ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:22:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.36 0.02 0.40 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar03-2024 21:22:31 Nodes: 1 Procs: 1 Mar03-2024 21:22:31 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:22:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.03 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar03-2024 21:22:31 Nodes: 1 Procs: 1 Mar03-2024 21:22:31 Nodes: 1 Procs: 1 0 Mar03-2024 21:22:31 Nodes: 1 Procs: 1 Mar03-2024 21:22:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:22:33 Hydrogen (TZP) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.04 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar03-2024 21:22:31 Nodes: 1 Procs: 1 Mar03-2024 21:22:31 Nodes: 1 Procs: 1 0 Mar03-2024 21:22:31 Nodes: 1 Procs: 1 Mar03-2024 21:22:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 21:22:33 Nodes: 1 Procs: 1 Mar03-2024 21:22:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:22:34 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0583,3.0363,-.5494;-2.0192,4.3646,-.0145;-1.8946,2.3117,-2.0909;.7188,3.6258,-.9167;2.3564,5.569,-2.4216;3.5397,4.6324,.0693;1.1696,6.4403,-.048;-.9962,1.8725,.7201;1.9273,5.0991,-.8177;3.5744,4.8517,1.0264;-1.8206,1.3367,-2.1861;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 PW92 == Not Default == 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 Mar03-2024 21:22:32 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar03-2024 21:22:33 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar03-2024 21:22:31 1 1 Hydrogen TZP 1 1 -2.92781491 0.00033033 0.00100000 T 0.00011798 0.00066667 T 0.00033033 0.00011798 0.00461160 0.01000000 T 0.00154798 0.00666667 T Cartesian 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0578,3.0351,-.5495;-2.0166,4.3651,-.0154;-1.8952,2.313,-2.0914;.7202,3.6233,-.9154;2.3553,5.568,-2.4209;3.5406,4.6336,.0695;1.1679,6.4384,-.0477;-.9987,1.8717,.7203;1.9272,5.0979,-.8168;3.577,4.8563,1.0257;-1.8227,1.3379,-2.1874;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 2 2 -2.92781084 0.00028174 0.00100000 T 0.00009068 0.00066667 T 0.00028174 0.00009068 0.02100965 0.01000000 F 0.00710152 0.00666667 F Cartesian 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0544,3.03,-.5495;-2.0036,4.3668,-.0154;-1.8984,2.3205,-2.0938;.7274,3.6109,-.9097;2.3516,5.561,-2.4198;3.544,4.6406,.0723;1.1596,6.4302,-.0496;-1.0073,1.8652,.7196;1.9272,5.0922,-.8143;3.5848,4.8773,1.025;-1.8338,1.3453,-2.1938;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 3 3 CONVERGED -2.92778699 0.00061318 0.00100000 T 0.00019346 0.00066667 T 0.00061318 0.00019346 0.00281220 0.01000000 T 0.00137985 0.00666667 T NOSYM 0 Mo O O O O O O O Mo H H 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 1.00782500 1.00782500 1.000000 298.150000 966.5978 4883.1362 4937.3895 1 NOSYM 298.15 43.089 31.522 28.390 103.001 0.889 0.889 29.815 31.592 2.981 2.981 28.977 34.938 471.63 69.41 567.18 1.086150 -67.886 -53.784 -33.713 113.816 123.245 137.561 176.544 191.183 208.371 225.109 229.246 257.234 259.680 316.339 319.685 409.997 654.009 669.420 738.270 740.399 768.932 921.582 922.588 955.779 957.663 3611.396 3612.743 Mo O O O O O O O Mo H H -0.002 -0.006 0.012 0.004 0.016 -0.029 0.169 0.150 -0.154 0.089 -0.096 0.326 -0.244 -0.124 -0.084 0.138 0.141 -0.156 0.039 0.028 -0.008 -0.236 -0.093 -0.059 0.003 -0.005 0.019 0.408 0.529 -0.266 0.087 0.149 -0.195 -0.025 0.008 -0.018 -0.158 0.020 -0.287 0.136 -0.312 0.041 -0.042 0.060 0.001 -0.175 0.183 0.023 0.118 -0.163 -0.251 0.162 -0.056 0.281 -0.026 0.204 0.163 0.016 0.008 0.023 0.270 -0.262 -0.233 0.317 -0.313 0.167 -0.074 -0.030 0.021 -0.319 -0.244 0.118 0.076 -0.028 -0.063 -0.163 0.248 0.102 0.114 -0.143 -0.053 -0.028 -0.172 0.024 0.297 0.263 -0.112 0.103 -0.145 -0.088 0.054 0.064 -0.006 0.135 0.133 -0.060 0.542 0.026 -0.302 -0.005 0.011 0.043 -0.061 -0.017 0.015 0.173 0.059 -0.073 -0.007 0.000 0.021 0.073 0.075 0.006 -0.010 0.007 -0.014 -0.072 -0.073 0.012 -0.056 -0.025 0.014 0.000 -0.008 -0.041 -0.420 -0.791 0.205 0.247 0.070 -0.130 -0.080 0.026 -0.034 -0.237 -0.118 0.034 -0.258 -0.097 0.114 -0.044 0.038 0.027 0.053 0.014 0.032 0.320 0.547 -0.043 -0.091 -0.164 0.012 0.089 -0.006 -0.069 0.105 -0.058 0.017 -0.148 -0.261 0.180 0.450 -0.023 -0.180 0.012 0.060 0.003 -0.074 -0.014 0.030 0.079 0.017 -0.014 0.018 -0.045 -0.054 -0.079 -0.053 -0.013 -0.034 -0.048 0.026 -0.078 -0.064 -0.010 0.166 0.039 -0.017 -0.022 -0.038 0.010 0.197 0.428 -0.104 0.754 0.093 -0.336 0.023 0.005 -0.025 0.034 0.011 -0.037 -0.123 -0.009 0.057 0.056 -0.035 0.123 -0.030 -0.093 -0.009 -0.000 -0.057 -0.061 -0.011 0.064 -0.024 0.052 0.009 -0.018 -0.021 0.020 0.021 -0.270 -0.769 0.130 0.438 0.056 -0.236 -0.013 0.020 -0.018 0.027 0.019 0.088 0.145 -0.035 -0.078 -0.053 0.044 -0.061 -0.047 -0.153 0.004 0.069 0.042 -0.086 -0.020 0.041 -0.033 0.135 0.041 -0.017 -0.021 -0.014 0.043 -0.084 -0.460 0.047 -0.696 -0.137 0.405 -0.011 -0.086 0.020 0.073 0.024 -0.143 -0.037 0.262 -0.130 -0.102 0.040 -0.159 0.046 -0.049 0.040 0.055 0.127 -0.066 0.114 0.072 0.021 0.092 0.125 0.231 -0.032 -0.015 0.022 0.004 -0.023 -0.026 0.354 0.344 -0.685 0.016 -0.009 0.021 -0.097 -0.063 -0.058 -0.043 0.063 0.027 0.009 0.034 -0.078 0.185 0.006 0.099 0.136 -0.176 -0.261 -0.323 -0.010 -0.201 -0.100 -0.019 0.019 0.016 0.034 0.057 0.695 0.128 -0.365 -0.097 0.064 -0.009 -0.013 0.021 0.012 0.149 0.106 0.091 0.075 -0.170 0.052 -0.021 -0.063 -0.158 0.160 -0.016 0.082 0.040 0.100 -0.123 0.126 0.106 0.007 -0.149 -0.124 -0.110 -0.058 -0.011 0.017 0.099 0.062 -0.117 0.837 -0.108 -0.107 0.105 0.027 0.051 -0.180 -0.089 -0.180 -0.039 0.080 0.139 -0.020 0.110 -0.433 -0.308 -0.212 -0.110 0.010 0.036 0.106 0.035 0.029 0.029 -0.280 -0.157 -0.093 0.026 0.010 0.034 -0.326 -0.464 0.247 -0.000 0.084 0.122 -0.058 -0.045 -0.009 0.286 0.148 0.098 0.030 -0.105 -0.050 -0.154 0.226 -0.030 -0.213 0.006 -0.073 0.041 -0.083 0.096 -0.183 -0.071 -0.098 -0.058 -0.012 0.033 0.091 0.029 0.015 0.027 -0.128 0.108 0.724 -0.034 -0.328 0.016 -0.000 -0.068 -0.069 -0.261 0.381 -0.006 -0.035 -0.076 0.145 -0.208 -0.129 -0.204 0.261 0.083 0.041 -0.021 0.054 0.113 0.201 -0.304 -0.235 0.307 0.196 0.018 -0.036 0.035 -0.106 -0.363 0.146 0.156 -0.010 -0.207 -0.036 0.007 0.067 -0.014 0.208 -0.327 0.027 0.044 0.049 -0.047 -0.089 0.025 -0.211 0.405 0.146 0.059 -0.013 0.052 0.106 0.202 -0.422 0.251 -0.260 -0.167 0.010 -0.086 0.035 -0.030 -0.283 0.122 -0.232 0.010 0.212 0.207 0.049 -0.057 0.057 -0.118 0.046 -0.040 0.013 0.092 -0.418 0.649 0.331 0.030 0.149 0.127 -0.029 0.071 -0.050 0.046 -0.042 -0.123 -0.171 0.089 -0.005 -0.122 -0.184 -0.011 0.021 0.209 -0.090 0.081 0.026 0.066 -0.050 -0.033 -0.056 0.020 -0.008 0.007 0.216 0.138 0.389 0.148 0.096 -0.000 0.019 -0.002 -0.008 0.487 -0.151 0.219 -0.012 0.031 0.026 -0.002 0.032 -0.025 -0.087 0.006 -0.042 -0.388 0.274 0.163 -0.143 0.198 -0.333 -0.039 -0.032 -0.068 0.002 0.010 0.021 0.235 0.142 0.426 0.011 0.012 0.001 -0.009 0.013 -0.019 -0.378 0.122 -0.165 0.004 -0.005 -0.014 -0.004 0.018 -0.005 0.060 -0.019 0.034 0.388 -0.247 -0.121 -0.226 0.219 -0.468 0.010 0.008 0.007 -0.014 0.023 0.008 0.000 -0.058 -0.002 -0.036 -0.022 0.001 -0.005 -0.005 0.022 0.003 -0.016 -0.041 -0.007 0.000 -0.005 -0.005 -0.005 -0.008 0.010 0.003 0.005 -0.557 0.255 -0.073 -0.361 0.003 -0.693 -0.007 -0.006 -0.009 0.008 -0.015 -0.004 0.006 0.050 0.013 0.001 0.001 -0.000 -0.005 -0.002 0.021 -0.016 -0.014 -0.062 -0.011 0.008 -0.005 0.003 0.001 0.011 0.013 -0.002 0.009 -0.709 0.322 -0.103 0.282 0.004 0.543 0.061 0.007 -0.059 -0.058 0.043 0.043 0.065 0.085 0.133 -0.643 -0.448 0.067 -0.016 -0.044 0.073 0.126 -0.038 0.088 0.026 -0.083 -0.017 -0.010 -0.047 0.082 0.017 0.080 -0.022 0.269 -0.110 0.106 0.171 0.070 0.389 -0.050 0.121 -0.035 0.264 -0.373 -0.140 0.019 -0.023 0.009 0.021 0.008 0.009 -0.119 -0.123 0.440 -0.022 0.006 0.019 -0.167 0.287 0.175 0.018 -0.337 0.355 0.047 -0.030 -0.105 0.246 -0.013 0.006 -0.209 -0.014 -0.170 -0.040 0.108 -0.031 0.232 -0.331 -0.124 0.015 -0.021 0.007 -0.009 -0.021 -0.005 0.135 0.138 -0.495 0.027 -0.006 -0.020 0.194 -0.330 -0.201 0.015 -0.297 0.312 -0.055 0.034 0.119 -0.272 0.010 -0.004 -0.185 -0.013 -0.150 0.029 -0.016 -0.085 -0.295 0.407 0.179 -0.025 -0.010 -0.039 0.229 0.155 -0.016 -0.083 -0.109 0.334 -0.030 0.009 -0.012 0.204 -0.355 -0.190 0.006 -0.344 0.396 -0.030 0.057 -0.022 0.041 -0.040 -0.014 0.044 -0.033 0.082 0.044 -0.004 -0.072 -0.239 0.324 0.144 -0.022 -0.010 -0.033 -0.025 -0.019 0.002 0.114 0.150 -0.452 0.045 -0.012 0.019 -0.266 0.476 0.252 0.003 -0.281 0.324 0.020 -0.099 0.030 -0.044 0.046 0.023 0.028 -0.028 0.056 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.001 0.022 0.003 -0.001 -0.001 0.000 0.000 0.000 -0.001 0.003 0.014 0.057 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.053 -0.221 -0.904 0.020 -0.354 -0.041 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.003 0.058 0.007 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.005 -0.022 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.020 0.085 0.346 0.052 -0.924 -0.106 -67.886100 -53.783798 -33.713317 113.815750 123.245464 137.560706 176.544089 191.183013 208.371435 225.108576 229.246019 257.234448 259.679889 316.339189 319.685296 409.996961 654.008906 669.420028 738.269776 740.398817 768.932295 921.581762 922.587680 955.778619 957.662651 3611.395511 3612.742508 761.814754 450.865076 1281.924202 1729.177536 360.202991 3039.167331 607.673677 2787.558793 282.046684 567.794015 118.883280 437.275045 399.801418 34.078467 119.747858 289.770852 6382.740607 926.381629 628.934108 104.266101 7690.807833 1574.287414 2049.713724 427.052994 498.050921 578.130846 271.103109 -12.963083 -6.078216 -10.832829 49.331012 11.127467 104.791747 26.890673 133.583066 14.731170 32.037670 6.831257 28.194337 26.023201 2.702160 9.595519 29.779226 1046.330603 155.441403 116.385347 19.350265 1482.306905 363.660361 474.000642 102.309780 119.554071 523.334379 245.498915 -67.886 -53.784 -33.713 65.492 20.132 51.012 -0.080 0.066 0.062 -0.083 -0.045 0.082 -0.004 0.004 -0.023 13.036 6.255 10.922 0.00250566 0.00025851 0.00253946 15.436396 16.853480 25.786877 1.000000 298.150000 966.5978 4883.1362 4937.3895 1 NOSYM 298.15 43.089 31.522 44.074 118.684 0.889 0.889 31.601 33.378 2.981 2.981 34.910 40.872 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0544,3.03,-.5495;-2.0036,4.3668,-.0154;-1.8984,2.3205,-2.0938;.7274,3.6109,-.9097;2.3516,5.561,-2.4198;3.544,4.6406,.0723;1.1596,6.4302,-.0496;-1.0073,1.8652,.7196;1.9272,5.0922,-.8143;3.5848,4.8773,1.025;-1.8338,1.3453,-2.1938;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 -9.399 -9.217 -8.785 -8.593 -8.474 -8.442 -8.197 -8.057 -7.712 -7.710 -3.916 -3.835 -3.383 -3.121 -2.847 -1.799 -1.572 -1.379 -1.094 -0.886 A A A A A A A A A A A A A A A A A A A A 0.00000000015813 0.00005211168674 0.00004149776657 1 2 3 4 5 6 7 8 9 10 11 42 42 8 8 8 8 8 8 8 1 1 -1.054360 3.030045 -0.549489 1.927248 5.092216 -0.814331 -2.003589 4.366773 -0.015444 -1.898364 2.320477 -2.093759 0.727422 3.610903 -0.909729 2.351595 5.560993 -2.419777 3.543956 4.640595 0.072324 1.159573 6.430248 -0.049584 -1.007292 1.865234 0.719623 3.584832 4.877295 1.024957 -1.833818 1.345305 -2.193818 1 3 -3 -1.054360 3.030045 -0.549489 Rho 0.1240649E+06 3,-3 2 3 -3 1.927248 5.092216 -0.814331 Rho 0.1240649E+06 3,-3 3 3 -3 -2.003589 4.366773 -0.015444 Rho 0.3195028E+03 3,-3 4 3 -3 -1.898364 2.320477 -2.093759 Rho 0.3188059E+03 3,-3 5 3 -3 0.727422 3.610903 -0.909729 Rho 0.3189253E+03 3,-3 6 3 -3 2.351595 5.560993 -2.419777 Rho 0.3194965E+03 3,-3 7 3 -3 3.543956 4.640595 0.072324 Rho 0.3188029E+03 3,-3 8 3 -3 1.159573 6.430248 -0.049584 Rho 0.3195121E+03 3,-3 9 3 -3 -1.007292 1.865234 0.719623 Rho 0.3195048E+03 3,-3 10 3 -3 3.584832 4.877295 1.024957 Rho 0.4552993E+00 3,-3 11 3 -3 -1.833818 1.345305 -2.193818 Rho 0.4554295E+00 3,-3 12 3 -1 -1.492479 2.629040 -1.353599 Rho 0.1511990E+00 |GRAD(Rho)| 0.9022535E-14 GRAD(Rho)x 0.3842792E-14 GRAD(Rho)y 0.4405412E-14 GRAD(Rho)z 0.6872514E-14 Laplacian 0.5709663E+00 (-1/4)Del**2(Rho)) -0.1427416E+00 Diamond 0.1181226E+01 Metallicity 0.5179063E+01 Ellipticity 0.1105891E+00 Gb(Abramov) 0.2183723E+00 Vb(Abramov) -0.2940030E+00 Hb(Abramov) -0.7563073E-01 Ex_ueg -0.5949089E-01 Ec_ueg -0.8520315E-02 Delta_ex -0.6156515E-01 Delta_ec 0.1468762E-01 Delta_et -0.1962725E+00 Pxc 0.6982241E+01 Qxc -0.4191635E+01 3,-1 13 3 -1 -1.563347 3.745618 -0.261234 Rho 0.2355923E+00 |GRAD(Rho)| 0.1060574E-14 GRAD(Rho)x -0.5658993E-15 GRAD(Rho)y 0.8039359E-15 GRAD(Rho)z 0.3978209E-15 Laplacian 0.8268030E+00 (-1/4)Del**2(Rho)) -0.2067007E+00 Diamond 0.2896487E+01 Metallicity 0.7489963E+01 Ellipticity 0.1203222E-01 Gb(Abramov) 0.3958306E+00 Vb(Abramov) -0.5849605E+00 Hb(Abramov) -0.1891299E+00 Ex_ueg -0.1074649E+00 Ec_ueg -0.1413495E-01 Delta_ex -0.9961363E-01 Delta_ec 0.1872381E-01 Delta_et -0.2607294E+00 Pxc 0.7602775E+01 Qxc -0.5320158E+01 3,-1 14 3 -1 1.282941 4.319720 -0.859791 Rho 0.1406860E+00 |GRAD(Rho)| 0.1389423E-11 GRAD(Rho)x -0.8852023E-12 GRAD(Rho)y -0.1069261E-11 GRAD(Rho)z -0.5995808E-13 Laplacian 0.5886230E+00 (-1/4)Del**2(Rho)) -0.1471557E+00 Diamond 0.1099225E+01 Metallicity 0.4455134E+01 Ellipticity 0.1683723E-01 Gb(Abramov) 0.2073702E+00 Vb(Abramov) -0.2675847E+00 Hb(Abramov) -0.6021450E-01 Ex_ueg -0.5404052E-01 Ec_ueg -0.7849976E-02 Delta_ex -0.6217185E-01 Delta_ec 0.1507118E-01 Delta_et -0.1985647E+00 Pxc 0.6884164E+01 Qxc -0.4125216E+01 3,-1 15 3 -1 -1.030068 2.407018 0.132190 Rho 0.2361598E+00 |GRAD(Rho)| 0.1636535E-15 GRAD(Rho)x 0.2520770E-17 GRAD(Rho)y 0.1500536E-15 GRAD(Rho)z -0.6526897E-16 Laplacian 0.8327019E+00 (-1/4)Del**2(Rho)) -0.2081755E+00 Diamond 0.2934494E+01 Metallicity 0.7466784E+01 Ellipticity 0.9830839E-02 Gb(Abramov) 0.3978505E+00 Vb(Abramov) -0.5875256E+00 Hb(Abramov) -0.1896750E+00 Ex_ueg -0.1078102E+00 Ec_ueg -0.1417406E-01 Delta_ex -0.1004354E+00 Delta_ec 0.1893045E-01 Delta_et -0.2640028E+00 Pxc 0.7606162E+01 Qxc -0.5305493E+01 3,-1 16 3 -1 2.153650 5.345390 -1.674568 Rho 0.2350056E+00 |GRAD(Rho)| 0.2569826E-15 GRAD(Rho)x 0.7215365E-16 GRAD(Rho)y 0.1450391E-15 GRAD(Rho)z 0.1994932E-15 Laplacian 0.8207498E+00 (-1/4)Del**2(Rho)) -0.2051875E+00 Diamond 0.2864441E+01 Metallicity 0.7513910E+01 Ellipticity 0.1258342E-01 Gb(Abramov) 0.3937517E+00 Vb(Abramov) -0.5823159E+00 Hb(Abramov) -0.1885642E+00 Ex_ueg -0.1071082E+00 Ec_ueg -0.1409455E-01 Delta_ex -0.9880812E-01 Delta_ec 0.1857845E-01 Delta_et -0.2585828E+00 Pxc 0.7599264E+01 Qxc -0.5318427E+01 3,-1 17 3 -1 -0.117336 3.349502 -0.733088 Rho 0.1407642E+00 |GRAD(Rho)| 0.6725863E-16 GRAD(Rho)x 0.2393376E-16 GRAD(Rho)y 0.2150786E-16 GRAD(Rho)z -0.5906191E-16 Laplacian 0.5889387E+00 (-1/4)Del**2(Rho)) -0.1472347E+00 Diamond 0.1100661E+01 Metallicity 0.4456873E+01 Ellipticity 0.1455270E-01 Gb(Abramov) 0.2075242E+00 Vb(Abramov) -0.2678136E+00 Hb(Abramov) -0.6028948E-01 Ex_ueg -0.5408060E-01 Ec_ueg -0.7854938E-02 Delta_ex -0.6221486E-01 Delta_ec 0.1507939E-01 Delta_et -0.1986938E+00 Pxc 0.6884916E+01 Qxc -0.4125821E+01 3,-1 18 3 -1 1.515580 5.810583 -0.406222 Rho 0.2369084E+00 |GRAD(Rho)| 0.4037621E-15 GRAD(Rho)x 0.3469989E-15 GRAD(Rho)y -0.5328854E-16 GRAD(Rho)z -0.1994390E-15 Laplacian 0.8398020E+00 (-1/4)Del**2(Rho)) -0.2099505E+00 Diamond 0.2973904E+01 Metallicity 0.7442811E+01 Ellipticity 0.8932835E-02 Gb(Abramov) 0.4004040E+00 Vb(Abramov) -0.5908575E+00 Hb(Abramov) -0.1904535E+00 Ex_ueg -0.1082661E+00 Ec_ueg -0.1422566E-01 Delta_ex -0.1013918E+00 Delta_ec 0.1910425E-01 Delta_et -0.2665941E+00 Pxc 0.7610617E+01 Qxc -0.5307292E+01 3,-1 19 3 -1 2.768642 4.867748 -0.322570 Rho 0.1508146E+00 |GRAD(Rho)| 0.2706838E-15 GRAD(Rho)x -0.3095397E-16 GRAD(Rho)y 0.1344682E-15 GRAD(Rho)z 0.2328731E-15 Laplacian 0.5695884E+00 (-1/4)Del**2(Rho)) -0.1423971E+00 Diamond 0.1174923E+01 Metallicity 0.5169611E+01 Ellipticity 0.1118753E+00 Gb(Abramov) 0.2176210E+00 Vb(Abramov) -0.2928449E+00 Hb(Abramov) -0.7522390E-01 Ex_ueg -0.5928931E-01 Ec_ueg -0.8495683E-02 Delta_ex -0.6137968E-01 Delta_ec 0.1466395E-01 Delta_et -0.1958913E+00 Pxc 0.6978757E+01 Qxc -0.4185753E+01 3,-1 20 3 -1 3.571712 4.825821 0.811566 Rho 0.3295950E+00 |GRAD(Rho)| 0.9697981E-15 GRAD(Rho)x -0.6581552E-15 GRAD(Rho)y 0.6812891E-15 GRAD(Rho)z -0.2078102E-15 Laplacian -0.1733873E+01 (-1/4)Del**2(Rho)) 0.4334683E+00 Diamond 0.6280645E+01 Metallicity -0.6250243E+01 Ellipticity 0.2188695E-02 Gb(Abramov) 0.1625682E+00 Vb(Abramov) -0.7586046E+00 Hb(Abramov) -0.5960365E+00 Ex_ueg -0.1681483E+00 Ec_ueg -0.2085318E-01 Delta_ex 0.1746686E+00 Delta_ec 0.6050953E-01 Delta_et -0.1453823E+01 Pxc 0.8063438E+01 Qxc 0.2886629E+01 3,-1 21 3 -1 -1.845924 1.563371 -2.167919 Rho 0.3297339E+00 |GRAD(Rho)| 0.1155136E-12 GRAD(Rho)x 0.1113806E-14 GRAD(Rho)y 0.8539888E-13 GRAD(Rho)z 0.7777649E-13 Laplacian -0.1734515E+01 (-1/4)Del**2(Rho)) 0.4336286E+00 Diamond 0.6282788E+01 Metallicity -0.6252319E+01 Ellipticity 0.2182421E-02 Gb(Abramov) 0.1627783E+00 Vb(Abramov) -0.7591853E+00 Hb(Abramov) -0.5964070E+00 Ex_ueg -0.1682428E+00 Ec_ueg -0.2086347E-01 Delta_ex 0.1747737E+00 Delta_ec 0.6051110E-01 Delta_et -0.1454189E+01 Pxc 0.8063989E+01 Qxc 0.2888292E+01 3,-1 1 2 3 4 5 6 7 8 9 10 13 12 17 15 21 14 16 19 20 18 1 1 1 1 3 4 5 6 6 7 2 3 4 8 11 9 9 9 10 9 1.724263 1.897524 1.908381 1.723267 0.982415 1.908657 1.725480 1.898385 0.982450 1.721770 1.724337 1.898727 1.908695 1.723332 0.982636 1.908989 1.725556 1.899628 0.982677 1.721837 21 23 23 21 17 23 21 23 17 21 1 2 3 4 5 6 7 8 9 10 11 Mo O O O O O O O Mo H H 2.2924 -0.6972 -0.7386 -0.9808 -0.6987 -0.7384 -0.6976 -0.7003 2.2888 0.3346 0.3359 1.9651 1.9860 1.8912 1.9432 1.9852 1.8904 1.9865 1.9855 1.9673 0.5708 0.5696 6.1142 4.6762 4.8161 5.0115 4.6789 4.8168 4.6754 4.6795 6.1159 0.0946 0.0945 3.6283 0.0349 0.0313 0.0261 0.0346 0.0313 0.0357 0.0353 3.6279 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 Mo O O O O O O O Mo H H 3.106419 -0.971247 -0.680067 -1.238250 -0.971090 -0.680137 -0.967699 -0.968473 3.106314 0.132273 0.131957 2.275436 -0.713515 -0.790631 -0.949867 -0.706432 -0.787954 -0.722513 -0.715908 2.278214 0.415094 0.418077 -0.170837 -0.097176 -0.261944 0.392059 -0.050830 -0.240430 -0.034072 -0.086631 -0.343100 0.451662 0.441299 1.83482609 -4.14953064 0.51066466 4.56573868 12.33628310 12.16499032 15.38817700 -24.07703201 17.27958749 11.74074890 -54.0276 74.1722 -43.1806 -55.5974 -1.0358 -79.6691 Mar03-2024 21:22:31 Nodes: 1 Procs: 1 Mar03-2024 21:22:31 Nodes: 1 Procs: 1 0 Mar03-2024 21:22:31 Nodes: 1 Procs: 1 Mar03-2024 21:22:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 21:22:33 Nodes: 1 Procs: 1 Mar03-2024 21:22:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar03-2024 21:22:34 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -2.92781491 -2.92781084 -2.92778699 GEOMETRY CONVERGED