AMS 2021.106 r99350 2021-12-03 2023-06-08T00:25:39.000 GEOMETRY OPTIMIZATION DFT B3LYP == Not Default == 2351.346568 AuxInfo=1/0/N: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;1;2;3;4;5;6;7;8;9;10/rA:42WWWWWWWWWWO0O0OOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s1s5;s2s5;s1s6;s2s6;s3s7;s4s7;s3s8;s4s8;s5s9;s6s9;s7s10;s8s10;s5s7;s6s8;s1s9;s2s9;s3s10;s4s10;s1s3;s2s4;s1;s2;s3;s4;s9;s10;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms W 2.345892 0.0 1.909503 W -2.345892 0.0 1.909503 W 2.345892 0.0 -1.909503 W -2.345892 0.0 -1.909503 W 0.0 2.345892 1.909503 W 0.0 -2.345892 1.909503 W 0.0 2.345892 -1.909503 W 0.0 -2.345892 -1.909503 W 0.0 0.0 4.27859 W 0.0 0.0 -4.27859 O 0.0 0.0 1.934162 O 0.0 0.0 -1.934162 O 1.8755 1.8755 1.891218 O -1.8755 1.8755 1.891218 O 1.8755 -1.8755 1.891218 O -1.8755 -1.8755 1.891218 O 1.8755 1.8755 -1.891218 O -1.8755 1.8755 -1.891218 O 1.8755 -1.8755 -1.891218 O -1.8755 -1.8755 -1.891218 O 0.0 1.873195 3.812005 O 0.0 -1.873195 3.812005 O 0.0 1.873195 -3.812005 O 0.0 -1.873195 -3.812005 O 0.0 2.285599 0.0 O 0.0 -2.285599 0.0 O 1.873195 0.0 3.812005 O -1.873195 0.0 3.812005 O 1.873195 0.0 -3.812005 O -1.873195 0.0 -3.812005 O 2.285599 0.0 0.0 O -2.285599 0.0 0.0 O 4.061944 0.0 2.145018 O -4.061944 0.0 2.145018 O 4.061944 0.0 -2.145018 O -4.061944 0.0 -2.145018 O 0.0 0.0 6.01761 O 0.0 0.0 -6.01761 O 0.0 4.061944 2.145018 O 0.0 -4.061944 2.145018 O 0.0 4.061944 -2.145018 O 0.0 -4.061944 -2.145018 End Charge -4.0 BondOrders 1 11 1.0 1 13 1.0 1 15 1.0 1 27 1.0 1 31 1.0 1 33 1.0 2 11 1.0 2 14 1.0 2 16 1.0 2 28 1.0 2 32 1.0 2 34 1.0 3 12 1.0 3 17 1.0 3 19 1.0 3 29 1.0 3 31 1.0 3 35 1.0 4 12 1.0 4 18 1.0 4 20 1.0 4 30 1.0 4 32 1.0 4 36 1.0 5 11 1.0 5 13 1.0 5 14 1.0 5 21 1.0 5 25 1.0 5 39 1.0 6 11 1.0 6 15 1.0 6 16 1.0 6 22 1.0 6 26 1.0 6 40 1.0 7 12 1.0 7 17 1.0 7 18 1.0 7 23 1.0 7 25 1.0 7 41 1.0 8 12 1.0 8 19 1.0 8 20 1.0 8 24 1.0 8 26 1.0 8 42 1.0 9 11 1.0 9 21 1.0 9 22 1.0 9 27 1.0 9 28 1.0 9 37 1.0 10 12 1.0 10 23 1.0 10 24 1.0 10 29 1.0 10 30 1.0 10 38 1.0 End End Engine ADF Basis Type TZP Core None End XC Hybrid B3LYP End EndEngine D(4H) -4 SCF CONVERGED 2351.346568 AuxInfo=1/0/N: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;1;2;3;4;5;6;7;8;9;10/rA:42WWWWWWWWWWO0O0OOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s1s5;s2s5;s1s6;s2s6;s3s7;s4s7;s3s8;s4s8;s5s9;s6s9;s7s10;s8s10;s5s7;s6s8;s1s9;s2s9;s3s10;s4s10;s1s3;s2s4;s1;s2;s3;s4;s9;s10;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 24816.83306500 830.25714400 25826.61791110 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 W W W W W W W W W W O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 2.61807163 2.61807170 2.61807166 2.61807161 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W O W O O O O O O W O W O -1.423 2.00 33 B2.u 36.87 35.29 10.01 4.18 3.18 3.04 2.54 2.44 -2.07 1.61 1.35 1 1 3 1 4 2 1 3 5 3 4 P:y P:z D:x2-y2 P:z D:x2-y2 S P:x D:xz P:z D:z2 D:z2 -9.818 -9.818 -4.333 -9.818 4.567 -26.457 -9.818 -4.333 0.043 -4.333 4.567 1.33 1.33 0.80 1.33 0.00 2.00 1.33 0.80 0.00 0.80 0.00 21 25 9 33 9 21 33 1 1 1 1 O O W O W O O W W W W -1.362 2.00 48 A2.u 44.03 29.68 7.40 3.77 3.73 2.57 -2.48 2.06 1.86 1.50 1 1 1 3 3 2 5 4 1 1 P:y P:z P:z D:z2 D:xz S P:z D:z2 P:z P:z -9.818 -9.818 -9.818 -4.333 -4.333 -26.457 0.043 4.567 -9.818 -9.818 1.33 1.33 1.33 0.80 0.80 2.00 0.00 0.00 1.33 1.33 21 25 33 9 1 21 1 9 13 37 O O O W W O W W O O -1.087 2.00 55 E1.u:1 24.04 11.17 10.96 9.59 9.52 8.96 7.90 7.42 1.92 1.77 1.11 1.02 1 1 1 1 1 3 3 1 4 1 3 1 P:z P:x P:x P:x P:z D:z2 D:xy P:x D:z2 P:x D:x2-y2 P:x -9.818 -9.818 -9.818 -9.818 -9.818 -4.333 -4.333 -9.818 4.567 -9.818 -4.333 -9.818 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.00 1.33 0.80 1.33 27 33 27 39 33 1 5 13 1 37 1 31 O O 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69.42 25.75 2.53 -1.76 1.21 1.00 3 1 4 2 1 1 D:yz P:x D:yz P:x D:xz D:xz -4.333 -9.818 4.567 10.337 30.399 30.399 0.80 1.33 0.00 0.00 0.00 0.00 1 21 1 21 13 25 W O W O O O 7.075 0.00 61 E1.g:1 65.78 17.48 6.64 2.99 1.68 -1.07 1.07 3 1 1 4 3 2 5 D:yz P:z P:y D:yz D:yz P:z P:z -4.333 -9.818 -9.818 4.567 -4.333 10.337 0.043 0.80 1.33 1.33 0.00 0.80 0.00 0.00 1 13 27 1 5 13 5 W O O W W O W 7.075 0.00 61 E1.g:2 65.78 17.48 6.64 2.99 1.68 -1.07 1.07 3 1 1 4 3 2 5 D:xz P:z P:x D:xz D:xz P:z P:z -4.333 -9.818 -9.818 4.567 -4.333 10.337 0.043 0.80 1.33 1.33 0.00 0.80 0.00 0.00 5 13 21 5 1 13 1 W O O W W O W 7.382 0.00 21 B1.u 42.39 24.32 20.55 11.91 -2.21 3 3 1 1 2 D:xy D:yz P:z P:x P:z -4.333 -4.333 -9.818 -9.818 10.337 0.80 0.80 1.33 1.33 0.00 9 1 13 21 13 W W O O O 7.472 0.00 22 B2.g 52.93 16.31 14.46 11.05 1.72 1.43 1.19 -1.08 -1.07 3 1 3 1 4 1 5 2 2 D:xy P:x D:yz P:z D:xy P:x P:y P:x P:z -4.333 -9.818 -4.333 -9.818 4.567 -9.818 0.043 10.337 10.337 0.80 1.33 0.80 1.33 0.00 1.33 0.00 0.00 0.00 9 21 1 13 9 25 1 21 13 W O W O W O W O O 7.724 0.00 62 E1.g:1 53.83 21.16 9.01 4.34 2.35 1.81 1.77 1.57 -1.49 1.38 3 1 3 1 1 1 4 1 2 3 D:yz P:z D:yz P:y P:z P:y D:yz P:z P:z D:yz -4.333 -9.818 -4.333 -9.818 -9.818 -9.818 4.567 -9.818 10.337 -4.333 0.80 1.33 0.80 1.33 1.33 1.33 0.00 1.33 0.00 0.80 5 39 9 37 13 39 5 21 39 1 W O W O O O W O O W 7.724 0.00 62 E1.g:2 53.83 21.16 9.01 4.34 2.35 1.81 1.77 1.57 -1.49 1.38 3 1 3 1 1 1 4 1 2 3 D:xz P:z D:xz P:x P:z P:x D:xz P:z P:z D:xz -4.333 -9.818 -4.333 -9.818 -9.818 -9.818 4.567 -9.818 10.337 -4.333 0.80 1.33 0.80 1.33 1.33 1.33 0.00 1.33 0.00 0.80 1 33 9 37 13 33 1 27 33 5 W O W O O O W O O W 7.770 0.00 16 A2.g 49.05 17.81 16.66 12.15 3.79 -1.96 -1.21 3 1 3 1 1 2 2 D:yz P:x D:xy P:x P:y P:x P:x -4.333 -9.818 -4.333 -9.818 -9.818 10.337 10.337 0.80 1.33 0.80 1.33 1.33 0.00 0.00 1 25 1 21 33 25 21 W O W O O O O 7.949 0.00 16 A1.u 63.74 27.97 5.08 2.04 -2.04 3 1 4 1 2 D:xy P:y D:xy P:x P:y -4.333 -9.818 4.567 -9.818 10.337 0.80 1.33 0.00 1.33 0.00 1 33 1 13 33 W O W O O 7.957 0.00 17 A2.g 48.15 24.53 15.28 3.95 3.61 -1.90 1.65 1.23 3 1 3 4 1 2 1 1 D:xy P:y D:yz D:xy P:x P:y P:x P:x -4.333 -9.818 -4.333 4.567 -9.818 10.337 -9.818 -9.818 0.80 1.33 0.80 0.00 1.33 0.00 1.33 1.33 1 33 1 1 25 33 21 13 W O W W O O O O 7.992 0.00 55 A2.u 60.38 22.44 3.08 2.69 2.03 -1.48 1.45 1.30 1.25 1.13 1.08 3 1 1 1 4 2 1 3 1 1 1 D:xz P:z P:z P:z D:xz P:z P:z D:x2-y2 P:x P:y D:yz -4.333 -9.818 -9.818 -9.818 4.567 10.337 -9.818 -4.333 -9.818 -9.818 30.399 0.80 1.33 1.33 1.33 0.00 0.00 1.33 0.80 1.33 1.33 0.00 1 33 21 11 1 33 13 1 33 21 25 W O O O W O O W O O O 8.013 0.00 37 B2.u 59.07 23.04 5.34 4.31 1.40 -1.32 1.23 1.09 1.03 1.02 3 1 1 4 1 2 1 3 1 3 D:xz P:z P:z D:xz P:z P:z P:x D:x2-y2 D:yz D:z2 -4.333 -9.818 -9.818 4.567 -9.818 10.337 -9.818 -4.333 30.399 -4.333 0.80 1.33 1.33 0.00 1.33 0.00 1.33 0.80 0.00 0.80 1 33 21 1 25 33 33 1 25 1 W O O W O O O W O W 8.218 0.00 64 E1.u:1 56.75 13.66 7.16 6.42 4.39 3.67 1.88 3 1 1 1 3 4 3 D:xz P:x P:z P:x D:xy D:xz D:xz -4.333 -9.818 -9.818 -9.818 -4.333 4.567 -4.333 0.80 1.33 1.33 1.33 0.80 0.00 0.80 5 25 13 21 5 5 1 W O O O W W W 8.218 0.00 64 E1.u:2 56.75 13.66 7.16 6.42 4.39 3.67 1.88 3 1 1 1 3 4 3 D:yz P:y P:z P:y D:xy D:yz D:yz -4.333 -9.818 -9.818 -9.818 -4.333 4.567 -4.333 0.80 1.33 1.33 1.33 0.80 0.00 0.80 1 31 13 27 1 1 5 W O O O W W W 8.453 0.00 65 E1.u:1 31.07 25.08 11.18 8.80 4.89 3.62 3.38 2.01 1.59 1.55 1.03 3 3 1 1 1 3 4 4 1 1 3 D:xz D:xz P:x P:z P:x D:xz D:xz D:xz P:z P:x D:xy -4.333 -4.333 -9.818 -9.818 -9.818 -4.333 4.567 4.567 -9.818 -9.818 -4.333 0.80 0.80 1.33 1.33 1.33 0.80 0.00 0.00 1.33 1.33 0.80 9 1 37 33 31 5 9 1 13 27 5 W W O O O W W W O O W 8.453 0.00 65 E1.u:2 31.07 25.08 11.18 8.80 4.89 3.62 3.38 2.01 1.59 1.55 1.03 3 3 1 1 1 3 4 4 1 1 3 D:yz D:yz P:y P:z P:y D:yz D:yz D:yz P:z P:y D:xy -4.333 -4.333 -9.818 -9.818 -9.818 -4.333 4.567 4.567 -9.818 -9.818 -4.333 0.80 0.80 1.33 1.33 1.33 0.80 0.00 0.00 1.33 1.33 0.80 9 5 37 39 25 1 9 5 13 21 1 W W O O O W W W O O W 8.606 0.00 39 B1.g 39.62 16.68 14.23 7.68 6.75 3.57 2.21 1.55 1.45 1.16 1.09 1.07 3 1 3 4 1 3 3 4 4 2 5 1 D:xz P:z D:z2 D:xz P:y D:x2-y2 D:x2-y2 D:z2 D:x2-y2 S P:x P:z -4.333 -9.818 -4.333 4.567 -9.818 -4.333 -4.333 4.567 4.567 -26.457 0.043 -9.818 0.80 1.33 0.80 0.00 1.33 0.80 0.80 0.00 0.00 2.00 0.00 1.33 1 33 1 1 25 9 1 1 9 25 1 21 W O W W O W W W W O W O 8.713 0.00 57 A1.g 41.75 17.12 9.11 6.31 5.97 5.86 1.99 1.73 1.68 1.55 1.27 3 1 3 3 1 4 7 1 1 1 5 D:xz P:z D:x2-y2 D:z2 P:y D:xz S P:z P:y P:z P:x -4.333 -9.818 -4.333 -4.333 -9.818 4.567 1.543 -9.818 -9.818 -9.818 0.043 0.80 1.33 0.80 0.80 1.33 0.00 0.00 1.33 1.33 1.33 0.00 1 33 1 1 25 1 9 11 21 21 1 W O W W O W W O O O W 8.735 0.00 66 E1.u:1 49.24 18.17 9.62 5.60 2.98 2.77 1.80 1.25 -1.21 1.18 1.11 1.01 3 1 1 4 3 3 7 1 2 4 1 6 D:xy P:x P:x D:xy D:xz D:xz S P:y P:x D:z2 P:x S -4.333 -9.818 -9.818 4.567 -4.333 -4.333 1.543 -9.818 10.337 4.567 -9.818 -6.253 0.80 1.33 1.33 0.00 0.80 0.80 0.00 1.33 0.00 0.00 1.33 2.00 5 39 13 5 5 9 1 13 39 1 37 1 W O O W W W W O O W O W 8.735 0.00 66 E1.u:2 49.24 18.17 9.62 5.60 2.98 2.77 1.80 1.25 -1.21 1.18 1.11 1.01 3 1 1 4 3 3 7 1 2 4 1 6 D:xy P:y P:y D:xy D:yz D:yz S P:x P:y D:z2 P:y S -4.333 -9.818 -9.818 4.567 -4.333 -4.333 1.543 -9.818 10.337 4.567 -9.818 -6.253 0.80 1.33 1.33 0.00 0.80 0.80 0.00 1.33 0.00 0.00 1.33 2.00 1 33 13 1 1 9 5 13 33 5 37 5 W O O W W W W O O W O W 8.766 0.00 22 B1.u 35.80 22.90 17.34 13.44 5.65 2.67 1.25 3 3 1 1 4 4 5 D:yz D:xy P:x P:z D:yz D:xy P:y -4.333 -4.333 -9.818 -9.818 4.567 4.567 0.043 0.80 0.80 1.33 1.33 0.00 0.00 0.00 1 9 21 13 1 9 1 W W O O W W W 8.771 0.00 63 E1.g:1 55.45 19.15 10.37 6.04 1.78 1.43 -1.28 1.08 3 1 1 4 1 7 2 3 D:xy P:y P:y D:xy P:x S P:y D:yz -4.333 -9.818 -9.818 4.567 -9.818 1.543 10.337 -4.333 0.80 1.33 1.33 0.00 1.33 0.00 0.00 0.80 1 33 13 1 13 5 33 9 W O O W O W O W 8.771 0.00 63 E1.g:2 55.45 19.15 10.37 6.04 1.78 1.43 -1.28 1.08 3 1 1 4 1 7 2 3 D:xy P:x P:x D:xy P:y S P:x D:xz -4.333 -9.818 -9.818 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S -4.333 -4.333 1.543 0.043 -26.457 -9.818 22.795 -6.253 -4.333 30.399 -9.818 -9.818 -9.818 1.543 0.80 0.80 0.00 0.00 2.00 1.33 0.00 2.00 0.80 0.00 1.33 1.33 1.33 0.00 1 1 1 1 13 33 13 1 1 13 21 25 13 9 W W W W O O O W W O O O O W 9.600 0.00 23 B1.u 55.27 26.13 13.20 4.97 -2.04 3 1 1 4 2 D:xy P:x P:y D:xy P:x -4.333 -9.818 -9.818 4.567 10.337 0.80 1.33 1.33 0.00 0.00 1 13 33 1 13 W O O W O 9.614 0.00 24 B2.g 40.05 19.24 14.01 10.99 4.63 3.50 2.08 1.82 1.74 1.71 -1.38 3 1 3 1 4 1 3 1 4 1 2 D:xy P:x D:yz P:y D:xy P:z D:xy P:x D:yz P:x P:x -4.333 -9.818 -4.333 -9.818 4.567 -9.818 -4.333 -9.818 4.567 -9.818 10.337 0.80 1.33 0.80 1.33 0.00 1.33 0.80 1.33 0.00 1.33 0.00 1 13 1 33 1 13 9 21 1 25 13 W O W O W O W O W O O 9.620 0.00 56 A2.u 58.47 12.60 11.41 5.47 2.29 2.18 -2.09 1.57 -1.53 1.30 1.08 1.04 3 1 5 2 2 1 3 3 3 6 2 4 D:x2-y2 P:x P:x S S D:xy S D:z2 S S P:x D:x2-y2 -4.333 -9.818 0.043 -26.457 -26.457 30.399 22.795 -4.333 22.795 -6.253 10.337 4.567 0.80 1.33 0.00 2.00 2.00 0.00 0.00 0.80 0.00 2.00 0.00 0.00 1 33 1 13 11 13 13 1 11 1 33 1 W O W O O O O W O W O W 9.788 0.00 59 A1.g 63.74 28.12 27.91 -19.27 2.88 -2.13 -1.76 1.29 -1.08 1.03 -1.02 -1.00 1.00 7 7 6 6 8 2 4 5 3 2 2 3 3 S S S S S P:z D:z2 P:x S S P:x S D:z2 1.543 1.543 -6.253 -6.253 15.889 10.337 4.567 0.043 22.795 -26.457 10.337 22.795 -4.333 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.80 9 1 9 1 1 21 1 1 33 21 13 37 1 W W W W W O W W O O O O W 9.939 0.00 57 A2.u 76.98 32.88 15.58 -15.03 -3.45 -3.07 -2.71 1.49 1.35 -1.34 -1.29 -1.23 -1.20 -1.01 7 6 7 6 5 2 5 8 3 2 4 3 8 4 S S S S P:z P:z P:z S D:xz P:z D:z2 S S D:z2 1.543 -6.253 1.543 -6.253 0.043 10.337 0.043 15.889 -4.333 10.337 4.567 22.795 15.889 4.567 0.00 2.00 0.00 2.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 9 9 1 1 1 21 9 1 1 37 9 37 9 1 W W W W W O W W W O W O W W 10.336 0.00 68 E1.u:1 77.35 40.71 -8.58 -7.57 -4.22 3.41 -2.08 2.02 -1.68 1.34 1.32 -1.29 -1.12 -1.10 1.09 7 6 5 5 2 3 2 1 3 2 3 8 2 4 1 S S P:x P:x P:x D:xy P:x P:x S P:x D:z2 S P:x D:xz P:x 1.543 -6.253 0.043 0.043 10.337 -4.333 10.337 -9.818 22.795 10.337 -4.333 15.889 10.337 4.567 -9.818 0.00 2.00 0.00 0.00 0.00 0.80 0.00 1.33 0.00 0.00 0.80 0.00 0.00 0.00 1.33 1 1 1 5 13 5 33 13 33 31 1 1 39 1 39 W W W W O W O O O O W W O W O 10.336 0.00 68 E1.u:2 77.35 40.71 -8.58 -7.57 -4.22 3.41 -2.08 2.02 -1.68 1.34 1.32 -1.29 -1.12 -1.10 1.09 7 6 5 5 2 3 2 1 3 2 3 8 2 4 1 S S P:y P:y P:y D:xy P:y P:y S P:y D:z2 S P:y D:yz P:y 1.543 -6.253 0.043 0.043 10.337 -4.333 10.337 -9.818 22.795 10.337 -4.333 15.889 10.337 4.567 -9.818 0.00 2.00 0.00 0.00 0.00 0.80 0.00 1.33 0.00 0.00 0.80 0.00 0.00 0.00 1.33 5 5 5 1 13 1 39 13 39 25 5 5 33 5 33 W W W W O W O O O O W W O W O 10.345 0.00 60 A1.g 39.85 15.25 9.54 8.59 7.99 5.94 5.44 -3.29 -2.24 2.23 2.20 -2.19 2.14 2.05 -1.79 1.72 1.57 1.30 1.02 7 3 6 3 6 1 3 5 5 4 1 3 2 1 3 2 3 5 2 S D:x2-y2 S D:z2 S P:x D:xz P:z P:z D:z2 P:y S S P:z S S D:z2 P:x P:z 1.543 -4.333 -6.253 -4.333 -6.253 -9.818 -4.333 0.043 0.043 4.567 -9.818 22.795 -26.457 -9.818 22.795 -26.457 -4.333 0.043 10.337 0.00 0.80 2.00 0.80 2.00 1.33 0.80 0.00 0.00 0.00 1.33 0.00 2.00 1.33 0.00 2.00 0.80 0.00 0.00 1 1 1 1 9 33 1 9 1 1 25 33 11 37 11 33 9 1 21 W W W W W O W W W W O O O O O O W W O 10.593 0.00 40 B1.g 60.11 47.61 -13.96 3.83 3.15 -2.46 -2.07 1.74 -1.55 1.09 1.05 6 7 5 3 3 2 3 2 4 2 4 S S P:x D:x2-y2 D:x2-y2 P:x S P:y D:z2 S D:x2-y2 -6.253 1.543 0.043 -4.333 -4.333 10.337 22.795 10.337 4.567 -26.457 4.567 2.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 2.00 0.00 1 1 1 9 1 33 33 25 1 33 9 W W W W W O O O W O W 10.767 0.00 65 E1.g:1 71.95 51.36 -7.09 -5.38 -4.53 3.12 -3.11 -2.34 -2.16 -1.99 -1.65 1.55 1.43 -1.37 -1.20 1.10 1.03 -1.02 7 6 5 5 2 3 5 5 2 4 2 4 1 2 4 3 1 8 S S P:y P:y P:y D:yz P:y P:z P:y D:yz P:z D:yz P:y P:y D:x2-y2 D:xy P:z S 1.543 -6.253 0.043 0.043 10.337 -4.333 0.043 0.043 10.337 4.567 10.337 4.567 -9.818 10.337 4.567 -4.333 -9.818 15.889 0.00 2.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.80 1.33 0.00 5 5 9 5 21 9 1 5 39 5 21 9 21 13 5 1 21 5 W W W W O W W W O W O W O O W W O W 10.767 0.00 65 E1.g:2 71.95 51.36 -7.09 -5.38 -4.53 3.12 -3.11 -2.34 -2.16 -1.99 -1.65 1.55 1.43 -1.37 -1.20 1.10 1.03 -1.02 7 6 5 5 2 3 5 5 2 4 2 4 1 2 4 3 1 8 S S P:x P:x P:x D:xz P:x P:z P:x D:xz P:z D:xz P:x P:x D:x2-y2 D:xy P:z S 1.543 -6.253 0.043 0.043 10.337 -4.333 0.043 0.043 10.337 4.567 10.337 4.567 -9.818 10.337 4.567 -4.333 -9.818 15.889 0.00 2.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.80 1.33 0.00 1 1 9 1 27 9 5 1 33 1 27 9 27 13 1 5 27 1 W W W W O W W W O W O W O O W W O W 10.775 0.00 58 A2.u 53.15 52.75 18.68 -10.55 -9.75 -7.27 3.66 -2.52 1.68 -1.54 -1.36 1.21 1.16 1.03 1.00 6 7 6 4 5 7 3 4 8 3 4 1 3 1 2 S S S D:z2 P:z S D:z2 D:xz S S D:x2-y2 P:z D:x2-y2 P:z S -6.253 1.543 -6.253 4.567 0.043 1.543 -4.333 4.567 15.889 22.795 4.567 -9.818 -4.333 -9.818 -26.457 2.00 0.00 2.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1.33 0.80 1.33 2.00 1 1 9 1 9 9 1 1 9 33 1 25 1 37 33 W W W W W W W W W O W O W O O 10.907 0.00 61 A1.g 25.70 17.22 12.15 10.02 8.48 8.46 4.83 2.62 2.55 2.46 2.31 2.30 2.17 1.63 -1.45 1.27 -1.24 -1.06 3 7 7 3 3 6 4 1 5 1 1 1 2 1 2 1 5 3 D:z2 S S D:z2 D:xz S D:z2 P:x P:z P:y P:z P:z S P:x P:x P:y P:x S -4.333 1.543 1.543 -4.333 -4.333 -6.253 4.567 -9.818 0.043 -9.818 -9.818 -9.818 -26.457 -9.818 10.337 -9.818 0.043 22.795 0.80 0.00 0.00 0.80 0.80 2.00 0.00 1.33 0.00 1.33 1.33 1.33 2.00 1.33 0.00 1.33 0.00 0.00 9 9 1 1 1 1 1 33 9 25 11 37 21 13 13 21 1 21 W W W W W W W O W O O O O O O O W O 10.987 0.00 41 B1.g 29.08 19.52 14.28 6.51 5.57 4.91 4.28 3.55 3.47 3.47 3.27 -2.93 -2.89 2.27 1.83 3 3 3 1 7 2 1 1 3 4 5 3 6 1 2 D:z2 D:x2-y2 D:xz P:x S S P:y P:y D:x2-y2 D:xz P:x S S P:z S -4.333 -4.333 -4.333 -9.818 1.543 -26.457 -9.818 -9.818 -4.333 4.567 0.043 22.795 -6.253 -9.818 -26.457 0.80 0.80 0.80 1.33 0.00 2.00 1.33 1.33 0.80 0.00 0.00 0.00 2.00 1.33 2.00 1 9 1 33 1 21 25 21 1 1 1 21 1 21 25 W W W O W O O O W W W O W O O 11.106 0.00 38 B2.u 79.76 35.06 -9.36 -4.76 3.30 -2.79 2.61 -2.59 -2.30 1.79 -1.68 -1.61 6 7 5 5 3 4 8 4 2 3 2 4 S S P:x P:z D:x2-y2 D:x2-y2 S D:xz P:x D:x2-y2 P:y D:x2-y2 -6.253 1.543 0.043 0.043 -4.333 4.567 15.889 4.567 10.337 -4.333 10.337 4.567 2.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1 1 1 1 9 9 1 1 33 1 21 1 W W W W W W W W O W O W 11.400 0.00 59 A2.u 38.97 18.67 12.39 10.78 -7.30 6.98 5.71 5.37 5.10 3.02 1.83 -1.70 -1.61 -1.41 1.35 1.27 -1.14 1.01 3 3 7 5 6 1 7 1 1 2 1 5 3 2 1 2 4 1 D:z2 D:z2 S P:z S P:z S P:z P:z S P:x P:x S P:z D:yz P:z D:x2-y2 P:y -4.333 -4.333 1.543 0.043 -6.253 -9.818 1.543 -9.818 -9.818 -26.457 -9.818 0.043 22.795 10.337 30.399 10.337 4.567 -9.818 0.80 0.80 0.00 0.00 2.00 1.33 0.00 1.33 1.33 2.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.33 9 1 1 9 9 37 9 25 11 21 13 1 21 11 21 37 1 21 W W W W W O W O O O O W O O O O W O 11.439 0.00 39 B2.u 28.71 18.64 15.40 9.36 8.99 6.09 5.18 4.32 2.38 -2.17 1.62 -1.30 -1.14 -1.10 1.01 3 3 3 5 1 1 1 2 4 3 7 5 8 6 3 D:x2-y2 D:z2 D:x2-y2 P:x P:x P:z P:y S D:xz S S P:z S S D:xz -4.333 -4.333 -4.333 0.043 -9.818 -9.818 -9.818 -26.457 4.567 22.795 1.543 0.043 15.889 -6.253 -4.333 0.80 0.80 0.80 0.00 1.33 1.33 1.33 2.00 0.00 0.00 0.00 0.00 0.00 2.00 0.80 9 1 1 1 33 25 21 21 1 21 1 1 1 1 1 W W W W O O O O W O W W W W W