NOSYM -1 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar22-2023 16:13:58 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP TZP 526.7859609999999 AuxInfo=1/0/N:3;4;6;15,17,13,16,14;1;2;5;7;8;9;10;11;12/E:;;;(1,2)(3,4);;;;;;;;;/CRV:;;;3.1,4.1,5.4;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1P4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8569,.1539,-1.3896;1.0719,1.5187,-1.5582;-.7887,1.7366,-1.1433;-1.0575,-1.5964,-1.1106;.8366,-1.7304,-1.4733;1.9591,-.1779,-1.2383;-1.5652,-2.4358,.3067;3.0172,-.2838,-2.5995;3.0049,-.211,.1313;-1.3547,2.7696,-2.4047;-1.0751,2.6283,.3234;-1.7364,-2.4973,-2.42;.0877,-.0152,.3453;-.0177,.1264,1.9218;1.0824,-.9061,2.4989;-1.3793,-.0432,2.5121;.6861,1.5475,2.2659;.1645,2.2495,1.8027;.7329,-1.326,3.3122;/R:/0/N:3,4,6,10,11,7,12,8,9,1,2,5;15,17,13,16,14/E:(1,2,3)(4,5,6,7,8,9)(10,11,12);(1,2)(3,4)/CRV:4.1,5.1,6.1,7.1,8.1,9.1;3.1,4.1,5.4 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Mar22-2023 16:13:56 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar22-2023 16:13:55 1 1 Molybdenum TZP 3d t21.P ADF 2019 Mar22-2023 16:13:53 1 1 Phosphorus TZP 1s t21.H ADF 2019 Mar22-2023 16:13:52 1 1 Hydrogen TZP 74.72 7.34 83.81 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 -9.491 -9.293 -9.280 -9.022 -8.908 -8.781 -8.685 -8.658 -8.363 -8.111 -3.658 -3.407 -3.244 -3.147 -2.658 -2.640 -1.892 -1.481 -1.375 -1.344 A A A A A A A A A A A A A A A A A A A A 0.00000000025456 0.00017407219069 0.00008961436836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O Mo Mo O Mo O O O O O O O P O O O H H -1.0123 -1.0141 2.4544 2.4355 -1.0140 2.4399 -0.7450 -0.7344 -0.7429 -0.7329 -0.8087 -0.7366 -1.1467 2.1377 -0.7663 -0.9233 -0.7812 0.3373 0.3536 1.9524 1.9531 1.9385 1.9423 1.9522 1.9394 1.9837 1.9798 1.9828 1.9809 1.9809 1.9791 1.8896 2.5730 1.8716 1.9051 1.8675 0.5438 0.5595 5.0304 5.0309 6.1000 6.0983 5.0319 6.0961 4.7255 4.7199 4.7244 4.7170 4.7933 4.7230 5.2235 7.4970 4.8521 4.9768 4.8705 0.1189 0.0869 0.0296 0.0300 3.5071 3.5240 0.0299 3.5246 0.0358 0.0347 0.0357 0.0350 0.0346 0.0345 0.0336 0.7922 0.0425 0.0414 0.0432 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 O O Mo Mo O Mo O O O O O O O P O O O H H -1.241898 -1.241490 3.227467 3.221827 -1.241892 3.224328 -1.007701 -0.997372 -1.001097 -0.993969 -0.996158 -1.000160 -1.187906 2.071974 -0.533615 -0.959403 -0.564689 0.089812 0.131940 -0.997466 -0.990000 2.424376 2.429156 -0.994790 2.431759 -0.745846 -0.748972 -0.740004 -0.736515 -0.769673 -0.752584 -0.988739 1.658753 -0.672994 -0.893423 -0.687414 0.362490 0.411885 -1.053162 -1.054974 2.464950 2.446280 -1.058429 2.447916 -0.731548 -0.724943 -0.732545 -0.707451 -0.832861 -0.730046 -0.956225 1.650911 -0.607478 -0.887880 -0.804148 0.505874 0.365760 1.61305442 0.21591323 1.24146725 2.04690108 -7.97686062 -1.97971097 7.03603934 6.60159605 -5.39253236 1.37526457 -115.6891 158.9334 -61.4348 -155.6807 -2.4367 -176.3078 -26.361 2.00 20 A 41.54 18.53 18.39 6.44 1.91 1.64 1.41 1.03 1 1 1 1 1 1 1 1 S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2 3 1 12 8 6 10 11 O O O O O O O O -26.139 2.00 21 A 45.67 26.11 18.24 2.33 1.68 1.47 -1.28 1 1 1 1 1 1 2 S S S D:xy S D:x2-y2 S -26.243 -26.243 -26.243 -3.809 -26.243 -3.809 -4.066 2.00 2.00 2.00 1.00 2.00 1.00 1.00 2 3 1 16 4 14 15 O O O Mo O Mo Mo -26.092 2.00 22 A 49.67 39.81 2.53 1.44 1.17 1 1 1 1 1 S S D:x2-y2 S S -26.243 -26.243 -3.809 -26.243 -26.243 2.00 2.00 1.00 2.00 2.00 1 3 15 8 6 O O Mo O O -26.013 2.00 23 A 62.24 10.38 5.25 3.91 3.03 2.48 1.78 1.62 1.62 1.35 1.22 1.02 1 1 2 1 1 2 1 1 2 1 1 1 S S P:x S P:x P:z S S S S S D:x2-y2 -26.243 -26.243 -5.557 -26.243 -9.877 -5.557 -26.243 -26.243 -15.324 -26.243 -26.243 11.640 2.00 2.00 1.00 2.00 1.33 1.00 2.00 2.00 2.00 2.00 2.00 0.00 12 10 17 3 12 17 11 2 17 1 13 17 O O P O O P O O P O O P -25.270 2.00 24 A 58.04 29.19 2.66 1.50 1.25 -1.07 1.06 1 1 1 1 1 2 1 S S D:z2 S P:y S S -26.243 -26.243 -3.809 -26.243 -40.889 -4.066 -26.243 2.00 2.00 1.00 2.00 2.00 1.00 2.00 8 7 14 1 14 14 4 O O Mo O Mo Mo O -25.180 2.00 25 A 42.86 23.24 13.25 11.95 1.85 1.15 1.02 1 1 1 1 1 1 1 S S S S D:z2 P:x D:x2-y2 -26.243 -26.243 -26.243 -26.243 -3.809 -40.889 -3.809 2.00 2.00 2.00 2.00 1.00 2.00 1.00 5 6 9 4 16 16 16 O O O O Mo Mo Mo -25.154 2.00 26 A 53.79 29.73 5.91 4.16 2.29 1.51 1.25 1 1 1 1 1 1 1 S S D:yz S P:z S D:xz -26.243 -26.243 -3.809 -26.243 -40.889 -26.243 -3.809 2.00 2.00 1.00 2.00 2.00 2.00 1.00 7 8 14 9 14 4 14 O O Mo O Mo O Mo -25.140 2.00 27 A 30.56 28.14 18.16 7.45 5.81 1.70 1.45 1 1 1 1 1 1 1 S S S S S D:z2 S -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 2.00 2.00 2.00 2.00 2.00 1.00 2.00 9 4 5 7 6 15 3 O O O O O Mo O -25.065 2.00 28 A 54.57 26.61 7.31 4.99 2.62 2.38 1 1 1 1 1 1 S S D:xz S S P:z -26.243 -26.243 -3.809 -26.243 -26.243 -40.889 2.00 2.00 1.00 2.00 2.00 2.00 6 5 16 9 4 16 O O Mo O O Mo -25.048 2.00 29 A 43.66 37.40 5.01 4.58 2.44 2.31 2.24 1 1 1 1 1 1 1 S S D:yz S P:z S D:xz -26.243 -26.243 -3.809 -26.243 -40.889 -26.243 -3.809 2.00 2.00 1.00 2.00 2.00 2.00 1.00 4 9 15 6 15 5 15 O O Mo O Mo O Mo -17.209 2.00 30 A 19.56 13.55 12.71 11.89 9.83 4.83 4.09 3.40 3.37 3.08 2.78 1.20 1 1 1 2 1 1 2 1 1 3 1 2 P:y P:y P:z S P:z S P:x S S S S S -9.877 -9.877 -9.877 -15.324 -9.877 -6.641 -5.557 -26.243 -6.641 3.569 -26.243 2.836 1.33 1.33 1.33 2.00 1.33 1.00 1.00 2.00 1.00 0.00 2.00 0.00 13 11 11 17 10 19 17 10 18 17 12 19 O O O P O H P O H P O H -14.781 2.00 31 A 27.80 21.59 6.77 6.14 5.05 4.66 3.38 1.81 1.57 1.25 1.19 1.07 1.04 1.00 1 1 1 1 1 2 2 2 1 1 3 1 3 1 P:y P:z S P:z P:z P:z P:y S S P:x P:z P:z 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O O O P O -12.597 2.00 37 A 18.65 17.59 10.70 6.60 5.98 5.02 3.72 3.48 3.11 2.95 2.84 2.77 2.53 2.47 2.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x D:x2-y2 D:xy P:y D:yz P:y D:xy D:xz P:x D:x2-y2 P:y P:x D:xz D:xy -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 1.33 1.33 1.33 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.00 1 3 2 15 16 2 16 6 14 14 8 14 3 4 15 15 O O O Mo Mo O Mo O Mo Mo O Mo O O Mo Mo -12.482 2.00 38 A 15.05 10.06 9.23 5.21 5.18 4.92 4.39 4.37 4.26 4.23 2.97 2.51 2.35 2.24 1.77 1.64 1.60 1.44 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z D:yz D:yz P:y P:z P:y P:z P:x P:x P:x D:xy P:x D:z2 D:x2-y2 P:x P:z P:x D:xy P:z -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1 15 14 2 4 3 8 7 11 10 14 9 16 16 12 9 2 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P:x D:yz P:y D:xy P:x P:y P:x P:z P:x P:y P:y P:z P:x D:x2-y2 P:y P:y D:yz -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -5.557 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.00 3 2 15 5 9 16 14 3 11 16 8 15 13 4 7 13 3 2 17 4 4 16 12 9 15 O O Mo O O Mo Mo O O Mo O Mo O O O O O O P O O Mo O O Mo -12.047 2.00 41 A 11.22 10.92 8.67 5.05 4.77 4.03 3.71 3.59 3.20 3.15 3.14 3.08 3.02 2.88 2.53 2.31 2.02 1.95 1.74 1.68 1.60 1.27 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:x D:z2 P:y P:z P:x P:y P:y D:x2-y2 D:z2 D:xz D:x2-y2 P:y P:x P:x P:y P:y P:z D:x2-y2 D:z2 P:x D:yz -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.33 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9.27 7.18 2.85 2.08 1.02 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:z P:x P:y D:xy -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 11.640 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 12 12 10 13 13 12 10 17 O O O O O O O P -3.658 0.00 69 A 17.55 15.57 12.02 8.63 3.53 3.36 2.96 2.94 2.85 2.84 2.31 2.30 2.25 1.88 1.30 1.11 1.10 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 D:x2-y2 D:xy D:xy D:x2-y2 P:x P:z P:y P:z P:y P:z P:z P:z P:z D:x2-y2 P:x P:x D:x2-y2 P:z P:y -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -0.074 4.032 -9.877 -0.074 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 0.00 0.00 1.33 0.00 16 15 14 14 1 7 3 5 2 9 6 4 8 15 2 16 16 1 14 Mo Mo Mo Mo O O O O O O O O O Mo O Mo Mo O Mo -3.407 0.00 70 A 13.90 13.25 9.73 8.31 7.49 6.61 4.89 4.57 4.37 3.32 2.72 2.69 2.58 1.76 1.73 1.56 1.42 1.37 1.33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 D:xz D:yz P:y P:x D:xz P:x D:xy D:yz D:x2-y2 D:yz P:y D:x2-y2 P:x P:y 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O Mo Mo Mo -3.147 0.00 72 A 22.15 11.33 6.12 6.02 6.01 3.85 3.13 2.90 2.86 2.61 2.03 2.02 1.90 1.82 1.69 1.46 1.38 1.21 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 D:xy D:x2-y2 D:x2-y2 P:z D:yz D:xz P:y P:z D:x2-y2 P:x P:z D:xz P:x D:xy P:y D:z2 P:y D:yz P:x -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 4.032 -9.877 -3.809 -9.877 -3.809 -9.877 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.33 1.00 1.33 0.00 1.33 1.00 1.33 1.00 1.33 15 16 14 4 16 14 6 6 15 8 9 15 4 15 9 15 8 14 3 Mo Mo Mo O Mo Mo O O Mo O O Mo O Mo O Mo O Mo O -2.658 0.00 73 A 18.33 8.52 7.31 5.49 4.76 4.13 3.89 3.39 3.06 3.03 2.83 2.74 2.73 2.72 2.67 2.41 2.12 2.08 1.73 1.49 1.32 1.32 1.23 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 D:xz P:x D:xz P:x P:z D:x2-y2 D:yz P:z D:yz D:xy D:z2 D:xz D:z2 D:yz D:x2-y2 P:x D:xy P:y D:x2-y2 P:y P:x P:x P:y D:xz P:z -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 4.032 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 4.032 -9.877 1.00 1.33 1.00 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 0.00 1.33 14 7 15 9 1 14 14 2 15 15 16 14 15 16 16 8 14 4 15 7 6 5 5 15 5 Mo O Mo O O Mo Mo O Mo Mo Mo Mo Mo Mo Mo O Mo O Mo O O O O Mo O -2.640 0.00 74 A 22.65 10.19 9.81 6.05 5.47 5.15 4.89 4.29 3.31 3.27 3.03 2.73 2.71 2.27 1.54 1.38 1.36 1.08 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 D:yz P:y D:xz D:yz P:z D:xy D:x2-y2 P:y D:yz P:x D:z2 P:x P:y P:z D:xz P:y D:x2-y2 P:z -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 4.032 -9.877 -3.809 -9.877 -9.877 -9.877 4.032 -9.877 -3.809 -9.877 1.00 1.33 1.00 1.00 1.33 1.00 1.00 1.33 0.00 1.33 1.00 1.33 1.33 1.33 0.00 1.33 1.00 1.33 16 5 15 15 3 16 15 9 16 9 14 4 6 2 15 7 14 7 Mo O Mo Mo O Mo Mo O Mo O Mo O O O Mo O Mo O -1.892 0.00 75 A 13.79 13.38 8.12 6.79 6.67 6.07 5.31 4.71 4.61 4.30 4.17 4.11 4.04 2.28 2.26 1.86 1.24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy 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10.27 7.02 6.59 6.17 5.08 4.87 3.54 3.52 2.25 2.14 1.87 1.84 1.63 1.44 1.24 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 D:z2 D:x2-y2 D:xy D:xy D:z2 P:x P:y D:x2-y2 P:y P:y P:x P:x P:x P:x P:x D:z2 P:y D:x2-y2 D:xy -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 4.032 -9.877 4.032 4.032 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.00 0.00 15 14 14 16 16 1 4 15 2 9 6 2 8 7 5 15 6 16 15 Mo Mo Mo Mo Mo O O Mo O O O O O O O Mo O Mo Mo -1.344 0.00 78 A 14.59 13.93 11.06 7.95 7.09 5.30 4.47 3.90 3.11 2.98 1.85 1.85 1.75 1.64 1.48 1.40 1.34 1.09 -1.06 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 D:xy D:x2-y2 D:z2 D:z2 P:y D:z2 P:x P:x P:x P:x D:xy P:y P:y S P:x P:z P:x P:y S P:y D:x2-y2 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -26.243 -9.877 -9.877 -9.877 -9.877 26.213 -9.877 4.032 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 2.00 1.33 1.33 1.33 1.33 0.00 1.33 0.00 16 15 16 15 3 14 4 6 9 5 15 6 8 3 1 3 3 7 3 5 16 Mo Mo Mo Mo O Mo O O O O Mo O O O O O O O O O Mo -0.447 0.00 79 A 13.77 10.93 6.33 4.55 4.39 3.95 3.69 3.53 3.44 3.26 2.89 2.53 2.52 2.47 2.19 2.17 1.90 1.87 1.62 1.60 1.54 1.50 1.46 1.39 1.36 1.28 1.16 1.04 1 1 1 1 3 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 D:z2 D:yz P:z P:y S D:xy P:y D:xy S P:y D:yz D:xz P:z P:z D:x2-y2 D:z2 P:y P:y S P:y P:z S D:xy D:x2-y2 S D:x2-y2 P:x P:z -3.809 -3.809 -9.877 -9.877 1.117 -3.809 -9.877 -3.809 -4.066 -9.877 -3.809 -3.809 -0.074 -9.877 -3.809 -3.809 -9.877 -9.877 -4.066 -9.877 -9.877 -6.641 -3.809 -3.809 2.836 -3.809 -9.877 -9.877 1.00 1.00 1.33 1.33 0.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 0.00 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.00 0.00 1.00 1.33 1.33 14 14 8 1 14 16 2 15 14 8 16 15 14 7 14 15 3 6 16 4 2 18 14 15 18 16 2 1 Mo Mo O O Mo Mo O Mo Mo O Mo Mo Mo O Mo Mo O O Mo O O H Mo Mo H Mo O O -0.374 0.00 80 A 11.74 10.44 9.85 9.48 9.25 6.63 6.45 5.53 2.78 2.46 2.44 2.32 1.94 1.85 -1.65 1.64 1.54 1.36 1.32 1.28 1.17 1.12 3 2 2 2 3 3 1 1 1 1 2 1 1 1 3 1 1 1 1 1 2 1 S S S S S S D:xz D:z2 D:xz P:x S P:z S P:x S P:z D:x2-y2 D:x2-y2 P:x D:x2-y2 P:z P:z 1.117 -4.066 -4.066 -4.066 1.117 1.117 -3.809 -3.809 -3.809 -9.877 2.836 -9.877 -6.641 -9.877 3.569 -9.877 -3.809 -3.809 -9.877 -3.809 -0.074 -9.877 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.33 0.00 1.33 1.00 1.33 0.00 1.33 1.00 1.00 1.33 1.00 0.00 1.33 16 15 14 16 15 14 16 16 15 6 19 6 19 2 17 3 16 14 3 15 16 5 Mo Mo Mo Mo Mo Mo Mo Mo Mo O H O H O P O Mo Mo O Mo Mo O -0.324 0.00 81 A 10.83 7.68 6.68 6.34 4.50 4.22 3.90 3.68 3.43 3.17 3.07 2.82 2.72 2.64 2.57 2.35 2.34 2.33 2.20 1.82 1.80 1.57 1.55 1.53 1.46 1.25 1.08 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 D:z2 D:yz D:z2 P:x P:z D:x2-y2 D:x2-y2 P:x D:xz S D:xz D:x2-y2 D:xy P:x P:z P:x D:xy P:x D:xy P:z P:x P:y P:z P:y S P:y P:z -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -3.809 1.117 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -0.074 -9.877 -4.066 -9.877 -9.877 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.00 0.00 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 0.00 1.33 1.00 1.33 1.33 15 15 16 3 4 16 15 2 16 15 14 14 14 4 6 6 16 1 15 1 8 1 15 3 15 4 9 Mo Mo Mo O O Mo Mo O Mo Mo Mo Mo Mo O O O Mo O Mo O O O Mo O Mo O O 0.138 0.00 82 A 12.86 11.70 6.86 6.68 5.32 3.81 3.78 3.45 3.43 3.31 3.31 3.01 2.98 2.97 2.94 2.90 2.68 2.53 2.15 -1.92 1.86 1.74 1.61 1.58 -1.58 1.47 1.40 1.35 1 1 1 1 2 3 1 1 1 2 2 1 1 3 2 3 1 1 1 3 3 1 1 1 2 2 2 1 D:yz D:xz D:yz S S S D:xz P:z P:z P:z P:z P:z P:z S P:z S P:z D:xz P:z S P:z S P:z P:z S S S P:z -3.809 -3.809 -3.809 -6.641 2.836 1.117 -3.809 -9.877 -9.877 -0.074 -0.074 -9.877 -9.877 1.117 -0.074 1.117 -9.877 -3.809 -9.877 3.569 2.544 -26.243 -9.877 -9.877 26.213 -4.066 -15.324 -9.877 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.33 1.33 0.00 0.00 1.33 1.33 0.00 0.00 0.00 1.33 1.00 1.33 0.00 0.00 2.00 1.33 1.33 0.00 1.00 2.00 1.33 14 16 15 19 19 16 15 7 8 14 15 4 6 14 16 15 5 14 9 17 17 10 3 1 10 16 17 2 Mo Mo Mo H H Mo Mo O O Mo Mo O O Mo Mo Mo O Mo O P P O O O O Mo P O 0.396 0.00 83 A 16.35 10.33 9.18 5.16 4.22 4.18 3.89 3.45 3.20 3.05 2.98 2.77 2.71 2.67 2.63 2.33 2.27 -2.01 1.91 1.53 1.49 1.46 -1.38 -1.37 -1.26 1.16 1.13 1.11 1.11 1.11 1.04 2 1 1 2 3 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 3 1 1 1 1 S D:yz D:xz S S S P:y P:z D:yz D:xy S S D:xz P:z P:y P:y D:z2 P:y P:x P:z D:z2 D:xy P:y P:y P:y D:x2-y2 S P:z P:x P:z D:x2-y2 -4.066 -3.809 -3.809 -4.066 1.117 -4.066 -9.877 -9.877 -3.809 -3.809 -6.641 2.836 -3.809 -9.877 -9.877 -9.877 -3.809 10.312 -9.877 -9.877 -3.809 -3.809 10.312 -0.074 -0.074 -3.809 1.117 -9.877 -9.877 -9.877 -3.809 1.00 1.00 1.00 1.00 0.00 1.00 1.33 1.33 1.00 1.00 1.00 0.00 1.00 1.33 1.33 1.33 1.00 0.00 1.33 1.33 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.33 1.33 1.33 1.00 14 14 16 15 14 16 1 7 15 14 18 18 14 5 7 2 14 1 2 6 16 15 2 14 15 16 15 9 5 8 14 Mo Mo Mo Mo Mo Mo O O Mo Mo H H Mo O O O Mo O O O Mo Mo O Mo Mo Mo Mo O O O Mo 0.492 0.00 84 A 21.89 15.38 11.63 7.55 6.25 4.96 4.25 3.51 3.16 3.11 2.45 2.02 -1.97 1.97 -1.94 -1.81 1.80 1.73 1.71 1.42 1.36 1.16 1.14 1.13 1.01 2 2 1 1 3 3 1 1 1 1 1 1 2 1 2 2 1 1 3 1 2 1 1 1 1 S S D:xz D:yz S S D:xz P:z P:z P:x D:z2 P:z P:x P:x P:x P:x D:z2 P:z P:x D:xy P:x P:x P:y P:y P:x -4.066 -4.066 -3.809 -3.809 1.117 1.117 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 10.312 -9.877 -0.074 -0.074 -3.809 -9.877 2.544 -3.809 -5.557 -9.877 -9.877 -9.877 -9.877 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.33 1.33 1.33 1.00 1.33 0.00 1.33 0.00 0.00 1.00 1.33 0.00 1.00 1.00 1.33 1.33 1.33 1.33 15 16 16 15 15 16 15 5 9 3 16 6 3 5 16 15 15 4 17 15 17 9 1 9 2 Mo Mo Mo Mo Mo Mo Mo O O O Mo O O O Mo Mo Mo O P Mo P O O O O 0.556 0.00 85 A 38.37 26.10 9.47 7.71 5.72 -4.74 3.45 3.17 -2.76 2.50 2.42 -2.26 2.18 -2.14 2.12 2.06 -1.92 1.36 -1.33 -1.31 -1.28 1.10 1.06 1.04 1.03 2 3 2 1 3 2 2 1 3 2 1 2 3 2 1 1 2 1 3 2 2 1 1 1 1 S S S D:yz S P:y S S P:y S P:z P:y S P:x D:xy D:xz P:x D:yz P:x P:y S D:xz P:z P:y S -4.066 1.117 -4.066 -3.809 1.117 -0.074 2.836 -6.641 2.544 -4.066 -9.877 -0.074 1.117 -0.074 -3.809 -3.809 -0.074 -3.809 2.544 -0.074 26.213 -3.809 -9.877 -9.877 -26.243 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.33 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.33 1.33 2.00 14 14 16 14 16 14 19 19 17 15 7 15 15 16 14 14 14 15 17 16 7 16 8 10 7 Mo Mo Mo Mo Mo Mo H H P Mo O Mo Mo Mo Mo Mo Mo Mo P Mo O Mo O O O 0.586 0.00 86 A 25.52 17.52 15.75 13.54 8.12 6.23 -5.06 3.53 -3.40 2.72 2.34 2.24 -1.87 1.74 1.42 1.31 -1.17 1.10 -1.09 1.03 2 2 3 3 1 1 2 1 2 1 1 1 2 1 1 1 2 1 3 1 S S S S D:xz D:yz P:x D:xz P:x P:z P:z D:xy P:y S P:z D:x2-y2 P:x P:z P:x P:x -4.066 -4.066 1.117 1.117 -3.809 -3.809 -0.074 -3.809 -0.074 -9.877 -9.877 -3.809 -0.074 -6.641 -9.877 -3.809 -0.074 -9.877 2.544 -9.877 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.33 1.33 1.00 0.00 1.00 1.33 1.00 0.00 1.33 0.00 1.33 16 15 16 15 16 15 16 15 15 9 5 15 15 19 4 16 14 6 17 10 Mo Mo Mo Mo Mo Mo Mo Mo Mo O O Mo Mo H O Mo Mo O P O 0.678 0.00 87 A 28.46 20.64 8.51 8.36 7.00 6.52 5.48 3.74 3.30 -2.69 2.37 -1.90 1.65 1.64 -1.61 -1.29 1.21 1.08 1.06 1 2 3 2 1 3 2 1 3 3 2 2 2 1 2 2 1 1 2 S S S S S P:z S D:yz S S S P:z P:z D:xz S S P:z D:xz P:z -6.641 2.836 1.117 -4.066 -6.641 2.544 2.836 -3.809 1.117 3.569 -4.066 10.312 -5.557 -3.809 -4.066 26.213 -9.877 -3.809 -0.074 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.33 1.00 0.00 19 19 15 15 18 17 18 15 16 17 16 11 17 15 14 11 9 16 16 H H Mo Mo H P H Mo Mo P Mo O P Mo Mo O O Mo Mo 1.774 0.00 88 A 39.30 33.61 17.11 -7.29 5.11 -4.61 3.47 2.75 -2.41 2.34 -1.81 1.78 -1.75 1.67 1.63 -1.54 1.22 -1.20 -1.20 1 2 1 3 2 2 2 2 2 2 2 4 2 2 2 3 1 3 2 S S S P:y S P:y S P:z P:y D:yz P:z P:y S D:yz S P:z P:z S P:y -6.641 2.836 -6.641 2.544 2.836 -5.557 -4.066 -0.074 10.312 4.032 10.312 20.445 26.213 4.032 -4.066 2.544 -9.877 1.117 10.312 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.33 0.00 0.00 18 18 19 17 19 17 14 14 13 15 8 17 13 16 15 17 8 14 11 H H H P H P Mo Mo O Mo O P O Mo Mo P O Mo O Mar22-2023 16:13:52 Nodes: 1 Procs: 1 Mar22-2023 16:13:52 Nodes: 1 Procs: 1 0 Mar22-2023 16:13:53 Nodes: 1 Procs: 1 Mar22-2023 16:13:53 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar22-2023 16:13:54 Nodes: 1 Procs: 1 Mar22-2023 16:13:55 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar22-2023 16:13:56 Nodes: 1 Procs: 1 Mar22-2023 16:13:56 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar22-2023 16:13:58 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1