NOSYM -4 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 11:19:53 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 975.3510000000006 AuxInfo=1/1/N:20;19;6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;1;5/rA:21nWHWWWO1OO1OO1O3O1OO1O1OO1O1OOH/rB:;;;;s1;s1s5;s4;s1s3;s1;s1s4s5;s5;s3s4;s4;s4;s4s5;s3;s3;s5;s1s2;s19;/rC:13.8269,10.4923,2.2225;12.7481,12.739,2.929;11.7325,11.5988,5.0595;9.4893,10.4876,2.2669;11.7046,8.0733,2.6211;14.0498,10.3448,.4827;13.5897,8.5912,2.6794;9.7175,12.2198,1.959;13.1684,10.6857,4.4249;15.4861,10.6431,2.8048;11.6359,9.9624,2.1141;11.6801,7.0123,1.2242;10.2214,10.8278,4.415;7.8632,10.3741,2.9957;9.2123,9.8409,.6292;9.9479,8.3538,3.0028;11.8917,13.2711,4.4361;11.7174,11.5817,6.8403;12.0592,7.0079,4.2308;13.2531,12.3525,2.161;11.2367,6.7365,4.6835;/R:/0/N:17,18,19,12,20,6,10,8,14,15,9,13,7,16,11,3,5,1,4/E:(1,2)(6,7)(8,9,10)/CRV:1.1,2.1,4.1,6.1,7.1,8.1,9.1,10.1,15.3 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Jun23-2023 11:19:48 1 1 Tungsten TZP 4d t21.H ADF 2019 Jun23-2023 11:19:45 1 1 Hydrogen TZP t21.O ADF 2019 Jun23-2023 11:19:46 1 1 Oxygen TZP 1s 228.55 16.11 248.43 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -7.454 -7.425 -7.326 -7.285 -7.228 -7.149 -6.975 -6.651 -6.559 -6.373 -1.821 -0.951 -0.621 -0.563 -0.420 -0.123 -0.059 0.069 0.148 0.339 A A A A A A A A A A A A A A A A A A A A 0.00000000022624 0.00016297560091 0.00017883392191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 W H W W W O O O O O O O O O O O O O O O H 2.5660 0.2965 2.4743 2.4316 2.6404 -0.8995 -1.0806 -0.9459 -1.0544 -0.9124 -1.1907 -0.8977 -1.0517 -0.9817 -0.9648 -1.0137 -1.0021 -0.9780 -0.8782 -0.8757 0.3184 2.1083 0.5523 2.0773 2.1246 2.0841 1.9517 1.9415 1.9475 1.9484 1.9505 1.9388 1.9563 1.9468 1.9424 1.9432 1.9492 1.9535 1.9488 1.8776 1.8686 0.5783 6.0860 0.1511 6.1466 6.1043 6.0893 4.9156 5.1082 4.9678 5.0751 4.9305 5.2207 4.9079 5.0748 5.0111 4.9925 5.0323 5.0165 4.9992 4.9688 4.9778 0.1033 3.2096 0.0000 3.2738 3.3100 3.1562 0.0323 0.0309 0.0305 0.0309 0.0315 0.0313 0.0335 0.0301 0.0282 0.0292 0.0322 0.0321 0.0301 0.0318 0.0293 0.0000 14.0300 0.0000 14.0279 14.0295 14.0301 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 W H W W W O O O O O O O O O O O O O O O H 2.582111 0.029892 2.452425 2.528162 2.554346 -0.928301 -1.020373 -0.982941 -1.029132 -0.942343 -1.085033 -0.923180 -1.034017 -1.018198 -1.010959 -0.985052 -0.931328 -1.017286 -0.641903 -0.688270 0.091379 2.045195 0.315591 1.949874 2.025889 2.015818 -0.829560 -0.832997 -0.884591 -0.851732 -0.847288 -0.714805 -0.806466 -0.828390 -0.939880 -0.939764 -0.821792 -0.852516 -0.911649 -0.850315 -0.830691 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2.93 2.31 2.26 2.25 2.25 1.66 1.66 1.43 1.36 1.16 1.16 1.14 1.07 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 P:x P:x P:z P:y P:y P:z P:x P:z P:y P:y P:x D:xy P:x P:x P:x P:z P:z P:z P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 17 21 15 15 15 17 8 9 21 21 9 11 3 18 13 7 17 19 13 11 9 O O O O O O O O O O O O O W O O O O O O O O -8.206 2.00 88 A 11.30 7.84 7.79 5.83 5.83 5.10 5.09 4.38 4.15 3.70 3.51 3.51 2.38 2.17 2.11 1.96 1.94 1.67 1.57 1.33 1.21 1.04 1.02 1.01 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 P:x P:y P:y P:z P:z P:z P:y P:x P:z P:y P:y P:y P:z P:x P:y P:x P:y P:z P:y D:xy P:y P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 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6.64 5.55 4.60 4.52 4.28 3.21 2.89 2.34 2.20 1.90 1.88 1.67 1.60 1.48 1.35 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:x P:y P:y P:z P:z P:z P:x P:z P:y P:x P:z P:z P:x P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 16 14 19 16 18 9 7 15 18 10 9 7 21 10 9 14 13 8 15 O O O O O O O O O O O O O O O O O O O -7.855 2.00 91 A 12.57 6.52 6.19 5.68 4.88 4.85 4.65 4.53 4.43 4.16 3.76 3.33 3.24 2.74 2.72 2.45 2.43 2.23 1.88 1.56 1.18 1.11 1 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:z P:z P:z P:z P:z P:z P:y P:y P:y P:y P:y P:x P:z P:x P:z P:z P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 12 21 21 13 15 13 19 10 16 14 10 7 14 18 13 16 17 14 11 7 11 9 O O O O O O O O O O O O O O O O O O O O O O -7.802 2.00 92 A 9.86 8.69 7.70 7.20 5.23 5.22 5.16 4.82 4.28 4.24 3.91 3.90 3.39 2.57 2.48 1.65 1.62 1.59 1.29 1.19 1.14 1.06 1.04 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:z P:y P:y P:y P:x P:z P:y P:z P:z P:z P:y P:y P:y P:y P:x P:x P:x P:z P:y P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 21 8 20 19 9 10 21 13 16 17 13 10 18 11 17 15 14 9 18 16 14 10 11 O O O O O O O O O O O O O O O O O O O O O O O -7.706 2.00 93 A 8.98 7.46 7.15 7.14 5.36 4.16 4.09 3.77 3.70 3.61 3.55 3.22 3.00 2.81 2.54 2.41 2.28 2.16 1.85 1.77 1.73 1.67 1.66 1.49 1.43 1.10 1.04 1.02 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 1 P:y P:z P:z P:z P:x P:z P:z P:y P:y P:z P:z P:y P:z P:z P:y P:x P:y P:x P:z P:y P:z P:x P:x P:z P:x P:x P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 1.33 1.33 1.33 17 19 18 10 10 14 17 12 7 20 12 9 8 13 20 8 8 14 11 16 15 13 7 9 17 21 9 18 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 -7.617 2.00 94 A 15.16 10.94 10.69 8.41 4.82 4.72 4.26 4.00 2.87 2.87 2.53 2.47 2.47 2.41 2.08 1.98 1.89 1.64 1.50 1.41 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:x P:x P:x P:x P:x P:x P:z P:x P:x P:y P:y P:x P:z P:x P:x P:y P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 17 18 12 19 15 14 13 21 11 12 8 10 7 21 16 8 20 7 12 9 11 O O O O O O O O O O O O O O O O O O O O O -7.454 2.00 95 A 13.39 8.86 8.30 5.60 5.31 5.30 5.24 5.01 4.84 4.84 4.34 3.01 2.50 2.38 1.83 1.81 1.73 1.72 1.71 1.52 1.47 1.29 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 P:x P:z P:z P:x P:x P:y P:x P:z P:x P:z P:y P:y P:x P:y P:z P:y P:y P:x P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 13 19 8 14 10 17 18 11 12 16 15 15 7 8 21 14 7 19 10 11 17 18 O O O O O O O O O O O O O O O O O O O O O O -7.425 2.00 96 A 11.72 11.12 9.10 7.23 7.03 5.77 5.32 4.46 3.76 3.66 3.64 3.21 3.03 2.63 2.46 1.77 1.76 1.43 1.26 1.06 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:z P:y P:z P:y P:x P:y P:y P:x P:x P:y P:x P:z P:x P:z P:y P:y P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 12 8 11 7 17 19 7 17 18 18 11 14 17 18 13 15 10 20 9 12 O O O O O O O O O O O O O O O O O O O O -7.326 2.00 97 A 17.97 9.12 8.98 8.67 7.82 6.91 5.59 5.44 4.94 3.10 2.46 2.14 1.64 1.56 1.47 1.36 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:z P:y P:x P:y P:x P:y P:y P:x P:y P:y P:z P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 11 12 21 19 10 10 8 21 18 17 8 15 14 13 17 13 9 12 O O O O O O O O O O O O O O O O O O -7.285 2.00 98 A 14.47 14.07 8.99 6.31 4.97 4.29 4.11 4.09 4.01 3.74 3.47 3.30 2.99 2.18 2.13 2.12 2.03 1.61 1.29 1.22 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 2 P:x P:x P:x P:x P:y P:z P:y P:y P:x P:z P:x P:x P:z P:y P:x P:y P:x P:z P:y P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 10.312 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 0.00 19 12 21 14 17 10 11 7 15 21 18 10 18 8 11 19 13 14 9 8 11 12 O O O O O O O O O O O O O O O O O O O O O O -7.228 2.00 99 A 29.98 23.89 10.33 6.86 5.73 3.10 2.86 2.54 2.00 1.79 1.46 1.33 1.23 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:x P:z P:z P:z P:x P:y P:x P:z P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 19 18 14 18 19 16 12 11 7 14 14 21 11 10 O O O O O O O O O O O O O O -7.149 2.00 100 A 15.77 11.85 11.32 6.53 5.88 5.41 4.29 3.36 3.24 3.14 3.04 3.02 3.02 2.86 2.58 2.37 1.95 1.53 1.35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:x P:y P:x P:z P:x P:y P:x P:z P:x P:z P:z P:z P:y P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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 8 10 14 7 13 7 14 14 18 11 12 11 21 21 12 15 17 8 17 O O O O O O O O O O O O O O O O O O O -6.975 2.00 101 A 26.23 23.89 8.90 6.90 6.69 4.42 3.87 3.84 3.27 2.10 1.50 1.07 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:x P:x P:y P:x P:y P:y P:x P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 11 12 10 18 17 11 14 10 13 19 15 O O O O O O O O O O O O -6.651 2.00 102 A 36.06 32.39 5.73 4.66 3.66 1.98 1.33 1.31 1.19 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:z P:y P:x P:z P:z P:x P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 15 16 15 15 9 16 16 14 12 14 9 O O O O O O O O O O O O -6.559 2.00 103 A 27.98 18.96 17.38 13.59 4.62 3.04 2.11 1.89 1.81 1.63 1.14 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:x P:z P:z P:y P:z P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 16 16 15 15 16 12 14 17 14 14 O O O O O O O O O O O -6.373 2.00 104 A 23.99 17.23 16.16 15.96 11.97 4.09 3.08 2.36 1.33 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:y P:z P:x P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 15 15 9 16 16 9 15 12 O O O O O O O O O -1.821 0.00 105 A 36.22 25.69 7.40 4.17 2.36 2.34 2.27 2.10 1.35 1.22 1.12 1.07 1.06 1 1 1 1 1 2 1 1 1 1 1 1 1 D:xy D:xz P:z P:y P:z D:xz D:xy S P:y D:yz D:x2-y2 P:x P:x -4.351 -4.351 -9.877 -9.877 -9.877 4.572 -4.351 -6.641 -9.877 -4.351 -4.351 -9.877 -9.877 0.80 0.80 1.33 1.33 1.33 0.00 0.80 1.00 1.33 0.80 0.80 1.33 1.33 4 4 17 17 8 4 1 6 11 4 4 20 8 W W O O O W W H O W W O O -0.951 0.00 106 A 38.07 14.90 9.67 6.65 4.91 4.15 2.78 2.62 2.03 1.49 1.39 1.08 1 1 1 1 1 1 1 2 1 1 1 1 D:yz P:y D:xy D:xz D:xy P:x P:y D:yz P:y P:z P:x D:x2-y2 -4.351 -9.877 -4.351 -4.351 -4.351 -9.877 -9.877 4.572 -9.877 -9.877 -9.877 -4.351 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.00 1.33 1.33 1.33 0.80 1 7 1 4 4 13 21 1 8 21 17 2 W O W W W O O W O O O W -0.621 0.00 107 A 14.87 9.48 9.15 6.01 5.14 4.69 3.35 2.86 2.84 2.68 2.25 2.18 2.03 1.95 1.45 1.42 1.40 1.33 1.18 1.12 1.12 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 2 1 1 1 1 1 2 D:xy D:z2 D:xz P:y D:xz D:yz D:xy P:y D:x2-y2 D:yz P:z S S P:x P:y D:yz D:xy D:yz P:z D:x2-y2 D:z2 D:x2-y2 S -4.351 -4.351 -4.351 -9.877 -4.351 -4.351 -4.351 -9.877 -4.351 -4.351 -9.877 -6.205 1.582 -9.877 -9.877 -4.351 4.572 -4.351 -9.877 -4.351 -4.351 -4.351 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4 1 14 6 4 19 11 12 3 1 4 6 3 W W O W W O O W O W W W O H W O O O W W W H W -0.059 0.00 111 A 20.56 16.98 7.09 5.24 3.54 3.42 2.48 2.12 2.11 2.09 2.05 1.91 1.67 1.41 1.37 1.24 1.20 1.16 1.08 1.06 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 D:xz D:xy P:x P:x D:xy P:z P:y D:xz D:xz D:yz D:xy D:z2 D:yz P:z D:xy D:xy P:z D:xz D:x2-y2 P:x -4.351 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 4.572 -4.351 -4.351 -4.351 -4.351 -9.877 -4.351 4.572 -9.877 -4.351 -4.351 -9.877 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.00 0.80 0.80 0.80 0.80 1.33 0.80 0.00 1.33 0.80 0.80 1.33 2 2 18 19 3 10 10 1 2 1 1 1 3 14 4 2 11 3 1 9 W W O O W O O W W W W W W O W W O W W O 0.069 0.00 112 A 9.27 8.61 5.46 4.94 4.32 4.27 4.08 3.44 3.41 3.23 2.64 2.59 2.59 2.32 2.15 2.08 1.78 1.63 1.63 1.45 1.36 1.34 1.23 1.15 1.15 1.14 1.11 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 2 1 D:xy D:xy D:xz D:xz D:xy D:xz D:xy P:x D:z2 P:x P:y P:x D:yz D:xz D:yz D:yz P:x P:x P:z P:y P:x P:z P:x P:z P:z D:xy D:z2 -4.351 -4.351 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1 4 4 6 3 4 6 16 3 13 3 15 19 18 14 10 1 2 12 W W W W W W W W H W W H O W O W O O O O O W W O 0.339 0.00 114 A 16.81 15.47 6.11 5.03 4.61 4.29 3.77 3.39 2.94 2.93 2.57 2.39 2.06 1.65 1.38 1.23 1.22 1.00 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 D:yz D:z2 P:z P:z P:y D:xz D:xz D:z2 D:xy D:yz D:yz D:xy D:xy P:x P:x P:y D:yz S -4.351 -4.351 -9.877 -9.877 -9.877 -4.351 -4.351 4.572 -4.351 4.572 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -4.351 -6.205 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.00 0.80 0.00 0.80 0.80 0.80 1.33 1.33 1.33 0.80 2.00 3 3 9 15 16 3 4 3 4 3 2 2 3 16 13 17 1 2 W W O O O W W W W W W W W O O O W W 0.379 0.00 115 A 10.42 10.21 10.16 6.29 6.27 5.09 4.37 4.37 4.31 3.31 2.89 2.81 2.29 -2.15 1.77 1.75 1.64 1.61 1.52 1.31 1.27 1.24 1.03 3 1 2 1 3 2 1 3 3 1 1 1 1 2 2 1 1 1 1 1 1 1 1 S D:xy S D:xz S S D:yz S S S D:yz P:x D:yz S S D:z2 D:xy P:z D:x2-y2 D:x2-y2 P:y P:y P:x 1.582 -4.351 -6.205 -4.351 1.582 2.836 -4.351 1.582 1.582 -6.641 -4.351 -9.877 -4.351 2.836 -6.205 -4.351 -4.351 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8.41 7.69 5.95 2.45 2.18 2.17 1.65 1.54 1.40 1.38 1.27 -1.21 1.13 -1.11 1.05 1.02 1 2 1 2 3 3 2 1 1 1 1 1 2 1 1 2 2 2 1 1 S S D:yz S S S S P:y P:y D:z2 D:z2 P:z P:z D:xy P:y P:y S P:y D:xz P:x -6.641 -6.205 -4.351 2.836 1.582 1.582 -6.205 -9.877 -9.877 -4.351 -4.351 -9.877 0.098 -4.351 -9.877 10.312 2.836 0.098 -4.351 -9.877 1.00 2.00 0.80 0.00 0.00 0.00 2.00 1.33 1.33 0.80 0.80 1.33 0.00 0.80 1.33 0.00 0.00 0.00 0.80 1.33 6 2 4 6 2 4 4 12 13 2 4 13 4 3 17 20 5 4 3 20 H W W H W W W O O W W O W W O O H W W O 0.997 0.00 118 A 21.69 15.04 13.68 12.68 10.03 4.03 2.74 2.35 1.98 1.83 1.65 1.51 1.44 1.37 1.09 1.08 -1.07 -1.04 1 3 2 2 3 1 1 2 1 1 1 1 1 1 1 1 2 2 D:yz S S S S P:z D:xz P:z D:z2 D:z2 P:z P:y P:z P:z P:y S S S -4.351 1.582 -6.205 -6.205 1.582 -9.877 -4.351 0.098 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -26.243 2.836 26.213 0.80 0.00 2.00 2.00 0.00 1.33 0.80 0.00 0.80 0.80 1.33 1.33 1.33 1.33 1.33 2.00 0.00 0.00 4 2 2 4 4 13 3 4 2 4 12 13 20 17 12 13 6 13 W W W W W O W W W W O O O O O O H O 1.221 0.00 119 A 54.18 34.99 4.91 2.70 2.41 2.27 1.84 -1.56 -1.49 -1.42 1.20 3 2 2 2 1 3 2 2 2 2 1 S S S S S S S P:x P:x P:z S 1.582 -6.205 -6.205 2.836 -6.641 1.582 2.836 0.098 0.098 0.098 -6.641 0.00 2.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1 1 2 6 6 2 5 4 1 2 5 W W W H H W H W W W H 1.285 0.00 120 A 59.63 38.44 -2.35 2.18 2.03 1.51 -1.39 1.28 1.23 -1.15 1.12 -1.07 3 2 2 2 1 2 2 1 1 2 1 3 S S P:x S S S P:y D:xz D:x2-y2 P:x D:xy S 1.582 -6.205 0.098 2.836 -6.641 -6.205 0.098 -4.351 -4.351 0.098 -4.351 1.582 0.00 2.00 0.00 0.00 1.00 2.00 0.00 0.80 0.80 0.00 0.80 0.00 3 3 3 6 6 2 4 2 2 4 2 4 W W W H H W W W W W W W 1.512 0.00 121 A 29.97 9.66 8.36 6.47 4.86 3.52 3.23 3.05 2.87 2.86 2.80 2.51 2.48 2.02 1.48 1.38 1.37 1.26 1.12 -1.11 1.05 1 1 1 1 2 1 1 1 3 1 3 1 2 1 1 3 1 1 1 2 2 D:z2 D:xz D:xy P:z P:z P:z P:x P:x S P:x S D:yz P:x P:z D:z2 S P:z P:x P:z P:x S -4.351 -4.351 -4.351 -9.877 0.098 -9.877 -9.877 -9.877 1.582 -9.877 1.582 -4.351 0.098 -9.877 -4.351 1.582 -9.877 -9.877 -9.877 10.312 -6.205 0.80 0.80 0.80 1.33 0.00 1.33 1.33 1.33 0.00 1.33 0.00 0.80 0.00 1.33 0.80 0.00 1.33 1.33 1.33 0.00 2.00 2 2 2 19 2 18 19 10 2 14 1 4 2 14 1 3 10 18 7 19 3 W W W O W O O O W O W W W O W W O O O O W 1.672 0.00 122 A 21.74 14.62 12.56 5.38 4.60 3.94 3.81 3.43 2.87 2.60 2.58 2.41 2.22 1.80 1.75 -1.71 -1.61 1.46 1.42 1.28 1.12 1.00 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 2 2 1 3 3 1 D:xy D:z2 D:xz P:x P:x P:x P:x P:z P:z P:x P:z D:x2-y2 D:yz P:y P:y P:x P:x S P:y S S D:yz -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 0.098 -9.877 0.098 -9.877 -9.877 -4.351 -4.351 0.098 -9.877 10.312 10.312 2.836 -9.877 1.582 1.582 -4.351 0.80 0.80 0.80 1.33 1.33 1.33 0.00 1.33 0.00 1.33 1.33 0.80 0.80 0.00 1.33 0.00 0.00 0.00 1.33 0.00 0.00 0.80 2 2 2 10 14 19 2 19 2 18 18 2 2 2 18 19 18 5 10 3 1 4 W W W O O O W O W O O W W W O O O H O W W W 1.739 0.00 123 A 27.01 19.90 8.40 7.16 6.12 5.65 3.79 2.56 2.55 2.09 1.95 -1.94 1.81 1.78 1.48 -1.44 -1.31 1.11 1 1 1 2 1 1 1 1 1 1 2 2 1 1 3 2 2 2 D:x2-y2 D:yz P:y P:y P:y P:y P:y D:yz D:xz P:x S P:y D:z2 S S P:y P:y S -4.351 -4.351 -9.877 0.098 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 2.836 10.312 -4.351 -6.641 1.582 10.312 10.312 -6.205 0.80 0.80 1.33 0.00 1.33 1.33 1.33 0.80 0.80 1.33 0.00 0.00 0.80 1.00 0.00 0.00 0.00 2.00 2 2 18 2 19 14 10 3 2 14 5 19 2 5 3 10 14 3 W W O W O O O W W O H O W H W O O W 2.195 0.00 124 A 14.82 12.35 9.95 8.10 7.70 5.45 5.09 4.66 4.00 3.32 2.97 2.78 2.66 2.35 -2.22 -1.87 1.80 1.60 1.49 1.40 1.38 -1.35 -1.30 1.13 1.01 1 1 2 2 1 2 3 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 2 1 1 S S S S D:x2-y2 S S D:x2-y2 D:z2 D:yz D:x2-y2 P:z S D:z2 P:y P:z P:x D:xz P:x D:xz P:y P:z D:yz D:z2 S -6.641 -6.641 -6.205 2.836 -4.351 2.836 1.582 -4.351 -4.351 -4.351 -4.351 -9.877 -6.205 -4.351 0.098 10.312 -9.877 -4.351 0.098 -4.351 -9.877 0.098 4.572 -4.351 -26.243 1.00 1.00 2.00 0.00 0.80 0.00 0.00 0.80 0.80 0.80 0.80 1.33 2.00 0.80 0.00 0.00 1.33 0.80 0.00 0.80 1.33 0.00 0.00 0.80 2.00 6 5 4 5 1 6 4 4 1 4 3 20 2 3 1 20 11 1 1 4 8 4 4 4 21 H H W H W H W W W W W O W W W O O W W W O W W W O 2.256 0.00 125 A 19.09 17.37 16.20 12.48 6.03 4.22 -3.01 3.00 2.55 2.28 -2.02 1.52 1.43 1.28 1.28 1.22 -1.10 1.03 -1.00 1.00 2 1 3 1 2 1 2 3 1 1 2 2 3 2 1 1 2 1 2 1 S S S D:x2-y2 S S D:yz S D:x2-y2 D:x2-y2 P:z S S P:y D:z2 D:z2 P:x P:x P:z D:xy -6.205 -6.641 1.582 -4.351 2.836 -6.641 4.572 1.582 -4.351 -4.351 10.312 -6.205 42.560 0.098 -4.351 -4.351 10.312 -9.877 0.098 -4.351 2.00 1.00 0.00 0.80 0.00 1.00 0.00 0.00 0.80 0.80 0.00 2.00 0.00 0.00 0.80 0.80 0.00 1.33 0.00 0.80 4 6 4 1 6 5 4 1 4 3 20 1 6 4 4 1 20 11 4 1 W H W W H H W W W W O W H W W W O O W W 2.665 0.00 126 A 36.47 34.26 15.81 7.14 -4.94 -3.60 2.76 -2.32 1.94 1.88 1.82 1.68 -1.63 1.60 -1.42 1.32 -1.24 1.24 1.10 -1.08 1.04 2 1 1 2 2 2 1 3 1 1 2 1 2 1 2 1 2 1 1 2 2 S S D:x2-y2 S P:y P:y D:z2 S D:xz P:x D:xy P:z P:y P:y P:x D:xz S P:x D:x2-y2 S D:x2-y2 2.836 -6.641 -4.351 -6.205 0.098 10.312 -4.351 1.582 -4.351 -9.877 4.572 -9.877 0.098 -9.877 0.098 -4.351 -6.205 -9.877 -4.351 26.213 4.572 0.00 1.00 0.80 2.00 0.00 0.00 0.80 0.00 0.80 1.33 0.00 1.33 0.00 1.33 0.00 0.80 2.00 1.33 0.80 0.00 0.00 5 5 4 4 1 21 4 4 1 17 1 20 2 12 1 4 2 11 1 12 4 H H W W W O W W W O W O W O W W W O W O W 3.280 0.00 127 A 36.92 8.42 7.63 5.26 5.02 4.28 3.83 3.51 3.46 2.41 2.17 2.12 -2.11 1.79 -1.71 1.55 1.34 1.32 1.28 1.22 -1.19 1.16 1.11 1.06 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 3 2 1 1 1 2 2 1 1 D:z2 D:x2-y2 P:z P:z D:xz P:z S D:z2 D:xz P:z S P:x P:z P:x S S D:xz D:x2-y2 S P:y D:z2 P:z P:z P:z -4.351 -4.351 -9.877 -9.877 -4.351 0.098 2.836 -4.351 -4.351 -9.877 -6.641 -9.877 10.312 -9.877 -6.205 1.582 4.572 -4.351 -26.243 -9.877 4.572 10.312 -9.877 -9.877 0.80 0.80 1.33 1.33 0.80 0.00 0.00 0.80 0.80 1.33 1.00 1.33 0.00 1.33 2.00 0.00 0.00 0.80 2.00 1.33 0.00 0.00 1.33 1.33 1 3 7 10 1 1 5 2 3 11 5 15 10 11 2 2 2 4 7 12 1 7 8 19 W W O O W W H W W O H O O O W W W W O O W O O O 3.406 0.00 128 A 16.70 12.87 11.87 5.59 5.07 4.46 3.57 3.11 2.56 2.46 2.45 2.10 2.04 -1.88 1.80 1.73 1.65 1.60 1.46 -1.43 1.41 1.33 1.27 1.27 1.26 -1.23 1.22 1.16 1.10 1.05 1.01 1 1 1 1 1 2 1 1 1 2 1 2 1 2 2 1 1 1 1 2 3 2 2 1 3 2 1 1 1 2 1 D:x2-y2 D:x2-y2 D:z2 P:y D:yz P:y D:x2-y2 P:y P:x D:xy P:y D:z2 D:xz P:x S P:x P:y P:z D:z2 D:x2-y2 S D:xz S P:y S S P:x P:z S P:x P:z -4.351 -4.351 -4.351 -9.877 -4.351 0.098 -4.351 -9.877 -9.877 4.572 -9.877 4.572 -4.351 0.098 -6.205 -9.877 -9.877 -9.877 -4.351 4.572 1.582 4.572 2.836 -9.877 1.582 26.213 -9.877 -9.877 -26.243 0.098 -9.877 0.80 0.80 0.80 1.33 0.80 0.00 0.80 1.33 1.33 0.00 1.33 0.00 0.80 0.00 2.00 1.33 1.33 1.33 0.80 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 1.33 2.00 0.00 1.33 1 3 3 9 3 3 4 8 11 4 16 4 1 4 1 12 15 17 4 1 2 2 5 21 4 17 8 14 17 3 16 W W W O W W W O O W O W W W W O O O W W W W H O W O O O O W O Jun23-2023 11:19:45 Nodes: 1 Procs: 1 Jun23-2023 11:19:45 Nodes: 1 Procs: 1 0 Jun23-2023 11:19:46 Nodes: 1 Procs: 1 Jun23-2023 11:19:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 11:19:47 Nodes: 1 Procs: 1 Jun23-2023 11:19:48 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun23-2023 11:19:53 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4