Task GeometryOptimization
GeometryOptimization
    Method FIRE
End
System
    Atoms
        H 4.7932908 -2.13039946 9.74689951 adf.R=1.30
        H 0.84591527 -1.21571034 8.18023936 adf.R=1.30
        H 1.05606194 -1.41781324 9.94012966 adf.R=1.30
        H 1.15430529 -2.83814187 8.853298499999999 adf.R=1.30
        C 5.11627053 -5.76591638 6.28610255 adf.R=2.00
        C 3.93083212 -5.61167067 4.19539929 adf.R=2.00
        C 5.39996919 -7.09977681 6.02630653 adf.R=2.00
        H 5.51535273 -5.30019355 7.18883068 adf.R=1.30
        C 4.21556041 -6.95216135 3.93378013 adf.R=2.00
        H 3.33191153 -5.04728338 3.47734762 adf.R=1.30
        C 4.92773185 -7.73172346 4.86279682 adf.R=2.00
        H 6.01613917 -7.65935232 6.73197117 adf.R=1.30
        H 3.83250272 -7.41155253 3.01958162 adf.R=1.30
        C 5.14876475 -9.181709639999999 4.68130196 adf.R=2.00
        C 5.04932855 -10.04014948 5.79271255 adf.R=2.00
        C 5.46340629 -9.742540290000001 3.43267064 adf.R=2.00
        C 5.26856423 -11.4102663 5.6662326 adf.R=2.00
        H 4.77559563 -9.62956073 6.76580319 adf.R=1.30
        C 5.67924258 -11.1154449 3.30938017 adf.R=2.00
        H 5.57087467 -9.09403547 2.56320177 adf.R=1.30
        C 5.5868847 -11.95446156 4.42042036 adf.R=2.00
        H 5.18634248 -12.05484653 6.54363073 adf.R=1.30
        H 5.94120859 -11.54059364 2.34497247 adf.R=1.30
        C -1.58641406 0.26531554 5.20135656 adf.R=2.00
        C -2.90978455 0.46124201 4.674909 adf.R=2.00
        H -3.25140077 1.4712706 4.94429262 adf.R=1.30
        H -3.60401866 -0.27835026 5.09918812 adf.R=1.30
        H -2.89961849 0.35929144 3.58043725 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 -8.588006200000001 4.70576502 4.71021405 adf.R=2.00
        C -9.50383418 4.43159189 5.74359224 adf.R=2.00
        C -10.87069754 4.6380483 5.56673195 adf.R=2.00
        C -11.35357309 5.11889255 4.34779302 adf.R=2.00
        C -10.45662818 5.38974301 3.31363069 adf.R=2.00
        C -9.087939929999999 5.18592892 3.48763341 adf.R=2.00
        H -9.14332007 4.03332674 6.69333455 adf.R=1.30
        H -11.56094503 4.42012776 6.38433351 adf.R=1.30
        H -12.42228908 5.28438992 4.2041123 adf.R=1.30
        H -10.83104452 5.78450211 2.37259686 adf.R=1.30
        H -8.397076589999999 5.43463904 2.68133802 adf.R=1.30
        H -6.6870196 3.77600803 2.94362083 adf.R=1.30
        C -7.14102341 4.50393168 4.93474654 adf.R=2.00
        C -6.58136329 4.78139016 6.19492068 adf.R=2.00
        C -5.23738215 4.54770847 6.45407846 adf.R=2.00
        C -4.38385679 4.03420964 5.46239357 adf.R=2.00
        C -4.93290411 3.79422416 4.18733416 adf.R=2.00
        C -6.28452017 4.02064261 3.92905777 adf.R=2.00
        H -7.20371985 5.21345891 6.98030203 adf.R=1.30
        H -4.83221199 4.79560756 7.43667224 adf.R=1.30
        H -3.39744231 2.92505633 7.7291309 adf.R=1.30
        H -4.30550747 3.38745546 3.39084687 adf.R=1.30
        C -2.97012352 3.74432101 5.77823948 adf.R=2.00
        C -1.95349182 4.00361468 4.84883332 adf.R=2.00
        C -0.61586774 3.71738383 5.12025576 adf.R=2.00
        C -0.2892349 3.14042032 6.36488218 adf.R=2.00
        C -1.29183463 2.8453997 7.3143078 adf.R=2.00
        C -2.61290526 3.17038466 7.01140961 adf.R=2.00
        H -2.21932997 4.46035078 3.89508002 adf.R=1.30
        C 0.45881174 3.94052319 4.0757076 adf.R=2.00
        N -0.5143688199999999 0.1278009 5.63326113 adf.R=1.83
        C -0.90322529 2.19993439 8.632317799999999 adf.R=2.00
        C 0.58332728 2.6755433 3.21267383 adf.R=2.00
        H 1.42063841 4.06931644 4.59357805 adf.R=1.30
        C 0.23078785 5.2032603 3.23957266 adf.R=2.00
        H 0.08213073999999999 1.72647076 8.482043620000001 adf.R=1.30
        C -1.86237524 1.09221946 9.077119339999999 adf.R=2.00
        C -0.71539222 3.27866179 9.712794069999999 adf.R=2.00
        H 0.01090645 4.03652015 9.383118550000001 adf.R=1.30
        H -0.35132686 2.83064123 10.65078701 adf.R=1.30
        H -1.6704631 3.78990599 9.9150882 adf.R=1.30
        H -2.85609565 1.48548156 9.342257630000001 adf.R=1.30
        H -1.45636418 0.58472629 9.966050170000001 adf.R=1.30
        H -1.98298641 0.34387852 8.27892123 adf.R=1.30
        H 1.0999391 5.38950483 2.59210093 adf.R=1.30
        H 0.08594931 6.08090554 3.88795985 adf.R=1.30
        H -0.65077652 5.11101283 2.58805784 adf.R=1.30
        H 1.41191693 2.77042806 2.49608597 adf.R=1.30
        H -0.34894205 2.49203654 2.65509413 adf.R=1.30
        H 0.7786579 1.79660486 3.84188315 adf.R=1.30
        N 1.00769526 2.63041975 6.59754398 adf.R=1.83
        C 2.07937195 3.29297576 6.97615441 adf.R=2.00
        C 3.3552036 2.726626 7.17741123 adf.R=2.00
        C 3.74371588 1.39134403 7.01415203 adf.R=2.00
        N 2.9457965 0.38287476 6.67204056 adf.R=1.83
        Cu 1.12629123 0.66249981 6.26554103 adf.R=1.883
        C 2.06043909 4.81539507 7.19422222 adf.R=2.00
        F 0.81960263 5.34617844 7.28786856 adf.R=1.72
        C 5.23359606 1.09448753 7.23288695 adf.R=2.00
        H 5.7635161 -13.02572542 4.31386599 adf.R=1.30
        F 2.69609917 5.45401178 6.15995295 adf.R=1.72
        F 2.72719257 5.1615644 8.336733430000001 adf.R=1.72
        H 4.13218033 3.41963474 7.48140941 adf.R=1.30
        F 5.82490339 0.66379563 6.08165472 adf.R=1.72
        F 5.42360968 0.12438993 8.17213418 adf.R=1.72
        F 5.94308542 2.18176389 7.65040192 adf.R=1.72
        C 3.40029319 -0.94343908 6.39432192 adf.R=2.00
        C 3.73268436 -1.27319925 5.06840919 adf.R=2.00
        C 3.35957968 -1.92703869 7.40126519 adf.R=2.00
        C 4.02896496 -2.59851968 4.75610361 adf.R=2.00
        C 3.67202829 -0.22641068 3.98140651 adf.R=2.00
        C 3.66524225 -3.24244927 7.0482709 adf.R=2.00
        C 2.91716621 -1.54875071 8.802513299999999 adf.R=2.00
        C 4.00626753 -3.60163112 5.73167244 adf.R=2.00
        H 4.30588326 -2.85778215 3.73280161 adf.R=1.30
        C 4.94802425 -0.21023239 3.13602214 adf.R=2.00
        H 3.57957701 0.7608288 4.45932382 adf.R=1.30
        C 2.39118206 -0.4608397 3.16456056 adf.R=2.00
        H 3.6118316 -4.02119491 7.80979833 adf.R=1.30
        H 3.09835504 -0.46899555 8.9198404 adf.R=1.30
        C 3.71180796 -2.26754219 9.89879176 adf.R=2.00
        C 1.40198929 -1.76920792 8.95521815 adf.R=2.00
        C 4.34847429 -4.99904964 5.39330164 adf.R=2.00
        H 4.95039722 0.6552312300000001 2.46076617 adf.R=1.30
        H 5.03759498 -1.11806162 2.52308109 adf.R=1.30
        H 5.83687986 -0.14882491 3.77857985 adf.R=1.30
        H 2.2210948 0.35371681 2.45044975 adf.R=1.30
        H 1.51501991 -0.51663351 3.83050393 adf.R=1.30
        H 2.44820104 -1.4116014 2.61258343 adf.R=1.30
        H 3.50063894 -3.34811328 9.91608448 adf.R=1.30
        H 3.44347945 -1.86066361 10.88607969 adf.R=1.30
    End
    BondOrders
         5 7 1.5
         5 8 1.0
         6 9 1.5
         6 10 1.0
         7 11 1.5
         7 12 1.0
         9 11 1.5
         9 13 1.0
         11 14 1.0
         14 15 1.5
         14 16 1.5
         15 17 1.5
         15 18 1.0
         16 19 1.5
         16 20 1.0
         17 21 1.5
         17 22 1.0
         19 21 1.5
         19 23 1.0
         24 25 1.0
         25 26 1.0
         25 27 1.0
         25 28 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
         191 192 1.5
         191 196 1.5
         191 203 1.0
         192 193 1.5
         192 197 1.0
         193 194 1.5
         193 198 1.0
         194 195 1.5
         194 199 1.0
         195 196 1.5
         195 200 1.0
         196 201 1.0
         202 208 1.0
         203 204 1.5
         203 208 1.5
         204 205 1.5
         204 209 1.0
         205 206 1.5
         205 210 1.0
         206 207 1.5
         206 213 1.0
         207 208 1.5
         207 212 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
         221 24 3.0
         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
         241 242 1.5
         242 243 1.5
         242 247 1.0
         243 244 1.5
         243 253 1.0
         244 245 1.5
         244 249 1.0
         245 257 1.0
         246 221 1.0
         246 241 1.0
         246 245 1.0
         247 248 1.0
         247 251 1.0
         247 252 1.0
         249 254 1.0
         249 255 1.0
         249 256 1.0
         250 21 1.0
         257 258 1.5
         257 259 1.5
         258 260 1.5
         258 261 1.0
         259 262 1.5
         259 263 1.0
         260 264 1.5
         260 265 1.0
         261 266 1.0
         261 267 1.0
         261 268 1.0
         262 264 1.5
         262 269 1.0
         263 270 1.0
         263 271 1.0
         263 272 1.0
         264 273 1.0
         266 274 1.0
         266 275 1.0
         266 276 1.0
         268 277 1.0
         268 278 1.0
         268 279 1.0
         271 1 1.0
         271 280 1.0
         271 281 1.0
         272 2 1.0
         272 3 1.0
         272 4 1.0
         273 5 1.5
         273 6 1.5
    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=Tetrahydrofuran cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    End
    NumericalQuality Good
EndEngine
