167
Frame 79: Geometry 80, Energy: -342.44437 Hartree
B -15.90368082901743 -5.004500372297182 0.838174695461575
B -15.90367455345151 5.175116590684225 0.8377823374520784
O -14.68843798554777 5.848347513050214 0.8380071468319481
B -13.47319422306654 5.175130989775849 0.8382130911690133
O -13.499818299922 3.786049897628224 0.8381978953746361
B -14.68842187527875 3.067721830933108 0.8379830683948154
O -15.87703180939877 3.786034915832206 0.8377761959759243
C -14.68841612560761 1.5060550969391 0.8379919645059679
C -13.49130935143762 0.7787107944750139 0.8379993061095986
C -13.49131355772461 -0.608102267232013 0.8379817846802575
C -14.68842515622628 -1.335439547211323 0.837978199288307
C -15.88553320501882 -0.6080955065290885 0.8379968807697923
C -15.88552854333025 0.7787178371235941 0.8379957828071656
B -14.68843147026258 -2.897104279764876 0.8379627949265656
B -8.233720574539937 8.025602405942633 0.8390683317396188
O -15.87703794698878 -3.615423732642125 0.8381747805670352
C -9.618052741932186 7.303191216648679 0.8388765559604987
C -9.683298174092796 5.90356642602123 0.8390604725972801
C -10.89947883820745 5.238797488181373 0.8388526662486172
C -12.11174207616733 5.940629808102936 0.8384586156320455
C -12.04729336393258 7.339805729036083 0.8382909865854106
C -10.82976534271577 8.005372784079203 0.8384925804972616
H -12.97132972694884 7.909636285598865 0.8379830293837108
H -8.759101050431036 5.334168877635273 0.8393530976892128
H -10.91981585429146 4.153476491990499 0.8389762794851483
H -12.54843983444765 -1.146120174183336 0.8379496347863217
H -12.54843305803499 1.31672429521727 0.8379816137784304
H -16.82841034154646 -1.14610650867138 0.8379796844270452
H -16.82840244731515 1.316734939853526 0.8379708511556971
B -6.882410442938562 10.05276852642337 0.8387870502858529
O -8.116071035659763 9.408422603867344 0.8387004062394804
H -10.81043798019701 9.090819232129595 0.8383350665728795
C -12.04729705282449 -7.169188592892113 0.8376365451274161
C -12.11174260622824 -5.770013059902458 0.8374824835293597
C -10.8994804256528 -5.068181096537608 0.8371025883814505
C -9.683299156498945 -5.732950944193099 0.8368768799721233
C -9.618055596189116 -7.132575434524595 0.8370448346792662
C -10.82976897038525 -7.834756526405503 0.8374337802622641
B -8.233724670220202 -7.854990226672138 0.8368363987987623
O -7.061374912393142 -7.109360200046471 0.8363210611271067
B -5.805047830780367 -7.697425318271423 0.8362356029367741
O -5.739269726635748 -9.087923848672064 0.8366403952677479
B -6.882402894708076 -9.88215567435984 0.8371093727768314
O -8.116058054698712 -9.2377997767491 0.8371836170015428
C -6.833615519514817 -11.44899305502763 0.8375408351352139
C -5.639177940993028 -12.18173411568288 0.8377372890299702
C -5.639182761554375 -13.57145037842903 0.8381330126142396
C -6.833623128918789 -14.30418481243116 0.8383446135804558
C -8.028040938001523 -13.56992712902528 0.8381437519711328
C -8.028037754069288 -12.18324522434661 0.8377652851722373
B -13.47320109140934 -5.004509952602106 0.8377288825929816
O -14.68844225862446 -5.677735683260978 0.8379579887776127
B -0.939868028811378 -4.224293009481154 0.8360042414584297
C -2.242598644464688 -5.088103116163501 0.835476631075204
C -2.122211051762123 -6.486392560576357 0.8360736821821461
C -3.234557443488772 -7.314216944701371 0.8362171795857967
C -4.531035419953653 -6.786387137309255 0.8358157960998832
C -4.652385953182623 -5.389407313564429 0.8351513593897804
C -3.53910050015257 -4.559741815236575 0.8349535323271164
H -5.644936706452197 -4.949693488307136 0.8348219077943793
H -1.130397558621577 -6.927402602357124 0.8364857693962522
H -3.101964925672445 -8.391619795284015 0.8366954322328393
H -4.69334878540257 -14.10459414993891 0.8382725815807438
H -4.693341956216009 -11.64859484898873 0.8375630078104921
H -8.972880029477603 -14.10448717730099 0.8382925061659005
H -8.972874168063006 -11.64868055518648 0.8376277409411835
H -8.759101873758564 -5.163554095922683 0.8365729165929165
H -10.81044396091424 -8.920203009516586 0.8375732480833653
H -12.97133307741642 -7.739018771914704 0.8379282078659741
C -4.652381813661966 5.560038848071354 0.8410536122859646
C -4.531034564225995 6.957022194549709 0.8401662228610564
C -3.234556065952948 7.484852547638829 0.8396374780540978
C -2.12220941774198 6.657029157668283 0.8398479503016919
C -2.242592992374295 5.258742222914382 0.8406835954829222
C -3.539090131865297 4.730377979015906 0.8413087266626194
B -0.9398406400563916 4.394915983198691 0.8403544270374688
O 0.2786589637175531 5.051366934089973 0.8384166394587073
B 1.497207556751206 4.394956022535808 0.8363760522076714
O 1.462979174220288 2.995334760464077 0.8352790290014505
B 0.2787198442633472 2.254776686895273 0.838405020466763
O -0.9055638670689117 2.995260289771552 0.8414351025837633
O 1.463020731018285 -2.82472469830482 0.8412293728914662
B 8.791080972509862 8.025565320884835 0.8370598519614483
O 7.618724434297128 7.279973648425743 0.8365193825076636
H 11.47717206054499 -3.982845587884817 0.8389454050139148
H 13.52868124914446 7.909613948062383 0.8380507246144816
H 4.230318899745375 -3.482661450730181 0.8418043523205626
B 0.2787927458980392 -2.084327871262352 0.8381746014190762
O -13.49982599316738 -3.615433632466742 0.8377362592444185
B -5.805038259180314 7.86804077474269 0.8396194708925065
O -7.061376199911546 7.279987977060833 0.8396091432798044
B 6.362398026109537 7.868045268907321 0.8364400892324234
O -0.90554337312489 -2.824603008213584 0.8350022474607254
C 5.088378850457947 6.95705360207582 0.8360870496492863
C 5.209708862338278 5.560068090485604 0.8352762405590792
C 4.096405902630676 4.730432109072698 0.8351186669232532
C 2.799911761733372 5.258824573189244 0.8358369075475748
C 2.679546956789106 6.65710557229399 0.8365878919058686
C 3.791913050316559 7.484909339277291 0.8366937794544308
H -3.67304617886282 -3.482546326037912 0.8345230533909469
H 1.687739354349507 7.098128158362325 0.8371710363077454
H 6.20225296323432 5.120344741041027 0.8347848425009182
H 4.230320730431044 3.653235085363025 0.8345421906853882
H 11.47719541198204 4.153439244036879 0.8370721064529851
H 9.316470082241219 5.334115148039268 0.8367360194194373
O 8.673457325447202 9.40838613845896 0.8374094883909482
H 11.36778164768075 9.090780553745569 0.837756065791868
H -1.130399481416718 7.098045876265767 0.8393474597729506
H -10.9198155946354 -3.982860294384509 0.8369706320964543
H -3.673040196021102 3.653183504300162 0.8419671965813443
H -5.644930506863613 5.120322113713178 0.8414878896688158
B 7.439806163884095 10.0527563028091 0.8373651645783957
O -5.739280523739595 9.258554714990414 0.8392181966550653
O 6.296660157840314 9.258559043868834 0.8369129379078871
H 3.659357196638823 8.562318037214862 0.8373153527902191
H -3.101973971913956 8.562257407708417 0.8389659865900344
C 2.679553492569588 -6.486541945971399 0.8397078671517747
C 2.799920362369029 -5.088257920808041 0.8405062860089052
C 4.096411728177917 -4.55985894311021 0.8411917011374243
C 5.209714700531222 -5.389494474817083 0.841008785441141
C 5.088386484300708 -6.786478922249924 0.8401654067795715
C 3.791923181404903 -7.314340905267976 0.8395880462827574
B 6.36241280662929 -7.697475643453523 0.839699319470695
O 7.618733990248158 -7.10939633339402 0.8396931203961523
B 8.791093852506851 -7.854994489151762 0.8392371544522691
O 8.673463738268037 -9.23781038829628 0.838913529197546
B 7.439817023406169 -9.882184019137066 0.8389933937742792
O 6.296668064386416 -9.087982835278737 0.8393726806584006
C 7.391043178255643 -11.44902411742909 0.8385997359292729
C 8.585461916888585 -12.18327517685023 0.8383918580218366
C 8.585458406391762 -13.56995781061086 0.838022861120042
C 7.391037037771242 -14.30420479242943 0.8378203005925285
C 6.196596350459305 -13.57146851423215 0.8380452820953027
C 6.19659920404799 -12.18175436073792 0.8384269989715443
B 1.497227775080804 -4.224413762145318 0.8400522383278451
O 0.2786533069160959 -4.8807249962724 0.8379984449147792
C 12.66910380009838 -5.769994812074312 0.8384679494946308
C 12.60466115185415 -7.16917199788135 0.8383498662747469
C 11.38713444804489 -7.834742010439574 0.838594498533503
C 10.17541936990203 -7.132562880904794 0.8389712201251169
C 10.24065950221609 -5.732939697920573 0.8390823090219337
C 11.45683937398407 -5.068167513804065 0.8388535153178562
H 9.316461290416564 -5.163543439714021 0.8393881873582264
H 13.52869883513957 -7.738998186554729 0.8380683396602935
H 11.3678127757034 -8.920188012897304 0.8384979608785432
H 9.530294061038433 -14.10452453338783 0.8378418080639187
H 9.530300104751792 -11.64871340506698 0.8384886262138275
H 5.250764266748779 -14.10461223198646 0.8378733443298296
H 5.250768095313273 -11.64860881286293 0.8385604034674299
H 6.202258159386267 -4.949771154370075 0.8414738303554453
H 3.659369760316078 -8.391749630577559 0.8389667431707839
H 1.687747501471567 -6.927567685707104 0.8391891544584994
C 10.24066317377281 5.90351999640148 0.837014096096522
C 10.1754077204711 7.303141687245243 0.8372157048864108
C 11.38711558665219 8.005334855673869 0.8375884971782199
C 12.6046493918711 7.339778701578378 0.8377589083594887
C 12.66910663397103 5.9406017363423 0.8375819808925909
C 11.45685032668779 5.238760685771491 0.8372167737598853
O 2.27441209179044 0.06989355230108187 -1.278003939800665
O -1.707748213259965 0.1003994183517127 -1.286269017033006
C 1.508826712883247 0.07710673318360287 -0.4328361730395022
O -1.718089183841472 0.07001358625759564 2.953457615806951
C -0.9516255224994591 0.0771245423254267 2.109098781987456
Fe 0.2789028599857378 0.08551299347630477 0.8384198343658792
O 2.265938882479904 0.09872715543589121 2.962841673531951
C 1.503513246253736 0.09264047708734936 2.114795294123238
C -0.9455219955688574 0.09363167791577921 -0.438045675358764
VEC1 29.93423998417354 0.0 0.0
VEC2 0.0 25.92379998495415 0.0