NOSYM 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep07-2023 14:09:02 Hydrogen (TZP) SINGLE POINT DFT M06-L == Not Default == TZP TZP 191.93640000000002 AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.029,.2103,.0702;-.9334,.0883,1.7965;.8016,-.172,-.5554;-2.4198,1.5747,-.0529;-1.113,.8801,-2.3698;-1.8025,-1.2545,-.4463;.2526,2.2519,.1324;1.0698,2.1474,-.3964;-.2129,3.0183,-.2583;-2.5608,1.8532,-.9817;-1.5846,.1672,-2.848;-.1864,.7837,-2.6729;.8612,-1.0729,-.9335;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV:4.1,5.1;; Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Mo ADF 2019 Sep07-2023 14:08:59 1 1 t21.O ADF 2019 Sep07-2023 14:09:01 1 1 Oxygen TZP t21.H ADF 2019 Sep07-2023 14:08:58 1 1 Hydrogen TZP 32.63 2.85 36.53 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 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12 12 2 11 1 11 9 3 4 6 1 8 9 8 10 3 1 2 Mo Mo Mo Mo H H O H Mo H H O O O Mo H H H H O Mo O 0.216 0.00 54 A 26.98 11.88 10.77 8.80 6.65 5.56 4.69 3.09 3.09 2.02 1.74 1.09 2 2 1 1 2 2 1 1 4 1 1 1 D:z2 D:xy P:z P:y D:x2-y2 D:yz P:z P:x P:z S S P:x -3.647 -3.647 -9.150 -9.150 -3.647 -3.647 -9.150 -9.150 -0.519 -6.607 -6.607 -9.150 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.33 0.00 1.00 1.00 1.33 1 1 2 6 1 1 6 6 1 9 8 3 Mo Mo O O Mo Mo O O Mo H H O 1.007 0.00 55 A 36.75 20.51 13.54 11.58 -10.03 -7.85 7.12 6.65 6.48 5.70 4.97 3.45 2.97 1.80 -1.68 -1.13 -1.06 6 5 1 2 4 4 1 2 1 2 1 1 2 2 2 2 1 S S S S P:z P:y S S S S S S S S S P:z S 1.494 -4.012 -6.607 3.434 -0.519 -0.519 -6.607 3.434 -6.607 3.434 -6.607 -6.607 3.434 3.434 3.434 11.126 -6.607 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1 1 12 12 1 1 9 9 8 8 11 10 11 10 13 2 13 Mo Mo H H Mo Mo H H H H H H H H H O H 1.123 0.00 56 A 19.89 18.93 17.88 16.74 7.89 6.84 6.76 -6.40 -6.00 5.73 -5.20 4.23 3.64 -2.76 2.45 -2.13 -1.79 1.78 1.43 1.26 -1.14 1 1 2 2 2 1 1 4 4 2 3 1 2 2 2 3 2 1 6 1 3 S S S S S S S P:y P:z S D:z2 S S P:y D:z2 D:xy P:z P:y S P:z D:x2-y2 -6.607 -6.607 3.434 3.434 3.434 -6.607 -6.607 -0.519 -0.519 3.434 3.994 -6.607 3.434 11.126 -3.647 3.994 11.126 -9.150 1.494 -9.150 3.994 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.33 0.00 1.33 0.00 9 11 11 9 13 13 8 1 1 8 1 12 12 7 1 1 5 7 1 5 1 H H H H H H H Mo Mo H Mo H H O Mo Mo O O Mo O Mo 1.278 0.00 57 A 26.71 23.51 21.08 20.61 -19.20 12.30 9.55 6.77 5.38 -4.21 -2.92 -1.91 -1.59 1.59 1.39 -1.38 -1.14 1.13 -1.11 1 2 1 2 4 1 2 1 2 3 4 2 2 2 1 2 2 1 2 S S S S P:x S S S S D:xz P:y P:x P:x S S P:x P:y P:y P:x -6.607 3.434 -6.607 3.434 -0.519 -6.607 3.434 -6.607 3.434 3.994 -0.519 11.126 11.126 3.434 -6.607 11.126 11.126 -9.150 11.126 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.33 0.00 13 13 10 10 1 8 8 11 11 1 1 5 3 12 12 4 3 3 7 H H H H Mo H H H H Mo Mo O O H H O O O O 2.369 0.00 58 A 38.60 17.22 15.38 10.38 10.09 -6.79 6.74 -5.21 4.70 4.53 -4.36 3.21 3.11 -2.99 2.28 1.88 1.84 -1.68 -1.54 -1.40 1.31 -1.30 -1.14 1 1 1 1 2 2 2 2 1 2 3 6 1 5 1 3 3 2 2 4 2 3 2 S S S S S P:y S P:x S S D:xy S P:y S P:x S D:x2-y2 P:y P:y P:z D:x2-y2 D:z2 P:z -6.607 -6.607 -6.607 -6.607 3.434 11.126 3.434 11.126 -6.607 3.434 3.994 1.494 -9.150 -4.012 -9.150 44.056 3.994 11.126 11.126 -0.519 -3.647 3.994 11.126 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.33 1.00 1.33 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 13 9 8 10 13 3 10 7 12 8 1 1 3 1 7 13 1 4 7 1 1 1 4 H H H H H O H O H H Mo Mo O Mo O H Mo O O Mo Mo Mo O Sep07-2023 14:08:58 Nodes: 1 Procs: 1 Sep07-2023 14:08:58 Nodes: 1 Procs: 1 0 Sep07-2023 14:08:59 Nodes: 1 Procs: 1 Sep07-2023 14:08:59 Nodes: 1 Procs: 1 Molybdenum (TZP, all electron) 0 Sep07-2023 14:09:01 Nodes: 1 Procs: 1 Sep07-2023 14:09:01 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Sep07-2023 14:09:02 Nodes: 1 Procs: 28 *** (NO TITLE) *** 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