AMS 2021.106 r99350 2021-12-03 2023-06-07T14:52:38.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 2878.181505 AuxInfo=1/0/N:14,15,16,17,1;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;2;3;4;5;6;7;8;9;10;11;12;13/E:(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:53P4WWWWWWWWWWWWO1O1O1O1OOOOOOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;;s1;s1;s1;s1;s9s11;s6s13;s8s10;s7s12;s3s13;s5s12;s4s10;s2s11;s4s8;s2s9;s5s7;s3s6;s6s12;s9s10;s7s13;s8s11;s2s12;s4s13;s5s11;s3s10;s3s9;s5s8;s2s6;s4s7;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; VWN Restricted Restricted DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms P 0.0 0.0 0.0 W 2.543773 2.543773 0.090935 W -2.543773 2.543773 -0.090935 W -2.543773 -2.543773 0.090935 W 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T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 -16.30766158 -443.754286 -3 GEOMETRY CONVERGED T2 A1 T2 T1 E A1 T2 T2 E T1 T2 A1 E T1 T2 T1 A2 T2 E T1 A1 T2 A1 T2 T2 T1 E E T2 T1 A1 T1 T2 A1 E T2 T2 A1 T2 A2 T1 T1 E T2 A1 T2 E T2 A1 T2 T1 T2 T1 E T2 T1 T2 E A1 E T1 T2 T2 A2 T1 E T1 E A2 T2 A1 T1 A1 T1 T2 T2 T2 E T2 T1 T2 E T1 A1 T2 T1 E E T1 T2 A2 T1 T2 T1 E T2 A1 E T2 T1 T2 A1 A1 T2 A1 T1 T2 E T2 T2 E E T1 T2 A1 T1 T1 T2 T2 A1 T2 A2 A1 T1 T2 E A1 E T2 T1 T2 E T2 A1 T1 A2 T1 A1 T2 E T2 T2 E T2 T1 T1 T2 E T1 A1 T2 T2 T1 A2 E T1 T2 E E T1 A2 T2 T1 A1 E T2 A1 T1 T2 E A1 T2 A1 T2 E A1 T1 T2 T2 T2 T1 T2 T2 A1 E T2 T1 T1 T2 E T1 A1 T2 T2 E A1 A2 T2 E T1 T1 T2 E T1 T1 A1 T2 E T2 T1 T2 E T1 E T2 T1 A1 E T2 T2 T1 T2 A2 T1 A1 T2 T2 A2 T2 E E T1 A1 T1 T2 T2 T1 E A2 T2 T1 A1 E T2 E T1 T1 T2 T1 A1 E T1 T2 A2 T2 T2 T1 E T2 T1 E T2 A1 T2 T1 T1 A2 E E T1 T2 A1 T2 T1 E T2 A1 T1 T1 T2 T2 E A2 T1 E T2 T1 E A1 T2 T1 A2 T2 E T1 T2 T1 A1 T2 A2 T2 E A1 T1 T2 T1 T2 T2 E T1 T2 E A1 T2 A2 E T1 A1 T2 T1 T1 T2 E T1 T2 E A1 T2 T1 E T2 A2 T2 T2 T1 E T1 T2 E A1 T1 A1 T2 T2 E T1 T1 T2 A2 E T2 T2 A1 T1 T1 T2 A1 E E T2 A1 T1 T2 T2 A1 A1 T2 T1 E T2 E T2 A1 T2 A1 T1 T2 A1 T2 T1 E T1 T2 T2 A2 E T2 A1 A1 E T1 T2 T2 T1 E E T2 T1 E T2 A1 T1 T1 T2 T1 T2 T1 A2 E T2 A1 T2 E T1 T2 E T1 T2 A1 E T2 T1 E T2 T1 T2 A2 T1 T2 T1 A1 A2 T2 E T1 T2 A1 E T2 E T2 T1 T2 T1 A1 T1 T2 E T2 A1 T2 A1 A1 T2 T2 E T1 1 1 2 1 1 2 3 4 2 2 5 3 3 3 6 4 1 7 4 5 4 8 5 9 10 6 5 6 11 7 6 8 12 7 7 13 14 8 15 2 9 10 8 16 9 17 9 18 10 19 11 20 12 10 21 13 22 11 11 12 14 23 24 3 15 13 16 14 4 25 12 17 13 18 26 27 28 15 29 19 30 16 20 14 31 21 17 18 22 32 5 23 33 24 19 34 15 20 35 25 36 16 17 37 18 26 38 21 39 40 22 23 27 41 19 28 29 42 43 20 44 6 21 30 45 24 22 25 46 31 47 26 48 23 32 7 33 24 49 27 50 51 28 52 34 35 53 29 36 25 54 55 37 8 30 38 56 31 32 39 9 57 40 26 33 58 27 41 59 34 28 60 29 61 35 30 42 62 63 64 43 65 66 31 36 67 44 45 68 37 46 32 69 70 38 33 10 71 39 47 48 72 40 49 50 34 73 41 74 51 75 42 52 43 76 53 35 44 77 78 54 79 11 55 36 80 81 12 82 45 46 56 37 57 83 84 58 47 13 85 59 38 48 86 49 60 61 87 62 39 50 63 88 14 89 90 64 51 91 65 52 92 40 93 66 67 15 53 54 68 94 41 95 69 55 96 42 70 71 97 98 56 16 72 57 99 73 58 43 100 74 17 101 59 75 102 76 44 103 18 104 60 45 77 105 78 106 107 61 79 108 62 46 109 19 63 80 47 110 81 82 111 64 83 112 65 48 113 84 66 114 20 115 116 85 67 86 117 68 49 87 50 118 119 69 88 89 120 21 70 121 122 51 90 91 123 52 71 72 124 53 92 125 126 54 55 127 93 73 128 74 129 56 130 57 94 131 58 132 95 75 96 133 134 22 76 135 59 60 77 97 136 137 98 78 79 138 99 80 139 61 100 101 140 102 141 103 23 81 142 62 143 82 104 144 83 105 145 63 84 146 106 85 147 107 148 24 108 149 109 64 25 150 86 110 151 65 87 152 88 153 111 154 112 66 113 155 89 156 67 157 68 69 158 159 90 114 6.00 2.00 6.00 6.00 4.00 2.00 6.00 6.00 4.00 6.00 6.00 2.00 4.00 6.00 6.00 6.00 2.00 6.00 4.00 6.00 2.00 6.00 2.00 6.00 6.00 6.00 4.00 4.00 6.00 6.00 2.00 6.00 6.00 2.00 4.00 6.00 6.00 2.00 6.00 2.00 6.00 6.00 4.00 6.00 2.00 6.00 4.00 6.00 2.00 6.00 6.00 6.00 6.00 4.00 6.00 6.00 6.00 4.00 2.00 4.00 6.00 6.00 6.00 2.00 6.00 4.00 6.00 4.00 2.00 6.00 2.00 6.00 2.00 6.00 6.00 6.00 6.00 4.00 6.00 6.00 6.00 4.00 6.00 2.00 6.00 6.00 4.00 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -74.1196 -74.1196 -74.1180 -74.1177 -74.1176 -38.9205 -38.9170 -38.8956 -38.8907 -38.8874 -38.8193 -38.8138 -38.8016 -38.7998 -38.7858 -38.7619 -38.7447 -38.7410 -38.7323 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23.93 21.12 15.82 8.13 6.75 6.20 3.96 2.55 2.24 1.96 1.41 1.34 1.04 1 1 1 1 1 1 1 1 1 1 1 1 3 P:z P:x P:y P:y P:x P:y P:y D:z2 D:xz D:yz D:xy P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 20.489 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.00 42 30 46 22 18 34 18 6 2 2 2 30 2 O O O O O O O W W W W O W -2.443 2.00 16 T1:2 23.93 21.12 15.82 8.13 6.75 6.20 3.96 2.55 2.24 1.96 1.41 1.34 1.04 1 1 1 1 1 1 1 1 1 1 1 1 3 P:z P:y P:x P:x P:y P:x P:x D:z2 D:yz D:xz D:xy P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 20.489 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.00 42 30 50 26 18 38 18 10 2 2 2 30 2 O O O O O O O W W W W O W -2.443 2.00 16 T1:3 23.93 21.12 15.82 8.13 6.75 6.20 3.96 2.55 2.24 1.96 1.41 1.34 1.04 1 1 1 1 1 1 1 1 1 1 1 1 3 P:x P:z P:x P:x P:z P:x P:y D:x2-y2 D:xz D:xy D:yz P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 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2 2 2 2 O O O W W W W -2.329 2.00 25 T2:1 39.23 26.18 12.71 3.19 1.94 1.79 1.66 1.22 1.20 1.18 1.18 1.04 1 1 1 1 1 1 1 1 1 2 1 1 P:x P:x P:x P:y D:yz D:x2-y2 D:xy P:y D:xy D:xy S P:z -9.204 -9.204 -9.204 -9.204 10.272 -4.627 -4.627 -9.204 -4.627 3.974 -24.141 -9.204 1.33 1.33 1.33 1.33 0.00 0.80 0.80 1.33 0.80 0.00 2.00 1.33 42 14 46 42 1 2 6 46 2 2 42 18 O O O O P W W O W W O O -2.329 2.00 25 T2:2 39.23 26.18 12.71 3.19 1.94 1.79 1.66 1.22 1.20 1.18 1.18 1.04 1 1 1 1 1 1 1 1 1 2 1 1 P:y P:y P:y P:x D:xz D:x2-y2 D:xy P:x D:xy D:xy S P:z -9.204 -9.204 -9.204 -9.204 10.272 -4.627 -4.627 -9.204 -4.627 3.974 -24.141 -9.204 1.33 1.33 1.33 1.33 0.00 0.80 0.80 1.33 0.80 0.00 2.00 1.33 42 14 50 42 1 2 10 50 2 2 42 18 O O O O P W W O W W O O -2.329 2.00 25 T2:3 39.23 26.18 12.71 3.19 1.94 1.79 1.66 1.22 1.20 1.18 1.18 1.04 1 1 1 1 1 1 1 1 1 2 1 1 P:z P:z P:z P:y D:xy D:z2 D:xz P:x D:yz D:yz S P:x -9.204 -9.204 -9.204 -9.204 10.272 -4.627 -4.627 -9.204 -4.627 3.974 -24.141 -9.204 1.33 1.33 1.33 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10.30 7.83 5.05 3.71 3.47 1.31 1 1 1 1 1 1 1 1 1 1 P:z D:z2 P:x P:y P:z D:yz P:x P:x P:y P:x -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 22 6 22 34 34 6 30 34 22 46 O W O O O W O O O O -1.954 2.00 13 A1 36.94 23.98 15.11 14.35 4.14 2.74 1 1 1 1 1 2 P:x P:z P:z P:x P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -0.653 1.33 1.33 1.33 1.33 1.33 0.00 30 18 42 18 30 2 O O O O O W -1.638 2.00 18 T1:1 39.19 37.34 8.07 4.09 2.90 1.72 1.54 1.23 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:y P:x P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 42 30 18 46 18 22 30 O O O O O O O O -1.638 2.00 18 T1:2 39.19 37.34 8.07 4.09 2.90 1.72 1.54 1.23 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:x P:y P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 42 30 18 50 18 26 30 O O O O O O O O -1.638 2.00 18 T1:3 39.19 37.34 8.07 4.09 2.90 1.72 1.54 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W O O W 4.599 0.00 35 T2:2 30.11 12.93 11.60 6.89 5.95 3.65 3.39 3.33 3.26 2.87 2.46 2.20 1.84 1.33 1 1 1 1 1 1 1 2 1 1 1 1 1 2 D:yz P:z D:xz P:z D:xy P:y D:xy D:yz P:y D:z2 D:x2-y2 P:x P:x P:x -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 3.974 -9.204 -4.627 -4.627 -9.204 -9.204 -0.653 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.00 1.33 0.80 0.80 1.33 1.33 0.00 2 42 2 18 10 38 2 2 26 10 2 38 50 10 W O W O W O W W O W W O O W 4.599 0.00 35 T2:3 30.11 12.93 11.60 6.89 5.95 3.65 3.39 3.33 3.26 2.87 2.46 2.20 1.84 1.33 1 1 1 1 1 1 1 2 1 1 1 1 1 2 D:xz P:x D:xy P:x D:xz P:z D:yz D:xz P:z D:z2 D:z2 P:x P:x P:x -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 3.974 -9.204 -4.627 -4.627 -9.204 -9.204 -0.653 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.00 1.33 0.80 0.80 1.33 1.33 0.00 6 46 6 22 2 30 6 6 18 2 6 30 42 2 W O W O W O W W O W W O O W 4.686 0.00 25 T1:1 36.55 11.23 10.64 7.71 7.28 6.65 5.67 3.61 2.84 2.77 1.16 1 1 1 1 1 1 1 2 2 1 1 D:z2 D:xz P:y D:yz P:z P:z P:z D:z2 D:yz P:x P:y -4.627 -4.627 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P:z D:z2 P:x P:x P:z P:z P:x D:xz D:xy P:x S -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 3.974 -9.204 -9.204 -9.204 -9.204 -9.204 3.974 3.974 -9.204 -24.141 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 1.33 0.00 0.00 1.33 2.00 6 2 6 18 34 46 42 6 46 22 34 46 42 2 6 18 18 W W W O O O O W O O O O O W W O O 5.068 0.00 16 A1 41.96 11.78 10.80 9.68 7.26 4.78 3.90 3.00 1.66 1.44 1.42 1.29 1 1 1 1 1 1 2 1 1 2 1 1 D:xz P:z P:x D:z2 P:z D:xy D:xz P:z P:x D:xy S P:x -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 3.974 -9.204 -9.204 3.974 -14.129 -9.204 0.80 1.33 1.33 0.80 1.33 0.80 0.00 1.33 1.33 0.00 2.00 1.33 2 18 30 2 42 2 2 30 42 2 1 18 W O O W O W W O O W P O 5.701 0.00 17 A1 27.85 20.59 10.60 8.48 7.06 5.49 4.96 3.59 -3.45 3.34 2.81 2.37 2.06 1.61 -1.59 1.59 -1.34 1 1 1 1 2 1 1 1 2 3 1 2 2 1 2 1 2 D:z2 D:xy P:x P:x P:x S P:z P:z S S S S S D:xz P:z P:z P:x -4.627 -4.627 -9.204 -9.204 -0.653 -14.129 -9.204 -9.204 24.443 1.301 -24.141 3.299 -5.836 -4.627 9.644 -9.204 9.644 0.80 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O W W W O O P 6.509 0.00 26 T1:1 31.57 17.45 7.26 6.25 4.71 4.14 4.06 2.64 2.58 2.47 2.39 2.23 1.39 1.29 -1.20 1.10 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 3 D:xy D:xy D:z2 P:y P:y P:y P:y P:y S P:x S P:y P:x S S P:y -4.627 -4.627 -4.627 -9.204 -0.653 -9.204 -9.204 -9.204 -24.141 -9.204 -24.141 -9.204 -9.204 -5.836 24.443 20.489 0.80 0.80 0.80 1.33 0.00 1.33 1.33 1.33 2.00 1.33 2.00 1.33 1.33 2.00 0.00 0.00 6 2 2 42 2 18 34 14 30 42 18 22 30 2 30 2 W W W O W O O O O O O O O W O W 6.509 0.00 26 T1:2 31.57 17.45 7.26 6.25 4.71 4.14 4.06 2.64 2.58 2.47 2.39 2.23 1.39 1.29 -1.20 1.10 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 3 D:xy D:xy D:z2 P:x P:x P:x P:x P:x S P:y S P:x P:y S S P:x -4.627 -4.627 -4.627 -9.204 -0.653 -9.204 -9.204 -9.204 -24.141 -9.204 -24.141 -9.204 -9.204 -5.836 24.443 20.489 0.80 0.80 0.80 1.33 0.00 1.33 1.33 1.33 2.00 1.33 2.00 1.33 1.33 2.00 0.00 0.00 10 2 2 42 2 18 38 14 30 42 18 26 30 2 30 2 W W W O W O O O O O O O O W O W 6.509 0.00 26 T1:3 31.57 17.45 7.26 6.25 4.71 4.14 4.06 2.64 2.58 2.47 2.39 2.23 1.39 1.29 -1.20 1.10 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 3 D:xz D:yz D:z2 P:y P:y P:y P:x P:x S P:z S P:x P:z S S P:y -4.627 -4.627 -4.627 -9.204 -0.653 -9.204 -9.204 -9.204 -24.141 -9.204 -24.141 -9.204 -9.204 -5.836 24.443 20.489 0.80 0.80 0.80 1.33 0.00 1.33 1.33 1.33 2.00 1.33 2.00 1.33 1.33 2.00 0.00 0.00 2 6 6 46 6 22 30 14 34 46 22 18 34 6 34 6 W W W O W O O O O O O O O W O W 6.521 0.00 38 T2:1 30.98 13.24 9.13 7.96 6.43 5.78 4.85 3.60 3.59 1.63 1.56 1.53 -1.43 1.40 1.19 1.15 1.09 -1.09 1 1 1 1 1 1 2 1 2 1 3 1 2 1 1 1 1 2 D:xy D:z2 D:xz P:x P:x P:y P:x P:x P:y S S S P:x P:x D:xy P:x P:y S -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -0.653 -9.204 -0.653 -24.141 1.301 -24.141 9.644 -9.204 -4.627 -9.204 -9.204 24.443 0.80 0.80 0.80 1.33 1.33 1.33 0.00 1.33 0.00 2.00 0.00 2.00 0.00 1.33 0.80 1.33 1.33 0.00 2 2 2 42 18 42 2 14 2 34 2 14 14 22 6 30 22 14 W W W O O O W O W O W O O O W O O O 6.521 0.00 38 T2:2 30.98 13.24 9.13 7.96 6.43 5.78 4.85 3.60 3.59 1.63 1.56 1.53 -1.43 1.40 1.19 1.15 1.09 -1.09 1 1 1 1 1 1 2 1 2 1 3 1 2 1 1 1 1 2 D:xy D:z2 D:yz P:y P:y P:x P:y P:y P:x S S S P:y P:y D:xy P:y P:x S -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -0.653 -9.204 -0.653 -24.141 1.301 -24.141 9.644 -9.204 -4.627 -9.204 -9.204 24.443 0.80 0.80 0.80 1.33 1.33 1.33 0.00 1.33 0.00 2.00 0.00 2.00 0.00 1.33 0.80 1.33 1.33 0.00 2 2 2 42 18 42 2 14 2 38 2 14 14 26 10 30 26 14 W W W O O O W O W O W O O O W O O O 6.521 0.00 38 T2:3 30.98 13.24 9.13 7.96 6.43 5.78 4.85 3.60 3.59 1.63 1.56 1.53 -1.43 1.40 1.19 1.15 1.09 -1.09 1 1 1 1 1 1 2 1 2 1 3 1 2 1 1 1 1 2 D:yz D:z2 D:xz P:z P:z P:y P:z P:z P:y S S S P:z P:z D:xz P:z P:x S -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -0.653 -9.204 -0.653 -24.141 1.301 -24.141 9.644 -9.204 -4.627 -9.204 -9.204 24.443 0.80 0.80 0.80 1.33 1.33 1.33 0.00 1.33 0.00 2.00 0.00 2.00 0.00 1.33 0.80 1.33 1.33 0.00 6 6 6 46 22 46 6 14 6 30 6 14 14 18 2 34 18 14 W W W O O O W O W O W O O O W O O O 6.724 0.00 21 E:1 60.78 12.98 6.02 3.61 3.47 3.31 2.25 -2.24 2.02 1.94 1.60 1.55 -1.48 -1.32 -1.24 1.17 1 1 1 1 1 1 2 2 1 2 1 1 2 2 2 1 D:xy P:y P:y S D:xy S D:xy P:y P:z P:x D:z2 P:x P:z S S P:z -4.627 -9.204 -9.204 -24.141 -4.627 -24.141 3.974 9.644 -9.204 -0.653 -4.627 -9.204 -0.653 24.443 24.443 -9.204 0.80 1.33 1.33 2.00 0.80 2.00 0.00 0.00 1.33 0.00 0.80 1.33 0.00 0.00 0.00 1.33 6 22 34 30 2 18 6 22 30 2 6 42 2 30 18 18 W O O O W O W O O W W O W O O O 6.724 0.00 21 E:2 60.78 12.98 6.02 3.61 3.47 3.31 2.25 -2.24 2.02 1.94 1.60 1.55 -1.48 -1.32 -1.24 1.17 1 1 1 1 1 1 2 2 1 2 1 1 2 2 2 1 D:xz P:x P:x S D:yz S D:xz P:x P:x P:y D:x2-y2 P:y P:x S S P:x -4.627 -9.204 -9.204 -24.141 -4.627 -24.141 3.974 9.644 -9.204 -0.653 -4.627 -9.204 -0.653 24.443 24.443 -9.204 0.80 1.33 1.33 2.00 0.80 2.00 0.00 0.00 1.33 0.00 0.80 1.33 0.00 0.00 0.00 1.33 2 18 30 34 6 22 2 18 34 6 2 46 6 34 22 22 W O O O W O W O O W W O W O O O 6.926 0.00 39 T2:1 71.50 54.74 -13.03 -3.45 -3.26 -2.71 -2.57 -2.19 -1.10 3 2 2 1 2 2 2 2 4 S S P:x P:x P:x P:x S D:xy S 1.301 -5.836 2.319 -5.576 -0.653 -0.653 24.443 3.974 15.125 0.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2 2 1 1 2 6 42 2 2 W W P P W W O W W 6.926 0.00 39 T2:2 71.50 54.74 -13.03 -3.45 -3.26 -2.71 -2.57 -2.19 -1.10 3 2 2 1 2 2 2 2 4 S S P:y P:y P:y P:y S D:xy S 1.301 -5.836 2.319 -5.576 -0.653 -0.653 24.443 3.974 15.125 0.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2 2 1 1 2 10 42 2 2 W W P P W W O W W 6.926 0.00 39 T2:3 71.50 54.74 -13.03 -3.45 -3.26 -2.71 -2.57 -2.19 -1.10 3 2 2 1 2 2 2 2 4 S S P:z P:z P:z P:z S D:yz S 1.301 -5.836 2.319 -5.576 -0.653 -0.653 24.443 3.974 15.125 0.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 6 6 1 1 6 2 46 6 6 W W P P W W O W W 7.102 0.00 40 T2:1 35.00 18.87 14.38 6.67 5.20 4.71 -2.94 2.62 2.24 2.20 -2.13 1.99 1.75 1.50 1.47 1.35 -1.23 -1.10 1.08 2 3 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 2 S S D:yz D:yz P:y P:x S D:z2 D:xy D:xz P:z P:x S P:y D:z2 D:xy D:xz P:y P:y -5.836 1.301 -4.627 -4.627 -9.204 -5.576 24.443 -4.627 -4.627 -4.627 -0.653 -9.204 -24.141 -9.204 -4.627 -4.627 3.974 -0.653 9.644 2.00 0.00 0.80 0.80 1.33 1.00 0.00 0.80 0.80 0.80 0.00 1.33 2.00 1.33 0.80 0.80 0.00 0.00 0.00 6 6 6 2 46 1 46 6 2 2 2 30 46 30 2 6 2 6 18 W W W W O P O W W W W O O O W W W W O 7.102 0.00 40 T2:2 35.00 18.87 14.38 6.67 5.20 4.71 -2.94 2.62 2.24 2.20 -2.13 1.99 1.75 1.50 1.47 1.35 -1.23 -1.10 1.08 2 3 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 2 S S D:xz D:xz P:x P:y S D:z2 D:xy D:yz P:z P:y S P:x D:z2 D:xy D:yz P:x P:x -5.836 1.301 -4.627 -4.627 -9.204 -5.576 24.443 -4.627 -4.627 -4.627 -0.653 -9.204 -24.141 -9.204 -4.627 -4.627 3.974 -0.653 9.644 2.00 0.00 0.80 0.80 1.33 1.00 0.00 0.80 0.80 0.80 0.00 1.33 2.00 1.33 0.80 0.80 0.00 0.00 0.00 10 10 10 2 50 1 50 10 2 2 2 30 50 30 2 10 2 10 18 W W W W O P O W W W W O O O W W W W O 7.102 0.00 40 T2:3 35.00 18.87 14.38 6.67 5.20 4.71 -2.94 2.62 2.24 2.20 -2.13 1.99 1.75 1.50 1.47 1.35 -1.23 -1.10 1.08 2 3 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 2 S S D:xy D:xy P:x P:z S D:z2 D:yz D:xz P:x P:z S P:y D:z2 D:xz D:xz P:x P:y -5.836 1.301 -4.627 -4.627 -9.204 -5.576 24.443 -4.627 -4.627 -4.627 -0.653 -9.204 -24.141 -9.204 -4.627 -4.627 3.974 -0.653 9.644 2.00 0.00 0.80 0.80 1.33 1.00 0.00 0.80 0.80 0.80 0.00 1.33 2.00 1.33 0.80 0.80 0.00 0.00 0.00 2 2 2 6 42 1 42 2 6 6 6 34 42 34 6 2 6 2 22 W W W W O P O W W W W O O O W W W W O 7.223 0.00 22 E:1 31.97 14.17 10.02 9.06 7.32 4.70 4.67 4.25 3.63 2.34 1.91 1.59 -1.45 1.32 -1.11 1.08 1 1 2 1 1 1 1 3 2 1 1 3 2 1 2 1 D:xy P:x S D:z2 P:y D:xz D:xy S P:x P:x S P:x S D:z2 P:x D:xy -4.627 -9.204 -5.836 -4.627 -9.204 -4.627 -4.627 1.301 -0.653 -9.204 -24.141 20.489 24.443 10.272 9.644 28.861 0.80 1.33 2.00 0.80 1.33 0.80 0.80 0.00 0.00 1.33 2.00 0.00 0.00 0.00 0.00 0.00 2 42 2 2 34 2 6 2 2 14 42 2 42 1 14 14 W O W W O W W W W O O W O P O O 7.223 0.00 22 E:2 31.97 14.17 10.02 9.06 7.32 4.70 4.67 4.25 3.63 2.34 1.91 1.59 -1.45 1.32 -1.11 1.08 1 1 2 1 1 1 1 3 2 1 1 3 2 1 2 1 D:yz P:y S D:z2 P:x D:xy D:xz S P:y P:x S P:y S D:x2-y2 P:x D:xz -4.627 -9.204 -5.836 -4.627 -9.204 -4.627 -4.627 1.301 -0.653 -9.204 -24.141 20.489 24.443 10.272 9.644 28.861 0.80 1.33 2.00 0.80 1.33 0.80 0.80 0.00 0.00 1.33 2.00 0.00 0.00 0.00 0.00 0.00 6 46 6 6 30 6 2 6 6 14 46 6 46 1 14 14 W O W W O W W W W O O W O P O O