"Symmetrical" 6H+(i.e. dihedral angle of the ethano-bridge= 0); with OH pointing toward nonrearranged Ad, optimized at a BLYP/6-31G(d) level. (Adf27) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.245897 0.000000 2 6 0 -1.444628 -0.172959 0.000000 3 6 0 -2.022660 -1.556752 0.000000 4 6 0 -0.109560 -3.889309 0.000000 5 6 0 0.946833 -1.037125 0.000000 6 6 0 -0.086920 3.395686 0.000000 7 6 0 1.437542 3.698421 0.000000 8 6 0 2.220800 2.356151 0.000000 9 8 0 -2.417940 0.711663 0.000000 10 1 0 -3.112739 -1.399834 0.000000 11 1 0 -0.879124 -4.681796 0.000000 12 1 0 0.871576 -4.395294 0.000000 13 1 0 1.958553 -0.622869 0.000000 14 1 0 -0.658879 4.339111 0.000000 15 1 0 3.305672 2.555616 0.000000 16 1 0 -2.075926 1.640654 0.000000 17 6 0 -1.657477 -2.367890 1.301709 18 6 0 -1.657477 -2.367890 -1.301709 19 6 0 -0.249450 -3.000363 1.262921 20 6 0 -0.249450 -3.000363 -1.262921 21 6 0 0.875175 -1.933576 1.281378 22 6 0 0.875175 -1.933576 -1.281378 23 6 0 0.323160 1.210082 1.284702 24 6 0 0.323160 1.210082 -1.284702 25 6 0 -0.435860 2.574301 1.273676 26 6 0 -0.435860 2.574301 -1.273676 27 6 0 1.846389 1.554348 1.280395 28 6 0 1.846389 1.554348 -1.280395 29 1 0 -2.421893 -3.162055 1.371135 30 1 0 -2.421893 -3.162055 -1.371135 31 1 0 -1.791059 -1.730390 2.193324 32 1 0 -1.791059 -1.730390 -2.193324 33 1 0 -0.143961 -3.625738 2.167265 34 1 0 -0.143961 -3.625738 -2.167265 35 1 0 1.842287 -2.462570 1.353968 36 1 0 1.842287 -2.462570 -1.353968 37 1 0 0.803965 -1.320391 2.195938 38 1 0 0.803965 -1.320391 -2.195938 39 1 0 0.065813 0.660129 2.202893 40 1 0 0.065813 0.660129 -2.202893 41 1 0 -1.529271 2.469426 1.425225 42 1 0 -1.529271 2.469426 -1.425225 43 1 0 -0.114714 3.132616 2.170653 44 1 0 -0.114714 3.132616 -2.170653 45 1 0 1.703678 4.299900 0.887147 46 1 0 1.703678 4.299900 -0.887147 47 1 0 2.474706 0.659106 1.396162 48 1 0 2.474706 0.659106 -1.396162 49 1 0 2.041801 2.174070 2.173795 50 1 0 2.041801 2.174070 -2.173795 ---------------------------------------------------------------------