Model name: model_name=Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 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=3.6583647802472123 cohesive_energy=4.00235933893852 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 Max. denominator: max_denominator=8 Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5 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: 0.01706527937577269 Energy: 0.06779521496312924 Energy: 0.06779521496312924 Energy: 0.017065279374361243 Energy: 0.06779521496312924 Energy: 0.06779521496312924 Energy: 0.017065279374361243 Energy: 0.06779521496312924 Energy: 0.06779521496312924 Energy: 0.01706527937577269 Energy: 0.06519821862333233 Energy: 0.022039486043046518 Energy: 0.06216817715803847 Energy: 0.06519821862333233 Energy: 0.022039486043046518 Energy: 0.06216817715803847 Energy: 0.06519821862333233 Energy: 0.022039486043046518 Energy: 0.06216817715803847 Energy: 0.06519821862333233 Energy: 0.48672173458487533 Energy: -0.11017163480747767 Energy: -0.11017163480747767 Energy: 0.4868501135047922 Energy: -0.11017163480747767 Energy: -0.11017163480747767 Energy: -0.6852177643734506 Energy: -0.11017163480747767 Energy: -0.11017163480747767 Energy: -0.7329588071873764 Energy: 0.06519821862333233 Energy: 0.06216817715803847 Energy: 0.022039486043046518 Energy: 0.06519821862333233 Energy: 0.06216817715803847 Energy: 0.022039486043046518 Energy: 0.06519821862333233 Energy: 0.06216817715803847 Energy: 0.022039486043046518 Energy: 0.06519821862333233 Energy: 0.017065279374361243 Energy: 0.06779521496312924 Energy: 0.06779521496312924 Energy: 0.017065279374361243 Energy: 0.06779521496312924 Energy: 0.06779521496312924 Energy: 0.017065279374361243 Energy: 0.06779521496312924 Energy: 0.06779521496312924 Energy: 0.01706527937577269 Energy: 0.06519821862333233 Energy: 0.022039486043046518 Energy: 0.06216817715803847 Energy: 0.06519821862333233 Energy: 0.022039486043046518 Energy: 0.06216817715803847 Energy: 0.06519821862333233 Energy: 0.022039486043046518 Energy: 0.06216817715803847 Energy: 0.06519821862333233 Energy: 0.4865612453715388 Energy: -0.11017163480747767 Energy: -0.11017163480747767 Energy: 0.48684635758092193 Energy: -0.11017163480747767 Energy: -0.11017163480606622 Energy: -2.84807750918394 Energy: -0.11017163480747767 Energy: -0.11017163480747767 Energy: -0.6870196783640704 minimum gb energy = -2.84807750918394 eV minimum distance = 2.34865915511083 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: -1.5852164654783587 Energy: -3.5787122065780124 Energy: -2.2415751364726337 Energy: -1.7035567898602568 Energy: -3.390721091413642 Energy: -2.244016486526529 Energy: -1.5852162561372805 Energy: -3.5911042123907224 Energy: -2.2497471108333733 Energy: -1.6987676508519594 Energy: -2.122546101367395 Energy: -2.9433476735231516 Energy: -3.382809767248943 Energy: -2.1225460942246355 Energy: -2.943297303917461 Energy: -3.38280928583674 Energy: -2.122546094874674 Energy: -2.9433102677140073 Energy: -3.38280824706313 Energy: -2.12254609020283 Energy: -3.279190898036923 Energy: -3.4404359669359716 Energy: -2.404970046141555 Energy: -3.6550058591087575 Energy: -3.437068468650886 Energy: -2.4049112739918015 Energy: -3.2881323691853015 Energy: -3.3909006945364872 Energy: -2.4044050533036403 Energy: -3.7271588778917293 Energy: -1.9512756452042523 Energy: -3.2854409391834207 Energy: -2.1134956299582743 Energy: -1.9512689215090617 Energy: -3.2556153988246446 Energy: -2.113495906079618 Energy: -1.9512513419426898 Energy: -3.177274001376112 Energy: -2.113496115864365 Energy: -1.9512837092347988 Energy: -1.571164467840212 Energy: -3.6057893230403875 Energy: -1.8219739286435654 Energy: -1.5711644754418517 Energy: -3.6765039535990236 Energy: -2.1710312392152944 Energy: -1.5711644668421778 Energy: -3.6057894014520815 Energy: -1.8220567712078637 Energy: -1.5711644498127415 Energy: -2.1751662021769587 Energy: -2.84982789246598 Energy: -2.348742677250935 Energy: -2.148987223286764 Energy: -2.8498278702608113 Energy: -2.3484778929530514 Energy: -2.393352224753046 Energy: -2.849827891101282 Energy: -2.348130271018556 Energy: -2.171305011846362 Energy: -3.875319560929534 Energy: -1.7718834445752734 Energy: -2.096217200201714 Energy: -3.871387350070626 Energy: -1.771883348328902 Energy: -2.076367257522963 Energy: -3.875034936284459 Energy: -1.7718823343792247 Energy: -2.0853293642558466 Energy: -3.875741825757893 Energy: -2.312061058052804 Energy: -3.4790994055169358 Energy: -1.504394522077023 Energy: -2.312060475450388 Energy: -3.480578443630704 Energy: -1.4877546590566924 Energy: -2.3120607130055193 Energy: -3.486494107119145 Energy: -1.5043945112745967 Energy: -2.3120604085954444 Energy: -2.058077654699914 Energy: -3.917801228560775 Energy: -1.8807726400707405 Energy: -2.0580753885943825 Energy: -3.9348936358847957 Energy: -1.880774565059583 Energy: -2.0580766415219105 Energy: -3.9176725573889093 Energy: -1.8807677630214048 Energy: -2.0580775153222866 Energy: -2.226714594888428 Energy: -2.5085513505416115 Energy: -3.4626709294133824 Energy: -2.2267148916626045 Energy: -2.5075160955309825 Energy: -3.306270762158531 Energy: -2.227015510732935 Energy: -2.5076463511490426 Energy: -3.289457561869153 Energy: -2.2270206014986815 Energy: -4.164661868000511 Energy: -2.122924552686658 Energy: -1.8742414372340006 Energy: -4.164661869862813 Energy: -2.1229225784538928 Energy: -1.8742412425979713 Energy: -4.164661870994928 Energy: -2.1229193515967117 Energy: -1.8742418901746745 Energy: -4.164661872687254 Energy: -3.552301120765139 Energy: -2.213556981914493 Energy: -1.803352606035166 Energy: -3.5471799110376487 Energy: -2.1429130600407924 Energy: -1.8033526095977137 Energy: -3.5414155450713727 Energy: -2.1423433266691387 Energy: -1.803352594363569 Energy: -3.571805988092869 Energy: -2.5484929707152237 Energy: -4.05803882077529 Energy: -2.0360106358681906 Energy: -2.5485081861786543 Energy: -2.3410543170173166 Energy: -1.6617069013843837 Energy: -2.5485124639631174 Energy: -4.058035523686496 Energy: -2.0410183951269087 Energy: -2.5485030346508313 Energy: -2.626874024080157 Energy: -1.7304684047198118 Energy: -2.091159842859607 Energy: -2.6268740358833833 Energy: -2.0065447990661385 Energy: -2.193708662597274 Energy: -2.626874020241464 Energy: -1.7301993594291643 Energy: -2.010855696452173 Energy: -2.626874024042818 Energy: -2.2669263341945816 Energy: -1.7629086549653177 Energy: -2.4854586518131243 Energy: -2.247215420133581 Energy: -1.7629099483797552 Energy: -2.441250659144675 Energy: -2.266559826094003 Energy: -1.7629091367113725 Energy: -2.4496266096659483 Energy: -2.246970366831955 Energy: -3.8674316921461758 Energy: -3.4904249469239095 Energy: -2.5245806047387864 Energy: -3.8107262506945863 Energy: -3.4904342059965847 Energy: -2.308232619814112 Energy: -3.822800911693698 Energy: -3.490420196166938 Energy: -2.5245808715588716 Energy: -3.8692277201679324 Energy: -1.9948356902809083 Energy: -2.1490586946595442 Energy: -2.7593406978215014 Energy: -1.994859665905682 Energy: -2.148839641383806 Energy: -3.595573734877712 Energy: -1.9948274397665031 Energy: -2.1498342129600747 Energy: -4.358458471575332 Energy: -1.9948072008746593 Energy: -2.278931574040157 Energy: -3.2395785469101317 Energy: -2.9819363237509475 Energy: -2.0008532136108435 Energy: -3.846243475924888 Energy: -2.96430551794448 Energy: -2.2789312211630497 Energy: -3.8234303253253543 Energy: -2.965710329459672 Energy: -2.0901036494620517 Energy: -2.352616610144009 Energy: -1.492590975874178 Energy: -2.0154149873127376 Energy: -2.352664287025829 Energy: -1.4925909764668253 Energy: -2.015415011899245 Energy: -2.3371081056092766 Energy: -1.4925909755669164 Energy: -2.0154150316656216 Energy: -2.3528996099234285 Energy: -3.545316301807108 Energy: -1.992255095577516 Energy: -2.0246376841594187 Energy: -3.545316277982278 Energy: -1.992254964155055 Energy: -2.024637684626597 Energy: -3.5453299803801523 Energy: -1.9922554299142756 Energy: -2.0246376840802776 Energy: -3.5453322079422906 Energy: -1.7504843117257056 Energy: -4.079667714335093 Energy: -2.999602565124169 Energy: -1.7511436287010267 Energy: -4.241952222171053 Energy: -2.9881093153529172 Energy: -1.7509396737068317 Energy: -3.711693078146634 Energy: -3.2573439410694447 Energy: -1.7511010511816099 Energy: -1.4570366375348032 Energy: -2.4225053384108945 Energy: -3.874638965630487 Energy: -1.4570365045492564 Energy: -2.3211358448954518 Energy: -5.081027280581335 Energy: -1.4570369595386117 Energy: -2.422505338020783 Energy: -3.7883400612057874 Energy: -1.4570366285535667 Energy: -1.8138674243672186 Energy: -1.5749448434210662 Energy: -3.241810506753912 Energy: -1.8138912508358713 Energy: -1.5749452094760927 Energy: -3.241817091553865 Energy: -1.8138818802139107 Energy: -1.5749453896672523 Energy: -3.2418574744969906 Energy: -1.8139088482672814 Energy: -2.743182450000897 Energy: -3.428596029598816 Energy: -2.916506057302779 Energy: -2.742796845791898 Energy: -3.426728392084613 Energy: -3.129737847294446 Energy: -2.7431947097002913 Energy: -3.4271474927595627 Energy: -3.594616279451638 Energy: -2.7342094176674108 Energy: -2.328239579661675 Energy: -3.980267407722444 Energy: -3.0143159830553383 Energy: -2.3200127960277026 Energy: -4.329432234000866 Energy: -2.739052290546478 Energy: -2.2405895707757604 Energy: -4.242612416350071 Energy: -3.0142713391726295 Energy: -2.298366797239993 Energy: -1.754888889840148 Energy: -3.248731560585471 Energy: -2.3775329173156132 Energy: -1.8153702154582145 Energy: -3.370351728485942 Energy: -2.240342685484926 Energy: -1.858937491480134 Energy: -3.3852891059870243 Energy: -2.1383456020989287 Energy: -1.6898055727040056 Energy: -2.122546107604777 Energy: -2.9433214101139438 Energy: -3.3828104106787484 Energy: -2.1225460912941485 Energy: -2.94330141627905 Energy: -3.382809129108271 Energy: -2.1225460968300087 Energy: -2.943297947321368 Energy: -3.382809063429319 Energy: -2.1225460974005297 Energy: -3.0799931254010553 Energy: -3.389765768326198 Energy: -2.4051115395315974 Energy: -3.1853810315833093 Energy: -3.3898166661834175 Energy: -2.4054383025771506 Energy: -3.079993129593276 Energy: -3.389805831579152 Energy: -2.404705802346055 Energy: -3.1558372984523513 Energy: -1.951341747972032 Energy: -3.2877484437941837 Energy: -2.1134951611772936 Energy: -1.9511950272391065 Energy: -3.2404627604524 Energy: -2.1134954076721746 Energy: -1.9513168328662331 Energy: -3.266721890886726 Energy: -2.113495843849877 Energy: -1.9512853040956968 minimum gb energy = -5.081027280581335 eV minimum distance = 2.34510012014682 Angstroms sigma value = 75 ======================================== theta = 34.04773236999154 ======================================== Energy: -1.7675966277622044 Energy: -1.5964836278199932 Energy: -1.7155533694278104 Energy: -1.8417039356025693 Energy: -1.5964836278705723 Energy: -1.7155533683047903 Energy: -1.7675966195383594 Energy: -1.596483627806497 Energy: -1.7155534221433768 Energy: -1.841883270605001 Energy: -1.3254048754836945 Energy: -1.477846131447847 Energy: -0.8134656803667885 Energy: -1.304211232046607 Energy: -1.4776864768472826 Energy: -0.8155290299743531 Energy: -1.3073108632893677 Energy: -1.4776663541167046 Energy: -0.847301451714543 Energy: -1.2894196085145735 Energy: -2.6394617882210345 Energy: -1.1496632592423501 Energy: -1.722869465150668 Energy: -2.725716416197173 Energy: -2.4802079136597595 Energy: -1.7165017427575533 Energy: -2.678677533559358 Energy: -2.4584495388557297 Energy: -1.7236714561918647 Energy: -2.709435897429369 Energy: -1.7724636666764488 Energy: -1.3727750708584623 Energy: -1.921163624663846 Energy: -1.2839590427113479 Energy: -1.5343345059668192 Energy: -1.921166348126585 Energy: -1.5185415582824935 Energy: -1.3727751046205616 Energy: -1.9211610842688331 Energy: -1.328379262123993 Energy: -2.5673618565794882 Energy: -1.4303093393363777 Energy: -1.0846808988397862 Energy: -2.988084118226404 Energy: -1.1629885968605231 Energy: -1.0974341951562616 Energy: -2.567344332638726 Energy: -1.148332674538733 Energy: -1.1183053555202274 Energy: -2.747431475122821 Energy: -2.0105188153804976 Energy: -1.5789974983309623 Energy: -1.1239869775349427 Energy: -2.010518815802064 Energy: -1.6607094517054906 Energy: -1.1245760547568084 Energy: -2.0105188150499993 Energy: -1.6669479299755694 Energy: -1.1164400511438926 Energy: -2.0105188159133753 Energy: -2.0169452700952695 Energy: -2.140072855604744 Energy: -1.7354532049337121 Energy: -2.0169447624664993 Energy: -1.7644352842794813 Energy: -1.735453204937086 Energy: -2.0169404628218017 Energy: -2.140072749849861 Energy: -1.735453204873011 Energy: -2.016937772861456 Energy: -1.678336620450792 Energy: -1.8593014154217478 Energy: -3.071702584676085 Energy: -1.7121492677904127 Energy: -1.8589531002209496 Energy: -3.0712594610001336 Energy: -1.7045655766857855 Energy: -1.8279036325536941 Energy: -3.0679925796533887 Energy: -1.6963975093872066 Energy: -1.6761791750381034 Energy: -1.3077887308578038 Energy: -2.4047774234176664 Energy: -1.6761792192313483 Energy: -1.186023213004998 Energy: -2.580804244169666 Energy: -1.6761792812196132 Energy: -1.335429269895166 Energy: -2.5436425330057655 Energy: -1.6761792770697486 Energy: -1.5115926420515835 Energy: -1.76557532931679 Energy: -1.7559917877937916 Energy: -1.5115939247298475 Energy: -1.8366107773450602 Energy: -1.3995362930077422 Energy: -1.5115934223689318 Energy: -1.7655753293201641 Energy: -1.755991786868028 Energy: -1.5115918737302103 Energy: -1.1917683962885761 Energy: -1.7537779774223534 Energy: -1.032912433065957 Energy: -1.1917664717998633 Energy: -0.9418610361760117 Energy: -1.0329916583091294 Energy: -1.191767762567074 Energy: -1.740979306262003 Energy: -1.032827192924329 Energy: -1.1917671017660747 Energy: -1.5202959101292317 Energy: -1.9695748275425107 Energy: -1.3613538654036916 Energy: -1.5483262247516476 Energy: -1.971340716630882 Energy: -1.3694423113099972 Energy: -1.5287491892478957 Energy: -1.969659909156393 Energy: -1.3654652912100131 Energy: -1.5485194889650984 Energy: -1.7818548516786872 Energy: -1.4744539218725858 Energy: -2.1016278107056645 Energy: -1.781854851172802 Energy: -1.4744539218894557 Energy: -1.516341306711183 Energy: -1.7818548515606585 Energy: -1.4744539218962036 Energy: -1.8335071710071735 Energy: -1.7818548509974461 Energy: -3.8305706956563608 Energy: -1.0947760050916369 Energy: -1.352629669680748 Energy: -3.2686663831031586 Energy: -1.0943349451650493 Energy: -1.3941007341827176 Energy: -3.8490180670508503 Energy: -1.06254098699099 Energy: -1.3039358552152411 Energy: -3.899141155970521 Energy: -1.125418104778973 Energy: -1.6957025932962437 Energy: -1.1128348521244378 Energy: -1.090409330191909 Energy: -1.6957030484067344 Energy: -1.3089132415427682 Energy: -1.0901985241213048 Energy: -1.6957025293232704 Energy: -1.1128346322711413 Energy: -1.1528631947689065 Energy: -1.6117237842447907 Energy: -1.9295906819644857 Energy: -2.1532094761543723 Energy: -1.6114793969020589 Energy: -1.9295906828935931 Energy: -1.8526739035578874 Energy: -1.6107579439257234 Energy: -1.92959068622057 Energy: -2.1532094634771557 Energy: -1.610498666737105 Energy: -1.0081570882992907 Energy: -1.1945414957545901 Energy: -1.3595101266687342 Energy: -1.00815545606301 Energy: -1.1945410558489928 Energy: -3.141763931070389 Energy: -1.0081571172100408 Energy: -1.1945412367280062 Energy: -1.359510126670421 Energy: -1.0081575391486362 Energy: -1.2974258353510741 Energy: -1.6527152090939183 Energy: -1.5683832358383103 Energy: -1.4641789861172707 Energy: -1.170108313448009 Energy: -1.5683832358433714 Energy: -1.084685589901798 Energy: -1.1687556354268658 Energy: -1.5683832358450585 Energy: -1.4644833234954548 Energy: -1.4126356090133367 Energy: -1.4820124241674568 Energy: -1.2891086838100816 Energy: -1.128867456419237 Energy: -1.490121714259771 Energy: -1.461369414002978 Energy: -1.3528150321047214 Energy: -1.6686315696969791 Energy: -1.2949487628765135 Energy: -1.1288674570600203 Energy: -1.2967208037479292 Energy: -2.660898372397489 Energy: -1.7305553471524935 Energy: -1.2821718649146676 Energy: -2.6570380414443924 Energy: -1.7305989317736235 Energy: -1.2980073950002649 Energy: -2.656702623552127 Energy: -1.730584877562526 Energy: -1.3022308416793253 Energy: -1.2962163927850945 Energy: -1.918684218671784 Energy: -1.7087819283029355 Energy: -1.3459422533520693 Energy: -1.280352531880901 Energy: -1.708783480734062 Energy: -1.2962163602674484 Energy: -1.9186126824143328 Energy: -1.7087838369223842 Energy: -1.3371189544711377 Energy: -1.368690979395694 Energy: -2.0939656858909976 Energy: -1.6821579360390093 Energy: -1.6052929366115938 Energy: -1.8855353060457538 Energy: -1.682154592248652 Energy: -1.3686909783181924 Energy: -1.99812478476972 Energy: -1.6821584352888224 Energy: -1.605292928649111 Energy: -2.875633090565272 Energy: -1.508281707685584 Energy: -1.3412588782449817 Energy: -2.3617133496155795 Energy: -1.5076376536894522 Energy: -1.332911169245427 Energy: -3.137782806787387 Energy: -1.5076259987831202 Energy: -1.3361942844890782 Energy: -2.361365676149346 Energy: -1.3325913460359409 Energy: -1.8970233502205864 Energy: -1.8077494718904878 Energy: -1.332643372123549 Energy: -1.1703908563689218 Energy: -1.8077521858428147 Energy: -1.3325837098821278 Energy: -1.8834058120772836 Energy: -1.80775362643672 Energy: -1.3325979640167114 Energy: -2.3145720084029278 Energy: -1.5182582750520939 Energy: -1.2551242628028756 Energy: -2.024681118637655 Energy: -1.7231131411305802 Energy: -1.5636834324673763 Energy: -2.3145720093286912 Energy: -1.5183517995168367 Energy: -1.2555745462804675 Energy: -2.0246811204082373 Energy: -1.5593045609845777 Energy: -1.679218646685019 Energy: -1.733170008568322 Energy: -1.5593048633528401 Energy: -1.8045110291624173 Energy: -1.733170988451697 Energy: -1.5593041568561543 Energy: -1.0316017122590817 Energy: -1.733169506145018 Energy: -1.5593046460508384 Energy: -1.8632546348163423 Energy: -1.446735505561939 Energy: -1.985931922682032 Energy: -1.8632345934490004 Energy: -1.3815134972913918 Energy: -1.6028402477031376 Energy: -1.8632609976337264 Energy: -1.4467355071790657 Energy: -1.9769522172877958 Energy: -1.8632248513945837 Energy: -2.4065983104776327 Energy: -2.5955644488126577 Energy: -1.148170674514686 Energy: -2.406597353309702 Energy: -3.258300091996026 Energy: -1.1484992523015087 Energy: -2.4065978384927944 Energy: -2.6521231637698666 Energy: -1.143735517090034 Energy: -2.406597520386762 Energy: -1.0980563873502662 Energy: -3.498996104673611 Energy: -1.9150813136737124 Energy: -1.0980562652809354 Energy: -3.0441056041499506 Energy: -1.9137135611892486 Energy: -1.0980567233457603 Energy: -3.4990760493014994 Energy: -1.915160217485562 Energy: -1.0980567028190285 Energy: -2.0190047555845294 Energy: -2.110315622620806 Energy: -2.0242899787262743 Energy: -2.0190049115373623 Energy: -2.110315623111477 Energy: -2.2836275355829256 Energy: -2.019004677003584 Energy: -2.1103156228906026 Energy: -2.024289955864091 Energy: -2.0190051385184757 Energy: -1.3574071064510402 Energy: -1.597317108447308 Energy: -1.656743772213363 Energy: -1.3537760830893184 Energy: -1.5960509582339921 Energy: -1.570518785850749 Energy: -1.3584403060423962 Energy: -1.5997029553430788 Energy: -1.7106552349136017 Energy: -1.3532273876518255 Energy: -1.5151819226568504 Energy: -1.9395481610885834 Energy: -1.70348441890175 Energy: -1.6372111890392809 Energy: -1.95934405161761 Energy: -1.753456615722397 Energy: -1.605198365939961 Energy: -1.9301644113228764 Energy: -1.7101751469706226 Energy: -1.5296343955102207 Energy: -1.460618165719821 Energy: -2.0648571854069355 Energy: -1.3198133781301442 Energy: -1.0038853745584828 Energy: -2.064836481788419 Energy: -2.1436516285478975 Energy: -1.455508043674642 Energy: -2.0648402663814585 Energy: -1.3198133803745584 Energy: -1.0018084269227825 Energy: -1.1676576889881012 Energy: -1.8228312705633491 Energy: -1.3393617935767375 Energy: -1.1611151224951455 Energy: -1.822820353806317 Energy: -1.9126606591227449 Energy: -1.192584780386626 Energy: -1.8228174348076696 Energy: -1.3396431145076186 Energy: -1.168845292016356 Energy: -1.479807389390544 Energy: -1.2060785087187396 Energy: -2.9750749187141374 Energy: -2.103791585019753 Energy: -1.2064087933280663 Energy: -2.442866009555895 Energy: -2.209607116510894 Energy: -1.2066078058353578 Energy: -3.121906676893686 Energy: -2.2104189789149364 Energy: -1.7675966451778027 Energy: -1.5964836273748397 Energy: -1.7155534714358376 Energy: -2.03887974647066 Energy: -1.5964836272685898 Energy: -1.7155534015728138 Energy: -1.7675966399403145 Energy: -1.5964836273107341 Energy: -1.7155533947300077 Energy: -2.0391715416561933 Energy: -1.3081346220404324 Energy: -1.4793851432007388 Energy: -0.8135501767759162 Energy: -1.2905514812237995 Energy: -1.4792937529335577 Energy: -0.8423562780248951 Energy: -1.2893006277687717 Energy: -1.4797913410436148 Energy: -0.8464090295891088 Energy: -1.2892409243507972 Energy: -2.6309861268959507 Energy: -2.632388159010438 Energy: -1.6008912932818098 Energy: -2.7027122410028 Energy: -2.5517062492801 Energy: -1.8357193851222517 Energy: -2.6257501359852284 Energy: -1.2096363332600661 Energy: -1.7830054214963662 Energy: -2.708837877322712 Energy: -1.5896196882460323 Energy: -1.3727751643778776 Energy: -1.9211628721848066 Energy: -1.3321741590118377 Energy: -1.5343351716967084 Energy: -1.9211628636591114 Energy: -1.5808809139110138 Energy: -1.3727751736775682 Energy: -1.9211599217847855 Energy: -1.285055869117376 Energy: -2.567227768810575 Energy: -1.163156377750532 Energy: -1.0834067763658521 Energy: -2.4382074481947447 Energy: -1.149751122273192 Energy: -1.0967218274753017 Energy: -2.566579510651969 Energy: -1.1683502297399933 Energy: -1.0836529551774394 Energy: -2.999030158814008 Energy: -2.010518815685722 Energy: -1.7073385330440236 Energy: -1.1746098478973221 Energy: -2.0105188152641564 Energy: -1.5726810261446391 Energy: -1.1700122972853877 Energy: -2.0105188155609457 Energy: -1.671122247401628 Energy: -1.1204598729862412 Energy: -2.0105188157835374 Energy: -2.01693124120827 Energy: -2.140072921710821 Energy: -1.735453205124251 Energy: -2.016943831415219 Energy: -1.7638595098755796 Energy: -1.7354532050197182 Energy: -2.016942875815523 Energy: -2.1400728882033353 Energy: -1.7354532051326859 Energy: -2.0169441834907906 Energy: -1.7284898134141533 Energy: -1.858990048474429 Energy: -3.069443586262839 Energy: -1.7114952113507675 Energy: -1.8580703898868227 Energy: -3.071545667038425 Energy: -1.4099473636074626 Energy: -1.8343732991591422 Energy: -3.070967239997655 Energy: -1.6968653883447253 Energy: -1.6761793133578378 Energy: -1.3482516538752094 Energy: -2.4335693468112347 Energy: -1.6761793197639259 Energy: -1.1759641528076026 Energy: -2.4380722487674507 Energy: -1.6761793054847351 Energy: -1.3601718595598495 Energy: -3.166077852368822 Energy: -1.676179339633004 Energy: -1.5115935646884495 Energy: -1.765575329284737 Energy: -1.7559917971406873 Energy: -1.5115939020126854 Energy: -1.83661052786772 Energy: -1.3995362846355022 Energy: -1.5115947707182416 Energy: -1.7655753292864238 Energy: -1.7559918062008857 Energy: -1.511593616011168 Energy: -1.1917604386342733 Energy: -1.7641040187612376 Energy: -1.0332053201878686 Energy: -1.1917637846791669 Energy: -0.9418610612657083 Energy: -1.033086498438584 Energy: -1.1917663106600904 Energy: -1.6791339947952644 Energy: -1.0330825679595879 Energy: -1.1917666658838786 Energy: -1.5156522755816102 Energy: -1.9691705246941724 Energy: -1.3770279096597513 Energy: -1.5309803944514078 Energy: -1.9700878589595274 Energy: -1.3567229979860809 Energy: -1.5410228419509455 Energy: -1.970778504688724 Energy: -1.403605237274672 Energy: -1.5245584797158747 Energy: -1.781854854928093 Energy: -1.4744539220513462 Energy: -2.104333122672765 Energy: -1.781854854437391 Energy: -1.4744539220395374 Energy: -1.5163415366718744 Energy: -1.7818548555418847 Energy: -1.4744539220260413 Energy: -2.1028090020034345 Energy: -1.7818548544003074 Energy: -3.893288495276789 Energy: -1.0867345336870786 Energy: -1.3440308260223008 Energy: -3.9391388042803657 Energy: -1.092911126317201 Energy: -1.3764889586803735 Energy: -3.8911844221982808 Energy: -1.0687094796034295 Energy: -1.4058379101068348 Energy: -3.825034996006355 Energy: -1.1659623603886735 Energy: -1.6957025701187147 Energy: -1.112834761174844 Energy: -1.090645530575613 Energy: -1.6957024881888922 Energy: -1.3089047337391864 Energy: -1.0905539949941228 Energy: -1.6957026451703654 Energy: -1.1128347723175966 Energy: -1.1639993048963786 Energy: -1.6105685862515537 Energy: -1.9295906706446901 Energy: -2.153209410808795 Energy: -1.6091625093293969 Energy: -1.9295906711185224 Energy: -1.8526739035427042 Energy: -1.61142228195744 Energy: -1.9295906723528535 Energy: -2.1532094228385104 Energy: -1.6120994493603598 Energy: -1.008155589130073 Energy: -1.1945396964345325 Energy: -1.3595101266721084 Energy: -1.0081568571261683 Energy: -1.194540070598261 Energy: -3.305508797431236 Energy: -1.0081570778445275 Energy: -1.1945391295239352 Energy: -1.359510126670421 Energy: -1.008157668649291 Energy: -1.2501359720465082 Energy: -1.166107949059968 Energy: -1.5683832343156556 Energy: -1.46407719792019 Energy: -1.1650687523382146 Energy: -1.5683832344606454 Energy: -1.2482535436092652 Energy: -1.6002493260293011 Energy: -1.5683832343679218 Energy: -1.4640569785033923 Energy: -1.2679202335069848 Energy: -1.5176867224848976 Energy: -1.2957215283918386 Energy: -1.1288674574495638 Energy: -1.6606029404689908 Energy: -1.5275750791729685 Energy: -1.2678774229522887 Energy: -1.534013386461642 Energy: -1.2913260477657815 Energy: -1.1288674572792383 Energy: -1.26256071268861 Energy: -2.657499982892245 Energy: -1.730537752768656 Energy: -1.2624859649372435 Energy: -2.657027701786268 Energy: -1.7306157889592297 Energy: -1.2984671668241237 Energy: -2.6566773941307487 Energy: -1.7306442486914053 Energy: -1.2624261559010022 Energy: -1.296216414379206 Energy: -1.9185920833012167 Energy: -1.7087836723156746 Energy: -1.2687968664799765 Energy: -1.28035252343109 Energy: -1.7087817738829099 Energy: -1.2962164485325052 Energy: -1.9181415474121633 Energy: -1.7087800919562204 Energy: -1.357899703979153 Energy: -1.3686909806317127 Energy: -2.130176632603777 Energy: -1.68216130411645 Energy: -1.6052932987304547 Energy: -1.9794882349359566 Energy: -1.6821609429638105 Energy: -1.3686909797666806 Energy: -1.8848933789187365 Energy: -1.6821627749752137 Energy: -1.6052931577447704 Energy: -2.8464318893860074 Energy: -1.5117123716847112 Energy: -1.3403991592920175 Energy: -2.386864892712325 Energy: -1.5067781784687677 Energy: -1.3352670811693672 Energy: -2.7141161979639987 Energy: -1.5063555648685678 Energy: -1.3326866064671419 Energy: -2.387419201555403 minimum gb energy = -3.9391388042803657 eV minimum distance = 2.22898331225188 Angstroms sigma value = 105 ======================================== theta = 38.572650822227786 ======================================== Energy: -1.6341256536518882 Energy: -1.615449962878521 Energy: -1.6198559592824102 Energy: -2.0119505263135657 Energy: -1.6154499627776866 Energy: -1.6198559592786035 Energy: -1.6341256536100526 Energy: -1.61544996265782 Energy: -1.6198559592747972 Energy: -2.011917599777474 Energy: -2.151281484889735 Energy: -1.39006913392721 Energy: -0.8923961603207368 Energy: -2.151282837228134 Energy: -1.3900691339405322 Energy: -0.896339344704736 Energy: -2.1512839669387005 Energy: -1.3900691339253066 Energy: -0.8956737358719791 Energy: -2.1512809045826105 Energy: -0.8376944228467393 Energy: -1.0769148946054703 Energy: -1.2523499114289447 Energy: -0.8376944228429328 Energy: -1.0769148946054703 Energy: -1.252349911193053 Energy: -0.8376944228448361 Energy: -1.0769148946054703 Energy: -1.2523499109324194 Energy: -0.8376944228467393 Energy: -1.9512993655390436 Energy: -1.9403092819163952 Energy: -2.0985539849197097 Energy: -1.9512993655143365 Energy: -1.9403092819125887 Energy: -2.0985539847104624 Energy: -1.9512993652841542 Energy: -1.9403092819125887 Energy: -2.098553985069992 Energy: -1.9512993655694943 Energy: -1.2255617052596652 Energy: -1.4318366301002339 Energy: -0.9743713450566978 Energy: -1.2255617030206118 Energy: -1.4318366283957007 Energy: -0.974371345018634 Energy: -1.2255617026382088 Energy: -1.4318366008820873 Energy: -0.974371345275461 Energy: -1.2255617034029804 Energy: -1.2559693006197974 Energy: -0.9908632848741744 Energy: -1.2925597035503957 Energy: -0.9193513511412646 Energy: -0.9908632848760776 Energy: -1.2819992266987268 Energy: -1.2559456552895514 Energy: -0.9908632848779809 Energy: -1.28033652606868 Energy: -0.9193513511393613 Energy: -1.685951536719833 Energy: -2.3726273948694834 Energy: -1.0989618892288748 Energy: -1.6859515366931883 Energy: -2.37262740518589 Energy: -1.098961889230778 Energy: -1.685951536900567 Energy: -2.3726274027128484 Energy: -1.0989618892288748 Energy: -1.3140324320014825 Energy: -0.882305703962633 Energy: -1.9098493956822489 Energy: -1.5335619096321036 Energy: -0.7289934384517176 Energy: -1.9098493953474602 Energy: -1.5335619096359097 Energy: -0.8823057039474074 Energy: -1.9098493955395788 Energy: -1.5335619096359097 Energy: -0.7289934384555238 Energy: -0.7086613506514461 Energy: -0.6759327242286703 Energy: -1.2434194357397288 Energy: -0.694095550727138 Energy: -0.6746018758257926 Energy: -1.243419435701665 Energy: -0.708670713614432 Energy: -0.6754698740648375 Energy: -1.2434194357226 Energy: -0.6940697351273529 Energy: -2.716639158290415 Energy: -1.8937545924094787 Energy: -2.036460081894339 Energy: -2.2530043148720265 Energy: -1.8937545900125294 Energy: -2.0364600814016196 Energy: -2.716640245593854 Energy: -1.8937545932712436 Energy: -2.036460081968529 Energy: -2.2529679782555956 Energy: -2.2689710915749064 Energy: -1.0384770831871108 Energy: -1.0627326995478013 Energy: -2.2689710934620426 Energy: -1.0868597305134258 Energy: -1.0627326995478013 Energy: -2.268971088287679 Energy: -1.038477083189014 Energy: -0.9460534753867071 Energy: -2.268971090867231 Energy: -1.0374245394393595 Energy: -1.8235298642924844 Energy: -1.2256174981244443 Energy: -1.099391029393387 Energy: -1.5813316248367244 Energy: -1.2256175464649968 Energy: -1.0367143948486934 Energy: -1.8235297916818074 Energy: -1.2256174721992694 Energy: -1.0986599364429037 Energy: -1.8063046656453379 Energy: -2.2333929717227052 Energy: -2.1586609300241855 Energy: -1.8063046656966895 Energy: -2.233392664320585 Energy: -2.158660929951864 Energy: -1.8063046655140522 Energy: -2.233346189131547 Energy: -2.158660930026054 Energy: -1.806304665588242 Energy: -0.8699613414562795 Energy: -1.3910508856089498 Energy: -0.9569724170477604 Energy: -0.8699613417150097 Energy: -1.391045682138697 Energy: -0.9569724153584873 Energy: -0.8699613413326411 Energy: -1.3910317610157177 Energy: -0.956972430921579 Energy: -0.8699613423237543 Energy: -1.2057441549973023 Energy: -1.0970867002055609 Energy: -0.9789338926707678 Energy: -1.2057441549915928 Energy: -1.0970867012328347 Energy: -0.7274597777092495 Energy: -1.2057441550068182 Energy: -1.0970865095199995 Energy: -0.9789947266785575 Energy: -1.2057441549801735 Energy: -1.5464157200045243 Energy: -1.9897771205675656 Energy: -1.5305736150369773 Energy: -1.5464157200045243 Energy: -2.4183352360885424 Energy: -1.5305777659843791 Energy: -1.5464157199931052 Energy: -1.9897771205409207 Energy: -1.5305775397896189 Energy: -1.5464157199988149 Energy: -1.3179952815808975 Energy: -1.0135306529042414 Energy: -0.8398111684143904 Energy: -1.317995281577091 Energy: -1.013530456677174 Energy: -0.8398111684105842 Energy: -1.3179952815828007 Energy: -1.013530265673918 Energy: -0.8398111684143904 Energy: -1.3179952815808975 Energy: -0.854300856281904 Energy: -1.0567118862321405 Energy: -1.007731118739701 Energy: -0.8543008562780977 Energy: -0.9982107710718178 Energy: -1.0077311187301852 Energy: -0.8543008562761945 Energy: -1.2128127694177306 Energy: -1.0077311187339912 Energy: -0.854300856281904 Energy: -2.2287272460973306 Energy: -1.9433141524982642 Energy: -2.096152939142545 Energy: -2.2287272460916214 Energy: -2.0451758479237556 Energy: -1.9158962017193464 Energy: -2.2287272460935244 Energy: -1.9433141524982642 Energy: -2.0961529391387383 Energy: -2.2287272461011374 Energy: -1.298142301091245 Energy: -1.104103319706051 Energy: -1.3240306962703912 Energy: -1.3293128711908162 Energy: -1.0949573751936217 Energy: -1.3240306962703912 Energy: -1.3281683578384784 Energy: -1.1016052431801624 Energy: -1.3240306962722943 Energy: -1.2995389608801777 Energy: -2.0658190428483176 Energy: -1.0186884366720552 Energy: -0.8316177203651408 Energy: -2.0658190425173353 Energy: -1.0186884366777649 Energy: -0.8316177203670441 Energy: -2.065819042675231 Energy: -1.0186884366872806 Energy: -0.8316177203651408 Energy: -2.0658190420797737 Energy: -1.3689817267448652 Energy: -1.7013524610275121 Energy: -1.64151810135321 Energy: -1.3689817268818607 Energy: -1.701352460658466 Energy: -1.4434522826169804 Energy: -1.368981727231875 Energy: -1.7013524608772292 Energy: -1.641518147277782 Energy: -1.3689817268190898 Energy: -2.6507921220921906 Energy: -0.8532455508617427 Energy: -2.1454008538400386 Energy: -2.6507921220065818 Energy: -0.8532455492028861 Energy: -2.1454008473435446 Energy: -2.650792121898169 Energy: -0.8532455480862317 Energy: -2.1454007113466496 Energy: -2.6507921219381014 Energy: -1.3422381113544581 Energy: -0.5201795486561536 Energy: -1.1547713412074043 Energy: -1.3422381113715869 Energy: -0.5201795486656351 Energy: -1.154207854139904 Energy: -1.3422381113677808 Energy: -0.5201795486789573 Energy: -1.1547170030520157 Energy: -1.3422381113772965 Energy: -1.9505105898754007 Energy: -2.387351367523279 Energy: -1.8126893698109574 Energy: -1.9505105898734978 Energy: -2.3873513557820045 Energy: -1.8126893698109574 Energy: -1.9505105898734978 Energy: -2.3873512958846828 Energy: -1.8126893698090545 Energy: -1.950510589869691 Energy: -1.358694828991953 Energy: -1.920022591578134 Energy: -1.3794077404768343 Energy: -1.358694828991953 Energy: -1.9200225883974158 Energy: -1.3794077405281862 Energy: -1.3586948289805338 Energy: -1.9200225918197353 Energy: -1.3794077404730283 Energy: -1.3586948289881466 Energy: -1.4921238142322675 Energy: -0.8426417568778103 Energy: -0.927506528562276 Energy: -1.4855123732502724 Energy: -0.8431802857028406 Energy: -2.3931222036232596 Energy: -1.490392636860902 Energy: -0.8420839219604856 Energy: -0.927506528562276 Energy: -1.4776499026267742 Energy: -2.0442470440447216 Energy: -1.1117783795491216 Energy: -1.0994950279000189 Energy: -2.044247043835439 Energy: -1.1117783795205736 Energy: -1.099495027753542 Energy: -2.0442470438164073 Energy: -1.1117783795567344 Energy: -1.0994950278676991 Energy: -2.044247043928661 Energy: -1.5147152336134837 Energy: -1.736144128704107 Energy: -0.6891103097995815 Energy: -1.5147152336115803 Energy: -1.7361441271613107 Energy: -0.7180281973061267 Energy: -1.514715233607774 Energy: -1.7361441281714556 Energy: -0.6891102809809323 Energy: -1.5147152336115803 Energy: -1.596195783105202 Energy: -1.194021615612957 Energy: -2.2266553203842254 Energy: -1.5900666341479504 Energy: -1.194021615584409 Energy: -2.0661032196460507 Energy: -1.6034112733989456 Energy: -1.1940216156338574 Energy: -2.2266554087025674 Energy: -1.5895191509193627 Energy: -1.3810379228167449 Energy: -1.4767147417879924 Energy: -1.6436215809375736 Energy: -1.4778308052824665 Energy: -1.821821022477228 Energy: -1.5758212109989471 Energy: -1.4778308050998292 Energy: -1.9696984226519305 Energy: -1.6436215808690935 Energy: -1.4778308050161233 Energy: -1.0807984765917302 Energy: -1.2951275324080285 Energy: -2.121523739063557 Energy: -0.9733607119190786 Energy: -1.2951275324175444 Energy: -2.1215237546799375 Energy: -1.0863431784774173 Energy: -1.2951275323947407 Energy: -2.1215237282867503 Energy: -0.9733607119209817 Energy: -1.8175609730466291 Energy: -1.6008745295029305 Energy: -0.8696669901102158 Energy: -1.8856435721412832 Energy: -1.6008745295599918 Energy: -1.144460808150364 Energy: -1.81761333381903 Energy: -1.6008745295447662 Energy: -0.8696669901159254 Energy: -1.8856435721146383 Energy: -1.2938951970209631 Energy: -2.539201501414092 Energy: -2.145418861289618 Energy: -1.2938951970228663 Energy: -2.539201496327241 Energy: -2.1454187427448876 Energy: -1.2938951970228663 Energy: -2.5392014994223504 Energy: -2.1454184501924733 Energy: -1.2938951969848025 Energy: -0.9100279874966499 Energy: -0.9330803719092549 Energy: -1.7164907103015383 Energy: -0.9175092421406131 Energy: -0.9347668393267496 Energy: -1.716490710514592 Energy: -0.9168685764400216 Energy: -0.9296452291117276 Energy: -1.7164907045069768 Energy: -0.9250284444699916 Energy: -1.0105103347138584 Energy: -0.6811921481467027 Energy: -1.987348697671472 Energy: -1.0105103343086514 Energy: -0.680325653916325 Energy: -1.9873486926587765 Energy: -1.0105103325242535 Energy: -0.6811679937617533 Energy: -1.9873486943937257 Energy: -1.0105103263815807 Energy: -1.494708632324844 Energy: -1.1830814315404756 Energy: -1.4215836263603745 Energy: -1.3183123609196612 Energy: -1.1830814315404756 Energy: -1.4215836263299577 Energy: -1.4947082311579314 Energy: -1.1830814315690232 Energy: -1.4215836263755999 Energy: -1.318312424505576 Energy: -1.198756600741674 Energy: -1.862119211840738 Energy: -1.3111411774107178 Energy: -1.2064803194285383 Energy: -1.8621191954273002 Energy: -1.311141177414524 Energy: -1.20062837716375 Energy: -1.8621192550639538 Energy: -1.3111411774107178 Energy: -1.1989774941081695 Energy: -1.8107817413136629 Energy: -1.445288157553588 Energy: -1.430478481140546 Energy: -1.810781741340273 Energy: -1.4452881575554568 Energy: -1.430478453069505 Energy: -1.8107817412052158 Energy: -1.445288157553588 Energy: -1.4304784803453576 Energy: -1.8107817412794052 Energy: -1.766393970856046 Energy: -2.0092088108887007 Energy: -1.7732013570708176 Energy: -1.8895490466430245 Energy: -1.875084837597999 Energy: -1.7732013569928213 Energy: -1.7663939708598524 Energy: -2.0092088108963138 Energy: -1.773201357129782 Energy: -1.8895490462568496 Energy: -1.0541790449368258 Energy: -1.1877636095715325 Energy: -1.065397742874799 Energy: -0.9181869411421352 Energy: -1.187764424120285 Energy: -1.0653978583168073 Energy: -0.9465293515552181 Energy: -1.1877633590115226 Energy: -1.065398979900537 Energy: -1.0869240424838726 Energy: -1.6081214764547984 Energy: -0.8678271184405575 Energy: -1.13873503589391 Energy: -1.6085037042831039 Energy: -0.867827118465299 Energy: -1.1387350557163445 Energy: -1.7970587564356488 Energy: -0.8678271184481703 Energy: -1.1387350788241728 Energy: -1.608123389163696 Energy: -1.5827740569044046 Energy: -1.1231224041446712 Energy: -1.237385538501838 Energy: -1.5827740569063078 Energy: -1.4504465694685738 Energy: -1.2373855384961283 Energy: -1.5827740569063078 Energy: -1.1231218829359086 Energy: -1.2373855384942254 Energy: -1.7947851797781336 Energy: -1.0126066742478559 Energy: -2.4789129310237987 Energy: -1.5660007467264057 Energy: -1.012606674253531 Energy: -2.4789129316648975 Energy: -1.5561988316670934 Energy: -1.012606674253531 Energy: -2.4789129311151172 Energy: -1.5579660236617243 Energy: -1.0126066742516278 Energy: -1.5509295175294533 Energy: -0.9347742784529794 Energy: -1.3552665298100393 Energy: -1.5509288791513105 Energy: -0.9347235645536531 Energy: -1.3552665297263333 Energy: -1.5509297546303331 Energy: -0.9347070357811539 Energy: -1.3552665301619569 Energy: -1.5509293074285329 Energy: -1.3798911290669864 Energy: -1.7499068888098466 Energy: -1.8172801598755755 Energy: -1.3798911290631801 Energy: -1.7499068888098466 Energy: -1.817280159731002 Energy: -1.3798911290631801 Energy: -1.749906888804137 Energy: -1.8172801605338031 Energy: -1.379891129065083 Energy: -1.9587905529157321 Energy: -0.9815394326618165 Energy: -1.4644182628905327 Energy: -1.9587905528358325 Energy: -0.9742306609378466 Energy: -1.4653726316305804 Energy: -1.9587905527863843 Energy: -0.9815394326599134 Energy: -1.4127023051481393 Energy: -1.958790552752127 Energy: -0.9013659352417623 Energy: -1.0834388546534641 Energy: -1.65655237142153 Energy: -0.9001683880381924 Energy: -1.460236907449179 Energy: -1.6556564544203267 Energy: -0.8993796597372768 Energy: -1.083438854630626 Energy: -1.6558709450675961 Energy: -0.9006716897354266 Energy: -1.2715382890854798 Energy: -1.001662725498292 Energy: -0.9934285570696951 Energy: -1.2715382903220007 Energy: -1.0016627255020984 Energy: -0.9934285570792113 Energy: -1.271538294107657 Energy: -1.0016627255078079 Energy: -0.9934285570715985 Energy: -1.2715382946326954 Energy: -0.9948337960497561 Energy: -0.7422311904007365 Energy: -1.1251237483995922 Energy: -0.9948337960516594 Energy: -0.8107020689650759 Energy: -1.1251237483938827 Energy: -0.9948337960478529 Energy: -0.742231105902308 Energy: -1.1251237484033985 Energy: -0.9948337960459498 Energy: -0.9696669094236106 Energy: -2.190473222433456 Energy: -1.5463228885684268 Energy: -0.9696669093570335 Energy: -2.8167034831898734 Energy: -1.5463168369634843 Energy: -0.9696669094331266 Energy: -2.1931223727197606 Energy: -1.5463075736453922 Energy: -0.969666909454027 Energy: -1.2905573296979873 Energy: -1.1486911129983985 Energy: -1.234426105048441 Energy: -1.290555357672 Energy: -1.3095927669965701 Energy: -1.2344261091423105 Energy: -1.2905576098185454 Energy: -1.1486911130041078 Energy: -1.2344261079666572 Energy: -1.290556322568925 minimum gb energy = -2.8167034831898734 eV minimum distance = 2.26475056184868 Angstroms sigma value = 165 ======================================== theta = 44.41530859719298 ======================================== Energy: -1.3365344792142002 Energy: -1.4095006900080518 Energy: -1.2437571546386852 Energy: -1.3101755437879712 Energy: -1.4095008276150232 Energy: -1.2437571537152332 Energy: -1.336534477970091 Energy: -1.4095010006523379 Energy: -1.2437571537805407 Energy: -1.3967243936159002 Energy: -1.3405032690374128 Energy: -2.985921955988144 Energy: -2.574466271929319 Energy: -1.3405034161245148 Energy: -2.98389422447207 Energy: -2.574466380436944 Energy: -1.3405032251522577 Energy: -2.9866456803539276 Energy: -2.5744662380787995 Energy: -1.3405033168162195 Energy: -1.4688192543860845 Energy: -1.2653224727156525 Energy: -1.6978118258274377 Energy: -1.468819254383471 Energy: -1.2653224726170227 Energy: -1.2855627755933157 Energy: -1.4688192543860845 Energy: -1.265322472810985 Energy: -1.697811369585084 Energy: -1.4688192543860845 Energy: -1.3691486819566663 Energy: -3.8569193723302746 Energy: -1.3042303795827845 Energy: -1.3691486817659708 Energy: -3.857062162300964 Energy: -1.3042303798610024 Energy: -1.3691486818195175 Energy: -3.8570606996678656 Energy: -1.3042303899739534 Energy: -1.3691486818253977 Energy: -1.3969294409313637 Energy: -1.3194712860075422 Energy: -1.6446643050908794 Energy: -1.3969294396696132 Energy: -1.319471287296734 Energy: -1.6446654028503809 Energy: -1.396929437641814 Energy: -1.3194712873894834 Energy: -1.644665267521361 Energy: -1.3969294389381635 Energy: -0.9931306361857491 Energy: -1.2964515391268918 Energy: -1.1968414177405915 Energy: -0.9931306361844424 Energy: -1.2964512859466424 Energy: -1.196856403393293 Energy: -0.9931306361857491 Energy: -1.296451257954256 Energy: -1.1968421499818849 Energy: -0.9931306361857491 Energy: -1.3352516447332032 Energy: -1.714445730535032 Energy: -3.716008733313048 Energy: -1.3368219654233884 Energy: -1.714430435567686 Energy: -3.784272856519468 Energy: -1.346902056948478 Energy: -1.714564056980242 Energy: -3.7844192819900897 Energy: -1.3466578662878663 Energy: -1.3090892517808046 Energy: -2.7635783909810976 Energy: -1.3668829719271007 Energy: -1.3067498310622025 Energy: -2.763578395405733 Energy: -1.3668829711146624 Energy: -1.3100377295156769 Energy: -2.763578397152701 Energy: -1.3668829687622557 Energy: -1.312894426242353 Energy: -1.3980134058077494 Energy: -1.8954490973209686 Energy: -1.6139398738720638 Energy: -1.3980339533221708 Energy: -1.8954490318671426 Energy: -1.7244272573509467 Energy: -1.3980222095118575 Energy: -1.895448999028874 Energy: -1.6139398694435085 Energy: -1.3980254599619166 Energy: -1.5690105822243576 Energy: -3.6982932548108605 Energy: -0.8374161537791702 Energy: -1.565545737111024 Energy: -3.707004750233319 Energy: -0.8374314835564236 Energy: -1.5690127492186834 Energy: -3.702144278895567 Energy: -0.8374291467640527 Energy: -1.5655457372814652 Energy: -1.3528614409587953 Energy: -1.5606672985411925 Energy: -1.1853933178150344 Energy: -1.6790722087825611 Energy: -1.5606553415551412 Energy: -1.9163885083600976 Energy: -1.3528614419038087 Energy: -1.5606442753526109 Energy: -1.225643192478052 Energy: -1.6790724628902132 Energy: -1.2918593516533434 Energy: -3.496143804564349 Energy: -1.283447872589633 Energy: -1.2918593045778919 Energy: -3.496143831317853 Energy: -1.2834478723061882 Energy: -1.2918593449331452 Energy: -3.496143798191596 Energy: -1.283447871945705 Energy: -1.2918593815390238 Energy: -1.2453582360329936 Energy: -0.6541604545167398 Energy: -2.65517596802991 Energy: -1.2453582355575468 Energy: -0.6541604545565658 Energy: -2.655203304688649 Energy: -1.245358235270182 Energy: -0.6541604544873381 Energy: -2.6553737142422866 Energy: -1.2453582352297026 Energy: -3.1585066463650713 Energy: -3.5259990405449737 Energy: -3.4072871510360803 Energy: -3.2056182362727683 Energy: -3.5259994522275657 Energy: -3.4495664060863427 Energy: -3.2220962642213022 Energy: -3.5259988514157308 Energy: -3.4495565189363018 Energy: -3.2114252455262204 Energy: -1.2684684673263553 Energy: -1.4095008876117079 Energy: -1.2437571529256628 Energy: -1.4236102146398641 Energy: -1.4095010022556533 Energy: -1.243757153688445 Energy: -1.4030433994997789 Energy: -1.409500860043152 Energy: -1.2437571531365834 Energy: -1.4152916636261477 minimum gb energy = -3.857062162300964 eV minimum distance = 2.28141746407062 Angstroms sigma value = 41 ======================================== theta = 52.20027756457278 ======================================== Energy: -1.6581862822138753 Energy: -2.4591169774682893 Energy: -2.47897187555617 Energy: -1.586607726908094 Energy: -2.45911697857052 Energy: -2.47897187577409 Energy: -1.6581862726965442 Energy: -2.45911697864906 Energy: -2.4789718757664847 Energy: -1.5833858407560102 Energy: -2.189437802358451 Energy: -1.8375829023735732 Energy: -1.8864819696354564 Energy: -2.1894364656581145 Energy: -1.8375829023761088 Energy: -1.8864819696329216 Energy: -2.189437837468244 Energy: -1.8375829023786434 Energy: -1.8864819696303865 Energy: -2.1894368294101736 Energy: -2.7422855861036357 Energy: -2.0536218390822927 Energy: -2.659026018384996 Energy: -2.742286532957746 Energy: -2.053621837447936 Energy: -2.5901879261518004 Energy: -2.7422859960563812 Energy: -2.053621837987667 Energy: -2.6590242437119533 Energy: -2.74228550690645 Energy: -1.7287281489661797 Energy: -1.855022917514478 Energy: -1.9131292644048787 Energy: -1.7287281489687147 Energy: -1.8550229175195483 Energy: -1.9391652567231288 Energy: -1.7287281489687147 Energy: -1.855022917522083 Energy: -1.9131292644048787 Energy: -1.7287281489687147 Energy: -2.996071660731083 Energy: -1.6195507140117824 Energy: -3.7757481550474137 Energy: -2.996071660756433 Energy: -1.6195507123570994 Energy: -4.158635403664052 Energy: -2.9960716607792484 Energy: -1.6195507157854736 Energy: -3.775875194798866 Energy: -2.9960716607716433 Energy: -2.0030325060429752 Energy: -2.7479589557794246 Energy: -1.8316050931589507 Energy: -2.003032506037905 Energy: -2.7479589525993915 Energy: -1.8316050931513452 Energy: -2.00303250604044 Energy: -2.7479589564002307 Energy: -1.8316050931488106 Energy: -2.0030325060429752 Energy: -3.0141672634262724 Energy: -2.03159897419371 Energy: -1.6858122134701727 Energy: -3.014167261964251 Energy: -2.03159897419371 Energy: -1.685812213475243 Energy: -3.014167235213789 Energy: -2.03159897419371 Energy: -1.6858122135385725 Energy: -3.0141672623316467 Energy: -2.594339931918245 Energy: -1.699547147477977 Energy: -2.3048287191803767 Energy: -2.59433993191064 Energy: -1.7353408902978746 Energy: -2.3048283448669684 Energy: -2.594339931720605 Energy: -1.7032563555634994 Energy: -2.304829635310895 Energy: -2.594339931355699 Energy: -2.006478220055319 Energy: -3.3604378493294425 Energy: -3.0280516650364735 Energy: -2.006478220045179 Energy: -3.361002707713681 Energy: -3.0280517047655513 Energy: -2.0064782200350386 Energy: -3.361273249842871 Energy: -3.028051685525644 Energy: -2.0064782200401092 Energy: -1.97862243330393 Energy: -1.5571661593692752 Energy: -2.146497458782668 Energy: -1.9786224333064646 Energy: -1.5571661593692752 Energy: -2.146497458775063 Energy: -1.97862243330393 Energy: -1.5571661593692752 Energy: -2.146497458787738 Energy: -1.9786224333013944 Energy: -2.0038777764266342 Energy: -3.8203249143726494 Energy: -1.7688336898617487 Energy: -2.0038777764266342 Energy: -1.9187179780465635 Energy: -2.708135387952595 Energy: -2.003877776421564 Energy: -3.820324381657311 Energy: -1.7688336898566785 Energy: -2.003877776421564 Energy: -2.016065012389565 Energy: -1.6891810955438076 Energy: -1.5655189742919422 Energy: -2.016065012389565 Energy: -1.688442509411867 Energy: -1.5655189742944773 Energy: -2.01606501238703 Energy: -1.6891810955666229 Energy: -1.5655189742894073 Energy: -2.01606501238703 Energy: -3.8456405752447664 Energy: -1.9886174842315312 Energy: -2.660941403321936 Energy: -3.573978000380893 Energy: -1.9967054777458664 Energy: -2.660941388328848 Energy: -3.0768737147389174 Energy: -1.9886174842315312 Energy: -2.6609413616746704 Energy: -3.1852339093993782 Energy: -2.3982200692617535 Energy: -2.148004357275431 Energy: -1.9338962455287245 Energy: -2.39822006714339 Energy: -2.1480043571816805 Energy: -1.9338962455363296 Energy: -2.398220068045492 Energy: -2.14800435717154 Energy: -1.9338962455312594 Energy: -2.398220066340155 Energy: -3.3316793202050916 Energy: -1.8932244488409329 Energy: -1.8910534200030922 Energy: -3.3497126288216057 Energy: -1.8932244488409329 Energy: -1.891053418302825 Energy: -3.3400625299665334 Energy: -1.893224448835863 Energy: -1.89105341784168 Energy: -3.330612308563307 Energy: -2.0355393900479943 Energy: -1.764791843618295 Energy: -1.5673058311111512 Energy: -2.0355393971378732 Energy: -1.7647916771635883 Energy: -1.567305831904247 Energy: -2.0355394033738157 Energy: -1.764791755121698 Energy: -1.5673058331838836 Energy: -2.035539389252364 Energy: -2.1699665263980226 Energy: -2.1342014461145284 Energy: -2.544170862388467 Energy: -2.1699665816168694 Energy: -2.1342014486433816 Energy: -2.466218086074543 Energy: -2.1699665498442355 Energy: -2.134201446742939 Energy: -2.5849294593606866 Energy: -2.1699665457747757 Energy: -2.520052940368147 Energy: -1.7260472808664868 Energy: -3.5100282268446508 Energy: -2.5200694484298634 Energy: -1.7260472808639518 Energy: -3.5099763873754712 Energy: -2.5200638261930197 Energy: -1.7260472808664868 Energy: -3.5100639565489318 Energy: -2.520082422490813 Energy: -1.762453637943579 Energy: -1.8092859977064328 Energy: -3.1678824863693844 Energy: -1.7624536379258338 Energy: -1.809285997708968 Energy: -3.1678824849073175 Energy: -1.7624536380145135 Energy: -1.8092859977115032 Energy: -3.1678824859132635 Energy: -1.762453638044934 Energy: -1.9764383208820382 Energy: -1.760059097130784 Energy: -2.0039735092009576 Energy: -1.853948036546008 Energy: -1.7600590971383892 Energy: -2.0039735091984223 Energy: -1.976438328377338 Energy: -1.760059097130784 Energy: -2.003973509195888 Energy: -1.853948036198847 Energy: -1.9276290758235397 Energy: -2.037247371907115 Energy: -2.189932806024348 Energy: -1.9415519225147317 Energy: -2.03724737191472 Energy: -2.189933299307116 Energy: -1.9276290747009823 Energy: -2.0372473718564605 Energy: -2.18993330322452 Energy: -1.9415519225223365 Energy: -3.3757718104766705 Energy: -1.9845385919275798 Energy: -3.747096925591087 Energy: -3.3759371900513604 Energy: -1.9845385919250451 Energy: -3.7470968362177843 Energy: -3.375736341617545 Energy: -1.9845385919250451 Energy: -3.747096951690324 Energy: -3.3757497619573402 Energy: -2.0234322821826587 Energy: -1.5912584942357184 Energy: -2.0026634702623327 Energy: -2.023432283026455 Energy: -1.5912584942331833 Energy: -2.002663470259798 Energy: -2.023432282555124 Energy: -1.5912584942331833 Energy: -2.0026634702699377 Energy: -2.023432282750275 Energy: -3.3607802412028196 Energy: -1.8183180142565012 Energy: -1.9693835844623193 Energy: -3.361781116958535 Energy: -1.8183180142539659 Energy: -1.9693835844597838 Energy: -3.4333169689632386 Energy: -1.8183180142514312 Energy: -1.9693835844597838 Energy: -3.6615116224129047 Energy: -3.210015676457644 Energy: -2.2443004149165495 Energy: -2.050154310464355 Energy: -3.2100156752692217 Energy: -2.2443008173816468 Energy: -2.050154310464355 Energy: -3.2100156762194434 Energy: -2.2443005146991446 Energy: -2.0501543104618203 Energy: -3.210015676457644 Energy: -2.054456152624296 Energy: -2.2470118949353273 Energy: -3.190081777469122 Energy: -3.671351435616712 Energy: -2.2470118949353273 Energy: -3.1899736439296675 Energy: -2.054456152674997 Energy: -2.247011894945467 Energy: -3.1895937324936776 Energy: -3.6714993432021505 Energy: -1.8185285588826199 Energy: -1.9934475053606635 Energy: -2.1519813389056486 Energy: -1.8185285589130402 Energy: -1.9934475053581282 Energy: -2.1519813389588838 Energy: -1.8185285588750144 Energy: -1.9934475053606635 Energy: -2.151981338971513 Energy: -1.8185285589712996 Energy: -1.8031909468203449 Energy: -3.2560081065298245 Energy: -1.9749849407473359 Energy: -1.8031909468152747 Energy: -3.256008157126851 Energy: -1.877373628636214 Energy: -1.8031909468557894 Energy: -3.25600851525875 Energy: -1.9749849408664364 Energy: -1.803190946858324 Energy: -2.347883249281758 Energy: -2.9604665401220123 Energy: -2.071634934773616 Energy: -2.3478832490841173 Energy: -2.960466391462938 Energy: -2.025582071391403 Energy: -2.347883249481933 Energy: -2.960464488589525 Energy: -2.0716349347710805 Energy: -2.347883249400858 Energy: -1.983025578723558 Energy: -1.610787210388341 Energy: -3.4740935712852834 Energy: -1.983025578726093 Energy: -1.61078720938493 Energy: -3.4740935763606893 Energy: -1.9830255787210231 Energy: -1.61078721381925 Energy: -3.474093539140185 Energy: -1.983025578715953 Energy: -2.0637910876143852 Energy: -1.6460984875595122 Energy: -2.4890804084141753 Energy: -2.06379108761692 Energy: -1.6460984262821285 Energy: -2.48908040849018 Energy: -2.0637910876194554 Energy: -1.6460981029610278 Energy: -2.4890804085383453 Energy: -2.06379108761692 Energy: -1.8647882105461846 Energy: -2.0398517389301754 Energy: -1.746932967743414 Energy: -1.8647882105436493 Energy: -2.039851738899755 Energy: -1.746932967745949 Energy: -1.8647882105385793 Energy: -2.039851738920035 Energy: -1.746932967743414 Energy: -1.8647882105411147 Energy: -1.9730013629939767 Energy: -1.8788684498639199 Energy: -1.7566790220295396 Energy: -1.973001362996512 Energy: -1.8788684498613846 Energy: -1.756679022047239 Energy: -1.973001362981302 Energy: -1.8788684498639199 Energy: -1.7566790220320747 Energy: -1.9730013629889067 Energy: -2.0573827332993617 Energy: -1.9171579521812092 Energy: -1.7479953476337837 Energy: -2.0573827333018966 Energy: -1.9171579522065598 Energy: -1.7479953201763696 Energy: -2.0573827333018966 Energy: -1.9171579522116298 Energy: -1.7479953923166325 Energy: -2.0573827333018966 Energy: -1.9382302018552533 Energy: -3.5484193230679937 Energy: -3.530912327522879 Energy: -1.9382302018577882 Energy: -2.685077598956669 Energy: -3.5309124584396026 Energy: -1.9382302018628583 Energy: -3.5224446389300117 Energy: -3.5309122630274365 Energy: -1.9382302018603235 Energy: -3.5703085566021393 Energy: -1.8482457140698245 Energy: -1.7587535923469577 Energy: -3.601968187653822 Energy: -2.194803802241603 Energy: -1.7665773187786917 Energy: -3.602028713458146 Energy: -1.8482457140698245 Energy: -1.7587535923342825 Energy: -3.5736152468527767 Energy: -2.4772547494388366 Energy: -1.955072054767961 Energy: -1.9515886650683596 Energy: -2.4772547495047017 Energy: -2.0218495575367643 Energy: -1.951588663814073 Energy: -2.477254728815356 Energy: -1.9550720547730311 Energy: -1.9515886634086526 Energy: -2.477254738568353 Energy: -1.6122588774655826 Energy: -1.9577098302329792 Energy: -3.0105575086936587 Energy: -1.6122588775694728 Energy: -1.8928558247711487 Energy: -3.0105573172445275 Energy: -1.6122588775415874 Energy: -1.957709830235514 Energy: -3.0105575502116837 Energy: -1.6122588772628725 Energy: -3.567258471049453 Energy: -3.0384123342821243 Energy: -1.9136054078779563 Energy: -3.567258467165004 Energy: -3.0384361322925715 Energy: -1.913605407875421 Energy: -3.5672584725825005 Energy: -3.0384105312319125 Energy: -1.9136054078779563 Energy: -3.567258470002946 minimum gb energy = -4.158635403664052 eV minimum distance = 2.3176536529263 Angstroms sigma value = 185 ======================================== theta = 62.96430821058772 ======================================== Energy: 0.6880775691725166 Energy: -2.1028973778965248 Energy: -2.032348203664976 Energy: 0.37322777831338716 Energy: -2.102897235556384 Energy: -2.032285831789293 Energy: 0.6880775691716412 Energy: -2.1028973225495395 Energy: -2.032335642621285 Energy: 0.37322777831338716 Energy: -2.06510742942028 Energy: -4.808277228614085 Energy: -1.4542154388066826 Energy: -1.7989328916569205 Energy: -4.808350487596295 Energy: -1.9966945571685748 Energy: -2.065107123511332 Energy: -4.808340192066784 Energy: -1.4633013396222483 Energy: -1.7989328941017124 Energy: -1.7866285741221444 Energy: -1.7000183313497186 Energy: -1.9531468300624608 Energy: -1.6074469797357887 Energy: -1.7000176148307218 Energy: -2.4131449138608265 Energy: -1.7866285741058945 Energy: -1.700034662186507 Energy: -1.953146840638413 Energy: -1.6074469746437123 Energy: -1.3044385563500924 Energy: -4.019209020881087 Energy: -2.207084231474887 Energy: -1.304744059240045 Energy: -4.019216989766717 Energy: -2.235292639117952 Energy: -1.3049465147620165 Energy: -4.019211870982872 Energy: -2.2068104694175172 Energy: -1.3039674647200168 Energy: -1.8521522591840531 Energy: -2.078559126162928 Energy: -1.897877507475097 Energy: -1.8521522859469313 Energy: -2.0785665617903666 Energy: -2.3734914919389887 Energy: -1.852152287135624 Energy: -2.0785626627125064 Energy: -1.8978775058264872 Energy: -1.852152271395429 Energy: -1.220233873435243 Energy: -2.142340054709138 Energy: -1.823299482030446 Energy: -1.2202338740082512 Energy: -2.270581115036187 Energy: -1.8239659050695052 Energy: -1.2202338727431246 Energy: -2.142583263631593 Energy: -1.8237699849743711 Energy: -1.2202338716233152 Energy: 0.4093945614434259 Energy: -2.4494124102555683 Energy: -1.5482827260151102 Energy: 0.4093945614449031 Energy: -2.4461917244624463 Energy: -1.548282724620314 Energy: 0.40939456144462966 Energy: -2.446549877456356 Energy: -1.5482827251310591 Energy: 0.4093945614436995 Energy: -1.4881446272917913 Energy: -2.316181838201133 Energy: -2.3820563134597914 Energy: -1.4881445911993758 Energy: -2.3136719678110134 Energy: -2.3820563054594497 Energy: -1.488144682172568 Energy: -2.3161812348398287 Energy: -2.3820563183277637 Energy: -1.4881445095924335 Energy: -1.592620408904746 Energy: -2.354896865702414 Energy: -1.9344763864089016 Energy: -1.5919327956119678 Energy: -2.3548968814784454 Energy: -1.934476406154684 Energy: -1.6126806064263972 Energy: -2.35489682387313 Energy: -1.93447633118885 Energy: -1.591176484713937 Energy: -1.7424151240401284 Energy: -2.3533041641037844 Energy: -4.586102818825853 Energy: -1.5111293526680567 Energy: -1.4503586978276781 Energy: -4.586433584379766 Energy: -1.7424151240371193 Energy: -2.353304637080322 Energy: -4.586400060398279 Energy: -1.5111293526292107 Energy: -1.3783530618535502 Energy: -1.2456868552063491 Energy: -1.956827864099678 Energy: -1.3783527052766655 Energy: -1.245686837374151 Energy: -1.9568517663950147 Energy: -1.3783530011808096 Energy: -1.2456868587986352 Energy: -1.9568517068793971 Energy: -1.3783527957243398 Energy: 0.4807755747071486 Energy: -2.1028972490773685 Energy: -2.032235529365023 Energy: 0.3732277783131136 Energy: -2.102897376920173 Energy: -2.03260555009684 Energy: 0.4807755747071486 Energy: -2.1028972892959583 Energy: -2.032294910340863 Energy: 0.3732277783131136 Energy: -2.0649393129190314 Energy: -4.808351907454056 Energy: -1.9517670163500778 Energy: -1.7989328547879098 Energy: -4.808325422053674 Energy: -2.2709732554129243 Energy: -2.0649378713097666 Energy: -4.80835095161206 Energy: -1.951767244843859 Energy: -1.798932857831863 Energy: -1.786628573953136 Energy: -1.7000150650802557 Energy: -2.4150596558962483 Energy: -1.835262679582028 Energy: -1.7000215673720207 Energy: -2.4131347295116834 Energy: -1.7866285739197063 Energy: -1.7000190427153605 Energy: -2.4150571573541733 Energy: -1.8352626789398077 Energy: -1.3050148934122445 Energy: -4.019223568761778 Energy: -2.2352922666742123 Energy: -1.3046754868610062 Energy: -4.019218182964072 Energy: -2.2352925174876357 Energy: -1.3047522843629527 Energy: -4.019215839598554 Energy: -2.235292573286714 Energy: -1.305605270172648 Energy: -1.8521524313716768 Energy: -2.078559908680421 Energy: -2.652415805645343 Energy: -1.8521524744194717 Energy: -2.078567047167149 Energy: -2.4639887823215916 Energy: -1.852152485488114 Energy: -2.0785617505213505 Energy: -2.6524157967681723 Energy: -1.852152514746339 Energy: -1.2202338720849828 Energy: -1.8297888111820533 Energy: -1.8241580863504878 Energy: -1.2202338707260236 Energy: -2.0662138461568635 Energy: -1.8229691193689952 Energy: -1.2202338700234001 Energy: -1.8297888096567119 Energy: -1.8221831861375306 Energy: -1.2202338704772984 Energy: 0.40939456144309766 Energy: -1.7406101522479496 Energy: -1.5482827241267487 Energy: 0.4093945614449031 Energy: -2.4492333188028654 Energy: -1.54828272515754 Energy: 0.40939456144462966 Energy: -1.7406103928683017 Energy: -1.5482827246437856 Energy: 0.40939456144402775 Energy: -1.4881444871350789 Energy: -2.4196974105502784 Energy: -2.3820563188589166 Energy: -1.4881445306352405 Energy: -1.8926717486303783 Energy: -2.382056346443255 Energy: -1.4881446054708574 Energy: -2.4196974333304393 Energy: -2.382056322464443 Energy: -1.4881446557492926 Energy: -1.514362472135059 Energy: -2.3548969100607473 Energy: -1.9344761465995044 Energy: -1.9254635071560642 Energy: -2.285985868711228 Energy: -1.9344759069380508 Energy: -1.5912997823929955 Energy: -2.3548970400120783 Energy: -1.9344759775512528 Energy: -1.9254645465514149 Energy: -1.6207934868605935 Energy: -2.2575533696836105 Energy: -4.586090870583631 Energy: -1.7877848765512305 Energy: -2.425410390245665 Energy: -4.585901204281525 Energy: -1.6207934868678158 Energy: -2.2575537087645623 Energy: -4.5856146896324 Energy: -1.7877848918555823 Energy: -1.7555047306435096 Energy: -1.245686831055192 Energy: -1.9568769094117289 Energy: -1.3783525348706587 Energy: -1.245686844846294 Energy: -1.9567528338942812 Energy: -1.7554957179568271 Energy: -1.245686829255903 Energy: -1.9567488765830554 Energy: -1.3783523920615732 Energy: 0.6880775691725166 Energy: -2.102897358869287 Energy: -2.0320139647424282 Energy: 0.37322777831338716 Energy: -2.1028972662018006 Energy: -2.0320431974785285 Energy: 0.6880775691716412 Energy: -2.102897421017416 Energy: -2.032381369043451 Energy: 0.37322777831338716 Energy: -2.0649433232536394 Energy: -4.808334293151588 Energy: -1.4537638347207336 Energy: -1.7989328769565445 Energy: -4.808324759538022 Energy: -2.4947798387244964 Energy: -2.0649434715827657 Energy: -4.808307661267708 Energy: -1.453984508832932 Energy: -1.7989328808083884 Energy: -1.7866285738649934 Energy: -1.700027568366365 Energy: -1.9531468346052197 Energy: -1.6074468391302663 Energy: -1.700016740904522 Energy: -2.412964729567608 Energy: -1.786628573838786 Energy: -1.7000185398191738 Energy: -1.9531468243282188 Energy: -1.607446833147299 Energy: -1.3046397617010534 Energy: -4.019205205834499 Energy: -2.2058387308540945 Energy: -1.3040840649286072 Energy: -4.019206057083726 Energy: -2.2352926829577164 Energy: -1.3043186484360318 Energy: -4.019213978022073 Energy: -2.205999078132087 Energy: -1.3045920344600563 Energy: -1.8521527177693966 Energy: -2.0785655462531856 Energy: -1.897877501301127 Energy: -1.8521527548899228 Energy: -2.0785602443417615 Energy: -2.3734910337855486 Energy: -1.852152787099417 Energy: -2.078564840667471 Energy: -1.8978775019959266 Energy: -1.8521527969282643 Energy: -1.2202338738797853 Energy: -2.1389770593596023 Energy: -1.8227602310563662 Energy: -1.2202338771373378 Energy: -2.2710612265760353 Energy: -1.8228450745192317 Energy: -1.2202338755624265 Energy: -2.1419206664996366 Energy: -1.8270929657707626 Energy: -1.2202338766467271 Energy: 0.40939456144309766 Energy: -2.4458129061788036 Energy: -1.5482827250354207 Energy: 0.40939456144523145 Energy: -2.4487319308850934 Energy: -1.5482827240759203 Energy: 0.40939456144430136 Energy: -2.4481124608126414 Energy: -1.5482827251031006 Energy: 0.4093945614434259 Energy: -1.4881445294922329 Energy: -2.3161821383205243 Energy: -2.38205631973394 Energy: -1.488144680080291 Energy: -2.314352520183183 Energy: -2.3820563296181025 Energy: -1.4881447072916512 Energy: -2.3161815531021337 Energy: -2.3820563223101527 Energy: -1.4881445265138804 Energy: -1.59037085276361 Energy: -2.3548969972331966 Energy: -1.9344761428077348 Energy: -1.5910063518269382 Energy: -2.354896973179812 Energy: -1.9344759688879547 Energy: -1.590140795388669 Energy: -2.354896864818745 Energy: -1.9344763597597168 Energy: -1.518579892028063 Energy: -1.7424151239604115 Energy: -2.353301731529238 Energy: -4.585703578060469 Energy: -1.5111293523609532 Energy: -1.4503586804301742 Energy: -4.586150489703463 Energy: -1.7424151239561991 Energy: -2.3533000833040276 Energy: -4.585584693651541 Energy: -1.51112935237775 Energy: -1.3783526850496284 Energy: -1.2456868223747688 Energy: -1.9568175575265283 Energy: -1.3783522514097635 Energy: -1.2456868213554124 Energy: -1.956822184106293 Energy: -1.3783527069433306 Energy: -1.2456868239701429 Energy: -1.9568942935056595 Energy: -1.3783520338871806 minimum gb energy = -4.808351907454056 eV minimum distance = 2.25477315716835 Angstroms sigma value = 33 ======================================== theta = 69.97282751604145 ======================================== Energy: -1.1202561124104524 Energy: -1.2983184019336271 Energy: -1.2585505211611578 Energy: -0.9328937723685528 Energy: -1.2983184019352791 Energy: -1.2585505211545502 Energy: -1.1202561124071486 Energy: -1.2983184019319753 Energy: -1.2585505211875594 Energy: -0.9328937745696392 Energy: -0.9342247146549115 Energy: -1.2131098193236236 Energy: -1.13336598726591 Energy: -0.934224715528414 Energy: -1.2131098007554373 Energy: -1.1782804671281402 Energy: -0.9342247156720752 Energy: -1.2131098162655247 Energy: -1.191821699951372 Energy: -0.9342247153979681 Energy: -1.2131294138972577 Energy: -1.1329435741984504 Energy: -1.0889255716377337 Energy: -1.2131294138989097 Energy: -1.1329435741967984 Energy: -1.088925571612954 Energy: -1.2131294138972577 Energy: -1.1329435741819307 Energy: -1.0889255716443416 Energy: -1.2131294138972577 Energy: -1.2759161593095791 Energy: -1.416512371269775 Energy: -1.1403574369713632 Energy: -1.2759161595044215 Energy: -1.4165123712037262 Energy: -1.1403574365915898 Energy: -1.275916159416897 Energy: -1.4165123712350838 Energy: -1.1403574366923304 Energy: -1.275916159372324 Energy: -1.5390694977596446 Energy: -0.9029402069431313 Energy: -1.3678156566305641 Energy: -1.5390694977612966 Energy: -0.9029402069414794 Energy: -1.367815656633868 Energy: -1.5390694977579926 Energy: -0.9029402069414794 Energy: -1.3678156566371718 Energy: -1.539069497738199 Energy: -0.985623845784778 Energy: -0.9770021654278037 Energy: -0.8744233711818549 Energy: -0.9856238457765181 Energy: -0.9770021654079799 Energy: -0.8740467879218732 Energy: -0.9856238457781701 Energy: -0.9770021653964462 Energy: -0.8737428913525015 Energy: -0.9856238457682583 Energy: -1.3232565340097335 Energy: -1.0939112815449805 Energy: -1.0354225185050514 Energy: -1.2385641590208534 Energy: -1.0939112815532404 Energy: -1.0354225148128657 Energy: -1.3232565345034628 Energy: -1.0939112815780199 Energy: -1.035422517611725 Energy: -1.2385658537092956 Energy: -0.9562957606658087 Energy: -1.3165076290960585 Energy: -1.1789132265424143 Energy: -0.9562957606658087 Energy: -1.3165076290944064 Energy: -1.1789132260965625 Energy: -0.9562957606658087 Energy: -1.3165076290944064 Energy: -1.17891322590998 Energy: -0.9562957606641566 Energy: -1.1783137328821414 Energy: -1.381838502438941 Energy: -1.1610897331188281 Energy: -1.1783137330901996 Energy: -1.3818385018478054 Energy: -1.1610897331155243 Energy: -1.1783137328177442 Energy: -1.3818385020707016 Energy: -1.1610897331188281 Energy: -1.1783137330786357 Energy: -1.0522858923224987 Energy: -1.3457145087509443 Energy: -1.1603384614884655 Energy: -1.0522858923175427 Energy: -1.3457145087492925 Energy: -1.1614464686165304 Energy: -1.0522858923274547 Energy: -1.3457145087542486 Energy: -1.1604696101481602 Energy: -1.0522858923158909 Energy: -1.13819762393599 Energy: -1.2881339243596097 Energy: -1.0198287977081006 Energy: -1.13819762393599 Energy: -1.288133924392649 Energy: -1.2150918089344158 Energy: -1.138197623937642 Energy: -1.288133924402561 Energy: -1.0198295894270726 Energy: -1.138197623932686 Energy: -1.2144968743793954 Energy: -1.2516904854828568 Energy: -1.1533500616904178 Energy: -1.2147174865167747 Energy: -1.1583363461806406 Energy: -1.0453176626712828 Energy: -1.2147159741414961 Energy: -1.2516904854514994 Energy: -1.1534117784539277 Energy: -1.2145396261553492 Energy: -1.353095854156843 Energy: -1.2990040326060892 Energy: -1.3643009812570885 Energy: -1.3530958536845894 Energy: -1.3102361597296774 Energy: -1.3223715014712236 Energy: -1.3530958452302513 Energy: -1.2989487091594787 Energy: -1.3643009812125155 Energy: -1.353095857591411 Energy: -1.1936494442710555 Energy: -1.0866519545933087 Energy: -1.3742314441011847 Energy: -1.1936494442760113 Energy: -1.0866519545933087 Energy: -1.3747507807068713 Energy: -1.1936494442859231 Energy: -1.086651954594961 Energy: -1.374231455646631 Energy: -1.1936494442743593 Energy: -1.2930290548663463 Energy: -1.2029541883645878 Energy: -1.2220769912263025 Energy: -1.293029066913782 Energy: -1.2029541878857264 Energy: -1.2220769912279545 Energy: -1.2930290158575095 Energy: -1.202954187458046 Energy: -1.2220769912263025 Energy: -1.2930290229231407 Energy: -0.9733186920866352 Energy: -1.3776722118098235 Energy: -1.2238078100285774 Energy: -0.9733187462736633 Energy: -1.3776720143713315 Energy: -1.2238078100384895 Energy: -0.9733187671255046 Energy: -1.377672068102596 Energy: -1.223807810007102 Energy: -0.9733185068309804 Energy: -1.080734293700304 Energy: -0.9932629097901781 Energy: -1.0209640777028859 Energy: -1.0807342936986517 Energy: -0.9932629094995513 Energy: -1.0209640777012339 Energy: -1.0807342936986517 Energy: -0.9932629095391986 Energy: -1.0209640777012339 Energy: -1.0807342936986517 Energy: -1.3080387831230402 Energy: -1.2397641983664593 Energy: -1.3342122121375883 Energy: -1.3080387831296483 Energy: -1.2397641979255634 Energy: -1.3340542755929132 Energy: -1.308038783142834 Energy: -1.239764198612483 Energy: -1.3342023839968449 Energy: -1.3080387831164324 Energy: -1.2932535250229438 Energy: -1.258400228479606 Energy: -1.1002168688829137 Energy: -1.2932535250939485 Energy: -1.258400228477954 Energy: -1.1002168690579326 Energy: -1.2932535249733845 Energy: -1.258400228477954 Energy: -1.1002168690694962 Energy: -1.2932535253895012 Energy: -0.9316491899707681 Energy: -0.9088703297368207 Energy: -1.0536023463275221 Energy: -0.9316725556984988 Energy: -0.9088703301182758 Energy: -1.0536023464926592 Energy: -0.9316655537353674 Energy: -0.9088703295254585 Energy: -1.0536023464133948 Energy: -0.9316711264745899 Energy: -1.1109419161644316 Energy: -1.307131115443856 Energy: -1.0671615046632752 Energy: -1.1109419161677356 Energy: -1.3527661823781372 Energy: -1.067742667806739 Energy: -1.1109419161627796 Energy: -1.307131117218944 Energy: -1.0999340233003383 Energy: -1.1109419161660834 Energy: -1.1223985995555983 Energy: -1.1320311008883388 Energy: -1.384081147140708 Energy: -1.1223985995555983 Energy: -1.1363742590986756 Energy: -1.3840811470862229 Energy: -1.1223985995522945 Energy: -1.1358903964748286 Energy: -1.3840811472282022 Energy: -1.1223985995522945 Energy: -1.1885744279355117 Energy: -1.2334730231094162 Energy: -1.1089383420177799 Energy: -1.1595316136561744 Energy: -1.2864828893142166 Energy: -1.108938342024358 Energy: -1.3266856526058102 Energy: -1.2464658291313186 Energy: -1.108938342024358 Energy: -1.3266856526058102 Energy: -1.1762713618138212 Energy: -1.1284227587481106 Energy: -1.1854568088726674 Energy: -1.1762713618138212 Energy: -1.1284227584954492 Energy: -1.185456824907841 Energy: -1.1762713618154732 Energy: -1.1284227587431548 Energy: -1.1854568148550855 Energy: -1.176271361820399 Energy: -1.0551305925702166 Energy: -1.1884447169756298 Energy: -1.3295773164077298 Energy: -1.0762817440268273 Energy: -1.1884447169772816 Energy: -1.3295773164028037 Energy: -1.0551305923489427 Energy: -1.1884447169756298 Energy: -1.3295773164028037 Energy: -1.0762817960804698 Energy: -1.3543844143235568 Energy: -1.111578765750668 Energy: -1.1856011289648887 Energy: -1.3543844143169492 Energy: -1.11164153427336 Energy: -1.1856067623936886 Energy: -1.3543844143169492 Energy: -1.1116113787120596 Energy: -1.1856020227914497 Energy: -1.3543844143103412 Energy: -1.379840472123758 Energy: -0.9678117049410485 Energy: -1.3064336309317532 Energy: -1.2421455672288415 Energy: -0.9678117049393966 Energy: -1.268210863994276 Energy: -1.5209397563015914 Energy: -0.9678117049410485 Energy: -1.306433630935057 Energy: -1.2630543100543667 Energy: -1.1343062387816933 Energy: -1.425600484916876 Energy: -0.9814503094142325 Energy: -1.1343060135577967 Energy: -1.4256004760332057 Energy: -0.9814503094224922 Energy: -1.1343061988729224 Energy: -1.4256004958546673 Energy: -0.9814503094142325 Energy: -1.134305756519518 Energy: -1.4618398826683847 Energy: -1.4137220115880937 Energy: -1.330465401059357 Energy: -1.4618398826980903 Energy: -1.413722011290889 Energy: -1.3304758058239219 Energy: -1.4618398826931345 Energy: -1.4137220114708637 Energy: -1.330471036165839 Energy: -1.4618398826799486 Energy: -1.174308650309231 Energy: -0.923022706360113 Energy: -1.255082415759956 Energy: -1.1743086386184411 Energy: -0.9230227060480408 Energy: -1.2550824157236429 Energy: -1.1743086134007406 Energy: -0.9230227055229541 Energy: -1.2550824156724616 Energy: -1.1743086093370414 Energy: -1.2343090117118172 Energy: -1.1321694387052725 Energy: -1.2381393004110914 Energy: -1.2343090116276265 Energy: -1.1321734012383107 Energy: -1.238139300442479 Energy: -1.234309011660636 Energy: -1.1321740389265265 Energy: -1.2381393003566064 Energy: -1.2343090116259747 Energy: -1.244068098460301 Energy: -1.2864398422547483 Energy: -1.1188163167546497 Energy: -1.2440680984091201 Energy: -1.2864357504462838 Energy: -1.1188163169792276 Energy: -1.244068098458649 Energy: -1.2861533814236694 Energy: -1.1188163169957472 Energy: -1.2440680984801247 Energy: -1.1789337909340052 Energy: -1.1752134921752886 Energy: -1.1328350964145704 Energy: -1.1789337909174857 Energy: -1.188876675669395 Energy: -1.1328350964013847 Energy: -1.1789337909307016 Energy: -1.188886646378046 Energy: -1.1328350963254241 Energy: -1.178933790902618 Energy: -0.9754115829715658 Energy: -1.2364932005308715 Energy: -1.3454792613090156 Energy: -0.9753218883833504 Energy: -1.2364932005391314 Energy: -1.3454791884547728 Energy: -0.9775870817940278 Energy: -1.2364932005374796 Energy: -1.345479527992193 Energy: -0.9752064756579523 Energy: -1.2284841995710858 Energy: -1.176786839820178 Energy: -0.8601046940350426 Energy: -1.2285111165861498 Energy: -1.1767868397953984 Energy: -0.850932622237731 Energy: -1.2286136587288674 Energy: -1.1767868397920946 Energy: -0.8634384188882372 Energy: -1.2284660111160808 Energy: -1.2183854803450795 Energy: -1.3877411415024188 Energy: -1.2877370789427758 Energy: -1.217199591852956 Energy: -1.3877411415354584 Energy: -1.2877370789477016 Energy: -1.2170841631848641 Energy: -1.387741141550326 Energy: -1.2877370789444278 Energy: -1.2174810406176504 Energy: -1.2760935374725053 Energy: -1.048057556266897 Energy: -0.9837278040282935 Energy: -1.2760555091216372 Energy: -1.048057556268549 Energy: -0.9837278040299454 Energy: -1.2760973024663416 Energy: -1.048057556266897 Energy: -0.9837278040282935 Energy: -1.2760935684001995 Energy: -1.2994328658286427 Energy: -1.2927981497765713 Energy: -1.3699546884227902 Energy: -1.2994328658253391 Energy: -1.4396528512960367 Energy: -1.3699546884178342 Energy: -1.2994328658418286 Energy: -1.2927981498277525 Energy: -1.36995468843105 Energy: -1.2994328658401766 Energy: -1.255740430941885 Energy: -1.1743340965805826 Energy: -1.3842918581358357 Energy: -1.2557404309435367 Energy: -1.175169535365038 Energy: -1.3842918580367776 Energy: -1.2557404309435367 Energy: -1.1743340986528752 Energy: -1.3842918583158406 Energy: -1.255740430941885 Energy: -1.0349559972451454 Energy: -1.450143602096091 Energy: -1.1980476037418368 Energy: -1.03495579633409 Energy: -1.450143602096091 Energy: -1.1980476037005374 Energy: -1.034956222691938 Energy: -1.450143602092787 Energy: -1.1980476038095376 Energy: -1.0349560348636535 Energy: -1.2438669780460605 Energy: -1.1958689617816831 Energy: -1.4175721619060215 Energy: -1.2387076382434548 Energy: -1.1828716804978032 Energy: -1.4175721620364672 Energy: -1.243867365946589 Energy: -1.195868961786639 Energy: -1.4175721619522466 Energy: -1.2387076382401807 Energy: -1.2018792048752518 Energy: -1.4465002994421148 Energy: -1.3108226303157309 Energy: -1.2680404547639175 Energy: -1.4465002998450156 Energy: -1.3108226296717325 Energy: -1.2018792100964422 Energy: -1.4465003000728973 Energy: -1.310822630025104 Energy: -1.268040393316416 Energy: -1.0309683196611565 Energy: -1.3232874947704814 Energy: -1.3562547320507277 Energy: -1.0686494689742259 Energy: -1.3232874946846092 Energy: -1.3562547319532916 Energy: -1.030968310168179 Energy: -1.323287494625168 Energy: -1.3562547320242961 Energy: -1.068649468964314 Energy: -1.113287218518467 Energy: -1.2912155770004945 Energy: -1.006927288402849 Energy: -1.113287218525075 Energy: -1.264567375283469 Energy: -1.0069124622229393 Energy: -1.113287218536639 Energy: -1.2626464498185064 Energy: -1.0069319679743471 Energy: -1.1132872185085854 Energy: -1.1978132634551428 Energy: -1.1430539071650416 Energy: -1.149604421880192 Energy: -1.1978132634551428 Energy: -1.1430539075448147 Energy: -1.1496044240763528 Energy: -1.197813263453491 Energy: -1.1430539074061092 Energy: -1.1496044235248344 Energy: -1.1978132634551428 Energy: -1.2156211670342831 Energy: -1.1810040920507323 Energy: -1.2987725787481812 Energy: -1.2156929478772982 Energy: -1.1810030662324835 Energy: -1.2990624365733239 Energy: -1.2156931508557205 Energy: -1.1814413965379889 Energy: -1.298797945227882 Energy: -1.2155605819713653 Energy: -1.2348550017053865 Energy: -1.3249282430886467 Energy: -1.209685825677509 Energy: -1.2348549993969518 Energy: -1.3044438352212002 Energy: -1.2096858529245813 Energy: -1.236722698217445 Energy: -1.4951740123411499 Energy: -1.2096858318283685 Energy: -1.2367226982901018 Energy: -1.1998706310254783 Energy: -0.9214434241929867 Energy: -1.1958091051100517 Energy: -1.1998431320464913 Energy: -0.92144342412859 Energy: -1.195807804284763 Energy: -1.200014493763526 Energy: -0.9214434240872907 Energy: -1.195784370564 Energy: -1.1984086105329927 Energy: -1.223036889926948 Energy: -1.2178355452317204 Energy: -1.2826246476759215 Energy: -1.1156792087627805 Energy: -1.217835554993819 Energy: -1.2826246476759215 Energy: -1.223040337422432 Energy: -1.2178355522213908 Energy: -1.2826246476742695 Energy: -1.1156792083053648 Energy: -1.1617420274649295 Energy: -1.4121870121812652 Energy: -1.249558911969267 Energy: -1.1617420274616252 Energy: -1.4121870151452318 Energy: -1.2495589119973503 Energy: -1.1617420274616252 Energy: -1.4121870132529137 Energy: -1.249558911962659 Energy: -1.1617420274649295 Energy: -1.6265286185819277 Energy: -1.2432207824464252 Energy: -1.2969767803438326 Energy: -1.626528741638764 Energy: -1.2432207234955925 Energy: -1.2969767803438326 Energy: -1.626528576098875 Energy: -1.243221503332266 Energy: -1.2969767803454844 Energy: -1.6265286739743543 Energy: -1.2760656040793075 Energy: -1.16887952288655 Energy: -1.2407246124352032 Energy: -1.2760656040793075 Energy: -1.16887952288655 Energy: -1.2252618133379791 Energy: -1.2760656040793075 Energy: -1.168879522888202 Energy: -1.240724611000271 Energy: -1.2760656040809597 Energy: -1.4069747073622154 Energy: -1.1108251953950212 Energy: -1.3277929901249501 Energy: -1.4069747073671712 Energy: -1.1108251881560234 Energy: -1.223842299833076 Energy: -1.4069747073688232 Energy: -1.1108251996601706 Energy: -1.3277926817216306 Energy: -1.4069747073489998 Energy: -1.2331065899081535 Energy: -1.0854883198351093 Energy: -1.3100627872623123 Energy: -1.2331065899098057 Energy: -1.0854883188311613 Energy: -1.3100627962302032 Energy: -1.2331065899131095 Energy: -1.0854883207647787 Energy: -1.310062717784849 Energy: -1.2331065899131095 Energy: -1.2097542370741015 Energy: -1.225608423458163 Energy: -1.8127295671703114 Energy: -1.209754237036106 Energy: -1.2390778446758224 Energy: -1.6378532799708312 Energy: -1.2097542372903893 Energy: -1.2256084818575075 Energy: -1.8127295681808677 Energy: -1.2097542366942982 Energy: -1.1900781332062353 Energy: -1.296091990685337 Energy: -1.1606088850196263 Energy: -1.1900783603224498 Energy: -1.2960919901536427 Energy: -1.1606088850790672 Energy: -1.1900777963818023 Energy: -1.2960919929244188 Energy: -1.1606088846827742 Energy: -1.190077848427185 Energy: -1.4198358588466589 Energy: -1.0306720196550678 Energy: -0.9773530236836883 Energy: -1.4198358587475708 Energy: -1.0306720196649797 Energy: -0.9773530236820364 Energy: -1.419835858953977 Energy: -1.0306720196550678 Energy: -0.9773530236836883 Energy: -1.4198358588218796 Energy: -1.0269272646679795 Energy: -1.5442225715910949 Energy: -1.2653958173662612 Energy: -1.0269272259398274 Energy: -1.5442225715316538 Energy: -1.2653956993985471 Energy: -1.0269272236049916 Energy: -1.5442225717512759 Energy: -1.265395692846409 Energy: -1.0269271864901246 Energy: -1.1409684104494389 Energy: -1.3324739173976157 Energy: -0.9050119778453969 Energy: -1.140968410451091 Energy: -1.3324739174009195 Energy: -0.9050054750002836 Energy: -1.1409684104263114 Energy: -1.3324739173992677 Energy: -0.9050103536813471 Energy: -1.1409684104246594 Energy: -1.1746793501176953 Energy: -1.3811873332045597 Energy: -1.3505437017525086 Energy: -1.1746792995006672 Energy: -1.3811873332045597 Energy: -1.3505465411367588 Energy: -1.1746792592550444 Energy: -1.3811873332045597 Energy: -1.3505481424146697 Energy: -1.1746794690514222 minimum gb energy = -1.8127295681808677 eV minimum distance = 2.2319778389208 Angstroms sigma value = 219 ======================================== theta = 78.46304096718453 ======================================== Energy: -1.2883803776960983 Energy: -0.24858817946977557 Energy: -0.24659101627157365 Energy: -1.2883803774786309 Energy: -0.24858817946977557 Energy: -0.2465910162704803 Energy: -1.2883803777649265 Energy: -0.2485881794664957 Energy: -0.2465910162704803 Energy: -1.2883803776239653 Energy: -0.8368727019246172 Energy: -0.893851434828333 Energy: -0.5107573672245468 Energy: -0.8386406283363298 Energy: -0.8938514348261464 Energy: -0.51075736722564 Energy: -0.8388217806878632 Energy: -0.893851434828333 Energy: -0.51075736722564 Energy: -0.8387123025261612 Energy: -0.7023432090434512 Energy: -0.6166708514249003 Energy: -0.5904147959546181 Energy: -0.7023432091669444 Energy: -0.6166708514249003 Energy: -0.5904147959546181 Energy: -0.7023432091571047 Energy: -0.6166708514259936 Energy: -0.5904147959546181 Energy: -0.7023432090401713 Energy: -0.3814307525808893 Energy: -0.8960585688497271 Energy: -0.44256788848708195 Energy: -0.3814307525830759 Energy: -0.8960585688464472 Energy: -0.4425678884859886 Energy: -0.3814307525808893 Energy: -0.8960585688497271 Energy: -0.4425678884859886 Energy: -0.3814307525808893 Energy: 0.48737938927810315 Energy: 0.4327682536575324 Energy: 0.39168448214155227 Energy: 0.48737938927810315 Energy: 0.4327682536564391 Energy: 0.39168448214155227 Energy: 0.48737938927810315 Energy: 0.4327682536564391 Energy: 0.39168448214155227 Energy: 0.4873793892770098 Energy: 0.377836307063987 Energy: -0.5480312717096658 Energy: -0.8234922112510302 Energy: 0.377836307063987 Energy: -0.5480312717096658 Energy: -0.8234922003141495 Energy: 0.377836307063987 Energy: -0.5480312717085724 Energy: -0.8234922402018746 Energy: 0.377836307063987 Energy: -0.6523789501063884 Energy: -1.2425311427857937 Energy: 0.4030250632275923 Energy: -0.6525215717651419 Energy: -1.2425336466851709 Energy: 0.4030250632461784 Energy: -0.6478301738080872 Energy: -1.242535151251085 Energy: 0.4030250632243124 Energy: -0.6484570327054086 Energy: -1.2868600761768993 Energy: -0.2168929919074587 Energy: -0.3812940909288801 Energy: -1.2868599640442282 Energy: -0.21689299190527206 Energy: -0.381294090867705 Energy: -1.286860056201331 Energy: -0.21689299190527206 Energy: -0.3812940908206931 Energy: -1.2868599911165342 Energy: 0.42869721323198123 Energy: -0.5229541346685873 Energy: 0.446099240266028 Energy: 0.4286972132308879 Energy: -0.5229541346696805 Energy: 0.4460992402649347 Energy: 0.4286972132308879 Energy: -0.5229541346696805 Energy: 0.446099240266028 Energy: 0.42869721323198123 minimum gb energy = -1.2883803777649265 eV minimum distance = 2.30140522127558 Angstroms sigma value = 15 ======================================== theta = 88.83061719438597 ======================================== Energy: -2.1016776565271473 Energy: -1.2649005258335284 Energy: -1.313381328859417 Energy: -2.1015791743106114 Energy: -1.2649005258798676 Energy: -1.3133813287385092 Energy: -2.1015876896543877 Energy: -1.2649005258315484 Energy: -1.313381328859417 Energy: -2.1015861793472888 Energy: -1.6789482572441556 Energy: -2.875883250528432 Energy: -4.122861150258642 Energy: -1.6789482572360903 Energy: -2.743749065235964 Energy: -4.123740907547369 Energy: -1.6789482572481884 Energy: -2.7679614037425226 Energy: -4.123911629668132 Energy: -1.678948257240123 Energy: -1.7104177336968365 Energy: -1.4102248444463863 Energy: -2.2236125243666534 Energy: -1.7104176669973803 Energy: -1.410082624456245 Energy: -2.2236138898915563 Energy: -1.7104176911365327 Energy: -1.4060081155514828 Energy: -2.2236099345922806 Energy: -1.7104175922341387 Energy: -1.619466202728076 Energy: -1.5673294737015164 Energy: -1.7571404816600829 Energy: -1.7847879724008462 Energy: -1.567330013903753 Energy: -1.757140481653997 Energy: -1.6662107136969249 Energy: -1.56733004927302 Energy: -1.7571404816520175 Energy: -1.6695948226809232 Energy: -2.034641444875768 Energy: -3.4178731703880256 Energy: -2.0934016170080905 Energy: -2.0335530168761062 Energy: -3.4119841495212664 Energy: -2.0934258454056827 Energy: -2.0337578022400704 Energy: -3.4570673499903233 Energy: -2.0934191328557845 Energy: -2.033296416772214 Energy: -1.4821353719756334 Energy: -1.6231116201857194 Energy: -4.1330613193090695 Energy: -1.4828806108701285 Energy: -1.6231425892124558 Energy: -4.132917288027931 Energy: -1.4811936212325025 Energy: -1.6231196596625275 Energy: -4.134490884018064 Energy: -1.4810381080661696 Energy: -3.562338627651741 Energy: -1.4542021706610428 Energy: -2.5619020391018537 Energy: -4.014957889439538 Energy: -1.4535716372794778 Energy: -2.6363131737569074 Energy: -4.012626591393174 Energy: -1.4588993295132275 Energy: -2.5694584642535805 Energy: -4.008488487680871 Energy: -2.2182808360985966 Energy: -1.6611343347509353 Energy: -4.694579213753269 Energy: -2.2192097383654574 Energy: -1.6611343347569476 Energy: -4.624425941799596 Energy: -2.2266736121384443 Energy: -1.661134334712588 Energy: -4.599046501276324 Energy: -2.2189760966708847 Energy: -4.116363348219139 Energy: -4.11963568624022 Energy: -2.873863452427718 Energy: -5.363082171237576 Energy: -3.809251084000019 Energy: -2.8484240465515716 Energy: -5.311119478278526 Energy: -3.810402809971064 Energy: -2.738688134108014 Energy: -4.936625017635792 Energy: -2.1953283731893776 Energy: -1.7522157584369493 Energy: -2.1974195013629907 Energy: -2.1953327067592365 Energy: -1.752252047991645 Energy: -2.196985181486263 Energy: -2.1953303556872372 Energy: -1.7522487586731088 Energy: -2.197052706260835 Energy: -2.1953334981617685 Energy: -2.143042991016337 Energy: -1.8948130681800142 Energy: -4.293502530670925 Energy: -2.150715741912955 Energy: -1.870970978389917 Energy: -4.292919439694117 Energy: -2.143004891686353 Energy: -1.8721360101579638 Energy: -4.294712706324695 Energy: -2.150682535782045 Energy: -1.2330656872548191 Energy: -1.7035502813775598 Energy: -1.4806627637848617 Energy: -1.2330642367947395 Energy: -1.7032579429317247 Energy: -1.4806627643531791 Energy: -1.2330671486931533 Energy: -1.7035495414478172 Energy: -1.4806627644701276 Energy: -1.2330635936288872 Energy: -2.311829984028232 Energy: -1.4577048284820144 Energy: -1.5467583291662728 Energy: -2.3117964455186404 Energy: -1.4577048284739489 Energy: -1.546758328871959 Energy: -2.311773493312859 Energy: -1.457704828459798 Energy: -1.5467583291782976 Energy: -2.311732814854096 Energy: -2.149743013057562 Energy: -3.4139114855867447 Energy: -5.164518015524974 Energy: -2.1496580519953974 Energy: -3.335495724387482 Energy: -5.175692079872469 Energy: -2.149663930326493 Energy: -3.4177392955176034 Energy: -5.262788545412386 Energy: -2.149196725667006 Energy: -1.6688603218425533 Energy: -1.6491274895398744 Energy: -2.8415435085991287 Energy: -1.6688603218324352 Energy: -1.6491274850050675 Energy: -2.8438494371942666 Energy: -1.6688603218284026 Energy: -1.649127510315169 Energy: -2.8416653984153513 Energy: -1.6688603218143245 Energy: -3.468503427634724 Energy: -3.2239441589378997 Energy: -3.86803474795921 Energy: -4.147182654471406 Energy: -3.2234945443995593 Energy: -4.156195066531206 Energy: -4.213754126255369 Energy: -3.1568781180173806 Energy: -2.9411968989165116 Energy: -3.465331931534207 Energy: -1.7656067359732825 Energy: -2.1401803831800064 Energy: -1.594584695791214 Energy: -1.7656066281606024 Energy: -2.140496835376281 Energy: -1.594584695791214 Energy: -1.7656067398470203 Energy: -2.1404277498659967 Energy: -1.5945846957892342 Energy: -1.7656066761666631 Energy: -1.4893947680383457 Energy: -3.968403367668951 Energy: -2.229351309183395 Energy: -1.4912416768053505 Energy: -5.48113731549525 Energy: -2.1744736291533093 Energy: -1.4486066369337378 Energy: -3.9679625250296677 Energy: -2.2290054020523553 Energy: -1.3255680480964092 Energy: -3.237389532912429 Energy: -1.3561636634764818 Energy: -4.1437927483087424 Energy: -3.21059979130589 Energy: -1.3557924542205735 Energy: -4.162416378854612 Energy: -3.180510126665844 Energy: -1.3554419878492994 Energy: -4.143700862362516 Energy: -3.2105008440977696 Energy: -1.3644948946766433 Energy: -1.9841931808049134 Energy: -1.7219300055814397 Energy: -1.364602790528973 Energy: -1.9841930153421545 Energy: -1.7219300036808651 Energy: -1.3646243306065091 Energy: -1.984192997229248 Energy: -1.7219300058132099 Energy: -1.3645992620244323 Energy: -1.7234393362800877 Energy: -1.0333856496694127 Energy: -2.85515593888761 Energy: -1.723439355896531 Energy: -1.0352516967430767 Energy: -2.8692878339656795 Energy: -1.7234393603224556 Energy: -1.0336899778486246 Energy: -2.8564831388991747 Energy: -1.7234393740557767 Energy: -1.6076995204979556 Energy: -1.9159157899032615 Energy: -3.6779662468588277 Energy: -1.607699827356983 Energy: -1.886240868810487 Energy: -4.090313820011354 Energy: -1.6076996337019889 Energy: -1.8569307204886172 Energy: -4.098510959355247 Energy: -1.6076997838090343 Energy: -4.311770480604635 Energy: -1.3639492971834468 Energy: -2.102260529287989 Energy: -4.358092375695119 Energy: -1.3639492972620477 Energy: -2.1022838029909825 Energy: -5.176839121284287 Energy: -1.3639492972419576 Energy: -2.102260104998586 Energy: -5.075632665809161 Energy: -2.2395976764896424 Energy: -1.9705518996387654 Energy: -1.3507930728756659 Energy: -2.239807033676449 Energy: -1.997417477691947 Energy: -1.3507943868653098 Energy: -2.2458068895772163 Energy: -1.9974188170581952 Energy: -1.3507923969062965 Energy: -2.2375459248315552 Energy: -4.412822829782592 Energy: -4.386709870390675 Energy: -2.1438979085714953 Energy: -4.359394887339318 Energy: -4.388259846733131 Energy: -2.1438535146888316 Energy: -4.2958853020100936 Energy: -4.400570252007072 Energy: -2.143877817309504 Energy: -4.398647708056217 Energy: -2.04074148024028 Energy: -1.6976984406337214 Energy: -1.3931022117978762 Energy: -2.040786732767 Energy: -1.6976940120956237 Energy: -1.3931022117918637 Energy: -2.04077055147073 Energy: -1.6976956951735398 Energy: -1.3931022117777125 Energy: -2.040835324531136 Energy: -2.1046286870945683 Energy: -1.2792385967672006 Energy: -3.0159010393586265 Energy: -2.104623430130165 Energy: -1.2792417056400336 Energy: -2.9263238010367445 Energy: -2.104566080065307 Energy: -1.279244739662958 Energy: -3.003175574344888 Energy: -2.1045977063963197 Energy: -2.4313980827550203 Energy: -1.8960810103365253 Energy: -1.2920388571686174 Energy: -2.431408812146121 Energy: -1.8981272072286244 Energy: -1.2920387358241772 Energy: -2.4283290431317006 Energy: -1.8981236451606593 Energy: -1.2920385299575825 Energy: -2.4290731403236645 Energy: -3.642565820188127 Energy: -1.3135303728097443 Energy: -1.4790991302045182 Energy: -3.6445707500260998 Energy: -1.3119638041391524 Energy: -1.4806560697811288 Energy: -3.6424178188041862 Energy: -1.3148289665179203 Energy: -1.4801259206811082 Energy: -3.641673900578586 Energy: -1.8664896775738453 Energy: -4.793559966093654 Energy: -1.3791609854756617 Energy: -1.8665584245966405 Energy: -4.839810406692417 Energy: -1.4257645816485487 Energy: -1.86598189339421 Energy: -4.782290539177097 Energy: -1.530337481015636 Energy: -1.8655459799439376 Energy: -1.6917371349452808 Energy: -1.5391453335778373 Energy: -2.0343187230903226 Energy: -2.0063426033433465 Energy: -1.5391453329954419 Energy: -1.4816113166077047 Energy: -2.0063176238322358 Energy: -1.5391453339003798 Energy: -2.0343184201594378 Energy: -1.9062215864441212 Energy: -2.488271935058582 Energy: -5.35507059562002 Energy: -1.4765867568423783 Energy: -2.6251635288076764 Energy: -5.356721145138523 Energy: -1.4765867568524969 Energy: -2.5714979897756556 Energy: -4.9005142360551694 Energy: -1.4765867568504438 Energy: -2.73089797253529 Energy: -2.284926684567664 Energy: -2.5291273542884714 Energy: -1.6737443427324632 Energy: -2.2849266687181284 Energy: -2.535230688927155 Energy: -1.6770459873368815 Energy: -2.284926686706021 Energy: -2.5484879589706244 Energy: -1.6771096405784571 Energy: -2.284926672237062 Energy: -2.298779488007964 Energy: -2.3973518940174148 Energy: -3.819814304900508 Energy: -2.3056762278770426 Energy: -2.397382799291352 Energy: -3.8198780814214133 Energy: -2.297234653904231 Energy: -2.3973841780496685 Energy: -3.8201850982331056 Energy: -2.2990083594543105 Energy: -3.2413604526465867 Energy: -1.5005766334680064 Energy: -1.811442787931655 Energy: -3.3826011666748776 Energy: -1.5005766334539286 Energy: -1.8114424418599782 Energy: -3.2502791003369618 Energy: -1.5005766334781248 Energy: -1.8114429107252275 Energy: -3.4590872590685082 Energy: -1.7289140634060673 Energy: -1.7195862263633783 Energy: -3.412748863136075 Energy: -1.7289141615748036 Energy: -1.719586226355313 Energy: -3.477269859764207 Energy: -1.7289188159304334 Energy: -1.7195862264077382 Energy: -3.4329128125831083 Energy: -1.728922729294181 Energy: -3.547728155329149 Energy: -3.7572785585970174 Energy: -2.798740961350483 Energy: -3.444584526182885 Energy: -3.7984788201053235 Energy: -2.8172343221608527 Energy: -3.711426476828678 Energy: -3.7964431581996156 Energy: -2.799320067243671 Energy: -3.868274331833876 Energy: -1.490049414139152 Energy: -4.928355368981056 Energy: -3.138570347555249 Energy: -1.490049414110923 Energy: -4.932353226905446 Energy: -3.8352923786123143 Energy: -1.490049414139152 Energy: -4.885980455408165 Energy: -3.284740605877399 Energy: -1.490049414100878 Energy: -1.2548138630765018 Energy: -3.5875204662435722 Energy: -2.782662247907932 Energy: -1.2548148267418773 Energy: -3.569620647609958 Energy: -2.7828796961348887 Energy: -1.2548074328675518 Energy: -3.5303389219698875 Energy: -2.7837686206197514 Energy: -1.2548101344754994 Energy: -2.118095210527633 Energy: -1.9531497880988826 Energy: -2.209307227229399 Energy: -2.1180889296437515 Energy: -1.9532475331689712 Energy: -2.209317676673802 Energy: -2.1181364964182054 Energy: -1.9539136716568553 Energy: -2.209299844486424 Energy: -2.118093722253517 Energy: -3.607447708346479 Energy: -1.7249924423896728 Energy: -4.612962976188714 Energy: -3.641235642486123 Energy: -1.7088962453062515 Energy: -4.657238561463229 Energy: -3.605723487225472 Energy: -1.6931357376624736 Energy: -4.573543129466972 Energy: -3.6151906800428204 Energy: -4.705631814132178 Energy: -1.6343171160563943 Energy: -1.1627450675201016 Energy: -4.6589667931814995 Energy: -1.6343171160624799 Energy: -1.1764445065755247 Energy: -4.709021154623395 Energy: -1.6343171160665126 Energy: -1.2336741217875706 Energy: -5.319005606953858 Energy: -1.518537689638242 Energy: -1.896531180610914 Energy: -1.9685561969614844 Energy: -1.5185424363722384 Energy: -1.8964395144701236 Energy: -1.9684776243802418 Energy: -1.5185426550147916 Energy: -1.8965230579623926 Energy: -1.9684999502955514 Energy: -1.5185423064641046 Energy: -1.7433789551387184 Energy: -1.7065269215666297 Energy: -2.4117284514185333 Energy: -1.7433789551770658 Energy: -1.706526922777906 Energy: -2.4620701177489375 Energy: -1.7433789552113068 Energy: -1.7065268912320042 Energy: -2.490618164005335 Energy: -1.7433789551972292 Energy: -2.2137806151311956 Energy: -2.898143896615246 Energy: -1.9082979219132623 Energy: -2.2137819895281114 Energy: -2.8983974582944856 Energy: -1.9039006438677988 Energy: -2.2137802955365373 Energy: -2.897662830518102 Energy: -1.9082899751070814 Energy: -2.213783646243831 Energy: -1.5094355530768595 Energy: -5.132262638579606 Energy: -3.2794262929368916 Energy: -1.5094355530768595 Energy: -4.303276339288991 Energy: -3.2786988626408293 Energy: -1.5094355530789123 Energy: -5.1109308192760965 Energy: -3.279379202126118 Energy: -1.5094355530768595 Energy: -1.337722288807645 Energy: -1.5688939670249369 Energy: -2.492143599878358 Energy: -1.3458388421815912 Energy: -1.5689020333999968 Energy: -1.820469668893037 Energy: -1.3260285465734112 Energy: -1.5687368075023023 Energy: -1.9434308628235533 Energy: -1.2713749510433554 Energy: -2.6190585871854024 Energy: -1.9068254298462715 Energy: -1.6393352613427177 Energy: -2.616224934825723 Energy: -1.9377371987531244 Energy: -1.6393352613467504 Energy: -2.6159895734666785 Energy: -1.9077152132775697 Energy: -1.639335261344771 Energy: -2.6164519071293744 Energy: -2.0702126691219 Energy: -2.1202366973350215 Energy: -1.746962909308784 Energy: -2.0702126913059993 Energy: -2.121184643617575 Energy: -1.7469629078657372 Energy: -2.0702126661874143 Energy: -2.1172637908151777 Energy: -1.7469629080048288 Energy: -2.070212692188794 minimum gb energy = -5.48113731549525 eV minimum distance = 2.21814272906916 Angstroms sigma value = 293 ======================================== theta = 91.16938280561406 ======================================== Energy: -0.22518736745553072 Energy: -0.4132512817621893 Energy: -0.2677528531208783 Energy: -0.22517438582280733 Energy: -0.2663161682534194 Energy: -0.3834087053993242 Energy: -0.22522005525975416 Energy: -0.2632170712046581 Energy: -0.27429680953760305 Energy: -0.2251736872157078 Energy: -0.29352787060152363 Energy: -0.5349068419636638 Energy: -0.19915090102928917 Energy: -0.29361276154780114 Energy: -0.5352488358103947 Energy: -0.19914797529512607 Energy: -0.29357824363731533 Energy: -0.7379712164493721 Energy: -0.19914927454006798 Energy: -0.2935272927494378 Energy: -0.39303618799493306 Energy: -0.41762583748959653 Energy: -0.3274146635245402 Energy: -0.39326000369517194 Energy: -0.41858509209322836 Energy: -0.3271329393014786 Energy: -0.39325875055286835 Energy: -0.4175513788509045 Energy: -0.32768126925358 Energy: -0.39303700587003954 Energy: -0.3512527555815011 Energy: -0.36869949499068755 Energy: 0.5940912813359139 Energy: -0.35125301602080217 Energy: -0.368791344329153 Energy: 0.5940912813258116 Energy: -0.35125256575723435 Energy: -0.3686359370479895 Energy: 0.5940912813280116 Energy: -0.3512526874136654 Energy: 0.6564889068559266 Energy: -1.0129089382567293 Energy: -0.9120877209054601 Energy: 0.6564889068564205 Energy: -1.0373581035741488 Energy: -0.9171177345292937 Energy: 0.6564889068579023 Energy: -1.0219241693501597 Energy: -1.0030250108204566 Energy: 0.6564889068596534 Energy: -0.5306405037376983 Energy: -0.4854276207937339 Energy: 0.5416523819859121 Energy: -0.49147305568314814 Energy: -0.6760959136273694 Energy: 0.5416523819856427 Energy: -0.5284535492664383 Energy: -0.47944635978834854 Energy: 0.5416523819856427 Energy: -0.492549155469227 Energy: -0.6210764445621255 Energy: 0.5932780409276817 Energy: -0.6680193236697727 Energy: -0.6202640080905687 Energy: 0.5932780409311389 Energy: -0.2777238934813756 Energy: -0.6201659671978454 Energy: 0.593278040925212 Energy: -0.6573505745651612 Energy: -0.6214623727217189 Energy: -0.15641869175846423 Energy: 0.6034965097008508 Energy: 0.6028922123241812 Energy: -0.1564186908359885 Energy: 0.6034965097139168 Energy: 0.6028922123256629 Energy: -0.15641869244566262 Energy: 0.6034965097121656 Energy: 0.6028922123248996 Energy: -0.1564186935184195 Energy: -0.6222587284928184 Energy: -0.6488102965385029 Energy: -0.9374620581467187 Energy: -0.6209982284381893 Energy: -0.6086902544783963 Energy: -0.9589569105531303 Energy: -0.6214041979803488 Energy: -0.6310497435720896 Energy: -0.9376443019718472 Energy: -0.6235307043410766 Energy: -0.5329806668024304 Energy: 0.5422981046771103 Energy: -0.49940237246165353 Energy: -0.518868528985425 Energy: 0.5422981046706895 Energy: -0.456354919516676 Energy: -0.5406636184770062 Energy: 0.5422981046706895 Energy: -0.4977357785523592 Energy: -0.5339930069726366 Energy: 0.656432505969825 Energy: -0.9137907271901354 Energy: -0.8596960319025047 Energy: 0.656432505973507 Energy: -0.9128369609308471 Energy: -0.8597413770930725 Energy: 0.6564325059693312 Energy: -0.9135184231496924 Energy: -0.8195884521462518 Energy: 0.6564325059705436 Energy: -0.3739842075860651 Energy: 0.5783482903842765 Energy: -0.36917857652292907 Energy: -0.37398486193049374 Energy: 0.5783482903786189 Energy: -0.36920332353387636 Energy: -0.3739842366566001 Energy: 0.578348290378125 Energy: -0.36906074716560927 Energy: -0.373984778722824 Energy: -0.3933026459783387 Energy: -0.32810269238803785 Energy: -0.4019047455933435 Energy: -0.3933670396971113 Energy: -0.3277032365106101 Energy: -0.40189559092047694 Energy: -0.3932597092381361 Energy: -0.3277277696616007 Energy: -0.40189740145983704 Energy: -0.393403316612331 Energy: -0.2070992371281144 Energy: -0.07528925538982151 Energy: -0.742202694457031 Energy: -0.20709923520050158 Energy: -0.07579920858481137 Energy: -0.7379195301250513 Energy: -0.20709923694047624 Energy: -0.07528853468075139 Energy: -0.7409535098571772 Energy: -0.20709924191879195 Energy: -0.2251540851514643 Energy: -0.2658980463372045 Energy: -0.24483016724348566 Energy: -0.22508546095541584 Energy: -0.4149604506221839 Energy: -0.265089124844483 Energy: -0.2641036048996933 Energy: -0.2731272824499672 Energy: -0.2374515428765204 Energy: -0.22531526374008073 Energy: -0.2935598466461957 Energy: -0.5348783851999899 Energy: -0.1991483607261838 Energy: -0.2936470202282846 Energy: -0.5349051091443989 Energy: -0.19915542863983562 Energy: -0.29348972970962434 Energy: -0.9620929056532221 Energy: -0.19916734624613097 Energy: -0.29364900371906943 Energy: -0.39290294791185715 Energy: -0.4180848684488185 Energy: -0.3276011671460474 Energy: -0.3928097533603775 Energy: -0.4176986819290753 Energy: -0.3285849945227198 Energy: -0.3927655780072344 Energy: -0.41754551212529223 Energy: -0.32800021750983577 Energy: -0.39289882446322794 Energy: -0.3512528858477805 Energy: -0.3686328758739601 Energy: 0.5940912813314689 Energy: -0.35125266547490724 Energy: -0.3687751214779925 Energy: 0.5940912813206031 Energy: -0.3512525446147372 Energy: -0.36864042850610834 Energy: 0.5940912813307504 Energy: -0.351252805532181 Energy: 0.6564889068564205 Energy: -1.0196281366960651 Energy: -0.9124055156892216 Energy: 0.6564889068593841 Energy: -1.0245008856724958 Energy: -0.9356892933469613 Energy: 0.6564889068583961 Energy: -1.0284263333423533 Energy: -0.9128199779435683 Energy: 0.65648890685669 Energy: -0.5304401947171783 Energy: -0.48225146474553787 Energy: 0.5416523819864061 Energy: -0.5483301983998182 Energy: -0.4787614051683565 Energy: 0.5416523819864061 Energy: -0.5277062909768198 Energy: -0.48297182174731423 Energy: 0.5416523819861365 Energy: -0.4876792609141304 Energy: -0.6202285536989787 Energy: 0.5932780409274571 Energy: -0.6563833026601505 Energy: -0.6209949282707469 Energy: 0.5932780409276817 Energy: -0.2778295256950004 Energy: -0.6214102383845901 Energy: 0.5932780409266937 Energy: -0.6463410707444143 Energy: -0.6197410846099579 Energy: -0.15641869204798106 Energy: 0.6034965097126596 Energy: 0.6028922123231935 Energy: -0.1564186900031337 Energy: 0.6034965097107289 Energy: 0.6028922123251691 Energy: -0.15641869105420372 Energy: 0.6034965097104593 Energy: 0.6028922123234179 Energy: -0.15641868950896148 Energy: -0.6211302227061443 Energy: -0.6142340978907159 Energy: -0.958616939634604 Energy: -0.6235323229400209 Energy: -0.3007037910183725 Energy: -0.9583195229396984 Energy: -0.6213037064601614 Energy: -0.2719885256646411 Energy: -0.9589548862468019 Energy: -0.6211622646128893 Energy: -0.5303321994970502 Energy: 0.5422981046741469 Energy: -0.45677814348346313 Energy: -0.515104002035737 Energy: 0.5422981046630115 Energy: -0.45622529662490124 Energy: -0.5279402866629949 Energy: 0.5422981046771103 Energy: -0.4564789309644024 Energy: -0.5165007478322582 Energy: 0.6564325059769642 Energy: -0.9122461060473778 Energy: -0.8205501240897359 Energy: 0.6564325059747642 Energy: -0.9119190412850555 Energy: -0.865155758727494 Energy: 0.6564325059708129 Energy: -0.9019908659887786 Energy: -0.8489684501874695 Energy: 0.6564325059747642 Energy: -0.3739846373765537 Energy: 0.578348290380819 Energy: -0.369130230410971 Energy: -0.3739829656804991 Energy: 0.5783482904087022 Energy: -0.3689993856349231 Energy: -0.37398452631775003 Energy: 0.5783482903793373 Energy: -0.36912450539967645 Energy: -0.3739847334715843 Energy: -0.3935480463543243 Energy: -0.32773228475678495 Energy: -0.40190166475690897 Energy: -0.3934244978479769 Energy: -0.3278272851916929 Energy: -0.401898721534007 Energy: -0.39331944597710006 Energy: -0.32789174181320757 Energy: -0.4018989969818018 Energy: -0.39325986410616287 Energy: -0.20709924477350522 Energy: -0.07431209061956805 Energy: -0.7378658143041121 Energy: -0.2070992419807543 Energy: -0.0756327116557092 Energy: -0.7395660697720966 Energy: -0.20709923999589366 Energy: -0.074290840720702 Energy: -0.7371573762252863 Energy: -0.20709924689315642 Energy: -0.22512381144138843 Energy: -0.41610475176635764 Energy: -0.3944741089910463 Energy: -0.22528489065200238 Energy: -0.4177815211577783 Energy: -0.3946820573949572 Energy: -0.22529943421842658 Energy: -0.41487488073417544 Energy: -0.23671605712330399 Energy: -0.22529515951085305 Energy: -0.29362176742625345 Energy: -0.53488429961744 Energy: -0.19916431747948876 Energy: -0.29354970668686076 Energy: -0.5349811986868602 Energy: -0.5700236354483735 Energy: -0.2935760421200996 Energy: -0.5349112813946904 Energy: -0.1992293298521064 Energy: -0.29365442609941633 Energy: -0.39293084396977473 Energy: -0.41755499934241924 Energy: -0.3286001564237931 Energy: -0.39294233588192146 Energy: -0.41760403907382176 Energy: -0.32703526457504467 Energy: -0.3931012308902498 Energy: -0.4176183923168231 Energy: -0.3272786962251103 Energy: -0.3931572150358971 Energy: -0.3512527483502702 Energy: -0.3685826218588648 Energy: 0.5940912813339383 Energy: -0.3512526831188663 Energy: -0.36851528307547166 Energy: 0.5940912813292687 Energy: -0.351253184015104 Energy: -0.368571145285992 Energy: 0.5940912813294933 Energy: -0.3512532905868457 Energy: 0.656488906856196 Energy: -1.0193860284594465 Energy: -0.9119892379519515 Energy: 0.656488906857184 Energy: -0.9378411757600205 Energy: -0.9135620923952498 Energy: 0.6564889068579023 Energy: -1.013110898561199 Energy: -0.9973620727646115 Energy: 0.6564889068576779 Energy: -0.5111008064449589 Energy: -0.48222888232404104 Energy: 0.5416523819854183 Energy: -0.5063124659702379 Energy: -0.47906124595647215 Energy: 0.5416523819868999 Energy: -0.5339623118140906 Energy: -0.4821142550054208 Energy: 0.5416523819861365 Energy: -0.5290693914783313 Energy: -0.6202491130896287 Energy: 0.5932780409316328 Energy: -0.667787666013212 Energy: -0.622051121041818 Energy: 0.5932780409299266 Energy: -0.6580843625128702 Energy: -0.6202712008967926 Energy: 0.5932780409276817 Energy: -0.60121530033072 Energy: -0.6214814843587578 Energy: -0.15641869289219565 Energy: 0.603496509715623 Energy: 0.6028922123239119 Energy: -0.1564186918594 Energy: 0.603496509715623 Energy: 0.6028922123244058 Energy: -0.1564186910815929 Energy: 0.6034965097072714 Energy: 0.6028922123229241 Energy: -0.15641869021174026 Energy: -0.6221797673126042 Energy: -0.6475436787502589 Energy: -0.937625121863851 Energy: -0.6235752374126158 Energy: -0.6374160762110146 Energy: -0.9367305574986555 Energy: -0.6209991042628662 Energy: -0.6285148625736494 Energy: -0.9581308313170295 Energy: -0.6209942040525425 Energy: -0.48790055855642145 Energy: 0.5422981046672323 Energy: -0.4561718651016868 Energy: -0.5188727398812061 Energy: 0.5422981046728896 Energy: -0.4562521308090436 Energy: -0.516764140766967 Energy: 0.542298104673159 Energy: -0.4563032688264542 Energy: -0.5433210116779053 Energy: 0.6564325059747642 Energy: -0.9265163770437639 Energy: -0.8602384872125401 Energy: 0.6564325059769642 Energy: -0.9129384830149194 Energy: -0.8502544008812061 Energy: 0.656432505973507 Energy: -0.9963894488797547 Energy: -0.8820492423294749 Energy: 0.6564325059710374 Energy: -0.37398294225917944 Energy: 0.5783482904173679 Energy: -0.3690698527421579 Energy: -0.37398327668826276 Energy: 0.5783482903855336 Energy: -0.3689367485773606 Energy: -0.37398467309605304 Energy: 0.5783482903865214 Energy: -0.36899254401249204 Energy: -0.3739847851187754 minimum gb energy = -1.0373581035741488 eV minimum distance = 2.20669728713842 Angstroms sigma value = 293 ======================================== theta = 101.5369590328155 ======================================== Energy: 0.7018990587019862 Energy: 0.6979159525678816 Energy: 0.6978890892375648 Energy: 0.7018990587032846 Energy: 0.69821723844912 Energy: 0.6978897661816712 Energy: 0.7018990587019862 Energy: 0.697908256512248 Energy: 0.6979948418240067 Energy: 0.7018990587006471 Energy: 0.8425106438063331 Energy: 0.8399277360127713 Energy: 0.8417622831825141 Energy: 0.842510643802316 Energy: 0.8399277360114322 Energy: 0.8417622831521632 Energy: 0.8425106438018697 Energy: 0.839927736013664 Energy: 0.8417622824896758 Energy: 0.8425106438005308 Energy: 0.8428445224287111 Energy: 0.8376980603929765 Energy: 0.6369964442052526 Energy: 0.8428445225139211 Energy: 0.8377065884687297 Energy: 0.6369965057489385 Energy: 0.8428445225585142 Energy: 0.8376899519439195 Energy: 0.6369964910383671 Energy: 0.8428445225629777 Energy: 0.6373704173808887 Energy: 0.8376598880882583 Energy: 0.6981939720987986 Energy: 0.6373446051311695 Energy: 0.8376613060483781 Energy: 0.6981923110098683 Energy: 0.6373619294706897 Energy: 0.8376593724125778 Energy: 0.6981933337382217 Energy: 0.6373575191388661 Energy: 0.841661206438652 Energy: 0.8392322880418844 Energy: 0.842405520953484 Energy: 0.841661206821894 Energy: 0.8392322880463478 Energy: 0.8424055209628571 Energy: 0.8416612065568911 Energy: 0.839232288040099 Energy: 0.8424055209552694 Energy: 0.8416612067027623 Energy: 0.6979192406647087 Energy: 0.6978886583619325 Energy: 0.7018990587019862 Energy: 0.6982225992074444 Energy: 0.697891726887914 Energy: 0.7018990587015398 Energy: 0.6979201303573026 Energy: 0.6978893403202004 Energy: 0.7018990587010935 Energy: 0.6982130328682987 Energy: 0.8399277360127713 Energy: 0.8417622821952143 Energy: 0.8425106438009771 Energy: 0.8399277360109859 Energy: 0.8417622842193574 Energy: 0.8425106438049941 Energy: 0.8399277360123251 Energy: 0.8417622822755146 Energy: 0.842510643802316 Energy: 0.8399277360109859 Energy: 0.8377041522237546 Energy: 0.6369973753643139 Energy: 0.8428445225362379 Energy: 0.8377057646660586 Energy: 0.6369963517784639 Energy: 0.8428445225304355 Energy: 0.8377001084114608 Energy: 0.637162469705992 Energy: 0.8428445225598533 Energy: 0.8376964495277877 Energy: 0.8376672769176928 Energy: 0.6981940960061338 Energy: 0.637365874525458 Energy: 0.8376584718961648 Energy: 0.6981832922159534 Energy: 0.6373696278395719 Energy: 0.837666536599874 Energy: 0.6985044815704402 Energy: 0.637368678622566 Energy: 0.8376600850647825 Energy: 0.8392322880432235 Energy: 0.8424055209637091 Energy: 0.841661206411466 Energy: 0.8392322880485794 Energy: 0.8424055209770993 Energy: 0.8416612064515958 Energy: 0.8392322880441161 Energy: 0.8424055209628571 Energy: 0.8416612069865117 Energy: 0.8392322880490258 Energy: 0.6978906185591064 Energy: 0.7018990587010935 Energy: 0.698193361553278 Energy: 0.6978891334933204 Energy: 0.7018990587019862 Energy: 0.6981999055878705 Energy: 0.6978909431321121 Energy: 0.7018990587019862 Energy: 0.6981880771357192 Energy: 0.6978897649793178 Energy: 0.8417622830986432 Energy: 0.8425106437951746 Energy: 0.8399277360132177 Energy: 0.8417622824566467 Energy: 0.8425106438027624 Energy: 0.8399277360141102 Energy: 0.8417622822166385 Energy: 0.842510643802316 Energy: 0.8399277360150029 Energy: 0.8417622836781928 Energy: 0.6369972835639 Energy: 0.8428445223037769 Energy: 0.8377043146637368 Energy: 0.6369966979567058 Energy: 0.8428445224661629 Energy: 0.8377031418048363 Energy: 0.6369969006505362 Energy: 0.84284452253356 Energy: 0.8376989298442213 Energy: 0.636996805468381 Energy: 0.6985052434644831 Energy: 0.6373598209806235 Energy: 0.8376575095728888 Energy: 0.698504747636238 Energy: 0.6373769585102262 Energy: 0.8376654303938096 Energy: 0.6981957657729712 Energy: 0.637364249224074 Energy: 0.8376647515857548 Energy: 0.6981909391444575 Energy: 0.8424055209624108 Energy: 0.8416612063173293 Energy: 0.8392322880396527 Energy: 0.8424055209530377 Energy: 0.8416612066251402 Energy: 0.8392322880463478 Energy: 0.8424055209628571 Energy: 0.8416612063815614 Energy: 0.8392322880485794 Energy: 0.8424055209766531 Energy: 0.7018990587010935 Energy: 0.6979141626359289 Energy: 0.697889101798207 Energy: 0.7018990587006471 Energy: 0.697899779621689 Energy: 0.697888707309269 Energy: 0.7018990587015398 Energy: 0.6982092932979476 Energy: 0.6978890157338048 Energy: 0.7018990587010935 Energy: 0.8425106438067795 Energy: 0.839927736013664 Energy: 0.8417622823794708 Energy: 0.842510643802316 Energy: 0.8399277360127713 Energy: 0.8417622832061701 Energy: 0.842510643802316 Energy: 0.8399277360127713 Energy: 0.8417622840400106 Energy: 0.8425106438045478 Energy: 0.842844522474197 Energy: 0.8376897972877481 Energy: 0.636997411673873 Energy: 0.842844522504548 Energy: 0.837691480326366 Energy: 0.6369976633489616 Energy: 0.842844522509904 Energy: 0.8377018366288613 Energy: 0.6369971373964289 Energy: 0.8428445225304355 Energy: 0.637362769192494 Energy: 0.8376567755394285 Energy: 0.6981902772584575 Energy: 0.6373785664719456 Energy: 0.837656680599067 Energy: 0.6981833744301627 Energy: 0.6373646998958126 Energy: 0.8376620389504525 Energy: 0.6981911582446599 Energy: 0.6373786308450494 Energy: 0.8416612062339046 Energy: 0.8392322880485794 Energy: 0.8424055209601791 Energy: 0.8416612061834684 Energy: 0.8392322880454551 Energy: 0.8424055209490207 Energy: 0.8416612064475788 Energy: 0.8392322880432235 Energy: 0.8424055209552694 Energy: 0.8416612062053389 Energy: 0.6981771617971823 Energy: 0.6979846331121515 Energy: 0.7018990587015398 Energy: 0.6981713273306797 Energy: 0.6978913405664754 Energy: 0.7018990587015398 Energy: 0.6981982891467835 Energy: 0.697889357152176 Energy: 0.7018990587010935 Energy: 0.6981796206386698 Energy: 0.8399277360145566 Energy: 0.8417622829902235 Energy: 0.8425106438058867 Energy: 0.839927736013664 Energy: 0.8417622831325242 Energy: 0.8425106438005308 Energy: 0.8399277360141102 Energy: 0.8417622860895543 Energy: 0.8425106438054405 Energy: 0.8399277360123251 minimum gb energy = 0.6369963517784639 eV minimum distance = 2.32922469775931 Angstroms sigma value = 15 ======================================== theta = 110.02717248395858 ======================================== Energy: -0.9995436814299063 Energy: -1.069885087855224 Energy: -1.5062547156368122 Energy: -1.392007239727149 Energy: -1.133690905165314 Energy: -1.4138894814812488 Energy: -0.9995436166339593 Energy: -1.0668530122714257 Energy: -1.4164626461787808 Energy: -1.3914553225984727 Energy: -1.340061119514702 Energy: -2.3006710568351907 Energy: -1.0413331083243085 Energy: -1.3400610955822727 Energy: -2.326061447394046 Energy: -1.041333102534338 Energy: -1.3400611261641466 Energy: -2.311314993861291 Energy: -1.0413331093193026 Energy: -1.3400611487092564 Energy: -1.257742426208337 Energy: -1.1851560772882899 Energy: -1.0179973847703354 Energy: -1.2577427048915182 Energy: -1.1838086197031055 Energy: -1.017997383318309 Energy: -1.2577439197242772 Energy: -1.185123160438432 Energy: -1.0179973708040344 Energy: -1.2577436785677336 Energy: -1.1772677751627942 Energy: -1.6669441698868885 Energy: -1.4480888327387205 Energy: -1.1770833543827932 Energy: -1.6825100722811777 Energy: -1.4486529511863395 Energy: -1.1771167614167062 Energy: -1.6909862304492507 Energy: -1.4311572000411057 Energy: -1.1771637831642237 Energy: -1.0774086943335217 Energy: -2.435480422660891 Energy: -1.2688886945147235 Energy: -1.0774086974823136 Energy: -2.4355712381596724 Energy: -1.267976056382456 Energy: -1.0774087054442907 Energy: -2.435639748447104 Energy: -1.261655793631763 Energy: -1.0774087002306874 Energy: -1.1615573307035194 Energy: -1.2826354766151709 Energy: -1.208770329833456 Energy: -1.180083190769396 Energy: -1.3005950711805243 Energy: -1.2087702754384508 Energy: -1.18045253563643 Energy: -1.2818690514044486 Energy: -1.2087702058798628 Energy: -1.2151953647612843 Energy: -1.491855837341881 Energy: -1.0116888386341347 Energy: -1.4776339230656779 Energy: -1.4822218383028154 Energy: -1.011681146618707 Energy: -1.477639016359745 Energy: -1.4911733653078356 Energy: -1.0116881171666317 Energy: -1.4776453051003322 Energy: -1.4822054999879797 Energy: -1.2742720750539314 Energy: -1.7514964396864647 Energy: -1.229421408415354 Energy: -1.264839010517756 Energy: -1.7327318013986264 Energy: -1.2294214410135553 Energy: -1.276906325074104 Energy: -1.741698624949905 Energy: -1.229421423716444 Energy: -1.2643423910596603 Energy: -1.3609784859020198 Energy: -1.083944884680424 Energy: -0.9250109115332842 Energy: -1.357571264918793 Energy: -0.9832875954769662 Energy: -1.001021253084043 Energy: -1.3608142840357742 Energy: -1.083944359010264 Energy: -0.9250109201969958 Energy: -1.3579711380723531 Energy: -0.886460379480322 Energy: -1.4389613852987297 Energy: -0.9625698561937891 Energy: -1.071384372503247 Energy: -1.390557622232944 Energy: -1.0572008944914544 Energy: -0.8864603794762754 Energy: -1.4447391897963249 Energy: -0.963002682951297 Energy: -1.071384362543225 Energy: -0.9769614236391156 Energy: -1.0041093571331867 Energy: -1.2027661090469046 Energy: -0.9834503123561615 Energy: -1.0041657658740544 Energy: -1.2028042447642682 Energy: -0.9836694623792236 Energy: -1.0041123088953392 Energy: -1.1936697260207887 Energy: -0.9788157284939274 Energy: -0.9777524410712084 Energy: -1.119383072888157 Energy: -1.9807541167823282 Energy: -0.9777527944921495 Energy: -1.1449385770005374 Energy: -1.9807545626689804 Energy: -0.977752816357744 Energy: -1.1193820416762745 Energy: -1.9807553011221626 Energy: -0.9777530254196902 Energy: -1.1963398984172766 Energy: -1.0973447895369197 Energy: -1.5802262647632546 Energy: -1.1959810380641098 Energy: -1.1057935987591767 Energy: -1.5802287124720926 Energy: -1.1959364561867976 Energy: -1.1592806095294224 Energy: -1.5802295359042504 Energy: -1.1957526217331644 Energy: -1.241159218107499 Energy: -1.0398803264511662 Energy: -1.1681997853063322 Energy: -1.241159247651927 Energy: -1.0398803279577837 Energy: -1.166553251995208 Energy: -1.2411592460562872 Energy: -1.0398803278991462 Energy: -1.155364631262834 Energy: -1.2411592377747847 Energy: -1.321658246892013 Energy: -1.3038192175271672 Energy: -1.394269826849791 Energy: -1.2373716646185782 Energy: -1.308925769730141 Energy: -1.0818438690823915 Energy: -1.2374288153315258 Energy: -1.3075815295684396 Energy: -1.3942663151528607 Energy: -1.2798327907574127 Energy: -1.1297389835503169 Energy: -1.401872132266002 Energy: -1.7027715901764877 Energy: -1.12973894107501 Energy: -1.4018772907260855 Energy: -1.702892280667474 Energy: -1.1297389521615 Energy: -1.4016889263976295 Energy: -1.7029268856738349 Energy: -1.1297389288418558 Energy: -0.7994714216072156 Energy: -1.0549016860394238 Energy: -1.4555879613165066 Energy: -0.9770924564401333 Energy: -1.0549016860900047 Energy: -1.4557495107640746 Energy: -0.7994717045453879 Energy: -1.0549016859868563 Energy: -1.4316502444344394 Energy: -0.9770924564360868 Energy: -1.024228287236574 Energy: -1.4009739352479622 Energy: -1.020404863983939 Energy: -1.0242282525776445 Energy: -1.4009739352439154 Energy: -1.020404863992032 Energy: -1.0242282310335986 Energy: -1.4009739352479622 Energy: -1.0204048639940553 Energy: -1.024228239256464 Energy: -0.9501278814122968 Energy: -1.2021637506965925 Energy: -1.3077925270749102 Energy: -0.950127881357706 Energy: -1.214946079256759 Energy: -1.3077715099476577 Energy: -0.9501278813839714 Energy: -1.1838571448045285 Energy: -1.307614930188451 Energy: -0.9501278813637758 Energy: -1.014601070644765 Energy: -1.3139986599686022 Energy: -1.2805403034336482 Energy: -1.0146875398147401 Energy: -1.3613342683928167 Energy: -1.2794165977074832 Energy: -1.014437817422102 Energy: -1.3610754168457115 Energy: -1.2826033749128782 Energy: -1.0142717158802332 Energy: -1.2835898190814141 Energy: -1.7572084587141594 Energy: -0.7530557217447768 Energy: -1.3188135676521329 Energy: -1.9128542190955586 Energy: -0.7530557189316962 Energy: -1.2764975705125443 Energy: -1.883703146109133 Energy: -0.7530557205677643 Energy: -1.3063778237038726 Energy: -0.9132439231365499 Energy: -1.3078323533577239 Energy: -1.2211592576925352 Energy: -0.9132439231365499 Energy: -1.2649037168505486 Energy: -1.2211592549259525 Energy: -0.9132439231345268 Energy: -1.360978301324775 Energy: -1.221159252489048 Energy: -0.9132439231385733 Energy: -2.262850026103021 Energy: -1.0667498177547108 Energy: -1.007880485252081 Energy: -2.2403768669370474 Energy: -1.1381212540863639 Energy: -1.0078804877597622 Energy: -2.2643995114040534 Energy: -1.0667498178072785 Energy: -1.0078804895940345 Energy: -2.244028113102144 Energy: -1.0516056252468877 Energy: -1.2680820450112023 Energy: -1.156583302816626 Energy: -1.0516056253641624 Energy: -1.2680688759556606 Energy: -1.1230000194016803 Energy: -1.0516056252468877 Energy: -1.2680807547894934 Energy: -1.1568207632766019 Energy: -1.051605625297432 Energy: -0.9903088791837819 Energy: -0.9068598921637167 Energy: -0.9495924393223195 Energy: -0.9791623800894218 Energy: -0.9068598815827796 Energy: -0.9469599532197662 Energy: -0.9981494355006801 Energy: -0.9068598541051865 Energy: -0.8713073076489182 Energy: -0.9893843196777052 Energy: -1.8553755677188775 Energy: -1.006765163893162 Energy: -1.064787627478247 Energy: -1.6515543971859545 Energy: -1.006765163965962 Energy: -1.2452516718396045 Energy: -1.8613337524887206 Energy: -1.0067651638061992 Energy: -1.0647648113558186 Energy: -1.6385967358414533 Energy: -1.2109277806823977 Energy: -0.9594677628740501 Energy: -1.50445353341837 Energy: -1.1972702895269156 Energy: -0.9594688164065732 Energy: -1.504329264127052 Energy: -1.0368141465183627 Energy: -0.9594671247958788 Energy: -1.5044794414959777 Energy: -1.1673682663095635 Energy: -1.133435775065246 Energy: -1.4827758414937646 Energy: -1.1224868815806626 Energy: -1.1332915885313337 Energy: -1.4827758408203189 Energy: -1.1227346445616777 Energy: -1.133575514296682 Energy: -1.4827758418193595 Energy: -1.1224978690598544 Energy: -1.1331431191075914 Energy: -2.3155631432845074 Energy: -1.273134268401954 Energy: -1.6865701166629852 Energy: -1.7307880331772132 Energy: -1.4607042555603125 Energy: -1.6864803168990847 Energy: -1.4841696516639948 Energy: -1.2731342684080238 Energy: -1.686522454252732 Energy: -1.7464629290355294 Energy: -1.187892565037231 Energy: -1.1818623506332897 Energy: -1.1959734623803138 Energy: -1.1805326247619627 Energy: -1.1818623502247785 Energy: -1.1872028738147775 Energy: -1.1884645075655313 Energy: -1.1818623503461363 Energy: -1.1876306827137026 Energy: -1.1888616809431314 Energy: -1.3161128222292509 Energy: -1.2376603929182934 Energy: -0.9270083495305602 Energy: -1.2965971565195993 Energy: -1.2272324351331212 Energy: -0.9473293281065063 Energy: -1.3114897601416384 Energy: -1.2378789664071908 Energy: -0.9270083495507927 Energy: -1.311248191989616 Energy: -1.0269703357548285 Energy: -1.4272879854910536 Energy: -1.4527395544903334 Energy: -1.0269701396803752 Energy: -1.4272389698286636 Energy: -1.4563812400599356 Energy: -1.0269703970703192 Energy: -1.3511469907165972 Energy: -1.4245835076492332 Energy: -1.0269704052931479 Energy: -1.173515296194836 Energy: -1.6282457954754375 Energy: -1.7323148739938332 Energy: -1.2825272791284423 Energy: -1.6282457614636145 Energy: -1.7323148747178232 Energy: -1.0965826657278201 Energy: -1.6282457526886616 Energy: -1.732314875328585 Energy: -1.2824970141714767 Energy: -1.248838336485196 Energy: -1.2404984599805216 Energy: -1.8967443430023707 Energy: -1.0289344303698291 Energy: -1.2405005848442223 Energy: -1.8307086920474591 Energy: -1.3224857181898706 Energy: -1.240500590911267 Energy: -1.9007903677367193 Energy: -1.028351160954195 Energy: -0.7696311193068317 Energy: -1.168765815668982 Energy: -1.1925213602949354 Energy: -0.8787350548871625 Energy: -0.9428584394231985 Energy: -1.1925199764001906 Energy: -0.7672193286528236 Energy: -1.2609139228927013 Energy: -1.1925207587888356 Energy: -0.7536104692721682 Energy: -1.1712881888201245 Energy: -1.166760137686115 Energy: -1.8062083184549258 Energy: -1.170947381428988 Energy: -1.164362350743803 Energy: -1.8075106447179476 Energy: -1.1721675112617316 Energy: -1.1702952202520875 Energy: -1.7957769926928409 Energy: -1.171177436698653 Energy: -1.1384193842823822 Energy: -1.2774239447335143 Energy: -1.0171473887841145 Energy: -1.096603751668298 Energy: -1.2774235107443415 Energy: -1.1194812938624163 Energy: -1.0597643511966162 Energy: -1.2774238956977126 Energy: -1.0171473885576217 Energy: -1.0942624213276662 Energy: -1.5017726656558663 Energy: -1.2195533689105889 Energy: -1.2078493364051157 Energy: -1.4949851609929605 Energy: -1.2393134297234083 Energy: -1.2066432182621945 Energy: -1.4953262005452646 Energy: -1.2387734289895236 Energy: -1.2066679083703908 Energy: -1.5021325325240684 Energy: -1.1553686242129668 Energy: -1.202659502750502 Energy: -1.0776179120281788 Energy: -1.1553702681246347 Energy: -1.202632702349598 Energy: -1.0769800715968052 Energy: -1.1553694232596727 Energy: -1.202620401790132 Energy: -1.0788960175510869 Energy: -1.1553690876050144 Energy: -1.1634259356860894 Energy: -1.137100349547389 Energy: -0.775293929242025 Energy: -1.1633091178623576 Energy: -1.059547224465772 Energy: -0.7806025009905867 Energy: -1.1634269185882207 Energy: -1.059135173151127 Energy: -0.7652654204963596 Energy: -1.1615593433968117 Energy: -0.8812512263670346 Energy: -1.948228708231412 Energy: -1.1581664560892178 Energy: -0.8829631601450265 Energy: -1.895490477582456 Energy: -1.1748990529099066 Energy: -0.8815503667392753 Energy: -1.8815985990051833 Energy: -1.1794309212049268 Energy: -0.8825771755467777 Energy: -1.4071313285507325 Energy: -1.1277261622534591 Energy: -1.0148475239465777 Energy: -1.4071772657510262 Energy: -0.9631092175423032 Energy: -1.0397799491018178 Energy: -1.4072359290101726 Energy: -1.127770776908894 Energy: -1.014807988881747 Energy: -1.8220188832255022 Energy: -1.5722765331748305 Energy: -1.0410280683874704 Energy: -0.9181490123966168 Energy: -1.5954497443468232 Energy: -1.041361691984522 Energy: -0.9181490418601517 Energy: -1.5507160988997455 Energy: -1.0404848555428454 Energy: -0.9181490015669681 Energy: -1.536194603380821 Energy: -1.0529750541422531 Energy: -0.9903240082765328 Energy: -1.3443700997375143 Energy: -1.0528432707391402 Energy: -0.9903240084888998 Energy: -1.344370100736555 Energy: -1.0529091774252592 Energy: -0.9903240080480167 Energy: -1.3443700993694678 Energy: -1.0529398495227391 Energy: -1.1338397737257309 Energy: -1.209540983812031 Energy: -1.3020161717323229 Energy: -1.1338427094911288 Energy: -1.0857147985889004 Energy: -1.0555363882372024 Energy: -1.1338403310941167 Energy: -1.20954098289186 Energy: -1.3783648739806067 Energy: -1.1338412083893874 Energy: -1.3733808505973364 Energy: -1.3853521260175825 Energy: -0.899904465734132 Energy: -1.3735394847496512 Energy: -1.3853522689994109 Energy: -0.8998907649191671 Energy: -1.3748021242821067 Energy: -1.385352315735815 Energy: -0.8998925791688984 Energy: -1.3737990654552692 Energy: -1.1603782022002629 Energy: -1.5836670326156015 Energy: -1.0088060697483836 Energy: -1.1602900033873658 Energy: -1.5029316494464895 Energy: -0.968859872970063 Energy: -1.1352879255543804 Energy: -1.5872385934638384 Energy: -1.00880605344222 Energy: -1.1357021918524683 Energy: -1.0893918780400997 Energy: -1.1206582804543082 Energy: -0.9937763299855183 Energy: -1.0893918811019287 Energy: -1.1206582805554337 Energy: -0.9937763636615929 Energy: -1.0893918780057412 Energy: -1.1206582803936476 Energy: -0.9937762739463519 Energy: -1.0893918798440234 Energy: -1.4385536290220193 Energy: -1.1104475844561028 Energy: -0.931869166168327 Energy: -1.0660226971775248 Energy: -1.1104475852670554 Energy: -0.9318691662451736 Energy: -1.4385505112940689 Energy: -1.1104475840253358 Energy: -0.9318691662208947 Energy: -1.066022685654198 minimum gb energy = -2.435639748447104 eV minimum distance = 2.23725138031507 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: -1.2507328375754074 Energy: -0.8144245091220323 Energy: -0.7242578861663793 Energy: -1.2507328241417723 Energy: -1.0113876067284524 Energy: -0.7172806169489514 Energy: -1.2507328497808285 Energy: -0.7059419520576807 Energy: -0.7222007062548355 Energy: -1.2507328278301015 Energy: -0.6970500030211016 Energy: -1.957287876738255 Energy: -1.627599045718921 Energy: -0.712455809362512 Energy: -1.9572878767500486 Energy: -1.6275990460968537 Energy: -0.6976639801713217 Energy: -1.9572878767338324 Energy: -1.6275990463871384 Energy: -0.6972179395511654 Energy: -1.445471187341247 Energy: -0.7577964728961238 Energy: -1.9385732839796141 Energy: -1.4448830168118827 Energy: -0.7577964728968609 Energy: -1.938573281737615 Energy: -1.4422666471131356 Energy: -0.7577964728968609 Energy: -1.938573277051717 Energy: -1.4418050579191897 Energy: -0.7775214568382124 Energy: -1.2570273353808843 Energy: -0.9127172130660847 Energy: -0.7775244280124085 Energy: -1.2500203557531724 Energy: -0.8888958035790274 Energy: -0.7775228597881555 Energy: -1.254110024486166 Energy: -0.8888474446906081 Energy: -0.7775234229000128 Energy: -1.5635082009135555 Energy: -1.6900964834602263 Energy: -0.8114423708056638 Energy: -1.5635082222955068 Energy: -1.7490236397858814 Energy: -0.7911484768770242 Energy: -1.5635082028217813 Energy: -1.767416533987602 Energy: -0.8114214959672471 Energy: -1.5635081889711469 Energy: -1.717936150545846 Energy: -0.7187127028310503 Energy: -1.824800911674042 Energy: -1.7179340413527793 Energy: -0.8053365366339917 Energy: -1.8248009117713395 Energy: -1.717934072698956 Energy: -0.6173219222183112 Energy: -1.8248009116335684 Energy: -1.717933988688109 Energy: -0.7413253705989293 Energy: -1.8521590747425933 Energy: -0.7772763691794013 Energy: -0.7413253704235658 Energy: -1.8528165575302171 Energy: -0.7772763691786642 Energy: -0.7413253706865777 Energy: -1.853359437974853 Energy: -0.7772763691786642 Energy: -0.7413253695070118 Energy: -1.7509088732070894 Energy: -1.185541346094464 Energy: 0.5246336298558287 Energy: -1.7509088730744107 Energy: -1.80957991270722 Energy: 0.524633635624062 Energy: -1.7509088727723325 Energy: -1.7360903689591025 Energy: 0.5246336323696851 Energy: -1.750908872816559 Energy: 0.5734171498974232 Energy: -1.6676754079717826 Energy: -1.1965742718232832 Energy: 0.573417050143128 Energy: -1.6676754079658858 Energy: -1.1365278196614914 Energy: 0.5734170941684148 Energy: -1.66767540801822 Energy: -1.1937056370395187 Energy: 0.5734171067201399 Energy: -0.7522145663655097 Energy: -0.8825740335985823 Energy: -0.7704159386383138 Energy: -0.752214557616298 Energy: -1.0400194491882062 Energy: -0.6234825442526887 Energy: -0.7522145633262999 Energy: -1.1166027471025406 Energy: -0.8914053202374739 Energy: -0.7522145741686831 Energy: -1.2639133920752168 Energy: -1.3113464884536683 Energy: -1.2644932758840397 Energy: -1.1989607616653737 Energy: -1.3113464884544055 Energy: -1.2644919269721238 Energy: -1.3323374865774058 Energy: -1.3113464884544055 Energy: -1.2644975573108412 Energy: -1.3830627085997726 Energy: -0.6250615179641378 Energy: -1.606415773298587 Energy: -1.5089416563708482 Energy: -0.6238588752603759 Energy: -1.6064157733029427 Energy: -1.5089416583903095 Energy: -0.6417526470860443 Energy: -1.6064157733147364 Energy: -1.5089416569698448 Energy: -0.6517528376873903 Energy: -1.6964690579950081 Energy: -0.7682704191643889 Energy: -1.416661688949091 Energy: -1.4567294030246556 Energy: -0.7681306323885279 Energy: -1.4157579831783993 Energy: -1.440336912789355 Energy: -0.7667721440161841 Energy: -1.416803348898505 Energy: -1.6967790632457502 Energy: -1.5208833140356226 Energy: -1.4414936351602508 Energy: -0.9436142594177479 Energy: -1.5258330828874787 Energy: -1.4414936351521428 Energy: -0.9064871112043341 Energy: -1.5320563413220882 Energy: -1.4414936351720444 Energy: -0.8800076019281322 Energy: -1.610747854278445 minimum gb energy = -1.9572878767500486 eV minimum distance = 2.26068211573351 Angstroms sigma value = 33