#!/bin/sh

"$AMSBIN/ams" << eor

Task GeometryOptimization
System
    Atoms
        Tc 1.80953705 -1.80953705 0.0 adf.R=1.967
        Tc 1.80953705 1.80953705 0.0 adf.R=1.967
        H -1.1491798 -4.44042692 -0.03246456 adf.R=1.30
        Tc -1.80953705 1.80953705 0.0 adf.R=1.967
        H -4.40662451 1.9514541 -0.77052152 adf.R=1.30
        H 1.90122248 1.13001734 2.62460547 adf.R=1.30
        H 2.68885683 4.37555535 0.03246456 adf.R=1.30
        H 2.68885683 -4.37555535 0.03246456 adf.R=1.30
        Tc -1.80953705 -1.80953705 0.0 adf.R=1.967
        H 1.90122248 -1.13001734 2.62460547 adf.R=1.30
        H -1.13001734 -1.90122248 -2.62460547 adf.R=1.30
        H -1.90027334 2.67147848 2.57051182 adf.R=1.30
        H -1.90027334 -2.67147848 2.57051182 adf.R=1.30
        H -4.40662451 -1.9514541 -0.77052152 adf.R=1.30
        H -1.1491798 4.44042692 -0.03246456 adf.R=1.30
        O 1.85270396 -0.0 0.0 adf.R=1.72
        O -0.0 1.85270396 0.0 adf.R=1.72
        H 4.40935776 -1.88658253 0.77052152 adf.R=1.30
        H 2.67147848 1.90027334 -2.57051182 adf.R=1.30
        O -1.85270396 -0.0 0.0 adf.R=1.72
        O -0.0 -1.85270396 0.0 adf.R=1.72
        H 2.67147848 -1.90027334 -2.57051182 adf.R=1.30
        H 4.40935776 1.88658253 0.77052152 adf.R=1.30
        H -1.13001734 1.90122248 -2.62460547 adf.R=1.30
        O -1.88002947 1.88002947 -2.00752625 adf.R=1.72
        H -2.67147848 1.90027334 -2.57051182 adf.R=1.30
        O 3.81775534 1.89414977 0.0 adf.R=1.72
        H 4.40662451 1.9514541 -0.77052152 adf.R=1.30
        O 1.88002947 -1.88002947 -2.00752625 adf.R=1.72
        H 1.13001734 -1.90122248 -2.62460547 adf.R=1.30
        O 1.88002947 1.88002947 -2.00752625 adf.R=1.72
        H 1.13001734 1.90122248 -2.62460547 adf.R=1.30
        O 3.81775534 -1.89414977 0.0 adf.R=1.72
        H 4.40662451 -1.9514541 -0.77052152 adf.R=1.30
        O -1.89414977 3.81775534 0.0 adf.R=1.72
        H -2.68885683 4.37555535 0.03246456 adf.R=1.30
        O -3.81775534 -1.89414977 0.0 adf.R=1.72
        H -4.40935776 -1.88658253 0.77052152 adf.R=1.30
        O -1.88002947 -1.88002947 2.00752625 adf.R=1.72
        H -1.90122248 -1.13001734 2.62460547 adf.R=1.30
        O -1.88002947 1.88002947 2.00752625 adf.R=1.72
        H -1.90122248 1.13001734 2.62460547 adf.R=1.30
        O -1.88002947 -1.88002947 -2.00752625 adf.R=1.72
        H -2.67147848 -1.90027334 -2.57051182 adf.R=1.30
        O 1.88002947 -1.88002947 2.00752625 adf.R=1.72
        H 1.90027334 -2.67147848 2.57051182 adf.R=1.30
        O 1.89414977 -3.81775534 0.0 adf.R=1.72
        H 1.1491798 -4.44042692 -0.03246456 adf.R=1.30
        O 1.89414977 3.81775534 0.0 adf.R=1.72
        H 1.1491798 4.44042692 -0.03246456 adf.R=1.30
        O 1.88002947 1.88002947 2.00752625 adf.R=1.72
        H 1.90027334 2.67147848 2.57051182 adf.R=1.30
        O -3.81775534 1.89414977 0.0 adf.R=1.72
        H -4.40935776 1.88658253 0.77052152 adf.R=1.30
        O -1.89414977 -3.81775534 0.0 adf.R=1.72
        H -2.68885683 -4.37555535 0.03246456 adf.R=1.30
    End
    Charge +12
    BondOrders
         1 16 1.0
         1 21 1.0
         2 16 1.0
         2 17 1.0
         3 55 1.0
         4 17 1.0
         4 20 1.0
         5 53 1.0
         6 51 1.0
         7 49 1.0
         8 47 1.0
         9 20 1.0
         9 21 1.0
         10 45 1.0
         11 43 1.0
         12 41 1.0
         13 39 1.0
         14 37 1.0
         15 35 1.0
         18 33 1.0
         19 31 1.0
         22 29 1.0
         23 27 1.0
         24 25 1.0
         25 4 1.0
         26 25 1.0
         27 2 1.0
         28 27 1.0
         29 1 1.0
         30 29 1.0
         31 2 1.0
         32 31 1.0
         33 1 1.0
         34 33 1.0
         35 4 1.0
         36 35 1.0
         37 9 1.0
         38 37 1.0
         39 9 1.0
         40 39 1.0
         41 4 1.0
         42 41 1.0
         43 9 1.0
         44 43 1.0
         45 1 1.0
         46 45 1.0
         47 1 1.0
         48 47 1.0
         49 2 1.0
         50 49 1.0
         51 2 1.0
         52 51 1.0
         53 4 1.0
         54 53 1.0
         55 9 1.0
         56 55 1.0
    End
End

Engine ADF
    Basis
        Type TZP
        Core Small
    End
    XC
        GGA OPBE
    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
eor

