: -0.07497602679973502 Energy: -0.10610147500523436 Energy: 0.6151814935178098 Energy: 0.9394881762871271 Energy: 0.10987396494285154 Energy: -0.08891141813823616 Energy: -0.10936931181900242 Energy: 0.6132922907876229 Energy: -0.06994381039309724 Energy: 0.12976762454888197 Energy: 0.15585416413382644 Energy: -0.11667151298749696 Energy: 0.083689473337084 Energy: -0.07929012101918712 Energy: -1.8362003460251968 Energy: 0.6115320559236986 Energy: -0.10908242020395485 Energy: 0.08460044389587891 Energy: -0.1112732763137205 Energy: 0.11546436779280503 Energy: -0.06744992028901811 Energy: -0.08805909933419476 Energy: -0.07776324804427323 Energy: -0.11016006453678272 Energy: 0.11671643414862239 Energy: -3.046859608938922 Energy: -0.0764942278199243 Energy: -0.108383721958773 Energy: -0.038769575867207536 Energy: 0.5277630747201907 Energy: 0.6021631203453814 Energy: -0.11019331495423561 Energy: -0.10849170888273325 Energy: -0.11031986486757751 Energy: 0.15907116071933852 Energy: 0.6106833204268812 Energy: -0.11683389868513178 Energy: -0.11095282813512572 Energy: -0.09427474283021928 Energy: 0.6133848574786739 Energy: 0.20349503071223424 Energy: -1.6626228224580222 Energy: 0.09689708565910463 Energy: -0.11283860105987464 Energy: 0.6121832295763464 Energy: 0.17688633249155025 Energy: -1.0899188563184299 Energy: 0.10153762707908165 Energy: -2.4265010652103522 Energy: -1.9424491092192218 Energy: 0.10633587844840701 Energy: -0.10248822306894002 Energy: 0.6142840100316795 Energy: -0.09157704386074081 Energy: -0.07515216678948705 Energy: 0.10541479790902884 Energy: -0.10036495921934005 Energy: 0.6155939347194602 Energy: -0.10554880741306429 Energy: 0.7871817887306871 Energy: -0.1356447461442092 Energy: 0.07269712334075497 Energy: -0.0721387055690279 Energy: -0.10126353426584606 Energy: 0.7872850861905715 Energy: 0.10307992702305331 Energy: 0.06452778248430324 Energy: -0.05075680466483532 Energy: -0.10917525321372754 Energy: -0.08918743419288219 Energy: -2.441813813029087 Energy: 0.21499239482519075 Energy: 0.6141868129874568 Energy: -0.09423935874729712 Energy: -0.08806935986718628 Energy: 0.6856774380542091 Energy: 0.21755891486381343 Energy: 0.6155155281150873 Energy: -1.2072746514346306 Energy: 0.610538150359285 Energy: -0.09198976061552312 Energy: 0.5935667970582519 Energy: -0.06576302823453861 Energy: 0.15024694419028578 Energy: 0.03263738753157935 Energy: 0.12494745641687918 Energy: 0.5821624525427223 Energy: -2.0634333208689744 Energy: -0.09577453111991349 Energy: 0.09938132824109112 Energy: -1.4479859581154546 Energy: -0.10924619216615042 Energy: 0.12203896798776202 Energy: -0.09410570438552854 Energy: 0.11148987751753045 Energy: 0.05835132057034637 Energy: -0.11566334837487889 Energy: 0.11140940638543817 Energy: 0.5487483362236261 Energy: 0.07534332130506795 Energy: -0.10194214817518589 Energy: -0.10604188734538454 Energy: 0.1609522171634775 Energy: 0.5855938062219148 Energy: 0.07726121938091367 Energy: 0.7871949365521564 Energy: -0.10383188939154232 Energy: 0.07191126498033122 minimum gb energy = -3.453828919020059 eV minimum distance = 2.27255387436459 Angstroms sigma value = 15 ======================================== theta = 110.02717248395858 ======================================== Energy: -2.0126765026724116 Energy: -2.228402989003379 Energy: -1.4200096512779197 Energy: -1.6542559692219154 Energy: -1.4546101563119822 Energy: -1.2473284769605235 Energy: -1.847238134255658 Energy: -1.597791483356097 Energy: -1.6418908538033765 Energy: -1.367036754897255 Energy: -1.4639486315873216 Energy: -2.345377260740872 Energy: -1.6814649842348692 Energy: -1.639376720894462 Energy: -1.7067754914305502 Energy: -2.287943417151379 Energy: -1.8790375578034872 Energy: -1.6594981348134707 Energy: -1.6780247748644834 Energy: -1.7392272879435038 Energy: -1.4574050174075708 Energy: -2.9309233946337563 Energy: -1.48861277367184 Energy: -2.191417480720573 Energy: -1.9516450168683162 Energy: -1.5669862744409249 Energy: -1.79923245579635 Energy: -1.4372200448765602 Energy: -1.5768905259684132 Energy: -1.6624618015419086 Energy: -1.9327972435386507 Energy: -1.7722783031348435 Energy: -1.3961011948656126 Energy: -2.315660100673423 Energy: -3.3708495233334412 Energy: -1.9273802683734083 Energy: -2.1242329513242955 Energy: -1.5503447497416498 Energy: -1.9282815663593633 Energy: -1.7669051832444704 Energy: -1.60250182235843 Energy: -1.5484143945441315 Energy: -1.556456358011212 Energy: -1.6510191243855197 Energy: -1.6734189910018136 Energy: -1.706759552327771 Energy: -1.334368657304642 Energy: -2.1261437943028603 Energy: -2.3685953172182086 Energy: -2.636109563735424 Energy: -2.3156263694708126 Energy: -1.8081031808620562 Energy: -3.048814291993123 Energy: -1.6439846200027424 Energy: -2.6319370958651493 Energy: -1.31051499914105 Energy: -2.2888616202709353 Energy: -1.894308298891418 Energy: -3.110244407316251 Energy: -1.6526897936986342 Energy: -3.143923278439051 Energy: -1.4629791318842613 Energy: -2.4152898146387467 Energy: -2.7064286632885817 Energy: -1.599109622583564 Energy: -2.0243552699191296 Energy: -1.8632176845657555 Energy: -3.1789771665024147 Energy: -1.6444090173322394 Energy: -1.7939231840311658 Energy: -1.8777261667184453 Energy: -1.6461487699395134 Energy: -1.481606969843435 Energy: -1.9436665214813742 Energy: -1.3972298015385178 Energy: -1.6906113745538318 Energy: -1.7166695900114572 Energy: -1.5264916193136155 Energy: -1.5976891296539257 Energy: -1.5844214186233254 Energy: -3.4079928836923754 Energy: -2.1037731146797682 Energy: -1.6954342675051386 Energy: -2.252341015866044 Energy: -1.7281797011996158 Energy: -2.3361094736172423 Energy: -2.1372901670672784 Energy: -1.6226853448553153 Energy: -1.3725962866302974 Energy: -1.4537137694863427 Energy: -1.6993427734506996 Energy: -1.333434750524655 Energy: -1.6091342953477212 Energy: -1.5868995661175072 Energy: -1.696205580375758 Energy: -1.55540976063554 Energy: -2.133365612242518 Energy: -1.4140895873576587 Energy: -2.5534837058347897 Energy: -1.5833908255673677 Energy: -1.3809228769277164 Energy: -1.8942568102073063 Energy: -2.0148848355270714 Energy: -1.5812289889303177 Energy: -1.3110551062541844 Energy: -1.394325929644051 Energy: -1.49494052881475 Energy: -1.6437481912289809 Energy: -1.7893265667937763 Energy: -1.5565977333242933 Energy: -1.6552122040387247 Energy: -1.5130101210552118 Energy: -1.638038091448489 Energy: -1.4792268046974033 Energy: -1.5229714165632433 Energy: -1.5001110748954807 Energy: -1.5890209943025966 Energy: -1.7977521326222339 Energy: -1.3266910262324572 Energy: -1.385905618885338 Energy: -1.4085586694061554 Energy: -1.463051850139263 Energy: -1.4844231120665412 Energy: -1.507732269273723 Energy: -1.7472678677586468 Energy: -1.4664786028591197 Energy: -1.871740850578067 Energy: -1.6903578664830277 Energy: -1.2897870702887122 Energy: -1.5855858203585464 Energy: -1.6451560112933072 Energy: -2.28849577156633 Energy: -1.6014127415084052 Energy: -1.5526707441872791 Energy: -1.9171491036344293 Energy: -1.6902840146673903 Energy: -2.925129326252196 Energy: -1.6696152665983912 Energy: -1.9978997966340664 Energy: -3.240905004138716 Energy: -2.358416834492658 Energy: -2.9412037303768637 Energy: -2.8117588033144933 Energy: -1.5295003276989791 Energy: -2.7367231729810992 Energy: -1.8201213725795065 Energy: -2.256455296269399 Energy: -2.6151434325922076 Energy: -1.4015269939025414 Energy: -2.878533890394781 Energy: -1.6092779661870147 Energy: -2.123756883537591 Energy: -2.2366699434674575 Energy: -1.7645245562453753 Energy: -1.272409819264658 Energy: -1.515319143045478 Energy: -2.134125834782943 Energy: -1.8926518725337418 Energy: -1.466405106689746 Energy: -1.6598313973028709 Energy: -3.4901549200684547 Energy: -3.2109049068281754 Energy: -2.878918584335268 Energy: -2.2027824895758346 Energy: -1.3102897091778913 Energy: -2.1080618467393766 Energy: -1.8899410750539791 Energy: -1.7063537741995725 Energy: -1.542904875451675 Energy: -1.884084854896669 Energy: -2.2641594938807237 Energy: -2.327473153962863 Energy: -2.2593006621651273 Energy: -1.6641942406058199 Energy: -1.6692373689075863 Energy: -1.8323231109506262 Energy: -2.3366131462752056 Energy: -3.028700345693201 Energy: -1.3549078755286146 Energy: -1.7734988974209835 Energy: -2.3716370793179635 Energy: -1.386248997125248 Energy: -1.3152334520243787 Energy: -1.7530373895067384 Energy: -2.547291914723142 Energy: -1.833467820720785 Energy: -2.258496288109032 Energy: -1.4143022163194336 Energy: -1.6555918973223591 Energy: -2.0062743421553724 Energy: -1.4805267545110283 Energy: -3.0796254175662336 Energy: -1.7478774697209902 Energy: -1.5895716476512225 Energy: -2.1804516570747725 Energy: -1.6796492761139943 Energy: -2.387571394365524 Energy: -1.6875018916115254 Energy: -1.8059657563430758 Energy: -2.150788045985123 Energy: -1.9031320782623589 Energy: -1.924714510024626 Energy: -1.6722511730236005 Energy: -1.5433900434076806 Energy: -1.5024638132090407 Energy: -2.1556771878474423 Energy: -1.5418249409567937 Energy: -1.5990775814856966 Energy: -1.4919330817369008 Energy: -1.7638991345566435 Energy: -1.5347368493842057 Energy: -2.261839145621201 Energy: -1.479175964805782 Energy: -1.4177495969176885 Energy: -1.3158835886876588 Energy: -1.6152829402753444 Energy: -1.5651150809267171 Energy: -1.5852264836988323 Energy: -2.4206771979434407 Energy: -1.4723014335669586 Energy: -1.313416849601742 Energy: -1.5719692896983686 Energy: -1.9184594711117533 Energy: -1.82612729785294 Energy: -1.469762695513919 Energy: -2.750913253078164 Energy: -1.5844894311423043 Energy: -3.1032664421093594 Energy: -1.6577016026548517 Energy: -1.4094562673644537 Energy: -1.3210421183431493 Energy: -1.5757961188515366 Energy: -1.410760175474403 Energy: -2.089932510225127 Energy: -1.6932102065377395 Energy: -1.4928834456415883 Energy: -1.5897008148490916 Energy: -1.2814850417322468 Energy: -1.6595084434825125 Energy: -1.5946597899906372 Energy: -1.957080062804475 Energy: -1.6557161961669404 Energy: -1.8978137164112032 Energy: -1.4134050673887721 Energy: -1.5097284502060966 Energy: -1.481227270386469 Energy: -1.8173978780422693 Energy: -2.5372416511995444 Energy: -2.0786967698883982 Energy: -2.2157953706765667 Energy: -1.2372345479103455 Energy: -1.6469156360216157 Energy: -1.5064093140378338 Energy: -1.4585120015280546 Energy: -2.118794828423949 Energy: -1.4546637950924475 Energy: -1.744048537322503 Energy: -1.613686818881099 Energy: -2.4156614000968193 Energy: -1.5951769510464693 Energy: -1.528747832397143 Energy: -2.8606592115293052 Energy: -3.612512112314354 Energy: -1.7863348734783415 Energy: -1.764841540809736 Energy: -1.4525218560567463 Energy: -3.5829869442346416 Energy: -1.7035814553249984 Energy: -3.312293962440885 Energy: -1.7818235891649412 Energy: -2.615197265757839 Energy: -2.4691316570339663 Energy: -1.5177190626423362 Energy: -2.5597215874608246 Energy: -3.0143565901979263 Energy: -1.7538472570105514 Energy: -1.508457374335399 Energy: -1.7255142532396077 Energy: -2.342313562077917 Energy: -2.2462611688071754 Energy: -1.5917730511416643 Energy: -1.371179985571404 Energy: -1.3483383686541257 Energy: -1.5118000436361014 Energy: -1.3309942869957387 Energy: -1.7616196292747963 Energy: -1.3198543144515773 Energy: -1.4785853357092587 Energy: -3.316967937129522 Energy: -1.5604065422007354 Energy: -3.2186064629069793 Energy: -1.8668936868351336 Energy: -3.357795236446072 Energy: -2.6010895625837422 Energy: -1.990237753469251 Energy: -2.9990644094119054 Energy: -1.416393175080101 Energy: -1.9342464729697568 Energy: -3.1514010022763523 Energy: -1.7396272004801896 Energy: -2.674711981695089 Energy: -1.750818698040959 Energy: -3.0015915878012223 Energy: -2.835228068325852 Energy: -1.257702694656261 Energy: -3.261070640738757 Energy: -2.9486046040388194 Energy: -2.679588007614688 Energy: -1.8399102336727833 Energy: -1.3624110356701173 Energy: -1.710749676663622 Energy: -1.6804325247544383 Energy: -2.07541053701454 Energy: -1.4198073486048217 Energy: -1.4992659349174862 Energy: -1.7191605790606082 Energy: -1.4449813516795516 Energy: -1.587317582406747 Energy: -1.2714013685733538 Energy: -1.9375055659209144 Energy: -1.6495246035177946 Energy: -1.1081703378040324 Energy: -1.598937584907959 Energy: -2.6490901721024973 Energy: -3.2653108507686315 Energy: -1.699065014400316 Energy: -1.487275430487444 Energy: -1.5158652175129868 Energy: -1.9136450537831258 Energy: -1.8186830946631254 Energy: -1.565965163345044 Energy: -1.51791370778944 Energy: -1.795158851198559 Energy: -2.257600907575138 Energy: -1.600126040613871 Energy: -1.485212209279754 Energy: -2.3364888193609463 Energy: -3.066650183547519 Energy: -1.5104144513449635 Energy: -1.7149087118463193 Energy: -2.02109181654386 Energy: -1.4390431011362126 Energy: -2.4021018177603377 Energy: -1.6457561998314016 Energy: -1.4566533326438955 Energy: -2.5663588520429403 Energy: -1.507707489888539 Energy: -2.304052789753291 Energy: -1.7654382413105563 Energy: -1.5156371472882464 Energy: -1.5088903615253348 Energy: -1.5500432910324107 Energy: -1.766934468712909 Energy: -1.6503311787039294 Energy: -1.5594099918188689 Energy: -1.7549228908941812 Energy: -1.5764484498721418 Energy: -1.6886406828718938 Energy: -1.5806565051730928 Energy: -1.6751863340955855 Energy: -1.2936104758919396 Energy: -2.7852751593036698 Energy: -1.4415451944515736 Energy: -1.449050178030862 Energy: -1.6885613610325478 Energy: -2.197162797296664 Energy: -2.487694820372489 Energy: -1.5099336597688633 Energy: -1.3156203897167171 Energy: -1.6152102490665767 Energy: -1.7585691499474227 Energy: -3.074296406879489 Energy: -1.5877998485781297 Energy: -1.5745093914944432 Energy: -1.4422877840360029 Energy: -1.5708152916129932 Energy: -1.7170816367602006 Energy: -1.581762064644528 Energy: -1.4211077729236024 Energy: -3.274501158339228 Energy: -1.9248749501346347 Energy: -1.4666871813123854 Energy: -2.871569645292913 Energy: -1.5251442667794421 Energy: -1.9856185662409327 Energy: -1.7221539328871616 Energy: -1.9946209096078045 Energy: -3.4175262096721637 Energy: -1.475594803561966 Energy: -2.7963854171101694 Energy: -1.3550977713288326 Energy: -2.4995639231733797 Energy: -2.2973203447975044 Energy: -2.1982141223404246 Energy: -1.2668933675318723 Energy: -1.5121082811634345 Energy: -2.5052235165942505 Energy: -2.2654686103325035 Energy: -1.6355218943825698 Energy: -1.5501064051514266 Energy: -1.1519237087253635 Energy: -1.8899831583167708 Energy: -1.9925281599299938 Energy: -1.6575370212019842 Energy: -1.4056502037738545 Energy: -1.1853505969691702 Energy: -2.047202590225853 Energy: -2.3303962240723095 Energy: -1.649078765210148 Energy: -1.4717432011224554 Energy: -2.540027833246824 Energy: -1.7138705328296966 Energy: -1.613555318567011 Energy: -1.817639211192523 Energy: -1.7810299828941876 Energy: -1.8752692692971855 Energy: -2.2414803130877936 Energy: -3.048114564099125 Energy: -2.346938736112417 Energy: -1.7530643333997424 Energy: -2.9014154079581864 Energy: -2.168354912344139 Energy: -2.597158263861191 Energy: -1.8524214140110429 Energy: -1.8973820903476073 Energy: -1.7318962798589383 Energy: -1.1753257475240138 Energy: -1.4873102744145006 Energy: -1.507320023664974 Energy: -3.2133520205365538 Energy: -1.4161017946021401 Energy: -3.6948024553151804 Energy: -1.6274785373782379 Energy: -1.592018671820209 Energy: -1.7520666023178082 Energy: -2.5323192641655665 Energy: -3.2187219014373154 Energy: -1.6739192372365261 Energy: -2.101066254742244 Energy: -2.4485401335606483 Energy: -1.5538747925253182 Energy: -1.350253146101764 Energy: -1.6132684919232583 Energy: -2.3741949832284845 Energy: -1.60026975080306 Energy: -3.7869635718733323 Energy: -1.6725714193635015 Energy: -1.5774146082048441 Energy: -1.236318370619761 Energy: -1.6175525636999954 Energy: -1.4594762076044587 Energy: -1.63542867364454 Energy: -1.6213342694576385 Energy: -1.250231070828789 Energy: -3.1504285208066114 Energy: -1.604343476716643 Energy: -2.3204835348328436 Energy: -1.586230721211759 Energy: -1.3706727030702455 Energy: -1.3913833952522607 Energy: -1.4290413225229013 Energy: -2.1694631283571786 Energy: -1.1781769837252354 Energy: -2.4073871052514235 Energy: -1.5719477048577504 Energy: -2.5792036099451763 Energy: -1.5023664138267632 Energy: -1.3609712648205459 Energy: -1.5418555598872319 Energy: -1.5252274760146427 Energy: -1.6188129785741694 Energy: -1.589842293314163 Energy: -2.6280309489090645 Energy: -2.047413366184505 Energy: -1.9420262850457262 Energy: -1.7978293890615948 Energy: -1.5189004441880212 Energy: -1.9008263844357072 Energy: -1.8739157782471454 Energy: -2.042214867214154 Energy: -1.1942101757543653 Energy: -1.9871458709085907 Energy: -1.4234283291229162 Energy: -2.2766854504766454 Energy: -1.3466473678568462 Energy: -1.1694710856994326 Energy: -1.5759297205402938 Energy: -1.4310557137631703 Energy: -1.8012575573211755 Energy: -1.41284290895571 minimum gb energy = -3.7869635718733323 eV minimum distance = 2.17536806569291 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: -2.293661683547319 Energy: -2.4738550443582943 Energy: -1.8183944589406722 Energy: -2.1688494607730844 Energy: -2.097284856193414 Energy: -2.1867304423692064 Energy: -2.195184122543742 Energy: -1.4409649077992663 Energy: -2.1155281126087204 Energy: -1.372561352102738 Energy: -1.6767067187829088 Energy: -1.7011753999095252 Energy: -2.736839947872055 Energy: -1.8478087806273809 Energy: -1.9206809469570965 Energy: -2.3245997453183174 Energy: -1.8384912730496987 Energy: -3.87476391042605 Energy: -2.0701420131232298 Energy: -1.502041089507205 Energy: -2.8041016147958095 Energy: -3.233727603054106 Energy: -1.9687429858752443 Energy: -3.0222310080570582 Energy: -3.2843913922919357 Energy: -2.5072505800697784 Energy: -3.2265837378438547 Energy: -2.5636420439815173 Energy: -3.305719458194513 Energy: -2.385622312307565 Energy: -2.723424010068468 Energy: -2.4479075185284094 Energy: -3.127866112748156 Energy: -2.996824905315765 Energy: -3.6023236711224347 Energy: -2.5868784365015816 Energy: -3.252598206551573 Energy: -2.212123091162021 Energy: -2.8302031470776994 Energy: -3.3061326276516105 Energy: -1.8269063525570788 Energy: -2.0764426233510673 Energy: -3.559577146105391 Energy: -2.0546838655695123 Energy: -2.5008942657188955 Energy: -3.096220349129073 Energy: -2.3309914707280073 Energy: -3.5865429608533566 Energy: -2.1476364777742973 Energy: -1.6936100808468386 Energy: -2.707354059814696 Energy: -2.289340130890908 Energy: -3.4079541327921885 Energy: -3.032876050481151 Energy: -2.381433573734367 Energy: -3.10406894708699 Energy: -2.4626134385770717 Energy: -2.5200649869236575 Energy: -2.8275894658486993 Energy: -2.0384509306658454 Energy: -2.5575469857687367 Energy: -1.9738115029375949 Energy: -3.0457636675353217 Energy: -2.376216481482885 Energy: -2.187342973737298 Energy: -2.1612489569849043 Energy: -1.82840489099918 Energy: -2.9718147051508756 Energy: -1.6832074876324108 Energy: -1.6178379884896548 Energy: -2.748097774161758 Energy: -1.5320787276308763 Energy: -2.280810382058165 Energy: -2.283449545836278 Energy: -1.9606384884593266 Energy: -2.136617467814241 Energy: -1.6128387857923034 Energy: -2.507884222315508 Energy: -2.380393873976453 Energy: -2.233735740540209 Energy: -2.2752773210996957 Energy: -1.6210788476138478 Energy: -2.5433760330629487 Energy: -2.725411055818476 Energy: -3.003752828560021 Energy: -2.059793217833251 Energy: -2.3392755423304403 Energy: -2.5406272718232557 Energy: -2.4926319800701595 Energy: -3.034103027193738 Energy: -2.855499563412804 Energy: -2.4097370371220097 Energy: -2.1972781201340976 Energy: -1.8953122123793078 Energy: -2.2651250201861712 Energy: -2.5603703466725625 Energy: -1.949055639663821 Energy: -2.3038627913823997 Energy: -3.8037928066982682 Energy: -2.221805639566141 Energy: -1.8230296181510388 Energy: -3.332454858463029 Energy: -1.9137825411871476 Energy: -3.23017970705497 Energy: -3.4264297783087123 Energy: -1.9670368083930494 Energy: -3.460075167354572 Energy: -2.1610204503379715 Energy: -3.077489429620339 Energy: -2.9977200774996975 Energy: -3.64302007443932 Energy: -2.189430947862415 Energy: -2.4274075628413403 Energy: -2.4374433546967236 Energy: -3.584238034748917 Energy: -3.70629647874249 Energy: -2.3778851474873623 Energy: -3.2462265442824574 Energy: -1.959418150175755 Energy: -3.8330825991479296 Energy: -1.6487100286580232 Energy: -2.037075402073696 Energy: -2.2774449588198498 Energy: -2.580368561010535 Energy: -3.800532269404663 Energy: -1.7562539296037893 Energy: -2.133116395309419 Energy: -1.7281759699946335 Energy: -1.9466564836246898 Energy: -3.1780483048152064 Energy: -0.605390076223873 Energy: -3.8598425155056897 Energy: -1.9651296925007948 Energy: -2.342621686473254 Energy: -2.378247609758829 Energy: -2.6186607874491252 Energy: -2.915308103435709 Energy: -1.5251251998499644 Energy: -3.5863109282819328 Energy: -3.100258992373813 minimum gb energy = -3.87476391042605 eV minimum distance = 2.25095831771681 Angstroms sigma value = 33