Task GeometryOptimization
GeometryOptimization
    Method FIRE
End
System
    Atoms
        C 2.0742168899365 3.29012411160148 6.98350636773082 adf.R=2.00
        C 3.35071934271498 2.72525424515924 7.18656476794248 adf.R=2.00
        C 3.74049303720838 1.39059541018484 7.02100088509467 adf.R=2.00
        N 2.94542193679331 0.38202806320763 6.67505646820176 adf.R=1.83
        Cu 1.12637453210575 0.66356631564646 6.26375438113251 adf.R=1.883
        C 2.05547074278395 4.81170820474937 7.20669484727717 adf.R=2.00
        F 0.81611353336829 5.34494411272196 7.29877423992636 adf.R=1.72
        C 5.22963303635086 1.09576863459886 7.24276439153449 adf.R=2.00
        H -2.8781425686987 0.34790068616522 3.55438753992909 adf.R=1.30
        F 2.69628326464125 5.45347428756681 6.17609598340602 adf.R=1.72
        F 2.72054824380184 5.15448421541365 8.35289723174602 adf.R=1.72
        H 4.12650444618001 3.4173650616313 7.49575733286523 adf.R=1.30
        F 5.82561564284088 0.66927997900005 6.09149515739798 adf.R=1.72
        F 5.41949928247348 0.12326775695263 8.179959223424079 adf.R=1.72
        F 5.937236520187 2.18342928337627 7.66513567904305 adf.R=1.72
        C 3.40410183637763 -0.94573687579473 6.40271450825832 adf.R=2.00
        C 3.74628565479169 -1.27473268673444 5.07848744008917 adf.R=2.00
        C 3.35532822865107 -1.92087768796956 7.41657239381749 adf.R=2.00
        C 4.04415721823396 -2.60617625296368 4.77449722928014 adf.R=2.00
        C 3.68044634230208 -0.22755570873453 3.99002632258418 adf.R=2.00
        C 3.66123249274002 -3.24178751949895 7.07251305986287 adf.R=2.00
        C 2.90677423066121 -1.54082593678528 8.81396542561806 adf.R=2.00
        C 4.00406826541678 -3.58817484780489 5.76368286840071 adf.R=2.00
        H 4.29559778241947 -2.87993907488984 3.74764201580033 adf.R=1.30
        C 4.95431407381658 -0.19991437781866 3.14142112346628 adf.R=2.00
        H 3.58251158394848 0.7592847049653 4.46811783538925 adf.R=1.30
        H -3.99366071780007 4.00829720494225 5.58167277795385 adf.R=1.30
        H 4.23330011617594 -4.62659757663465 5.51431333691122 adf.R=1.30
        H -5.92461426 9.56163031 0.0 region=Region_1 adf.R=1.30
        C -8.60869795 0.05282067 0.0 region=Region_1 adf.R=2.00
        C -9.98772177 0.05588335 0.0 region=Region_1 adf.R=2.00
        H -1.9401241 -0.8893839 0.0 region=Region_1 adf.R=1.30
        C -7.86834562 1.24784529 0.0 region=Region_1 adf.R=2.00
        C -8.57360703 2.48082433 0.0 region=Region_1 adf.R=2.00
        C -10.00487164 2.48261344 0.0 region=Region_1 adf.R=2.00
        C -10.72178793 1.25223992 0.0 region=Region_1 adf.R=2.00
        C -7.85388343 3.71674382 0.0 region=Region_1 adf.R=2.00
        C -8.56157589 4.94145949 0.0 region=Region_1 adf.R=2.00
        C -9.994612529999999 4.94511742 0.0 region=Region_1 adf.R=2.00
        C -10.70862494 3.72509577 0.0 region=Region_1 adf.R=2.00
        C -7.84741254 6.17822903 0.0 region=Region_1 adf.R=2.00
        C -8.55475755 7.41404718 0.0 region=Region_1 adf.R=2.00
        C -10.00339492 7.42124937 0.0 region=Region_1 adf.R=2.00
        C -10.70434192 6.18612107 0.0 region=Region_1 adf.R=2.00
        C -7.81371637 8.607615040000001 0.0 region=Region_1 adf.R=2.00
        C 5.0463364 -13.54337952 0.0 region=Region_1 adf.R=2.00
        C 2.89217104 -7.39817211 0.0 region=Region_1 adf.R=2.00
        C 4.33320688 -12.30533408 0.0 region=Region_1 adf.R=2.00
        C -10.74482817 8.62141201 0.0 region=Region_1 adf.R=2.00
        C 2.87906839 4.90027614 0.0 region=Region_1 adf.R=2.00
        C 0.05473828 -4.94740925 0.0 region=Region_1 adf.R=2.00
        C -2.14245744 8.59148272 0.0 region=Region_1 adf.R=2.00
        H -1.01857502 -12.34292538 0.0 region=Region_1 adf.R=1.30
        C 4.29452839 4.85875679 0.0 region=Region_1 adf.R=2.00
        C 2.16147316 3.68185144 0.0 region=Region_1 adf.R=2.00
        H 0.26593925 9.55358406 0.0 region=Region_1 adf.R=1.30
        C 0.74050126 -3.7272573 0.0 region=Region_1 adf.R=2.00
        C 0.05556577 -2.49020022 0.0 region=Region_1 adf.R=2.00
        H -3.80821098 -0.9198725800000001 0.0 region=Region_1 adf.R=1.30
        C -14.27951117 7.40078666 0.0 region=Region_1 adf.R=2.00
        H -16.06116785 6.22243762 0.0 region=Region_1 adf.R=1.30
        H -4.02394588 9.557630209999999 0.0 region=Region_1 adf.R=1.30
        C 0.7159138900000001 -1.2721114 0.0 region=Region_1 adf.R=2.00
        C 6.44234174 1.15934494 0.0 region=Region_1 adf.R=2.00
        C 0.0 0.0 0.0 region=Region_1 adf.R=2.00
        C -1.39443947 0.04607194 0.0 region=Region_1 adf.R=2.00
        H -8.31826395 9.57123178 0.0 region=Region_1 adf.R=1.30
        C 0.72439161 1.22076181 0.0 region=Region_1 adf.R=2.00
        C 7.16025886 -9.858295330000001 0.0 region=Region_1 adf.R=2.00
        C 6.47870903 -11.06970971 0.0 region=Region_1 adf.R=2.00
        C 2.90472042 -12.30817004 0.0 region=Region_1 adf.R=2.00
        C 2.19644605 -13.548748 0.0 region=Region_1 adf.R=2.00
        C 2.85630899 7.38416431 0.0 region=Region_1 adf.R=2.00
        C 2.16993608 6.1559433 0.0 region=Region_1 adf.R=2.00
        C 5.01408029 1.19801943 0.0 region=Region_1 adf.R=2.00
        C 7.13094751 -0.01639395 0.0 region=Region_1 adf.R=2.00
        C 4.2996897 2.43158328 0.0 region=Region_1 adf.R=2.00
        H -6.19744322 -0.91366475 0.0 region=Region_1 adf.R=1.30
        H 8.226199169999999 -2.46333948 0.0 region=Region_1 adf.R=1.30
        C 7.14759402 -4.93252654 0.0 region=Region_1 adf.R=2.00
        C 0.73908796 -6.17768882 0.0 region=Region_1 adf.R=2.00
        H 2.71403657 9.527107579999999 0.0 region=Region_1 adf.R=1.30
        C 6.47040949 -6.16469932 0.0 region=Region_1 adf.R=2.00
        C 2.87001761 2.43636859 0.0 region=Region_1 adf.R=2.00
        C 2.15382686 1.21201135 0.0 region=Region_1 adf.R=2.00
        C 6.47600427 -8.6182695 0.0 region=Region_1 adf.R=2.00
        H -14.81036194 8.35493087 0.0 region=Region_1 adf.R=1.30
        C 2.18832752 -8.62744157 0.0 region=Region_1 adf.R=2.00
        C 4.97677755 3.67496304 0.0 region=Region_1 adf.R=2.00
        C 5.02686446 -6.16674163 0.0 region=Region_1 adf.R=2.00
        H -8.104056030000001 -0.91065663 0.0 region=Region_1 adf.R=1.30
        C 6.44433022 -1.2676602 0.0 region=Region_1 adf.R=2.00
        C 7.16453683 -12.33045399 0.0 region=Region_1 adf.R=2.00
        H 8.24925706 -7.39104689 0.0 region=Region_1 adf.R=1.30
        C -12.93251076 0.07361574 0.0 region=Region_1 adf.R=2.00
        C 2.16530427 8.584148430000001 0.0 region=Region_1 adf.R=2.00
        C 6.47995646 -13.51099637 0.0 region=Region_1 adf.R=2.00
        C -14.333229 0.10126522 0.0 region=Region_1 adf.R=2.00
        C 5.03377738 -8.621525610000001 0.0 region=Region_1 adf.R=2.00
        H -10.499551 -0.90418508 0.0 region=Region_1 adf.R=1.30
        C 4.32390658 -7.39486401 0.0 region=Region_1 adf.R=2.00
        C -12.17764276 1.25329473 0.0 region=Region_1 adf.R=2.00
        C -12.8640924 2.50277022 0.0 region=Region_1 adf.R=2.00
        H -12.66804697 9.569349190000001 0.0 region=Region_1 adf.R=1.30
        H 8.239490780000001 -4.92413319 0.0 region=Region_1 adf.R=1.30
        C -14.30013426 2.52611115 0.0 region=Region_1 adf.R=2.00
        C -15.01370203 1.30407016 0.0 region=Region_1 adf.R=2.00
        C -14.96925913 6.22578414 0.0 region=Region_1 adf.R=2.00
        C 2.88619305 -4.94525032 0.0 region=Region_1 adf.R=2.00
        C 2.18240875 -6.17290814 0.0 region=Region_1 adf.R=2.00
        H 8.25218813 -9.857272679999999 0.0 region=Region_1 adf.R=1.30
        C -12.12596291 8.621810229999999 0.0 region=Region_1 adf.R=2.00
        C 0.07345955999999999 -12.34422354 0.0 region=Region_1 adf.R=2.00
        C -12.14217184 3.72715048 0.0 region=Region_1 adf.R=2.00
        H -10.23345305 9.58156048 0.0 region=Region_1 adf.R=1.30
        C -12.84459812 4.95646854 0.0 region=Region_1 adf.R=2.00
        H -12.44085086 -0.89726922 0.0 region=Region_1 adf.R=1.30
        H -14.88560593 -0.83995555 0.0 region=Region_1 adf.R=1.30
        C 0.76262507 -13.52200158 0.0 region=Region_1 adf.R=2.00
        H -1.63105543 9.55108199 0.0 region=Region_1 adf.R=1.30
        C -14.28259318 4.96764939 0.0 region=Region_1 adf.R=2.00
        C 4.31843655 -14.74758957 0.0 region=Region_1 adf.R=2.00
        C -4.310113 0.04479794 0.0 region=Region_1 adf.R=2.00
        C -5.6878385 0.04697622 0.0 region=Region_1 adf.R=2.00
        C 5.00574605 -1.25745578 0.0 region=Region_1 adf.R=2.00
        C 4.29490299 -0.02730442 0.0 region=Region_1 adf.R=2.00
        C 2.86118107 -0.02509589 0.0 region=Region_1 adf.R=2.00
        C -3.57033762 1.23855381 0.0 region=Region_1 adf.R=2.00
        C 2.15461382 -1.25531688 0.0 region=Region_1 adf.R=2.00
        C 2.92896923 -14.75022016 0.0 region=Region_1 adf.R=2.00
        C -4.27634595 2.47200573 0.0 region=Region_1 adf.R=2.00
        C -5.70774645 2.47546327 0.0 region=Region_1 adf.R=2.00
        C -14.9751643 3.76331724 0.0 region=Region_1 adf.R=2.00
        C 0.75428411 -11.08109382 0.0 region=Region_1 adf.R=2.00
        C -6.42077716 1.24554591 0.0 region=Region_1 adf.R=2.00
        C -3.55958561 3.7077153 0.0 region=Region_1 adf.R=2.00
        C 0.06748206 -9.872768199999999 0.0 region=Region_1 adf.R=2.00
        H -16.06722909 3.77102925 0.0 region=Region_1 adf.R=1.30
        C -4.26958604 4.93003975 0.0 region=Region_1 adf.R=2.00
        C -5.70398985 4.93426438 0.0 region=Region_1 adf.R=2.00
        H -16.10506805 1.3269895 0.0 region=Region_1 adf.R=1.30
        H -1.0372356 -4.94635705 0.0 region=Region_1 adf.R=1.30
        C -6.42007159 3.71357522 0.0 region=Region_1 adf.R=2.00
        C -3.55054076 6.16624058 0.0 region=Region_1 adf.R=2.00
        H 8.22249534 -0.01027153 0.0 region=Region_1 adf.R=1.30
        H -1.03159203 -2.53417935 0.0 region=Region_1 adf.R=1.30
        C -4.25701383 7.39819071 0.0 region=Region_1 adf.R=2.00
        C -5.70398035 7.4023242 0.0 region=Region_1 adf.R=2.00
        C 0.74627694 -8.63044663 0.0 region=Region_1 adf.R=2.00
        C 0.05884437 -7.40930113 0.0 region=Region_1 adf.R=2.00
        C -6.4165009 6.17305156 0.0 region=Region_1 adf.R=2.00
        C -3.51924432 8.59463257 0.0 region=Region_1 adf.R=2.00
        H -1.03306214 -7.41084632 0.0 region=Region_1 adf.R=1.30
        H -1.02442205 -9.87545759 0.0 region=Region_1 adf.R=1.30
        C 7.13441668 -2.47426543 0.0 region=Region_1 adf.R=2.00
        C 6.45680573 -3.71229186 0.0 region=Region_1 adf.R=2.00
        H 8.256564409999999 -12.32553825 0.0 region=Region_1 adf.R=1.30
        C 7.15730516 -7.39414265 0.0 region=Region_1 adf.R=2.00
        C -6.43585271 8.601889269999999 0.0 region=Region_1 adf.R=2.00
        C 5.03913668 -11.07696714 0.0 region=Region_1 adf.R=2.00
        C 0.01328533 2.4587324 0.0 region=Region_1 adf.R=2.00
        C -1.41162191 2.47083287 0.0 region=Region_1 adf.R=2.00
        C 4.32975365 -9.848741990000001 0.0 region=Region_1 adf.R=2.00
        C -2.11912287 1.23563093 0.0 region=Region_1 adf.R=2.00
        C 0.7286872 3.69048133 0.0 region=Region_1 adf.R=2.00
        C 4.31624837 -4.94224411 0.0 region=Region_1 adf.R=2.00
        C 0.02211564 4.91968287 0.0 region=Region_1 adf.R=2.00
        C -1.40785601 4.92470351 0.0 region=Region_1 adf.R=2.00
        C -2.12400189 3.7046771 0.0 region=Region_1 adf.R=2.00
        C 0.74248443 6.15579947 0.0 region=Region_1 adf.R=2.00
        C 0.04189457 7.39765006 0.0 region=Region_1 adf.R=2.00
        C -1.40980007 7.39403155 0.0 region=Region_1 adf.R=2.00
        C -2.11985265 6.16477665 0.0 region=Region_1 adf.R=2.00
        C 0.77390923 8.59253421 0.0 region=Region_1 adf.R=2.00
        C -12.13103908 6.18488142 0.0 region=Region_1 adf.R=2.00
        C -12.84871946 7.41675472 0.0 region=Region_1 adf.R=2.00
        C 2.8980314 -9.851832529999999 0.0 region=Region_1 adf.R=2.00
        C 2.19387767 -11.08245369 0.0 region=Region_1 adf.R=2.00
        C 5.01473133 -3.71067752 0.0 region=Region_1 adf.R=2.00
        C 4.30276699 -2.4857642 0.0 region=Region_1 adf.R=2.00
        C 2.87015566 -2.48498757 0.0 region=Region_1 adf.R=2.00
        C 2.1774203 -3.7177154 0.0 region=Region_1 adf.R=2.00
        H 6.06322219 3.71101976 0.0 region=Region_1 adf.R=1.30
        H 4.87382493 5.77844067 0.0 region=Region_1 adf.R=1.30
        H 7.00819339 2.08778755 0.0 region=Region_1 adf.R=1.30
        H 3.94333256 7.41111639 0.0 region=Region_1 adf.R=1.30
        H 7.02442844 -14.45794774 0.0 region=Region_1 adf.R=1.30
        H 4.86095509 -15.69549388 0.0 region=Region_1 adf.R=1.30
        H 0.22159226 -14.47083229 0.0 region=Region_1 adf.R=1.30
        H 2.39005815 -15.70016788 0.0 region=Region_1 adf.R=1.30
        C 2.40252994551477 -0.46244867296953 3.16830184666083 adf.R=2.00
        H 3.62611903441096 -4.01915631927111 7.83674554210207 adf.R=1.30
        H 3.08635409790306 -0.46111860868207 8.935491169693419 adf.R=1.30
        C 3.69701472136698 -2.26656198975144 9.909171442645111 adf.R=2.00
        C 1.39113649987491 -1.76834607696249 8.9562577990968 adf.R=2.00
        C -1.57401525083757 0.25195478036533 5.18380952314473 adf.R=2.00
        H 4.94698807305231 0.6673689779291599 2.46769887755566 adf.R=1.30
        H 5.04900806196737 -1.10540113138177 2.52535681539526 adf.R=1.30
        H 5.84497354059464 -0.13071977283066 3.78072697121157 adf.R=1.30
        H 2.23474538635896 0.35409396191122 2.45513617877831 adf.R=1.30
        H 1.52382569110431 -0.5188580143886 3.83082769845114 adf.R=1.30
        H 2.46232181065543 -1.4115895720048 2.61345402447439 adf.R=1.30
        H 3.48181957941401 -3.34663784808494 9.91750203977373 adf.R=1.30
        H 3.42987735191309 -1.86655670853169 10.89943903369305 adf.R=1.30
        H 4.77920602126682 -2.13353729534349 9.757518533110581 adf.R=1.30
        H 0.8373089578751099 -1.21262132588081 8.18118607633839 adf.R=1.30
        H 1.03663715843814 -1.4268723592521 9.94155382712793 adf.R=1.30
        H 1.15024378646502 -2.83822348291841 8.844661619686949 adf.R=1.30
        C -2.89388578673114 0.44846100860205 4.64941196824544 adf.R=2.00
        H -3.23576422206704 1.46166992140292 4.91454201443933 adf.R=1.30
        H -3.39975128531639 2.95789053783148 7.74985920724107 adf.R=1.30
        H -3.59078119685889 -0.2912991484438 5.07009794524736 adf.R=1.30
        C -2.95205943991434 3.76588433706384 5.80415414828362 adf.R=2.00
        C -1.9557279953438 4.02457362692211 4.86104873375262 adf.R=2.00
        C -0.61517792292407 3.72472507063131 5.12382313538976 adf.R=2.00
        C -0.29403150114388 3.13936069155789 6.36640010607819 adf.R=2.00
        C -1.29172000027288 2.83872482436795 7.31833786025214 adf.R=2.00
        C -2.61483419399115 3.17623395987843 7.02423229512732 adf.R=2.00
        H -2.23110901778639 4.45892655540995 3.89887902544649 adf.R=1.30
        C 0.46362759171145 3.93928764565258 4.0799490957253 adf.R=2.00
        N -0.50481034734107 0.11714611686681 5.62417283599393 adf.R=1.83
        C -0.90455761417396 2.19206197570843 8.63488919470899 adf.R=2.00
        C 0.58789239907297 2.67458049877832 3.21589585831675 adf.R=2.00
        H 1.42527660279695 4.06390073551904 4.59977444847732 adf.R=1.30
        C 0.24889121312108 5.20160516775363 3.23897210239216 adf.R=2.00
        H 0.08029625096425 1.71599618902406 8.48817487706094 adf.R=1.30
        C -1.87160939944163 1.08856772712865 9.07537596825197 adf.R=2.00
        C -0.72212082949462 3.27215356733018 9.715068823102699 adf.R=2.00
        H 0.00797832812523 4.02775674373419 9.388575184678279 adf.R=1.30
        H -0.36809321813192 2.82718017234311 10.65836855566665 adf.R=1.30
        H -1.67837514937796 3.78620463706812 9.905647373120891 adf.R=1.30
        H -2.86390917024269 1.48983486140178 9.334956137628909 adf.R=1.30
        H -1.47474607269178 0.57680457153362 9.965989832801871 adf.R=1.30
        H -1.99416359471571 0.34270951718128 8.274939365322849 adf.R=1.30
        H 1.12146105162991 5.37777766767902 2.59252122407422 adf.R=1.30
        H 0.11197754376453 6.08366565509614 3.88308272324829 adf.R=1.30
        H -0.63198948428988 5.11489518639509 2.58576056902089 adf.R=1.30
        H 1.41824978765609 2.76862975673518 2.50031431015423 adf.R=1.30
        H -0.34402072029997 2.49332269192782 2.65681100717157 adf.R=1.30
        H 0.7814539671077499 1.79487204911595 3.84466796883831 adf.R=1.30
        N 1.00524088676393 2.62790353894321 6.5980002285182 adf.R=1.83
    End
    BondOrders
         1 2 1.5
         1 6 1.0
         1 241 1.5
         2 3 1.5
         2 12 1.0
         3 4 1.5
         3 8 1.0
         4 16 1.0
         5 4 1.0
         5 221 1.0
         5 241 1.0
         6 7 1.0
         6 10 1.0
         6 11 1.0
         8 13 1.0
         8 14 1.0
         8 15 1.0
         9 209 1.0
         16 17 1.5
         16 18 1.5
         17 19 1.5
         17 20 1.0
         18 21 1.5
         18 22 1.0
         19 23 1.5
         19 24 1.0
         20 25 1.0
         20 26 1.0
         20 191 1.0
         21 23 1.5
         21 192 1.0
         22 193 1.0
         22 194 1.0
         22 195 1.0
         23 28 1.0
         25 197 1.0
         25 198 1.0
         25 199 1.0
         27 213 1.0
         29 159 1.0
         30 31 2.0
         30 33 1.0
         30 91 1.0
         31 36 1.0
         31 100 1.0
         32 66 1.0
         33 34 2.0
         33 135 1.0
         34 35 1.0
         34 37 1.0
         35 36 2.0
         35 40 1.0
         36 102 1.0
         37 38 2.0
         37 143 1.0
         38 39 1.0
         38 41 1.0
         39 40 2.0
         39 44 1.0
         40 114 1.0
         41 42 2.0
         41 151 1.0
         42 43 1.0
         42 45 1.0
         43 44 2.0
         43 49 1.0
         44 175 1.0
         45 67 1.0
         45 159 2.0
         46 48 1.0
         46 97 2.0
         46 122 1.0
         47 88 1.5
         47 101 1.0
         47 110 1.5
         48 71 1.5
         48 160 1.5
         49 112 2.0
         49 115 1.0
         50 54 1.5
         50 55 1.5
         50 74 1.0
         51 57 2.0
         51 81 1.0
         51 142 1.0
         52 120 1.0
         52 152 2.0
         52 172 1.0
         53 113 1.0
         54 89 1.5
         54 184 1.0
         55 84 1.5
         55 165 1.0
         56 174 1.0
         57 58 1.0
         57 182 1.0
         58 63 2.0
         58 146 1.0
         59 123 1.0
         60 87 1.0
         60 108 2.0
         60 176 1.0
         61 108 1.0
         62 152 1.0
         63 65 1.0
         63 129 1.0
         64 75 1.0
         64 76 2.0
         64 185 1.0
         65 66 2.0
         65 68 1.0
         66 164 1.0
         68 85 1.0
         68 161 2.0
         69 70 1.0
         69 86 2.0
         69 111 1.0
         70 93 2.0
         70 160 1.0
         71 72 1.0
         71 178 1.5
         72 119 2.0
         72 130 1.0
         73 74 1.5
         73 96 1.5
         73 186 1.0
         74 170 1.5
         75 77 1.5
         75 126 1.5
         76 92 1.0
         76 145 1.0
         77 84 1.0
         77 89 1.5
         78 124 1.0
         79 155 1.0
         80 83 1.0
         80 105 1.0
         80 156 2.0
         81 110 1.0
         81 150 2.0
         82 96 1.0
         83 90 1.0
         83 158 2.0
         84 85 1.5
         85 127 1.5
         86 99 1.0
         86 158 1.0
         88 149 1.0
         88 177 1.5
         89 183 1.0
         90 101 1.5
         90 166 1.5
         92 125 1.0
         92 155 2.0
         93 97 1.0
         93 157 1.0
         94 158 1.0
         95 98 2.0
         95 102 1.0
         95 117 1.0
         96 174 1.5
         97 187 1.0
         98 107 1.0
         98 118 1.0
         99 101 1.5
         99 163 1.5
         102 103 2.0
         103 106 1.0
         103 114 1.0
         104 112 1.0
         106 107 2.0
         106 133 1.0
         107 141 1.0
         108 121 1.0
         109 110 1.5
         109 166 1.0
         109 182 1.5
         112 176 1.0
         113 119 1.0
         113 134 2.0
         114 116 2.0
         116 121 1.0
         116 175 1.0
         119 189 1.0
         121 133 2.0
         122 130 2.0
         122 188 1.0
         123 124 2.0
         123 128 1.0
         124 135 1.0
         125 126 1.5
         125 180 1.5
         126 127 1.0
         127 129 1.5
         128 131 2.0
         128 164 1.0
         129 181 1.5
         130 190 1.0
         131 132 1.0
         131 136 1.0
         132 135 2.0
         132 143 1.0
         133 138 1.0
         134 137 1.0
         134 178 1.0
         136 139 2.0
         136 169 1.0
         137 149 2.0
         137 154 1.0
         139 140 1.0
         139 144 1.0
         140 143 2.0
         140 151 1.0
         144 147 2.0
         144 173 1.0
         147 148 1.0
         147 152 1.0
         148 151 2.0
         148 159 1.0
         149 150 1.0
         150 153 1.0
         155 156 1.0
         156 179 1.0
         160 163 1.5
         161 162 1.0
         161 165 1.0
         162 164 2.0
         162 169 1.0
         163 177 1.0
         165 167 2.0
         166 179 1.5
         167 168 1.0
         167 170 1.0
         168 169 2.0
         168 173 1.0
         170 171 1.5
         171 172 1.0
         171 174 1.5
         172 173 2.0
         175 176 2.0
         177 178 1.5
         179 180 1.5
         180 181 1.0
         181 182 1.5
         191 200 1.0
         191 201 1.0
         191 202 1.0
         194 203 1.0
         194 204 1.0
         194 205 1.0
         195 206 1.0
         195 207 1.0
         195 208 1.0
         196 209 1.0
         196 221 3.0
         209 210 1.0
         209 212 1.0
         211 218 1.0
         213 214 1.5
         213 218 1.5
         214 215 1.5
         214 219 1.0
         215 216 1.5
         215 220 1.0
         216 217 1.5
         216 241 1.0
         217 218 1.5
         217 222 1.0
         220 223 1.0
         220 224 1.0
         220 225 1.0
         222 226 1.0
         222 227 1.0
         222 228 1.0
         223 238 1.0
         223 239 1.0
         223 240 1.0
         225 235 1.0
         225 236 1.0
         225 237 1.0
         227 232 1.0
         227 233 1.0
         227 234 1.0
         228 229 1.0
         228 230 1.0
         228 231 1.0
    End
End
Constraints
    FixedRegion Region_1
End

Engine ADF
    Basis
        Type DZP
        Core Small
    End
    XC
        GGA BP86
        DISPERSION Grimme3
    End
    Solvation
        Surf Delley
        Solv name=Methanol cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    End
    NumericalQuality Good
EndEngine
