Task GeometryOptimization
Constraints
    Dihedral 14 51 22 23 5.0 
    Dihedral 70 107 78 77 30.2 
    Dihedral 46 47 102 103 353.8 
End
System
    Atoms
        C -13.04992309 0.10085482 -3.12267078 
        O -11.42765088 -3.28647777 -1.1722537 
        O -12.49525634 -6.24810026 -3.96931119 
        C -12.37925409 -1.09398741 -2.88958523 
        O -13.60318282 -4.26763392 -3.89397203 
        N -11.12072184 -1.31085557 -3.3428376 
        H -6.20925368 -6.50337602 -2.46828072 
        H -7.10523243 -0.28547344 1.25065467 
        C -10.51048018 -0.32623684 -4.04370637 
        H -12.92565653 2.0607953 -4.03759256 
        H -9.33612705 -1.31424462 1.79451849 
        C -7.57231629 -1.73644512 -3.22124827 
        H -7.51330595 -8.202675599999999 -1.13110008 
        N -8.545247120000001 -2.44095362 -3.90006588 
        C -12.41965736 1.11539216 -3.84359023 
        H -12.76430054 -5.27605956 -6.93836011 
        H -11.17304042 -4.34915664 -8.643266179999999 
        C -12.67133603 -5.03079519 -4.27332026 
        C -7.96747072 -7.26283888 -1.44205349 
        C -9.28667832 -6.95886413 -1.10874404 
        C -9.84500718 -5.75707729 -1.52931126 
        N -9.154761329999999 -4.85585396 -2.26964208 
        C -7.86519898 -5.14779987 -2.5740775 
        C -7.24563289 -6.32856035 -2.18426972 
        H -9.8977811 -7.64706271 -0.52658506 
        H -10.87926845 -5.51180346 -1.28805071 
        H -7.3157548 -4.41066409 -3.15293802 
        C -11.12516576 0.8902844600000001 -4.31104342 
        H -14.06203063 0.22181738 -2.73887289 
        H -12.8465098 -1.91838531 -2.34686353 
        H -9.501294789999999 -0.52063757 -4.3970564 
        C -8.526631589999999 -2.57900342 -5.2514524 
        C -7.4619309 -2.05023324 -5.98034148 
        C -6.43224318 -1.3885356 -5.3124267 
        C -6.48676682 -1.21969177 -3.926019 
        H -7.43871347 -2.14850097 -7.06149784 
        C -9.61787543 -2.0306373 -0.21120575 
        N -9.097935420000001 -2.11305364 -1.45016788 
        H -5.58388703 -0.9946954099999999 -5.87002959 
        C -7.89087886 -1.55764196 -1.79574185 
        C -7.15536171 -0.8890895599999999 -0.81554207 
        C -7.6735553 -0.80317068 0.47979628 
        H -5.70551552 -0.67377893 -3.40111648 
        C -9.69587982 -3.29877348 -5.7696933 
        N -10.5968319 -3.76491105 -4.82770313 
        C -11.66582152 -4.46493101 -5.27318855 
        C -11.88794315 -4.70385628 -6.63716001 
        H -10.5837467 1.64503227 -4.8792675 
        C -11.00320641 -4.19579138 -7.57814247 
        C -9.89206332 -3.48528919 -7.13271504 
        Ru -10.0599612 -3.04987238 -2.86463465 
        H -9.180253820000001 -3.06774083 -7.83906207 
        C -8.915487479999999 -1.37266722 0.79206066 
        C -10.97087248 -2.71628212 -0.09095047000000001 
        H -6.19384237 -0.44093335 -1.05896097 
        O -11.56438139 -2.69924038 1.00756609 
        C -7.95103094 -11.71123087 -8.950152299999999 
        O -10.8439904 -9.150334340000001 -10.92186244 
        O -12.22889823 -7.78391915 -7.1869649 
        C -8.66848122 -10.5427658 -9.17759072 
        O -11.14319688 -9.769846619999999 -7.36798606 
        N -8.125747410000001 -9.48117543 -9.82167055 
        H -13.71684785 -5.04860772 -9.65678615 
        H -7.98150525 -7.81598276 -15.77835272 
        C -6.84471879 -9.574353110000001 -10.24988726 
        H -6.05024362 -12.7133709 -9.226943929999999 
        H -9.918801699999999 -9.19008309 -14.94782303 
        C -7.13834265 -6.40265941 -11.34969648 
        H -12.91146237 -3.06859862 -11.00108582 
        N -7.74087525 -6.65726201 -10.13485002 
        C -6.6316284 -11.80683195 -9.393190799999999 
        H -10.13547457 -7.85896684 -4.85363152 
        H -7.96532976 -6.68666525 -4.39087569 
        C -11.19579881 -8.5164855 -7.22314965 
        C -12.28008111 -3.94404803 -10.85549485 
        C -10.99882709 -4.00320659 -11.40202292 
        C -10.21904992 -5.13821762 -11.21071942 
        N -10.66003346 -6.21242339 -10.5119004 
        C -11.89985196 -6.14141826 -9.96537251 
        C -12.72984902 -5.03761668 -10.11615214 
        H -10.5916997 -3.17784608 -11.98426024 
        H -9.22083048 -5.204427 -11.6434278 
        H -12.236597 -7.00092773 -9.3924992 
        C -6.07367059 -10.71297426 -10.05429057 
        H -8.43416564 -12.53355734 -8.42417277 
        H -9.696277650000001 -10.42284605 -8.828648859999999 
        H -6.42945532 -8.712043570000001 -10.76474797 
        C -7.18836337 -6.26315828 -8.95796316 
        C -6.0071875 -5.52209864 -8.96886806 
        C -5.41088063 -5.19589033 -10.1863314 
        C -5.97014554 -5.64363633 -11.38647875 
        H -5.55237287 -5.20664105 -8.03467064 
        C -9.620173830000001 -8.579258640000001 -12.90987179 
        N -8.88344538 -7.83427374 -12.06465826 
        H -4.50247812 -4.59576788 -10.20625991 
        C -7.81138752 -7.07858251 -12.47025876 
        C -7.47512473 -7.06481864 -13.82505664 
        C -8.2356908 -7.82297942 -14.71978542 
        H -5.4920859 -5.42394142 -12.33889158 
        C -7.95686322 -6.70477376 -7.78827612 
        N -9.12830026 -7.39499351 -8.048422860000001 
        C -9.877507810000001 -7.78242339 -6.99021202 
        C -9.491631890000001 -7.52603123 -5.66650349 
        H -5.04896473 -10.72977944 -10.42219401 
        C -8.294110549999999 -6.8718547 -5.41286447 
        C -7.52026227 -6.45591823 -6.49268558 
        Ru -9.308147630000001 -7.78871991 -10.16166272 
        H -6.57443817 -5.94577901 -6.33419176 
        C -9.31624772 -8.59181568 -14.26644401 
        C -10.74214612 -9.332046630000001 -12.21011499 
        H -6.63206025 -6.47312034 -14.17684008 
        O -11.49082964 -10.06966755 -12.8844074 
    End
    BondOrders
         1 4 1.5
         1 15 1.5
         1 29 1.0
         2 54 1.5
         3 18 1.5
         4 6 1.5
         4 30 1.0
         5 18 1.5
         6 9 1.5
         7 24 1.0
         8 42 1.0
         9 28 1.5
         9 31 1.0
         10 15 1.0
         11 53 1.0
         12 14 1.0
         12 35 1.5
         12 40 1.5
         13 19 1.0
         14 32 1.0
         15 28 1.5
         16 47 1.0
         17 49 1.0
         18 46 1.0
         19 20 1.5
         19 24 1.5
         20 21 1.5
         20 25 1.0
         21 22 1.5
         21 26 1.0
         22 23 1.5
         23 24 1.5
         23 27 1.0
         28 48 1.0
         32 33 1.5
         32 44 1.5
         33 34 1.5
         33 36 1.0
         34 35 1.5
         34 39 1.0
         35 43 1.0
         37 38 1.5
         37 53 1.5
         37 54 1.0
         38 40 1.0
         40 41 1.5
         41 42 1.5
         41 55 1.0
         42 53 1.5
         44 45 1.0
         44 50 1.5
         45 46 1.5
         46 47 1.5
         47 49 1.5
         49 50 1.5
         50 52 1.0
         51 2 1.0
         51 6 1.0
         51 14 1.0
         51 22 1.0
         51 38 1.0
         51 45 1.0
         54 56 1.5
         57 60 1.5
         57 71 1.5
         57 85 1.0
         58 110 1.5
         59 74 1.5
         60 62 1.5
         60 86 1.0
         61 74 1.5
         62 65 1.5
         63 80 1.0
         64 98 1.0
         65 84 1.5
         65 87 1.0
         66 71 1.0
         67 109 1.0
         68 70 1.0
         68 91 1.5
         68 96 1.5
         69 75 1.0
         70 88 1.0
         71 84 1.5
         72 103 1.0
         73 105 1.0
         74 102 1.0
         75 76 1.5
         75 80 1.5
         76 77 1.5
         76 81 1.0
         77 78 1.5
         77 82 1.0
         78 79 1.5
         79 80 1.5
         79 83 1.0
         84 104 1.0
         88 89 1.5
         88 100 1.5
         89 90 1.5
         89 92 1.0
         90 91 1.5
         90 95 1.0
         91 99 1.0
         93 94 1.5
         93 109 1.5
         93 110 1.0
         94 96 1.0
         96 97 1.5
         97 98 1.5
         97 111 1.0
         98 109 1.5
         100 101 1.0
         100 106 1.5
         101 102 1.5
         102 103 1.5
         103 105 1.5
         105 106 1.5
         106 108 1.0
         107 58 1.0
         107 62 1.0
         107 70 1.0
         107 78 1.0
         107 94 1.0
         107 101 1.0
         110 112 1.5
    End
End

Engine ADF
    Basis
        Type DZP
        Core Small
    End
    XC
        GGA BP86
        DISPERSION GRIMME4
    End
    NumericalQuality Good
EndEngine
