Task GeometryOptimization
GeometryOptimization
    Method FIRE
End
System
    Atoms
        C 2.09552099968121 3.31131033053678 7.01917507235234 adf.R=2.00
        C 3.37012928498883 2.7427337917071 7.2257378742239 adf.R=2.00
        C 3.75328629348282 1.40636003183704 7.05324358196957 adf.R=2.00
        N 2.95767535428374 0.40094765975637 6.69415567266754 adf.R=1.83
        Cu 1.14786406668001 0.66675576920857 6.25533633736317 adf.R=1.883
        C 2.06806457147345 4.8307408098469 7.24636026109368 adf.R=2.00
        F 0.8234428701535 5.35358873799777 7.33804271000368 adf.R=1.72
        C 5.2398667611629 1.10460151716726 7.28015839744032 adf.R=2.00
        H -0.59899796425356 5.10962238759168 2.59885359730591 adf.R=1.30
        F 2.70366702019626 5.48289145151416 6.21814528014085 adf.R=1.72
        F 2.72884625463404 5.17785713031998 8.39441552755439 adf.R=1.72
        H 4.14678838663018 3.42987010517521 7.54229700853418 adf.R=1.30
        F 5.83954672071599 0.68101028132326 6.12864842096619 adf.R=1.72
        F 5.4244302548254 0.12724568479941 8.214331723249691 adf.R=1.72
        F 5.95329989232018 2.18672176921379 7.71000058755421 adf.R=1.72
        C 3.413128455143 -0.92854208900632 6.42907492030452 adf.R=2.00
        C 3.7672553582367 -1.26678416482439 5.10818499828066 adf.R=2.00
        C 3.35598560940489 -1.90366002143562 7.445201969586 adf.R=2.00
        C 4.06093402184975 -2.60019116305741 4.81083911895925 adf.R=2.00
        C 3.70310239899176 -0.22621236752786 4.0129767733215 adf.R=2.00
        C 3.65849088625894 -3.22647150236738 7.10680920167521 adf.R=2.00
        C 2.89341977012097 -1.52280281733896 8.838063926893881 adf.R=2.00
        C 4.00835244598909 -3.57958691654503 5.80187496734475 adf.R=2.00
        H 4.3157338351034 -2.88022842964032 3.78614836394501 adf.R=1.30
        C 4.97736051584578 -0.18769315818816 3.16668668695663 adf.R=2.00
        H 3.59146677296664 0.76077545984247 4.48762492171758 adf.R=1.30
        H -3.96738432591285 3.9757146107012 5.56831621917838 adf.R=1.30
        H 4.23463940565597 -4.61972552453305 5.55829616731552 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 2.43446656988936 -0.4775693865675 3.1819533388334 adf.R=2.00
        H 3.61433280482004 -4.00248432224195 7.87245754982519 adf.R=1.30
        H 3.07475841127545 -0.44385073632982 8.962352019825669 adf.R=1.30
        C 3.66415077405553 -2.25314066956475 9.944221695262369 adf.R=2.00
        C 1.3756035583262 -1.74671927725746 8.960238206281391 adf.R=2.00
        N 1.03361422465433 2.64626570954075 6.62479885023875 adf.R=1.83
        H 4.95262660734229 0.67198602194596 2.48368887957166 adf.R=1.30
        H 5.08824215809828 -1.09700285241157 2.55834273909212 adf.R=1.30
        H 5.86624829198681 -0.09563667668728 3.8058039776182 adf.R=1.30
        H 2.25181077583999 0.34170769056776 2.4754783518133 adf.R=1.30
        H 1.56179426423425 -0.55812544800745 3.84965649802736 adf.R=1.30
        H 2.51055776552996 -1.42123892138236 2.62015860759054 adf.R=1.30
        H 3.44273456753252 -3.33211989230858 9.95055504122214 adf.R=1.30
        H 3.38401942160977 -1.85084620723634 10.93010078947535 adf.R=1.30
        H 4.7494391029962 -2.12649410012745 9.81003931472361 adf.R=1.30
        H 0.83685014099838 -1.16886004324486 8.19021986595132 adf.R=1.30
        H 1.01073987242194 -1.42491273289195 9.948326304186789 adf.R=1.30
        H 1.13103103791382 -2.81251273247637 8.821629399807779 adf.R=1.30
        H 1.45025340434184 2.78161765066794 2.50725144404185 adf.R=1.30
        H -0.30192217653127 2.4690974921859 2.69412785749999 adf.R=1.30
        H -3.38572348196142 2.92438807673271 7.7364970733719 adf.R=1.30
        H 0.8692662864981 1.8083160231138 3.87221413154231 adf.R=1.30
        C -2.92688255817081 3.73734963199614 5.79715829288205 adf.R=2.00
        C -1.92414789600982 4.01257782786603 4.86635604618103 adf.R=2.00
        C -0.58328161303779 3.72703522993091 5.13844457464784 adf.R=2.00
        C -0.26453764002959 3.14234238827073 6.38427792688883 adf.R=2.00
        C -1.27084986750171 2.82469878038962 7.32588734725674 adf.R=2.00
        C -2.59608667126454 3.14529123760675 7.01642622067945 adf.R=2.00
        H -2.19646160262951 4.45194629123222 3.90562985716419 adf.R=1.30
        C 0.49974147744231 3.94235160589877 4.09810653265386 adf.R=2.00
        N -0.62093161797611 0.09585653485449 5.58818963315013 adf.R=1.83
        C -0.89069962679268 2.18015673502976 8.646681098293451 adf.R=2.00
        C 0.63424504818205 2.67516217527117 3.23741247553841 adf.R=2.00
        H 1.45847969387703 4.07137781141643 4.62199141235481 adf.R=1.30
        C 0.28407146409904 5.19833418939415 3.24888292654362 adf.R=2.00
        H 0.09519905184689 1.70325047224271 8.50545125972595 adf.R=1.30
        C -1.86438101194503 1.08294663211829 9.08986843424286 adf.R=2.00
        C -0.71920107389147 3.26131527248402 9.72716266489201 adf.R=2.00
        H 0.02243342023163 4.01102877002916 9.41456710412958 adf.R=1.30
        H -0.38746576582904 2.81418712353273 10.67731523286771 adf.R=1.30
        H -1.67536232062885 3.78217336058326 9.89934049513386 adf.R=1.30
        H -2.85600367140621 1.48993197014614 9.34369808910245 adf.R=1.30
        H -1.47277691085733 0.57452746373363 9.98454556266287 adf.R=1.30
        H -1.99771994995398 0.32765580217426 8.299441375420241 adf.R=1.30
        H 1.15476206670412 5.36595858001058 2.59759102010185 adf.R=1.30
        H 0.15275406954592 6.08560173505229 3.88712492861019 adf.R=1.30
        H -1.32896510073402 0.817695324316 5.80528764663098 adf.R=1.30
        H -0.98010601951341 -0.7909252753353599 5.96772440348301 adf.R=1.30
        H -0.64373738528682 -0.01637169642447 4.56471749858376 adf.R=1.30
    End
    BondOrders
         1 2 1.5
         1 6 1.0
         1 196 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
         5 196 1.0
         5 221 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
         9 225 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
         196 216 1.0
         209 223 1.0
         210 223 1.0
         211 218 1.0
         212 223 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
         217 218 1.5
         217 222 1.0
         220 223 1.0
         220 224 1.0
         220 225 1.0
         221 237 1.0
         221 238 1.0
         221 239 1.0
         222 226 1.0
         222 227 1.0
         222 228 1.0
         225 235 1.0
         225 236 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
