Task GeometryOptimization
GeometryOptimization
    Method Quasi-Newton
    SCMGO
        Step
            TrustRadius 0.001
            VariableTrustRadius No
        End
    End
    CoordinateType Cartesian
End
Constraints
    Block Region_1
    FixedRegion Region_2
End
System
    Atoms
        H 0.26407588 5.19656206 -5.15557426 region=Region_1
        H 5.02669223 5.51272845 -3.95839187 region=Region_1
        H -3.5918504 -3.11961594 2.28083534 region=Region_2
        C 1.28967399 5.12068756 2.28083542 region=Region_2
        H 1.86211511 -0.53794396 -4.29880417 region=Region_1
        H 8.783111419999999 3.89759614 2.28083537 region=Region_2
        H 8.7799893 -0.9728648 2.28083537 region=Region_2
        H -4.82445694 3.9066071 2.28083537 region=Region_2
        C 3.34764265 1.03823363 -3.50933363 
        C 4.07726216 0.52250135 -2.43644304 
        C 3.56899622 0.63929033 -1.14147739 
        C -1.59393511 2.69582356 2.28083544 region=Region_2
        C -3.73687108 -0.97990335 2.28083538 region=Region_2
        H 3.83487969 3.33879907 -4.11390164 region=Region_1
        C 0.55194284 3.93317825 2.28083545 region=Region_2
        H 1.32506885 7.44493356 -5.09163653 region=Region_1
        C 5.60295512 5.11945507 2.2808354 region=Region_2
        C 5.11512823 0.61330906 -6.81863896 
        C 4.87621083 0.51968727 -5.44192505 
        C 2.69574946 2.6959923 2.28083546 region=Region_2
        H -1.13824733 6.08787073 2.2808354 region=Region_2
        Ru 1.06255534 2.33477606 -4.72127521 
        C 1.28468525 -2.1861609 2.28083542 region=Region_2
        H 8.76213635 1.46235476 2.28083537 region=Region_2
        H -1.69997811 1.34369046 -5.36006494 region=Region_1
        C -0.88266121 1.46878233 2.28083546 region=Region_2
        C 2.33655276 1.26074914 -0.92667911 
        H 5.61134039 0.0703631 -4.77666614 
        C -0.90340399 -1.00211579 2.28083543 region=Region_2
        C -2.12697729 3.69342258 -2.34863012 
        C -0.89994296 3.93969458 2.28083544 region=Region_2
        C 1.92058802 6.56473599 -4.84582931 region=Region_1
        C 7.69196843 3.91385207 2.28083538 region=Region_2
        C 3.40400303 1.46582769 2.28083546 region=Region_2
        H 5.03065132 0.0247174 -2.6090597 
        C -1.2962244 3.40484217 -3.42550441 
        C 0.5512068 1.46777436 2.28083547 region=Region_2
        C -3.04847955 -2.17328713 2.28083537 region=Region_2
        C -3.04328304 5.11391558 2.28083539 region=Region_2
        C 6.99866821 -2.18019117 2.28083539 region=Region_2
        C 4.85519356 -1.00605622 2.28083543 region=Region_2
        C -1.58132119 3.67780825 -4.89835532 
        H -0.15731405 2.37890095 0.10215308 
        O -2.63735807 4.24669187 -5.19152291 
        C 6.9871027 0.24352533 2.2808354 region=Region_2
        C 2.67048055 5.1197635 2.28083542 region=Region_2
        C 2.69409763 0.23659108 2.28083546 region=Region_2
        C 3.97112407 5.49140739 -4.22785955 region=Region_1
        H -4.82794335 -0.96335773 2.28083536 region=Region_2
        H 3.17564582 -3.14788009 2.28083541 region=Region_2
        O -0.6573748699999999 3.25852953 -5.72234056 
        H 0.77320624 -3.14620655 2.2808354 region=Region_2
        H 3.18194251 6.07980023 2.28083539 region=Region_2
        C -3.0335744 0.25040703 2.28083541 region=Region_2
        O 1.1762683 1.80078058 -8.538154759999999 
        C 3.31264485 4.27464727 -4.30618131 region=Region_1
        H 5.0995587 6.08362316 2.2808354 region=Region_2
        N -0.11865186 2.80080141 -3.21943844 
        C 3.40658718 3.93125482 2.28083544 region=Region_2
        H 4.12976405 0.23329493 -0.29991846 
        O 2.1303525 3.75694828 -7.77789602 
        N 2.00345918 4.18361842 -4.62912361 region=Region_1
        H -2.89709496 -0.8322237300000001 -5.47380817 region=Region_1
        C -3.03183662 2.69017161 2.28083542 region=Region_2
        C 7.00334955 5.10715781 2.28083539 region=Region_2
        H -2.34950729 3.52968823 -0.20874256 
        C 5.55083414 2.69096767 2.28083542 region=Region_2
        C 1.31153865 5.31558863 -4.89140736 region=Region_1
        C -1.64278304 5.12439062 2.28083541 region=Region_2
        C 4.85844808 3.93575825 2.28083542 region=Region_2
        H 3.75965162 7.63352313 -4.45866348 region=Region_1
        H -3.0789852 4.18773232 -2.54358514 
        C 1.63078833 1.76941472 -2.00652824 
        C 2.66551577 -2.18712014 2.28083543 region=Region_2
        H -1.63011007 -2.96198417 -4.99163892 region=Region_1
        C 0.54852524 -0.99764023 2.28083544 region=Region_2
        C 0.32362262 2.43160701 -1.9812305 
        C 1.26111373 2.69695972 2.28083547 region=Region_2
        C -3.73337292 3.92152107 2.28083539 region=Region_2
        C -0.48326567 2.68877878 -0.88199486 
        N 2.15429627 1.65241781 -3.27358872 
        H 7.54655084 6.05362341 2.28083537 region=Region_2
        C -1.71228498 3.32696827 -1.06711188 
        H 0.77956138 6.08139375 2.2808354 region=Region_2
        C -1.59565818 0.24271919 2.28083544 region=Region_2
        C 3.26488271 6.66227808 -4.50558672 region=Region_1
        H 4.33616048 1.32592345 -8.708469920000001 
        C 1.25942648 0.237582 2.28083547 region=Region_2
        H 6.04120991 0.21640646 -7.24085653 
        C 1.97673937 2.51653505 -7.89559328 
        C -1.13833375 -1.98984533 -4.93681363 region=Region_1
        H 1.91308194 1.32814688 0.06724222000000001 
        C 0.21193867 -1.89654801 -4.60156421 region=Region_1
        C 4.83785705 1.46487185 2.28083544 region=Region_2
        C 0.80838549 -0.6464268 -4.55140979 region=Region_1
        C 5.54922582 0.23780814 2.28083543 region=Region_2
        C 3.40330012 -0.99961121 2.28083545 region=Region_2
        C -1.64799923 -2.18574989 2.28083539 region=Region_2
        H -4.80677276 1.47160808 2.28083539 region=Region_2
        C 3.68654585 1.02753542 -4.93467085 
        C 7.68882712 -0.98777765 2.28083538 region=Region_2
        H -3.5853171 6.0609999 2.28083536 region=Region_2
        N 0.12274085 0.48809166 -4.8133107 region=Region_1
        N 2.74461601 1.61119271 -5.7564711 
        C 6.98869449 2.68342941 2.2808354 region=Region_2
        C -1.19219992 0.40698023 -5.12531759 region=Region_1
        C -1.84283391 -0.81854234 -5.19749715 region=Region_1
        H 0.8083923200000001 -2.78318819 -4.38751234 region=Region_1
        C 2.9952534 1.74460158 -7.07802119 
        C 5.59824524 -2.19071609 2.28083541 region=Region_2
        C 4.17994274 1.22769728 -7.63271579 
        C 7.67046746 1.46303541 2.28083539 region=Region_2
        H 5.09367498 -3.15428014 2.28083542 region=Region_2
        H -1.14477821 -3.14997685 2.28083538 region=Region_2
        C -3.7151725 1.47079082 2.28083541 region=Region_2
        H 7.54065657 -3.12735577 2.28083539 region=Region_2
    End
    BondOrders
         1 68 1.0
         2 48 1.0
         3 38 1.0
         4 15 1.5
         4 46 1.5
         4 84 1.0
         5 95 1.0
         6 33 1.0
         7 101 1.0
         8 79 1.0
         9 10 1.5
         9 81 1.0
         9 100 1.5
         10 11 1.5
         10 35 1.0
         11 27 1.5
         11 60 1.0
         12 26 1.5
         12 31 1.5
         12 64 1.0
         13 38 1.5
         13 49 1.0
         13 54 1.5
         14 56 1.0
         15 31 1.0
         15 78 1.5
         16 32 1.0
         17 57 1.0
         17 65 1.5
         17 70 1.5
         18 19 1.5
         18 89 1.0
         18 111 1.5
         19 28 1.0
         19 100 1.5
         20 34 1.5
         20 59 1.5
         20 78 1.0
         21 69 1.0
         22 51 1.0
         22 58 1.0
         22 62 1.0
         22 81 1.0
         22 103 1.0
         22 104 1.0
         23 52 1.0
         23 74 1.5
         23 76 1.5
         24 112 1.0
         25 106 1.0
         26 37 1.0
         26 85 1.5
         27 73 1.5
         27 92 1.0
         29 76 1.0
         29 85 1.5
         29 98 1.5
         30 36 1.5
         30 72 1.0
         30 83 1.5
         31 69 1.5
         32 68 1.5
         32 86 1.5
         33 65 1.5
         33 105 1.5
         34 47 1.5
         34 94 1.0
         36 42 1.0
         36 58 1.5
         37 78 1.5
         37 88 1.5
         38 98 1.5
         39 69 1.5
         39 79 1.5
         39 102 1.0
         40 101 1.5
         40 110 1.5
         40 116 1.0
         41 96 1.5
         41 97 1.0
         41 110 1.5
         42 44 1.5
         42 51 1.5
         43 80 1.0
         45 96 1.0
         45 101 1.5
         45 112 1.5
         46 53 1.0
         46 59 1.5
         47 88 1.0
         47 97 1.5
         48 56 1.5
         48 86 1.5
         50 74 1.0
         54 85 1.0
         54 115 1.5
         55 90 1.5
         56 62 1.5
         58 77 1.0
         59 70 1.0
         61 90 1.5
         62 68 1.5
         63 107 1.0
         64 79 1.5
         64 115 1.5
         65 82 1.0
         66 83 1.0
         67 70 1.5
         67 94 1.5
         67 105 1.0
         71 86 1.0
         73 77 1.5
         73 81 1.0
         74 97 1.5
         75 91 1.0
         76 88 1.5
         77 80 1.5
         80 83 1.5
         87 111 1.0
         90 109 1.0
         91 93 1.5
         91 107 1.5
         93 95 1.5
         93 108 1.0
         94 96 1.5
         95 103 1.5
         98 114 1.0
         99 115 1.0
         100 104 1.0
         103 106 1.5
         104 109 1.5
         105 112 1.5
         106 107 1.5
         109 111 1.5
         110 113 1.0
    End
End

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