COMMENT mylbfgs> Energy for last cycle= -4757.8176364265 MAXMAX 1.0000000000 PUSHOFF 1.0000000000 VALUES 1 EFSTEPS 1 STEPS 1000 GRADIENTS 1 SUMMARY 1 UPDATES 100 100 BFGSMIN BFGSCONV 0.0000010000 NOHESS POINTS HO 12.42465053 9.578604299 11.53506735 O5 11.57756738 9.698295713 12.01631619 C5 11.60391904 8.935201496 13.22266523 H5 11.74676640 7.879850636 12.97984476 H5 12.44517467 9.255481633 13.84126996 C4 10.31231117 9.071550586 14.04817913 H4 10.39925255 8.427143260 14.92523331 O4 10.09883316 10.41018931 14.49876138 C1 8.697129816 10.68483464 14.48558537 H1 8.358626295 11.03888227 15.46267791 N9 8.375505995 11.72517735 13.47387379 C8 9.138655192 12.18241327 12.42537300 H8 10.12545470 11.78980338 12.21249694 N7 8.575356817 13.13133226 11.72080123 C5 7.336182248 13.32033957 12.35074435 C6 6.243626993 14.22067642 12.06924986 O6 6.135718004 15.06096171 11.17352890 N1 5.183831335 14.09676155 12.95045907 H1 4.402504916 14.71094997 12.81608083 C2 5.171708442 13.22494341 13.99185613 N2 4.112645061 13.20726531 14.76081477 H2 4.122240484 12.58253453 15.55369228 H2 3.335352547 13.83030777 14.60182628 N3 6.152598614 12.37505581 14.28598034 C4 7.214053639 12.46662082 13.42792389 C3 9.043564359 8.659144264 13.29209315 H3 9.062159170 9.110214852 12.29805205 C2 7.983088798 9.370120864 14.14939635 H2 7.073995574 9.553345756 13.57330953 O2 7.684171800 8.684605981 15.36833231 HO 7.253949905 7.835773160 15.14354277 O3 8.871795972 7.246495551 13.19667405 P 7.769920737 6.616773395 12.20672440 OP 7.869519529 5.136417647 12.29782605 OP 7.914201560 7.266903203 10.87799062 O5 6.370768625 7.068841061 12.86524774 C5 5.158149704 7.056172635 12.12554217 H5 4.836850816 6.027298007 11.95367465 H5 5.311037193 7.535040843 11.15745235 C4 4.055029345 7.815821053 12.87929838 H4 3.770559813 7.240777765 13.76173600 O4 4.486352661 9.111086527 13.30279441 C1 3.591369280 10.10340497 12.81329224 H1 3.406126944 10.86982908 13.56885607 N9 4.167516803 10.75116020 11.60452854 C8 5.389353400 10.53225927 11.00765956 H8 6.074601635 9.763603055 11.34537085 N7 5.648338997 11.32247159 9.996978973 C5 4.513818726 12.14716121 9.939906011 C6 4.097573486 13.23190975 9.123534637 N6 4.781360057 13.73185407 8.109876680 H6 4.383192171 14.50236624 7.596979197 H6 5.679683640 13.33736324 7.872974669 N1 2.933322660 13.84962344 9.331967409 C2 2.181046616 13.42846893 10.33993664 H2 1.246780345 13.95395633 10.48899214 N3 2.435380370 12.43826969 11.19054770 C4 3.621569891 11.81987915 10.92756279 C3 2.810767556 8.014554193 12.00511434 H3 3.121715984 8.131074672 10.96438495 C2 2.282326807 9.363856264 12.50941163 H2 1.705597658 9.866329246 11.73030941 O2 1.522505189 9.259537721 13.71676091 HO 0.9119273011 8.500805543 13.63171856 O3 1.847186153 6.978724315 12.14221655 P 1.222947039 6.272153569 10.84234966 OP 0.2175147659 5.277153218 11.30266636 OP 2.355025772 5.810098188 9.995731144 O5 0.4653461786 7.481377795 10.07737717 C5 -0.7274671065 8.061719169 10.59738967 H5 -0.5752569327 8.326009950 11.64475389 H5 -1.537744924 7.332474467 10.54683116 C4 -1.161529933 9.333124982 9.843745282 H4 -2.046203647 9.739925769 10.33629098 O4 -0.1378161650 10.32900628 9.874616874 C1 -0.7558272652E-01 11.01114607 8.621761852 H1 -0.2140439954 12.08401392 8.778803123 N1 1.225941237 10.80658696 7.913038555 C6 2.165909883 9.911570244 8.364148630 H6 1.939193118 9.275691156 9.209047869 C5 3.374835363 9.825048628 7.758128184 H5 4.110363624 9.123852748 8.119847220 C4 3.613760767 10.67738505 6.647902904 N4 4.753724801 10.63788737 6.013811348 H4 4.876628285 11.24668256 5.221707158 H4 5.457306867 9.974582875 6.293508080 N3 2.735469082 11.54831924 6.198002316 C2 1.538290572 11.64823273 6.830516292 O2 0.7537213000 12.51143936 6.428864362 C3 -1.517176630 9.097799157 8.371573668 H3 -0.8221188110 8.373080937 7.946389050 C2 -1.250198812 10.49219431 7.785362278 H2 -0.9866887876 10.41484352 6.730117074 O2 -2.345322282 11.39391201 7.967604326 HO -3.173899935 10.91100347 7.777322638 O3 -2.877316733 8.729379147 8.148282718 P -3.273678452 7.595712088 7.076863994 OP -2.880649814 6.283059549 7.651189900 OP -4.697861706 7.805858496 6.702548169 O5 -2.345699406 7.860513645 5.779538631 C5 -2.606432975 8.886616967 4.829735054 H5 -2.768710517 9.836390375 5.341167210 H5 -3.511656853 8.641034213 4.271668830 C4 -1.440399231 9.057197387 3.832852330 H4 -1.736784771 9.794732969 3.084850177 O4 -0.2466613936 9.526209514 4.463518153 C1 0.8935695318 8.919986469 3.848122739 H1 1.570782029 9.695037181 3.477870288 N1 1.634468109 8.054428245 4.818491445 C6 1.005720934 7.503458550 5.904905176 H6 -0.5579017731E-01 7.627861031 6.027543441 C5 1.707057521 6.816945043 6.832118530 H5 1.201282214 6.403197330 7.688733033 C4 3.103920484 6.690566341 6.635973101 N4 3.823576855 6.099615123 7.548927748 H4 3.358919309 5.855463913 8.424920959 H4 4.817645015 6.032190854 7.419614710 N3 3.734928866 7.164154151 5.576422975 C2 3.014266190 7.850887421 4.647713491 O2 3.613260554 8.286504145 3.661348023 C3 -1.060661759 7.770357697 3.088787759 H3 -1.027418306 6.942971211 3.800312941 C2 0.3779118861 8.104131278 2.653197026 H2 0.9609685677 7.189680342 2.518138455 O2 0.4465161046 8.924956853 1.487052943 HO 0.5869388526E-01 8.427368927 0.7428792012 O3 -1.965357066 7.461078879 2.030546293 P -1.777719664 6.153392259 1.107299445 OP -0.8953205445 5.185200240 1.811476880 OP -3.126819134 5.699045139 0.6763022316 O5 -0.9799521503 6.708541285 -0.1864234890 C5 -1.629540003 7.524542776 -1.155637642 H5 -1.894980730 8.481213605 -0.7034872380 H5 -2.548822911 7.042260132 -1.488460598 C4 -0.7449802341 7.782937464 -2.385520965 H4 0.1260696559 8.364272148 -2.079922421 O4 -0.2920855415 6.572585396 -2.999698925 C1 -0.5057420442 6.655882622 -4.407354213 H1 0.3555599213 6.298002733 -4.968218292 N9 -1.682019493 5.840052502 -4.801460923 C8 -2.642903941 5.256892806 -4.008567549 H8 -2.615252807 5.311453770 -2.927016132 N7 -3.588296163 4.640037525 -4.670335199 C5 -3.217934136 4.815506545 -6.013018076 C6 -3.832301241 4.374162364 -7.243307594 O6 -4.866410205 3.721779960 -7.412053926 N1 -3.115741378 4.731457889 -8.367035697 H1 -3.458390648 4.445458520 -9.273684118 C2 -1.937511386 5.396007095 -8.331010341 N2 -1.346814605 5.537065197 -9.485136500 H2 -0.3991592320 5.897390052 -9.509765994 H2 -1.825277421 5.144632823 -10.29215584 N3 -1.317208033 5.800211040 -7.224897911 C4 -2.023764327 5.504752843 -6.092083320 C3 -1.491820674 8.574007251 -3.469841791 H3 -2.516580188 8.203367138 -3.549475538 C2 -0.7311392369 8.136342937 -4.725218529 H2 -1.357049055 8.261793197 -5.609691068 O2 0.5314897950 8.792598897 -4.887215818 HO 0.3892710380 9.746237436 -4.719608285 O3 -1.472547352 9.984481450 -3.287895007 P -2.840793657 10.79552430 -3.036863499 OP -2.476459457 12.19221358 -2.678317434 OP -3.691978679 10.01656211 -2.098782018 O5 -3.553538707 10.82444003 -4.487847651 C5 -4.924818324 11.18327095 -4.618167987 H5 -5.147705061 12.01776294 -3.950208888 H5 -5.548622225 10.33809268 -4.321641750 C4 -5.310022506 11.61027964 -6.044784787 H4 -6.378090227 11.83496253 -6.050673099 O4 -4.617259878 12.79796167 -6.429739916 C1 -4.135925393 12.66005532 -7.764006983 H1 -4.398573303 13.53816239 -8.358644015 N9 -2.654524502 12.52957153 -7.777988303 C8 -1.776762341 12.55690178 -6.718775025 H8 -2.112240383 12.55346346 -5.688848797 N7 -0.5144053577 12.61789297 -7.060437328 C5 -0.5528764288 12.62667868 -8.461200667 C6 0.4976526025 12.71303654 -9.446764531 O6 1.716234381 12.79568832 -9.280933083 N1 0.3416854678E-01 12.71217703 -10.75007606 H1 0.7197188175 12.75959129 -11.47979552 C2 -1.282388361 12.65589482 -11.07801003 N2 -1.596661263 12.66269972 -12.34895179 H2 -0.8909176555 12.71967945 -13.06685096 H2 -2.577796549 12.63774014 -12.58409029 N3 -2.283290774 12.59818181 -10.20354085 C4 -1.858814604 12.57545089 -8.903684523 C3 -5.059274437 10.54517948 -7.121655320 H3 -4.143446251 9.996749298 -6.891650192 C2 -4.839038625 11.43372251 -8.355412866 H2 -4.211762431 10.92754294 -9.089589467 O2 -6.063786693 11.87581116 -8.947920915 HO -6.697497971 11.13269126 -8.929011833 O3 -6.172274406 9.672291203 -7.306326734 P -5.966654937 8.113811725 -7.658408805 OP -7.311554228 7.532626917 -7.919986330 OP -5.130654064 7.516148748 -6.586429059 O5 -5.109126846 8.086513584 -9.029269470 C5 -5.683403130 8.365682372 -10.29973836 H5 -6.388267093 7.574330831 -10.56107785 H5 -6.227827173 9.310012307 -10.26220208 C4 -4.615690116 8.460744737 -11.40662981 H4 -5.124045834 8.608647447 -12.36103168 O4 -3.734671599 9.564507662 -11.20637112 C1 -2.399656953 9.167892015 -11.50490621 H1 -1.942003271 9.862661362 -12.21296408 N9 -1.581710875 9.159391261 -10.26836351 C8 -1.985450063 9.060210615 -8.959334905 H8 -3.020672361 8.980149788 -8.673435686 N7 -1.015353055 9.084228826 -8.087449508 C5 0.1272380042 9.202050709 -8.888418948 C6 1.524540885 9.247455761 -8.645738694 N6 2.097045487 9.109714834 -7.463684183 H6 3.096457243 8.998214615 -7.442074834 H6 1.509386241 8.918814065 -6.661462076 N1 2.390740484 9.421334352 -9.645594690 C2 1.907397452 9.515362900 -10.87684384 H2 2.638955832 9.656295001 -11.66166129 N3 0.6364062000 9.448044521 -11.26783854 C4 -0.2125940601 9.283281517 -10.21397509 C3 -3.750191443 7.200823105 -11.53259578 H3 -3.529215463 6.818332237 -10.53543194 C2 -2.460944524 7.775030819 -12.14376021 H2 -1.596562727 7.171610327 -11.85703218 O2 -2.519427233 7.933396375 -13.56183227 HO -2.607235156 7.047607045 -13.96505109 O3 -4.387940588 6.200218783 -12.32169621 P -3.791159337 4.714746212 -12.44218129 OP -4.823355948 3.862425214 -13.08837802 OP -3.260371703 4.321938959 -11.11385165 O5 -2.557080844 4.857496783 -13.46807883 C5 -1.318590756 4.209935619 -13.21590480 H5 -0.7933620431 4.715922672 -12.40383192 H5 -1.504950865 3.176298620 -12.91784980 C4 -0.4357673553 4.194287847 -14.46884734 H4 -0.9697553581 3.687794687 -15.27502619 O4 -0.5774973205E-01 5.493906942 -14.89615111 C1 1.171069486 5.399320098 -15.61478317 H1 1.000969325 5.575539483 -16.68021105 N9 2.113404764 6.434899780 -15.11192028 C8 1.840536107 7.496183659 -14.27574249 H8 0.8910521373 7.601500408 -13.76235737 N7 2.809092861 8.371558003 -14.16913702 C5 3.804274406 7.844139911 -15.00845196 C6 5.102905427 8.258953187 -15.41021379 N6 5.710078119 9.366506562 -15.01564767 H6 5.254286920 9.967185149 -14.34465969 H6 6.631075326 9.563754237 -15.37404198 N1 5.813114625 7.562596644 -16.30204225 C2 5.269893166 6.452840151 -16.78775243 H2 5.867837612 5.908056548 -17.50730954 N3 4.075498207 5.932759994 -16.51073913 C4 3.384438937 6.676935082 -15.59585177 C3 0.8827769629 3.466020776 -14.22540162 H3 1.332235642 3.859163884 -13.31512050 C2 1.693618280 3.958381434 -15.43354738 H2 2.761563061 3.941817443 -15.20515526 O2 1.408611314 3.222375356 -16.62691101 HO 1.629625753 2.281394953 -16.47593360 O3 0.6948743324 2.057704547 -14.13164675 P 1.787409266 1.097054552 -13.44701738 OP 1.228847906 -0.2800095947 -13.45672428 OP 3.106260583 1.331866626 -14.09037883 O5 1.820830370 1.583463359 -11.89999638 C5 2.806655893 2.482194760 -11.40391130 H5 3.512262340 1.938251957 -10.77430913 H5 3.364715114 2.928793877 -12.22758002 C4 2.187494236 3.631773552 -10.59947411 H4 1.478301248 4.163599580 -11.23212918 O4 1.515867969 3.240276165 -9.403517038 C1 1.726989631 4.250343641 -8.410022799 H1 0.7846578545 4.616433013 -8.003759843 N9 2.536147750 3.684414587 -7.295995755 C8 3.007128889 2.398884270 -7.158939066 H8 2.866220323 1.645310128 -7.925263212 N7 3.630796927 2.164976245 -6.033752261 C5 3.563986666 3.391615453 -5.359731801 C6 4.057899511 3.794927010 -4.065728094 O6 4.682662160 3.139607404 -3.229386519 N1 3.777743302 5.110973812 -3.752992332 H1 4.091517190 5.445031159 -2.861598394 C2 3.076598597 5.942021532 -4.565192966 N2 2.826814980 7.143015072 -4.111744887 H2 3.121682108 7.425359454 -3.192536037 H2 2.155383068 7.707236057 -4.622605132 N3 2.593098432 5.609898863 -5.760813464 C4 2.878691662 4.320229863 -6.117682241 C3 3.260117930 4.623914367 -10.15660960 H3 4.060578751 4.080321696 -9.649371933 C2 2.451022314 5.404418549 -9.117334897 H2 3.103398896 5.956521480 -8.438831011 O2 1.481058174 6.262397020 -9.722232706 HO 1.951845328 6.840058785 -10.35183116 O3 3.766306122 5.420162002 -11.22084991 P 5.359530450 5.586894555 -11.42287704 OP 5.985193327 4.241306733 -11.31270876 OP 5.598946371 6.381084636 -12.65706034 O5 5.814670551 6.456180824 -10.13857243 C5 5.398086798 7.805978373 -9.995861321 H5 5.931872988 8.430400656 -10.71381887 H5 4.336017345 7.867334884 -10.22262628 C4 5.618395266 8.372506797 -8.583332708 H4 5.233220519 9.393233156 -8.563698290 O4 4.924628501 7.617003136 -7.587445573 C1 5.750581230 7.502870052 -6.430789635 H1 5.194773519 7.782988443 -5.533394539 N9 6.246941829 6.114155129 -6.250694296 C8 6.235228376 5.058933422 -7.130737848 H8 5.828530550 5.139740746 -8.128767396 N7 6.751396020 3.954560250 -6.656560562 C5 7.127227405 4.297623073 -5.351290694 C6 7.734218704 3.527546584 -4.292611603 O6 8.092057404 2.347905794 -4.291457508 N1 7.940448824 4.252224993 -3.132008105 H1 8.348879554 3.766281851 -2.355604823 C2 7.592048181 5.556816344 -2.989914089 N2 7.849343925 6.135745786 -1.845332729 H2 8.278577708 5.634477775 -1.082805274 H2 7.592501173 7.106898002 -1.749077373 N3 7.020586458 6.300094488 -3.933176182 C4 6.816279174 5.617240057 -5.099297997 C3 7.090544601 8.424604545 -8.158844487 H3 7.574888990 7.488676085 -8.446858638 C2 6.928393511 8.464589731 -6.628544036 H2 7.830874451 8.092796224 -6.140300331 O2 6.554200220 9.749290670 -6.114304163 HO 6.650821402 9.759518102 -5.141580501 O3 7.800175143 9.544215047 -8.685615837 P 9.390911659 9.471975193 -8.934287857 OP 9.647397024 8.384310409 -9.915035392 OP 9.858283037 10.84487459 -9.270459204 O5 10.05721902 9.025206667 -7.529004844 C5 10.17482741 9.923146923 -6.432322078 H5 10.82240117 10.75619586 -6.711124187 H5 9.194013412 10.32723670 -6.179967354 C4 10.76365787 9.245107709 -5.182449817 H4 10.81180474 9.982094215 -4.378671423 O4 9.966464460 8.144655257 -4.743136746 C1 10.81906288 7.156653134 -4.164765154 H1 10.53508621 7.000330909 -3.121175355 N1 10.74565931 5.849545772 -4.883631237 C6 10.44970077 5.773624366 -6.228837522 H6 10.20026310 6.676602959 -6.771609768 C5 10.47309443 4.581663481 -6.881770756 H5 10.24327830 4.539185260 -7.936988107 C4 10.80860620 3.349742924 -6.203141035 O4 10.88286641 2.241773048 -6.727866033 N3 11.06845091 3.497481321 -4.860584624 H3 11.28610887 2.661086209 -4.348816769 C2 11.05782865 4.687946629 -4.162222854 O2 11.30960297 4.680464415 -2.956441505 C3 12.17446215 8.683888726 -5.391836312 H3 12.18559523 8.113908454 -6.322426657 C2 12.25011488 7.709761908 -4.204532837 H2 12.97360082 6.917451428 -4.400489446 O2 12.50738993 8.338641591 -2.948225171 HO 13.47266292 8.400920112 -2.825023285 O3 13.19086679 9.684186526 -5.411391569 P 14.67361015 9.360541875 -5.961155700 OP 15.39949579 10.65476778 -6.077097723 OP 14.54975482 8.510206611 -7.174532761 O5 15.37296360 8.473113223 -4.805763240 C5 15.90852471 9.071262363 -3.631515426 H5 15.16232379 9.727620345 -3.180480726 H5 16.77768475 9.677132941 -3.893492907 C4 16.33391102 8.026079965 -2.588012386 H4 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