AMS 2021.101 r94406 2021-05-14 2025-08-01T12:21:11.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 161.979656 AuxInfo=1/0/N:2;3;4;5;1/rA:5nTcO1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.0007;1.0407,.9735,1.0736;.8198,-1.1644,-1.074;-1.0407,-.9735,1.0736;-.8198,1.1644,-1.074;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.4 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 382.76716484 592.02067298 Water DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc 0.0 0.0 -0.01647725 adf.R=1.967 O 1.00992419 0.94839563 1.09894794 adf.R=1.72 O 0.81952207 -1.16885641 -1.09070932 adf.R=1.72 O -1.00992419 -0.94839563 1.09894794 adf.R=1.72 O -0.81952207 1.16885641 -1.09070932 adf.R=1.72 End Charge -2 BondOrders 1 2 1.0 1 3 1.0 1 4 1.0 1 5 1.0 End End Engine ADF Basis Type QZ4P Core Small End SpinPolarization 1 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 Excellent EndEngine C(2) -2 1 SCF CONVERGED 161.979656 AuxInfo=1/0/N:2;3;4;5;1/rA:5nTcO1O1O1O1/rB:s1;s1;s1;s1;/rC:0,0,.0007;1.0407,.9735,1.0736;.8198,-1.1644,-1.074;-1.0407,-.9735,1.0736;-.8198,1.1644,-1.074;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.4 328.51653100 6.41240000 393.50080109 1 2 3 4 5 Tc O O O O 2.878701 -1.219751 -1.219600 -1.219751 -1.219600 2.160246 -1.040266 -1.039857 -1.040266 -1.039857 1.830975 -0.960710 -0.954778 -0.960710 -0.954778 1 2 3 4 5 Tc O O O O 0.582556 0.104340 0.104382 0.104340 0.104382 0.488168 0.127961 0.127956 0.127961 0.127956 1.203977 -0.048915 -0.053073 -0.048915 -0.053073 -25.573250 38.655317 -5.654695 -43.701332 -9.369810 0.000000 -45.643779 1 2 3 4 5 Tc O O O O 2.73135517 -1.18272996 -1.18294763 -1.18272996 -1.18294763 0.79588639 0.05100880 0.05104800 0.05100880 0.05104800 0.00000000 -0.00000000 0.00256366 0.002564 2.66775123 -0.42242352 0.00000000 -1.32220224 0.00000000 -1.34554899 0.75000000 0.75199786 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 -20847.512191 -2973.066201 -2660.213619 -516.652650 -509.020586 -509.018893 -414.101057 -248.262270 -248.097518 -248.075632 -71.951887 -44.247175 -21.155782 -20.742279 -8.630804 -8.550632 -8.374767 -7.034066 -6.218190 -5.534588 -2.051118 -1.752516 -0.423966 -0.228971 1.218927 2.452861 2.519830 3.125321 3.168662 3.769989 4.872787 7.728982 8.632177 9.055734 11.168224 11.316018 12.771556 13.250940 13.624542 13.987278 14.522507 14.935532 15.216144 15.322501 17.017873 19.624516 20.565987 21.832969 21.909062 22.662610 23.835904 27.391340 30.099735 30.297651 35.069994 35.344039 35.481032 39.137462 39.901288 40.088595 41.863399 42.554160 42.999133 43.839184 43.945306 44.471627 45.193084 46.544647 48.717642 49.550986 50.202420 50.324480 52.976521 54.568181 55.613860 62.896146 63.288586 65.170011 66.887286 67.634528 69.833045 74.650190 75.836760 77.367831 79.539237 82.241485 85.575177 88.371838 89.093625 89.620839 94.433161 98.159730 100.635474 105.224059 109.351197 111.855554 115.909413 116.858894 119.170319 122.578512 123.096959 138.719613 181.841522 199.200680 199.471109 200.452415 202.228611 202.393784 204.917170 205.305191 207.800585 210.999352 211.705764 212.154136 212.380006 217.540604 222.234217 330.392323 334.337575 343.396512 350.908126 365.189274 372.254247 375.081186 378.266394 380.790854 399.991692 429.489824 432.738808 501.606923 1288.592024 1464.520023 1466.376424 1533.775977 1746.233240 1752.591493 1801.382158 4623.697068 5385.139957 8876.781487 9118.109933 16362.526761 31397.647675 65134.002290 213228.637956 284743.960249 1042699.456770 -2660.213949 -2660.132813 -509.020583 -509.018890 -414.101980 -413.880811 -248.252098 -248.096817 -44.248080 -43.934194 -20.910778 -20.741594 -8.833757 -8.549259 -6.218379 -6.216759 -5.535489 -5.407408 -0.232640 0.358345 1.179610 1.219334 2.470874 2.519767 4.711859 4.874587 7.579545 7.729958 8.024900 9.063496 11.161907 11.850167 12.321050 12.774976 13.008477 13.626871 14.934163 14.962223 17.017255 17.466786 21.372777 21.833132 22.659718 23.380375 23.834836 24.350461 27.168255 27.390240 30.274181 32.673535 34.673186 35.069178 35.478777 36.253958 39.890835 40.530840 41.103283 41.135752 41.866423 42.557856 43.937395 45.928445 46.552034 46.754745 49.624511 50.326447 54.345182 54.575342 55.170520 55.609586 61.380333 62.900546 63.302685 63.654423 64.192815 66.891258 75.826455 76.815093 78.349970 79.551333 82.227820 83.251445 89.079730 89.557805 94.443661 94.758885 98.154267 99.275351 105.208758 105.759898 107.455546 109.354126 116.845580 120.179856 122.567700 124.478393 138.170962 138.718764 197.943317 199.187007 200.469550 201.831457 204.280225 205.316323 207.796876 209.581792 210.989002 211.683033 212.371912 213.501929 216.761456 217.541546 343.384630 346.378599 350.881018 357.129525 363.216105 365.186328 370.904120 375.099397 397.513425 400.012942 432.707793 439.470986 1283.032846 1288.637891 1466.347293 1472.583213 1801.298230 1819.015149 5374.027530 5385.219887 8876.681523 8898.833450 31374.969524 31397.808659 213197.610145 213228.858650 -21374.475007 -2988.134101 -2673.431624 -517.307701 -509.361564 -509.359835 -414.586613 -248.466309 -248.340016 -248.125491 -71.488986 -43.897111 -21.045599 -20.623557 -8.488888 -8.415964 -7.820074 -6.949780 -6.144054 -5.324836 -1.510249 -1.163101 -0.361755 -0.035228 1.272617 2.515965 2.546751 3.174942 3.210333 3.804866 4.908732 7.801902 8.753467 9.113419 11.205169 11.351287 12.803887 13.379752 13.686070 14.019967 14.550056 15.023694 15.279462 15.553691 17.090407 19.663057 20.725062 21.901755 22.058091 22.755406 24.058874 27.521978 30.184769 30.378118 35.241061 35.452933 35.570040 39.321654 40.005791 40.137106 42.074015 42.713050 43.053422 43.933268 44.034484 44.545618 45.396444 46.602661 48.814725 49.675242 50.223437 50.406458 53.039919 54.642733 55.884189 63.025417 63.492960 65.459938 67.045617 67.690867 70.057962 74.822123 75.968222 77.628654 79.628083 82.423222 86.413604 88.477281 89.275337 89.876531 94.740146 98.417295 100.766468 105.280314 109.674104 112.098974 116.096306 117.068446 119.201743 122.820785 123.224605 139.013030 182.314936 199.477711 199.706393 200.726864 202.487572 202.612124 205.132663 205.525158 207.985715 211.203680 211.920536 212.197633 212.455085 217.635230 222.390205 331.320613 334.901799 343.782637 351.396293 365.623006 372.775836 375.537992 378.588922 381.218049 400.620614 429.891533 433.160325 502.594318 1293.411002 1470.268220 1470.275684 1538.006068 1755.627814 1761.829123 1810.964030 4675.243175 5456.541163 8995.687319 9242.900400 16928.441353 33161.877979 72948.199372 282392.523409 433841.535527 4414420.392950 -2673.432159 -2673.274443 -509.361561 -509.359832 -414.587734 -414.322710 -248.458922 -248.339369 -43.899457 -43.150144 -20.781610 -20.622919 -8.666261 -8.414784 -6.144602 -6.008019 -5.376955 -5.324991 -0.039133 0.585264 1.238893 1.272897 2.546654 2.547602 4.750179 4.910475 7.581295 7.802990 8.186174 9.120999 11.198711 11.939528 12.356689 12.807508 13.204867 13.688227 15.022122 15.043324 17.089798 17.518577 21.704133 21.901491 22.752688 23.425275 24.057903 24.415757 27.351015 27.520771 30.354461 32.804985 34.719175 35.239616 35.568742 36.539338 39.994847 40.786698 41.171655 41.358200 42.078351 42.716387 44.025485 45.954059 46.609885 46.950219 49.780228 50.408473 54.419237 54.649899 55.472520 55.879863 61.595512 63.028800 63.508662 63.703073 64.410018 67.049143 75.957951 76.943303 78.508941 79.640078 82.409675 83.444781 89.261686 89.839487 94.748979 95.296427 98.412200 99.339498 105.265053 105.982359 107.510525 109.677743 117.054518 120.500855 122.809959 124.792502 138.695000 139.011364 198.215107 199.464101 200.743971 202.098073 204.435034 205.536186 207.982248 209.663500 211.193365 211.746301 212.447091 213.748703 217.004051 217.635857 343.770670 346.805522 351.369074 357.686391 363.521275 365.620769 371.468544 375.555446 398.316606 400.641335 433.129087 439.926761 1287.956056 1293.456650 1470.238718 1476.500507 1810.879361 1828.765019 5445.281108 5456.622494 8995.584923 9018.272616 33137.101626 33162.053973 282341.379130 282392.887204 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 -1.67737716 -45.643779 -2 GEOMETRY CONVERGED A A A A B A B A B B A A A B A B A B A B B A B A B B A B A B A B A A B A A A B A B B A B A A B B A B A B B B A A B A A B A A A A B A B B A B B A B B B A A A A A A A B A B A B B B A B B A B A B A B A B A B A A A A A A B B A B A B B B A B A B B B A A A B A B B A B A A A B B B B A B A B B B A A A B A B A A A A B A B B A B A A A A B A B A B B A A A A B B A B B A A A B A B A B B B A B A B B B B B A B A A A B A B A B B B B B A B A A A B A B A B B A A B A B A A A B B B B B B A B A B A B A B A A A A B A B A A A A A B B A B A B B B A A A B A B A A A B A B A A B B A B A B B B B A B A B B A B A B A B A B B B B B A A A B A B A A A A A A B A B A B B A A B B A B A B B A B A B B A A A A B A B A B A B A A B A B B B B A B A B B A A B A B A B B B B A B A B A A A A B A B A A A B B B A B A A A B B B B B A B A A A B B B A B A A A A B A B B B A A A A B B A A A B A B B A B A B B B A B A B B A A A A B A B A B B B B A B A B A A A A A A B A B A B B B A B A B B B B B A B A B B A A A B A B A A A A B B A B A B A A B A B A B B A A B B A B A B A A B A B A B B A A A A A A B B A A B B A A B B A A B B B B A A B B A A A A B B A A B B A A B B A A B B A A A A 1 1 2 2 1 3 1 3 2 2 4 4 5 3 6 4 5 3 6 4 5 7 5 7 6 6 8 7 8 7 9 8 10 9 8 10 11 11 9 12 10 9 12 10 13 13 11 11 14 12 14 12 13 13 15 16 14 15 16 14 17 17 18 18 15 19 16 15 19 16 17 20 18 17 18 20 21 22 21 22 23 23 19 24 19 24 20 20 21 25 22 21 25 22 26 23 26 24 27 23 27 24 28 29 28 29 30 30 25 25 31 26 31 26 27 27 32 28 32 28 29 29 33 33 34 30 34 30 31 35 31 35 36 36 32 32 33 33 37 34 37 34 35 35 38 38 39 36 39 36 40 40 41 41 37 42 38 37 42 38 43 43 44 44 39 45 39 45 40 40 46 46 47 47 41 41 48 42 42 48 49 49 43 50 43 50 44 44 45 51 45 51 46 46 47 47 48 52 48 52 53 53 49 54 49 54 50 50 51 51 52 55 52 55 56 56 53 57 53 57 54 54 58 58 55 59 55 59 60 60 56 56 57 58 57 58 61 59 61 59 62 60 62 60 63 63 64 64 61 65 61 65 66 66 67 67 62 62 68 63 68 63 64 64 69 69 70 65 70 65 71 71 72 66 72 66 73 73 67 67 74 68 74 68 69 69 70 75 70 75 71 71 76 72 76 72 77 73 77 73 74 74 75 75 78 78 79 76 79 76 80 80 81 81 82 82 77 83 77 83 78 78 84 84 79 79 85 80 85 80 81 86 81 86 82 82 87 87 88 88 83 89 83 89 84 90 84 90 91 85 91 85 86 86 87 92 87 92 88 88 93 93 89 94 89 94 90 90 91 91 95 92 95 92 96 96 97 97 93 98 93 98 99 99 94 94 95 100 95 100 101 101 96 96 97 97 98 102 98 102 103 103 99 99 100 104 100 104 105 105 106 101 106 101 102 102 107 108 107 108 103 103 109 109 110 104 110 104 105 111 105 111 106 106 107 112 107 112 108 108 113 113 114 114 109 115 109 115 110 110 111 111 116 112 116 112 117 117 118 118 119 119 113 120 113 120 114 114 115 121 115 121 116 116 117 117 118 122 118 122 119 119 123 123 124 120 124 120 125 125 126 126 121 121 127 122 127 122 128 128 123 129 123 129 124 124 130 130 125 125 131 126 131 126 132 133 127 133 127 132 128 128 134 134 135 135 136 136 129 129 137 137 130 130 138 138 131 131 139 139 132 132 133 133 140 140 134 134 141 141 142 142 135 135 143 143 136 136 144 144 137 137 145 145 138 138 146 146 147 147 B A A B A A B B A B A B A A A A B B B B A A B B A B A A B B A A A B B B A B A A A B B B A B A B A A B B A B A A A B B B A B A B A A A B B B A A A B B B A A B B A B A A B B A B A A A B B B A A B A A B B B A A B B A B A B A A B B A B A A B B A B A B A A B B A A B B A B A B A B A A B B A B A B A A B B A B A B A A A B B B A B A B A A B B A B A B A B A B A A B B A B A A B B A B A A B B A B A B A A B B A B A A B B A B A B A A B B A B A A B B A B A B A A B B A B A B A A B B A A B B A A B B A B A B A A B B A B A B A B A A B B A B A B A A B B A B A A B B A B A B A A B B A B A A B B A B A A B B A A B B A B A B A B A A B B A B A B A B A A B B A B A B A B A A B B A A B B A B A B A B A A B B A A B B A A B B A B A A B B A B A B A A B B A B A B A A B B A B A B A A B B A B A B A A B B A B A B A B A A B B A B A B A A B B A B A A B B A B A A B B A B A B A A B B A A B B A B A A B B A B A B B A A A B B A B A B A A B B A B A B A B A A B B A B A A B B A B A B A A B B A B A B A A B B A B A B A B A A B B A B A A B B A B A B A B A A B B A B A A B 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 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 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 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 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 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 1.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -20847.5024 -20847.5011 -2973.0646 -2972.9601 -2660.2125 -2660.2122 -2660.1600 -2660.1595 -2660.1314 -2660.0026 -516.6524 -516.5990 -509.0203 -509.0203 -509.0186 -509.0186 -508.9666 -508.9666 -508.9649 -508.9649 -414.1018 -414.1008 -414.0557 -414.0546 -413.8806 -413.7909 -248.2621 -248.2520 -248.1815 -248.1741 -248.0974 -248.0967 -248.0755 -248.0553 -248.0547 -247.8410 -71.9518 -71.4662 -44.2481 -44.2472 -43.9342 -43.8882 -43.8858 -43.1390 -21.1558 -21.0438 -20.9108 -20.7797 -20.7423 -20.7416 -20.6217 -20.6210 -8.8338 -8.6655 -8.6308 -8.5506 -8.5493 -8.4882 -8.4152 -8.4141 -8.3748 -7.8195 -7.0341 -6.9493 -6.2184 -6.2182 -6.2168 -6.1442 -6.1436 -6.0076 -5.5355 -5.5346 -5.4074 -5.3766 -5.3247 -5.3245 -2.0511 -1.7525 -1.5100 -1.1630 -0.4240 -0.3618 -0.2326 -0.2290 -0.0391 -0.0352 0.3583 0.5852 1.1796 1.2189 1.2193 1.2389 1.2726 1.2729 2.4529 2.4709 2.5159 2.5198 2.5198 2.5466 2.5467 2.5475 3.1253 3.1687 3.1749 3.2103 3.7700 3.8048 4.7119 4.7501 4.8728 4.8746 4.9087 4.9104 7.5795 7.5811 7.7290 7.7300 7.8017 7.8028 8.0249 8.1858 8.6322 8.7530 9.0557 9.0635 9.1130 9.1206 11.1619 11.1682 11.1983 11.2048 11.3160 11.3511 11.8502 11.9391 12.3210 12.3564 12.7715 12.7750 12.8036 12.8072 13.0085 13.2043 13.2509 13.3793 13.6245 13.6269 13.6855 13.6877 13.9873 14.0195 14.5225 14.5496 14.9342 14.9355 14.9622 15.0216 15.0232 15.0427 15.2161 15.2786 15.3225 15.5527 17.0172 17.0179 17.0889 17.0895 17.4668 17.5179 19.6245 19.6622 20.5660 20.7241 21.3728 21.7028 21.8330 21.8331 21.9003 21.9006 21.9091 22.0562 22.6597 22.6626 22.7517 22.7544 23.3804 23.4241 23.8348 23.8359 24.0564 24.0574 24.3504 24.4147 27.1682 27.3499 27.3902 27.3913 27.5196 27.5208 30.0997 30.1829 30.2742 30.2976 30.3523 30.3759 32.6735 32.8027 34.6732 34.7173 35.0692 35.0700 35.2374 35.2388 35.3440 35.4496 35.4788 35.4810 35.5663 35.5676 36.2539 36.5362 39.1374 39.3192 39.8908 39.9013 39.9913 40.0022 40.0886 40.1345 40.5308 40.7818 41.1033 41.1357 41.1691 41.3552 41.8634 41.8664 42.0708 42.0751 42.5541 42.5578 42.7090 42.7123 42.9991 43.0503 43.8392 43.9299 43.9374 43.9453 44.0221 44.0311 44.4716 44.5417 45.1931 45.3914 45.9284 45.9512 46.5446 46.5520 46.5998 46.6070 46.7547 46.9459 48.7176 48.8104 49.5510 49.6245 49.6713 49.7761 50.2024 50.2191 50.3245 50.3264 50.4025 50.4046 52.9765 53.0349 54.3452 54.4133 54.5682 54.5753 54.6366 54.6437 55.1705 55.4667 55.6096 55.6138 55.8736 55.8779 61.3803 61.5856 62.8961 62.9005 63.0148 63.0182 63.2886 63.3027 63.4842 63.4999 63.6544 63.6939 64.1928 64.4022 65.1700 65.4498 66.8873 66.8912 67.0365 67.0400 67.6345 67.6803 69.8330 70.0444 74.6502 74.8129 75.8264 75.8367 75.9427 75.9530 76.8151 76.9279 77.3678 77.6183 78.3499 78.4952 79.5392 79.5513 79.6143 79.6263 82.2278 82.2414 82.3984 82.4120 83.2514 83.4333 85.5751 86.3911 88.3718 88.4586 89.0797 89.0936 89.2487 89.2624 89.5578 89.6208 89.8257 89.8512 94.4331 94.4436 94.7181 94.7269 94.7588 95.2731 98.1542 98.1597 98.3927 98.3978 99.2753 99.3186 100.6354 100.7429 105.2087 105.2240 105.2458 105.2611 105.7598 105.9643 107.4555 107.4885 109.3511 109.3541 109.6492 109.6528 111.8555 112.0736 115.9094 116.0736 116.8455 116.8588 117.0291 117.0430 119.1703 119.1803 120.1798 120.4722 122.5676 122.5784 122.7688 122.7797 123.0969 123.1993 124.4783 124.7489 138.1709 138.6446 138.7187 138.7195 138.9596 138.9613 181.8414 182.2190 197.9432 198.1649 199.1869 199.2006 199.4132 199.4268 199.4710 199.6555 200.4523 200.4694 200.6754 200.6925 201.8314 202.0458 202.2285 202.3937 202.4352 202.5597 204.2801 204.3815 204.9171 205.0787 205.3051 205.3162 205.4709 205.4820 207.7968 207.8005 207.9263 207.9298 209.5817 209.6063 210.9889 210.9992 211.1361 211.1464 211.6829 211.6888 211.7057 211.8625 212.1393 212.1540 212.3718 212.3799 212.3886 212.3966 213.5018 213.6899 216.7613 216.9428 217.5405 217.5414 217.5728 217.5734 222.2341 222.3241 330.3921 330.9284 334.3374 334.5026 343.3844 343.3963 343.5192 343.5311 346.3784 346.5466 350.8808 350.9079 350.9815 351.0088 357.1293 357.3026 363.2159 363.2453 365.1861 365.1891 365.3379 365.3400 370.9039 371.1468 372.2540 372.4880 375.0810 375.0992 375.2175 375.2349 378.2662 378.2933 380.7907 380.9282 397.5132 397.8581 399.9915 400.0127 400.1578 400.1785 429.4896 429.5271 432.7076 432.7386 432.7453 432.7764 439.4708 439.5225 501.6067 501.8778 1283.0322 1283.2828 1288.5913 1288.6372 1288.7092 1288.7546 1464.5192 1464.6856 1466.3465 1466.3756 1466.4310 1466.4423 1472.5824 1472.6693 1533.7752 1533.8623 1746.2323 1746.5335 1752.5906 1752.6817 1801.2973 1801.3562 1801.3812 1801.4402 1819.0142 1819.1008 4623.6946 4623.8172 5374.0247 5374.1693 5385.1371 5385.2008 5385.2170 5385.2805 8876.6768 8876.7047 8876.7768 8876.8047 8898.8287 8898.8570 9118.1051 9118.1329 16362.5181 16362.5779 31374.9528 31374.9959 31397.6310 31397.6488 31397.7920 31397.8097 65133.9676 65133.9864 213197.4967 213197.5029 213228.5245 213228.5270 213228.7452 213228.7477 284743.8088 284743.8138 1042698.9021 1042698.9024 0.00000002049170 0.00000039955580 0.00000016707892 1 2 3 4 5 Tc O O O O 2.7314 -1.1827 -1.1829 -1.1827 -1.1829 0.7959 0.0510 0.0510 0.0510 0.0510 A B A B A B A B A B 3.9518 3.8301 2.0272 2.0383 2.0273 2.0384 2.0272 2.0383 2.0273 2.0384 8.8732 8.8784 2.5643 2.5002 2.5644 2.5002 2.5643 2.5002 2.5644 2.5002 7.6115 6.9352 0.0211 0.0222 0.0211 0.0222 0.0211 0.0222 0.0211 0.0222 0.0957 0.0926 0.0042 0.0052 0.0042 0.0052 0.0042 0.0052 0.0042 0.0052 -21.156 1.00 13 A 51.21 50.51 -10.90 3.05 3.04 2 2 5 3 3 S S S S S -23.958 -23.958 -5.041 0.432 0.432 2.00 2.00 2.00 0.00 0.00 2 3 1 2 3 O O Tc O O -20.911 1.00 11 B 48.33 47.34 6.83 -1.39 1.01 2 2 2 4 3 S S D:yz P:x P:x -23.958 -23.958 -6.667 -1.381 -45.314 2.00 2.00 1.00 0.00 2.00 2 3 1 1 1 O O Tc Tc Tc -20.742 1.00 14 A 49.33 48.59 4.89 -2.41 1.33 2 2 2 4 3 S S D:xy P:z P:z -23.958 -23.958 -6.667 -1.381 -45.314 2.00 2.00 1.00 0.00 2.00 3 2 1 1 1 O O Tc Tc Tc -20.742 1.00 12 B 49.46 48.48 5.04 -2.40 1.31 2 2 2 4 3 S S D:xz P:y P:y -23.958 -23.958 -6.667 -1.381 -45.314 2.00 2.00 1.00 0.00 2.00 3 2 1 1 1 O O Tc Tc Tc -8.834 1.00 13 B 33.45 23.26 19.64 5.32 3.43 3.42 2.24 2.22 1.92 1.77 1.26 2 1 1 1 1 1 2 2 1 3 4 D:yz P:x P:x P:y P:z P:z S S P:y D:yz P:x -6.667 -9.027 -9.027 -9.027 -9.027 -9.027 -23.958 -23.958 -9.027 2.409 -1.381 1.00 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.33 0.00 0.00 1 2 3 3 3 2 2 3 2 1 1 Tc O O O O O O O O Tc Tc -8.631 1.00 15 A 32.58 14.38 13.82 13.46 13.21 10.43 2 1 1 1 1 2 D:z2 P:z P:y P:y P:z D:x2-y2 -6.667 -9.027 -9.027 -9.027 -9.027 -6.667 1.00 1.33 1.33 1.33 1.33 1.00 1 2 3 2 3 1 Tc O O O O Tc -8.551 1.00 16 A 33.41 26.52 25.52 2.71 2.66 1.90 1.62 1.43 1.42 1.02 2 1 1 1 1 4 2 2 2 3 D:xy P:z P:z P:y P:y P:z D:x2-y2 S S D:xy -6.667 -9.027 -9.027 -9.027 -9.027 -1.381 -6.667 -23.958 -23.958 2.409 1.00 1.33 1.33 1.33 1.33 0.00 1.00 2.00 2.00 0.00 1 3 2 2 3 1 1 2 3 1 Tc O O O O Tc Tc O O Tc -8.549 1.00 14 B 34.64 26.44 25.15 2.73 2.65 1.89 1.44 1.41 1.18 1.04 2 1 1 1 1 4 2 2 1 3 D:xz P:y P:y P:z P:z P:y S S P:x D:xz -6.667 -9.027 -9.027 -9.027 -9.027 -1.381 -23.958 -23.958 -9.027 2.409 1.00 1.33 1.33 1.33 1.33 0.00 2.00 2.00 1.33 0.00 1 3 2 3 2 1 3 2 2 1 Tc O O O O Tc O O O Tc -8.375 1.00 17 A 31.33 25.77 23.55 11.06 2.67 1.40 1.35 1.29 2 1 1 2 1 2 1 1 D:x2-y2 P:x P:x D:z2 P:y D:xy P:z P:z -6.667 -9.027 -9.027 -6.667 -9.027 -6.667 -9.027 -9.027 1.00 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1 3 2 1 2 1 3 2 Tc O O Tc O Tc O O -7.034 1.00 18 A 21.91 19.79 19.59 17.36 8.89 4.26 1.26 1.26 1.15 1 1 1 1 1 1 2 2 7 P:y P:z P:z P:y P:x P:x S S S -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -23.958 -23.958 5.218 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 0.00 3 3 2 2 2 3 3 2 1 O O O O O O O O Tc -6.218 1.00 15 B 30.29 26.52 15.77 12.21 12.03 -1.41 1.09 1 1 1 1 1 4 3 P:z P:x P:x P:y P:z P:y D:xz -9.027 -9.027 -9.027 -9.027 -9.027 -1.381 2.409 1.33 1.33 1.33 1.33 1.33 0.00 0.00 3 2 3 2 2 1 1 O O O O O Tc Tc -6.218 1.00 19 A 27.81 25.90 18.75 16.78 3.97 3.89 -1.43 1.20 1 1 1 1 1 1 4 3 P:x P:y P:x P:y P:z P:z P:z D:xy -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -1.381 2.409 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.00 2 3 3 2 2 3 1 1 O O O O O O Tc Tc -6.217 1.00 16 B 27.83 23.11 17.35 15.11 9.39 2.77 1.71 -1.67 1 1 1 1 1 1 3 4 P:z P:x P:y P:y P:z P:x D:yz P:x -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 2.409 -1.381 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.00 2 3 3 2 3 2 1 1 O O O O O O Tc Tc -5.535 1.00 17 B 25.81 24.15 24.10 23.16 1.86 1 1 1 1 1 P:x P:x P:z P:z P:y -9.027 -9.027 -9.027 -9.027 -9.027 1.33 1.33 1.33 1.33 1.33 2 3 2 3 3 O O O O O -5.535 1.00 20 A 30.18 28.56 20.17 18.70 1.31 1 1 1 1 1 P:x P:y P:x P:y F:z -9.027 -9.027 -9.027 -9.027 6.652 1.33 1.33 1.33 1.33 0.00 3 2 2 3 1 O O O O Tc -5.407 1.00 18 B 25.49 24.93 24.61 24.50 1 1 1 1 P:z P:y P:y P:z -9.027 -9.027 -9.027 -9.027 1.33 1.33 1.33 1.33 3 3 2 2 O O O O -2.051 1.00 21 A 35.79 19.07 16.28 12.53 4.84 4.20 2.67 2.65 1.63 1.57 1.39 -1.33 -1.33 2 1 1 2 5 1 1 1 3 2 1 3 3 D:x2-y2 P:x P:x D:z2 S P:y P:z P:z D:x2-y2 D:xy P:y S S -6.667 -9.027 -9.027 -6.667 -5.041 -9.027 -9.027 -9.027 2.409 -6.667 -9.027 0.432 0.432 1.00 1.33 1.33 1.00 2.00 1.33 1.33 1.33 0.00 1.00 1.33 0.00 0.00 1 3 2 1 1 2 3 2 1 1 3 3 2 Tc O O Tc Tc O O O Tc Tc O O O -1.753 0.00 22 A 36.75 11.82 11.01 10.94 10.87 10.86 4.35 1.40 2 2 1 1 1 1 3 3 D:z2 D:x2-y2 P:z P:z P:y P:y D:z2 D:x2-y2 -6.667 -6.667 -9.027 -9.027 -9.027 -9.027 2.409 2.409 1.00 1.00 1.33 1.33 1.33 1.33 0.00 0.00 1 1 3 2 2 3 1 1 Tc Tc O O O O Tc Tc -0.424 0.00 23 A 80.86 74.66 -34.09 -33.82 4.25 4.20 1.63 1.21 1.18 5 6 3 3 4 4 7 2 2 S S S S S S S S S -5.041 0.330 0.432 0.432 12.830 12.830 5.218 -23.958 -23.958 2.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 1 1 3 2 3 2 1 3 2 Tc Tc O O O O Tc O O -0.233 0.00 19 B 54.57 19.75 18.58 1.93 1.90 -1.80 -1.78 -1.74 1.35 1.35 1.20 1.02 1.02 1.00 2 1 1 1 1 4 3 3 2 2 1 2 2 2 D:xz P:y P:y P:z P:z D:xz S S S S P:x P:z P:z P:x -6.667 -9.027 -9.027 -9.027 -9.027 14.085 0.432 0.432 -23.958 -23.958 -9.027 5.456 5.456 5.456 1.00 1.33 1.33 1.33 1.33 0.00 0.00 0.00 2.00 2.00 1.33 0.00 0.00 0.00 1 3 2 3 2 1 2 3 2 3 2 3 2 2 Tc O O O O Tc O O O O O O O O -0.229 0.00 24 A 52.90 19.40 19.30 2.28 2.10 -1.86 -1.76 1.72 -1.68 1.37 1.34 1.21 1.06 1.01 2 1 1 2 1 3 4 1 3 2 2 2 2 1 D:xy P:z P:z D:x2-y2 P:y S D:xy P:y S S S P:y P:x F:z3 -6.667 -9.027 -9.027 -6.667 -9.027 0.432 14.085 -9.027 0.432 -23.958 -23.958 5.456 5.456 6.652 1.00 1.33 1.33 1.00 1.33 0.00 0.00 1.33 0.00 2.00 2.00 0.00 0.00 0.00 1 2 3 1 3 2 1 2 3 2 3 3 2 1 Tc O O Tc O O Tc O O O O O O Tc 0.358 0.00 20 B 55.13 18.24 15.85 -3.58 3.21 3.03 1.98 1.96 1.90 1.89 1.61 -1.57 -1.48 -1.45 -1.44 1.23 1.06 1.05 2 1 1 4 1 3 2 2 1 1 5 3 3 4 4 2 2 2 D:yz P:x P:x D:yz P:y D:yz S S P:z P:z P:x S S S S P:y P:z P:z -6.667 -9.027 -9.027 14.085 -9.027 2.409 -23.958 -23.958 -9.027 -9.027 4.716 0.432 0.432 12.830 12.830 5.456 5.456 5.456 1.00 1.33 1.33 0.00 1.33 0.00 2.00 2.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 3 1 3 1 2 3 3 2 1 2 3 2 3 3 2 3 Tc O O Tc O Tc O O O O Tc O O O O O O O 1.180 0.00 21 B 255.94 -86.66 -83.38 15.57 -14.45 14.18 11.57 -4.58 -4.05 -3.26 3.25 -3.13 -3.11 -3.00 2.34 2.23 -1.44 -1.22 1.10 -1.05 -1.02 4 3 3 5 3 2 2 2 2 2 4 2 4 4 2 2 2 3 1 1 3 P:x S S P:x D:yz P:x P:x P:y D:yz P:z P:y P:z S S S S P:y P:x P:x F:x P:x -1.381 0.432 0.432 4.716 2.409 5.456 5.456 5.456 -6.667 5.456 -1.381 5.456 12.830 12.830 -23.958 -23.958 5.456 45.155 -9.027 6.652 45.155 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 1.33 0.00 0.00 1 3 2 1 1 2 3 2 1 3 1 2 3 2 3 2 3 2 3 1 3 Tc O O Tc Tc O O O Tc O Tc O O O O O O O O Tc O 1.219 0.00 25 A 228.61 -72.73 -72.56 14.17 10.34 10.32 -8.02 -3.39 -3.03 -2.57 -2.53 2.41 2.41 -2.32 -1.99 -1.93 4 3 3 5 2 2 3 2 2 4 4 2 2 2 2 2 P:z S S P:z P:z P:z D:xy P:y P:x S S S S P:y D:xy P:x -1.381 0.432 0.432 4.716 5.456 5.456 2.409 5.456 5.456 12.830 12.830 -23.958 -23.958 5.456 -6.667 5.456 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 1.00 0.00 1 3 2 1 3 2 1 3 2 2 3 3 2 2 1 3 Tc O O Tc O O Tc O O O O O O O Tc O 1.219 0.00 22 B 225.42 -74.22 -70.80 13.96 11.26 9.02 -8.26 -3.72 2.94 -2.92 -2.79 -2.60 -2.49 2.45 2.37 -2.05 -1.00 4 3 3 5 2 2 3 2 4 2 2 4 4 2 2 2 3 P:y S S P:y P:y P:y D:xz P:x P:x P:z P:z S S S S D:xz P:y -1.381 0.432 0.432 4.716 5.456 5.456 2.409 5.456 -1.381 5.456 5.456 12.830 12.830 -23.958 -23.958 -6.667 45.155 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 1.00 0.00 1 2 3 1 3 2 1 3 1 2 3 2 3 2 3 1 3 Tc O O Tc O O Tc O Tc O O O O O O Tc O 1 2 7 .3 8 6 S 0.330 0.00 1 Tc 1 4 4 .8 2 3 S 0.432 0.00 3 O 2.520 0.00 24 B 127.28 127.21 3 3 S S 0.432 0.432 0.00 0.00 2 3 O O 2.520 0.00 27 A 128.95 125.70 3 3 S S 0.432 0.432 0.00 0.00 3 2 O O 3.125 0.00 28 A 67.90 -53.28 40.49 40.39 23.84 -16.30 -14.56 -14.52 -13.58 -12.20 10.60 8.98 8.70 8.70 4.89 2.96 -2.19 2.14 -1.90 -1.89 1.87 1.74 1.49 1.48 1.39 1.19 3 5 3 3 3 2 2 2 7 2 6 2 4 4 2 3 1 8 2 2 2 1 1 1 4 1 D:x2-y2 S S S D:z2 P:y P:z P:z S P:y S P:x S S P:x D:xy F:xyz S S S D:x2-y2 P:y P:z P:z D:x2-y2 P:y 2.409 -5.041 0.432 0.432 2.409 5.456 5.456 5.456 5.218 5.456 0.330 5.456 12.830 12.830 5.456 2.409 6.652 20.665 -23.958 -23.958 -6.667 -9.027 -9.027 -9.027 14.085 -9.027 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 1.00 1.33 1.33 1.33 0.00 1.33 1 1 3 2 1 2 3 2 1 3 1 2 2 3 3 1 1 1 3 2 1 2 3 2 1 3 Tc Tc O O Tc O O O Tc O Tc O O O O Tc Tc Tc O O Tc O O O Tc O 3.169 0.00 29 A 110.83 35.52 -15.75 -15.70 -15.70 -15.52 6.05 -2.68 2.40 2.39 2.39 2.38 1.94 1.46 3 3 2 2 2 2 2 4 1 1 1 1 2 3 D:z2 D:x2-y2 P:y P:y P:z P:z D:z2 D:z2 P:y P:z P:y P:z D:x2-y2 D:xy 2.409 2.409 5.456 5.456 5.456 5.456 -6.667 14.085 -9.027 -9.027 -9.027 -9.027 -6.667 2.409 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.33 1.33 1.33 1.33 1.00 0.00 1 1 3 2 3 2 1 1 3 3 2 2 1 1 Tc Tc O O O O Tc Tc O O O O Tc Tc 3.770 0.00 30 A 231.25 -83.63 70.68 70.54 -67.74 -58.78 -43.55 -32.56 -24.89 -24.78 24.62 -17.28 17.21 9.44 -9.39 -9.38 9.35 5.84 4.72 3.79 3.66 -3.30 -2.94 2.92 2.53 2.37 2.32 2.14 2.09 2.07 1.76 1.51 1.38 1.31 1.14 -1.12 -1.11 -1.11 1.03 1.02 5 6 3 3 1 2 2 2 2 2 8 2 3 4 2 2 4 3 1 1 1 7 1 1 1 4 1 1 3 2 1 3 2 3 1 4 5 5 3 3 S S S S F:xyz P:x P:x P:y P:z P:z S P:y D:x2-y2 S S S S D:z2 P:x P:x D:yz S F:z D:xz D:yz S D:xy D:xy P:x D:x2-y2 D:xz P:x F:xyz P:y P:y D:x2-y2 S S P:z P:z -5.041 0.330 0.432 0.432 6.652 5.456 5.456 5.456 5.456 5.456 20.665 5.456 2.409 12.830 -23.958 -23.958 12.830 2.409 -9.027 -9.027 14.319 5.218 6.652 14.319 14.319 -73.339 14.319 14.319 45.155 -6.667 14.319 45.155 25.027 45.155 -9.027 14.085 68.278 68.278 45.155 45.155 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 1 1 2 3 1 2 3 3 2 3 1 2 1 3 2 3 2 1 2 3 3 1 1 2 2 1 3 2 2 1 3 3 1 3 3 1 3 2 2 3 Tc Tc O O Tc O O O O O Tc O Tc O O O O Tc O O O Tc Tc O O Tc O O O Tc O O Tc O O Tc O O O O -21.044 1.00 13 A 51.61 50.90 -12.43 3.32 3.32 2 2 5 3 3 S S S S S -23.958 -23.958 -5.041 0.432 0.432 2.00 2.00 2.00 0.00 0.00 2 3 1 2 3 O O Tc O O -20.780 1.00 11 B 48.19 47.11 6.76 -1.29 1.13 2 2 2 4 3 S S D:yz P:x P:x -23.958 -23.958 -6.667 -1.381 -45.314 2.00 2.00 1.00 0.00 2.00 2 3 1 1 1 O O Tc Tc Tc -20.622 1.00 14 A 49.53 48.80 4.77 -2.57 1.39 2 2 2 4 3 S S D:xy P:z P:z -23.958 -23.958 -6.667 -1.381 -45.314 2.00 2.00 1.00 0.00 2.00 3 2 1 1 1 O O Tc Tc Tc -20.621 1.00 12 B 49.71 48.64 4.91 -2.56 1.38 2 2 2 4 3 S S D:xz P:y P:y -23.958 -23.958 -6.667 -1.381 -45.314 2.00 2.00 1.00 0.00 2.00 3 2 1 1 1 O O Tc Tc Tc -8.666 1.00 13 B 32.32 23.05 19.20 5.91 3.94 3.94 2.33 2.17 2.15 1.78 1.36 2 1 1 1 1 1 1 2 2 3 4 D:yz P:x P:x P:y P:z P:z P:y S S D:yz P:x -6.667 -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -23.958 -23.958 2.409 -1.381 1.00 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 0.00 0.00 1 2 3 3 3 2 2 2 3 1 1 Tc O O O O O O O O Tc Tc -8.488 1.00 15 A 30.82 15.06 14.41 13.98 13.69 9.80 2 1 1 1 1 2 D:z2 P:z P:y P:y P:z D:x2-y2 -6.667 -9.027 -9.027 -9.027 -9.027 -6.667 1.00 1.33 1.33 1.33 1.33 1.00 1 2 3 2 3 1 Tc O O O O Tc -8.415 1.00 16 A 31.93 27.43 26.21 2.65 2.64 2.34 1.54 1.28 1.27 1.04 2 1 1 1 1 4 2 2 2 3 D:xy P:z P:z P:y P:y P:z D:x2-y2 S S D:xy -6.667 -9.027 -9.027 -9.027 -9.027 -1.381 -6.667 -23.958 -23.958 2.409 1.00 1.33 1.33 1.33 1.33 0.00 1.00 2.00 2.00 0.00 1 3 2 2 3 1 1 2 3 1 Tc O O O O Tc Tc O O Tc -8.414 1.00 14 B 33.11 27.41 25.77 2.70 2.61 2.32 1.51 1.28 1.26 1.07 2 1 1 1 1 4 1 2 2 3 D:xz P:y P:y P:z P:z P:y P:x S S D:xz -6.667 -9.027 -9.027 -9.027 -9.027 -1.381 -9.027 -23.958 -23.958 2.409 1.00 1.33 1.33 1.33 1.33 0.00 1.33 2.00 2.00 0.00 1 3 2 3 2 1 2 3 2 1 Tc O O O O Tc O O O Tc -7.819 1.00 17 A 30.48 28.76 25.21 8.86 1.87 1.11 1 1 2 2 1 2 P:x P:x D:x2-y2 D:z2 P:y D:xy -9.027 -9.027 -6.667 -6.667 -9.027 -6.667 1.33 1.33 1.00 1.00 1.33 1.00 3 2 1 1 2 1 O O Tc Tc O Tc -6.949 1.00 18 A 23.13 21.57 21.34 19.57 5.69 -3.34 2.05 1.23 1.13 1.03 1 1 1 1 1 5 1 7 2 6 P:y P:z P:z P:y P:x S P:x S D:x2-y2 S -9.027 -9.027 -9.027 -9.027 -9.027 -5.041 -9.027 5.218 -6.667 0.330 1.33 1.33 1.33 1.33 1.33 2.00 1.33 0.00 1.00 0.00 3 3 2 2 2 1 3 1 1 1 O O O O O Tc O Tc Tc Tc -6.144 1.00 15 B 26.42 26.35 19.47 16.00 6.25 2.61 -1.25 1.04 1 1 1 1 1 1 4 3 P:z P:z P:x P:x P:y P:y P:y D:xz -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -1.381 2.409 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.00 2 3 3 2 2 3 1 1 O O O O O O Tc Tc -6.144 1.00 19 A 30.72 22.37 21.83 13.54 4.36 4.28 -1.26 1.01 1 1 1 1 1 1 4 3 P:y P:x P:y P:x P:z P:z P:z D:xy -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -1.381 2.409 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.00 3 2 2 3 2 3 1 1 O O O O O O Tc Tc -6.008 1.00 16 B 21.14 18.35 18.17 15.24 14.30 8.47 -1.44 1.35 1 1 1 1 1 1 4 3 P:y P:z P:z P:y P:x P:x P:x D:yz -9.027 -9.027 -9.027 -9.027 -9.027 -9.027 -1.381 2.409 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.00 2 2 3 3 3 2 1 1 O O O O O O Tc Tc -5.377 1.00 17 B 26.09 24.65 24.49 23.93 1 1 1 1 P:z P:y P:y P:z -9.027 -9.027 -9.027 -9.027 1.33 1.33 1.33 1.33 2 2 3 3 O O O O -5.325 1.00 18 B 30.61 29.39 19.90 17.65 1.75 1 1 1 1 1 P:x P:x P:z P:z P:y -9.027 -9.027 -9.027 -9.027 -9.027 1.33 1.33 1.33 1.33 1.33 2 3 3 2 3 O O O O O -5.324 1.00 20 A 35.29 25.46 23.70 14.03 1.33 1 1 1 1 1 P:x P:x P:y P:y F:z -9.027 -9.027 -9.027 -9.027 6.652 1.33 1.33 1.33 1.33 0.00 3 2 2 3 1 O O O O Tc -1.510 0.00 21 A 38.31 12.32 10.44 10.37 10.30 10.29 4.47 1.44 2 2 1 1 1 1 3 3 D:z2 D:x2-y2 P:z P:z P:y P:y D:z2 D:x2-y2 -6.667 -6.667 -9.027 -9.027 -9.027 -9.027 2.409 2.409 1.00 1.00 1.33 1.33 1.33 1.33 0.00 0.00 1 1 3 2 2 3 1 1 Tc Tc O O O O Tc Tc -1.163 0.00 22 A 38.80 16.15 13.98 13.59 4.08 3.09 1.92 1.90 1.88 1.71 1.30 2 1 1 2 5 1 3 1 1 2 6 D:x2-y2 P:x P:x D:z2 S P:y D:x2-y2 P:z P:z D:xy S -6.667 -9.027 -9.027 -6.667 -5.041 -9.027 2.409 -9.027 -9.027 -6.667 0.330 1.00 1.33 1.33 1.00 2.00 1.33 0.00 1.33 1.33 1.00 0.00 1 3 2 1 1 2 1 3 2 1 1 Tc O O Tc Tc O Tc O O Tc Tc -0.362 0.00 23 A 71.24 71.08 -28.55 -28.39 3.82 3.79 2.08 1.47 1.15 1.13 5 6 3 3 4 4 2 7 2 2 S S S S S S D:x2-y2 S S S -5.041 0.330 0.432 0.432 12.830 12.830 -6.667 5.218 -23.958 -23.958 2.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 2.00 1 1 3 2 3 2 1 1 3 2 Tc Tc O O O O Tc Tc O O -0.039 0.00 19 B 55.01 18.73 17.82 1.88 1.86 -1.71 1.30 1.29 -1.22 -1.17 1.08 1.07 2 1 1 1 1 4 2 2 3 3 2 2 D:xz P:y P:y P:z P:z D:xz S S S S P:z P:z -6.667 -9.027 -9.027 -9.027 -9.027 14.085 -23.958 -23.958 0.432 0.432 5.456 5.456 1.00 1.33 1.33 1.33 1.33 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1 3 2 3 2 1 2 3 2 3 3 2 Tc O O O O Tc O O O O O O -0.035 0.00 24 A 53.32 18.50 18.40 2.30 2.02 1.71 -1.67 1.30 1.29 1.26 -1.22 -1.18 1.14 2 1 1 2 1 1 4 2 2 2 3 3 1 D:xy P:z P:z D:x2-y2 P:y P:y D:xy S S P:y S S F:z3 -6.667 -9.027 -9.027 -6.667 -9.027 -9.027 14.085 -23.958 -23.958 5.456 0.432 0.432 6.652 1.00 1.33 1.33 1.00 1.33 1.33 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1 2 3 1 3 2 1 2 3 3 2 3 1 Tc O O Tc O O Tc O O O O O Tc 0.585 0.00 20 B 56.33 16.87 14.64 -4.55 3.79 -3.30 -3.17 3.14 3.02 2.47 2.44 2.37 -1.92 -1.90 1.80 1.79 1.40 1.17 1.16 2 1 1 4 3 3 3 4 1 2 2 5 4 4 1 1 2 2 2 D:yz P:x P:x D:yz D:yz S S P:x P:y S S P:x S S P:z P:z P:y P:z P:z -6.667 -9.027 -9.027 14.085 2.409 0.432 0.432 -1.381 -9.027 -23.958 -23.958 4.716 12.830 12.830 -9.027 -9.027 5.456 5.456 5.456 1.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 1.33 2.00 2.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 1 2 3 1 1 2 3 1 3 2 3 1 2 3 3 2 3 2 3 Tc O O Tc Tc O O Tc O O O Tc O O O O O O O 1.239 0.00 21 B 253.70 -84.73 -80.54 -15.85 15.22 12.98 10.56 -6.08 -4.70 -3.42 3.39 -3.25 -2.19 -2.06 1.99 1.94 1.65 -1.61 1.53 1.42 -1.09 4 3 3 3 5 2 2 2 2 2 4 2 4 4 1 4 2 2 2 1 3 P:x S S D:yz P:x P:x P:x D:yz P:y P:z P:y P:z S S P:x D:yz S P:y S P:x P:x -1.381 0.432 0.432 2.409 4.716 5.456 5.456 -6.667 5.456 5.456 -1.381 5.456 12.830 12.830 -9.027 14.085 -23.958 5.456 -23.958 -9.027 45.155 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 2.00 0.00 2.00 1.33 0.00 1 3 2 1 1 2 3 1 2 3 1 2 3 2 3 1 3 3 2 2 2 Tc O O Tc Tc O O Tc O O Tc O O O O Tc O O O O O 1.273 0.00 25 A 222.14 -69.26 -69.10 13.65 9.76 9.74 -7.44 -3.34 -2.92 -2.50 -2.46 2.34 2.34 -2.30 -2.04 -1.85 4 3 3 5 2 2 3 2 2 4 4 2 2 2 2 2 P:z S S P:z P:z P:z D:xy P:y P:x S S S S P:y D:xy P:x -1.381 0.432 0.432 4.716 5.456 5.456 2.409 5.456 5.456 12.830 12.830 -23.958 -23.958 5.456 -6.667 5.456 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 1.00 0.00 1 3 2 1 3 2 1 3 2 2 3 3 2 2 1 3 Tc O O Tc O O Tc O O O O O O O Tc O 1.273 0.00 22 B 218.89 -71.20 -66.93 13.45 10.64 8.50 -7.67 -3.65 3.03 -2.90 -2.74 -2.53 -2.41 2.39 2.29 -2.11 1.13 4 3 3 5 2 2 3 2 4 2 2 4 4 2 2 2 1 P:y S S P:y P:y P:y D:xz P:x P:x P:z P:z S S S S D:xz P:y -1.381 0.432 0.432 4.716 5.456 5.456 2.409 5.456 -1.381 5.456 5.456 12.830 12.830 -23.958 -23.958 -6.667 -9.027 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 1.00 1.33 1 2 3 1 3 2 1 3 1 2 3 2 3 2 3 1 2 Tc O O Tc O O Tc O Tc O O O O O O Tc O 1 2 4 .5 0 6 S 0.330 0.00 1 Tc 2.547 0.00 23 B 134.50 3 S 0.432 0.00 2 O 2.547 0.00 27 A 129.04 121.17 3 3 S S 0.432 0.432 0.00 0.00 3 2 O O 1 5 5 .0 5 3 S 0.432 0.00 3 O 3.175 0.00 28 A 66.30 -53.83 44.23 44.10 23.00 -17.36 -15.51 -15.46 -14.16 -13.27 9.40 8.99 8.99 8.91 5.32 -2.97 2.88 2.44 -2.16 -2.15 2.01 1.98 1.70 1.70 1.45 1.37 3 5 3 3 3 2 2 2 7 2 2 4 4 6 2 1 3 8 2 2 1 2 1 1 4 1 D:x2-y2 S S S D:z2 P:y P:z P:z S P:y P:x S S S P:x F:xyz D:xy S S S P:y D:x2-y2 P:z P:z D:x2-y2 P:y 2.409 -5.041 0.432 0.432 2.409 5.456 5.456 5.456 5.218 5.456 5.456 12.830 12.830 0.330 5.456 6.652 2.409 20.665 -23.958 -23.958 -9.027 -6.667 -9.027 -9.027 14.085 -9.027 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 1.33 1.00 1.33 1.33 0.00 1.33 1 1 3 2 1 2 3 2 1 3 2 2 3 1 3 1 1 1 3 2 2 1 3 2 1 3 Tc Tc O O Tc O O O Tc O O O O Tc O Tc Tc Tc O O O Tc O O Tc O 3.210 0.00 29 A 110.28 35.08 -15.62 -15.53 -15.47 -15.44 6.22 -2.63 2.44 2.43 2.43 2.42 1.98 1.44 3 3 2 2 2 2 2 4 1 1 1 1 2 3 D:z2 D:x2-y2 P:z P:y P:y P:z D:z2 D:z2 P:z P:z P:y P:y D:x2-y2 D:xy 2.409 2.409 5.456 5.456 5.456 5.456 -6.667 14.085 -9.027 -9.027 -9.027 -9.027 -6.667 2.409 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.33 1.33 1.33 1.33 1.00 0.00 1 1 3 3 2 2 1 1 3 2 3 2 1 1 Tc Tc O O O O Tc Tc O O O O Tc Tc 3.805 0.00 30 A 219.64 -76.38 68.83 68.66 -66.85 -59.80 -44.74 -30.92 24.37 -23.30 -23.19 19.46 -15.82 10.79 10.71 -9.63 -9.62 6.62 5.24 -4.93 4.29 3.69 -2.90 2.83 2.57 2.43 2.25 2.20 2.13 2.04 1.68 1.56 1.40 -1.27 1.24 -1.21 -1.20 5 6 3 3 1 2 2 2 8 2 2 3 2 4 4 2 2 3 1 7 1 1 1 1 1 2 1 4 3 1 1 3 2 4 3 5 5 S S S S F:xyz P:x P:x P:y S P:z P:z D:x2-y2 P:y S S S S D:z2 P:x S P:x D:yz F:z D:xz D:yz D:x2-y2 D:xy S P:x D:xy D:xz P:x F:xyz D:x2-y2 P:y S S -5.041 0.330 0.432 0.432 6.652 5.456 5.456 5.456 20.665 5.456 5.456 2.409 5.456 12.830 12.830 -23.958 -23.958 2.409 -9.027 5.218 -9.027 14.319 6.652 14.319 14.319 -6.667 14.319 -73.339 45.155 14.319 14.319 45.155 25.027 14.085 45.155 68.278 68.278 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 1.33 0.00 1.33 0.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 1 2 3 1 2 3 3 1 2 3 1 2 3 2 2 3 1 2 1 3 3 1 2 2 1 3 1 2 2 3 3 1 1 3 3 2 Tc Tc O O Tc O O O Tc O O Tc O O O O O Tc O Tc O O Tc O O Tc O Tc O O O O Tc Tc O O O