NOSYM 2 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep05-2023 20:20:09 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 191.93640000000002 AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9666,.3058,-.0518;-1.0495,.3489,1.6549;1.0301,-.3706,-.4139;-2.7503,1.4867,-.1015;-1.05,.9982,-2.196;-1.5238,-1.2505,-.4863;.2156,2.2265,-.1055;.8776,2.4735,-.7855;.5003,2.659,.7279;-3.345,1.3811,-.8775;-1.4234,.4201,-2.8953;-1.2008,1.9204,-2.493;1.1764,-1.3433,-.3894;1.748,.0322,.1243;-3.3251,1.4542,.6963;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1 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 Sep05-2023 20:20:06 1 1 Molybdenum TZP 3d t21.O ADF 2019 Sep05-2023 20:20:08 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep05-2023 20:20:05 1 1 Hydrogen TZP 17.53 2.60 20.79 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -13.332 -12.772 -12.535 -12.347 -11.928 -11.556 -11.409 -11.184 -11.063 -10.264 -5.072 -4.634 -3.889 -2.475 -1.029 -0.741 -0.168 0.343 0.515 1.340 A A A A A A A A A A A A A A A A A A A A 0.00000000010229 0.00004007533892 0.00005131804824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Mo O O O O O O H H H H H H H H 2.6174 -0.6048 -0.6513 -0.6506 -0.6685 -0.6048 -0.6682 0.4036 0.4017 0.4094 0.4019 0.4041 0.4006 0.4094 0.4001 1.9860 1.9966 1.8301 1.8297 1.8275 1.9967 1.8273 0.5258 0.5276 0.5196 0.5274 0.5253 0.5281 0.5198 0.5285 5.9830 4.5679 4.7888 4.7886 4.8130 4.5679 4.8130 0.0706 0.0708 0.0710 0.0707 0.0706 0.0713 0.0708 0.0714 3.4136 0.0403 0.0324 0.0324 0.0280 0.0403 0.0279 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 Mo O O O O O O H H H H H H H H 3.267912 -0.847964 -0.276803 -0.277162 -0.272964 -0.848206 -0.272908 0.186109 0.186975 0.191979 0.187272 0.185822 0.198754 0.192390 0.198794 2.321155 -0.574231 -0.659937 -0.659983 -0.805457 -0.574400 -0.803393 0.494981 0.472216 0.447350 0.473675 0.495123 0.462990 0.447489 0.462421 2.720155 -0.674670 -0.637941 -0.653859 -0.805593 -0.692693 -0.851422 0.467439 0.483062 0.409990 0.459680 0.478914 0.445268 0.405302 0.446369 -6.06647213 10.62106152 -6.93359686 14.06000701 16.22735974 -15.39931367 12.78856301 -4.84598775 -7.50306630 -11.38137199 -52.8267 71.4675 -26.9321 -71.7335 -9.4769 -89.5018 -26.801 2.00 9 A 46.97 46.93 1.17 1.07 1 1 1 1 S S D:x2-y2 D:z2 -26.243 -26.243 -3.809 -3.809 2.00 2.00 1.00 1.00 2 6 1 1 O O Mo Mo -26.669 2.00 10 A 44.42 44.38 6.40 1.89 1.27 1.04 1 1 1 1 1 1 S S D:z2 P:z D:x2-y2 P:y -26.243 -26.243 -3.809 -40.889 -3.809 -40.889 2.00 2.00 1.00 2.00 1.00 2.00 6 2 1 1 1 1 O O Mo Mo Mo Mo -17.392 2.00 11 A 29.34 24.73 6.12 5.57 5.50 4.93 4.74 3.69 1.70 1.45 1.17 1.14 1.03 1.01 1 1 1 1 1 1 1 1 1 1 2 2 2 2 P:z P:y S S S S P:x P:z P:z P:y S S S S -9.877 -9.877 -6.641 -6.641 -6.641 -6.641 -9.877 -9.877 -9.877 -9.877 2.836 2.836 2.836 2.836 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 0.00 0.00 0.00 0.00 4 3 14 13 10 15 3 3 7 5 13 14 15 10 O O H H H H O O O O H H H H -17.319 2.00 12 A 35.62 25.46 6.33 5.69 5.55 4.91 3.60 2.91 1.33 1.27 1.20 1.14 1 1 1 1 1 1 1 1 2 2 2 2 P:z P:y S S S S P:x P:z S S S S -9.877 -9.877 -6.641 -6.641 -6.641 -6.641 -9.877 -9.877 2.836 2.836 2.836 2.836 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.33 0.00 0.00 0.00 0.00 4 3 15 13 10 14 3 3 15 10 13 14 O O H H H H O O H H H H -17.001 2.00 13 A 30.55 27.53 6.03 5.93 5.01 4.90 3.30 1.85 1.55 1.38 1.36 1.21 1 1 1 1 1 1 1 1 1 2 2 1 P:z P:y S S S S P:z P:z P:x S S D:yz -9.877 -9.877 -6.641 -6.641 -6.641 -6.641 -9.877 -9.877 -9.877 2.836 2.836 -3.809 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 0.00 0.00 1.00 7 5 11 9 12 8 5 4 5 11 9 1 O O H H H H O O O H H Mo -16.664 2.00 14 A 31.82 28.79 6.56 6.42 5.22 5.13 4.32 1.74 1.71 1 1 1 1 1 1 1 2 2 P:y P:z S S S S P:x S S -9.877 -9.877 -6.641 -6.641 -6.641 -6.641 -9.877 2.836 2.836 1.33 1.33 1.00 1.00 1.00 1.00 1.33 0.00 0.00 5 7 8 12 9 11 7 8 12 O O H H H H O H H -15.705 2.00 15 A 32.32 25.48 7.89 5.93 2.83 2.22 1.79 1.44 1.19 1.18 1.15 1.13 1.13 1 1 1 1 1 1 1 3 1 1 1 1 2 P:x P:x P:y D:xy D:z2 D:x2-y2 P:y S S S S S S -9.877 -9.877 -9.877 -3.809 -3.809 -3.809 -9.877 1.117 -6.641 -6.641 -26.243 -26.243 -4.066 1.33 1.33 1.33 1.00 1.00 1.00 1.33 0.00 1.00 1.00 2.00 2.00 1.00 4 3 3 1 1 1 4 1 15 13 4 3 1 O O O Mo Mo Mo O Mo H H O O Mo -14.904 2.00 16 A 27.97 17.86 13.55 4.96 3.72 3.21 2.11 2.06 2.03 2.00 1.83 1.74 1.51 1.44 1.43 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z P:x P:y P:y P:x D:xy P:z S D:x2-y2 S S S D:z2 P:y S D:yz -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -26.243 -3.809 -6.641 -6.641 -26.243 -3.809 -9.877 -4.066 -3.809 1.33 1.33 1.33 1.33 1.33 1.00 1.33 2.00 1.00 1.00 1.00 2.00 1.00 1.33 1.00 1.00 5 7 7 5 5 1 2 5 1 12 8 7 1 6 1 1 O O O O O Mo O O Mo H H O Mo O Mo Mo -14.742 2.00 17 A 20.03 12.47 7.73 6.58 6.09 4.97 4.47 3.80 3.24 3.03 2.51 2.51 2.33 1.38 1.33 1.33 1.25 1.23 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:x D:z2 P:y P:y D:x2-y2 P:z P:z P:x P:y P:z S S S P:z D:xz S -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -6.641 -26.243 -26.243 -9.877 -3.809 -6.641 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 2.00 2.00 1.33 1.00 1.00 4 3 5 7 1 3 7 1 2 3 5 6 7 9 3 4 6 1 11 O O O O Mo O O Mo O O O O O H O O O Mo H -14.718 2.00 18 A 17.41 13.54 13.32 11.32 5.37 4.61 4.57 2.60 2.43 2.43 1.93 1.17 1.10 1.08 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:y D:z2 P:x D:xy P:z P:z P:y P:y D:yz S S S S -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -6.641 -6.641 -26.243 -26.243 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.00 1.00 2.00 2.00 4 5 3 7 1 7 1 2 3 6 3 1 14 10 3 4 O O O O Mo O Mo O O O O Mo H H O O -13.332 2.00 19 A 27.24 22.12 16.90 9.70 5.87 3.43 2.80 2.07 1.43 1.05 1 1 1 1 1 1 1 1 1 1 D:yz P:y P:z P:y P:z P:x D:z2 P:x D:xz P:z -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1 2 6 6 2 6 1 2 1 3 Mo O O O O O Mo O Mo O -12.772 2.00 20 A 16.91 15.67 14.20 11.25 11.09 9.21 2.85 2.73 2.32 2.06 2.04 1.60 1.51 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz P:x P:y P:x P:z D:x2-y2 P:y P:x P:z P:x P:y P:z P:y -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1 2 4 6 3 1 7 3 6 5 3 5 6 Mo O O O O Mo O O O O O O O -12.535 2.00 21 A 18.94 17.84 12.99 12.97 7.27 6.67 4.98 3.85 2.95 1.44 1.28 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:x P:x D:x2-y2 D:xz D:xy P:z P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.33 4 6 3 2 3 1 1 1 2 7 5 O O O O O Mo Mo Mo O O O -12.347 2.00 22 A 21.09 19.44 11.57 7.24 5.81 4.99 3.55 2.56 2.20 2.01 1.95 1.75 1.53 1.52 1.34 1.29 1.28 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:z P:y P:x P:z P:x D:z2 P:z P:y P:z P:y D:z2 D:xy S S P:y S S -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 4.032 -3.809 -26.243 -26.243 -9.877 -26.243 -26.243 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 0.00 1.00 2.00 2.00 1.33 2.00 2.00 2 6 7 5 5 1 6 4 3 7 1 1 7 5 2 2 6 O O O O O Mo O O O O Mo Mo O O O O O -11.928 2.00 23 A 22.86 21.33 9.60 9.24 4.39 3.99 3.88 3.74 3.65 3.40 2.10 1.73 1.15 1.04 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:y P:x D:xy P:x D:xz P:x P:y D:yz P:y S S -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -26.243 -26.243 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.00 1.33 2.00 2.00 3 4 6 2 2 5 1 4 1 7 6 1 3 4 3 O O O O O O Mo O Mo O O Mo O O O -11.556 2.00 24 A 27.75 16.45 13.66 6.47 5.30 4.69 4.45 4.06 2.47 1.65 1.62 1.37 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:x P:y P:y P:x P:z D:x2-y2 P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 2 6 6 5 7 2 4 6 3 1 3 2 O O O O O O O O O Mo O O -11.409 2.00 25 A 22.50 13.78 13.01 11.34 11.21 4.30 2.38 1.87 1.84 1.68 1.67 1.62 1.56 1.37 1.20 1.14 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:y P:x P:x P:z P:x P:y P:z D:x2-y2 D:xy D:xz 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 -3.809 -3.809 -3.809 -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 1.00 1.00 1.00 1.33 1.33 1.33 1.33 5 4 3 7 7 6 5 2 3 7 1 1 1 4 2 3 2 O O O O O O O O O O Mo Mo Mo O O O O -11.184 2.00 26 A 15.42 13.47 12.11 11.92 11.78 8.03 5.10 4.65 4.27 3.55 1.83 1.35 1.15 1 1 1 1 1 1 1 1 1 1 2 1 1 P:x P:x P:x P:y P:y P:z P:y P:x P:z P:x P:x P:y D:xy -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -0.074 -9.877 -3.809 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.00 2 5 6 7 4 3 6 7 5 3 1 2 1 O O O O O O O O O O Mo O Mo -11.063 2.00 27 A 28.11 23.67 11.75 7.35 6.77 4.74 3.53 2.78 2.34 2.02 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:z P:y P:x 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 5 7 7 5 6 2 2 6 2 7 O O O O O O O O O O -10.264 2.00 28 A 41.59 39.66 6.75 5.42 2.25 1.72 1 1 1 1 1 1 P:y P:z P:y P:x P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 2 6 6 2 6 2 O O O O O O -5.072 0.00 29 A 19.43 19.00 18.92 12.11 11.82 3.58 1.54 1.52 1.46 1.33 1.24 1 1 1 1 1 1 2 2 2 1 1 D:xz D:x2-y2 D:xy P:x P:x D:yz D:xz D:x2-y2 D:xy P:y P:y -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 4.032 4.032 4.032 -9.877 -9.877 1.00 1.00 1.00 1.33 1.33 1.00 0.00 0.00 0.00 1.33 1.33 1 1 1 6 2 1 1 1 1 7 2 Mo Mo Mo O O Mo Mo Mo Mo O O -4.634 0.00 30 A 34.50 17.79 16.59 14.82 3.36 3.25 1.90 1.30 1.06 1 1 1 1 2 1 1 2 1 D:xz D:x2-y2 P:x P:x D:xz D:xy P:z D:x2-y2 P:y -3.809 -3.809 -9.877 -9.877 4.032 -3.809 -9.877 4.032 -9.877 1.00 1.00 1.33 1.33 0.00 1.00 1.33 0.00 1.33 1 1 2 6 1 1 6 1 6 Mo Mo O O Mo Mo O Mo O -3.889 0.00 31 A 40.41 14.86 12.21 11.90 5.60 2.79 1.50 1.40 1 1 1 1 2 1 1 2 D:yz P:y D:xy P:z D:yz P:x D:x2-y2 D:xy -3.809 -9.877 -3.809 -9.877 4.032 -9.877 -3.809 4.032 1.00 1.33 1.00 1.33 0.00 1.33 1.00 0.00 1 2 1 6 1 6 1 1 Mo O Mo O Mo O Mo Mo -2.475 0.00 32 A 16.66 15.45 12.50 7.83 6.11 5.75 4.10 4.06 2.95 2.19 2.10 1.75 1.73 1.53 1.52 1.34 1.32 1.25 1.24 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:z2 D:x2-y2 P:y P:z D:yz S P:x P:y P:x D:xz S S S S P:x P:y S S -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -4.066 -9.877 -9.877 -9.877 -3.809 -6.641 -6.641 -26.243 -26.243 -9.877 -9.877 -6.641 -6.641 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.00 2.00 2.00 1.33 1.33 1.00 1.00 1 1 1 6 2 1 1 3 4 4 1 10 14 4 3 2 2 15 13 Mo Mo Mo O O Mo Mo O O O Mo H H O O O O H H -1.029 0.00 33 A 21.13 12.75 8.69 8.59 5.10 5.04 4.83 4.75 4.11 4.05 2.69 2.64 2.26 2.23 2.21 2.10 1.13 -1.10 -1.09 1.09 3 2 1 1 2 2 1 1 1 1 2 2 1 1 2 2 1 2 2 1 S S S S S S S S S S S S S S S S D:z2 S S D:yz 1.117 -4.066 -6.641 -6.641 2.836 2.836 -6.641 -6.641 -6.641 -6.641 2.836 2.836 -6.641 -6.641 2.836 2.836 -3.809 26.213 26.213 -3.809 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1 1 12 8 12 8 11 9 10 14 11 9 15 13 10 14 1 5 7 1 Mo Mo H H H H H H H H H H H H H H Mo O O Mo -0.741 0.00 34 A 29.72 11.54 8.32 5.38 5.29 5.11 4.79 3.91 3.91 2.56 2.17 1.59 1.56 1.42 1.39 1.38 1.07 1.07 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 D:z2 P:z P:y S S D:x2-y2 D:xy P:z P:z P:y D:yz S S P:y S S S S -3.809 -9.877 -9.877 -6.641 -6.641 -3.809 -3.809 -0.074 -9.877 -0.074 -3.809 -6.641 -6.641 -9.877 -26.243 -26.243 2.836 2.836 1.00 1.33 1.33 1.00 1.00 1.00 1.00 0.00 1.33 0.00 1.00 1.00 1.00 1.33 2.00 2.00 0.00 0.00 1 2 6 8 12 1 1 1 6 1 1 11 9 2 5 7 9 11 Mo O O H H Mo Mo Mo O Mo Mo H H O O O H H -0.168 0.00 35 A 17.41 17.26 10.89 10.70 -10.51 10.49 10.44 6.66 6.55 1.92 1.81 1.72 1.65 1.64 1.64 1.54 1.48 1.46 -1.10 -1.08 1 1 1 1 2 2 2 2 2 1 1 1 2 2 2 2 1 1 2 2 S S S S P:x S S S S S S D:z2 S S S S S S S S -6.641 -6.641 -6.641 -6.641 -0.074 2.836 2.836 2.836 2.836 -6.641 -6.641 -3.809 2.836 2.836 2.836 2.836 -6.641 -6.641 26.213 26.213 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 14 10 13 15 1 14 10 13 15 11 9 1 11 8 12 9 12 8 3 4 H H H H Mo H H H H H H Mo H H H H H H O O 0.343 0.00 36 A 14.23 14.02 11.08 9.31 9.08 8.91 8.24 8.10 5.48 5.47 5.37 5.06 -4.79 -3.53 -3.26 2.30 2.05 -1.18 -1.11 1 1 3 2 2 2 1 1 1 2 2 1 2 2 2 2 2 2 2 S S S S S S S S S S S S P:y D:xy P:z S S D:yz P:z -6.641 -6.641 1.117 -4.066 2.836 2.836 -6.641 -6.641 -6.641 2.836 2.836 -6.641 -0.074 4.032 -0.074 2.836 2.836 4.032 10.312 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 12 1 1 8 12 15 13 9 15 13 11 1 1 1 9 11 1 5 H H Mo Mo H H H H H H H H Mo Mo Mo H H Mo O Sep05-2023 20:20:05 Nodes: 1 Procs: 1 Sep05-2023 20:20:05 Nodes: 1 Procs: 1 0 Sep05-2023 20:20:05 Nodes: 1 Procs: 1 Sep05-2023 20:20:06 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Sep05-2023 20:20:08 Nodes: 1 Procs: 1 Sep05-2023 20:20:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep05-2023 20:20:09 Nodes: 1 Procs: 28 *** (NO TITLE) *** 2