Model name: model_name=EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_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=3.6583663821220402 cohesive_energy=4.00235933929048 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 Max. denominator: max_denominator=8 Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[1.0231756332985438e-19, 1.94278336462206e-19, 2.53892124660078e-19, 3.08872418032422e-19, 3.63783817809504e-19, 4.1530501182904196e-19, 4.600457943334919e-19, 4.973733055524239e-19, 5.2764643305185395e-19, 5.51695104328194e-19, 5.70910008699756e-19, 5.864094654570719e-19, 5.989865520339719e-19, 6.09226062901866e-19, 6.17570198811738e-19, 6.243073515577079e-19, 6.29621771452686e-19, 6.336688696301699e-19, 6.36596046340488e-19, 6.38606778016158e-19, 6.39915756326136e-19, 6.4069441417026e-19, 6.410789365624199e-19, 6.41197497633336e-19, 6.41043688676472e-19, 6.404861312078399e-19, 6.39375822800478e-19, 6.375269109648419e-19, 6.34737521445048e-19, 6.308922975234479e-19, 6.25996045729944e-19, 6.200631856542419e-19, 6.13082502059904e-19, 6.04858529397582e-19, 5.9496028215273e-19, 5.828286006800819e-19, 5.67553448651526e-19, 5.471305030979279e-19, 5.17938844826448e-19, 4.75208793997668e-19, 4.1415304682919595e-19, 3.32885841422814e-19, 2.31767667521172e-19, 1.152807744755484e-19, -8.66155914460008e-21, -1.542612513277782e-19, -3.4849584836787596e-19, -6.2096360892255e-19, -1.046235761591706e-18, -1.7620738620731997e-18, -2.9885080318675195e-18, -5.1356650479226195e-18] 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: 0.01705156844649195 Energy: -0.7867778982004102 Energy: -0.8337017699959774 Energy: -0.7128883980861555 Energy: 0.01798359815672509 Energy: 0.017714623030780422 Energy: -0.6197890920542989 Energy: -0.7779663464210085 Energy: -0.7046131660591523 Energy: 0.017964575582982766 Energy: -0.9301509275967592 Energy: -1.2317186125000281 Energy: -1.2207539937448648 Energy: -0.8813711640782405 Energy: -1.1432414586493855 Energy: -0.9008638148743091 Energy: -1.0477012059004944 Energy: -0.813891158619646 Energy: -0.8819220822010021 Energy: -1.0179093852774992 Energy: -1.3494326636630036 Energy: -0.9273190193271861 Energy: 0.0200776152177534 Energy: -1.027651076407857 Energy: -0.5183847226848539 Energy: -1.3450546124577407 Energy: -1.016283311876005 Energy: 0.021359475984041414 Energy: -0.7830756931616792 Energy: -0.6500730308298143 Energy: -0.8624193869682514 Energy: 0.018058221972340457 Energy: -1.0207848211215018 Energy: -0.729143808295997 Energy: -0.7076001252669858 Energy: -0.9022625202987289 Energy: 0.01815473914561079 Energy: -1.000092274456335 Energy: -0.730448820702128 Energy: -0.7611210029789313 Energy: -0.8971952529647539 Energy: -0.6921882985081016 Energy: -0.7337319419945372 Energy: -1.0184411071370307 Energy: 0.017818666298675737 Energy: -0.8298393123656036 Energy: -0.8104103349853403 Energy: -0.8856463122068027 Energy: -1.0153837954139953 Energy: -0.73347383424187 Energy: -1.2478727889258978 Energy: -0.6932723410663202 Energy: -1.0178110178784838 Energy: 0.02036295684293405 Energy: -0.937179244774926 Energy: -0.8842539417186177 Energy: -1.1617429435405466 Energy: -1.0182080349525615 Energy: 0.02031070154947449 Energy: -1.0139877037423954 Energy: -0.9238549635243888 Energy: -0.7379549701538137 Energy: -0.8752557919201196 Energy: -1.3472069175599337 Energy: -1.0209326370567695 Energy: -0.914160286547723 Energy: -1.1233806642707729 Energy: -0.8763879482029696 Energy: -1.217307118633621 Energy: -1.024919567578822 minimum gb energy = -1.3494326636630036 eV minimum distance = 2.34677369018079 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: -3.070412042363812 Energy: -3.7313321700525512 Energy: -2.546250541308156 Energy: -5.386922671810944 Energy: -4.145705136375539 Energy: -2.301799593536704 Energy: -5.061945967537837 Energy: -5.664256716307232 Energy: -3.8472969831796933 Energy: -5.596390527689002 Energy: -2.078640780941308 Energy: -2.3855492287729914 Energy: -2.7283635524311975 Energy: -5.420927117925462 Energy: -5.452909183985769 Energy: -4.345210071060228 Energy: -3.850170856717372 Energy: -2.190664419828468 Energy: -3.189551892766623 Energy: -2.2650613209638606 Energy: -3.0002665403051396 Energy: -3.022978655085909 Energy: -4.395403397053113 Energy: -4.85866617447101 Energy: -5.359451193039117 Energy: -5.642412976044605 Energy: -2.951965689466056 Energy: -3.957664114259967 Energy: -5.4301856832013575 Energy: -3.2421860139320455 Energy: -4.021925411665963 Energy: -2.689654453224397 Energy: -3.0342727269387972 Energy: -5.18770198735946 Energy: -4.848994587765638 Energy: -3.7421042502294144 Energy: -2.574983476324513 Energy: -2.784278672576549 Energy: -2.401528888199389 Energy: -3.9308690744122385 Energy: -3.561753362976509 Energy: -1.9803955330095317 Energy: -3.307967344322639 Energy: -4.096593192747575 Energy: -3.6763223090580883 Energy: -3.613728908640083 Energy: -4.5472507007270435 Energy: -3.2388643818967537 Energy: -4.384116170290998 Energy: -3.10422204217025 Energy: -2.4094477388177276 Energy: -2.490672780554845 Energy: -2.457651385819804 Energy: -4.575540115668914 Energy: -2.3860686700538483 Energy: -2.5964866953044776 Energy: -2.733923047348954 Energy: -3.4873475547250905 Energy: -2.4053714645766218 Energy: -3.040465977586794 Energy: -2.9249025042262704 Energy: -2.564849476864492 Energy: -2.7776728936045094 Energy: -2.4332509908276085 Energy: -4.73530041530291 Energy: -2.2757182209580273 Energy: -3.8309224421613584 Energy: -2.0887836147497056 Energy: -2.6335039546483547 Energy: -2.8359729959100557 Energy: -2.352684817858273 Energy: -2.914361738000414 Energy: -4.655216327846936 Energy: -3.769961033047211 Energy: -3.241981434841318 Energy: -2.3275417448156794 Energy: -4.533543203143425 Energy: -2.8258744047590114 Energy: -3.685778449431144 Energy: -2.689676398925919 Energy: -3.561604783790537 Energy: -2.889487784012505 Energy: -3.449566108473876 Energy: -2.9570743111378484 Energy: -3.353548880703296 Energy: -2.267260508347298 Energy: -4.568303877101464 Energy: -3.543203048318244 Energy: -2.2673730023326266 Energy: -2.669150758554549 Energy: -2.7321255929971175 Energy: -3.294496747777583 Energy: -3.0726592731517575 Energy: -3.118089848833961 Energy: -2.6675838640887757 Energy: -2.9187462438064573 Energy: -2.9949758848732047 Energy: -2.516009611098872 Energy: -3.5516147333445067 Energy: -2.260551652873769 Energy: -2.6289446604629396 Energy: -3.1372959094903057 Energy: -2.8456234460554106 Energy: -2.1436554053401755 Energy: -3.630434404955624 Energy: -2.4033582908582476 Energy: -2.9896853800000525 Energy: -4.196766890466487 Energy: -2.4663937760557637 Energy: -3.942449404147538 Energy: -4.849065041471147 Energy: -4.069525209227059 Energy: -3.0763181030305042 Energy: -3.1736679629340765 Energy: -2.9206478269284624 Energy: -2.5033149214832515 Energy: -2.8093747645145624 Energy: -3.6540104364616552 Energy: -2.8603611308390082 Energy: -3.3238856247463113 Energy: -3.459872260153141 Energy: -3.5484145392312434 Energy: -4.00084940128194 Energy: -2.8626687132070985 Energy: -4.752445610308808 Energy: -3.030209146196288 Energy: -3.470129912760364 Energy: -3.511888419838796 Energy: -2.7535372153821536 Energy: -4.12780706640532 Energy: -3.951827413061738 Energy: -2.169362648932755 Energy: -4.557765706136498 Energy: -4.668288736997623 Energy: -3.323238613651548 Energy: -3.4652644342675574 Energy: -3.32309466390184 Energy: -3.2108820656455017 Energy: -3.9372900587574056 Energy: -2.637797959060414 Energy: -2.4630413812957537 Energy: -4.6250571968648915 Energy: -5.273071718294479 Energy: -5.093687342341212 Energy: -3.190302192492882 Energy: -2.277327880824224 Energy: -4.977235552966935 Energy: -4.377578512945011 Energy: -3.3818173792920763 Energy: -3.7842048914767727 Energy: -4.598471179726592 Energy: -2.8873915516705626 Energy: -2.922861878344573 Energy: -3.99787343248189 Energy: -2.5339306281632448 Energy: -3.1162178112287866 Energy: -2.354359730340816 Energy: -3.66307862913994 Energy: -4.27893201846316 Energy: -5.066749013405416 Energy: -3.909026547179049 Energy: -2.246102162213995 Energy: -3.392098387677753 Energy: -2.9949459591015253 Energy: -3.6678145846725325 Energy: -3.4867318421149007 Energy: -2.4811233188826813 Energy: -1.9466710439703625 Energy: -3.423913965799388 Energy: -5.054332237485514 Energy: -3.243568231052615 Energy: -2.54968327278802 Energy: -2.811724777739233 Energy: -2.731308810172919 Energy: -3.9367394411871195 Energy: -2.7268325109462865 Energy: -4.047848223848676 Energy: -2.5982511915508537 Energy: -3.356228872129241 Energy: -5.624358167942166 Energy: -3.6013017403721372 Energy: -2.5889219976042126 Energy: -2.8378433649114796 Energy: -3.5825380253151384 Energy: -4.5717578624176065 Energy: -4.651012402708609 Energy: -2.322257702727886 Energy: -4.378439147165317 Energy: -2.9573428220493563 Energy: -4.704884279489502 Energy: -3.52153036546082 Energy: -2.2100895647613217 Energy: -4.509685595418728 Energy: -2.7106763366511673 Energy: -3.9203616894017013 Energy: -3.25230602705716 Energy: -2.4218532560907184 Energy: -3.0779873058931 Energy: -2.606370743299321 Energy: -3.6883758593262326 Energy: -3.388735271900906 Energy: -2.183753924624654 Energy: -2.0319022025948867 Energy: -4.04759656686931 Energy: -2.620843098061056 Energy: -3.2819586781181367 Energy: -2.423297683150379 Energy: -2.0467512245088555 Energy: -3.2144517044257097 Energy: -4.072140632196106 Energy: -2.8939905049892403 Energy: -2.868422264409282 Energy: -3.8381254590033373 Energy: -2.764559212018928 Energy: -4.210606638011315 Energy: -2.4784367719477185 Energy: -2.897430304353065 Energy: -2.8851323640431352 Energy: -3.9706337350351406 Energy: -2.449007525454125 Energy: -3.399843570483872 Energy: -2.850507061226774 Energy: -3.5152421831743617 Energy: -3.82644504145171 Energy: -2.4275484178389113 Energy: -2.382602813510999 Energy: -2.99415432512192 Energy: -4.374900215207973 Energy: -2.7150697279587224 Energy: -3.878694582010002 Energy: -2.7795636215674295 Energy: -2.907256009075746 Energy: -4.774758776226644 Energy: -2.419375841692375 Energy: -2.084046050179031 Energy: -4.154542837149982 Energy: -2.764879488415951 Energy: -3.0274119607299164 Energy: -2.5496445620450454 Energy: -3.765905495104914 Energy: -2.1520823307696317 Energy: -2.6682507207995294 Energy: -3.0704403406905296 Energy: -3.163690080694159 Energy: -2.3948834299011725 Energy: -2.597985657589808 Energy: -3.9368654094604794 Energy: -2.619633613565171 Energy: -2.888123915456287 Energy: -2.2184938719006295 Energy: -3.5723535444475227 Energy: -2.0783105432172575 Energy: -2.919313717879746 Energy: -2.1086683997116307 Energy: -2.9240801556651426 Energy: -4.817440832051444 Energy: -4.946667193878391 Energy: -2.4388917103258603 Energy: -2.6843528616066394 Energy: -4.078968294613047 Energy: -3.322444480996722 Energy: -2.7292233008798967 Energy: -3.297835546779511 Energy: -2.8950494733840655 Energy: -3.829630669679526 Energy: -3.5528274217649427 Energy: -2.9018672884845875 Energy: -3.113467763280774 Energy: -1.7487282346772473 Energy: -3.6034896289953684 Energy: -4.200518724784548 Energy: -2.6811858281189482 Energy: -3.5269326062328075 Energy: -2.136156747904127 Energy: -3.0621195242005657 Energy: -4.315314179948519 Energy: -5.3449865712524325 Energy: -2.8183699523622994 Energy: -2.433214297548345 Energy: -2.1305243238482383 Energy: -2.4622443014885116 Energy: -4.498418500389561 Energy: -2.9271041526016868 Energy: -5.367681787614888 Energy: -4.13748915648329 Energy: -3.204639161193361 Energy: -5.8477111771099635 Energy: -3.347866502441741 Energy: -5.355051502749523 Energy: -4.018418201761114 minimum gb energy = -5.8477111771099635 eV minimum distance = 2.29971446551427 Angstroms sigma value = 75 ======================================== theta = 34.04773236999154 ======================================== Energy: -1.8027480892087655 Energy: -1.8715580574261657 Energy: -1.6085540535009137 Energy: -1.2913725361821466 Energy: -2.4448542737965573 Energy: -1.845234733763684 Energy: -1.9508244288023275 Energy: -3.119967257191888 Energy: -1.4499436623269926 Energy: -1.5225254272516144 Energy: -3.113047046529124 Energy: -1.1026859178428927 Energy: -1.9495001017194764 Energy: -1.713350291134713 Energy: -4.129796083131285 Energy: -3.462271847488991 Energy: -1.6820013392821889 Energy: -1.4893104673056665 Energy: -1.6957319368617692 Energy: -1.9373895607612606 Energy: -1.2735165889752293 Energy: -1.3793075087229278 Energy: -1.2019343748117424 Energy: -1.7922657721517532 Energy: -1.5498660296495568 Energy: -1.5487916118108012 Energy: -1.4995888885330497 Energy: -1.4311937859238095 Energy: -1.3712876137520653 Energy: -1.3851462421363665 Energy: -2.804407612661964 Energy: -1.6833285827069928 Energy: -1.2315218008781628 Energy: -1.7778346978840136 Energy: -1.5151934768724844 Energy: -1.8399007408129893 Energy: -2.5977142852497472 Energy: -1.4281156216055901 Energy: -1.2708736323371854 Energy: -3.4477350148071255 Energy: -1.4704935735713613 Energy: -3.294234995153098 Energy: -1.732624377253763 Energy: -1.0223285244587894 Energy: -1.4086116454987923 Energy: -1.3060563390212334 Energy: -1.718610721431402 Energy: -1.425544975396714 Energy: -1.432186455987615 Energy: -1.180200644454201 Energy: -1.2388624590030524 Energy: -4.787533372397581 Energy: -1.2262311140291546 Energy: -3.6584389016932337 Energy: -1.4064260948172906 Energy: -1.362024081080241 Energy: -1.3001973755315115 Energy: -1.4874721136736049 Energy: -1.4529501733103138 Energy: -1.6083456960902547 Energy: -1.9726290163834466 Energy: -1.6115041781873956 Energy: -1.0159775710743868 Energy: -3.8039412102845143 Energy: -1.2813008266605994 Energy: -2.0998119819471137 Energy: -2.0020867259242157 Energy: -1.5708338896207887 Energy: -1.8944999165861878 Energy: -3.3018831080676403 Energy: -1.9109742806583858 Energy: -1.2332822231411638 Energy: -1.5340851321177973 Energy: -2.653709931223436 Energy: -1.394697516921375 Energy: -1.7067941948561547 Energy: -1.4967423303839715 Energy: -1.6819371322932155 Energy: -1.1427581023789686 Energy: -2.0255585801040037 Energy: -3.9896200995738167 Energy: -2.0824257394278844 Energy: -1.2166160364945227 Energy: -1.5046798341311554 Energy: -2.12968246032523 Energy: -3.1882650573731324 Energy: -2.1497092317597857 Energy: -1.6252095079768372 Energy: -1.9025071178931074 Energy: -1.1105166864009757 Energy: -1.6813605464582713 Energy: -1.3827830056032453 Energy: -1.2432328747594383 Energy: -1.4238586582947845 Energy: -1.5033360200494374 Energy: -1.3288147830388164 Energy: -1.2179904964625485 Energy: -4.175889827441947 Energy: -1.5587999834952242 Energy: -1.252498196647603 Energy: -1.457031310458086 Energy: -1.2938560904329437 Energy: -0.9789542958751076 Energy: -1.3218370891322417 Energy: -1.4771136394808873 Energy: -1.54750936063932 Energy: -1.7217896319011048 Energy: -1.1270589853273403 Energy: -1.7984324632965407 Energy: -1.3868618644422546 Energy: -1.1862387043837352 Energy: -2.2732724654977408 Energy: -1.5052973247003587 Energy: -1.192409645339131 Energy: -1.1988948989014023 Energy: -3.1474848955233914 Energy: -4.088602644180425 Energy: -2.63652652254428 Energy: -1.189006140178282 Energy: -1.0945977748132367 Energy: -1.2229512421198185 Energy: -1.703107153964531 Energy: -1.2284508611744607 Energy: -1.4011569319486765 Energy: -1.717010339579789 Energy: -1.446886785951406 Energy: -1.4274902567742838 Energy: -1.86734017806495 Energy: -1.4335935502280652 Energy: -1.73352339390946 Energy: -2.917128696243657 Energy: -5.007187282539888 Energy: -1.3864537217575361 Energy: -2.691552503786263 Energy: -1.085644576634801 Energy: -1.610218753735188 Energy: -1.5610993973923002 Energy: -1.3814618334805093 Energy: -3.2605599412513144 Energy: -1.3701875244591177 Energy: -1.7780026130548316 Energy: -3.091343566516272 Energy: -0.955527319414716 Energy: -1.3599609353758744 Energy: -1.436624116845246 Energy: -3.0864302747508137 Energy: -1.4392207399641002 Energy: -1.1298445577877956 Energy: -1.976540863844606 Energy: -2.0042599569886503 Energy: -1.411863581473341 Energy: -1.3545550033656217 Energy: -5.05797486710261 Energy: -1.4679297895120411 Energy: -1.3803707430563747 Energy: -1.368905724340622 Energy: -2.2072747447998213 Energy: -1.9777418286358783 Energy: -1.3348766254258067 Energy: -2.0701213124745173 Energy: -1.6169875595433596 Energy: -3.540831041742765 Energy: -3.8175626160027507 Energy: -1.1208764726672296 Energy: -1.3152029760519586 Energy: -1.2026745028167998 Energy: -2.818219769416343 Energy: -2.782334633209565 Energy: -1.7769384409126834 Energy: -1.2157422510995124 Energy: -1.5836234893752177 Energy: -2.331389085807059 Energy: -1.9225565877656428 Energy: -1.2627810383695843 Energy: -1.5838530163993898 Energy: -1.2730958828401886 Energy: -1.9685782534155982 Energy: -2.190325680049552 Energy: -1.5050111413398395 Energy: -1.2666643732834402 Energy: -1.876772211770837 Energy: -3.2735428306522536 Energy: -1.4175521271491904 Energy: -1.195036960588306 Energy: -2.254073745029263 Energy: -1.3803820562038407 Energy: -3.23504572494863 Energy: -2.5508656259555305 Energy: -1.634091961718352 Energy: -2.161508436470017 Energy: -1.419447673415286 Energy: -1.329505384428666 Energy: -1.528416295496401 Energy: -1.4092984262261814 Energy: -1.3800385194822953 Energy: -1.2619505187606341 Energy: -1.210723455975154 Energy: -1.433810252912744 Energy: -1.3323683935313406 Energy: -1.2948284428180474 Energy: -1.6474311425011576 Energy: -1.2085447211516218 Energy: -1.511987751789444 Energy: -4.228178610782925 Energy: -1.2536536565840495 Energy: -1.5319389307713347 Energy: -1.2466065390560512 Energy: -1.1542477038971253 Energy: -3.2455821090102552 Energy: -0.9812428841989649 Energy: -1.052464758794273 Energy: -3.5855165738098522 Energy: -1.7640437441125767 Energy: -1.140672634793996 Energy: -1.3584152110103833 Energy: -1.130685435205273 Energy: -1.3733979631737476 Energy: -3.338242656624669 Energy: -1.4360112729975294 Energy: -2.1760993622855755 Energy: -2.4024452670663754 Energy: -1.4344734933162362 Energy: -2.764533569914478 Energy: -2.0868704257039705 Energy: -1.9917264432566677 Energy: -2.237782157540707 Energy: -1.7844084934918294 Energy: -1.7513293515976995 Energy: -1.345433247628393 Energy: -1.9518415795066526 Energy: -1.4267300054761578 Energy: -2.348445621748485 Energy: -4.08969081515485 Energy: -0.9108336551711458 Energy: -1.3989317623688824 Energy: -2.726781015827714 Energy: -1.2787825529234806 Energy: -3.8521668162007843 Energy: -1.2039387660493814 Energy: -1.6085434350137224 Energy: -1.3617385086020939 Energy: -1.3402570408396717 Energy: -1.433967870428835 Energy: -1.424437786247763 Energy: -1.1474911956899028 Energy: -1.253244158032253 Energy: -1.4689649702230998 Energy: -1.2156187676124208 Energy: -1.6336943956222727 Energy: -2.538995405504113 Energy: -1.285416461485132 Energy: -2.7261643163890765 Energy: -1.1697015776153454 Energy: -2.7032453045321625 Energy: -3.9092287616473675 Energy: -1.292373349746331 Energy: -1.4772079126340563 Energy: -1.1782510562946988 Energy: -2.2308778716546422 Energy: -2.957908282658775 Energy: -2.2356037227971735 Energy: -1.2104837746319566 Energy: -1.7420349747162045 Energy: -2.132250170272513 Energy: -2.065797467231335 Energy: -1.3492419671745675 Energy: -1.2461592081843604 Energy: -1.4770292705654315 Energy: -1.6893829102189286 Energy: -2.0553770016171513 Energy: -1.1201724010653413 Energy: -2.2739798210469475 Energy: -1.6881550981586435 Energy: -2.195574327258408 Energy: -1.9103790951939454 Energy: -2.9085450696324497 Energy: -1.8929850185650918 Energy: -1.5393783720825622 Energy: -1.558008762593376 Energy: -3.135884163895624 Energy: -2.276691673269434 Energy: -2.351040191859517 Energy: -1.487747093934643 Energy: -1.8017437568647532 Energy: -1.4001380510589143 Energy: -2.8824225482793264 Energy: -1.4146828976028358 Energy: -1.3776959060306908 Energy: -4.239714802056089 Energy: -1.1389131901792522 Energy: -2.8349574778936475 Energy: -2.45570209522288 Energy: -1.3958435919801226 Energy: -1.4061426305345504 Energy: -1.526362125673632 Energy: -1.3707370895717135 Energy: -1.2180926270057577 Energy: -4.224197058814696 Energy: -1.704322461909915 Energy: -1.5101155381046072 Energy: -3.82383259750418 Energy: -1.414738896317097 Energy: -4.019182745858486 Energy: -1.3875276569343369 Energy: -1.5388176896489225 Energy: -1.5560014679051763 Energy: -1.1677339975660566 Energy: -1.4660167499926944 Energy: -1.3365258100439483 Energy: -3.4769002032363443 Energy: -1.3902558391190347 Energy: -2.2983475127015076 Energy: -1.1455474850990588 Energy: -1.420486837965625 Energy: -2.5657647670662564 Energy: -1.6964019746082162 Energy: -1.4178092873910977 Energy: -1.2954370359715066 Energy: -1.1790521374942262 Energy: -1.3654084232386055 Energy: -4.118793459580817 Energy: -2.408878198800286 Energy: -1.8236658094466238 Energy: -2.355784341564836 Energy: -1.5338558764264465 Energy: -1.396742843267208 Energy: -1.2398981182492714 Energy: -1.3056503810016284 Energy: -1.2849691249815989 Energy: -1.427569781248805 Energy: -1.3138844860172454 Energy: -3.718713860350049 Energy: -1.4325873737304162 Energy: -1.146750312411355 Energy: -1.2518770548018001 Energy: -1.15962979529 Energy: -4.361080891403181 Energy: -1.478281141513733 Energy: -1.4271478097845118 Energy: -1.5943917063408428 Energy: -1.3430534729695944 Energy: -1.0700975192366147 Energy: -1.453107064097039 Energy: -3.2440804630094804 Energy: -1.301250536752882 Energy: -1.2993825685856122 Energy: -1.2202228737963905 Energy: -1.2794972007838166 Energy: -1.6109602938098062 Energy: -1.4813451311138597 Energy: -1.8081855972091099 Energy: -2.8411957475452594 Energy: -1.4167093527138854 Energy: -1.8958273017418676 Energy: -1.341461602424847 Energy: -1.740443246841286 Energy: -1.4652972853762534 Energy: -0.901350417619565 Energy: -3.616632175102634 Energy: -2.054183048548366 Energy: -2.453645730342202 Energy: -2.5292288275031867 Energy: -1.390129946091595 Energy: -3.1833163847610333 Energy: -1.2939394730299252 Energy: -1.4927570228781437 Energy: -1.494300130123889 Energy: -2.0105935299067053 Energy: -1.1698992097451082 Energy: -3.023283296824135 Energy: -1.2408969830143062 Energy: -1.8866839743062558 Energy: -4.041793840019732 Energy: -1.4259134544500949 Energy: -2.42543980488573 Energy: -1.4230331937461977 Energy: -2.1136209958221217 Energy: -4.8685036319812935 Energy: -1.3268995745254 Energy: -2.774922517508873 Energy: -1.3502392763866813 Energy: -1.036540656484376 Energy: -2.6328958149269415 Energy: -1.387725889019818 Energy: -1.3766441564325629 Energy: -1.459751487822668 Energy: -1.55423599717144 Energy: -4.233751690811158 Energy: -1.556043339574705 Energy: -3.173788258291428 Energy: -1.6272830823062463 Energy: -1.521878025112848 Energy: -1.1587582671531806 Energy: -1.6260446624462381 Energy: -1.30845623906007 Energy: -1.4014148386191756 Energy: -1.2336153434377586 Energy: -1.1574782877800318 Energy: -1.5037399234777735 Energy: -1.436402924970347 Energy: -1.9863292145604317 Energy: -2.0272694406341776 Energy: -2.812063388342126 Energy: -1.3037482703023389 Energy: -2.0676224207942395 Energy: -1.1781970431299127 Energy: -1.4820919850675138 Energy: -1.3219164730107147 Energy: -1.5141125612427733 Energy: -1.4628173746229405 Energy: -1.7956547131550988 Energy: -1.75549721454431 Energy: -1.2079013284726934 Energy: -1.780894690546519 Energy: -1.610590730778388 Energy: -1.5640186921887163 Energy: -1.9598488448862068 Energy: -1.418713805229571 Energy: -1.377569162936591 Energy: -1.5862901212779916 Energy: -1.9372238340833232 Energy: -1.3230437689999668 Energy: -3.492878484041039 Energy: -4.071463319663798 Energy: -1.3027710583863514 Energy: -2.490633491518024 Energy: -3.291280063243551 Energy: -1.3387630841414813 Energy: -2.9074889388952947 Energy: -1.2240216352669875 Energy: -1.3293748426767211 Energy: -1.8029053426280777 Energy: -1.192256408681688 Energy: -1.3742561200031267 Energy: -3.163067488779203 Energy: -1.4185443132779096 Energy: -1.6948161538262565 Energy: -1.478066679571322 Energy: -1.6477176988960467 Energy: -1.9548434084078494 Energy: -1.0282390745487497 Energy: -1.3738862062425465 Energy: -3.8108809855923944 Energy: -1.537301351491899 Energy: -1.4061714884899186 Energy: -1.6023275485866475 Energy: -1.1042430576649014 Energy: -1.4242949676545111 Energy: -1.148321858919535 Energy: -3.390645199881779 Energy: -1.373182054068327 Energy: -3.0501317537959283 Energy: -3.342474720098346 Energy: -2.1657113427044363 Energy: -1.0340369842095563 Energy: -1.4426464465020796 Energy: -1.5844729507159492 Energy: -3.299591043928598 Energy: -1.3459885195403867 Energy: -1.1905382369160735 Energy: -1.332108210098258 Energy: -1.6042247241217298 Energy: -2.4339912984116974 Energy: -1.5734886304092899 Energy: -1.3643143702772746 Energy: -1.5415029406012666 Energy: -2.0834778745684894 Energy: -2.3508121574942913 Energy: -1.54618682240167 Energy: -1.0058702763921232 Energy: -1.6476879431760594 Energy: -4.016727107283413 Energy: -4.838636308262639 Energy: -1.3657286825717834 Energy: -2.0098792504413727 Energy: -1.6149510960366875 Energy: -3.8812929880479685 Energy: -1.6632725613451682 Energy: -1.0878555043095786 Energy: -1.8448947624594478 Energy: -1.3031018144092257 Energy: -1.3018461461855282 Energy: -1.3782686062765819 Energy: -1.2664965440522133 Energy: -1.6728538312848644 Energy: -1.4562344041727244 Energy: -1.138409599064788 Energy: -1.2304985363332934 Energy: -1.435919512760924 Energy: -1.1104683006811769 Energy: -1.4952252726528146 Energy: -1.3963822147928135 Energy: -1.2545279541183247 Energy: -1.563590970648104 Energy: -1.2531056407170273 Energy: -3.2226668132461422 Energy: -1.536469452680306 Energy: -1.4098000310328185 Energy: -3.4150181386698923 Energy: -1.0257758770095187 Energy: -1.6470380370255318 Energy: -2.0762640930537253 Energy: -1.7851865704271574 Energy: -1.2796095779016081 Energy: -3.1075861360448362 Energy: -1.1607211411451928 Energy: -1.6138559651092883 Energy: -2.083409972455391 Energy: -1.9122937629189793 Energy: -1.4686311115328687 Energy: -1.6945544152498555 Energy: -1.3399528184047445 Energy: -1.5769740230055282 Energy: -2.1049322980949126 Energy: -1.2619802128542568 Energy: -1.1647899258075074 Energy: -2.2401622761652784 Energy: -1.624838636649377 Energy: -1.7313739504142072 Energy: -1.3056125828841716 Energy: -1.8219384075007583 Energy: -1.3084094457312112 Energy: -3.9752058424215213 Energy: -1.0240543568173543 Energy: -1.724625838822174 Energy: -3.2790496195809737 Energy: -1.2475023538996877 Energy: -1.8580779624751134 Energy: -1.376025358354471 Energy: -1.6298500290910551 Energy: -1.3193111402831337 Energy: -1.2379407179639947 Energy: -1.4547388743680028 Energy: -1.4466424062927794 Energy: -1.3026766900205329 Energy: -1.5293590984184924 Energy: -1.4220021864408525 Energy: -1.26175411196018 Energy: -1.20962466811821 Energy: -2.3068035368858593 Energy: -1.321902682264688 Energy: -1.7874349581653188 Energy: -1.165167979010593 Energy: -1.9989685573521783 Energy: -5.162000417566053 Energy: -1.1386953764390253 Energy: -3.685607338350969 Energy: -1.3719667731987657 Energy: -3.2337483706507055 Energy: -1.1151457490124135 Energy: -1.582407184028581 Energy: -1.2904957889384194 Energy: -1.2426282844337988 Energy: -2.6211502087870477 Energy: -1.8346344518824438 Energy: -1.4240407526727652 Energy: -1.1669992183909477 Energy: -1.4642767427926715 Energy: -2.550060625131433 Energy: -1.6167222552879807 Energy: -1.0723762762848899 Energy: -2.2960997735249973 Energy: -1.5681333590676518 Energy: -1.5135857020422623 Energy: -2.91888316233372 Energy: -1.6460630207945257 Energy: -1.4519516543898767 Energy: -2.2213358431294887 Energy: -2.2243296082477286 Energy: -1.287472471166196 Energy: -1.3896557690527769 Energy: -1.2280264820001199 Energy: -1.6189701676844075 Energy: -3.918372746641205 Energy: -1.682782288054291 Energy: -1.372494913630906 Energy: -3.298484910145405 Energy: -1.3548791048084308 Energy: -3.9990265049305735 Energy: -1.2419306316693164 minimum gb energy = -5.162000417566053 eV minimum distance = 2.2087027563272 Angstroms sigma value = 105 ======================================== theta = 38.572650822227786 ======================================== Energy: -1.093959665339654 Energy: -1.671992172442229 Energy: -1.4001769387806617 Energy: -1.6568278090318973 Energy: -1.2571655057636697 Energy: -1.3439194048863385 Energy: -1.5351095818896239 Energy: -2.875571813005333 Energy: -1.691372606908885 Energy: -1.281935016174676 Energy: -1.4255190669904834 Energy: -0.8814236367571916 Energy: -1.7194720642496029 Energy: -1.4227550873388828 Energy: -1.3785525079279004 Energy: -0.8433023416260313 Energy: -0.9334324544038651 Energy: -1.3999546432177747 Energy: -1.7082407608981818 Energy: -0.9279354016560042 Energy: -1.0293989602004585 Energy: -1.8015230158184665 Energy: -0.8957726858797912 Energy: -1.360503593230924 Energy: -0.9749433053744525 Energy: -1.1613060762977006 Energy: -1.0536248428244206 Energy: -1.2470561116095358 Energy: -1.5225275387988901 Energy: -0.8792317442593911 Energy: -0.7961666959752116 Energy: -2.5780652691431 Energy: -1.6955335928883266 Energy: -0.9916460279536486 Energy: -2.769794152776369 Energy: -1.211369781206349 Energy: -2.7218673296246148 Energy: -2.2574882335525994 Energy: -0.9184380890809444 Energy: -1.1797593988086428 Energy: -1.5672826873924597 Energy: -1.6381825639600764 Energy: -1.270799065351047 Energy: -1.6105759416786871 Energy: -2.8439092363769625 Energy: -0.9121945536605195 Energy: -1.0119976920539195 Energy: -1.4346018510310865 Energy: -1.3880215135099319 Energy: -3.0268515618767435 Energy: -1.3032033397973835 Energy: -0.9206990720828943 Energy: -1.4752143885265243 Energy: -1.9892503527553667 Energy: -1.7088883065367377 Energy: -0.847190037049394 Energy: -1.0821310054475621 Energy: -1.6463887448143961 Energy: -1.0916352522287984 Energy: -1.5065327171967813 Energy: -1.2455782592400213 Energy: -2.2396646117554484 Energy: -1.0358131165570232 Energy: -2.1334409734187223 Energy: -1.9243260719383806 Energy: -1.2144913657882508 Energy: -0.9306811244801408 Energy: -0.9672440570954544 Energy: -1.0048745668908758 Energy: -0.9932708506764045 Energy: -1.5144950767288912 Energy: -1.0471141246696651 Energy: -1.1191601542534229 Energy: -1.0451830562972773 Energy: -0.944467387822169 Energy: -2.7055973700373808 Energy: -0.8984414064039357 Energy: -0.9704101209156016 Energy: -1.1818250612427046 Energy: -0.9795825640169489 Energy: -1.1577560217144822 Energy: -1.0611876053054625 Energy: -2.660652509851018 Energy: -0.9738064115579541 Energy: -1.0249115796885955 Energy: -1.2794910231809111 Energy: -1.059775524511123 Energy: -2.342523337874164 Energy: -1.0642866747230597 Energy: -1.8316978481317738 Energy: -1.2020918550480577 Energy: -0.9954456299503673 Energy: -1.2633961758375456 Energy: -1.6890583826433148 Energy: -1.1265492470848038 Energy: -1.2860034662196158 Energy: -0.9298848748545295 Energy: -0.8116472941241161 Energy: -1.0612221273628575 Energy: -1.2082811964005102 Energy: -1.2905513001751014 Energy: -1.2459436688325132 Energy: -0.9417855207020865 Energy: -1.2535645972670073 Energy: -1.0347039503081834 Energy: -1.783704953092412 Energy: -1.0713545333118746 Energy: -1.147416490650658 Energy: -1.210828643263432 Energy: -1.9790876908369353 Energy: -2.6373375736426645 Energy: -0.9522614445808137 Energy: -0.9653425864649009 Energy: -1.037334137894022 Energy: -3.6560216684259355 Energy: -1.6224062656749325 Energy: -1.0757125417803686 Energy: -1.1117534107331246 Energy: -1.1251410480790267 Energy: -0.9326047845193359 Energy: -1.0233266667550376 Energy: -0.7989472747591672 Energy: -1.6288958691300204 Energy: -1.1373952569691308 Energy: -1.2573760418226807 Energy: -1.0840402400938747 Energy: -1.2395024243657782 Energy: -1.0205808897775985 Energy: -0.9349099176523852 Energy: -2.4461821377812942 Energy: -1.0372309899790462 Energy: -0.9961625399396401 Energy: -0.9442595964084214 Energy: -2.2219549529870424 Energy: -1.16713921031389 Energy: -1.1291309095068693 Energy: -1.746326123636951 Energy: -1.0814273721906311 Energy: -1.1618418404465676 Energy: -1.2430912454732668 Energy: -1.0297020366515193 Energy: -1.0432583086911555 Energy: -1.1344816510393478 Energy: -1.1157723683799865 Energy: -1.173526673724046 Energy: -1.6987654253082698 Energy: -1.401143578490952 Energy: -0.9674843262418734 Energy: -1.0858704462067819 Energy: -1.265786739601193 Energy: -1.0359151258796109 Energy: -1.052760757046477 Energy: -1.257508239261698 Energy: -1.275001517537467 Energy: -1.094994428602153 Energy: -1.126015683914316 Energy: -1.3408874092704113 Energy: -1.121576838595484 Energy: -1.1879403719638473 Energy: -1.4148525189764602 Energy: -1.7365375898822994 Energy: -1.0476221707668245 Energy: -1.1477233068861032 Energy: -1.524277898610501 Energy: -3.2569874256023796 Energy: -2.002374303563471 Energy: -1.2059157473957296 Energy: -1.3893241364188589 Energy: -1.257028818092641 Energy: -3.3821429561928467 Energy: -1.3191029404064993 Energy: -0.8891741446944752 Energy: -1.0410389426630307 Energy: -1.3404614350689619 Energy: -1.3001965824909973 Energy: -1.3036729332020343 Energy: -1.0403591248442614 Energy: -1.2683900665681886 Energy: -1.3600476929029104 Energy: -1.1167214767848774 Energy: -3.4292014702603493 Energy: -0.9291771140543159 Energy: -1.4528182361821915 Energy: -1.3822158603534596 Energy: -1.2721672140825047 Energy: -2.493101260509019 Energy: -0.9873680215781347 Energy: -1.3413387269950463 Energy: -1.4545414228465716 Energy: -1.1520348023664793 Energy: -1.0239578721073805 Energy: -1.179065445400873 Energy: -1.1840827848677788 Energy: -1.0533857158271063 Energy: -0.8215932513076646 Energy: -0.8591848850380087 Energy: -1.3174855802052232 Energy: -1.1163231595679237 Energy: -1.5162454750126944 Energy: -1.0099273604436823 Energy: -0.9804781359947116 Energy: -1.1238406062116626 Energy: -0.9199497399298456 Energy: -1.0003248213581437 Energy: -1.0472152563232169 Energy: -1.0426753396973591 Energy: -0.9034584999417548 Energy: -0.8791173379107757 Energy: -1.3514391007907294 Energy: -0.8928338410496478 Energy: -1.1900508710860924 Energy: -2.586930725018823 Energy: -1.0386294388609547 Energy: -1.262496701392644 Energy: -1.3442825965164513 Energy: -1.3898849629588628 Energy: -2.5113568992366666 Energy: -0.8613134025039803 Energy: -1.0940593858938195 Energy: -1.7972981837169102 Energy: -1.2884086267994916 Energy: -1.726041905937474 Energy: -2.9448626253217727 Energy: -0.9336034283713238 Energy: -1.6902942882148648 Energy: -1.529423958410999 Energy: -1.4919082947452709 Energy: -1.5281410325853455 Energy: -1.4331251929746613 Energy: -1.5578661078920395 Energy: -2.065991609101733 Energy: -0.9364995776288243 Energy: -1.2819079389384695 Energy: -1.1745707863117218 Energy: -2.5157965699534515 Energy: -1.13603874911384 Energy: -1.3466795399278146 Energy: -1.5220553326810224 Energy: -1.0297763753352944 Energy: -2.705596213566632 Energy: -1.221484548632159 Energy: -1.8613068914105884 Energy: -2.4060255574324008 Energy: -1.1842207645362097 Energy: -1.1273970536334688 Energy: -0.9277359747188616 Energy: -1.7378018850992072 Energy: -1.293941357645825 Energy: -0.9991267191116683 Energy: -1.1447842204924454 Energy: -1.0463102115131002 Energy: -1.0638398856878524 Energy: -1.1136749768790442 Energy: -1.2442988810714317 Energy: -0.8543890398536427 Energy: -1.1150121179712666 Energy: -0.9430554673072697 Energy: -1.0283860398898352 Energy: -1.3115719836317281 Energy: -0.9228204787714567 Energy: -3.736139427313527 Energy: -1.210552765236597 Energy: -1.1348162919983005 Energy: -1.6855360511635633 Energy: -1.0858334946148636 Energy: -1.1050852603882229 Energy: -1.1628189655390968 Energy: -1.2701663984029425 Energy: -1.3034455085799497 Energy: -0.7954282161091809 Energy: -1.2818051694113608 Energy: -1.1493076968965454 Energy: -1.310264996214146 Energy: -0.9930601088050286 Energy: -1.0647683584444407 Energy: -1.2902584970404471 Energy: -1.1783266289422762 Energy: -1.3915912111413953 Energy: -1.4772924701289856 Energy: -1.0715216775488685 Energy: -2.5885258026022364 Energy: -0.9311224405550572 Energy: -1.1997027847527237 Energy: -1.132381630610597 Energy: -0.9465756059488284 Energy: -2.5490931988422063 Energy: -1.2034813602253693 Energy: -1.5426580620312427 Energy: -1.8916739737127195 Energy: -1.1850928007243395 Energy: -1.1992739637297882 Energy: -0.9938108362052742 Energy: -1.0043333510421166 Energy: -0.9500914053108352 Energy: -2.358107583130489 Energy: -1.0396371311741415 Energy: -1.1859098214366683 Energy: -1.12865372644404 Energy: -1.0881674868290265 Energy: -1.1715164901169732 Energy: -1.1159764798724303 Energy: -1.3111914570725294 Energy: -1.2623249697941232 Energy: -0.9641621340578971 Energy: -1.291697996415514 Energy: -1.064707683369933 Energy: -1.6565856670609893 Energy: -0.94230500217569 Energy: -1.1421895444041061 Energy: -1.1733242045109056 Energy: -1.0702368176109172 Energy: -1.1879430817727379 Energy: -1.1632437748490119 Energy: -0.828186505427582 Energy: -1.2623783522332734 Energy: -1.1138770755353569 Energy: -1.0536771067766904 Energy: -1.0556933290722337 Energy: -2.8552330745776517 Energy: -1.604974553821315 Energy: -3.7562652155098095 Energy: -1.4835455818839915 Energy: -1.0924261208402448 Energy: -0.9873260309155576 Energy: -1.0024905519961256 Energy: -3.180968700796142 Energy: -1.3253351011755676 Energy: -1.1341128173655883 Energy: -0.9960950616670902 Energy: -1.1785170273283916 Energy: -1.2499482983236592 Energy: -2.8525213553913997 Energy: -1.0022061922662777 Energy: -1.152572083319816 Energy: -0.9819808812677694 Energy: -1.1950632258923655 Energy: -1.3680972994163316 Energy: -1.0235778149118937 Energy: -1.158976993263027 Energy: -0.7841464490992647 Energy: -1.2888065087294567 Energy: -1.4830790072906654 Energy: -1.5209126030338367 Energy: -1.3216462635263244 Energy: -2.7934793812656467 Energy: -1.417043553951496 Energy: -1.4430356875416928 Energy: -1.480084292683366 Energy: -1.3576722900737797 Energy: -2.555053783161552 Energy: -2.9143828573367103 Energy: -1.4277442691042537 Energy: -1.1996698230939604 Energy: -0.9744198202207095 Energy: -0.9567701118442272 Energy: -1.5189992733832909 Energy: -1.389721944514978 Energy: -1.0599482653636183 Energy: -1.302157704160906 Energy: -1.0840433854761322 Energy: -0.9940854359589227 Energy: -1.0057553834920003 Energy: -1.1753493320189217 Energy: -1.3793763609680152 Energy: -1.1084473570421192 Energy: -1.2515664295283306 Energy: -1.0684903528168053 Energy: -1.0387295820065152 Energy: -1.0563000060076189 Energy: -0.9808761236018693 Energy: -1.483710332634613 Energy: -0.9619436015881547 Energy: -1.2465640870301602 Energy: -1.3095533976259488 Energy: -0.8451149301649756 Energy: -1.0435905615051255 Energy: -1.1526558407599123 Energy: -2.543975226227488 Energy: -1.0411227910013559 Energy: -0.9388602013807518 Energy: -1.0713525371489345 Energy: -1.2060115208506292 Energy: -1.4585110070879233 Energy: -1.066759668936482 Energy: -1.4847272889007121 Energy: -0.9886123881778935 Energy: -1.6159827969812068 Energy: -2.971589118119732 Energy: -1.0296988468752413 Energy: -1.6698167774324164 Energy: -1.5821644127049983 Energy: -1.5592932952454392 Energy: -1.4451556409180075 Energy: -1.4147822504552696 Energy: -1.1682292353262038 Energy: -1.4101058432091524 Energy: -1.3852669143508762 Energy: -1.5177940779365784 Energy: -1.6086714926395285 Energy: -1.1297973325192772 Energy: -1.0827657052685142 Energy: -2.7055564101615057 Energy: -1.367468145899981 Energy: -1.6852410115519851 Energy: -1.2717692753010323 Energy: -0.8923836697348756 Energy: -2.950732885110637 Energy: -1.6765667557714614 Energy: -1.1837006447641258 Energy: -0.9761675319266875 Energy: -1.222385844018891 Energy: -1.3182196432252853 Energy: -1.113143558381886 Energy: -1.4439732967773518 Energy: -0.9437843473696168 Energy: -1.0807601724996536 Energy: -1.973950582027726 Energy: -0.9219490232456321 Energy: -1.012429191070151 Energy: -1.22238347573041 Energy: -1.0400135542663813 Energy: -0.9969324294085927 Energy: -1.0841914773284844 Energy: -1.163717257648757 Energy: -0.8876912492160095 Energy: -0.8236255211725159 Energy: -1.1057979859515974 Energy: -1.0145263258588428 Energy: -1.2814340623627 Energy: -0.9112777211124589 Energy: -1.308267756393811 Energy: -1.4475084041549966 Energy: -1.2054467369533028 Energy: -1.2466126297259823 Energy: -1.1116743544882675 Energy: -1.1741247129947279 Energy: -1.1414430929801942 Energy: -1.2657836266549356 Energy: -1.499320212189775 Energy: -1.078063809138671 Energy: -1.0554517464876263 Energy: -1.2710969249248731 Energy: -1.2625723432076221 Energy: -1.1878186320814945 Energy: -2.5265264333144306 Energy: -0.7516608183489906 Energy: -1.383448410186192 Energy: -1.106324843664725 Energy: -1.2743283105543237 Energy: -1.6587347953563154 Energy: -2.5801048295441245 Energy: -0.9416900640049475 Energy: -2.67087107015145 Energy: -1.1144439346610964 Energy: -1.3101882830592904 Energy: -1.2437260589724923 Energy: -1.3299331508576482 Energy: -0.911613985291996 Energy: -1.0197545626633973 Energy: -0.942344677850702 Energy: -1.147021889010756 Energy: -1.1827769897697462 Energy: -1.0799036418437358 Energy: -1.093448129389675 Energy: -1.5196002652238307 Energy: -1.8094549411771306 Energy: -1.2355518632555476 Energy: -1.1651536528597854 Energy: -1.2366464413793021 Energy: -2.186450154788779 Energy: -1.351809129324001 Energy: -1.1962489406664123 Energy: -1.1549054732943773 Energy: -1.4127284970146476 Energy: -1.3468636427222322 Energy: -1.3239809949347934 Energy: -2.9662009534687694 Energy: -1.1363461073329184 Energy: -1.1652640786812614 Energy: -1.3130463180122827 Energy: -0.9709131107790993 Energy: -1.5779335355935082 Energy: -1.1029578829254225 Energy: -1.1986536496732862 Energy: -1.1506999073342272 Energy: -0.9721310531406454 Energy: -1.1476312827157595 Energy: -1.3719581137496537 Energy: -1.0649122194601843 Energy: -1.2796167014361604 Energy: -1.0836201982540574 Energy: -1.1408274764798239 Energy: -1.4717943798213489 Energy: -1.1662064084875001 Energy: -1.223773854793734 Energy: -0.9990173192231024 Energy: -0.9015126535537284 Energy: -1.2673263084687088 Energy: -1.1606133353698347 Energy: -1.0750066424268543 Energy: -1.6269935273052574 Energy: -2.813363066799856 Energy: -1.2301909482665645 Energy: -1.6296494381410251 Energy: -1.2328037142774377 Energy: -1.474709825105912 Energy: -2.069201878987149 Energy: -1.5098932316550169 Energy: -1.3217954410061492 Energy: -0.8020991003409584 Energy: -1.3987050961199494 Energy: -1.6698134197056993 Energy: -1.4371681239202059 Energy: -1.5127085233843651 Energy: -1.53233793716777 Energy: -0.9902222380640878 Energy: -1.7026020079284805 Energy: -1.3035203161860347 Energy: -1.701954916573761 Energy: -1.3895495872351238 minimum gb energy = -3.7562652155098095 eV minimum distance = 2.22178507096958 Angstroms sigma value = 165 ======================================== theta = 44.41530859719298 ======================================== Energy: -1.4805740608698643 Energy: -2.0693008627734204 Energy: -2.1777326169882665 Energy: -1.9342125333316817 Energy: -1.6449076685521935 Energy: -1.3420368666957985 Energy: -2.475366917558522 Energy: -1.8075617718196337 Energy: -1.7187376111652488 Energy: -3.1114327248742333 Energy: -1.8202980943871312 Energy: -1.5645768674785954 Energy: -1.88729947331498 Energy: -1.6871105625548526 Energy: -2.005892821022916 Energy: -2.7761430682409283 Energy: -1.7349484871418372 Energy: -1.8021765272654215 Energy: -2.9136193882614188 Energy: -1.6936259556754212 Energy: -1.70459266680877 Energy: -1.9403214939663753 Energy: -2.5652426463795224 Energy: -1.6619180213937745 Energy: -3.9924952875357267 Energy: -1.671939672891242 Energy: -2.1766014061786207 Energy: -2.536658368032558 Energy: -3.5530539620294945 Energy: -1.5356056873040496 Energy: -1.4847034835592108 Energy: -3.522617054009477 Energy: -1.4028433051575677 Energy: -1.7196412567323844 Energy: -1.4600008826304112 Energy: -1.4013881822886272 Energy: -1.598064223127823 Energy: -4.0258017472540795 Energy: -1.6862860681768552 Energy: -1.8384169985267276 Energy: -1.7301509856573376 Energy: -1.4359315235701464 Energy: -1.7571138979742555 Energy: -1.6418515011509853 Energy: -2.184091936826534 Energy: -1.4223960946512815 Energy: -1.5350102652623043 Energy: -1.6972634290749 Energy: -1.3371786171029039 Energy: -2.28152005701292 Energy: -2.8379685004108617 Energy: -1.392220219780127 Energy: -1.793990550024085 Energy: -1.6413645612136443 Energy: -2.357873425380192 Energy: -1.591908562613483 Energy: -1.4630569726572082 Energy: -1.739605492559072 Energy: -1.54543719356386 Energy: -1.8587360708163372 Energy: -1.4083044864828924 Energy: -1.5211185958377913 Energy: -3.6466839442378 Energy: -1.9874493562301492 Energy: -1.5184780537345899 Energy: -1.5595244020309393 Energy: -1.5402681462122072 Energy: -2.150943397177697 Energy: -1.6271847858971047 Energy: -1.507936984627555 Energy: -1.6081328552670986 Energy: -1.4631556686615061 Energy: -1.6342077830089228 Energy: -1.8333962211607322 Energy: -1.601871517681136 Energy: -1.7368638771295304 Energy: -1.8534701058680059 Energy: -1.6618498695912285 Energy: -1.7044606776131404 Energy: -1.5721125964412117 Energy: -1.6380941835405074 Energy: -1.1565505360325132 Energy: -1.5139500307376426 Energy: -1.6713648903897411 Energy: -3.708885154199119 Energy: -1.7202864549761994 Energy: -1.2328880586481161 Energy: -1.4717401346221493 Energy: -1.5772984103622232 Energy: -1.6230362570035337 Energy: -1.7407870901239535 Energy: -1.5621336967385813 Energy: -2.019529056158333 Energy: -1.8961384392610565 Energy: -3.304303924450247 Energy: -4.289199554031117 Energy: -1.3666379495299215 Energy: -1.592386545540823 Energy: -3.925472971956545 Energy: -1.6112844157717248 Energy: -4.671010269142839 Energy: -4.034346034639933 Energy: -1.9838952417111186 Energy: -2.239965870620472 Energy: -1.520106177105026 Energy: -1.4605283893895875 Energy: -3.6340474359897494 Energy: -1.5994875267553645 Energy: -1.3723764169209858 Energy: -1.4022965117649961 Energy: -1.5743027743004046 Energy: -1.6693318786092117 Energy: -1.5114042310844087 Energy: -2.2519830684149555 Energy: -1.8442754210024452 Energy: -1.560896945924568 Energy: -2.1679838709318626 Energy: -2.2124983749049085 Energy: -1.4883436730866577 Energy: -1.479731607238813 Energy: -2.687659201383531 Energy: -1.3617316675392537 Energy: -1.5143682060948387 Energy: -5.010839655287796 Energy: -3.684023635443342 Energy: -2.7329232995087036 Energy: -1.4827624690895345 Energy: -1.8429272222286839 Energy: -1.6456489453026735 Energy: -1.7207206192652327 Energy: -1.6428276139416975 Energy: -1.4292519801897696 Energy: -3.115285801069102 Energy: -1.5866028205367586 Energy: -3.2131791666133687 Energy: -1.6285673598589545 Energy: -1.3233819403909346 Energy: -3.2766161338874493 Energy: -1.6273801815430589 Energy: -1.6635646285260783 Energy: -1.5397167270575778 Energy: -1.535680306634293 Energy: -1.5536694033511071 Energy: -1.9683438166138063 Energy: -1.7010922297324422 Energy: -1.740203250786565 Energy: -1.4191969151955428 Energy: -1.9930475049804908 Energy: -1.7676511106464634 Energy: -2.6911528648645984 minimum gb energy = -5.010839655287796 eV minimum distance = 2.13313293527599 Angstroms sigma value = 41 ======================================== theta = 52.20027756457278 ======================================== Energy: -1.3357656422338862 Energy: -1.8912699127416108 Energy: -5.058513839880083 Energy: -5.420057300883654 Energy: -2.2487823485836502 Energy: -1.9978544314746345 Energy: -2.1213253417146634 Energy: -5.112769394965018 Energy: -5.20403074034119 Energy: -2.220744212470232 Energy: -3.3512451076552643 Energy: -2.081812729082589 Energy: -4.992480828259796 Energy: -2.4991177589220737 Energy: -1.8279813032066332 Energy: -1.8147080081205165 Energy: -2.0787080962700073 Energy: -4.978335884033278 Energy: -2.505662170904052 Energy: -2.46298748228598 Energy: -2.0504823828078518 Energy: -2.323068319707362 Energy: -2.007193291765607 Energy: -2.1875415976558092 Energy: -2.24654132623142 Energy: -2.02816663170721 Energy: -2.229534778036287 Energy: -2.3162278205736855 Energy: -2.2400507123936078 Energy: -3.0207934820958595 Energy: -2.288105645321023 Energy: -4.87602399000798 Energy: -2.764268696971892 Energy: -1.8285851177212515 Energy: -1.4107220722936247 Energy: -2.591770594358125 Energy: -4.9402906039065755 Energy: -1.904356397749265 Energy: -2.078544405571759 Energy: -2.131497140298269 Energy: -2.009304036029236 Energy: -1.679951088324819 Energy: -2.2433796518830107 Energy: -2.535780267389188 Energy: -2.0281892660580327 Energy: -1.9030661334066954 Energy: -1.9532866558894937 Energy: -2.403616475341188 Energy: -2.4067602520544784 Energy: -2.1209807721691205 Energy: -1.8440429693501796 Energy: -1.9983678232666895 Energy: -2.0433839920697676 Energy: -2.014131099515748 Energy: -2.252578288187303 Energy: -1.8520733371151896 Energy: -1.9326497393781807 Energy: -2.016323462994369 Energy: -2.273622427608752 Energy: -2.2362255481324795 Energy: -2.152409258303261 Energy: -3.139175377050301 Energy: -2.269671922525451 Energy: -1.9646754596952039 Energy: -5.013421207059594 Energy: -1.9257284104811847 Energy: -2.4753447146333123 Energy: -2.324995809562656 Energy: -1.971780827796006 Energy: -1.9060294270833575 Energy: -1.590287656944022 Energy: -1.9310746981003282 Energy: -1.8894125566543907 Energy: -3.4307368759128947 Energy: -2.353542594749297 Energy: -1.2753616155660545 Energy: -1.9130581701698262 Energy: -2.009606526586969 Energy: -5.069710882224899 Energy: -2.352179525183811 Energy: -2.978971802387186 Energy: -2.1639795403066397 Energy: -2.2325893361090743 Energy: -1.9964109815509865 Energy: -1.9281392559317372 Energy: -3.1792650417190353 Energy: -1.8739191955257397 Energy: -2.00310340115657 Energy: -2.232852355699111 Energy: -1.9298265638239285 Energy: -2.3039863963332428 Energy: -2.370979599163433 Energy: -5.15852146038243 Energy: -1.9225800951439411 Energy: -2.2391305455267014 Energy: -2.5166693702063068 Energy: -2.309117467362741 Energy: -3.5865788997761774 Energy: -1.69095784404469 Energy: -2.4461084360856318 Energy: -1.982975783377305 Energy: -2.0914110682149176 Energy: -5.253805710413959 Energy: -5.066236989669998 Energy: -1.982310874913898 Energy: -1.9744920546233886 Energy: -2.1038022188855003 Energy: -5.25224656051737 Energy: -2.8356717604265738 Energy: -1.7738057260654003 Energy: -2.0510611081172523 Energy: -4.790912385549017 Energy: -2.095859463187178 Energy: -3.1166919897860965 Energy: -2.239015372785231 Energy: -2.065655763705441 Energy: -4.7760419614978336 Energy: -4.262035443218899 Energy: -1.798662232403312 Energy: -2.55974866450262 Energy: -1.8212236483749251 Energy: -2.166451992539601 Energy: -1.7577151059922709 Energy: -1.8607126436299424 Energy: -2.301180102234326 Energy: -1.911234465152702 Energy: -2.0676885409419214 Energy: -1.7147390802562354 Energy: -1.7827726917335291 Energy: -1.8667885012745244 Energy: -5.403893973719812 Energy: -5.008029884174508 Energy: -1.999111404649202 Energy: -2.2120351940223872 Energy: -1.7689819512644374 Energy: -5.162871430813958 Energy: -5.274115508542349 Energy: -2.042722219556181 Energy: -1.9907060763673354 Energy: -1.8450744837070125 Energy: -1.7768695878810292 Energy: -2.1803255476737924 Energy: -2.262515839531367 Energy: -1.6296052252261537 Energy: -1.7904276099722969 Energy: -1.8080104183666348 Energy: -2.312183737185273 Energy: -2.3443514214310945 Energy: -1.7728988062944644 Energy: -1.884923543519266 Energy: -1.8357645795468107 Energy: -2.0480524659716774 Energy: -2.242872754841591 Energy: -1.7997950950668677 Energy: -1.9659820578731497 Energy: -1.730007467899088 Energy: -1.9639479977448904 Energy: -2.2435685169646455 Energy: -1.6907870515119376 Energy: -2.100645418635521 Energy: -1.9506158727770586 Energy: -1.8891577921941773 Energy: -2.0566576699861505 Energy: -2.2372332902368712 Energy: -3.203106819511627 Energy: -1.9064694971126204 Energy: -1.7909526001545806 Energy: -4.591035327906184 Energy: -2.2348045176246742 Energy: -3.6745762152801835 Energy: -2.089711864030354 Energy: -2.080425910822028 Energy: -1.9224965856192315 Energy: -2.100251459858215 Energy: -1.9430220100891096 Energy: -2.0515102268220797 Energy: -2.0876846715341655 Energy: -1.979884048476004 Energy: -2.1105874007870677 Energy: -2.2246778464060344 Energy: -2.4458781062908233 Energy: -2.3141578558025326 Energy: -1.8101698026667752 Energy: -1.872820450351252 Energy: -2.0089029003364103 Energy: -2.152354557169071 Energy: -3.091755712261832 Energy: -1.9099354270361297 Energy: -1.8701459920470729 Energy: -1.8187683060209756 Energy: -2.2990962082150395 Energy: -2.1241255540458868 Energy: -4.962894264145873 Energy: -1.8777157789381578 Energy: -2.3582612405748766 Energy: -2.370275156340555 Energy: -2.068034385080761 Energy: -2.317833855857175 Energy: -1.8865702174775416 Energy: -2.1701661878284337 Energy: -1.8200769313751883 Energy: -1.916616151991051 Energy: -2.1379500169571615 Energy: -1.9016454502118074 Energy: -1.8721870088230035 Energy: -1.8637405424541804 Energy: -2.2145337111717254 Energy: -3.1741896825443523 Energy: -2.80828657405098 Energy: -1.9473702284670795 Energy: -1.9177285498929186 Energy: -1.9387964040486017 Energy: -1.8251591559651763 Energy: -1.5207516268929926 Energy: -2.33988829593626 Energy: -2.2655783709311956 Energy: -2.0198767063894847 Energy: -1.9113735027150327 Energy: -1.6252227364848357 Energy: -2.357554668909422 Energy: -2.0435670817491114 Energy: -1.800083076761605 Energy: -1.8156031351122266 Energy: -1.8561234200664836 Energy: -2.271639727329294 Energy: -2.089754313809122 Energy: -2.1260606895881327 Energy: -1.8114030379606023 Energy: -1.6640955158063717 Energy: -2.1975933805849617 Energy: -2.1995242602943748 Energy: -2.096592077124253 Energy: -2.039260023537865 Energy: -2.798948250472342 Energy: -2.117767071811577 Energy: -2.1247108171949383 Energy: -2.0894656302832186 Energy: -2.1012027666368014 Energy: -2.0825148473819506 Energy: -2.0966339479875025 Energy: -2.282666488803564 Energy: -4.890334843325907 Energy: -2.368960302744254 Energy: -2.094943658888639 Energy: -1.8876969544546982 Energy: -2.247126608317817 Energy: -2.2377846291930696 Energy: -1.9206099901221498 Energy: -2.0894051237971394 Energy: -5.36850877099234 Energy: -1.9214714898396523 Energy: -2.062935470229148 Energy: -2.0400040210185004 Energy: -3.4115643406083045 Energy: -2.177193540177707 Energy: -1.9366538917324725 Energy: -1.6919270006697162 Energy: -1.8858821979005527 Energy: -2.1681633698427842 Energy: -2.171224275344098 Energy: -1.8175742048842707 Energy: -1.870284374320282 Energy: -2.9787830479910746 Energy: -4.689097465509454 Energy: -1.98233959128398 Energy: -1.9576916934469024 Energy: -2.2370227595361345 Energy: -4.733794486283662 Energy: -5.072711636216946 Energy: -4.695679357079664 Energy: -2.171815124462376 Energy: -2.0889967014995374 Energy: -1.8508703413181926 Energy: -2.082895807571755 Energy: -2.074657286511995 Energy: -2.411501598201007 Energy: -1.977704911957169 Energy: -1.7302172576890893 Energy: -3.473021501582398 Energy: -2.103568161424432 Energy: -2.255714895366797 Energy: -1.8781401289365467 Energy: -2.0966894403680256 Energy: -2.076058334545434 Energy: -2.275781248415098 Energy: -5.050863582852882 Energy: -1.8911064580719834 Energy: -1.9732723378227643 Energy: -2.0001685946770515 Energy: -2.0364739341205502 Energy: -1.9295322429767459 Energy: -2.0880813003683607 Energy: -2.139564057551626 Energy: -1.9138402559818977 Energy: -1.873902727491354 Energy: -2.0522063647619007 Energy: -2.6474567203412893 Energy: -2.2019622727574104 Energy: -1.802117824856919 Energy: -1.823871942478606 Energy: -2.0815414126981238 Energy: -1.9034917441574077 Energy: -2.2772851385636312 Energy: -1.7832259069966556 Energy: -2.1988636554408183 Energy: -2.018887735269034 Energy: -2.0276095503730307 Energy: -1.9044510778843513 Energy: -1.760189692999635 Energy: -1.9876314381299938 Energy: -1.3365413163772069 Energy: -2.644397084658295 Energy: -1.8007576860126175 Energy: -3.2168702564488467 Energy: -2.214043590656059 Energy: -2.070258795319396 Energy: -2.1760206766666643 Energy: -2.054839741070985 Energy: -3.199517040587731 Energy: -1.905900390595131 Energy: -1.8439246518035766 Energy: -2.0289308202171723 Energy: -1.881960157162597 Energy: -2.092943791892917 Energy: -3.2208050397384156 Energy: -1.991143834425663 Energy: -2.030427386628722 Energy: -1.8133796575684673 Energy: -2.0485909853054802 Energy: -3.442168703724104 Energy: -4.7572486505051765 Energy: -2.1127753439959465 Energy: -1.8103873646828048 Energy: -1.8202508141519993 Energy: -3.247770916340994 Energy: -2.0641458986742705 Energy: -4.122142817549508 Energy: -1.8762824832409635 Energy: -1.820927688202109 Energy: -1.8239945626668634 Energy: -1.9451639375217127 Energy: -2.1285340051316215 Energy: -2.143315086970359 Energy: -1.838851133500735 Energy: -2.1345519131108848 Energy: -2.071068529265022 Energy: -1.8102874746956816 Energy: -2.336291560579709 Energy: -1.8273852848547414 Energy: -2.287986556637077 Energy: -2.085465587877886 Energy: -2.406493596105816 Energy: -2.2686199545427526 Energy: -2.0812744267090695 Energy: -5.038627758397982 Energy: -1.7277012364148767 Energy: -1.771980700847668 Energy: -2.7658581139453964 Energy: -2.0391850269211673 Energy: -5.199616598897022 Energy: -2.359412393390157 Energy: -1.9002562980092275 Energy: -4.71546845805884 Energy: -2.1324215122280443 Energy: -2.0928882214631375 Energy: -2.3386848107638656 Energy: -3.6542067865689685 Energy: -4.8036983487293154 Energy: -2.1091784411665833 Energy: -2.091235305447518 Energy: -2.2772707215278114 Energy: -1.8324961068373058 Energy: -2.2088314756315235 Energy: -5.299059646003672 Energy: -2.026480396897182 Energy: -2.1019898492308813 Energy: -1.7783381889058638 Energy: -1.9832712729060877 Energy: -2.1621477068941974 Energy: -2.2211821639615277 Energy: -4.513949378755037 Energy: -2.5394120487517275 Energy: -2.134430143631027 Energy: -2.141902777407275 Energy: -1.7889680687620306 Energy: -2.241544758130893 Energy: -1.7786383585740668 Energy: -1.8595664902652238 Energy: -4.993315557588904 Energy: -2.312797357351906 minimum gb energy = -5.420057300883654 eV minimum distance = 2.30989438588756 Angstroms sigma value = 185 ======================================== theta = 62.96430821058772 ======================================== Energy: -1.655414273280211 Energy: -2.041215604742625 Energy: -1.4974893233075297 Energy: -1.8653884190647967 Energy: -2.7560913139630068 Energy: -2.422321753749495 Energy: -1.65956251526205 Energy: -1.352956870343896 Energy: -1.5584066705623458 Energy: -2.027849695045329 Energy: -2.1907473171920397 Energy: -2.5067081434747376 Energy: -1.124830783601614 Energy: -1.7252468537157417 Energy: -2.333665725117571 Energy: -1.9533846757408369 Energy: -1.7692822949663667 Energy: -1.4071664880282115 Energy: -1.564285590306993 Energy: -2.2184936372072643 Energy: -2.0080010523888725 Energy: -1.3818722555869831 Energy: -1.412087976048628 Energy: -2.24820201253788 Energy: -2.379645894039072 Energy: -2.0324977166058593 Energy: -2.2827291707493482 Energy: -1.8012349500479254 Energy: -1.6536391759695093 Energy: -2.5177630482107616 Energy: -1.8454795644326738 Energy: -1.5680664515110418 Energy: -1.4658067358334492 Energy: -2.0562410960901993 Energy: -2.4793190336197233 Energy: -1.941548704581924 Energy: -1.184592981691507 Energy: -1.842172245359251 Energy: -2.115833903089418 Energy: -2.001368156323129 Energy: -1.8820456242940167 Energy: -1.336577775864004 Energy: -1.7347682887904787 Energy: -1.7379575616265799 Energy: -2.11867499426055 Energy: -2.0437740034827043 Energy: -1.2855352861633405 Energy: -2.405015220173201 Energy: -2.4767056012108313 Energy: -1.7140867329110292 Energy: -1.180809904152776 Energy: -1.1857547121593193 Energy: -2.01606856367394 Energy: -2.2318309950758044 Energy: -2.2558523132267747 Energy: -1.7082964510757805 Energy: -1.868050573694482 Energy: -2.1516190560654556 Energy: -2.244332759045604 Energy: -1.801051841075267 Energy: -1.3523486312795947 Energy: -1.2048408067704846 Energy: -1.7745000184731623 Energy: -2.2679241101662795 Energy: -2.310029665363162 Energy: -1.58958910996087 Energy: -1.5615273959193758 Energy: -2.241457709952446 Energy: -3.0598408645176405 Energy: -2.3156158056525076 Energy: -1.589312126665689 Energy: -1.2615079199603099 Energy: -1.6878986897255084 Energy: -1.9240075665506582 Energy: -1.7883047653637898 Energy: -1.3075144381903367 Energy: -2.2622518710436945 Energy: -2.2829824213591743 Energy: -1.9836640098342084 Energy: -1.8236453558451053 Energy: -2.136696797572646 Energy: -1.4424688551384468 Energy: -1.174729103942734 Energy: -2.6107663893263493 Energy: -1.3736375183669594 Energy: -1.1418741090117708 Energy: -2.1839207485067074 Energy: -2.228553767024849 Energy: -2.027561325494297 Energy: -1.5464639263504862 Energy: -1.4999154081428618 Energy: -1.3263239796758608 Energy: -3.1814372655003464 Energy: -1.7125404376015414 Energy: -1.7991640105718143 Energy: -1.6898757946586354 Energy: -1.7691868982364236 Energy: -2.5802328180448493 Energy: -1.9561159601152207 Energy: -1.658323900653982 Energy: -1.815540194424062 Energy: -2.2773542099938875 Energy: -2.598068966798773 Energy: -2.5881636683405205 Energy: -1.492034958058671 Energy: -1.7915946853349536 Energy: -1.395546764293885 Energy: -2.5382896644160846 Energy: -2.027010122170563 Energy: -1.4104544833145434 Energy: -2.0407188783412 Energy: -2.0510843534052112 Energy: -1.4272194474609547 Energy: -1.5923481001182842 Energy: -1.5311081112617766 Energy: -2.080777612574931 Energy: -3.167895340329613 Energy: -1.5142939223987224 Energy: -1.4808977692998526 Energy: -1.031730999020817 Energy: -2.214932412015037 Energy: -1.9582929628901702 Energy: -2.1068384752780895 Energy: -1.607298379500257 Energy: -1.7891053092690046 Energy: -2.0105387088028834 Energy: -2.2896100485862125 Energy: -2.0696269300652888 Energy: -1.4514993634358768 Energy: -1.7147237516413323 Energy: -2.181097137636164 Energy: -2.1334988595287383 Energy: -2.0799059036498297 Energy: -2.0885051961788297 Energy: -1.7163062791381716 Energy: -2.860283164444265 Energy: -2.909999624403246 Energy: -1.97175948938293 Energy: -1.7299144516922131 Energy: -1.6650633717912007 Energy: -2.076204157433799 Energy: -2.3515842308904493 Energy: -1.2993837423448873 Energy: -1.3535238491709614 Energy: -1.9553354264763507 Energy: -1.982454122421844 Energy: -2.2047954336682705 Energy: -1.6834522069251963 Energy: -1.4589226552667793 Energy: -1.8450254470898073 Energy: -2.174539659821321 Energy: -1.8047311886857573 Energy: -1.5301443310495701 Energy: -1.6773479122142334 Energy: -2.412143304773993 Energy: -1.5649078761109434 Energy: -2.080594101963415 Energy: -1.6860072942639477 Energy: -1.9033156544781353 Energy: -1.5848716147067996 Energy: -1.4386419723416577 Energy: -2.0262890408519407 Energy: -2.0474881511269274 Energy: -1.8835734128144201 Energy: -2.118996071653477 Energy: -2.6112885874371705 Energy: -2.197389744740743 Energy: -1.456598591224794 Energy: -1.0293108454033553 Energy: -1.2006335280224338 Energy: -1.790878384280385 Energy: -2.6113688657518295 Energy: -1.31134103017876 Energy: -1.5171163591897958 Energy: -2.118031178556011 Energy: -2.1507812457563658 Energy: -1.9478525406286074 Energy: -1.4031231292040478 Energy: -1.5834243020046102 Energy: -1.8821268997949825 Energy: -2.005337115320813 Energy: -1.617318519742789 Energy: -1.7221690518632922 Energy: -2.4431225171388213 Energy: -3.017707799275315 Energy: -2.161036227955816 Energy: -2.4589152667055996 Energy: -1.2690460802352672 Energy: -1.5818517982655595 Energy: -2.4752818582947986 Energy: -2.1886429718240485 Energy: -1.8491286845536692 Energy: -1.2130251028258987 Energy: -2.3105160986653552 Energy: -2.199768774701635 Energy: -2.0859066156413024 Energy: -1.5439725638739585 Energy: -2.2172902974173128 Energy: -2.063859074575826 Energy: -2.1128294455771326 Energy: -1.4682928088200626 Energy: -1.459009658741586 Energy: -2.373217928299951 Energy: -2.241899609920337 Energy: -1.777140384543066 Energy: -1.5225610624190504 Energy: -1.4030953976532254 Energy: -1.7162754244538805 Energy: -2.5955394360646418 Energy: -2.503988678427333 Energy: -1.573911295195173 Energy: -1.5172122236811236 Energy: -1.510275553500975 Energy: -2.1720581684462354 Energy: -2.2847201372606976 Energy: -2.3736346365503502 Energy: -1.7948614262167912 Energy: -1.392925340422621 Energy: -2.3498898590313924 Energy: -1.8948537818473374 Energy: -1.9391587047612489 Energy: -1.4917639131713427 Energy: -3.1078821541227053 Energy: -2.611849289311312 Energy: -1.6705110857191412 Energy: -2.0795979559103235 Energy: -1.9391805627827388 Energy: -1.432290354620741 Energy: -1.9643273570655801 Energy: -2.2545180265454823 Energy: -1.8232897662036518 Energy: -1.6945383934522793 Energy: -1.4396201962800261 Energy: -2.231517030048409 Energy: -2.5544620983485036 Energy: -1.3247414519465468 Energy: -1.4026283257850087 Energy: -2.157972757100719 Energy: -2.0363176407766144 Energy: -2.0924230010016682 Energy: -1.7422004139290077 Energy: -2.3363328076473677 Energy: -2.291329419620459 Energy: -2.1017491551976275 Energy: -1.4117072978125544 Energy: -2.0611560341903177 Energy: -1.8824974258401685 Energy: -2.3087368153506564 Energy: -2.5610725812826596 Energy: -1.6984910105267816 Energy: -1.3682815684766492 Energy: -1.4723718623786362 Energy: -4.054740962084525 Energy: -1.4909235861924357 Energy: -2.213980300205343 Energy: -1.2208100321722242 Energy: -2.24487443691705 Energy: -3.238846210499773 Energy: -2.327195581213557 Energy: -1.4260752980887883 Energy: -2.0820846258900096 Energy: -2.744075277353959 Energy: -2.0725717557097685 Energy: -1.8341812482614464 Energy: -1.3818083606361817 Energy: -1.42475782295312 Energy: -2.2716248151148832 Energy: -2.1361953318465643 Energy: -1.9418164586678128 Energy: -1.9673984634025186 Energy: -1.832372006461992 Energy: -2.760928950329575 Energy: -2.3609543467749616 Energy: -1.969268084085758 Energy: -1.718306485211036 Energy: -1.8755441767110046 Energy: -2.536384481402595 Energy: -2.3696868300736464 Energy: -1.423567770440481 Energy: -1.728565070764554 Energy: -1.437099517051897 Energy: -1.869336019754745 Energy: -2.2489172567295026 Energy: -1.6856236596887761 Energy: -1.6239428030432306 Energy: -2.192922633045357 Energy: -1.9883197474536447 Energy: -1.535075939995807 Energy: -1.4906487666999222 Energy: -1.969770783648049 Energy: -2.312993964202995 Energy: -2.299864633357617 Energy: -2.0128013551643265 Energy: -1.7960886831616252 Energy: -1.6699905573894498 Energy: -2.0279009722510337 Energy: -2.6577595339448714 Energy: -1.9851647489996271 Energy: -1.1817565316632255 Energy: -1.436359996387213 Energy: -2.262730890590959 Energy: -2.2383139760242727 Energy: -1.6307834667710859 Energy: -1.2854198519527074 Energy: -2.18744906354116 Energy: -2.4881760886002255 Energy: -3.1717737334588834 Energy: -1.7122067725232604 Energy: -1.35086954491579 Energy: -1.767434387113842 Energy: -1.9889845689331738 Energy: -1.5664782257165675 Energy: -1.5940288643791032 Energy: -1.3485915063875982 Energy: -1.7188187965281083 Energy: -2.247132872910416 Energy: -1.5598834780409259 Energy: -1.5850447199251323 Energy: -1.1273326986179217 Energy: -1.9880264456320922 Energy: -2.1701419070707213 Energy: -1.5746183411321546 Energy: -1.4643381725055644 Energy: -1.6530037311364159 Energy: -2.132691632211046 Energy: -2.7500590089865318 Energy: -2.0800436897867876 Energy: -1.2870064876799667 Energy: -1.262067359944109 Energy: -1.9809689086966114 minimum gb energy = -4.054740962084525 eV minimum distance = 2.27684666012697 Angstroms sigma value = 33 ======================================== theta = 69.97282751604145 ======================================== Energy: -1.5284547643385176 Energy: -1.5512150772955375 Energy: -1.5731030932318906 Energy: -2.1641537054571764 Energy: -1.3117265780980378 Energy: -0.7182656976775454 Energy: -1.3480264067872942 Energy: -1.8664058708484625 Energy: -1.44438901976592 Energy: -1.3753153298221548 Energy: -1.4202632968678606 Energy: -1.3238855147754003 Energy: -1.5599742923012028 Energy: -1.6801849663094517 Energy: -1.4503325033533068 Energy: -2.570427655970972 Energy: -1.2873037004361751 Energy: -1.8046315561923112 Energy: -1.4196299348042343 Energy: -1.3585372465151722 Energy: -2.19334744580778 Energy: -1.8339340314602477 Energy: -1.9659048281400018 Energy: -1.5546902587261404 Energy: -1.4989397503092825 Energy: -1.6459920437879845 Energy: -1.717941067410863 Energy: -1.9936854056260749 Energy: -1.692032166784681 Energy: -1.2849644703184389 Energy: -1.6598732281705058 Energy: -1.4309414502691629 Energy: -1.3925101541332785 Energy: -1.1640827681146262 Energy: -1.2698713912343509 Energy: -1.464131373202348 Energy: -1.5244706189629997 Energy: -1.4740612816668641 Energy: -1.4995705520865987 Energy: -1.039756555984608 Energy: -1.723390513131902 Energy: -1.7166114021559733 Energy: -1.6036085710096315 Energy: -1.528491613347735 Energy: -1.4862521624349636 Energy: -1.6443381621685424 Energy: -1.4030114620846443 Energy: -1.8364160828096388 Energy: -1.4934616000906296 Energy: -1.9938975705602242 Energy: -1.290969960065619 Energy: -1.3761611138902123 Energy: -2.477289074357381 Energy: -1.4244011741276916 Energy: -1.3184449528660114 Energy: -1.3527610849911142 Energy: -1.9630202473995613 Energy: -1.6641868120672312 Energy: -1.4204289269999868 Energy: -1.3520668980442294 Energy: -1.73974739259301 Energy: -1.830446787244052 Energy: -1.3380966831785843 Energy: -1.299798418909954 Energy: -1.4759478390573328 Energy: -1.3839148601411737 Energy: -1.757110864418336 Energy: -1.1764125683504478 Energy: -1.029355472647214 Energy: -1.3323299287511439 Energy: -1.256963251626783 Energy: -2.311670287520817 Energy: -1.7305209996375344 Energy: -1.1917723916353298 Energy: -1.8865686067075176 Energy: -1.2366948681504386 Energy: -1.4391459877559043 Energy: -1.8220780450025664 Energy: -1.665786333104571 Energy: -1.260132012076555 Energy: -1.452676452953636 Energy: -1.333218676904191 Energy: -1.4566859511898482 Energy: -1.181740378630851 Energy: -1.1616456261379005 Energy: -2.2637740500414183 Energy: -1.3653266273388944 Energy: -1.7767406110792867 Energy: -1.1855488870021027 Energy: -1.3431618458499426 Energy: -1.617561564182956 Energy: -1.8911219252603781 Energy: -1.5359710929561745 Energy: -1.681656916281395 Energy: -1.4923770734136506 Energy: -2.2114264542053808 Energy: -1.2959936112503174 Energy: -1.1417927003049708 Energy: -1.5024967623473582 Energy: -1.8936745071398675 Energy: -1.2480394877613146 Energy: -1.6397965222470918 Energy: -1.6254823106027998 Energy: -1.6400440660637092 Energy: -1.720324330940068 Energy: -1.8100204963626327 Energy: -1.6643826841914684 Energy: -1.738176161774742 Energy: -1.422107840039578 Energy: -1.349610466034112 Energy: -1.406407601555475 Energy: -1.4336719176050678 Energy: -2.1945271015054857 Energy: -1.3628065909260623 Energy: -1.1498639434481202 Energy: -1.5164872490069432 Energy: -1.5267401105859144 Energy: -1.6980259908989 Energy: -1.4408051875550865 Energy: -1.2453473726901887 Energy: -1.799196482515137 Energy: -1.608299484542199 Energy: -1.5854855062079363 Energy: -1.2761593865736014 Energy: -1.4149880358498124 Energy: -1.6635036119893616 Energy: -1.6086028262463334 Energy: -1.3840468526345637 Energy: -1.3128840995958826 Energy: -1.350345777763824 Energy: -1.8795433215675994 Energy: -1.4807286573944758 Energy: -1.2213020212471575 Energy: -1.5702701483717993 Energy: -1.4382898507275927 Energy: -1.4915354115324204 Energy: -1.3672904481441677 Energy: -1.234228223853071 Energy: -1.7794798425353557 Energy: -1.7152808377071542 Energy: -1.605701471822994 Energy: -1.8467122768636357 Energy: -1.345733252862101 Energy: -1.4163160274594535 Energy: -1.5055549406724489 Energy: -1.5487823181953875 Energy: -1.4564803406716853 Energy: -1.5700096521204414 Energy: -1.330947606302275 Energy: -1.304483875251299 Energy: -1.695184969727935 Energy: -1.4515380435524567 Energy: -1.391322811630063 Energy: -1.5152183220635067 Energy: -1.5246159245558342 Energy: -1.860408195131501 Energy: -1.407606198127536 Energy: -1.4443986498801664 Energy: -1.209423616258589 Energy: -1.5905314081306412 Energy: -1.8844218982764291 Energy: -1.535297084463815 Energy: -1.5802942733723258 Energy: -1.560364333935187 Energy: -1.4638725705793962 Energy: -1.7935323418554754 Energy: -1.483122268886456 Energy: -1.9773791322385783 Energy: -1.4781579870367494 Energy: -1.4106245312324976 Energy: -1.5029822203699568 Energy: -1.42754961246876 Energy: -1.5458166358558099 Energy: -1.0987344176419545 Energy: -1.4827458844943107 Energy: -1.8003713316091787 Energy: -1.1770140662706838 Energy: -1.651643074287339 Energy: -1.2435321914376027 Energy: -1.6603177637964857 Energy: -1.6429704622421308 Energy: -1.3813358934289715 Energy: -1.303656365065378 Energy: -1.5976274441531784 Energy: -1.984218892338607 Energy: -1.884275456671001 Energy: -1.5559233527292862 Energy: -1.357668946547808 Energy: -1.5237302789519829 Energy: -2.0398391727201868 Energy: -1.6846498183671887 Energy: -1.4666101177044053 Energy: -1.207155746024464 Energy: -1.44966728513825 Energy: -1.721406387625121 Energy: -1.730680797877247 Energy: -1.3660254116062607 Energy: -1.4194970918096557 Energy: -1.293274778680829 Energy: -1.6467351668785724 Energy: -2.3735004682935994 Energy: -1.2167190932189977 Energy: -1.4108545207366792 Energy: -1.5333113833588634 Energy: -1.1580875008860056 Energy: -1.4772647592909052 Energy: -1.2724081804399336 Energy: -1.5179928403158127 Energy: -1.721940252883841 Energy: -1.9492320452159078 Energy: -1.743439979171048 Energy: -1.3806006688490138 Energy: -1.27259036184925 Energy: -1.6656692242031592 Energy: -1.537576265620646 Energy: -1.3758075046489462 Energy: -1.7153656028965845 Energy: -1.7635072947379744 Energy: -1.5495448477826335 Energy: -1.577833281308062 Energy: -1.4106117115159558 Energy: -1.2831905093883382 Energy: -1.395776808265387 Energy: -1.728720854272288 Energy: -1.8325751315467975 Energy: -1.4075389880865885 Energy: -1.0942425383651344 Energy: -1.850993025467084 Energy: -2.1190293247342558 Energy: -1.786718249713843 Energy: -1.6288108818086586 Energy: -1.2958264594474314 Energy: -1.6194412060033898 Energy: -1.2778233584639154 Energy: -1.57405764493238 Energy: -1.3395984343434042 Energy: -1.273892123754698 Energy: -1.4908879954975887 Energy: -1.2788445099115282 Energy: -1.7579445254145978 Energy: -1.6901268847821904 Energy: -1.494389178629502 Energy: -1.441821799455174 Energy: -1.9385508246828 Energy: -1.488039628950553 Energy: -1.433839047152347 Energy: -1.588068954880779 Energy: -1.3956784768568102 Energy: -1.8154530733407563 Energy: -1.344293561513923 Energy: -1.3264668350523647 Energy: -1.3011688657639304 Energy: -1.482263652171769 Energy: -1.391130456057925 Energy: -1.4502116969276504 Energy: -1.2475563670288725 Energy: -1.3089897411698437 Energy: -1.8491880918814139 Energy: -1.331175079223397 Energy: -1.1922480031839113 Energy: -1.3091099704423517 Energy: -1.585949052914043 Energy: -1.7669167198739584 Energy: -1.7157172333864334 Energy: -1.471092334254603 Energy: -1.636496986342817 Energy: -1.346106299623477 Energy: -1.6777304210542379 Energy: -1.9827313245161202 Energy: -1.364399750818205 Energy: -1.2989689337194332 Energy: -1.5412008427217256 Energy: -1.4722896914103456 Energy: -1.4502347941206917 Energy: -1.5190521721145007 Energy: -1.52282137125595 Energy: -1.4188782253706278 Energy: -2.1637881605513725 Energy: -1.6963678645518268 Energy: -1.5909446435304069 Energy: -1.5201477317052776 Energy: -1.5834952003167715 Energy: -1.7033850095930632 Energy: -1.4941884799282652 Energy: -1.5004674525120836 Energy: -1.2561161380105164 Energy: -1.837660775661414 Energy: -1.8199717567263403 Energy: -1.5391379776510292 Energy: -0.926340285047161 Energy: -1.5126288362684313 Energy: -1.5489588277601058 Energy: -1.8131521242585278 Energy: -1.700809577922526 Energy: -1.4936429450687332 Energy: -1.6004267374692729 Energy: -1.3140116079057649 Energy: -1.5720659292364711 Energy: -1.7792034608671277 Energy: -1.559433094081986 Energy: -1.5087967564015154 Energy: -1.6847998172640626 Energy: -1.221703880133869 Energy: -1.8588397480913472 Energy: -1.4550753106860081 Energy: -1.5441811457389911 Energy: -1.6755934481348083 Energy: -1.3753238451545924 Energy: -1.3850634698566673 Energy: -1.6874263907491507 Energy: -1.6214871148932526 Energy: -1.5889077307335748 Energy: -1.493146458628638 Energy: -1.8935179651134748 Energy: -1.5532685101048007 Energy: -1.7505751594457337 Energy: -1.3193586414103882 Energy: -1.4019969890144555 Energy: -1.0924339387513142 Energy: -1.454754614177705 Energy: -1.3698667514963987 Energy: -1.3338069884749144 Energy: -1.3307244813804118 Energy: -1.4677772787152434 Energy: -1.5066688460723956 Energy: -1.3409177022221301 Energy: -1.7191868374592214 Energy: -1.6646907170200327 Energy: -1.8461090967331086 Energy: -1.474157758230105 Energy: -1.4494187555533455 Energy: -1.2954993044339227 Energy: -1.8817098210634224 Energy: -1.9332842620713913 Energy: -1.359375818208325 Energy: -1.9035120470942581 Energy: -1.1771563935483949 Energy: -1.9100251156975696 Energy: -1.367672647713406 Energy: -1.203604790017037 Energy: -1.4031740180299128 Energy: -1.3462329109110567 Energy: -1.850317922941476 Energy: -1.3780508488356413 Energy: -1.593873642641068 Energy: -1.4379053361321845 Energy: -1.3579269313001183 Energy: -1.5106507427262534 Energy: -1.4558610547718567 Energy: -1.315941334077606 Energy: -1.239681242244523 Energy: -1.3519386915945917 Energy: -1.3813195342245326 Energy: -1.3489628710069157 Energy: -1.4197450429356349 Energy: -1.4506564807393787 Energy: -1.096860552371566 Energy: -1.630853829949243 Energy: -1.2559398660696328 Energy: -1.3357258960326917 Energy: -1.5164229234629936 Energy: -1.4882854902993818 Energy: -1.2624729611608796 Energy: -1.5026472677791272 Energy: -1.5950702074079224 Energy: -1.6143559800181462 Energy: -2.075147832154305 Energy: -1.2011841443089206 Energy: -1.6652699427956177 Energy: -1.3148754649887517 Energy: -1.546702287595918 Energy: -1.2614443844486294 Energy: -2.041923396240465 Energy: -1.365616449804911 Energy: -1.6422816103857796 Energy: -1.2715935778671192 Energy: -1.5693797454256617 Energy: -1.2743727336122366 Energy: -1.1285594452309817 Energy: -1.3414490400875105 Energy: -1.3705953215989397 Energy: -1.7988089330508623 Energy: -1.561510436319252 Energy: -2.098096918392639 Energy: -1.3439217169351794 Energy: -1.3574170258321325 Energy: -1.6413536948521659 Energy: -1.8284030975619383 Energy: -1.4642964281445272 Energy: -1.340169260927023 Energy: -2.2098487105467894 Energy: -1.409078237051593 Energy: -1.6539239272543507 Energy: -1.192440172289303 Energy: -1.31969413405488 Energy: -1.6096851601690056 Energy: -1.446716220470015 Energy: -1.4156062017697442 Energy: -1.190240777814536 Energy: -1.3197869113798828 Energy: -1.5211829206380687 Energy: -1.7978692440608228 Energy: -1.223022502973702 Energy: -1.5026867751759772 Energy: -1.3860579922167255 Energy: -1.637925466007668 Energy: -1.8410020519914185 Energy: -1.5180148654313348 Energy: -1.1561906024421709 Energy: -1.5542789318794097 Energy: -1.5561674737377416 Energy: -1.313441236652767 Energy: -2.7535696193207757 Energy: -1.2741368382969331 Energy: -2.6899303460462605 Energy: -1.7642883283155704 Energy: -1.679182856012561 Energy: -1.6702258575485176 Energy: -1.7787892831564216 Energy: -1.8347997074529117 Energy: -1.616158602034769 Energy: -1.2449643890287352 Energy: -1.277562345641045 Energy: -1.292311954760121 Energy: -1.6031627245463127 Energy: -1.7715736511601707 Energy: -1.4094184340135656 Energy: -1.2392568747844805 Energy: -1.410004878886851 Energy: -1.622801174468892 Energy: -1.2821136328691518 Energy: -1.5933030712119869 Energy: -1.8637885149592377 Energy: -3.168458242121867 Energy: -1.8473282148586145 Energy: -1.4036509696991897 Energy: -1.7140302263174523 Energy: -1.5252682045220054 Energy: -2.9043527481035887 Energy: -1.7387834252887695 Energy: -1.928823729377069 Energy: -1.4683935107757058 Energy: -1.2636836029504956 Energy: -1.3671908833099755 Energy: -2.102338013554929 Energy: -1.5236818960947003 Energy: -1.657443147753698 Energy: -1.5440008244134964 Energy: -1.6658764685042404 Energy: -2.1178472631852934 Energy: -1.5610689286923771 Energy: -1.2835800630524736 Energy: -1.5401533740362479 Energy: -1.4886626830393743 Energy: -1.9791172792842797 Energy: -1.470660074853964 Energy: -1.4374697507544918 Energy: -1.565913117676473 Energy: -1.34645314544701 Energy: -2.22399116237896 Energy: -1.6438895740403243 Energy: -2.004180024227573 Energy: -1.318226148099187 Energy: -1.5713924595613187 Energy: -1.897653632833605 Energy: -1.8563745563253895 Energy: -1.5559370725496917 Energy: -1.710222216841096 Energy: -1.6939813795249652 Energy: -2.0146069320468967 Energy: -1.3713542193810828 Energy: -1.1787148578546003 Energy: -1.4518524124389551 Energy: -1.3761273275459043 Energy: -2.094697635223818 Energy: -1.7403905044112475 Energy: -1.6238887779358726 Energy: -1.4891904892779506 Energy: -1.806322373626785 Energy: -1.9640091828814725 Energy: -1.6685809047417932 Energy: -1.7428612446397564 Energy: -1.8290388220824287 Energy: -1.7188254768308504 Energy: -1.6102126898436662 Energy: -1.1847586448477974 Energy: -1.5540645990159734 Energy: -1.919989281202857 Energy: -1.6337335549148997 Energy: -2.232731349212618 Energy: -1.680440012772574 Energy: -1.3137247667954575 Energy: -1.300055945835667 Energy: -1.5014125617558727 Energy: -1.384491831604352 Energy: -1.4281579331637149 Energy: -1.5401203970208164 Energy: -1.3168762930325097 Energy: -1.4637379695233435 Energy: -1.301570152143854 Energy: -1.4251641436507625 Energy: -1.3323114418676314 Energy: -1.3076433489372943 Energy: -1.692775788510655 Energy: -1.6846448654194592 Energy: -1.285826117537458 Energy: -1.5806871734796781 Energy: -1.3153052290056084 Energy: -1.3711018039715008 Energy: -1.9257444853924095 Energy: -1.3767241786230295 Energy: -1.2856643031909367 Energy: -1.6720877942037438 Energy: -1.2975207120108785 Energy: -1.4838396200551753 Energy: -1.5534407803092274 Energy: -1.34811518472374 Energy: -1.3431379234456566 Energy: -1.5631220848396579 Energy: -1.5428744863870112 Energy: -1.462809809143934 Energy: -1.443153308825646 Energy: -1.4852471339758235 Energy: -1.1360607719393132 Energy: -1.851645958800959 Energy: -1.6142031264639247 Energy: -1.3577551116025908 Energy: -1.1307912935632642 Energy: -1.3787526479490093 Energy: -1.5117501700095377 Energy: -1.5395751029065912 Energy: -1.1724851253109911 Energy: -1.5560192342556651 Energy: -1.255063456727161 Energy: -1.8616515769099762 Energy: -1.4269261843319967 Energy: -2.0598777853266714 Energy: -1.5240397127019891 Energy: -1.674964605665135 Energy: -1.6976864751709881 Energy: -1.6183178424826155 Energy: -1.1948686919160767 Energy: -2.1058488469139105 Energy: -1.4270003738283739 Energy: -1.853942585396649 Energy: -1.4959085909621685 Energy: -1.2418403999503707 Energy: -1.4543005289854811 Energy: -1.579314948880077 Energy: -1.8233504344242362 Energy: -1.360543968259732 Energy: -1.743563713232219 Energy: -1.4034244387801798 Energy: -1.486136263141758 Energy: -1.1048932034343277 Energy: -1.8045614459068287 Energy: -1.4559248198614292 Energy: -1.313710374241547 Energy: -1.8215540365596146 Energy: -1.3080249832536641 Energy: -1.481531693384874 Energy: -1.6031894456786184 Energy: -1.305002674219317 Energy: -1.7190256154366679 Energy: -1.949349530548033 Energy: -1.466003051661586 Energy: -1.4244075632061353 Energy: -1.5656955361193328 Energy: -1.654436059241133 Energy: -1.7304845637095112 Energy: -1.5108346067043386 Energy: -1.3529204301288331 Energy: -1.5163233660461457 Energy: -2.241027572887318 Energy: -1.457590989393718 Energy: -1.6032897401401538 Energy: -1.2227383843080768 Energy: -1.620995154278911 Energy: -1.897087183146311 Energy: -1.4834205945755214 Energy: -1.3109679974066832 Energy: -1.4120446783510994 Energy: -1.24308287117351 Energy: -1.9106919341190491 Energy: -1.250233427034912 Energy: -1.5308606606750959 Energy: -1.9604824731518975 Energy: -1.3500865256274375 Energy: -1.4252831143260214 Energy: -1.494216871979078 Energy: -1.3946901053750638 Energy: -1.4304063043842072 Energy: -1.795673501204524 Energy: -2.624197815519206 Energy: -1.327339250889304 Energy: -0.9835727583799573 Energy: -1.5074930786819944 Energy: -1.9061700766279677 Energy: -1.4162376839090915 Energy: -1.4088661251245873 minimum gb energy = -3.168458242121867 eV minimum distance = 2.22225398165831 Angstroms sigma value = 219 ======================================== theta = 78.46304096718453 ======================================== Energy: 0.43681169516037643 Energy: -1.180930970278234 Energy: -0.3362164314614223 Energy: -0.33615243506478437 Energy: -1.067693075491432 Energy: 0.16222489846316462 Energy: -1.1467603025851694 Energy: -0.2370830368569901 Energy: -0.3637711067496997 Energy: -1.070128989461032 Energy: 0.328749984476286 Energy: -1.371608641525058 Energy: -0.4009328732412871 Energy: -0.40816755582871617 Energy: -0.42383993669963455 Energy: 0.16743248600733274 Energy: -1.1884504136974539 Energy: -1.1122045341638662 Energy: -0.4084798086306071 Energy: -0.42544326482405237 Energy: -1.2397777433458455 Energy: -0.3810865005763944 Energy: -1.3285249027927712 Energy: -1.1773606448860314 Energy: 0.23646669793613978 Energy: -1.213712138044568 Energy: 0.33438087436764363 Energy: 0.1883195039658414 Energy: -1.2910506170362404 Energy: 0.22947776384615903 Energy: -1.0436470060955712 Energy: -0.21997075813424463 Energy: -0.3266589867150584 Energy: -1.2469998800001632 Energy: -0.5150337775819682 Energy: -0.37683445910580127 Energy: -0.2205441927563684 Energy: -0.33448664971995073 Energy: -1.248157356435743 Energy: 0.2819891074976049 Energy: -1.2435966401491487 Energy: 0.24233791117852793 Energy: 0.39073952131823697 Energy: 0.17957020997644038 Energy: 0.34542330110640956 Energy: -1.2403114802840303 Energy: 0.3932337491484215 Energy: -1.2281817509768445 Energy: 0.038146683108769765 Energy: 0.39070797556091685 Energy: -0.25008067646560705 Energy: 0.11949387500440163 Energy: -1.2348123320278623 Energy: -1.0585956797764204 Energy: -0.4264165796053577 Energy: -0.3195517647171239 Energy: -0.9551157337821775 Energy: -0.7422879839217619 Energy: -0.8597319947184824 Energy: -0.4276988262860519 Energy: -1.2074673456853897 Energy: 0.11421044363234942 Energy: -0.4990413775611187 Energy: -0.926062001854743 Energy: -1.102664661406985 Energy: -1.244830313556921 Energy: 0.11390089859539823 Energy: -0.295103413107459 Energy: 0.27751858758081316 Energy: -1.1097039702336273 Energy: -0.42014268156113277 Energy: 0.32831335440731046 Energy: -0.17921697655491636 Energy: 0.15372898107620248 Energy: -0.9969213757362537 Energy: -0.41927610001465776 Energy: 0.21871849676445718 Energy: -0.31436328639812894 Energy: -0.46396753589618506 Energy: -0.994520149013818 Energy: 0.07116520026997618 Energy: -0.4231523861053794 Energy: 0.13875104442930974 Energy: 0.08880970682141433 Energy: -0.1811897089405958 Energy: 0.046172939205253824 Energy: -1.1803242746274771 Energy: 0.13239828712446525 Energy: 0.10198819015975252 Energy: -1.064247136154529 minimum gb energy = -1.371608641525058 eV minimum distance = 2.26927114350171 Angstroms sigma value = 15 ======================================== theta = 88.83061719438597 ======================================== Energy: -1.6692430054492837 Energy: -1.0729038848780394 Energy: -5.31026926126474 Energy: -2.864574747294209 Energy: -5.806480969615036 Energy: -3.497836841253464 Energy: -1.405144765971102 Energy: -2.8020042425159724 Energy: -2.7973798659013593 Energy: -4.579120591416819 Energy: -2.6382541691805397 Energy: -2.28426810114417 Energy: -2.213892552834981 Energy: -1.7246215085539969 Energy: -2.436087748419455 Energy: -2.2463330611580186 Energy: -2.4841012515831813 Energy: -3.052213391626423 Energy: -2.5545779124021815 Energy: -3.308905857566288 Energy: -2.133608511053703 Energy: -1.761210535802162 Energy: -3.5452183645447612 Energy: -2.3551888289468845 Energy: -2.291544540105704 Energy: -3.0982741640805713 Energy: -2.393718436038301 Energy: -3.231441923043967 Energy: -2.2983650024693456 Energy: -2.9062264409458956 Energy: -4.883028105737281 Energy: -2.083075485921295 Energy: -2.3160365152799565 Energy: -3.2647191828638644 Energy: -2.3499998074143535 Energy: -2.1300929759339855 Energy: -3.486889819151648 Energy: -3.405021840176277 Energy: -2.0670308429232627 Energy: -3.8528203186100596 Energy: -5.584066134515027 Energy: -2.4094969758479454 Energy: -2.521922269934177 Energy: -1.6918827599650998 Energy: -4.025994794621907 Energy: -2.4014272575233626 Energy: -3.374583975274607 Energy: -4.3454435489437895 Energy: -2.191894453541257 Energy: -3.088360779007928 Energy: -1.732892316921155 Energy: -3.6398040862433367 Energy: -2.122349904368709 Energy: -6.043569440001037 Energy: -3.7400369589731057 Energy: -2.343933205434335 Energy: -2.129702382541807 Energy: -4.930294258001157 Energy: -1.9366973663173304 Energy: -6.236344309869153 Energy: -2.09158914204907 Energy: -2.561575225133583 Energy: -2.7128159510563665 Energy: -5.510068678633634 Energy: -2.665869073677756 Energy: -1.6727384820487596 Energy: -1.573760147976398 Energy: -2.7046338115517825 Energy: -6.1163772968360925 Energy: -1.6683109907075608 Energy: -3.6963308694183397 Energy: -2.5628969085009436 Energy: -2.803515035571717 Energy: -2.6394825950464793 Energy: -2.3359943258475835 Energy: -4.207540333127126 Energy: -1.7884933745462555 Energy: -1.3459824644642842 Energy: -3.6170485753457964 Energy: -3.308804955766012 Energy: -2.996775989740231 Energy: -1.9554589906082058 Energy: -1.5494131669704387 Energy: -2.2907455592378865 Energy: -2.0563216717452284 Energy: -4.319714772037919 Energy: -1.7979303445201364 Energy: -1.6875479245251772 Energy: -2.588971700500646 Energy: -4.280502738031833 Energy: -2.128546743680569 Energy: -1.8144009419334002 Energy: -3.90087851411054 Energy: -2.267454699537178 Energy: -1.7507069097412682 Energy: -1.8153516950261424 Energy: -1.8697922742437094 Energy: -1.8324445940903793 Energy: -2.005059417115332 Energy: -4.099233053090554 Energy: -5.964110164871104 Energy: -3.6735425187709176 Energy: -1.9774689143180015 Energy: -1.91240420048787 Energy: -2.432501365229683 Energy: -3.9539199478274543 Energy: -3.5662363119104556 Energy: -4.794796251147601 Energy: -1.8576200701621897 Energy: -2.597617464102031 Energy: -6.335143271473662 Energy: -1.8711574165709433 Energy: -3.1024926605876137 Energy: -2.8073406736281066 Energy: -4.790127372281389 Energy: -5.364196968567318 Energy: -1.48557914709313 Energy: -1.6968755980433081 Energy: -3.715405079506309 Energy: -5.210786299527529 Energy: -5.747650354808013 Energy: -1.6826209133023213 Energy: -1.988081175331368 Energy: -3.6251599557394725 Energy: -5.112081010024078 Energy: -5.054923033021746 Energy: -1.620443773187986 Energy: -2.7157011251677003 Energy: -4.4919275359320565 Energy: -4.766331944198368 Energy: -1.6758565572360877 Energy: -2.396744395385778 Energy: -5.714647194892143 Energy: -1.965327559829438 Energy: -3.800719063209021 Energy: -3.1030387000586788 Energy: -4.11436879041842 Energy: -2.3992265235275485 Energy: -2.266569903600959 Energy: -4.193544302008767 Energy: -1.483543234657603 Energy: -6.53099625700939 Energy: -2.6640116816834065 Energy: -1.9871488161110398 Energy: -1.778038606864784 Energy: -1.9088726371651372 Energy: -7.079884889264286 Energy: -2.212318612594899 Energy: -1.814897760494844 Energy: -2.0141913859754093 Energy: -2.4975060001584097 Energy: -1.8309336089933277 Energy: -3.165037498748269 Energy: -1.8519934864287693 Energy: -4.7197974653026105 Energy: -1.9716777657226938 Energy: -1.8210728932397757 Energy: -2.315750894355411 Energy: -4.483233361993813 Energy: -4.347938990869357 Energy: -2.5409007636689207 Energy: -2.329567419440755 Energy: -5.355115739249276 Energy: -2.6373652724935654 Energy: -5.413247585981759 Energy: -2.2621867531692064 Energy: -2.289398205014506 Energy: -2.092655052897028 Energy: -1.9849075767737088 Energy: -5.569597579874482 Energy: -2.017925426175243 Energy: -2.796017060898658 Energy: -1.6261252561049024 Energy: -2.4277662377230262 Energy: -2.3621955639264938 Energy: -2.4761308626599914 Energy: -2.8417933796141575 Energy: -2.3256789802191244 Energy: -1.911441486809359 Energy: -2.87107508057309 Energy: -2.2220229993622613 Energy: -2.2152992999318317 Energy: -2.1665290179771346 Energy: -3.0404628981425255 Energy: -2.2259981749316493 Energy: -4.739076568029176 Energy: -2.2079864902687723 Energy: -3.4508895737091034 Energy: -2.882857400702365 Energy: -4.9131975612668 Energy: -6.414939334591155 Energy: -3.1530339066781172 Energy: -1.925939996239251 Energy: -2.5992976393061378 Energy: -2.1387670401360888 Energy: -6.745706946831709 Energy: -2.8974254865391615 Energy: -3.882994835509742 Energy: -2.353920543188176 Energy: -4.539415164102653 Energy: -2.029865184961342 Energy: -2.7694681317274408 Energy: -5.065047743542158 Energy: -3.2775184045576795 Energy: -2.0528856786513514 Energy: -2.382858496809038 Energy: -2.6636063672610106 Energy: -3.083261188632911 Energy: -3.5824248726289634 Energy: -2.0625821703892626 Energy: -5.2079011164551785 Energy: -6.394786622357429 Energy: -4.054934924257705 Energy: -2.5452950461052724 Energy: -2.02018570067214 Energy: -2.4783043797456266 Energy: -4.090316671485053 Energy: -6.215592550153436 Energy: -1.8620852890799546 Energy: -1.7991992304561821 Energy: -1.833791522523979 Energy: -1.94904925517774 Energy: -3.73574646300413 Energy: -3.6776318554938365 Energy: -1.99637689571218 Energy: -4.567216525184639 Energy: -1.7533434223282527 Energy: -1.9188688677639556 Energy: -2.027407549667038 Energy: -2.4142934774273543 Energy: -2.978022031310522 Energy: -6.477099899510239 Energy: -1.9058700148223233 Energy: -2.876324277542874 Energy: -1.6940677832095237 Energy: -1.8817502541268643 Energy: -2.3859024488527454 Energy: -5.775509379789083 Energy: -2.478346794594183 Energy: -1.9875825676220678 Energy: -2.0674197017503433 Energy: -1.8209018763896534 Energy: -2.074660091136935 Energy: -2.6888507365027103 Energy: -1.976274093646125 Energy: -1.7787770321256982 Energy: -2.2526497990957197 Energy: -1.8152075571491386 Energy: -6.69830649560004 Energy: -1.8150008699434024 Energy: -3.251067865055835 Energy: -1.8891001649617443 Energy: -2.2312790827468474 Energy: -4.0228243947602405 Energy: -2.528227875062499 Energy: -2.9450674356680926 Energy: -1.8635492403834528 Energy: -1.6986316244857822 Energy: -5.684082119876767 Energy: -1.800196277936754 Energy: -2.774278628482155 Energy: -5.950197735946195 Energy: -2.253276792806227 Energy: -4.416081526945287 Energy: -2.207270034187758 Energy: -1.8870382182160723 Energy: -5.6847173825695725 Energy: -2.0970817329181695 Energy: -2.4102381529999604 Energy: -1.9770194695111443 Energy: -1.6902412716303552 Energy: -4.909852745958575 Energy: -3.313177425303876 Energy: -1.8158069871367377 Energy: -5.155245915785079 Energy: -1.4362847597430892 Energy: -3.794831428417148 Energy: -2.5313285213394456 Energy: -6.17733676170992 Energy: -3.6255296797491714 Energy: -1.7748244478063193 Energy: -2.187413806648553 Energy: -1.9124152866141744 Energy: -3.7188549174283745 Energy: -6.336523712085066 Energy: -1.4480966549482686 Energy: -1.3318064840788588 Energy: -3.827749843338064 Energy: -4.2720750758989245 Energy: -2.800404757865345 Energy: -2.7733463273011196 Energy: -1.8441219793081527 Energy: -2.3743574149844755 Energy: -1.9442349199639473 Energy: -2.2235465616736914 Energy: -1.892105295223494 Energy: -1.882675956024858 Energy: -2.1617704900223416 Energy: -2.802566541071719 Energy: -3.4345105386227304 Energy: -2.438738537865116 Energy: -1.793481837701857 Energy: -1.9555251744075932 Energy: -2.034504560438612 Energy: -6.2254876729647295 Energy: -1.7833708077643793 Energy: -2.166854960939496 Energy: -1.7883742092607438 Energy: -3.7315413462564506 Energy: -1.717477009917132 Energy: -2.006702006751914 Energy: -2.2028993686131426 Energy: -3.0818826206794565 Energy: -3.7105463373280965 Energy: -1.766661374767267 Energy: -1.6514778487626747 Energy: -1.5440393244518447 Energy: -3.003907599034691 Energy: -2.3102199902637524 Energy: -2.449672485987471 Energy: -2.1389068747737823 Energy: -3.123231150375541 Energy: -3.2564519328393002 Energy: -2.3756480061858416 Energy: -2.421303257758593 Energy: -5.662084804455399 Energy: -1.415037637492058 Energy: -3.022898134896976 Energy: -2.9156267473548545 Energy: -1.9419493745634755 Energy: -1.7064612238941383 Energy: -2.890917728835007 Energy: -3.120149299507642 Energy: -1.8683649017812713 Energy: -1.9528934532119688 Energy: -1.6184564959798657 Energy: -1.8392740358699087 Energy: -1.6310310455658166 Energy: -3.4979020674434502 Energy: -4.3618201916785395 Energy: -4.799174399116175 Energy: -1.6712947756160164 Energy: -1.4918867069109634 Energy: -3.1532173906050733 Energy: -3.8570956327944637 Energy: -2.986402664939381 Energy: -1.6121678169497053 Energy: -1.72152138674426 Energy: -4.419630531433396 Energy: -6.369388054068065 Energy: -1.9901027149004342 Energy: -5.893509932582013 Energy: -1.7075005552994469 Energy: -2.108143153267954 Energy: -2.001046883877504 Energy: -1.8892601971284686 Energy: -3.8968062675237554 Energy: -1.4162164457190827 Energy: -2.0160598824706395 Energy: -3.7226222008254153 Energy: -1.8116731524013172 Energy: -3.8434317094218375 Energy: -5.31647183944569 Energy: -1.9630089859052884 Energy: -2.0227942209066847 Energy: -3.310635930942922 Energy: -2.299794172260148 Energy: -2.01824900246597 Energy: -1.9543493636596987 Energy: -1.9970815194544147 Energy: -3.007167523151077 Energy: -1.7132118185822998 Energy: -2.6396018064662523 Energy: -2.6063871877081426 Energy: -2.5620900795207193 Energy: -5.7614770839915606 Energy: -3.1959909851300434 Energy: -1.9345053947948605 Energy: -3.763960758667282 Energy: -2.592596578215288 Energy: -6.072022444375244 Energy: -2.1843555116326865 Energy: -2.3428033164206115 Energy: -1.8272324760589176 Energy: -2.1488346540608796 Energy: -5.302244968628239 Energy: -2.2450117934092457 Energy: -4.88891161766808 Energy: -2.8851311863145304 Energy: -4.588934497797813 Energy: -2.375538075237885 Energy: -5.155447334238532 Energy: -2.2866390209011875 Energy: -2.613535176759991 Energy: -5.087550136387108 Energy: -2.4136599410941373 Energy: -4.102952963522389 Energy: -4.293637834028445 Energy: -1.698296941425453 Energy: -2.08259761308654 Energy: -2.0422844165702907 Energy: -3.889287861666236 Energy: -2.363261013243473 Energy: -1.6902968277045307 Energy: -1.677639303865965 Energy: -1.901266350479582 Energy: -2.1352834940386165 Energy: -2.6986729769043682 Energy: -5.036912046374687 Energy: -2.5547280364422082 Energy: -3.2617448708212096 Energy: -1.8242609575973006 Energy: -1.8710753899047206 Energy: -2.7678563181189366 Energy: -2.3996115677114793 Energy: -1.9939322312340821 Energy: -1.8106867191694207 Energy: -1.864472300496217 Energy: -3.5398584626126266 Energy: -2.6413804579722315 Energy: -1.8791639031246592 Energy: -2.015957776435357 Energy: -1.7015428135114605 Energy: -2.9619603544040154 Energy: -2.24220004186935 Energy: -1.88364523313897 Energy: -2.447570278476251 Energy: -2.077745330265105 Energy: -1.6941526297281848 Energy: -3.194610618327166 Energy: -3.1444108489921243 Energy: -4.540170688451625 Energy: -3.338103134808772 Energy: -2.9346727161287474 Energy: -1.9024642185453189 Energy: -3.5267867060155034 Energy: -4.305307414130636 Energy: -2.8928448978647165 Energy: -1.4240847876860583 Energy: -6.169990946588006 Energy: -3.3772425920928857 Energy: -4.181716268022144 Energy: -2.775200568514504 Energy: -2.9265070035796383 Energy: -1.5778916995429455 Energy: -3.8198877336085575 Energy: -2.428569722744565 Energy: -2.6535763687811103 Energy: -3.7072871089920234 Energy: -2.0907972480149586 Energy: -6.352606983376746 Energy: -2.373863684471526 Energy: -2.137158052474527 Energy: -2.653436693625616 Energy: -1.8218270041755305 Energy: -1.932457141899327 Energy: -1.8182565399307955 Energy: -2.1383680350784524 Energy: -2.62030059066711 Energy: -3.060433417121914 Energy: -1.8313834051755804 Energy: -6.266428982172663 Energy: -2.1897906102281564 Energy: -4.0817522386661205 Energy: -2.3052339850379346 Energy: -1.9319481914095364 Energy: -3.1189168502389344 Energy: -2.0893499657352277 Energy: -3.449022890237709 Energy: -3.287358578768382 Energy: -1.6732518726710233 Energy: -4.417882295483729 Energy: -3.227123698546505 Energy: -6.042498015211198 Energy: -1.596488130898533 Energy: -4.2960227404563245 Energy: -2.5508580855592604 Energy: -2.486016411290672 Energy: -2.2027282077488493 Energy: -1.6904108108835312 Energy: -3.3214864165205675 Energy: -2.466779700239105 Energy: -3.8049803133352014 Energy: -6.664191684148605 Energy: -4.567520308937157 Energy: -3.449622999904752 Energy: -2.4517041854938597 Energy: -1.9067712376791892 Energy: -5.874822420895124 Energy: -5.916388664893526 minimum gb energy = -7.079884889264286 eV minimum distance = 2.25165442454689 Angstroms sigma value = 293 ======================================== theta = 91.16938280561406 ======================================== Energy: -0.9756192553503283 Energy: -0.9716036840149258 Energy: -1.2636784673228685 Energy: -1.034112966196749 Energy: -1.101047718532147 Energy: -0.7523581446781102 Energy: -1.7897689324976052 Energy: -1.7465213440022809 Energy: -0.8249899309810835 Energy: -1.2350085377024649 Energy: -1.4356680683090293 Energy: -1.7939047449047087 Energy: -0.9821858969621102 Energy: -1.1491714280810466 Energy: -1.2234761060029977 Energy: -1.5135065353060486 Energy: -1.4858757468027883 Energy: -1.5766455029926902 Energy: -1.013240331490654 Energy: -1.866387107565315 Energy: -1.6986153425006438 Energy: -1.0541979540376345 Energy: -1.0409517974565157 Energy: -1.3715938120355236 Energy: -0.8161241508594668 Energy: -0.8445265204309219 Energy: -1.1837737847142882 Energy: -1.107950728444092 Energy: -1.4805594915011577 Energy: -1.3938511539994622 Energy: -1.4773478810783947 Energy: -1.2318014010548315 Energy: -1.231374251509633 Energy: -1.239381496281305 Energy: -0.9488159725129917 Energy: -1.037934852340378 Energy: -1.3206480648931178 Energy: -1.3149558954933767 Energy: -1.407448146790187 Energy: -0.8429990332794013 Energy: -1.3852467943380589 Energy: -1.0841157344200416 Energy: -1.4137284721326926 Energy: -1.4226237681222806 Energy: -1.3848416522937086 Energy: -1.4747614589711602 Energy: -1.084044243080368 Energy: -1.9631839663955748 Energy: -2.3341955408085733 Energy: -0.9731200419637214 Energy: -1.7692943620520571 Energy: -1.8833878438078562 Energy: -1.4514757349883671 Energy: -1.3375889394223843 Energy: -1.31795082651709 Energy: -1.2098881982937775 Energy: -0.8833103968499403 Energy: -1.1272876275949992 Energy: -1.281152300728601 Energy: -1.181261976555489 Energy: -1.4167684549157882 Energy: -1.2061204364109823 Energy: -1.3298301084154047 Energy: -1.814877914703328 Energy: -1.5921599146041074 Energy: -1.5664228212676587 Energy: -0.8814634864103145 Energy: -1.3411717718281253 Energy: -1.1801134140802692 Energy: -2.1436394764701383 Energy: -1.3939205247113613 Energy: -1.217586744201263 Energy: -1.8958015289254826 Energy: -0.93112967029323 Energy: -1.1907672447334394 Energy: -1.5705096740101627 Energy: -1.4819706699048625 Energy: -1.1500616909955088 Energy: -1.0205023753323743 Energy: -1.4514486719090516 Energy: -1.7940940292675884 Energy: -1.9977137021112181 Energy: -1.513672568826301 Energy: -1.5130513598289743 Energy: -1.4391174251620669 Energy: -1.3048569689041494 Energy: -1.3252420501765099 Energy: -1.167235638364309 Energy: -2.936744564505398 Energy: -2.067051164913144 Energy: -1.2325403896539724 Energy: -0.9913153676077128 Energy: -1.8009278463869374 Energy: -2.169845838369341 Energy: -1.294879920843722 Energy: -1.1476855227772067 Energy: -1.2253160127043037 Energy: -1.0190776022649222 Energy: -1.2665331068046406 Energy: -1.5513546127562907 Energy: -1.1657229128766795 Energy: -1.0026657261608565 Energy: -0.8803098628966265 Energy: -0.7711723494980945 Energy: -0.7203026576487132 Energy: -1.5463700982927224 Energy: -1.2665296248269946 Energy: -0.7488279373127763 Energy: -1.0757837828187355 Energy: -0.7741594983729745 Energy: -1.1608769665735348 Energy: -0.9975182318728577 Energy: -1.2561627182913015 Energy: -1.2064728959867874 Energy: -1.0253521913925714 Energy: -1.3797976528284128 Energy: -1.3281592655267445 Energy: -1.4895743990502956 Energy: -1.2797039911332246 Energy: -1.0214617261983738 Energy: -1.4486095691757903 Energy: -2.08063797693593 Energy: -0.8247047737158064 Energy: -1.1839419698974338 Energy: -1.0132690961020552 Energy: -1.3024002021373045 Energy: -1.2148198894439195 Energy: -1.1589775128058766 Energy: -1.3059283646697493 Energy: -1.6388878645183225 Energy: -1.4771782421595032 Energy: -0.8403069243238365 Energy: -1.1608524134228428 Energy: -1.5071761530624643 Energy: -1.6484558632224484 Energy: -1.415664827665663 Energy: -0.8222488431341083 Energy: -0.8086209539585822 Energy: -1.3043230655088685 Energy: -0.8187809780001347 Energy: -1.352304594611417 Energy: -1.9548889221033205 Energy: -1.11903746547159 Energy: -1.308186251628033 Energy: -1.248668514541021 Energy: -1.1585385833022082 Energy: -1.5055517635103723 Energy: -1.49287251034871 Energy: -0.910236445933605 Energy: -0.8957917282853131 Energy: -1.652983240422997 Energy: -1.3151642088072706 Energy: -1.807601375728536 Energy: -1.1503655704660127 Energy: -1.21274711592381 Energy: -1.9146266710308888 Energy: -1.5630048579223013 Energy: -1.2595737848146413 Energy: -1.5800495894590267 Energy: -1.7486019003750348 Energy: -2.0214045101936016 Energy: -1.5698201788876336 Energy: -1.5879558146697925 Energy: -1.2483718612580172 Energy: -0.9864975082582156 Energy: -1.0978596620516767 Energy: -1.05840777742612 Energy: -1.064159853640145 Energy: -1.2738076556355447 Energy: -1.2497494490022916 Energy: -1.1257538595693468 Energy: -1.8360858229070582 Energy: -1.1592502967860205 Energy: -0.7886572535275765 Energy: -1.3274386577329222 Energy: -1.1754597418280552 Energy: -1.3164595195386266 Energy: -1.4069149963539573 Energy: -2.1625332671509976 Energy: -1.4642309585729365 Energy: -1.8693185537274304 Energy: -1.1233688220858364 Energy: -1.4791801710652608 Energy: -1.5393647053382724 Energy: -1.5153413011039756 Energy: -1.4422404471756463 Energy: -1.7903165748722558 Energy: -0.9911329868811765 Energy: -1.199479204738353 Energy: -0.9215797875143148 Energy: -1.6020840782634231 Energy: -1.0371227685292421 Energy: -1.131761073320522 Energy: -1.622335524268121 Energy: -1.4551832319995741 Energy: -0.7198243345813661 Energy: -2.015604185689065 Energy: -0.8889682543431442 Energy: -1.6133167793522283 Energy: -1.1402844607316311 Energy: -0.7542091122679908 Energy: -1.3796174184373589 Energy: -0.9683606389187979 Energy: -0.9261468326048916 Energy: -1.213964609781227 Energy: -1.0138312470857687 Energy: -1.802418474115351 Energy: -2.0973947704609515 Energy: -0.8165590388814393 Energy: -1.4365561890277188 Energy: -1.2026629987167166 Energy: -1.1162107874160687 Energy: -0.8018285578204892 Energy: -1.6386054114244002 Energy: -1.2411839245979606 Energy: -1.1222186064103796 Energy: -1.0451455584634561 Energy: -1.552168578622623 Energy: -1.661994362886382 Energy: -1.621585014698992 Energy: -1.4737755684142273 Energy: -0.8450219983557028 Energy: -1.9706763380602434 Energy: -1.5590619419933398 Energy: -1.2714030790095747 Energy: -1.8011066478686713 Energy: -1.7366223416171864 Energy: -1.5776075237485505 Energy: -1.227486214043799 Energy: -1.3769779157456052 Energy: -1.2535671377580608 Energy: -0.8656193241514641 Energy: -1.410422769963684 Energy: -1.6472631526113657 Energy: -1.7437655129105154 Energy: -1.6314881234163758 Energy: -1.153449691960461 Energy: -1.3031499679134917 Energy: -1.5238541879977632 Energy: -0.9939330255349581 Energy: -1.4757318335537437 Energy: -0.7759680576237592 Energy: -1.5354190596199588 Energy: -1.50195118150263 Energy: -1.679264276651726 Energy: -1.6851198161000753 Energy: -1.100356516790383 Energy: -1.3301326294027813 Energy: -1.3901865079521452 Energy: -1.3251568677775352 Energy: -1.039634586947067 Energy: -2.8773044806687125 Energy: -1.5700096183744259 Energy: -1.5333652158081874 Energy: -2.2846506913925793 Energy: -2.3247602714757867 Energy: -1.4360992814088247 Energy: -0.7740267551317789 Energy: -1.6060047906744837 Energy: -1.1776400325807481 Energy: -0.8018367910463574 Energy: -0.8963668384553155 Energy: -1.4676239935930793 Energy: -1.9288465142853142 Energy: -0.9717589074032597 Energy: -1.1099588254825945 Energy: -1.0950981783554965 Energy: -0.8701005760259282 Energy: -1.2949574735831209 Energy: -1.7225245726429834 Energy: -0.9677138745219623 Energy: -1.692858484530227 Energy: -0.9209847642392757 Energy: -1.7988781628111958 Energy: -1.6258041990228824 Energy: -2.534066297487628 Energy: -1.4228519544063003 Energy: -1.2073160801501686 Energy: -0.9805078645679883 Energy: -1.617716849954941 Energy: -1.0922722512990874 Energy: -1.3986300297065095 Energy: -0.9658653001482091 Energy: -1.3482738060080244 Energy: -1.1034787032338582 Energy: -1.159039569902058 Energy: -1.7227130227197263 Energy: -1.3537137809378752 Energy: -1.5668376483147615 Energy: -1.1781323073249923 Energy: -1.3440196924388819 Energy: -1.2754706995795033 Energy: -1.0417489172458996 Energy: -0.9867132331847466 Energy: -1.573675347482416 Energy: -0.9598950640727152 Energy: -1.028956058548483 Energy: -1.2453449415621496 Energy: -1.9239181397297904 Energy: -0.9987232376647458 Energy: -1.3228117656014278 Energy: -1.3046786498724878 Energy: -0.6891612594479885 Energy: -0.8701785401292887 Energy: -1.7262978728104292 Energy: -1.7397229851653278 Energy: -1.6089145376571317 Energy: -0.691158819611175 Energy: -0.6622785024094276 Energy: -1.6007220470156724 Energy: -1.2060761674801606 Energy: -1.6333102126750028 Energy: -2.123065096046563 Energy: -1.564456347381039 Energy: -1.0603140548526462 Energy: -1.3289880152344415 Energy: -1.6217261015916244 Energy: -1.9685914391928205 Energy: -1.790668426561515 Energy: -1.1466983454508721 Energy: -1.6651185943862596 Energy: -1.9080324085990175 Energy: -0.9942838415893961 Energy: -1.0146255639456399 Energy: -1.7259870440869838 Energy: -1.523229231457549 Energy: -0.9236844477023147 Energy: -0.8183614059344455 Energy: -2.016851752436419 Energy: -1.7412125450606621 Energy: -1.536245713886567 Energy: -1.5607771054242277 Energy: -1.862660058385063 Energy: -1.5521841267409462 Energy: -1.1483511719668544 Energy: -1.3366654537011369 Energy: -1.9270574091648975 Energy: -1.3409207261067102 Energy: -1.6171852106251234 Energy: -1.019819575826411 Energy: -1.0292850324634581 Energy: -1.5417263545747535 Energy: -2.0969489715054492 Energy: -1.3788198801864568 Energy: -1.046200803887855 Energy: -1.6590523912979664 Energy: -1.501816744043549 Energy: -1.0044566470553105 Energy: -1.3090927032214754 Energy: -1.4375665981060521 Energy: -1.4067505070166684 Energy: -1.7957295825380541 Energy: -1.6382098098195104 Energy: -1.3952480892584094 Energy: -1.6095063738531654 Energy: -1.365047219338369 Energy: -2.8702134721757986 Energy: -1.758662952319588 Energy: -1.3631994949508317 Energy: -1.7019780167619207 Energy: -1.5866682307843036 Energy: -1.1518473346364395 Energy: -1.6869616941986665 Energy: -1.2527339593719324 Energy: -1.0077597411012595 Energy: -1.5009535049583858 Energy: -1.648533352444207 Energy: -1.4249661587030518 Energy: -0.9227663172204275 Energy: -0.8029897557662193 Energy: -1.6170785583898857 Energy: -0.8640981423660199 Energy: -1.1981290049744042 Energy: -1.0288474786271724 Energy: -1.5998368103013323 Energy: -1.4963201554782113 Energy: -1.2336817813240415 Energy: -1.2679091053368727 Energy: -0.8235045242203612 Energy: -1.439657564426602 Energy: -1.8570927238068295 Energy: -1.1255725710309785 Energy: -1.4828492588447142 Energy: -1.8693909134699962 Energy: -0.9758531199993187 Energy: -1.4275806241536573 Energy: -1.1203804219392606 Energy: -1.3543830916610844 Energy: -2.085687949775381 Energy: -2.0182959838247316 Energy: -0.9227094391978367 Energy: -1.3045512820911946 Energy: -1.681083406962785 Energy: -1.4424171243442405 Energy: -1.673422974001624 Energy: -0.7643884955302858 Energy: -1.2585678075723024 Energy: -1.404381146234652 Energy: -1.4611511761688227 Energy: -1.564530845797135 minimum gb energy = -2.936744564505398 eV minimum distance = 2.23563009263012 Angstroms sigma value = 293 ======================================== theta = 101.5369590328155 ======================================== Energy: 0.8935188272008966 Energy: -0.00330220890907301 Energy: -2.7098695837709106 Energy: -3.3713109214479204 Energy: 0.5531756436247506 Energy: 0.8912646145770808 Energy: -0.005970037728577519 Energy: -3.1184330257141 Energy: -0.6961498375333506 Energy: 0.5505029552737017 Energy: -2.8992141167962555 Energy: -1.843725571643702 Energy: 0.02407742602469544 Energy: -1.5227887243253435 Energy: -2.455722023410378 Energy: -2.7968516605683473 Energy: -1.1275674033556495 Energy: 0.550547280283229 Energy: -2.457060014407392 Energy: -2.510080765266182 Energy: -0.8340034507643849 Energy: -1.9622741126892704 Energy: -3.013416992897731 Energy: -0.22016849761252888 Energy: -1.0006758746186712 Energy: -1.4207369773652865 Energy: -1.6729569646073692 Energy: -1.333949739516221 Energy: -0.2257947813027867 Energy: -1.7623471112510645 Energy: -2.8234308242609054 Energy: -0.5780536249783569 Energy: 0.5416702292306627 Energy: -0.828867364032578 Energy: -2.9534235394024773 Energy: -2.698632707985208 Energy: 0.07894643917217552 Energy: 0.5482477327966724 Energy: -1.0630729853708312 Energy: 0.7309866354716934 Energy: -2.9025249139311233 Energy: 0.5529535703965779 Energy: -0.7253037143010781 Energy: -1.3094754461739753 Energy: -0.02960769265640348 Energy: -1.8529181855994623 Energy: 0.55093902379953 Energy: -1.3982394332195132 Energy: -1.7289324635686745 Energy: -2.0309400775378896 Energy: -0.8868105695976624 Energy: -1.938794833814745 Energy: -2.2920817545128687 Energy: -1.4559662788827132 Energy: 0.5557976961514289 Energy: -2.829615270383385 Energy: -1.495689912459168 Energy: 0.0031666468280298994 Energy: -0.2579355226729756 Energy: 0.5560035613479852 Energy: -3.1887031927913725 Energy: 0.7296407015852406 Energy: -2.7594558528767243 Energy: -2.0854697788309005 Energy: -2.8607384944460357 Energy: -3.118836459095026 Energy: 0.7286121820237773 Energy: 0.017050155977053626 Energy: 0.0035660097821671546 Energy: -3.8186633383249378 Energy: -1.3485706975269953 Energy: -1.9379475974371356 Energy: -0.9404961601417707 Energy: -2.148931122209143 Energy: 0.5544341375424461 Energy: -2.957786851262713 Energy: -0.19477529494127147 Energy: -3.259322686912446 Energy: -1.7096508456607449 Energy: 0.5559671505830418 Energy: 0.00979361570311958 Energy: 0.5447462212029497 Energy: -1.7620295091906166 Energy: 0.5338650369245417 Energy: -2.5026784693335364 Energy: 0.033171711867766844 Energy: 0.030435564917718417 Energy: 0.014226894428696173 Energy: 0.5293669946803171 Energy: -3.2867203749982723 Energy: -0.25137738538682136 Energy: -2.3348944829347413 Energy: -0.8092677002845539 Energy: -1.3292605568873253 Energy: -0.0070557122950475285 Energy: -2.8450318319765446 Energy: -0.004863404686748962 Energy: -2.8634631231033274 Energy: -2.7875656658241517 Energy: -1.9649572257804355 Energy: -2.705916852030599 Energy: 0.04617093057727899 Energy: -0.25180687185350725 Energy: -0.24481051254003144 Energy: 0.034440532450345944 Energy: 0.5164230000394916 Energy: -2.9589152481401926 Energy: 0.7295052378518987 Energy: -0.6943651843502975 Energy: -2.3798091177301512 Energy: 0.8936285311369876 Energy: -2.3268480951683213 Energy: -2.7266926453786358 Energy: -0.8111561854638597 Energy: 0.5529028687948194 Energy: 0.8914405407526862 Energy: -0.0023131889016866905 Energy: -2.881397028670774 Energy: -1.507566445326803 Energy: 0.5522413312778137 Energy: -0.2049487323320381 Energy: 0.037768410157715246 Energy: 0.033351629683693464 Energy: -3.416906427377365 Energy: -2.08772352648945 Energy: -3.4314957694060384 Energy: -2.3605098237982918 Energy: 0.5482724402030682 Energy: -0.2450246669346201 Energy: -3.327863240940053 Energy: -1.4795540716188738 Energy: -0.030499771427471397 Energy: -0.9050243407361525 Energy: -2.6311546050043573 Energy: -1.903105579140021 Energy: -0.8177356597386074 Energy: -0.023355303727613266 Energy: -1.3056641732869865 Energy: -1.8502859892353483 Energy: -2.5022603306923847 Energy: -3.4404038333926095 Energy: -1.46734449122157 Energy: 0.5442198006792458 Energy: -1.3474392429630155 Energy: -1.5616927334905262 Energy: -1.0716835593367837 Energy: -1.209562308618146 Energy: 0.5479768336678441 Energy: -2.90120818286409 Energy: -0.20814447205370634 Energy: -3.200624396743816 Energy: 0.5533199299265723 Energy: 0.07103453714424762 Energy: -0.8040752700603102 Energy: -2.009792193987591 Energy: -2.64276216804528 Energy: 0.5493799958020132 Energy: -2.8571630536051793 Energy: -0.8157993548521748 Energy: -2.2556482605179022 Energy: -2.1302633260254358 Energy: -1.5463497817780647 Energy: -0.015345224458454456 Energy: -1.410160431086462 Energy: 0.5518931131226521 Energy: -1.2214344703562878 Energy: -3.051598685735917 Energy: -0.012947206622396493 Energy: -0.23481989256490168 Energy: 0.5552682382079568 Energy: -3.132246810121715 Energy: 0.7290484739650924 Energy: -3.2979593039799266 Energy: -1.0925025765398058 Energy: -2.5323437140150045 Energy: -2.9332357618507934 Energy: 0.7290336455551553 Energy: 0.007793562054352952 Energy: -2.0340848200422066 Energy: -2.7797516124655073 Energy: -1.5854882524793588 Energy: -1.683161725289941 Energy: -2.0718453843185225 Energy: -1.3706331696156242 Energy: 0.5544789766139351 Energy: -3.0655616941717647 Energy: -0.19373676169694676 Energy: -1.0009887547838632 Energy: -1.555051794912717 Energy: 0.5556723919974864 Energy: -0.04873281344374143 Energy: 0.5477374979043592 Energy: -3.8077313733522384 Energy: 0.5347349711785374 Energy: -3.247621525796182 Energy: 0.02897847923828822 Energy: 0.013625203553819739 Energy: 0.019290927967565798 Energy: 0.5311997586456587 Energy: -2.3117473595810902 Energy: -3.18074415891019 Energy: -2.1325611937722693 Energy: -0.7854758499961462 Energy: -3.1472111494998907 Energy: -1.8689215215467354 Energy: -0.2602755313017359 Energy: -2.6244291582542703 Energy: -0.06552225759619722 Energy: -3.030583177917247 Energy: -0.0019702369368696055 Energy: -2.3198915917693643 Energy: -1.9047205411952786 Energy: -2.6474132648807656 Energy: -0.24661390677583936 Energy: 0.034021032499328335 Energy: 0.514929965502931 Energy: 0.010826995749545083 Energy: 0.729311896812393 Energy: -1.8571169463071702 Energy: -2.7340968197601607 minimum gb energy = -3.8186633383249378 eV minimum distance = 2.24799649619953 Angstroms sigma value = 15 ======================================== theta = 110.02717248395858 ======================================== Energy: -1.189329482843871 Energy: -1.7452312683757951 Energy: -1.7193306909007677 Energy: -1.5377573425697753 Energy: -1.63351982397987 Energy: -1.4220430879462227 Energy: -1.654457514442379 Energy: -1.3405686304853488 Energy: -1.5047257070419469 Energy: -1.76047689361881 Energy: -2.0814485868595236 Energy: -2.1815996123467265 Energy: -1.5482132983171621 Energy: -1.6080356374512264 Energy: -1.7615430179543463 Energy: -1.839074834898399 Energy: -2.2063068437839717 Energy: -1.6190497572091573 Energy: -1.823743535719977 Energy: -1.8417208198912636 Energy: -1.5958008812634488 Energy: -2.1413117191985114 Energy: -1.9175134455581373 Energy: -1.7613276832150286 Energy: -2.139894944876426 Energy: -1.5412098122176285 Energy: -2.8930268396438543 Energy: -1.593623768884379 Energy: -1.8266896606493894 Energy: -1.7956508804492142 Energy: -2.089103281268076 Energy: -2.3892597385337138 Energy: -1.4490787232070155 Energy: -2.422768845018116 Energy: -3.0492027757690923 Energy: -1.714357767952644 Energy: -1.5043082269372186 Energy: -2.0117669839881196 Energy: -1.9138855297674064 Energy: -2.2625118947006935 Energy: -1.5222350841752506 Energy: -1.3659227308189619 Energy: -2.169295672027224 Energy: -2.2794135658034196 Energy: -3.117858936026556 Energy: -1.7091065517177466 Energy: -1.5591391824240324 Energy: -2.0104339946962773 Energy: -2.06813097032291 Energy: -2.684149423803814 Energy: -1.7881518354061832 Energy: -1.5307979280741948 Energy: -2.804439899925113 Energy: -1.6925155499098623 Energy: -2.305481525009067 Energy: -2.966605841822279 Energy: -1.9598417283861818 Energy: -3.1748504795233683 Energy: -2.0585123073793876 Energy: -2.4779119698332144 Energy: -2.3380115677296147 Energy: -2.907289640399586 Energy: -2.184377773695994 Energy: -2.231602635789274 Energy: -1.6887598959324814 Energy: -1.9720462998467396 Energy: -1.8137536406120567 Energy: -2.109759891832066 Energy: -1.670144590658125 Energy: -1.520676014154425 Energy: -1.8197844422885365 Energy: -1.5686100630402429 Energy: -1.6617978834486282 Energy: -1.465777528088846 Energy: -1.5854038689095626 Energy: -1.8258041969718302 Energy: -1.6178993396440375 Energy: -1.500332116141511 Energy: -2.5926014546909104 Energy: -1.7536479015541409 Energy: -1.7279585723107818 Energy: -1.8399658287015732 Energy: -1.69831454098469 Energy: -2.5143506410831007 Energy: -1.451421192364479 Energy: -1.4489215834499376 Energy: -2.036614338737647 Energy: -1.7402247422072155 Energy: -1.461792053327678 Energy: -1.550127344718658 Energy: -1.748203077353267 Energy: -1.6738859172872191 Energy: -2.811584000034937 Energy: -1.7717122399988332 Energy: -2.2259132548834937 Energy: -1.8104946479317308 Energy: -2.499482472420312 Energy: -1.616868641974976 Energy: -2.957316493482326 Energy: -2.1115167410999307 Energy: -1.438716859762024 Energy: -1.7486150227467956 Energy: -2.4462528576760723 Energy: -1.4589028540337092 Energy: -1.576603756208482 Energy: -1.2879742132696508 Energy: -1.736605861350092 Energy: -2.2325342281165517 Energy: -2.0292886500302254 Energy: -1.6510159316100386 Energy: -2.076362144859818 Energy: -1.8789271394627995 Energy: -2.249667355267724 Energy: -1.4788143719224631 Energy: -1.616357039878071 Energy: -1.7224420999929657 Energy: -1.6392893874155392 Energy: -2.893347221027574 Energy: -1.4945848269909157 Energy: -1.888592401663371 Energy: -1.4983248973476573 Energy: -1.5778152749455732 Energy: -1.270674611784 Energy: -1.363464461467497 Energy: -1.7092433960103424 Energy: -1.4666971175934103 Energy: -1.6448171597423802 Energy: -1.411058562410449 Energy: -1.3121308869204136 Energy: -2.374680961788534 Energy: -2.661171523195721 Energy: -2.2471302463717264 Energy: -2.4943114102674246 Energy: -1.8465884647600341 Energy: -2.690455355685923 Energy: -1.7180718248932834 Energy: -1.802334872052675 Energy: -1.5791105811549229 Energy: -1.6194118243842197 Energy: -3.104225588936423 Energy: -1.7632250619702103 Energy: -1.6605665290434695 Energy: -2.9838503051780854 Energy: -1.5431948054494478 Energy: -1.9902163168271099 Energy: -1.5088205002794879 Energy: -2.327567137800416 Energy: -2.444562628519292 Energy: -1.6379606103511577 Energy: -1.8487224370374054 Energy: -1.6838391607381271 Energy: -2.6665049118698234 Energy: -2.3001178019312833 Energy: -1.6602750190157258 Energy: -1.5016304904702833 Energy: -1.7185787459604598 Energy: -2.2809483044588634 Energy: -1.2838898268383627 Energy: -2.02752013050728 Energy: -1.4236826956673043 Energy: -1.430763074575711 Energy: -2.386181727663135 Energy: -2.2820528086316347 Energy: -1.6616636431979346 Energy: -1.4832829792462414 Energy: -2.276777007016294 Energy: -2.2065679930019737 Energy: -1.7524665695273034 Energy: -1.71347294998098 Energy: -2.4798229346147127 Energy: -1.6698760517555409 Energy: -1.8460533472858263 Energy: -2.612879198305554 Energy: -2.171908486843682 Energy: -1.7172404049134427 Energy: -1.6958708757795973 Energy: -1.8245055107412915 Energy: -2.562556064752341 Energy: -2.7224091901983503 Energy: -2.3993996817227763 Energy: -2.9086472634678815 Energy: -1.7468207175854151 Energy: -1.662934086741007 Energy: -1.5886026053576243 Energy: -2.972918281793829 Energy: -2.6435022607677503 Energy: -2.7664540027910487 Energy: -1.5767030535616948 Energy: -1.5998529843423734 Energy: -2.2324672203768614 Energy: -1.5927785011064202 Energy: -3.427270157467189 Energy: -1.668352559411373 Energy: -1.6571454288348662 Energy: -2.301682235006094 Energy: -1.55241357908053 Energy: -1.6236908165847 Energy: -1.8128648977959911 Energy: -2.6452513909800843 Energy: -1.9316999483237924 Energy: -1.5683895768103122 Energy: -1.6927878066895439 Energy: -1.589951987567398 Energy: -1.5624452109229903 Energy: -1.6278924644389847 Energy: -1.6968891860990056 Energy: -1.6913035998123527 Energy: -2.0238429515926293 Energy: -1.6831421484374365 Energy: -1.7992197167793345 Energy: -2.0527806206451236 Energy: -3.000392326613909 Energy: -1.9152994469897415 Energy: -1.870052398445644 Energy: -1.649592689823105 Energy: -2.761192146254183 Energy: -1.961088700609837 Energy: -1.7526373990488735 Energy: -1.6809866582158874 Energy: -1.611722304830142 Energy: -1.765214355029299 Energy: -1.6551982982848603 Energy: -2.3248912701525297 Energy: -2.0841898100535006 Energy: -2.45492946610417 Energy: -2.3630856314121362 Energy: -1.8202937423865289 Energy: -1.8226347139819947 Energy: -1.6272113148922074 Energy: -1.9128913933314722 Energy: -1.2238274360823755 Energy: -1.6269246276878844 Energy: -2.6237058324487874 Energy: -1.5312827328972445 Energy: -1.7170127519946474 Energy: -2.7325625981357056 Energy: -1.4748848853206606 Energy: -1.3434465125221957 Energy: -1.6168654399605222 Energy: -1.6948574455422265 Energy: -2.1558051101326225 Energy: -2.2417396464060504 Energy: -1.6149340515121025 Energy: -2.0525962820144406 Energy: -1.4795260841032063 Energy: -1.4944648619677845 Energy: -1.7876601086811421 Energy: -1.670559433369765 Energy: -2.0422614988587373 Energy: -1.2924313062629118 Energy: -1.2923436587775676 Energy: -2.135228162039896 Energy: -1.5540324586496117 Energy: -1.761248228506976 Energy: -1.9857686861918966 Energy: -1.684852327652458 Energy: -1.500988971587815 Energy: -1.5248682907931654 Energy: -2.8163064716775406 Energy: -1.6419493325081227 Energy: -1.781952441867304 Energy: -1.9763452808498367 Energy: -2.3116035461256326 Energy: -1.7544392944182623 Energy: -2.173499135776055 Energy: -1.5989698103759564 Energy: -1.8010246352444015 Energy: -2.037097045176283 Energy: -2.11308881993044 Energy: -1.6187796093537279 Energy: -3.611809766849817 Energy: -1.886632994442452 Energy: -1.3467603035171134 Energy: -1.7914571392182623 Energy: -3.1837576712233453 Energy: -1.726839279258949 Energy: -2.1057738677175375 Energy: -1.622966727535357 Energy: -1.9510405971069835 Energy: -2.0691814075967545 Energy: -1.8303146582514258 Energy: -1.4845915459256522 Energy: -1.4453722756621816 Energy: -1.6441716556782193 Energy: -1.9012541912205563 Energy: -1.7582950307557368 Energy: -1.3507293461440075 Energy: -1.4871261934570086 Energy: -1.5132781680447172 Energy: -2.587133389409026 Energy: -2.5043062993262595 Energy: -1.9200588678944956 Energy: -1.8781571313249845 Energy: -2.6425541268398955 Energy: -1.4365254969403205 Energy: -2.6209735755630463 Energy: -1.5470595426298668 Energy: -1.9358253510060444 Energy: -3.1618622057007273 Energy: -1.8219434511575645 Energy: -3.1346756351202054 Energy: -1.7362122016380919 Energy: -2.0333066025879676 Energy: -1.5110550094143147 Energy: -1.6581360766256388 Energy: -1.922327902687065 Energy: -1.6242429530776343 Energy: -1.8320179577739453 Energy: -1.716154055123649 Energy: -1.5542631844493262 Energy: -1.7354308049009748 Energy: -1.7833804406290572 Energy: -1.9072122863761605 Energy: -1.6792926716541616 Energy: -1.7037995829426458 Energy: -1.7969751882948848 Energy: -1.7114190277551025 Energy: -2.936516294430641 Energy: -1.2020474430015873 Energy: -1.776840209287083 Energy: -1.6152206194527776 Energy: -1.5024706131356227 Energy: -1.6898236038770549 Energy: -1.7561784455269618 Energy: -2.436354601847546 Energy: -1.818970408328309 Energy: -1.5389951784664742 Energy: -1.6927649825732203 Energy: -1.889271149510199 Energy: -1.5204585696722885 Energy: -1.5963829942038046 Energy: -2.163228286521467 Energy: -2.1867303703026666 Energy: -2.0407041881855066 Energy: -1.5873147689389095 Energy: -1.7599607053440547 Energy: -1.3188374814529642 Energy: -1.9430241581855063 Energy: -1.7074572012158018 Energy: -1.6219698517229346 Energy: -1.8657731012288186 Energy: -1.6414028204334579 Energy: -1.9164661412276371 Energy: -1.7690381054970863 Energy: -1.793447865137889 Energy: -1.6927503289553936 Energy: -2.0660742842030517 Energy: -1.845087527373128 Energy: -1.6015871307165388 Energy: -1.8443082948668197 Energy: -1.4479495931348587 Energy: -1.819854112677659 Energy: -1.7209497409437624 Energy: -1.5974296565426394 Energy: -1.8781472386307196 Energy: -1.6383151258096815 Energy: -1.4836279642813053 Energy: -1.6175676867486124 Energy: -1.5699756420087634 Energy: -1.461646256373132 Energy: -1.343072305133669 Energy: -2.2497387263423203 Energy: -1.5792360588017107 Energy: -1.7883725472094034 Energy: -1.78404600767872 Energy: -1.4605070561622522 Energy: -1.9966014486757186 Energy: -1.7817346547458381 Energy: -1.2965652441678477 Energy: -1.7661205401855082 Energy: -1.9488152476507778 Energy: -2.972762020615938 Energy: -1.4903972566359671 Energy: -1.5934732623316776 Energy: -1.650064766535513 Energy: -1.796517049992532 Energy: -2.0277877444830703 Energy: -1.5604984124410612 Energy: -1.7727705216055178 Energy: -1.8711160733777217 Energy: -1.5352225734439968 Energy: -1.5120932663131663 Energy: -1.5717329463341703 Energy: -1.6640001662207646 Energy: -2.8586654228186767 Energy: -1.5746677250485408 Energy: -1.6806452548294672 Energy: -3.0059073840705683 Energy: -1.8118648016763634 Energy: -2.555034241408775 Energy: -2.070494973734048 Energy: -2.02390724150122 Energy: -1.9404988713902598 Energy: -1.7817119802537402 Energy: -1.4707435361864536 Energy: -2.1255157465815673 Energy: -2.1962533528760977 Energy: -1.7609386695918547 Energy: -1.8326826598553179 Energy: -1.568395689558404 Energy: -1.35284687132998 Energy: -1.9295133137295901 Energy: -1.4258887120841008 Energy: -1.6320939059249187 Energy: -1.7380569889537556 Energy: -1.3423750185137686 Energy: -1.8089787683660812 Energy: -2.4303565651606256 Energy: -1.6535998266458178 Energy: -1.5230533470463676 Energy: -2.515841306196768 Energy: -2.4178402127200007 Energy: -3.1603171953525675 Energy: -1.710660306106498 Energy: -2.024603369212629 Energy: -1.971693998270952 Energy: -2.32512823432866 Energy: -2.5216941827833925 Energy: -2.4365335121814016 Energy: -2.0870190229879566 Energy: -3.2785563582345834 Energy: -2.225967014283117 Energy: -2.230571083692312 Energy: -1.856656829011305 Energy: -2.3228342406509226 Energy: -1.7987384910520756 Energy: -1.6068136380409173 Energy: -1.8618453861450708 Energy: -1.8307728014951965 Energy: -2.3298892741283947 Energy: -1.658180595627657 Energy: -2.374987694138592 Energy: -1.618686633440926 Energy: -1.6801855050969017 Energy: -2.5826775150314365 Energy: -1.577760035542634 Energy: -2.088356184753397 Energy: -1.8100676191715983 Energy: -1.6734143896716243 Energy: -1.7069771761274197 Energy: -1.5526834587568827 Energy: -1.3475568274886465 Energy: -1.7335082609481527 Energy: -1.9281219945250925 Energy: -1.6178113605672189 Energy: -1.5607656123661833 Energy: -2.1563813059902532 Energy: -1.6538409038161825 Energy: -1.419901212461412 Energy: -1.8222755006943268 Energy: -1.5490494478745207 Energy: -1.5535692605136058 Energy: -1.6278933329313934 Energy: -2.188220629996299 Energy: -1.8980756056728418 Energy: -1.5191350990039205 Energy: -1.6919969566149453 Energy: -1.6239247584516043 Energy: -1.9639862596886828 Energy: -1.8939373182294097 Energy: -1.9366926766857182 Energy: -3.0029298200261048 Energy: -1.7230206203738883 Energy: -1.7367859885420476 Energy: -2.015422080124898 Energy: -1.8008052920832993 Energy: -1.8293271851411146 Energy: -1.5131033087818413 Energy: -2.7164051810910634 Energy: -2.121699909136257 Energy: -1.6699729915196628 Energy: -1.6888525057768544 Energy: -1.4426342113189714 Energy: -2.0986112259251835 Energy: -1.9761851627155738 Energy: -1.7574046435117143 Energy: -1.5427350847152665 Energy: -1.3920891823165358 Energy: -1.668247866159314 Energy: -2.25306098959021 Energy: -1.3096603443349342 Energy: -1.851157479444248 Energy: -2.51618227797895 Energy: -2.4640433224203817 Energy: -1.5203992404515667 Energy: -2.9359036992459577 Energy: -1.6604689470074088 Energy: -1.767633057497524 Energy: -2.1632135272829305 Energy: -1.4912744227099228 minimum gb energy = -3.611809766849817 eV minimum distance = 2.21753519225471 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: -2.2203971491058963 Energy: -2.678683709277129 Energy: -1.8282657602375498 Energy: -1.5774186253062639 Energy: -2.4709006185133204 Energy: -1.4615522570333537 Energy: -2.4739794532756565 Energy: -1.7202665840743352 Energy: -2.288013361124068 Energy: -1.2260636342289606 Energy: -1.7958165112131153 Energy: -1.4477291490101551 Energy: -1.5880149926433844 Energy: -2.003576967617113 Energy: -2.0009044272850467 Energy: -2.2794903492084613 Energy: -2.368232546288411 Energy: -3.101383030917861 Energy: -2.047195572234752 Energy: -1.744670526868731 Energy: -3.0356625360697924 Energy: -2.668020768379017 Energy: -1.9079902549987633 Energy: -2.3214191212803934 Energy: -3.3805972713670274 Energy: -2.4959179965532785 Energy: -3.3621245804949176 Energy: -3.0125774298111376 Energy: -3.371432462374162 Energy: -2.776439955273295 Energy: -2.579243805471275 Energy: -3.4987781603454686 Energy: -2.705558076191396 Energy: -3.0464381183830085 Energy: -2.370092655509694 Energy: -2.0853012242152107 Energy: -2.8258593876745683 Energy: -2.624602067829993 Energy: -3.2808778969120036 Energy: -3.4166942577379666 Energy: -2.1131581115359044 Energy: -1.6505089337741385 Energy: -3.4967232029229316 Energy: -2.034389964917903 Energy: -2.3338655439625238 Energy: -3.1913027405074406 Energy: -3.0174989919269097 Energy: -2.290903767273911 Energy: -2.150467691218696 Energy: -1.0766155493620873 Energy: -3.2122786109854427 Energy: -1.9073538847328853 Energy: -3.2429955375651245 Energy: -2.953705745925378 Energy: -2.3884892187855153 Energy: -3.145871681251873 Energy: -2.306792971795216 Energy: -3.5524217532751114 Energy: -3.119242277474498 Energy: -2.0770654050520965 Energy: -3.1316377742232397 Energy: -2.1262697230209526 Energy: -2.745562307459324 Energy: -2.445897568511425 Energy: -2.313937629591438 Energy: -2.256076865483286 Energy: -2.0334178639716938 Energy: -2.6993557696029544 Energy: -1.5040423660481022 Energy: -1.6637794338166942 Energy: -3.2661090053142625 Energy: -1.9299534991173593 Energy: -2.53951681804462 Energy: -2.2843151897241105 Energy: -1.962264414391965 Energy: -2.24333537386769 Energy: -1.6565825456938477 Energy: -2.099163674225465 Energy: -2.204051489794416 Energy: -2.271251528442415 Energy: -3.3047083959502683 Energy: -1.8173295306772976 Energy: -3.8434080969278304 Energy: -1.9577441724137523 Energy: -2.328850998237007 Energy: -3.0397960595909277 Energy: -2.6286674328468944 Energy: -2.5839348000219395 Energy: -2.308421524323539 Energy: -2.308795605840196 Energy: -3.24589245283781 Energy: -2.4929521867781035 Energy: -2.195757598339352 Energy: -2.9938955451752363 Energy: -1.923398712793106 Energy: -2.9111955837580696 Energy: -2.3589849166817034 Energy: -1.6695739595919263 Energy: -3.930593374772236 Energy: -2.2078085740366524 Energy: -1.9982581365483527 Energy: -2.4297557570691755 Energy: -2.3940365712669673 Energy: -3.274990039146716 Energy: -2.814998178578492 Energy: -2.1995102054961206 Energy: -3.4684593208794197 Energy: -2.0990627429046604 Energy: -2.440499644185828 Energy: -3.0844978895492137 Energy: -3.856183733937279 Energy: -2.4876794122265538 Energy: -2.5594653692839193 Energy: -2.2187210867827 Energy: -2.4515375932962824 Energy: -3.696539249643216 Energy: -2.4571463219424166 Energy: -3.2952505734915194 Energy: -2.06374471736492 Energy: -3.9424004684638065 Energy: -1.682378777561865 Energy: -1.6615874426942223 Energy: -2.1873424691500554 Energy: -1.791352765084343 Energy: -2.312346073210829 Energy: -2.0390335448181984 Energy: -2.6481542585375184 Energy: -2.1990714010098564 Energy: -2.404758966547556 Energy: -2.249319223455118 Energy: -1.2153910872724747 Energy: -3.985932210995093 Energy: -1.7124183895020433 Energy: -2.32251303878032 Energy: -2.4813256676173228 Energy: -3.1034771826510723 Energy: -3.800963002745031 Energy: -1.5428953319063456 Energy: -3.095157144287708 Energy: -2.855149461175686 minimum gb energy = -3.985932210995093 eV minimum distance = 2.2416803570731 Angstroms sigma value = 33