AMS 2021.101 r94406 2021-05-14 2025-09-15T16:10:58.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 561.683434 AuxInfo=1/1/N:3;4;6;7;8;9;10;11;12;13;5;1;2/rA:13nTcTcClClOClClClClClClClCl/rB:;s2;s1;s1s2;s2;s2;s2;s1;s1;s1;s1;s2;/rC:0,0,-1.8201;0,0,1.8201;-1.7061,1.7061,1.9514;0,0,-4.3039;;1.7061,1.7061,1.9514;0,0,4.3039;-1.7061,-1.7061,1.9514;-1.7061,-1.7061,-1.9514;1.7061,1.7061,-1.9514;1.7061,-1.7061,-1.9514;-1.7061,1.7061,-1.9514;1.7061,-1.7061,1.9514;/R:/0/N:3,6,7,8,13,4,9,10,11,12,5,2,1/E:(1,2,3,4,5,6,7,8,9,10)(12,13)/CRV:12.6,13.6 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 1036.94065939 2493.90921656 Water DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc 0.0 0.0 -1.852601829999999 adf.R=1.967 Tc 0.0 0.0 1.852601830000001 adf.R=1.967 Cl -1.67776455 1.67776455 1.96033781 adf.R=2.05 Cl 0.0 0.0 -4.23984125 adf.R=2.05 O 0.0 0.0 0.0 adf.R=1.72 Cl 1.67776455 1.67776455 1.96033781 adf.R=2.05 Cl 0.0 0.0 4.239841250000001 adf.R=2.05 Cl -1.67776455 -1.67776455 1.96033781 adf.R=2.05 Cl -1.67776455 -1.67776455 -1.96033781 adf.R=2.05 Cl 1.67776455 1.67776455 -1.96033781 adf.R=2.05 Cl 1.67776455 -1.67776455 -1.96033781 adf.R=2.05 Cl -1.67776455 1.67776455 -1.96033781 adf.R=2.05 Cl 1.67776455 -1.67776455 1.96033781 adf.R=2.05 End Charge -4 BondOrders 1 4 1.0 1 5 1.0 1 9 1.0 1 10 1.0 1 11 1.0 1 12 1.0 2 3 1.0 2 5 1.0 2 6 1.0 2 7 1.0 2 8 1.0 2 13 1.0 End End Engine ADF Basis Type TZP Core Small End SpinPolarization 0 XC GGA PBE End Unrestricted Yes 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 D(4H) -4 0 SCF CONVERGED 561.683434 AuxInfo=1/1/N:3;4;6;7;8;9;10;11;12;13;5;1;2/rA:13nTcTcClClOClClClClClClClCl/rB:;s2;s1;s1s2;s2;s2;s2;s1;s1;s1;s1;s2;/rC:0,0,-1.8201;0,0,1.8201;-1.7061,1.7061,1.9514;0,0,-4.3039;;1.7061,1.7061,1.9514;0,0,4.3039;-1.7061,-1.7061,1.9514;-1.7061,-1.7061,-1.9514;1.7061,1.7061,-1.9514;1.7061,-1.7061,-1.9514;-1.7061,1.7061,-1.9514;1.7061,-1.7061,1.9514;/R:/0/N:3,6,7,8,13,4,9,10,11,12,5,2,1/E:(1,2,3,4,5,6,7,8,9,10)(12,13)/CRV:12.6,13.6 156.08975500 7.79648700 177.37655282 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl 1.614439 1.614439 -0.563314 -0.662213 -1.397940 -0.563314 -0.662213 -0.563314 -0.563314 -0.563314 -0.563314 -0.563314 -0.563314 1.376620 1.376620 -0.559678 -0.715956 -0.843906 -0.559678 -0.715956 -0.559678 -0.559678 -0.559678 -0.559678 -0.559678 -0.559678 1.427212 1.427212 -0.542655 -0.744458 -1.024270 -0.542655 -0.744458 -0.542655 -0.542655 -0.542655 -0.542655 -0.542655 -0.542655 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -46.449629 63.834344 6.444096 -73.409328 -24.144239 0.000000 -73.724761 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl 1.11808200 1.11808200 -0.54398294 -0.60147534 -0.68134977 -0.54398294 -0.60147534 -0.54398294 -0.54398294 -0.54398294 -0.54398294 -0.54398294 -0.54398294 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.000000 39.31705310 -0.00000000 0.00000000 39.31705310 -0.00000000 -78.63410620 0.00000000 -0.00000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1 2 3 4 5 6 7 1 2 3 4 5 6 7 8 9 10 11 12 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 2 3 4 5 6 7 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1 2 3 4 5 6 7 1 2 3 4 5 6 7 8 9 10 11 12 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 2 3 4 5 6 7 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -249.537084 -249.244808 -188.413267 -188.256397 -188.099760 -71.708625 -44.083147 -23.456796 -18.821897 -18.188038 -8.703161 -7.800447 -6.534727 -1.801156 0.156596 3.562722 3.884492 4.958843 6.402244 7.584183 8.707107 11.952778 12.640918 17.381696 18.503478 20.700810 22.977540 25.136527 27.618741 45.221269 49.690830 51.963498 58.248509 62.152555 70.326378 74.015892 79.730738 101.355704 137.978266 417.913241 419.003834 466.397529 477.907294 485.537464 939.099146 -188.287910 -5.811845 8.965779 13.095646 15.795088 53.086567 471.288520 -188.287903 -7.934666 -4.210171 6.020605 7.141045 12.015415 13.295476 19.878559 34.848130 38.372724 52.573811 463.769622 -249.537218 -188.413256 -188.256397 -18.462349 -8.570494 -6.403249 -1.982817 3.633040 7.828961 8.704473 12.105497 13.226869 14.742777 18.710661 21.847253 37.344859 43.926215 53.174048 66.292293 76.832149 422.466536 469.736018 483.718798 -249.537231 -188.413248 -188.287914 -188.256401 -187.989246 -43.875882 -18.397423 -7.632382 -7.046083 -6.230398 -5.668089 -4.308714 3.987438 6.476164 7.423464 8.069732 9.257923 10.468747 11.677794 12.856534 14.672695 15.895170 17.332327 22.765703 24.168132 30.201943 37.061438 47.354320 52.254752 54.056910 57.385408 58.936249 74.950079 140.740878 422.460248 465.071556 469.851657 477.539649 479.716575 -249.537231 -188.413248 -188.287914 -188.256401 -187.989246 -43.875882 -18.397423 -7.632382 -7.046083 -6.230398 -5.668089 -4.308714 3.987438 6.476164 7.423464 8.069732 9.257923 10.468747 11.677794 12.856534 14.672695 15.895170 17.332327 22.765703 24.168132 30.201943 37.061438 47.354320 52.254752 54.056910 57.385408 58.936249 74.950079 140.740878 422.460248 465.071556 469.851657 477.539649 479.716575 -188.287915 -5.752111 9.905952 13.304413 16.555317 54.956336 475.270781 -249.537377 -249.244831 -188.413274 -188.256415 -188.099766 -71.707742 -44.022675 -18.793269 -18.199911 -11.358735 -8.611492 -7.298950 -5.978730 -0.188771 0.629245 3.892856 4.416974 6.796045 8.253510 8.608983 11.867358 12.748904 13.590462 19.128487 21.225693 22.565955 24.076773 27.148402 32.588820 45.488583 54.095313 58.828314 64.148639 67.197808 71.104071 77.929538 105.627417 150.768631 180.322302 418.240558 427.833850 478.633790 485.543207 489.647955 -249.537328 -188.413259 -188.256401 -18.418233 -8.525172 -5.957352 -1.928037 4.789986 9.094568 12.138758 13.203275 14.088971 16.221342 20.679844 25.871370 48.072079 59.480031 65.491885 77.826168 426.403669 477.911183 490.829267 -188.287916 -7.836833 -4.163581 7.150096 7.847857 12.480719 13.304022 24.093105 42.749897 53.578609 467.800085 -249.536914 -188.413244 -188.287904 -188.256396 -187.989244 -43.878391 -18.447287 -9.554518 -7.622932 -6.569455 -6.303140 -5.801388 -2.958865 2.986975 6.026522 6.701064 7.066813 7.423251 8.108323 10.902039 11.880646 12.949983 15.369753 16.814347 19.122385 23.264060 27.475732 28.740086 40.517843 49.551626 52.345132 53.811680 56.740238 70.858662 135.464977 139.894006 413.531549 463.973758 466.129174 471.245098 475.295802 -249.536914 -188.413244 -188.287904 -188.256396 -187.989244 -43.878391 -18.447287 -9.554518 -7.622932 -6.569455 -6.303140 -5.801388 -2.958865 2.986975 6.026522 6.701064 7.066813 7.423251 8.108323 10.902039 11.880646 12.949983 15.369753 16.814347 19.122385 23.264060 27.475732 28.740086 40.517843 49.551626 52.345132 53.811680 56.740238 70.858662 135.464977 139.894006 413.531549 463.973758 466.129174 471.245098 475.295802 -249.681758 -249.389309 -188.516543 -188.359634 -188.202867 -71.730611 -44.094237 -23.459023 -18.823478 -18.189645 -8.703743 -7.800957 -6.535126 -1.801413 0.156599 3.562874 3.884730 4.959030 6.402486 7.584599 8.707445 11.953403 12.641770 17.382816 18.505101 20.702630 22.979299 25.138567 27.621487 45.231752 49.699287 51.971819 58.260744 62.166941 70.342583 74.032595 79.748186 101.414609 138.087624 418.625721 419.719425 467.122087 478.658413 486.305844 941.415148 -188.391156 -5.812236 8.966115 13.096351 15.796004 53.097126 472.024401 -188.391147 -7.935159 -4.210687 6.020858 7.141386 12.016038 13.296212 19.879693 34.850650 38.381547 52.584713 464.488252 -249.681899 -188.516531 -188.359634 -18.463978 -8.571177 -6.403632 -1.983078 3.633157 7.829279 8.704824 12.106132 13.227702 14.743654 18.712109 21.848763 37.347778 43.936795 53.184538 66.306778 76.850031 423.191625 470.468431 484.483491 -249.681912 -188.516523 -188.391159 -188.359638 -188.092326 -43.887123 -18.399069 -7.632875 -7.046554 -6.230798 -5.668480 -4.309240 3.987593 6.476416 7.423790 8.070062 9.258431 10.469251 11.678478 12.857227 14.673567 15.896165 17.333523 22.767489 24.169918 30.205222 37.066515 47.363358 52.265085 54.068137 57.397277 58.948208 74.967168 140.852568 423.182722 465.795020 470.585445 478.290040 480.471927 -249.681912 -188.516523 -188.391159 -188.359638 -188.092326 -43.887123 -18.399069 -7.632875 -7.046554 -6.230798 -5.668480 -4.309240 3.987593 6.476416 7.423790 8.070062 9.258431 10.469251 11.678478 12.857227 14.673567 15.896165 17.333523 22.767489 24.169918 30.205222 37.066515 47.363358 52.265085 54.068137 57.397277 58.948208 74.967168 140.852568 423.182722 465.795020 470.585445 478.290040 480.471927 -188.391160 -5.752503 9.906353 13.305135 16.556288 54.967411 476.015895 -249.682063 -249.389333 -188.516550 -188.359653 -188.202873 -71.729738 -44.033839 -18.794852 -18.201515 -11.359800 -8.612056 -7.299430 -5.979127 -0.188796 0.629257 3.893039 4.417218 6.796337 8.253950 8.609414 11.867981 12.749813 13.591201 19.130117 21.227286 22.567983 24.078610 27.150388 32.593018 45.498097 54.104949 58.840600 64.163311 67.211621 71.121050 77.948235 105.690274 150.888165 180.405078 418.954034 428.573966 479.386271 486.312364 490.425571 -249.682013 -188.516535 -188.359638 -18.419871 -8.525859 -5.957743 -1.928295 4.790147 9.094962 12.139382 13.204116 14.089769 16.222295 20.681767 25.873295 48.083675 59.493225 65.505731 77.844574 427.139916 478.662437 491.610578 -188.391161 -7.837335 -4.164096 7.150379 7.848299 12.481391 13.304751 24.094902 42.760371 53.589563 468.527766 -249.681582 -188.516519 -188.391149 -188.359633 -188.092325 -43.889632 -18.448923 -9.555156 -7.623399 -6.569860 -6.303538 -5.801766 -2.959261 2.987080 6.026742 6.701350 7.067100 7.423595 8.108642 10.902695 11.881278 12.950725 15.370686 16.815476 19.123613 23.265833 27.478609 28.742584 40.527352 49.561180 52.355642 53.822501 56.751849 70.874380 135.561831 139.953634 414.231042 464.693728 466.853097 471.980931 476.041168 -249.681582 -188.516519 -188.391149 -188.359633 -188.092325 -43.889632 -18.448923 -9.555156 -7.623399 -6.569860 -6.303538 -5.801766 -2.959261 2.987080 6.026742 6.701350 7.067100 7.423595 8.108642 10.902695 11.881278 12.950725 15.370686 16.815476 19.123613 23.265833 27.478609 28.742584 40.527352 49.561180 52.355642 53.822501 56.751849 70.874380 135.561831 139.953634 414.231042 464.693728 466.853097 471.980931 476.041168 A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 A1.u A1.u A1.u A1.u A1.u A1.u A1.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A1.g A2.g A2.g A2.g A2.g A2.g A2.g A2.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B1.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g B2.g E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:1 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 E1.g:2 A1.u A1.u A1.u A1.u A1.u A1.u A1.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u A2.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B1.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u B2.u E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B -2.70933374 -73.724761 -4 GEOMETRY CONVERGED A2.u A2.u B1.u B1.u E1.g E1.g B2.g B2.g A1.g A1.g E1.u E1.u A2.u A2.u A1.g A1.g A2.u A2.u A1.g A1.g B1.u B1.u B2.g B2.g E1.g E1.g E1.u E1.u B2.u B2.u A1.u A1.u E1.g E1.g A2.g A2.g E1.u E1.u B1.g B1.g A2.u A2.u E1.g E1.g B1.u B1.u A1.g A1.g B2.g B2.g E1.u E1.u A2.u A2.u A1.g A1.g E1.g E1.g E1.u E1.u A1.g A1.g A2.u A2.u A1.g A1.g A2.u A2.u E1.u E1.u E1.g E1.g A1.g A1.g A1.g A1.g A2.u A2.u B2.g B2.g E1.u E1.u B1.u B1.u E1.g E1.g A2.u A2.u A1.g A1.g A2.u A2.u E1.u E1.u A1.g A1.g A2.u A2.u B2.g B2.g B1.u B1.u B1.g B1.g B2.u B2.u A1.g A1.g E1.g E1.g E1.u E1.u A2.u A2.u E1.g E1.g E1.u E1.u A1.g A1.g B2.g B2.g E1.u E1.u E1.g E1.g A2.u A2.u B1.u B1.u A2.g A2.g E1.u E1.u A1.u A1.u E1.g E1.g E1.g E1.g B1.g B1.g B2.u B2.u E1.u E1.u B2.g B2.g B1.u B1.u A1.g A1.g A2.u A2.u A1.g A1.g A2.u A2.u E1.u E1.u A1.g A1.g B2.g B2.g A1.g A1.g A2.u A2.u E1.g E1.g A2.u A2.u B1.u B1.u A1.g A1.g B1.g B1.g E1.u E1.u A1.g A1.g E1.g E1.g E1.u E1.u A2.u A2.u E1.u E1.u B1.g B1.g B2.u B2.u E1.u E1.u E1.g E1.g A1.g A1.g B2.g B2.g B2.u B2.u E1.g E1.g E1.u E1.u A2.u A2.u A2.u A2.u B2.g B2.g A1.g A1.g A2.g A2.g B1.u B1.u E1.g E1.g A1.u A1.u E1.g E1.g E1.u E1.u E1.g E1.g A2.u A2.u E1.u E1.u A1.g A1.g B1.g B1.g B2.g B2.g B1.u B1.u B2.u B2.u A1.g A1.g A2.u A2.u E1.g E1.g E1.u E1.u A2.g A2.g B1.u B1.u B2.g B2.g B1.g B1.g B2.u B2.u A1.u A1.u A2.u A2.u B1.u B1.u E1.g E1.g B2.g B2.g E1.u E1.u A2.g A2.g E1.g E1.g B1.u B1.u A1.u A1.u E1.u E1.u E1.g E1.g A1.g A1.g A1.g A1.g B2.g B2.g E1.u E1.u A2.u A2.u B1.g B1.g B1.u B1.u A1.g A1.g A2.u A2.u B2.g B2.g A2.u A2.u E1.g E1.g A1.g A1.g E1.u E1.u A2.u A2.u B2.u B2.u E1.g E1.g A1.g A1.g B1.u B1.u A2.u A2.u E1.u E1.u A1.g A1.g E1.u E1.u E1.g E1.g A2.u A2.u B1.g B1.g E1.g E1.g B2.g B2.g B1.g B1.g E1.u E1.u B2.u B2.u B2.g B2.g A1.g A1.g A2.u A2.u E1.g E1.g B1.u B1.u E1.u E1.u A1.g A1.g A1.g A1.g E1.g E1.g E1.u E1.u B1.g B1.g A2.g A2.g B2.g B2.g B2.u B2.u E1.u E1.u E1.g E1.g A2.u A2.u A1.u A1.u E1.u E1.u E1.g E1.g A1.g A1.g A2.u A2.u E1.g E1.g B1.u B1.u A1.g A1.g A2.u A2.u B1.u B1.u B2.g B2.g A2.u A2.u A1.g A1.g E1.u E1.u A2.u A2.u A1.g A1.g E1.g E1.g B2.g B2.g B1.u B1.u A2.u A2.u A1.g A1.g A1.g A1.g A2.u A2.u E1.u E1.u A1.g A1.g E1.u E1.u E1.g E1.g A2.u A2.u A2.u A2.u E1.u E1.u A1.g A1.g A2.u A2.u A1.g A1.g E1.g E1.g B2.g B2.g B1.u B1.u A2.u A2.u B1.g B1.g E1.u E1.u E1.g E1.g E1.u E1.u A1.g A1.g B2.u B2.u B2.g B2.g E1.g E1.g E1.u E1.u A2.g A2.g A1.u A1.u E1.u E1.u E1.g E1.g A1.g A1.g B1.u B1.u A2.u A2.u E1.g E1.g B2.g B2.g A1.g A1.g A2.u A2.u A2.u A2.u B1.u B1.u A1.g A1.g 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 2 2 2 2 2 2 2 2 1 1 1 1 3 3 1 1 3 3 1 1 4 4 4 4 3 3 4 4 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 8 8 9 9 8 8 4 4 7 7 4 4 7 7 9 9 10 10 10 10 8 8 11 11 11 11 5 5 5 5 2 2 2 2 12 12 8 8 9 9 12 12 9 9 10 10 13 13 6 6 11 11 10 10 13 13 6 6 2 2 12 12 2 2 11 11 12 12 3 3 3 3 13 13 7 7 7 7 14 14 14 14 15 15 15 15 14 14 16 16 8 8 17 17 16 16 13 13 17 17 8 8 18 18 4 4 15 15 19 19 14 14 16 16 18 18 17 17 5 5 4 4 18 18 15 15 20 20 9 9 5 5 16 16 19 19 19 19 20 20 10 10 21 21 3 3 9 9 17 17 3 3 18 18 20 20 19 19 21 21 21 21 22 22 6 6 11 11 10 10 6 6 23 23 22 22 20 20 22 22 4 4 11 11 12 12 7 7 7 7 4 4 23 23 12 12 21 21 13 13 23 23 5 5 22 22 13 13 5 5 24 24 23 23 24 24 25 25 14 14 25 25 24 24 8 8 14 14 26 26 25 25 15 15 26 26 24 24 27 27 26 26 27 27 8 8 25 25 28 28 15 15 28 28 27 27 29 29 28 28 26 26 29 29 9 9 27 27 16 16 10 10 29 29 9 9 17 17 30 30 30 30 28 28 16 16 30 30 31 31 32 32 29 29 31 31 11 11 6 6 18 18 10 10 32 32 30 30 31 31 6 6 33 33 31 31 33 33 32 32 32 32 17 17 34 34 33 33 18 18 19 19 34 34 35 35 34 34 35 35 36 36 33 33 20 20 19 19 36 36 37 37 38 38 37 37 35 35 39 39 36 36 34 34 38 38 39 39 37 37 40 40 40 40 41 41 35 35 21 21 20 20 41 41 12 12 38 38 36 36 39 39 42 42 11 11 22 22 37 37 40 40 7 7 7 7 41 41 38 38 43 43 21 21 42 42 39 39 23 23 44 44 43 43 44 44 22 22 45 45 A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -249.5372 -249.5372 -249.5372 -249.5372 -249.5371 -249.5371 -249.5371 -249.5371 -249.5370 -249.5370 -249.5368 -249.5368 -249.2447 -249.2447 -249.2447 -249.2447 -188.4132 -188.4132 -188.4132 -188.4132 -188.4132 -188.4132 -188.4132 -188.4132 -188.4131 -188.4131 -188.4131 -188.4131 -188.2878 -188.2878 -188.2878 -188.2878 -188.2878 -188.2878 -188.2878 -188.2878 -188.2878 -188.2878 -188.2878 -188.2878 -188.2563 -188.2563 -188.2563 -188.2563 -188.2563 -188.2563 -188.2563 -188.2563 -188.2563 -188.2563 -188.2563 -188.2563 -188.0997 -188.0997 -188.0997 -188.0997 -187.9891 -187.9891 -187.9891 -187.9891 -71.7086 -71.7086 -71.7077 -71.7077 -44.0831 -44.0831 -44.0227 -44.0227 -43.8784 -43.8784 -43.8759 -43.8759 -23.4568 -23.4568 -18.8219 -18.8219 -18.7933 -18.7933 -18.4623 -18.4623 -18.4473 -18.4473 -18.4182 -18.4182 -18.3974 -18.3974 -18.1999 -18.1999 -18.1880 -18.1880 -11.3587 -11.3587 -9.5545 -9.5545 -8.7032 -8.7032 -8.6115 -8.6115 -8.5705 -8.5705 -8.5252 -8.5252 -7.9347 -7.9347 -7.8368 -7.8368 -7.8004 -7.8004 -7.6324 -7.6324 -7.6229 -7.6229 -7.2989 -7.2989 -7.0461 -7.0461 -6.5695 -6.5695 -6.5347 -6.5347 -6.4032 -6.4032 -6.3031 -6.3031 -6.2304 -6.2304 -5.9787 -5.9787 -5.9573 -5.9573 -5.8118 -5.8118 -5.8014 -5.8014 -5.7521 -5.7521 -5.6681 -5.6681 -4.3087 -4.3087 -4.2102 -4.2102 -4.1636 -4.1636 -2.9589 -2.9589 -1.9828 -1.9828 -1.9280 -1.9280 -1.8012 -1.8012 -0.1888 -0.1888 0.1566 0.1566 0.6292 0.6292 2.9870 2.9870 3.5627 3.5627 3.6330 3.6330 3.8845 3.8845 3.8929 3.8929 3.9874 3.9874 4.4170 4.4170 4.7900 4.7900 4.9588 4.9588 6.0206 6.0206 6.0265 6.0265 6.4022 6.4022 6.4762 6.4762 6.7011 6.7011 6.7960 6.7960 7.0668 7.0668 7.1410 7.1410 7.1501 7.1501 7.4232 7.4232 7.4235 7.4235 7.5842 7.5842 7.8290 7.8290 7.8479 7.8479 8.0697 8.0697 8.1083 8.1083 8.2535 8.2535 8.6090 8.6090 8.7045 8.7045 8.7071 8.7071 8.9658 8.9658 9.0946 9.0946 9.2579 9.2579 9.9059 9.9059 10.4687 10.4687 10.9020 10.9020 11.6778 11.6778 11.8674 11.8674 11.8806 11.8806 11.9528 11.9528 12.0154 12.0154 12.1055 12.1055 12.1388 12.1388 12.4807 12.4807 12.6409 12.6409 12.7489 12.7489 12.8565 12.8565 12.9500 12.9500 13.0956 13.0956 13.2033 13.2033 13.2269 13.2269 13.2955 13.2955 13.3040 13.3040 13.3044 13.3044 13.5905 13.5905 14.0890 14.0890 14.6727 14.6727 14.7428 14.7428 15.3697 15.3697 15.7951 15.7951 15.8952 15.8952 16.2213 16.2213 16.5553 16.5553 16.8143 16.8143 17.3323 17.3323 17.3817 17.3817 18.5035 18.5035 18.7107 18.7107 19.1224 19.1224 19.1285 19.1285 19.8785 19.8785 20.6798 20.6798 20.7008 20.7008 21.2257 21.2257 21.8472 21.8472 22.5659 22.5659 22.7657 22.7657 22.9775 22.9775 23.2640 23.2640 24.0768 24.0768 24.0931 24.0931 24.1681 24.1681 25.1365 25.1365 25.8714 25.8714 27.1484 27.1484 27.4757 27.4757 27.6187 27.6187 28.7401 28.7401 30.2019 30.2019 32.5888 32.5888 34.8481 34.8481 37.0614 37.0614 37.3448 37.3448 38.3727 38.3727 40.5178 40.5178 42.7499 42.7499 43.9262 43.9262 45.2212 45.2212 45.4886 45.4886 47.3543 47.3543 48.0721 48.0721 49.5516 49.5516 49.6908 49.6908 51.9635 51.9635 52.2547 52.2547 52.3451 52.3451 52.5738 52.5738 53.0865 53.0865 53.1740 53.1740 53.5786 53.5786 53.8117 53.8117 54.0569 54.0569 54.0953 54.0953 54.9563 54.9563 56.7402 56.7402 57.3854 57.3854 58.2485 58.2485 58.8283 58.8283 58.9362 58.9362 59.4800 59.4800 62.1525 62.1525 64.1486 64.1486 65.4919 65.4919 66.2923 66.2923 67.1978 67.1978 70.3263 70.3263 70.8586 70.8586 71.1040 71.1040 74.0159 74.0159 74.9500 74.9500 76.8321 76.8321 77.8261 77.8261 77.9295 77.9295 79.7307 79.7307 101.3556 101.3556 105.6274 105.6274 135.4649 135.4649 137.9782 137.9782 139.8939 139.8939 140.7408 140.7408 150.7686 150.7686 180.3222 180.3222 413.5313 413.5313 417.9130 417.9130 418.2403 418.2403 419.0036 419.0036 422.4600 422.4600 422.4663 422.4663 426.4034 426.4034 427.8336 427.8336 463.7694 463.7694 463.9735 463.9735 465.0713 465.0713 466.1289 466.1289 466.3973 466.3973 467.7998 467.7998 469.7358 469.7358 469.8514 469.8514 471.2448 471.2448 471.2883 471.2883 475.2705 475.2705 475.2955 475.2955 477.5394 477.5394 477.9070 477.9070 477.9109 477.9109 478.6335 478.6335 479.7163 479.7163 483.7185 483.7185 485.5372 485.5372 485.5429 485.5429 489.6477 489.6477 490.8290 490.8290 939.0986 939.0986 0.00000000214521 0.00004518905757 0.00001545156918 1 2 3 4 5 6 7 8 9 10 11 12 13 Tc Tc Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl 1.1181 1.1181 -0.5440 -0.6015 -0.6813 -0.5440 -0.6015 -0.5440 -0.5440 -0.5440 -0.5440 -0.5440 -0.5440 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 A B A B A B A B A B A B A B A B A B A B A B A B A B 1.0898 1.0898 1.0898 1.0898 1.9932 1.9932 1.9878 1.9878 0.9760 0.9760 1.9932 1.9932 1.9878 1.9878 1.9932 1.9932 1.9932 1.9932 1.9932 1.9932 1.9932 1.9932 1.9932 1.9932 1.9932 1.9932 3.1684 3.1684 3.1684 3.1684 5.7652 5.7652 5.8025 5.8025 2.3319 2.3319 5.7652 5.7652 5.8025 5.8025 5.7652 5.7652 5.7652 5.7652 5.7652 5.7652 5.7652 5.7652 5.7652 5.7652 5.7652 5.7652 2.6828 2.6828 2.6828 2.6828 0.0136 0.0136 0.0104 0.0104 0.0328 0.0328 0.0136 0.0136 0.0104 0.0104 0.0136 0.0136 0.0136 0.0136 0.0136 0.0136 0.0136 0.0136 0.0136 0.0136 0.0136 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -18.822 1.00 9 A1.g 89.39 7.25 2.09 2 2 2 S S S -20.730 -20.730 -5.052 2.00 2.00 2.00 3 4 1 Cl Cl Tc -18.793 1.00 8 A2.u 86.76 10.11 1.37 2 2 2 S S S -20.730 -20.730 -5.052 2.00 2.00 2.00 3 4 1 Cl Cl Tc -18.462 1.00 4 B2.g 96.87 3.63 2 1 S D:xy -20.730 -6.613 2.00 1.00 3 1 Cl Tc -18.447 1.00 7 E1.u:1 99.14 0.76 2 2 S P:x -20.730 -1.119 2.00 0.00 3 1 Cl Tc -18.447 1.00 7 E1.u:2 99.14 0.76 2 2 S P:y -20.730 -1.119 2.00 0.00 3 1 Cl Tc -18.418 1.00 4 B1.u 97.27 3.49 2 1 S D:xy -20.730 -6.613 2.00 1.00 3 1 Cl Tc -18.397 1.00 7 E1.g:1 99.39 0.52 2 2 S P:y -20.730 -1.119 2.00 0.00 3 1 Cl Tc -18.397 1.00 7 E1.g:2 99.39 0.52 2 2 S P:x -20.730 -1.119 2.00 0.00 3 1 Cl Tc -18.200 1.00 9 A2.u 87.26 9.92 2.31 2 2 1 S S D:z2 -20.730 -20.730 -6.613 2.00 2.00 1.00 4 3 1 Cl Cl Tc -18.188 1.00 10 A1.g 90.74 7.20 1.33 2 2 1 S S D:z2 -20.730 -20.730 -6.613 2.00 2.00 1.00 4 3 1 Cl Cl Tc -11.359 1.00 10 A2.u 64.76 26.15 4.31 3.47 -2.47 1.25 1 1 2 2 2 4 P:z D:z2 D:z2 P:z S S -9.089 -6.613 3.846 -8.622 -5.052 11.077 1.33 1.00 0.00 1.67 2.00 0.00 13 1 1 4 1 1 O Tc Tc Cl Tc Tc -9.555 1.00 8 E1.u:1 61.70 27.56 8.96 -1.67 1.19 1 1 2 2 2 P:x D:xz P:z D:xz P:x -9.089 -6.613 -8.622 3.846 -8.622 1.33 1.00 1.67 0.00 1.67 13 1 3 1 4 O Tc Cl Tc Cl -9.555 1.00 8 E1.u:2 61.70 27.56 8.96 -1.67 1.19 1 1 2 2 2 P:y D:yz P:z D:yz P:y -9.089 -6.613 -8.622 3.846 -8.622 1.33 1.00 1.67 0.00 1.67 13 1 3 1 4 O Tc Cl Tc Cl -8.703 1.00 11 A1.g 76.77 10.11 6.54 2.28 1.95 1.05 2 1 2 2 3 2 P:x D:z2 S S S P:z -8.622 -6.613 -5.052 -20.730 0.762 -8.622 1.67 1.00 2.00 2.00 0.00 1.67 3 1 1 3 1 4 Cl Tc Tc Cl Tc Cl -8.611 1.00 11 A2.u 77.05 6.26 4.81 3.91 3.05 2.22 2 1 2 2 3 2 P:x D:z2 S P:z S S -8.622 -6.613 -5.052 -8.622 0.762 -20.730 1.67 1.00 2.00 1.67 0.00 2.00 3 1 1 4 1 3 Cl Tc Tc Cl Tc Cl -8.570 1.00 5 B2.g 60.59 35.77 1.65 2 1 2 P:x D:xy S -8.622 -6.613 -20.730 1.67 1.00 2.00 3 1 3 Cl Tc Cl -8.525 1.00 5 B1.u 60.50 35.71 1.58 2 1 2 P:x D:xy S -8.622 -6.613 -20.730 1.67 1.00 2.00 3 1 3 Cl Tc Cl -7.935 1.00 2 B1.g 70.55 27.71 2 1 P:x D:x2-y2 -8.622 -6.613 1.67 1.00 3 1 Cl Tc -7.837 1.00 2 B2.u 69.97 28.15 2 1 P:x D:x2-y2 -8.622 -6.613 1.67 1.00 3 1 Cl Tc -7.800 1.00 12 A1.g 61.61 19.85 10.80 4.49 1.02 2 2 1 2 2 P:z P:z D:z2 P:z S -8.622 -8.622 -6.613 -1.119 -20.730 1.67 1.67 1.00 0.00 2.00 4 3 1 1 4 Cl Cl Tc Tc Cl -7.632 1.00 8 E1.g:1 41.27 20.77 15.20 12.33 5.50 3.15 2 2 1 2 2 2 P:x P:y D:yz P:z P:y P:y -8.622 -8.622 -6.613 -8.622 -8.622 -1.119 1.67 1.67 1.00 1.67 1.67 0.00 3 4 1 3 3 1 Cl Cl Tc Cl Cl Tc -7.632 1.00 8 E1.g:2 41.27 20.77 15.20 12.33 5.50 3.15 2 2 1 2 2 2 P:y P:x D:xz P:z P:x P:x -8.622 -8.622 -6.613 -8.622 -8.622 -1.119 1.67 1.67 1.00 1.67 1.67 0.00 3 4 1 3 3 1 Cl Cl Tc Cl Cl Tc -7.623 1.00 9 E1.u:1 62.83 13.05 8.14 4.73 4.01 3.40 1.67 2 2 2 2 2 1 1 P:y P:x P:x P:z P:x D:xz P:x -8.622 -8.622 -8.622 -8.622 -1.119 -6.613 -9.089 1.67 1.67 1.67 1.67 0.00 1.00 1.33 3 4 3 3 1 1 13 Cl Cl Cl Cl Tc Tc O -7.623 1.00 9 E1.u:2 62.83 13.05 8.14 4.73 4.01 3.40 1.67 2 2 2 2 2 1 1 P:x P:y P:y P:z P:y D:yz P:y -8.622 -8.622 -8.622 -8.622 -1.119 -6.613 -9.089 1.67 1.67 1.67 1.67 0.00 1.00 1.33 3 4 3 3 1 1 13 Cl Cl Cl Cl Tc Tc O -7.299 1.00 12 A2.u 59.16 24.05 8.23 2.95 1.06 1.02 2 2 1 1 2 2 P:z P:z P:z D:z2 P:z P:x -8.622 -8.622 -9.089 -6.613 -1.119 -8.622 1.67 1.67 1.33 1.00 0.00 1.67 4 3 13 1 1 3 Cl Cl O Tc Tc Cl -7.046 1.00 9 E1.g:1 40.29 31.48 12.01 9.56 4.25 2 2 1 2 2 P:x P:z D:yz P:y P:y -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 3 3 1 4 3 Cl Cl Tc Cl Cl -7.046 1.00 9 E1.g:2 40.29 31.48 12.01 9.56 4.25 2 2 1 2 2 P:y P:z D:xz P:x P:x -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 3 3 1 4 3 Cl Cl Tc Cl Cl -6.569 1.00 10 E1.u:1 41.25 22.93 21.36 13.69 1.34 2 2 2 1 2 P:z P:x P:y P:x D:xz -8.622 -8.622 -8.622 -9.089 3.846 1.67 1.67 1.67 1.33 0.00 3 4 3 13 1 Cl Cl Cl O Tc -6.569 1.00 10 E1.u:2 41.25 22.93 21.36 13.69 1.34 2 2 2 1 2 P:z P:y P:x P:y D:yz -8.622 -8.622 -8.622 -9.089 3.846 1.67 1.67 1.67 1.33 0.00 3 4 3 13 1 Cl Cl Cl O Tc -6.535 1.00 13 A1.g 76.18 19.49 2.52 1.12 2 2 1 2 P:z P:z D:z2 P:z -8.622 -8.622 -6.613 -1.119 1.67 1.67 1.00 0.00 3 4 1 1 Cl Cl Tc Tc -6.403 1.00 6 B2.g 99.06 0.66 2 2 P:z P:x -8.622 -8.622 1.67 1.67 3 3 Cl Cl -6.303 1.00 11 E1.u:1 90.78 6.81 1.65 2 2 2 P:x P:y P:z -8.622 -8.622 -8.622 1.67 1.67 1.67 3 3 3 Cl Cl Cl -6.303 1.00 11 E1.u:2 90.78 6.81 1.65 2 2 2 P:y P:x P:z -8.622 -8.622 -8.622 1.67 1.67 1.67 3 3 3 Cl Cl Cl -6.230 1.00 10 E1.g:1 88.99 10.83 2 2 P:y P:x -8.622 -8.622 1.67 1.67 3 3 Cl Cl -6.230 1.00 10 E1.g:2 88.99 10.83 2 2 P:x P:y -8.622 -8.622 1.67 1.67 3 3 Cl Cl -5.979 1.00 13 A2.u 72.39 22.72 3.16 2.16 1.53 -1.21 2 2 1 2 2 2 P:z P:z P:z P:z P:x P:z -8.622 -8.622 -9.089 -1.119 -8.622 9.585 1.67 1.67 1.33 0.00 1.67 0.00 3 4 13 1 3 13 Cl Cl O Tc Cl O -5.957 1.00 6 B1.u 100.43 -1.39 2 3 P:z P:z -8.622 5.919 1.67 0.00 3 3 Cl Cl -5.812 1.00 2 A2.g 101.57 -1.68 2 3 P:x P:x -8.622 5.919 1.67 0.00 3 3 Cl Cl -5.801 1.00 12 E1.u:1 58.09 39.17 2.23 2 2 2 P:x P:z P:y -8.622 -8.622 -8.622 1.67 1.67 1.67 4 3 3 Cl Cl Cl -5.801 1.00 12 E1.u:2 58.09 39.17 2.23 2 2 2 P:y P:z P:x -8.622 -8.622 -8.622 1.67 1.67 1.67 4 3 3 Cl Cl Cl -5.752 1.00 2 A1.u 101.82 -1.93 2 3 P:x P:x -8.622 5.919 1.67 0.00 3 3 Cl Cl -5.668 1.00 11 E1.g:1 65.90 29.12 3.06 2.10 1.21 2 2 1 2 2 P:y P:z D:yz P:x P:y -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 4 3 1 3 3 Cl Cl Tc Cl Cl -5.668 1.00 11 E1.g:2 65.90 29.12 3.06 2.10 1.21 2 2 1 2 2 P:x P:z D:xz P:y P:x -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 4 3 1 3 3 Cl Cl Tc Cl Cl -4.309 1.00 12 E1.g:1 68.06 27.40 3.09 1 2 2 D:yz P:z P:y -6.613 -8.622 -8.622 1.00 1.67 1.67 1 3 4 Tc Cl Cl -4.309 1.00 12 E1.g:2 68.06 27.40 3.09 1 2 2 D:xz P:z P:x -6.613 -8.622 -8.622 1.00 1.67 1.67 1 3 4 Tc Cl Cl -4.210 1.00 3 B1.g 71.64 28.84 -2.25 1.51 1 2 2 1 D:x2-y2 P:x D:x2-y2 D:x2-y2 -6.613 -8.622 3.846 10.369 1.00 1.67 0.00 0.00 1 3 1 3 Tc Cl Tc Cl -4.164 0.00 3 B2.u 71.50 29.37 -2.16 1.47 1 2 2 1 D:x2-y2 P:x D:x2-y2 D:x2-y2 -6.613 -8.622 3.846 10.369 1.00 1.67 0.00 0.00 1 3 1 3 Tc Cl Tc Cl -2.959 0.00 13 E1.u:1 69.59 23.17 4.05 3.72 -2.92 1.67 -1.63 1 1 2 2 2 2 2 D:xz P:x P:z P:x D:xz P:y P:x -6.613 -9.089 -8.622 -8.622 3.846 -8.622 9.585 1.00 1.33 1.67 1.67 0.00 1.67 0.00 1 13 3 4 1 3 13 Tc O Cl Cl Tc Cl O -2.959 0.00 13 E1.u:2 69.59 23.17 4.05 3.72 -2.92 1.67 -1.63 1 1 2 2 2 2 2 D:yz P:y P:z P:y D:yz P:x P:y -6.613 -9.089 -8.622 -8.622 3.846 -8.622 9.585 1.00 1.33 1.67 1.67 0.00 1.67 0.00 1 13 3 4 1 3 13 Tc O Cl Cl Tc Cl O -1.983 0.00 7 B2.g 59.54 41.82 -3.81 2.84 -2.43 2.20 1 2 3 2 2 1 D:xy P:x S S D:xy D:xy -6.613 -8.622 5.298 -20.730 3.846 10.369 1.00 1.67 0.00 2.00 0.00 0.00 1 3 3 3 1 3 Tc Cl Cl Cl Tc Cl -1.928 0.00 7 B1.u 59.49 42.54 -3.24 2.70 -2.62 2.19 -1.68 1 2 3 2 2 1 3 D:xy P:x S S D:xy D:xy P:x -6.613 -8.622 5.298 -20.730 3.846 10.369 5.919 1.00 1.67 0.00 2.00 0.00 0.00 0.00 1 3 3 3 1 3 3 Tc Cl Cl Cl Tc Cl Cl -1.801 0.00 14 A1.g 64.01 16.17 14.60 3.01 -1.73 1.19 1.16 -1.10 1.02 1 2 2 1 3 2 2 3 1 D:z2 P:x P:z S S S P:z S D:z2 -6.613 -8.622 -8.622 -24.020 5.298 -20.730 -1.119 5.298 10.369 1.00 1.67 1.67 2.00 0.00 2.00 0.00 0.00 0.00 1 3 4 13 3 3 1 4 4 Tc Cl Cl O Cl Cl Tc Cl Cl -0.189 0.00 14 A2.u 54.53 17.19 16.66 10.07 -6.97 6.55 -2.89 2.65 -2.50 1.67 1.48 1 2 1 2 3 2 2 2 3 1 2 D:z2 P:x P:z S S P:z D:z2 S P:x D:xy P:z -6.613 -8.622 -9.089 -5.052 5.298 -8.622 3.846 -20.730 5.919 10.369 -1.119 1.00 1.67 1.33 2.00 0.00 1.67 0.00 2.00 0.00 0.00 0.00 1 3 13 1 3 4 1 3 3 3 1 Tc Cl O Tc Cl Cl Tc Cl Cl Cl Tc 0.157 0.00 15 A1.g 88.88 37.26 -24.43 -5.04 1.54 -1.45 1.04 3 2 3 3 2 4 4 S S S S S S S 0.762 -5.052 5.298 5.298 -20.730 11.077 53.552 0.00 2.00 0.00 0.00 2.00 0.00 0.00 1 1 3 4 3 1 3 Tc Tc Cl Cl Cl Tc Cl 0.629 0.00 15 A2.u 83.05 47.27 -14.10 -11.69 -7.16 -3.24 -3.17 2.95 2.01 -1.52 1.50 1.37 1.22 -1.11 3 2 3 3 2 2 3 1 3 2 2 1 2 4 S S S S P:z D:z2 P:z D:z2 P:z P:z P:z P:z S S 0.762 -5.052 5.298 5.298 -1.119 3.846 5.919 -6.613 5.919 9.585 -8.622 -9.089 -20.730 11.077 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.67 1.33 2.00 0.00 1 1 4 3 1 1 3 1 4 13 3 13 4 1 Tc Tc Cl Cl Tc Tc Cl Tc Cl O Cl O Cl Tc -18.822 1.00 9 A1.g 89.39 7.25 2.09 2 2 2 S S S -20.730 -20.730 -5.052 2.00 2.00 2.00 3 4 1 Cl Cl Tc -18.793 1.00 8 A2.u 86.76 10.11 1.37 2 2 2 S S S -20.730 -20.730 -5.052 2.00 2.00 2.00 3 4 1 Cl Cl Tc -18.462 1.00 4 B2.g 96.87 3.63 2 1 S D:xy -20.730 -6.613 2.00 1.00 3 1 Cl Tc -18.447 1.00 7 E1.u:1 99.14 0.76 2 2 S P:x -20.730 -1.119 2.00 0.00 3 1 Cl Tc -18.447 1.00 7 E1.u:2 99.14 0.76 2 2 S P:y -20.730 -1.119 2.00 0.00 3 1 Cl Tc -18.418 1.00 4 B1.u 97.27 3.49 2 1 S D:xy -20.730 -6.613 2.00 1.00 3 1 Cl Tc -18.397 1.00 7 E1.g:1 99.39 0.52 2 2 S P:y -20.730 -1.119 2.00 0.00 3 1 Cl Tc -18.397 1.00 7 E1.g:2 99.39 0.52 2 2 S P:x -20.730 -1.119 2.00 0.00 3 1 Cl Tc -18.200 1.00 9 A2.u 87.26 9.92 2.31 2 2 1 S S D:z2 -20.730 -20.730 -6.613 2.00 2.00 1.00 4 3 1 Cl Cl Tc -18.188 1.00 10 A1.g 90.74 7.20 1.33 2 2 1 S S D:z2 -20.730 -20.730 -6.613 2.00 2.00 1.00 4 3 1 Cl Cl Tc -11.359 1.00 10 A2.u 64.76 26.15 4.31 3.47 -2.47 1.25 1 1 2 2 2 4 P:z D:z2 D:z2 P:z S S -9.089 -6.613 3.846 -8.622 -5.052 11.077 1.33 1.00 0.00 1.67 2.00 0.00 13 1 1 4 1 1 O Tc Tc Cl Tc Tc -9.555 1.00 8 E1.u:1 61.70 27.56 8.96 -1.67 1.19 1 1 2 2 2 P:x D:xz P:z D:xz P:x -9.089 -6.613 -8.622 3.846 -8.622 1.33 1.00 1.67 0.00 1.67 13 1 3 1 4 O Tc Cl Tc Cl -9.555 1.00 8 E1.u:2 61.70 27.56 8.96 -1.67 1.19 1 1 2 2 2 P:y D:yz P:z D:yz P:y -9.089 -6.613 -8.622 3.846 -8.622 1.33 1.00 1.67 0.00 1.67 13 1 3 1 4 O Tc Cl Tc Cl -8.703 1.00 11 A1.g 76.77 10.11 6.54 2.28 1.95 1.05 2 1 2 2 3 2 P:x D:z2 S S S P:z -8.622 -6.613 -5.052 -20.730 0.762 -8.622 1.67 1.00 2.00 2.00 0.00 1.67 3 1 1 3 1 4 Cl Tc Tc Cl Tc Cl -8.611 1.00 11 A2.u 77.05 6.26 4.81 3.91 3.05 2.22 2 1 2 2 3 2 P:x D:z2 S P:z S S -8.622 -6.613 -5.052 -8.622 0.762 -20.730 1.67 1.00 2.00 1.67 0.00 2.00 3 1 1 4 1 3 Cl Tc Tc Cl Tc Cl -8.570 1.00 5 B2.g 60.59 35.77 1.65 2 1 2 P:x D:xy S -8.622 -6.613 -20.730 1.67 1.00 2.00 3 1 3 Cl Tc Cl -8.525 1.00 5 B1.u 60.50 35.71 1.58 2 1 2 P:x D:xy S -8.622 -6.613 -20.730 1.67 1.00 2.00 3 1 3 Cl Tc Cl -7.935 1.00 2 B1.g 70.55 27.71 2 1 P:x D:x2-y2 -8.622 -6.613 1.67 1.00 3 1 Cl Tc -7.837 1.00 2 B2.u 69.97 28.15 2 1 P:x D:x2-y2 -8.622 -6.613 1.67 1.00 3 1 Cl Tc -7.800 1.00 12 A1.g 61.61 19.85 10.80 4.49 1.02 2 2 1 2 2 P:z P:z D:z2 P:z S -8.622 -8.622 -6.613 -1.119 -20.730 1.67 1.67 1.00 0.00 2.00 4 3 1 1 4 Cl Cl Tc Tc Cl -7.632 1.00 8 E1.g:1 41.27 20.77 15.20 12.33 5.50 3.15 2 2 1 2 2 2 P:x P:y D:yz P:z P:y P:y -8.622 -8.622 -6.613 -8.622 -8.622 -1.119 1.67 1.67 1.00 1.67 1.67 0.00 3 4 1 3 3 1 Cl Cl Tc Cl Cl Tc -7.632 1.00 8 E1.g:2 41.27 20.77 15.20 12.33 5.50 3.15 2 2 1 2 2 2 P:y P:x D:xz P:z P:x P:x -8.622 -8.622 -6.613 -8.622 -8.622 -1.119 1.67 1.67 1.00 1.67 1.67 0.00 3 4 1 3 3 1 Cl Cl Tc Cl Cl Tc -7.623 1.00 9 E1.u:1 62.83 13.05 8.14 4.73 4.01 3.40 1.67 2 2 2 2 2 1 1 P:y P:x P:x P:z P:x D:xz P:x -8.622 -8.622 -8.622 -8.622 -1.119 -6.613 -9.089 1.67 1.67 1.67 1.67 0.00 1.00 1.33 3 4 3 3 1 1 13 Cl Cl Cl Cl Tc Tc O -7.623 1.00 9 E1.u:2 62.83 13.05 8.14 4.73 4.01 3.40 1.67 2 2 2 2 2 1 1 P:x P:y P:y P:z P:y D:yz P:y -8.622 -8.622 -8.622 -8.622 -1.119 -6.613 -9.089 1.67 1.67 1.67 1.67 0.00 1.00 1.33 3 4 3 3 1 1 13 Cl Cl Cl Cl Tc Tc O -7.299 1.00 12 A2.u 59.16 24.05 8.23 2.95 1.06 1.02 2 2 1 1 2 2 P:z P:z P:z D:z2 P:z P:x -8.622 -8.622 -9.089 -6.613 -1.119 -8.622 1.67 1.67 1.33 1.00 0.00 1.67 4 3 13 1 1 3 Cl Cl O Tc Tc Cl -7.046 1.00 9 E1.g:1 40.29 31.48 12.01 9.56 4.25 2 2 1 2 2 P:x P:z D:yz P:y P:y -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 3 3 1 4 3 Cl Cl Tc Cl Cl -7.046 1.00 9 E1.g:2 40.29 31.48 12.01 9.56 4.25 2 2 1 2 2 P:y P:z D:xz P:x P:x -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 3 3 1 4 3 Cl Cl Tc Cl Cl -6.569 1.00 10 E1.u:1 41.25 22.93 21.36 13.69 1.34 2 2 2 1 2 P:z P:x P:y P:x D:xz -8.622 -8.622 -8.622 -9.089 3.846 1.67 1.67 1.67 1.33 0.00 3 4 3 13 1 Cl Cl Cl O Tc -6.569 1.00 10 E1.u:2 41.25 22.93 21.36 13.69 1.34 2 2 2 1 2 P:z P:y P:x P:y D:yz -8.622 -8.622 -8.622 -9.089 3.846 1.67 1.67 1.67 1.33 0.00 3 4 3 13 1 Cl Cl Cl O Tc -6.535 1.00 13 A1.g 76.18 19.49 2.52 1.12 2 2 1 2 P:z P:z D:z2 P:z -8.622 -8.622 -6.613 -1.119 1.67 1.67 1.00 0.00 3 4 1 1 Cl Cl Tc Tc -6.403 1.00 6 B2.g 99.06 0.66 2 2 P:z P:x -8.622 -8.622 1.67 1.67 3 3 Cl Cl -6.303 1.00 11 E1.u:1 90.78 6.81 1.65 2 2 2 P:x P:y P:z -8.622 -8.622 -8.622 1.67 1.67 1.67 3 3 3 Cl Cl Cl -6.303 1.00 11 E1.u:2 90.78 6.81 1.65 2 2 2 P:y P:x P:z -8.622 -8.622 -8.622 1.67 1.67 1.67 3 3 3 Cl Cl Cl -6.230 1.00 10 E1.g:1 88.99 10.83 2 2 P:y P:x -8.622 -8.622 1.67 1.67 3 3 Cl Cl -6.230 1.00 10 E1.g:2 88.99 10.83 2 2 P:x P:y -8.622 -8.622 1.67 1.67 3 3 Cl Cl -5.979 1.00 13 A2.u 72.39 22.72 3.16 2.16 1.53 -1.21 2 2 1 2 2 2 P:z P:z P:z P:z P:x P:z -8.622 -8.622 -9.089 -1.119 -8.622 9.585 1.67 1.67 1.33 0.00 1.67 0.00 3 4 13 1 3 13 Cl Cl O Tc Cl O -5.957 1.00 6 B1.u 100.43 -1.39 2 3 P:z P:z -8.622 5.919 1.67 0.00 3 3 Cl Cl -5.812 1.00 2 A2.g 101.57 -1.68 2 3 P:x P:x -8.622 5.919 1.67 0.00 3 3 Cl Cl -5.801 1.00 12 E1.u:1 58.09 39.17 2.23 2 2 2 P:x P:z P:y -8.622 -8.622 -8.622 1.67 1.67 1.67 4 3 3 Cl Cl Cl -5.801 1.00 12 E1.u:2 58.09 39.17 2.23 2 2 2 P:y P:z P:x -8.622 -8.622 -8.622 1.67 1.67 1.67 4 3 3 Cl Cl Cl -5.752 1.00 2 A1.u 101.82 -1.93 2 3 P:x P:x -8.622 5.919 1.67 0.00 3 3 Cl Cl -5.668 1.00 11 E1.g:1 65.90 29.12 3.06 2.10 1.21 2 2 1 2 2 P:y P:z D:yz P:x P:y -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 4 3 1 3 3 Cl Cl Tc Cl Cl -5.668 1.00 11 E1.g:2 65.90 29.12 3.06 2.10 1.21 2 2 1 2 2 P:x P:z D:xz P:y P:x -8.622 -8.622 -6.613 -8.622 -8.622 1.67 1.67 1.00 1.67 1.67 4 3 1 3 3 Cl Cl Tc Cl Cl -4.309 1.00 12 E1.g:1 68.06 27.40 3.09 1 2 2 D:yz P:z P:y -6.613 -8.622 -8.622 1.00 1.67 1.67 1 3 4 Tc Cl Cl -4.309 1.00 12 E1.g:2 68.06 27.40 3.09 1 2 2 D:xz P:z P:x -6.613 -8.622 -8.622 1.00 1.67 1.67 1 3 4 Tc Cl Cl -4.210 1.00 3 B1.g 71.64 28.84 -2.25 1.51 1 2 2 1 D:x2-y2 P:x D:x2-y2 D:x2-y2 -6.613 -8.622 3.846 10.369 1.00 1.67 0.00 0.00 1 3 1 3 Tc Cl Tc Cl -4.164 0.00 3 B2.u 71.50 29.37 -2.16 1.47 1 2 2 1 D:x2-y2 P:x D:x2-y2 D:x2-y2 -6.613 -8.622 3.846 10.369 1.00 1.67 0.00 0.00 1 3 1 3 Tc Cl Tc Cl -2.959 0.00 13 E1.u:1 69.59 23.17 4.05 3.72 -2.92 1.67 -1.63 1 1 2 2 2 2 2 D:xz P:x P:z P:x D:xz P:y P:x -6.613 -9.089 -8.622 -8.622 3.846 -8.622 9.585 1.00 1.33 1.67 1.67 0.00 1.67 0.00 1 13 3 4 1 3 13 Tc O Cl Cl Tc Cl O -2.959 0.00 13 E1.u:2 69.59 23.17 4.05 3.72 -2.92 1.67 -1.63 1 1 2 2 2 2 2 D:yz P:y P:z P:y D:yz P:x P:y -6.613 -9.089 -8.622 -8.622 3.846 -8.622 9.585 1.00 1.33 1.67 1.67 0.00 1.67 0.00 1 13 3 4 1 3 13 Tc O Cl Cl Tc Cl O -1.983 0.00 7 B2.g 59.54 41.82 -3.81 2.84 -2.43 2.20 1 2 3 2 2 1 D:xy P:x S S D:xy D:xy -6.613 -8.622 5.298 -20.730 3.846 10.369 1.00 1.67 0.00 2.00 0.00 0.00 1 3 3 3 1 3 Tc Cl Cl Cl Tc Cl -1.928 0.00 7 B1.u 59.49 42.54 -3.24 2.70 -2.62 2.19 -1.68 1 2 3 2 2 1 3 D:xy P:x S S D:xy D:xy P:x -6.613 -8.622 5.298 -20.730 3.846 10.369 5.919 1.00 1.67 0.00 2.00 0.00 0.00 0.00 1 3 3 3 1 3 3 Tc Cl Cl Cl Tc Cl Cl -1.801 0.00 14 A1.g 64.01 16.17 14.60 3.01 -1.73 1.19 1.16 -1.10 1.02 1 2 2 1 3 2 2 3 1 D:z2 P:x P:z S S S P:z S D:z2 -6.613 -8.622 -8.622 -24.020 5.298 -20.730 -1.119 5.298 10.369 1.00 1.67 1.67 2.00 0.00 2.00 0.00 0.00 0.00 1 3 4 13 3 3 1 4 4 Tc Cl Cl O Cl Cl Tc Cl Cl -0.189 0.00 14 A2.u 54.53 17.19 16.66 10.07 -6.97 6.55 -2.89 2.65 -2.50 1.67 1.48 1 2 1 2 3 2 2 2 3 1 2 D:z2 P:x P:z S S P:z D:z2 S P:x D:xy P:z -6.613 -8.622 -9.089 -5.052 5.298 -8.622 3.846 -20.730 5.919 10.369 -1.119 1.00 1.67 1.33 2.00 0.00 1.67 0.00 2.00 0.00 0.00 0.00 1 3 13 1 3 4 1 3 3 3 1 Tc Cl O Tc Cl Cl Tc Cl Cl Cl Tc 0.157 0.00 15 A1.g 88.88 37.26 -24.43 -5.04 1.54 -1.45 1.04 3 2 3 3 2 4 4 S S S S S S S 0.762 -5.052 5.298 5.298 -20.730 11.077 53.552 0.00 2.00 0.00 0.00 2.00 0.00 0.00 1 1 3 4 3 1 3 Tc Tc Cl Cl Cl Tc Cl 0.629 0.00 15 A2.u 83.05 47.27 -14.10 -11.69 -7.16 -3.24 -3.17 2.95 2.01 -1.52 1.50 1.37 1.22 -1.11 3 2 3 3 2 2 3 1 3 2 2 1 2 4 S S S S P:z D:z2 P:z D:z2 P:z P:z P:z P:z S S 0.762 -5.052 5.298 5.298 -1.119 3.846 5.919 -6.613 5.919 9.585 -8.622 -9.089 -20.730 11.077 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.67 1.33 2.00 0.00 1 1 4 3 1 1 3 1 4 13 3 13 4 1 Tc Tc Cl Cl Tc Tc Cl Tc Cl O Cl O Cl Tc