Task GeometryOptimization
GeometryOptimization
    Method FIRE
    CoordinateType Cartesian
End
System
    Atoms
        C 6.31933429 2.11942423 11.41371952 region=Region_1 adf.R=2.00
        C 7.00354315 -1.50935316 7.86259212 region=Region_1 adf.R=2.00
        C 6.32839031 2.12069121 -9.990371830000001 region=Region_1 adf.R=2.00
        C 5.28047981 8.137473630000001 -0.68503981 region=Region_1 adf.R=2.00
        C 7.23113402 -2.71462681 7.15467133 region=Region_1 adf.R=2.00
        C 7.01953238 -1.50872498 9.289686769999999 region=Region_1 adf.R=2.00
        C 5.5569683 5.73290409 -9.289075179999999 region=Region_1 adf.R=2.00
        C 7.27327174 -2.71252401 -11.4574722 region=Region_1 adf.R=2.00
        C 5.49597683 6.96268783 1.42247266 region=Region_1 adf.R=2.00
        C 5.27800317 6.93175733 -11.45680087 region=Region_1 adf.R=2.00
        C 6.55867938 0.91375788 -12.12249753 region=Region_1 adf.R=2.00
        C 7.03531362 -1.4800257 -13.57540448 region=Region_1 adf.R=2.00
        C 7.27912877 -2.6787019 -14.28339669 region=Region_1 adf.R=2.00
        C 5.47648777 6.95979308 -2.86537725 region=Region_1 adf.R=2.00
        C 6.18634702 3.34152145 0.71763968 region=Region_1 adf.R=2.00
        C 6.54167473 0.90725579 -7.85132135 region=Region_1 adf.R=2.00
        C 6.06598849 3.32356966 7.85116871 region=Region_1 adf.R=2.00
        C 5.90814271 4.53678558 2.85658528 region=Region_1 adf.R=2.00
        C 5.81400368 4.52042906 -9.99507463 region=Region_1 adf.R=2.00
        C 7.45191426 -3.88447963 -3.60217974 region=Region_1 adf.R=2.00
        C 6.54896429 0.91646677 13.56118124 region=Region_1 adf.R=2.00
        H 4.82661135 9.02527456 11.71954158 region=Region_1 adf.R=1.30
        C 6.97793393 -1.51098376 -3.57295313 region=Region_1 adf.R=2.00
        C 6.07230514 3.32421129 5.00134436 region=Region_1 adf.R=2.00
        C 6.51988297 0.90305616 -5.00089259 region=Region_1 adf.R=2.00
        C 7.03531362 -1.4800257 13.57540448 region=Region_1 adf.R=2.00
        C -3.86304336 -1.53997338 -0.0 adf.R=2.00
        C -2.75439004 -0.69235686 -0.0 adf.R=2.00
        C 2.13532288 4.41340911 -0.0 adf.R=2.00
        C -2.72558482 0.77495038 -0.0 adf.R=2.00
        C 0.75282891 4.22076476 -0.0 adf.R=2.00
        O 0.51591597 -4.14175559 -0.0 adf.R=1.72
        C 3.32074924 0.78962619 -0.0 adf.R=2.00
        N 1.0870518 1.82519941 -0.0 adf.R=1.83
        N 0.12064742 -0.03643029 2.08699952 adf.R=1.83
        C -2.36280719 -3.45302595 -0.0 adf.R=2.00
        C 2.42375192 2.01699622 -0.0 adf.R=2.00
        H -2.18130119 -4.52812648 -0.0 adf.R=1.30
        C -3.80496601 1.65159144 -0.0 adf.R=2.00
        H 1.93999955 -1.03142538 1.98527418 adf.R=1.30
        H 0.07674171 5.07438392 -0.0 adf.R=1.30
        O 3.65098444 0.36637217 -1.14123572 adf.R=1.72
        N -1.50382226 -1.25074215 -0.0 adf.R=1.83
        Ru 0.0 0.0 0.0 adf.R=1.950
        N 0.12064742 -0.03643029 -2.08699952 adf.R=1.83
        C 0.24920665 2.92373577 -0.0 adf.R=2.00
        C -1.2852234 -2.57714609 -0.0 adf.R=2.00
        N -1.44329898 1.28710382 -0.0 adf.R=1.83
        C 0.40308514 -0.0769436 4.86841012 adf.R=2.00
        H 4.0578174 3.4222894 -0.0 adf.R=1.30
        H 2.25875744 -1.12581477 4.45555347 adf.R=1.30
        C -2.2569508 3.52168597 -0.0 adf.R=2.00
        C -3.56386874 3.02884218 -0.0 adf.R=2.00
        H -4.82484453 1.2673536 -0.0 adf.R=1.30
        C -1.18932485 2.62380869 -0.0 adf.R=2.00
        C -3.66026391 -2.92225086 -0.0 adf.R=2.00
        C 1.3684522 -0.65017784 4.04247789 adf.R=2.00
        C 1.3684522 -0.65017784 -4.04247789 adf.R=2.00
        C 0.19544338 -2.94076098 -0.0 adf.R=2.00
        C 2.97341575 3.30700081 -0.0 adf.R=2.00
        C -0.82002362 0.5163022 2.89015588 adf.R=2.00
        H -1.49645108 0.97986173 4.87053885 adf.R=1.30
        C 0.40308514 -0.0769436 -4.86841012 adf.R=2.00
        O 1.02625165 -1.93629406 -0.0 adf.R=1.72
        H -1.68014177 0.97411041 2.40682649 adf.R=1.30
        H -4.52194293 -3.59100357 -0.0 adf.R=1.30
        H -4.40377454 3.72424318 -0.0 adf.R=1.30
        C -0.82002362 0.5163022 -2.89015588 adf.R=2.00
        C 1.2014394 -0.61346735 2.66384431 adf.R=2.00
        H -2.07867259 4.59643439 -0.0 adf.R=1.30
        O 3.65098444 0.36637217 1.14123572 adf.R=1.72
        H 2.54684013 5.42417067 -0.0 adf.R=1.30
        H -1.68014177 0.97411041 -2.40682649 adf.R=1.30
        C -0.71024049 0.51565098 -4.27431529 adf.R=2.00
        C -0.71024049 0.51565098 4.27431529 adf.R=2.00
        H 2.25875744 -1.12581477 -4.45555347 adf.R=1.30
        H 1.93999955 -1.03142538 -1.98527418 adf.R=1.30
        C 1.2014394 -0.61346735 -2.66384431 adf.R=2.00
        H -4.87278152 -1.12973363 -0.0 adf.R=1.30
        H -1.49645108 0.97986173 -4.87053885 adf.R=1.30
        H 0.51593805 -0.09001831 5.9537644 adf.R=1.30
        H 0.51593805 -0.09001831 -5.9537644 adf.R=1.30
        C 6.77293565 -0.29313933 -1.42961104 region=Region_1 adf.R=2.00
        C 6.29824132 2.1143122 -7.13874634 region=Region_1 adf.R=2.00
        C 5.66958265 5.74867985 -3.57376515 region=Region_1 adf.R=2.00
        C 6.29505892 2.11428932 -14.24209233 region=Region_1 adf.R=2.00
        C 7.00354315 -1.50935316 -7.86259212 region=Region_1 adf.R=2.00
        C 6.04423035 3.31238974 13.56061361 region=Region_1 adf.R=2.00
        H 7.70025355 -4.81072312 11.72064198 region=Region_1 adf.R=1.30
        C 6.98363498 -1.50890425 -0.71296857 region=Region_1 adf.R=2.00
        C 5.82518944 4.5242828 7.14238419 region=Region_1 adf.R=2.00
        C 6.31933429 2.11942423 -11.41371952 region=Region_1 adf.R=2.00
        C 6.29505892 2.11428932 14.24209233 region=Region_1 adf.R=2.00
        C 7.46074483 -3.88412405 4.97278314 region=Region_1 adf.R=2.00
        H 5.26202658 6.88201737 15.36595494 region=Region_1 adf.R=1.30
        C 5.28047981 8.137473630000001 0.68503981 region=Region_1 adf.R=2.00
        C 5.26702897 8.135156889999999 -3.60319594 region=Region_1 adf.R=2.00
        C 6.53353299 0.90599368 -3.56904278 region=Region_1 adf.R=2.00
        H 7.66004343 -4.81832755 9.775188529999999 region=Region_1 adf.R=1.30
        C 6.75759898 -0.29606972 2.85480111 region=Region_1 adf.R=2.00
        H 7.53971087 -4.83995656 1.18924261 region=Region_1 adf.R=1.30
        C 7.19514113 -2.71698633 -1.42142773 region=Region_1 adf.R=2.00
        C 5.47648777 6.95979308 2.86537725 region=Region_1 adf.R=2.00
        H 7.53971087 -4.83995656 -1.18924261 region=Region_1 adf.R=1.30
        H 7.64454032 -4.82026609 3.09824249 region=Region_1 adf.R=1.30
        C 6.7985882 -0.28866487 11.42353874 region=Region_1 adf.R=2.00
        H 7.63826883 -4.82287604 -7.39248498 region=Region_1 adf.R=1.30
        H 4.83319358 9.0256977 -9.773622509999999 region=Region_1 adf.R=1.30
        C 5.53523049 5.71862802 -12.14325912 region=Region_1 adf.R=2.00
        C 7.51092971 -3.8672756 12.21038598 region=Region_1 adf.R=2.00
        C 5.27800317 6.93175733 11.45680087 region=Region_1 adf.R=2.00
        H 7.70287787 -4.76475109 -14.14986749 region=Region_1 adf.R=1.30
        C 6.07411725 3.32635995 9.28240969 region=Region_1 adf.R=2.00
        C 7.27912877 -2.6787019 14.28339669 region=Region_1 adf.R=2.00
        H 7.65915046 -4.81884141 5.47747905 region=Region_1 adf.R=1.30
        C 5.72774474 5.75847199 -0.71346291 region=Region_1 adf.R=2.00
        C 7.22352409 -2.71438959 5.70997754 region=Region_1 adf.R=2.00
        H 4.81968883 8.978641720000001 14.14869367 region=Region_1 adf.R=1.30
        C 6.74865312 -0.29914396 5.71589233 region=Region_1 adf.R=2.00
        C 7.45191426 -3.88447963 3.60217974 region=Region_1 adf.R=2.00
        H 7.70025355 -4.81072312 -11.72064198 region=Region_1 adf.R=1.30
        H 5.77508476 4.49779416 -15.33368824 region=Region_1 adf.R=1.30
        C 6.18634702 3.34152145 -0.71763968 region=Region_1 adf.R=2.00
        C 6.29140444 2.11279013 5.71446728 region=Region_1 adf.R=2.00
        C 6.79106138 -0.27789737 -14.24955384 region=Region_1 adf.R=2.00
        C 7.22352409 -2.71438959 -5.70997754 region=Region_1 adf.R=2.00
        H 7.70287787 -4.76475109 14.14986749 region=Region_1 adf.R=1.30
        C 7.47547675 -3.88163559 9.268117699999999 region=Region_1 adf.R=2.00
        C 6.74865312 -0.29914396 -5.71589233 region=Region_1 adf.R=2.00
        H 7.63826883 -4.82287604 7.39248498 region=Region_1 adf.R=1.30
        C 6.98121758 -1.5124185 4.99959244 region=Region_1 adf.R=2.00
        C 6.56218894 0.91044656 -9.28246656 region=Region_1 adf.R=2.00
        C 7.46272443 -3.88328128 -7.8951094 region=Region_1 adf.R=2.00
        C 6.29824132 2.1143122 7.13874634 region=Region_1 adf.R=2.00
        H 4.87908812 9.03558044 7.39086874 region=Region_1 adf.R=1.30
        C 6.07411725 3.32635995 -9.28240969 region=Region_1 adf.R=2.00
        C 5.22745359 8.128969039999999 4.97331208 region=Region_1 adf.R=2.00
        H 4.83319358 9.0256977 9.773622509999999 region=Region_1 adf.R=1.30
        C 5.26598527 6.89712667 14.28238987 region=Region_1 adf.R=2.00
        C 6.10305432 3.32807917 3.56937511 region=Region_1 adf.R=2.00
        C 5.78278 4.50248262 14.24910676 region=Region_1 adf.R=2.00
        C 7.51092971 -3.8672756 -12.21038598 region=Region_1 adf.R=2.00
        C 5.22745359 8.128969039999999 -4.97331208 region=Region_1 adf.R=2.00
        H 7.64454032 -4.82026609 -3.09824249 region=Region_1 adf.R=1.30
        C 6.97793393 -1.51098376 3.57295313 region=Region_1 adf.R=2.00
        C 5.57503105 5.73412612 -7.86198222 region=Region_1 adf.R=2.00
        C 5.26598527 6.89712667 -14.28238987 region=Region_1 adf.R=2.00
        C 6.07230514 3.32421129 -5.00134436 region=Region_1 adf.R=2.00
        C 5.5569683 5.73290409 9.289075179999999 region=Region_1 adf.R=2.00
        H 7.66004343 -4.81832755 -9.775188529999999 region=Region_1 adf.R=1.30
        C 5.94862675 4.54345712 1.43128648 region=Region_1 adf.R=2.00
        C 7.46074483 -3.88412405 -4.97278314 region=Region_1 adf.R=2.00
        H 6.28800529 2.11253767 -15.32673696 region=Region_1 adf.R=1.30
        C 6.53353299 0.90599368 3.56904278 region=Region_1 adf.R=2.00
        C 5.52842728 5.70219115 -13.57462082 region=Region_1 adf.R=2.00
        C 5.63078514 5.74325219 -4.99993111 region=Region_1 adf.R=2.00
        C 6.76153422 -0.29776079 -7.14275172 region=Region_1 adf.R=2.00
        C 6.32839031 2.12069121 9.990371830000001 region=Region_1 adf.R=2.00
        C 6.76153422 -0.29776079 7.14275172 region=Region_1 adf.R=2.00
        C 5.34522616 6.9390625 7.15408928 region=Region_1 adf.R=2.00
        C 5.29151396 6.93018969 -10.00418672 region=Region_1 adf.R=2.00
        H 6.78813045 -0.27527331 -15.33410477 region=Region_1 adf.R=1.30
        C 6.55867938 0.91375788 12.12249753 region=Region_1 adf.R=2.00
        C 7.20799726 -2.71562286 2.86436853 region=Region_1 adf.R=2.00
        C 5.57503105 5.73412612 7.86198222 region=Region_1 adf.R=2.00
        C 7.5141959 -3.84808681 13.6028453 region=Region_1 adf.R=2.00
        H 5.26202658 6.88201737 -15.36595494 region=Region_1 adf.R=1.30
        C 6.58101377 0.91413429 0.7154192700000001 region=Region_1 adf.R=2.00
        C 6.05626133 3.31962055 12.12214391 region=Region_1 adf.R=2.00
        C 6.29140444 2.11279013 -5.71446728 region=Region_1 adf.R=2.00
        H 7.27915451 -2.6639696 -15.3669193 region=Region_1 adf.R=1.30
        C 5.90814271 4.53678558 -2.85658528 region=Region_1 adf.R=2.00
        C 7.01953238 -1.50872498 -9.289686769999999 region=Region_1 adf.R=2.00
        C 5.8027094 4.51821321 -11.4230229 region=Region_1 adf.R=2.00
        C 5.52842728 5.70219115 13.57462082 region=Region_1 adf.R=2.00
        H 5.77508476 4.49779416 15.33368824 region=Region_1 adf.R=1.30
        C 7.27327174 -2.71252401 11.4574722 region=Region_1 adf.R=2.00
        C 7.46272443 -3.88328128 7.8951094 region=Region_1 adf.R=2.00
        C 6.06598849 3.32356966 -7.85116871 region=Region_1 adf.R=2.00
        C 7.25865998 -2.71120499 -10.00511387 region=Region_1 adf.R=2.00
        C 7.5141959 -3.84808681 -13.6028453 region=Region_1 adf.R=2.00
        C 6.75759898 -0.29606972 -2.85480111 region=Region_1 adf.R=2.00
        C 5.39543232 6.94670507 5.70986069 region=Region_1 adf.R=2.00
        C 5.01956844 8.064175840000001 -13.60182047 region=Region_1 adf.R=2.00
        H 6.78813045 -0.27527331 15.33410477 region=Region_1 adf.R=1.30
        C 5.04725577 8.09501113 9.266779359999999 region=Region_1 adf.R=2.00
        C 5.78278 4.50248262 -14.24910676 region=Region_1 adf.R=2.00
        C 6.58101377 0.91413429 -0.7154192700000001 region=Region_1 adf.R=2.00
        C 7.25865998 -2.71120499 10.00511387 region=Region_1 adf.R=2.00
        C 5.34522616 6.9390625 -7.15408928 region=Region_1 adf.R=2.00
        C 5.29151396 6.93018969 10.00418672 region=Region_1 adf.R=2.00
        C 6.56218894 0.91044656 9.28246656 region=Region_1 adf.R=2.00
        C 7.03561995 -1.49549455 12.14403053 region=Region_1 adf.R=2.00
        C 5.8027094 4.51821321 11.4230229 region=Region_1 adf.R=2.00
        C 6.77293565 -0.29313933 1.42961104 region=Region_1 adf.R=2.00
        C 7.03561995 -1.49549455 -12.14403053 region=Region_1 adf.R=2.00
        H 4.82661135 9.02527456 -11.71954158 region=Region_1 adf.R=1.30
        C 5.63078514 5.74325219 4.99993111 region=Region_1 adf.R=2.00
        H 4.81968883 8.978641720000001 -14.14869367 region=Region_1 adf.R=1.30
        C 6.05626133 3.31962055 -12.12214391 region=Region_1 adf.R=2.00
        C 5.39543232 6.94670507 -5.70986069 region=Region_1 adf.R=2.00
        C 6.7985882 -0.28866487 -11.42353874 region=Region_1 adf.R=2.00
        C 5.04725577 8.09501113 -9.266779359999999 region=Region_1 adf.R=2.00
        C 5.66958265 5.74867985 3.57376515 region=Region_1 adf.R=2.00
        H 5.10475643 9.07675364 -1.1893686 region=Region_1 adf.R=1.30
        C 6.37354439 2.12531142 1.43078372 region=Region_1 adf.R=2.00
        C 6.04423035 3.31238974 -13.56061361 region=Region_1 adf.R=2.00
        C 5.02482848 8.08354838 -12.20933191 region=Region_1 adf.R=2.00
        C 5.81400368 4.52042906 9.99507463 region=Region_1 adf.R=2.00
        C 6.33589567 2.12013482 -2.85535346 region=Region_1 adf.R=2.00
        C 5.72774474 5.75847199 0.71346291 region=Region_1 adf.R=2.00
        C 6.98363498 -1.50890425 0.71296857 region=Region_1 adf.R=2.00
        H 5.10475643 9.07675364 1.1893686 region=Region_1 adf.R=1.30
        C 5.07540927 8.09994983 7.89376288 region=Region_1 adf.R=2.00
        C 5.49597683 6.96268783 -1.42247266 region=Region_1 adf.R=2.00
        C 6.98121758 -1.5124185 -4.99959244 region=Region_1 adf.R=2.00
        H 5.06769463 9.070912570000001 5.47841443 region=Region_1 adf.R=1.30
        C 7.19514113 -2.71698633 1.42142773 region=Region_1 adf.R=2.00
        C 6.7949054 -0.28958956 -9.99505939 region=Region_1 adf.R=2.00
        H 4.87908812 9.03558044 -7.39086874 region=Region_1 adf.R=1.30
        C 5.82518944 4.5242828 -7.14238419 region=Region_1 adf.R=2.00
        H 5.13428904 9.08169554 -3.09946326 region=Region_1 adf.R=1.30
        C 6.79106138 -0.27789737 14.24955384 region=Region_1 adf.R=2.00
        C 5.94862675 4.54345712 -1.43128648 region=Region_1 adf.R=2.00
        H 5.06769463 9.070912570000001 -5.47841443 region=Region_1 adf.R=1.30
        H 6.28800529 2.11253767 15.32673696 region=Region_1 adf.R=1.30
        C 7.47547675 -3.88163559 -9.268117699999999 region=Region_1 adf.R=2.00
        C 5.83865599 4.52525512 -5.71562902 region=Region_1 adf.R=2.00
        C 6.37354439 2.12531142 -1.43078372 region=Region_1 adf.R=2.00
        C 7.23113402 -2.71462681 -7.15467133 region=Region_1 adf.R=2.00
        C 7.20799726 -2.71562286 -2.86436853 region=Region_1 adf.R=2.00
        C 6.7949054 -0.28958956 9.99505939 region=Region_1 adf.R=2.00
        C 5.02482848 8.08354838 12.20933191 region=Region_1 adf.R=2.00
        H 5.13428904 9.08169554 3.09946326 region=Region_1 adf.R=1.30
        C 6.33589567 2.12013482 2.85535346 region=Region_1 adf.R=2.00
        C 5.53523049 5.71862802 12.14325912 region=Region_1 adf.R=2.00
        C 5.26702897 8.135156889999999 3.60319594 region=Region_1 adf.R=2.00
        C 6.51988297 0.90305616 5.00089259 region=Region_1 adf.R=2.00
        C 5.01956844 8.064175840000001 13.60182047 region=Region_1 adf.R=2.00
        C 5.07540927 8.09994983 -7.89376288 region=Region_1 adf.R=2.00
        H 7.65915046 -4.81884141 -5.47747905 region=Region_1 adf.R=1.30
        C 5.83865599 4.52525512 5.71562902 region=Region_1 adf.R=2.00
        C 6.54167473 0.90725579 7.85132135 region=Region_1 adf.R=2.00
        C 6.54896429 0.91646677 -13.56118124 region=Region_1 adf.R=2.00
        C 6.10305432 3.32807917 -3.56937511 region=Region_1 adf.R=2.00
        C 7.3895416 -3.89608684 -0.6850621 region=Region_1 adf.R=2.00
        H 7.27915451 -2.6639696 15.3669193 region=Region_1 adf.R=1.30
        C 7.3895416 -3.89608684 0.6850621 region=Region_1 adf.R=2.00
    End
    BondOrders
         2 5 1.5
         2 6 1.0
         7 19 1.5
         12 13 1.5
         27 28 1.5
         27 56 1.5
         27 79 1.0
         28 30 1.5
         28 43 1.0
         29 31 1.5
         29 60 1.5
         29 72 1.0
         30 39 1.5
         30 48 1.0
         31 41 1.0
         31 46 1.5
         32 59 1.5
         33 37 1.0
         33 42 1.5
         33 71 1.5
         34 37 1.5
         34 46 1.0
         35 61 1.5
         35 69 1.5
         36 38 1.0
         36 47 1.5
         36 56 1.5
         37 60 1.5
         39 53 1.5
         39 54 1.0
         40 69 1.0
         43 47 1.5
         44 34 1.0
         44 35 1.0
         44 43 1.0
         44 45 1.0
         44 48 1.0
         44 64 1.0
         45 68 1.5
         45 78 1.5
         46 55 1.5
         47 59 1.0
         48 55 1.0
         49 57 1.5
         49 75 1.5
         49 81 1.0
         50 60 1.0
         51 57 1.0
         52 53 1.5
         52 55 1.5
         52 70 1.0
         53 67 1.0
         56 66 1.0
         57 69 1.5
         58 63 1.5
         58 76 1.0
         58 78 1.5
         59 64 1.5
         61 65 1.0
         61 75 1.5
         62 75 1.0
         63 74 1.5
         63 82 1.0
         68 73 1.0
         68 74 1.5
         74 80 1.0
         77 78 1.0
         83 90 1.0
         83 182 1.5
         83 188 1.5
         84 16 1.5
         84 170 1.0
         84 179 1.5
         85 14 1.5
         85 156 1.5
         85 172 1.0
         86 153 1.0
         86 207 1.5
         86 244 1.5
         87 157 1.0
         87 173 1.0
         87 230 1.5
         88 93 1.5
         88 141 1.5
         88 169 1.0
         89 110 1.0
         90 102 1.5
         90 212 1.5
         91 17 1.5
         91 165 1.0
         91 242 1.5
         92 3 1.0
         92 11 1.5
         92 200 1.5
         93 21 1.5
         93 226 1.0
         94 115 1.0
         94 117 1.5
         94 120 1.5
         95 139 1.0
         96 4 1.5
         96 9 1.5
         96 213 1.0
         97 14 1.5
         97 143 1.5
         97 222 1.0
         98 25 1.0
         98 182 1.5
         98 210 1.5
         99 128 1.0
         100 145 1.0
         100 154 1.5
         100 195 1.5
         101 248 1.0
         102 231 1.0
         102 246 1.5
         103 9 1.0
         103 204 1.5
         103 237 1.5
         104 246 1.0
         105 120 1.0
         106 163 1.5
         106 193 1.5
         106 232 1.0
         107 133 1.0
         108 203 1.0
         109 10 1.5
         109 155 1.0
         109 174 1.5
         110 166 1.5
         110 177 1.5
         111 191 1.0
         111 233 1.5
         111 236 1.5
         112 181 1.0
         113 17 1.0
         113 158 1.5
         113 209 1.5
         114 26 1.5
         114 166 1.5
         114 247 1.0
         116 211 1.5
         116 215 1.5
         116 224 1.0
         117 5 1.0
         117 131 1.5
         118 239 1.0
         119 131 1.0
         119 159 1.5
         119 238 1.5
         120 164 1.5
         121 142 1.0
         122 187 1.0
         123 15 1.0
         123 224 1.5
         123 229 1.5
         124 24 1.5
         124 134 1.0
         124 238 1.5
         125 12 1.5
         125 162 1.0
         125 244 1.5
         126 152 1.5
         126 216 1.5
         126 230 1.0
         127 166 1.0
         128 178 1.5
         128 189 1.5
         129 25 1.5
         129 157 1.5
         129 216 1.0
         130 178 1.0
         131 145 1.5
         132 3 1.5
         132 16 1.0
         132 219 1.5
         133 227 1.5
         133 230 1.5
         134 17 1.5
         134 243 1.5
         135 214 1.0
         136 3 1.5
         136 19 1.5
         136 179 1.0
         137 183 1.5
         137 217 1.0
         137 237 1.5
         138 186 1.0
         139 175 1.5
         139 239 1.5
         140 18 1.5
         140 24 1.0
         140 235 1.5
         141 175 1.5
         141 176 1.0
         142 8 1.5
         142 181 1.5
         143 201 1.5
         143 225 1.0
         144 20 1.0
         145 164 1.5
         146 7 1.0
         146 190 1.5
         146 221 1.0
         147 155 1.5
         147 167 1.0
         147 184 1.5
         148 170 1.5
         148 228 1.5
         148 245 1.0
         149 165 1.0
         149 191 1.5
         149 209 1.5
         150 227 1.0
         151 15 1.5
         151 18 1.5
         151 211 1.0
         152 20 1.5
         152 241 1.0
         154 235 1.5
         154 238 1.0
         155 187 1.5
         156 201 1.5
         156 228 1.0
         157 16 1.5
         158 1 1.0
         158 192 1.5
         159 2 1.0
         159 243 1.5
         160 165 1.5
         160 183 1.0
         160 214 1.5
         161 7 1.5
         161 10 1.0
         161 203 1.5
         163 1 1.5
         163 21 1.0
         164 218 1.0
         168 188 1.0
         168 195 1.5
         168 206 1.5
         169 1 1.5
         169 194 1.5
         170 25 1.5
         171 13 1.0
         172 224 1.5
         172 245 1.5
         173 180 1.5
         173 219 1.5
         174 19 1.0
         174 200 1.5
         175 236 1.0
         177 189 1.0
         177 193 1.5
         178 5 1.5
         179 221 1.5
         180 8 1.0
         180 227 1.5
         181 13 1.5
         182 23 1.0
         183 198 1.5
         184 199 1.0
         184 208 1.5
         185 223 1.0
         186 191 1.5
         186 214 1.5
         187 207 1.5
         188 229 1.5
         189 6 1.5
         190 201 1.0
         190 240 1.5
         192 232 1.5
         192 243 1.0
         193 26 1.0
         194 209 1.0
         194 236 1.5
         195 212 1.0
         196 8 1.5
         196 12 1.0
         196 202 1.5
         197 208 1.0
         198 204 1.5
         198 242 1.0
         200 207 1.0
         202 11 1.5
         202 219 1.0
         203 240 1.5
         204 18 1.0
         205 4 1.0
         206 15 1.5
         206 235 1.0
         208 10 1.5
         210 229 1.0
         210 245 1.5
         211 9 1.5
         212 218 1.5
         215 4 1.5
         215 14 1.0
         216 23 1.5
         218 248 1.5
         220 240 1.0
         221 228 1.5
         223 21 1.5
         223 26 1.5
         231 20 1.5
         231 23 1.5
         232 6 1.5
         233 22 1.0
         233 239 1.5
         234 237 1.0
         242 24 1.5
         244 11 1.0
         246 248 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=Water cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    End
    NumericalQuality Good
EndEngine
