NOSYM -3 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb22-2024 11:50:19 Molybdenum (TZP, 3d frozen) SINGLE POINT DFT PBEc PBEx TZP TZP TZP 511.81159999999994 AuxInfo=1/1/N:13;14;4;11;6;18;9;15;17;1;2;5;8;10;12;16;21/rA:24nO1O1HMoO1OHO1OO1OO1MoMoOO1OOHHO1HHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1;s13;s14;s14;s4s7;s15;s9;s14;s17;s11;s6;/rC:6.6954,-8.2971,-.1907;4.4017,-3.7836,-1.5601;5.2693,-5.9131,-3.7577;1.2541,-6.8287,-3.8971;1.6118,-5.1576,-4.4768;2.9656,-7.2997,-5.0199;.4752,-5.319,-2.0894;.0035,-7.4954,-4.9286;1.7923,-8.4745,-2.9007;2.9528,-6.0123,-2.3549;4.7007,-5.3878,-4.3917;1.6067,-3.5584,-2.0289;3.1,-4.244,-2.7073;5.4355,-7.4368,-1.0907;3.4484,-2.9639,-4.2148;4.0516,-8.5603,-1.2477;5.0498,-5.859,-.0391;.1141,-6.1899,-2.384;3.9944,-3.4612,-4.8584;2.606,-8.363,-2.3344;6.0996,-7.0058,-2.6957;4.7766,-5.0647,-.6153;4.0407,-6.1116,-4.6794;3.2863,-8.1482,-4.6552;/R:/0/N:4,6,9,18,5,8;14,17,1,16,21;13,15,2,10,12;11/E:(2,3,4)(5,6);2*(3,4,5);/CRV:5.1,6.1;2*3.1,4.1,5.1; PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93900 62.59000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Feb22-2024 11:50:18 1 1 Oxygen TZP 1s t21.H ADF 2019 Feb22-2024 11:50:17 1 1 Hydrogen TZP t21.Mo ADF 2019 Feb22-2024 11:50:15 1 1 Molybdenum TZP 3d 223.57 1.45 227.42 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.511 -6.427 -6.342 -6.302 -6.244 -6.155 -6.100 -6.065 -5.986 -5.853 -2.727 -2.379 -2.189 -2.104 -2.026 -1.916 -1.609 -1.438 -0.659 -0.427 A A A A A A A A A A A A A A A A A A A A 0.00000000027765 0.00011692583290 0.00008500558833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O H Mo O O H O O O O O Mo Mo O O O O H H O H H H -0.8178 -0.8530 0.3473 2.1926 -0.8349 -0.8388 0.2978 -0.7629 -0.8232 -0.8923 -0.7581 -0.8146 2.1330 2.0893 -0.8286 -0.8687 -0.8408 -0.8145 0.2927 0.3127 -0.8761 0.3077 0.3715 0.2797 1.9655 1.9597 0.5151 2.0404 1.9637 1.8805 0.5726 1.9666 1.8753 1.9713 1.8408 1.9676 2.0368 2.0099 1.8809 1.9669 1.8802 1.8791 0.5849 0.5430 1.9656 0.5242 0.4786 0.6114 4.8244 4.8638 0.1376 6.1080 4.8422 4.9262 0.1296 4.7665 4.9217 4.8893 4.8843 4.8186 6.1366 6.1844 4.9193 4.8739 4.9321 4.9068 0.1224 0.1442 4.8816 0.1681 0.1499 0.1088 0.0279 0.0296 0.0000 3.6591 0.0291 0.0321 0.0000 0.0299 0.0262 0.0316 0.0330 0.0284 3.6936 3.7163 0.0284 0.0279 0.0285 0.0286 0.0000 0.0000 0.0289 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 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O H Mo O O H O O O O O Mo Mo O O O O H H O H H H -1.107828 -1.006664 0.049767 3.124630 -1.091435 -0.641826 0.033490 -1.046940 -0.747441 -1.117336 -0.346600 -1.037273 3.075478 3.037832 -0.752557 -1.052771 -0.805813 -0.757291 0.054981 0.045627 -1.038390 0.027850 0.048316 0.052194 -0.881669 -0.833743 0.199149 2.289474 -0.884951 -0.903828 0.323395 -0.787026 -0.902677 -0.819115 -0.578245 -0.824471 2.219053 2.223552 -0.944384 -0.862561 -0.879836 -0.898345 0.357613 0.319015 -0.868048 0.290121 0.278537 0.368989 -0.870627 -1.119940 0.260545 2.519128 -0.959440 -1.048411 0.426307 -0.844991 -0.907796 -1.036561 -0.748303 -0.872382 2.429443 2.217792 -0.975465 -0.844037 -1.232262 -1.007273 0.406072 0.350062 -0.903921 0.888197 0.476246 0.397615 -44.81512220 89.16743775 37.06963001 106.45837028 117.88694974 317.67768623 88.39849144 -322.48000267 -244.90826680 204.59305293 -99.3499 146.3561 -64.7202 -139.7342 -14.4029 -171.8511 -24.445 2.00 13 A 76.02 5.84 5.10 3.98 2.44 1.18 1 1 1 1 1 1 S S S S P:y S -24.020 -6.493 -6.493 -24.020 -9.089 -24.020 2.00 1.00 1.00 2.00 1.33 2.00 8 15 20 4 8 10 O H H O O O -23.460 2.00 14 A 79.94 9.62 3.82 1.61 1 1 1 1 S S S P:z -24.020 -6.493 -24.020 -9.089 2.00 1.00 2.00 1.33 12 19 2 12 O H O O -23.381 2.00 15 A 35.32 30.48 13.04 4.84 4.58 -3.07 2.59 2.02 1.42 1.29 1 1 1 1 1 2 1 1 1 1 S S S S S S S S S S -24.020 -24.020 -24.020 -6.493 -6.493 -4.108 -24.020 -6.493 -24.020 -24.020 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 2.00 13 4 6 16 21 22 8 18 3 12 O O O H H Mo O H O O -23.251 2.00 16 A 79.78 10.78 1.71 1.51 1.37 -1.22 1.04 1 1 1 1 1 2 1 S S S P:y S S D:yz -24.020 -6.493 -24.020 -9.089 -24.020 -4.108 -3.733 2.00 1.00 2.00 1.33 2.00 1.00 1.00 10 17 4 10 7 23 23 O H O O O Mo Mo -23.109 2.00 17 A 44.97 25.55 11.77 5.82 3.01 2.24 -1.18 1.06 1 1 1 1 1 1 2 1 S S S S S S P:x P:y -24.020 -24.020 -24.020 -6.493 -6.493 -6.493 -0.555 -9.089 2.00 2.00 2.00 1.00 1.00 1.00 0.00 1.33 13 6 4 16 18 21 22 13 O O O H H H Mo O -22.931 2.00 18 A 40.44 37.09 4.76 4.01 2.78 1.43 1.40 1.33 1.09 1 1 1 1 1 1 1 1 1 S S S S S S S S S -24.020 -24.020 -6.493 -6.493 -24.020 -24.020 -24.020 -24.020 -24.020 2.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 6 4 18 21 13 3 10 8 11 O O H H O O O O O -22.018 2.00 19 A 60.55 12.74 10.93 3.68 2.40 2.02 1.89 1 1 1 1 1 1 1 S S S S D:xz S D:xy -24.020 -24.020 -24.020 -24.020 -3.733 -24.020 -3.733 2.00 2.00 2.00 2.00 1.00 2.00 1.00 5 3 7 2 22 6 22 O O O O Mo O Mo -21.854 2.00 20 A 23.79 20.53 15.26 11.50 8.30 7.70 5.24 1 1 1 1 1 1 1 S S S S S S S -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2 14 3 5 11 1 9 O O O O O O O -21.795 2.00 21 A 36.48 13.80 13.70 7.64 7.30 5.74 4.94 1.79 1.11 1 1 1 1 1 1 1 1 1 S S S S S S S S S -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 14 1 2 5 3 11 9 12 6 O O O O O O O O O -21.623 2.00 22 A 71.95 13.78 2.43 2.14 2.00 1.60 1.39 1 1 1 1 1 1 1 S S S D:xz S D:xy S -24.020 -24.020 -24.020 -3.733 -24.020 -3.733 -24.020 2.00 2.00 2.00 1.00 2.00 1.00 2.00 9 3 14 23 7 23 11 O O O Mo O Mo O -21.596 2.00 23 A 42.46 31.15 5.51 4.31 3.14 1.77 1.61 1.42 1.06 1 1 1 1 1 1 1 1 1 S S S S S S S S S -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 -24.020 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2 3 1 5 7 14 12 9 6 O O O O O O O O O -21.577 2.00 24 A 53.23 25.11 4.65 4.04 3.13 2.22 1.19 1.14 1.01 1 1 1 1 1 1 1 1 1 S S S S D:xz S D:z2 S D:xy -24.020 -24.020 -24.020 -24.020 -3.733 -24.020 -3.733 -24.020 -3.733 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1 14 2 9 24 3 24 11 24 O O O O Mo O Mo O Mo -21.520 2.00 25 A 57.81 10.37 9.83 7.31 3.93 2.25 1.53 1 1 1 1 1 1 1 S S S S S D:x2-y2 S -24.020 -24.020 -24.020 -24.020 -24.020 -3.733 -24.020 2.00 2.00 2.00 2.00 2.00 1.00 2.00 7 11 1 5 9 23 3 O O O O O Mo O -21.442 2.00 26 A 63.64 14.29 5.06 4.82 2.93 2.47 1.54 1.28 1 1 1 1 1 1 1 1 S S S S D:xy S S D:z2 -24.020 -24.020 -24.020 -24.020 -3.733 -24.020 -24.020 -3.733 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 11 7 3 14 24 1 6 24 O O O O Mo O O Mo -12.204 2.00 27 A 33.87 18.38 9.03 8.74 8.26 3.17 2.96 1.56 1.56 1.31 1 1 1 1 1 2 2 1 1 1 P:x P:z P:y S S S S P:z P:y S -9.089 -9.089 -9.089 -6.493 -6.493 2.471 2.471 -9.089 -9.089 -6.493 1.33 1.33 1.33 1.00 1.00 0.00 0.00 1.33 1.33 1.00 8 8 4 20 15 15 20 14 14 21 O O O H H H H O O H -11.528 2.00 28 A 39.40 8.82 6.85 6.14 4.13 4.07 3.77 3.59 3.09 1.61 1.50 1.39 1.27 1.12 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:y S D:yz P:z P:x P:z S P:y S D:xy P:y D:z2 P:y P:x -9.089 -6.493 -3.733 -9.089 -9.089 -9.089 2.471 -9.089 -24.020 -3.733 -9.089 -3.733 -9.089 -9.089 1.33 1.00 1.00 1.33 1.33 1.33 0.00 1.33 2.00 1.00 1.33 1.00 1.33 1.33 12 19 24 12 12 2 19 2 12 23 13 24 4 2 O H Mo O O O H O O Mo O Mo O O -11.238 2.00 29 A 26.19 8.35 8.12 7.76 7.24 5.48 4.57 3.28 2.88 2.34 1.86 1.76 1.72 1.40 1.18 1.02 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:y D:xz P:y P:z S P:x D:x2-y2 P:y S S S P:z P:x P:z P:z P:y -9.089 -3.733 -9.089 -9.089 -6.493 -9.089 -3.733 -9.089 -6.493 -24.020 2.471 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.00 1.33 1.33 1.00 1.33 1.00 1.33 1.00 2.00 0.00 1.33 1.33 1.33 1.33 1.33 13 22 4 13 16 4 22 12 21 13 16 8 8 3 6 9 O Mo O O H O Mo O H O H O O O O O -11.117 2.00 30 A 22.71 14.45 7.38 7.06 4.95 3.20 3.20 2.74 2.72 2.55 2.52 2.35 2.34 1.98 1.55 1.32 1.25 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:x P:z P:z S D:x2-y2 P:y P:x D:yz P:x P:y S S S D:x2-y2 D:yz P:y P:y P:y P:z -9.089 -9.089 -9.089 -6.493 -3.733 -9.089 -9.089 -3.733 -9.089 -9.089 -24.020 2.471 -6.493 -3.733 -3.733 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.33 2.00 0.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 6 6 10 18 22 7 11 22 10 3 6 18 17 23 23 10 8 12 11 O O O H Mo O O Mo O O O H H Mo Mo O O O O -10.971 2.00 31 A 21.57 13.00 8.68 7.23 6.91 4.55 4.18 3.67 3.53 3.04 2.02 1.92 1.80 1.03 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z P:x S P:y P:x P:z P:y S D:yz P:y S D:x2-y2 S P:y -9.089 -9.089 -6.493 -9.089 -9.089 -9.089 -9.089 -24.020 -3.733 -9.089 -6.493 -3.733 2.471 -9.089 1.33 1.33 1.00 1.33 1.33 1.33 1.33 2.00 1.00 1.33 1.00 1.00 0.00 1.33 10 10 17 8 6 6 10 10 23 13 18 23 17 3 O O H O O O O O Mo O H Mo H O -10.336 2.00 32 A 29.10 10.54 7.82 5.64 4.46 3.33 2.80 2.78 2.20 2.14 1.92 1.89 1.86 1.80 1.55 1.34 1.32 1.12 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:y P:y S P:x S P:z P:z S P:z P:x P:x P:x S D:xy S P:y S P:y P:z -9.089 -9.089 -6.493 -9.089 -24.020 -9.089 -9.089 -6.493 -9.089 -9.089 -9.089 -9.089 -24.020 -3.733 2.471 -9.089 -6.493 -9.089 -9.089 1.33 1.33 1.00 1.33 2.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 2.00 1.00 0.00 1.33 1.00 1.33 1.33 4 13 21 4 4 4 13 16 8 8 6 13 13 22 21 3 15 8 10 O O H O O O O H O O O O O Mo H O H O O -9.807 2.00 33 A 25.41 7.73 5.42 4.97 4.35 4.23 3.34 3.34 2.94 2.57 2.19 2.08 1.93 1.86 1.71 1.61 1.53 1.46 1.26 1.24 1.24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z S D:yz P:z D:xz P:z P:y S D:xz S D:z2 P:y P:x P:y P:z D:xy P:y D:xz -9.089 -9.089 -9.089 -9.089 -24.020 -3.733 -9.089 -3.733 -9.089 -9.089 -6.493 -3.733 -6.493 -3.733 -9.089 -9.089 -9.089 -9.089 -3.733 -9.089 -3.733 1.33 1.33 1.33 1.33 2.00 1.00 1.33 1.00 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.00 8 4 14 10 8 23 7 24 5 7 20 23 15 22 10 13 14 4 22 13 22 O O O O O Mo O Mo O O H Mo H Mo O O O O Mo O Mo -9.646 2.00 34 A 9.90 9.21 7.02 6.10 5.62 5.51 4.65 4.48 4.11 3.79 2.46 2.27 2.04 2.03 1.68 1.56 1.48 1.32 1.28 1.26 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz P:z P:x D:xy P:z P:x P:z D:xy P:x P:y P:y P:y D:xy P:z P:x P:z P:y P:z D:yz P:y P:z P:x -3.733 -9.089 -9.089 -3.733 -9.089 -9.089 -9.089 -3.733 -9.089 -9.089 -9.089 -9.089 -3.733 -9.089 -9.089 -9.089 -9.089 -9.089 -3.733 -9.089 -9.089 -9.089 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 22 3 7 23 5 3 7 22 5 12 6 13 24 13 2 2 8 11 23 3 14 11 Mo O O Mo O O O Mo O O O O Mo O O O O O Mo O O O -9.255 2.00 35 A 7.49 6.62 6.05 5.84 4.98 4.23 3.98 3.95 3.92 3.32 3.07 3.01 2.98 2.79 2.54 2.20 2.17 1.97 1.77 1.70 1.59 1.57 1.18 1.11 1.11 1.08 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y D:xy D:x2-y2 D:xz P:x P:z P:y D:z2 P:z P:z P:y P:x D:z2 P:z P:x P:x P:y P:z P:y D:yz P:x P:z P:z P:y P:z P:x P:x -9.089 -3.733 -3.733 -3.733 -9.089 -9.089 -9.089 -3.733 -9.089 -9.089 -9.089 -9.089 -3.733 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -3.733 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 3 22 23 23 9 5 2 24 7 2 7 13 22 13 2 14 8 8 11 23 11 14 12 9 1 3 7 O Mo Mo Mo O O O Mo O O O O Mo O O O O O O Mo O O O O O O O -9.152 2.00 36 A 9.15 8.11 6.92 6.81 4.57 4.29 3.98 3.93 3.69 3.36 3.25 3.12 2.82 2.79 2.55 2.25 1.94 1.77 1.76 1.53 1.38 1.29 1.11 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy P:y P:x P:y P:x D:xz P:y P:z P:x P:x P:y D:x2-y2 D:xz D:yz D:z2 P:z P:z D:x2-y2 P:y D:z2 P:x P:z P:y P:z -3.733 -9.089 -9.089 -9.089 -9.089 -3.733 -9.089 -9.089 -9.089 -9.089 -9.089 -3.733 -3.733 -3.733 -3.733 -9.089 -9.089 -3.733 -9.089 -3.733 -9.089 -9.089 -9.089 -9.089 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy P:z P:z P:y D:x2-y2 D:xz P:x P:z P:x P:y P:x P:y D:xy P:y P:z D:x2-y2 P:z D:z2 P:x D:x2-y2 P:y P:z P:y D:xz P:z -3.733 -9.089 -9.089 -9.089 -3.733 -3.733 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -3.733 -9.089 -9.089 -3.733 -9.089 -3.733 -9.089 -3.733 -9.089 -9.089 -9.089 -3.733 -9.089 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.33 23 9 14 1 24 24 11 11 9 2 7 3 24 5 1 22 8 23 10 23 13 12 10 22 7 Mo O O O Mo Mo O O O O O O Mo O O Mo O Mo O Mo O O O Mo O -8.958 2.00 39 A 13.57 11.80 10.38 5.53 5.38 4.83 3.61 3.37 3.31 3.13 2.28 2.05 1.94 1.81 1.77 1.74 1.50 1.37 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y D:x2-y2 P:y P:z P:z D:xz D:xy P:x D:z2 P:x P:y P:y P:z D:z2 P:y P:x P:z D:xy P:x D:xz -9.089 -3.733 -9.089 -9.089 -9.089 -3.733 -3.733 -9.089 -3.733 -9.089 -9.089 -9.089 -9.089 -3.733 -9.089 -9.089 -9.089 -3.733 -9.089 -3.733 1.33 1.00 1.33 1.33 1.33 1.00 1.00 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1 1 P:y P:z P:y P:x P:x P:y P:y P:z P:z P:z P:y P:x P:z P:z P:x P:x D:x2-y2 P:y P:z P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -3.733 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 10 8 6 5 8 7 3 3 10 2 2 6 7 5 7 10 22 5 12 11 O O O O O O O O O O O O O O O O Mo O O O -7.648 2.00 50 A 18.49 9.56 7.98 5.14 4.95 4.22 3.84 3.62 2.88 2.51 2.03 1.78 1.76 1.74 1.71 1.43 1.35 1.23 1.18 1.12 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:x P:y P:x P:y P:z P:z P:x P:x P:z P:y P:x P:x D:x2-y2 D:xy P:z P:z P:x D:z2 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -3.733 -3.733 -9.089 -9.089 -9.089 -3.733 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.00 12 14 14 3 1 14 11 3 4 9 2 8 10 11 13 22 23 13 9 5 22 O O O O O O O O O O O O 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O O O O O O O O O O O O O O O O O O O O O -6.571 2.00 58 A 16.94 14.66 7.27 7.08 6.38 5.74 4.39 4.28 4.00 3.45 3.35 3.35 2.24 1.93 1.67 1.32 1.27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:y P:y P:x P:z P:z P:x P:z P:y P:y P:x P:z P:y P:z P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 5 7 3 5 8 8 13 4 10 10 9 3 4 13 7 11 O O O O O O O O O O O O O O O O O -6.511 2.00 59 A 18.00 15.35 12.54 11.52 8.89 5.35 3.44 2.71 2.67 2.29 2.04 1.65 1.41 1.26 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:z P:z P:y P:x P:y P:z P:y P:y P:x P:x P:z -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 14 1 14 1 14 5 10 1 8 2 9 3 12 9 O O O O O O O O O O O O O O O -6.427 2.00 60 A 14.35 8.14 7.32 6.38 6.22 4.19 4.08 4.01 3.52 3.17 2.96 2.84 2.78 2.69 2.36 2.14 2.11 2.06 1.79 1.43 1.37 1.36 1.30 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:z P:y P:x P:z P:z P:y P:y P:x P:y P:y P:y P:x P:z P:z P:x P:y P:z P:x P:x P:x P:y P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 4 2 4 9 11 12 6 11 14 5 10 3 10 1 13 4 14 8 8 12 14 6 11 9 2 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 -6.342 2.00 61 A 11.19 10.60 10.20 9.72 9.57 5.14 4.78 3.67 3.49 3.42 3.03 2.70 2.61 2.28 2.14 1.68 1.37 1.25 1.24 1.12 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:y P:z P:y P:z P:x P:y P:z P:z P:y P:x P:y P:x P:z P:y P:x P:x P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 11 9 12 1 11 2 14 11 6 1 8 7 3 10 7 2 14 2 9 3 O O O O O O O O O O O O O O O O O O O O O -6.302 2.00 62 A 20.03 13.57 9.35 7.71 7.02 5.82 4.30 3.34 3.15 2.79 2.75 2.54 2.30 1.98 1.42 1.30 1.07 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:z P:z P:z P:x P:x P:z P:z P:y P:x P:y P:y P:x P:x P:z P:y P:x -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 13 4 2 3 10 3 2 6 9 13 6 10 3 12 4 1 6 14 O O O O O O O O O O O O O O O O O O O -6.244 2.00 63 A 13.98 9.29 8.99 8.50 7.21 6.47 5.51 4.58 4.51 4.19 4.12 4.10 3.93 3.00 2.14 1.45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:x P:y P:z P:z P:x P:z P:y P:z P:y P:x P:y P:x -9.089 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-9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 10 3 7 13 6 6 13 11 14 10 4 13 8 4 8 4 14 7 3 8 O O O O O O O O O O O O O O O O O O O O O -6.065 2.00 66 A 18.00 14.32 9.50 8.48 7.81 7.68 6.39 4.85 3.34 2.82 1.73 1.63 1.62 1.17 1.13 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:x P:z P:x P:z P:x P:z P:x P:y P:x P:x P:x P:y -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 4 10 9 6 2 3 3 2 10 7 10 5 9 12 11 O O O O O O O O O O O O O O O O -5.986 2.00 67 A 25.83 12.45 11.80 9.43 8.48 6.00 5.24 3.05 2.41 2.03 1.94 1.36 1.28 1.15 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:z P:x P:y P:y P:y P:z P:y P:y P:x P:x P:x P:y P:z -9.089 -9.089 -9.089 -9.089 -9.089 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O Mo -2.104 0.00 72 A 12.36 11.85 9.28 8.16 7.87 7.50 4.45 3.32 3.14 1.95 1.92 1.85 1.77 1.64 1.52 1.42 1.42 1.33 1.31 1.29 1.06 1.04 1.02 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 D:z2 D:yz D:x2-y2 D:xy P:y D:z2 P:y P:z P:x D:yz P:y P:z D:x2-y2 P:z P:x P:y P:x P:x D:xy D:xz D:xz D:x2-y2 D:z2 -3.733 -3.733 -3.733 -3.733 -9.089 -3.733 -9.089 -9.089 -9.089 3.575 -9.089 -9.089 -3.733 -9.089 -9.089 -9.089 -9.089 -9.089 3.575 -3.733 -3.733 3.575 3.575 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.33 0.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 0.00 1.00 1.00 0.00 0.00 24 24 24 23 14 23 1 11 7 24 9 2 23 1 10 11 1 2 23 23 24 24 24 Mo Mo Mo Mo O Mo O O O Mo O O Mo O O O O O Mo Mo Mo Mo Mo -2.026 0.00 73 A 19.00 8.53 8.15 5.68 4.47 4.43 3.86 3.84 2.77 2.62 2.59 2.48 2.19 2.08 2.07 2.03 1.95 1.70 1.61 1.60 1.28 1.25 1.03 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 D:xy D:xz D:z2 P:y P:x D:xy P:y D:yz P:z D:z2 D:yz P:x D:xz P:z P:y P:y D:xy P:z D:x2-y2 P:z D:xz P:z D:z2 -3.733 -3.733 -3.733 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23.02 17.90 7.23 7.05 6.82 5.03 4.63 4.51 3.96 3.16 2.96 2.31 1.83 1.75 1.62 1.58 1.29 1.25 1.06 -1.04 1 1 1 1 1 1 2 3 1 1 2 1 1 1 3 1 2 2 1 2 D:yz D:x2-y2 D:xy P:y P:y P:y S S P:z P:y S P:z D:xz P:z S S S P:y S S -3.733 -3.733 -3.733 -9.089 -9.089 -9.089 -4.108 0.830 -9.089 -9.089 -4.108 -9.089 -3.733 -9.089 0.830 -24.020 2.471 -0.555 -6.493 24.654 1.00 1.00 1.00 1.33 1.33 1.33 1.00 0.00 1.33 1.33 1.00 1.33 1.00 1.33 0.00 2.00 0.00 0.00 1.00 0.00 24 24 24 11 12 1 24 23 12 14 23 14 24 11 24 12 19 24 19 12 Mo Mo Mo O O O Mo Mo O O Mo O Mo O Mo O H Mo H O -0.427 0.00 78 A 18.95 17.55 16.13 14.71 6.63 6.28 -4.57 4.24 3.99 3.75 2.41 2.17 2.11 -1.70 -1.66 1.11 3 3 2 3 2 2 2 2 1 1 1 2 1 1 2 1 S S S S S S S S D:xy S D:yz S S S S D:x2-y2 0.830 0.830 -4.108 0.830 -4.108 -4.108 2.471 2.471 -3.733 -6.493 -3.733 2.471 -6.493 -6.493 2.471 -3.733 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 24 22 24 23 23 22 19 21 24 21 24 17 17 19 18 24 Mo Mo Mo Mo Mo Mo H H Mo H Mo H H H H Mo -0.056 0.00 79 A 23.72 20.80 9.90 5.20 4.36 4.08 3.39 3.30 3.29 2.82 2.65 2.18 1.93 1.62 1.29 1.16 1.09 1.04 1 1 1 1 1 1 1 1 2 2 3 1 1 2 1 1 3 1 D:xz D:z2 P:z P:z P:z P:y P:y D:yz S P:z S D:x2-y2 P:x P:y P:y S S P:x -3.733 -3.733 -9.089 -9.089 -9.089 -9.089 -9.089 -3.733 -4.108 -0.555 0.830 -3.733 -9.089 -0.555 -9.089 -6.493 0.830 -9.089 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.00 0.00 0.00 1.00 1.33 0.00 1.33 1.00 0.00 1.33 24 24 14 1 11 1 11 24 24 24 24 24 14 24 14 15 22 11 Mo Mo O O O O O Mo Mo Mo Mo Mo O Mo O H Mo O 0.061 0.00 80 A 23.14 15.11 9.98 6.65 4.85 4.73 4.25 3.53 3.30 2.26 2.25 1.65 1.65 1.37 1.27 1.25 -1.17 1.08 1.06 2 3 1 1 1 1 1 3 1 1 1 2 1 2 1 1 2 1 1 S S D:xy D:yz P:x D:xz D:z2 S P:x P:x D:xy S S S D:x2-y2 P:x S P:z D:xz -4.108 0.830 -3.733 -3.733 -9.089 -3.733 -3.733 0.830 -9.089 -9.089 -3.733 -4.108 -6.493 2.471 -3.733 -9.089 24.654 -9.089 -3.733 1.00 0.00 1.00 1.00 1.33 1.00 1.00 0.00 1.33 1.33 1.00 1.00 1.00 0.00 1.00 1.33 0.00 1.33 1.00 24 24 24 24 1 22 24 22 11 14 22 22 16 16 23 5 1 5 24 Mo Mo Mo Mo O Mo Mo Mo O O Mo Mo H H Mo O O O Mo 0.132 0.00 81 A 14.26 9.00 7.95 6.24 5.70 4.92 4.60 4.51 3.71 3.18 2.83 2.69 2.61 2.42 2.35 1.93 1.84 1.79 1.70 1.67 1.43 1.38 1.32 1.29 1 3 2 2 1 3 3 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 D:xy S S S D:xz S S P:x P:x S P:x D:xz P:x D:xy D:x2-y2 D:z2 D:yz S D:yz S P:x S P:x P:x -3.733 0.830 -4.108 -4.108 -3.733 0.830 0.830 -9.089 -9.089 -4.108 -0.555 -3.733 -9.089 -3.733 -3.733 -3.733 -3.733 2.471 -3.733 -6.493 -9.089 -6.493 -9.089 -9.089 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.33 1.33 1.00 0.00 1.00 1.33 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.33 1.00 1.33 1.33 24 22 24 22 23 24 23 1 11 23 24 24 14 23 22 24 24 16 22 16 2 18 9 12 Mo Mo Mo Mo Mo Mo Mo O O Mo Mo Mo O Mo Mo Mo Mo H Mo H O H O O 0.289 0.00 82 A 26.43 24.49 11.04 6.05 4.78 4.18 3.60 3.17 3.10 -2.79 2.43 -2.08 1.09 2 3 2 3 1 2 1 1 1 2 2 2 1 S S S S S S D:xz D:xy S P:y S P:y P:z -4.108 0.830 -4.108 0.830 -6.493 2.471 -3.733 -3.733 -6.493 -0.555 2.471 -0.555 -9.089 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.33 23 23 22 22 21 21 22 24 17 23 17 22 13 Mo Mo Mo Mo H H Mo Mo H Mo H Mo O 0.314 0.00 83 A 21.90 13.55 10.26 6.57 5.36 4.43 3.48 3.32 3.26 2.62 1.84 1.65 1.38 1.35 1.31 1.29 1.28 -1.17 1.11 1.01 1 1 1 1 2 2 3 3 1 2 2 1 1 1 2 1 1 2 3 1 D:xz D:xy P:x P:x S P:x S S S S S D:xz D:z2 P:z S D:xy D:x2-y2 P:y S P:y -3.733 -3.733 -9.089 -9.089 -4.108 -0.555 0.830 0.830 -6.493 2.471 -4.108 -3.733 -3.733 -9.089 -4.108 -3.733 -3.733 -0.555 0.830 -9.089 1.00 1.00 1.33 1.33 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 0.00 0.00 1.33 23 23 9 2 24 23 24 23 17 17 23 22 23 2 22 24 22 23 22 9 Mo Mo O O Mo Mo Mo Mo H H Mo Mo Mo O Mo Mo Mo Mo Mo O 0.375 0.00 84 A 19.07 18.98 10.96 8.62 4.97 3.18 2.77 2.68 2.57 2.31 2.30 2.10 2.04 1.87 -1.82 1.74 1.47 1.23 -1.21 1.10 3 1 2 1 1 2 1 1 1 1 1 1 1 1 2 3 3 1 2 1 S D:xz S D:xy D:x2-y2 S P:x P:z S D:xy P:x P:z D:xz P:x P:y S S D:xy P:z S 0.830 -3.733 -4.108 -3.733 -3.733 -4.108 -9.089 -9.089 -6.493 -3.733 -9.089 -9.089 -3.733 -9.089 -0.555 0.830 0.830 -3.733 -0.555 -6.493 0.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.33 1.00 1.33 0.00 0.00 0.00 1.00 0.00 1.00 22 22 22 22 23 23 4 13 16 24 5 5 24 7 22 23 24 23 23 17 Mo Mo Mo Mo Mo Mo O O H Mo O O Mo O Mo Mo Mo Mo Mo H 0.689 0.00 85 A 16.53 14.02 7.08 6.98 6.83 6.82 4.94 4.32 4.05 -3.95 -3.29 3.26 3.06 2.88 2.69 1.90 1.85 1.38 1.36 1.29 1.21 1.21 1.15 -1.04 1 1 1 2 1 3 1 2 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 2 D:x2-y2 S P:y S D:yz S S S S P:z P:x S S D:xz S S S P:z P:z P:y D:xz P:y S D:xz -3.733 -6.493 -9.089 2.471 -3.733 0.830 -6.493 -4.108 2.471 -0.555 -0.555 2.471 2.471 -3.733 -6.493 -6.493 2.471 -9.089 -9.089 -9.089 -3.733 -9.089 -6.493 3.575 1.00 1.00 1.33 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.33 1.33 1.33 1.00 1.33 1.00 0.00 23 17 7 17 23 22 21 22 20 23 22 21 19 22 20 19 15 3 2 9 23 2 15 23 Mo H O H Mo Mo H Mo H Mo Mo H H Mo H H H O O O Mo O H Mo 0.967 0.00 86 A 9.48 9.37 9.22 7.81 7.24 7.17 6.52 6.39 5.92 4.61 4.37 3.90 -3.86 3.84 3.52 -3.45 -3.16 2.63 2.26 2.25 2.10 1.80 1.73 1.73 1.63 1.53 -1.48 1.47 -1.35 -1.18 2 2 1 1 1 2 2 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 2 S S S D:x2-y2 S S S S S D:x2-y2 D:yz S P:z S D:yz P:x P:z P:y P:z P:x P:x P:z P:z S D:xy S P:x P:y P:x P:z 2.471 2.471 -6.493 -3.733 -6.493 2.471 2.471 2.471 -6.493 -3.733 -3.733 -6.493 -0.555 -6.493 -3.733 -0.555 -0.555 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 2.471 -3.733 -6.493 9.585 -9.089 -0.555 9.585 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.00 1.00 0.00 1.33 0.00 0.00 16 17 16 23 21 21 20 15 17 22 23 20 23 15 22 22 22 7 10 4 9 9 2 19 23 19 4 3 23 10 H H H Mo H H H H H Mo Mo H Mo H Mo Mo Mo O O O O O O H Mo H O O Mo O 1.196 0.00 87 A 14.59 12.14 6.15 5.60 5.29 5.24 4.40 4.07 3.53 3.30 3.21 2.72 -2.69 2.35 2.25 2.20 2.14 1.70 1.69 -1.69 1.67 1.65 1.58 1.38 1.38 1.35 1.27 -1.20 1.19 1.15 1.02 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 D:yz D:x2-y2 P:y S S S S S P:x S P:x D:xz P:z D:yz S S S S D:z2 P:x D:xz P:x P:z P:y P:y D:xy S P:y P:y D:xy D:x2-y2 -3.733 -3.733 -9.089 -6.493 2.471 -6.493 -6.493 2.471 -9.089 2.471 -9.089 -3.733 -0.555 -3.733 -6.493 -6.493 2.471 2.471 -3.733 -0.555 -3.733 -9.089 -9.089 -9.089 -9.089 -3.733 -24.020 -0.555 -9.089 -3.733 -3.733 1.00 1.00 1.33 1.00 0.00 1.00 1.00 0.00 1.33 0.00 1.33 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.33 1.33 1.33 1.33 1.00 2.00 0.00 1.33 1.00 1.00 22 22 3 21 19 18 19 15 3 21 5 23 22 23 15 16 16 18 22 23 22 7 7 5 6 24 6 24 7 23 23 Mo Mo O H H H H H O H O Mo Mo Mo H H H H Mo Mo Mo O O O O Mo O Mo O Mo Mo 1.515 0.00 88 A 27.43 16.18 15.03 14.96 12.88 11.81 8.02 -7.84 -5.02 -4.86 -3.64 -3.12 2.71 2.71 2.36 2.30 2.24 -1.84 -1.75 1.50 1.30 1.18 1.16 1.08 1.04 1 2 2 1 1 2 2 2 2 2 2 2 1 2 2 3 1 2 2 1 2 2 1 1 3 S S S S S S S P:x P:y P:z D:xy P:y D:x2-y2 D:yz D:x2-y2 S P:y P:z P:x S D:x2-y2 D:yz P:x D:x2-y2 S -6.493 2.471 2.471 -6.493 -6.493 2.471 -4.108 -0.555 -0.555 -0.555 3.575 9.585 -3.733 3.575 3.575 0.830 -9.089 9.585 -0.555 -6.493 3.575 3.575 -9.089 -3.733 41.409 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 0.00 0.00 1.00 0.00 0.00 1.33 1.00 0.00 21 21 18 17 18 17 23 22 22 23 22 4 22 22 23 23 4 10 23 15 22 24 4 23 21 H H H H H H Mo Mo Mo Mo Mo O Mo Mo Mo Mo O O Mo H Mo Mo O Mo H 2.181 0.00 89 A 30.82 26.21 18.28 14.73 -6.98 -4.69 4.08 4.02 -4.01 -3.31 -2.96 -2.26 2.21 1.95 1.83 1.83 1.81 1.58 -1.56 -1.56 -1.48 1.45 1.41 -1.30 1.29 1.18 1.17 1.07 1.07 1.05 -1.04 2 1 1 2 2 2 2 2 2 2 2 2 1 1 1 2 1 2 2 2 2 2 2 2 1 2 2 2 1 1 2 S S S S P:y P:z S D:xy D:xz P:z P:x P:y S P:x P:z P:y D:xz D:yz P:z S P:x S D:yz P:y D:x2-y2 D:xz P:x S D:xz P:y P:y 2.471 -6.493 -6.493 2.471 -0.555 -0.555 2.471 3.575 3.575 -0.555 -0.555 9.585 -6.493 -9.089 -9.089 -0.555 -3.733 3.575 9.585 -4.108 9.585 2.471 3.575 9.585 -3.733 3.575 9.585 2.471 -3.733 -9.089 9.585 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.33 1.33 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.33 0.00 19 19 16 16 24 22 18 24 23 23 23 12 17 2 2 22 23 23 2 24 2 17 22 13 23 22 7 20 22 3 1 H H H H Mo Mo H Mo Mo Mo Mo O H O O Mo Mo Mo O Mo O H Mo O Mo Mo O H Mo O O 2.318 0.00 90 A 27.18 26.49 18.76 12.11 -10.60 10.50 8.48 -6.04 4.74 -4.71 4.54 3.28 2.92 -2.49 1.98 -1.82 -1.82 -1.79 -1.77 1.49 1.42 1.30 -1.19 1.17 1.13 -1.00 2 1 1 2 2 2 1 2 1 2 2 2 2 2 2 2 2 1 2 3 3 2 2 2 2 2 S S S S S S S S S P:z S D:x2-y2 D:x2-y2 P:y D:xz S P:y S P:x S S D:xz S P:z P:z P:x 2.471 -6.493 -6.493 2.471 -4.108 2.471 -6.493 -4.108 -6.493 -0.555 2.471 3.575 3.575 9.585 3.575 -4.108 -0.555 -6.493 9.585 0.830 0.830 3.575 24.654 -0.555 -0.555 -0.555 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 15 16 16 23 19 19 24 18 22 18 22 23 9 23 22 23 20 8 24 23 22 14 23 24 23 H H H H Mo H H Mo H Mo H Mo Mo O Mo Mo Mo H O Mo Mo Mo O Mo Mo Mo 2.566 0.00 91 A 28.47 21.21 8.44 7.56 -6.18 6.15 4.80 4.69 4.47 4.44 -3.10 3.01 2.85 -2.63 -2.20 2.18 -2.13 1.78 1.78 1.66 1.66 1.61 -1.55 1.53 -1.47 1.40 1.38 -1.33 1.22 1.16 -1.15 1.12 2 1 1 2 2 1 1 2 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 2 2 2 2 2 1 2 2 1 S S S D:xy P:y S S S S S D:yz P:z P:x P:z P:x S P:z D:x2-y2 S D:yz S D:xz S D:yz P:y P:y D:x2-y2 P:x D:xz D:yz P:x P:x 2.471 -6.493 -6.493 3.575 -0.555 -6.493 -6.493 2.471 2.471 2.471 3.575 -0.555 -0.555 -0.555 9.585 -6.493 9.585 3.575 2.471 -3.733 -6.493 3.575 -4.108 3.575 9.585 -0.555 3.575 9.585 -3.733 3.575 9.585 -9.089 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.33 18 18 17 22 22 19 15 17 15 19 22 24 24 22 11 16 6 22 16 22 21 23 23 23 6 23 23 3 22 24 8 3 H H H Mo Mo H H H H H Mo Mo Mo Mo O H O Mo H Mo H Mo Mo Mo O Mo Mo O Mo Mo O O Feb22-2024 11:50:14 Nodes: 1 Procs: 1 Feb22-2024 11:50:15 Nodes: 1 Procs: 1 0 Feb22-2024 11:50:16 Nodes: 1 Procs: 1 Feb22-2024 11:50:17 Nodes: 1 Procs: 1 Hydrogen (TZP) 0 Feb22-2024 11:50:17 Nodes: 1 Procs: 1 Feb22-2024 11:50:18 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb22-2024 11:50:19 Nodes: 1 Procs: 12 *** (NO TITLE) *** -3