ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jan12-2024 12:17:24 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.30 0.04 1.19 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 Jan12-2024 12:17:24 Nodes: 1 Procs: 1 Jan12-2024 12:17:25 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jan12-2024 12:17:26 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.03 0.47 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 Jan12-2024 12:17:24 Nodes: 1 Procs: 1 Jan12-2024 12:17:25 Nodes: 1 Procs: 1 0 Jan12-2024 12:17:26 Nodes: 1 Procs: 1 Jan12-2024 12:17:27 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jan12-2024 12:17:27 Hydrogen (TZP) kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.17 0.05 1.26 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Jan12-2024 12:17:24 Nodes: 1 Procs: 1 Jan12-2024 12:17:25 Nodes: 1 Procs: 1 0 Jan12-2024 12:17:26 Nodes: 1 Procs: 1 Jan12-2024 12:17:27 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jan12-2024 12:17:27 Nodes: 1 Procs: 1 Jan12-2024 12:17:28 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jan12-2024 12:17:30 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 479.6758 AuxInfo=1/1/N:6;2;3;4;5;7;8;1;9/rA:10nWO1O1OO1OO1O1WH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.143,3.0851,-.5759;-2.3088,4.3346,-.1409;-1.6928,2.2957,-2.0559;.6407,3.8379,-.8521;2.4456,5.6448,-2.3029;3.3692,4.7925,.3291;1.0676,6.6562,-.0683;-1.098,1.8843,.7168;1.8553,5.2518,-.7148;3.3365,5.0158,1.2835;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 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.W ADF 2019 Jan12-2024 12:17:28 1 1 Tungsten TZP 4d t21.O ADF 2019 Jan12-2024 12:17:27 1 1 Oxygen TZP 1s t21.H ADF 2019 Jan12-2024 12:17:25 1 1 Hydrogen TZP 1 1 -3.06043573 0.00023097 0.00050000 T 0.00005417 0.00033333 T 0.00023097 0.00005417 0.00549557 0.01000000 T 0.00213821 0.00666667 T Cartesian 479.6758 AuxInfo=1/1/N:6;2;3;4;5;7;8;1;9/rA:10nWO1O1OO1OO1O1WH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1425,3.0851,-.5755;-2.3069,4.3341,-.1354;-1.6955,2.2991,-2.0561;.6411,3.8378,-.8534;2.4485,5.6432,-2.3038;3.3674,4.7929,.3313;1.0674,6.6567,-.0723;-1.0953,1.8816,.7146;1.8558,5.2516,-.7163;3.3323,5.0165,1.2856;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 2 2 CONVERGED -3.06044090 0.00038608 0.00050000 T 0.00008847 0.00033333 T 0.00038608 0.00008847 0.00344902 0.01000000 T 0.00132181 0.00666667 T NOSYM -1 W O O O O O O O W H 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 183.95093200 1.00782500 1.000000 298.150000 958.2157 7088.0576 7131.6138 1 NOSYM 298.15 44.399 32.249 24.931 101.579 0.889 0.889 23.080 24.857 2.981 2.981 26.072 32.034 299.23 93.47 414.71 0.816985 -57.013 -35.544 -25.700 122.401 135.188 147.274 173.731 221.172 230.779 251.277 272.257 307.454 309.084 315.242 352.992 653.697 736.698 799.272 849.906 853.437 905.019 940.719 967.886 3633.373 W O O O O O O O W H -0.005 -0.003 -0.000 -0.002 0.041 -0.116 0.167 0.089 -0.115 0.091 -0.108 0.354 -0.290 -0.089 -0.113 0.219 0.170 -0.213 0.024 0.000 0.032 -0.254 -0.060 -0.045 0.007 -0.003 0.020 0.486 0.429 -0.266 0.011 0.001 0.013 0.119 -0.012 0.338 -0.117 0.356 -0.128 0.059 -0.076 0.107 0.139 -0.243 -0.016 -0.105 0.226 0.233 -0.122 0.067 -0.317 -0.005 -0.276 -0.245 -0.007 -0.007 -0.012 -0.223 0.396 0.189 0.080 0.049 -0.010 0.355 0.323 -0.058 -0.148 0.033 0.084 0.234 -0.333 -0.173 -0.083 0.213 0.066 0.015 0.218 0.012 -0.417 -0.315 0.098 -0.095 0.150 0.089 -0.066 -0.073 -0.001 -0.237 -0.172 0.096 -0.042 -0.001 0.004 -0.138 -0.095 0.018 -0.006 -0.028 0.007 -0.028 0.036 0.002 0.083 0.099 0.040 0.160 0.304 -0.021 -0.083 -0.092 0.016 0.018 -0.014 -0.014 0.044 -0.014 -0.009 -0.444 -0.755 0.209 0.014 -0.005 0.039 -0.001 0.015 -0.060 0.186 0.101 -0.077 0.013 -0.005 0.041 0.090 0.086 0.019 -0.090 -0.132 0.011 -0.019 -0.020 0.038 -0.194 -0.080 -0.019 -0.011 0.012 -0.036 -0.453 -0.789 0.155 0.040 0.140 0.021 -0.420 -0.274 0.038 0.505 0.059 -0.106 0.034 -0.075 -0.024 -0.168 -0.106 -0.054 -0.072 -0.104 0.029 -0.224 -0.174 -0.029 0.445 0.039 -0.093 -0.049 -0.087 0.000 0.125 0.268 -0.053 -0.015 -0.006 0.015 -0.053 -0.031 -0.014 0.022 0.013 -0.005 0.003 -0.003 -0.049 0.010 0.150 -0.001 -0.058 0.023 0.110 -0.012 -0.074 0.052 -0.087 -0.033 -0.007 0.028 -0.003 -0.022 0.293 0.917 -0.090 -0.010 0.004 -0.034 -0.014 -0.036 0.060 -0.162 -0.103 0.073 0.117 -0.071 0.422 -0.195 0.061 -0.129 -0.181 -0.124 0.235 -0.062 -0.095 0.088 0.114 0.072 0.012 0.047 0.024 -0.034 -0.563 -0.389 0.286 -0.007 0.001 -0.001 -0.112 -0.111 0.021 -0.126 -0.043 0.073 0.100 -0.034 0.026 0.111 0.033 0.053 0.100 -0.299 -0.197 -0.422 -0.072 -0.277 -0.119 -0.019 -0.023 0.044 0.046 0.030 0.667 -0.040 -0.242 -0.009 0.022 -0.014 -0.099 -0.081 0.060 -0.044 -0.086 0.056 0.225 -0.339 0.288 0.473 0.120 0.200 0.004 0.033 -0.174 0.213 0.090 0.116 0.085 0.024 -0.030 -0.067 -0.003 -0.030 0.279 0.429 -0.258 -0.085 -0.050 0.003 0.304 0.324 0.005 0.268 0.092 -0.226 -0.177 0.125 0.248 0.148 0.176 0.082 0.035 -0.064 -0.065 -0.171 -0.081 -0.108 0.404 0.081 0.125 0.013 -0.009 -0.008 0.371 0.304 -0.142 -0.040 0.053 0.027 0.131 0.304 -0.088 0.156 -0.504 0.275 0.019 -0.042 -0.032 -0.075 0.092 0.006 0.006 -0.015 0.021 0.035 0.061 -0.107 0.079 -0.477 -0.488 0.010 -0.001 0.008 -0.038 -0.118 0.044 -0.016 0.017 -0.063 0.172 -0.076 0.716 0.368 -0.353 -0.044 -0.014 0.007 -0.049 -0.040 0.056 0.008 0.005 0.001 0.008 0.025 0.034 -0.062 -0.334 0.221 0.095 0.000 -0.008 0.004 -0.016 -0.048 0.019 0.004 -0.007 0.003 -0.067 -0.058 -0.048 -0.042 0.118 -0.047 0.072 -0.163 -0.020 -0.267 0.510 0.097 0.016 -0.029 0.063 0.228 0.295 -0.500 0.037 0.058 0.069 -0.001 -0.054 0.030 -0.136 -0.391 0.142 -0.121 -0.046 0.022 -0.001 0.071 0.017 0.180 0.077 -0.147 0.445 -0.527 -0.409 -0.102 -0.197 -0.108 -0.006 -0.042 0.046 0.040 0.062 0.095 0.175 0.035 0.080 0.059 0.093 0.015 -0.200 -0.305 0.104 0.003 0.002 -0.000 -0.010 0.007 0.003 -0.006 -0.006 -0.011 -0.062 -0.044 -0.006 -0.007 0.011 -0.033 -0.494 0.176 -0.264 0.003 -0.001 -0.005 -0.001 -0.009 0.009 0.043 -0.011 0.028 0.668 -0.434 -0.103 0.001 0.001 -0.000 -0.004 0.003 0.001 -0.002 -0.003 -0.005 -0.025 -0.015 -0.002 -0.008 -0.002 0.023 -0.030 -0.014 -0.095 -0.015 0.007 -0.009 -0.000 -0.004 0.004 0.011 -0.000 0.008 -0.878 0.416 -0.209 0.042 0.020 -0.006 -0.116 0.093 0.039 -0.064 -0.079 -0.134 -0.660 -0.543 0.013 -0.058 -0.062 0.152 0.101 -0.035 0.094 0.059 -0.151 -0.042 -0.010 -0.114 0.117 0.021 0.058 -0.016 0.254 -0.155 0.132 -0.024 0.020 -0.100 0.033 -0.032 0.024 0.223 0.287 0.573 0.001 -0.004 0.012 -0.000 -0.001 0.000 -0.000 0.000 -0.000 0.000 -0.001 0.000 0.014 -0.483 0.540 0.000 0.000 0.000 0.001 -0.001 0.000 -0.037 0.094 0.028 0.530 -0.566 -0.202 -0.130 -0.225 -0.368 0.021 0.001 -0.004 0.000 0.001 0.001 -0.000 0.001 0.000 -0.002 0.005 0.002 0.016 -0.280 0.256 -0.001 -0.001 -0.000 0.004 -0.000 0.000 -0.002 -0.001 0.000 0.004 -0.002 -0.001 0.004 0.005 0.007 0.017 0.024 0.013 -0.245 -0.150 0.648 -0.032 0.009 0.024 -0.284 0.494 0.242 0.001 0.007 -0.006 0.047 -0.032 -0.081 0.316 -0.015 0.034 0.038 0.015 -0.006 -0.375 0.390 0.140 -0.177 -0.242 -0.447 0.202 0.151 -0.008 0.047 0.038 -0.125 0.012 -0.001 0.006 -0.071 0.141 0.058 0.006 -0.365 0.389 -0.007 -0.025 0.005 -0.007 0.016 0.003 -0.003 -0.002 0.000 -0.055 0.063 0.021 -0.026 -0.037 -0.069 0.254 0.204 0.000 -0.199 -0.150 0.550 -0.079 0.023 -0.048 0.319 -0.572 -0.247 0.003 -0.056 0.060 -0.016 0.048 -0.023 0.030 -0.049 -0.046 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.001 0.000 -0.000 -0.000 -0.000 0.001 0.001 -0.014 -0.061 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.019 0.223 0.973 -57.013130 -35.544483 -25.700067 122.400577 135.188235 147.273952 173.730785 221.171603 230.778864 251.276527 272.257472 307.453932 309.083696 315.242429 352.991709 653.697474 736.697937 799.271691 849.906130 853.437293 905.019129 940.719044 967.886399 3633.373135 734.867546 254.819480 1121.582421 1953.862784 1085.659742 391.366964 1862.913763 231.651724 730.701356 497.679178 203.575180 99.794006 68.268571 183.882100 429.958747 3086.068982 238.640064 7586.556340 2239.092197 2147.871716 1792.451773 68.980559 286.872015 377.524491 -10.501758 -2.270298 -7.225094 59.945363 36.788383 14.447349 81.123673 12.842305 42.268225 31.345807 13.892574 7.690642 5.289017 14.529885 38.042528 505.662219 44.066736 1519.907608 477.002888 459.470916 406.614918 16.265399 69.597019 343.821636 -57.013 -35.544 -25.700 6.638 -7.068 47.312 -0.085 0.018 -0.001 -0.043 -0.034 0.082 -0.047 -0.033 0.023 11.110 2.488 7.067 0.00002821 -0.00003214 0.00411040 16.919088 16.997062 48.522512 1.000000 298.150000 958.2157 7088.0576 7131.6138 1 NOSYM 298.15 44.399 32.249 29.858 106.506 0.889 0.889 23.675 25.452 2.981 2.981 28.051 34.012 479.6758 AuxInfo=1/1/N:6;2;3;4;5;7;8;1;9/rA:10nWO1O1OO1OO1O1WH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;/rC:-1.1425,3.0851,-.5755;-2.3069,4.3341,-.1354;-1.6955,2.2991,-2.0561;.6411,3.8378,-.8534;2.4485,5.6432,-2.3038;3.3674,4.7929,.3313;1.0674,6.6567,-.0723;-1.0953,1.8816,.7146;1.8558,5.2516,-.7163;3.3323,5.0165,1.2856;/R:/0/N:6,5,7,2,3,8,4,9,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 -8.643 -8.432 -8.053 -7.914 -7.687 -7.451 -7.275 -6.719 -6.706 -6.342 -2.548 -2.469 -1.627 -1.195 -1.179 -1.005 -0.414 -0.152 0.054 0.420 A A A A A A A A A A A A A A A A A A A A 0.00000000011253 0.00008985719136 0.00009862045059 1 2 3 4 5 6 7 8 9 10 74 74 8 8 8 8 8 8 8 1 -1.142486 3.085119 -0.575537 1.855812 5.251557 -0.716346 -2.306894 4.334130 -0.135439 -1.695547 2.299074 -2.056058 0.641087 3.837797 -0.853428 2.448537 5.643210 -2.303831 3.367364 4.792920 0.331291 1.067402 6.656689 -0.072316 -1.095318 1.881621 0.714560 3.332257 5.016538 1.285575 1 3 -3 -1.142486 3.085119 -0.575537 Rho 0.4361417E+07 3,-3 2 3 -3 1.855812 5.251557 -0.716346 Rho 0.4361416E+07 3,-3 3 3 -3 -2.306894 4.334130 -0.135439 Rho 0.3192293E+03 3,-3 4 3 -3 -1.695547 2.299074 -2.056058 Rho 0.3192224E+03 3,-3 5 3 -3 0.641087 3.837797 -0.853428 Rho 0.3187533E+03 3,-3 6 3 -3 2.448537 5.643210 -2.303831 Rho 0.3193312E+03 3,-3 7 3 -3 3.367364 4.792920 0.331291 Rho 0.3187020E+03 3,-3 8 3 -3 1.067402 6.656689 -0.072316 Rho 0.3193477E+03 3,-3 9 3 -3 -1.095318 1.881621 0.714560 Rho 0.3192243E+03 3,-3 10 3 -3 3.332257 5.016538 1.285575 Rho 0.4545912E+00 3,-3 11 3 -1 2.646991 5.020206 -0.136084 Rho 0.1607285E+00 |GRAD(Rho)| 0.5093496E-09 GRAD(Rho)x -0.4013054E-09 GRAD(Rho)y 0.1177256E-09 GRAD(Rho)z -0.2907434E-09 Laplacian 0.6213345E+00 (-1/4)Del**2(Rho)) -0.1553336E+00 Diamond 0.1391476E+01 Metallicity 0.5269580E+01 Ellipticity 0.1049208E+00 Gb(Abramov) 0.2399796E+00 Vb(Abramov) -0.3246256E+00 Hb(Abramov) -0.8464596E-01 Ex_ueg -0.6454200E-01 Ec_ueg -0.9133795E-02 Delta_ex -0.6808625E-01 Delta_ec 0.1587354E-01 Delta_et -0.2142269E+00 Pxc 0.7066285E+01 Qxc -0.4289292E+01 3,-1 12 3 -1 2.175852 5.465929 -1.576809 Rho 0.2429708E+00 |GRAD(Rho)| 0.1157498E-10 GRAD(Rho)x 0.3938515E-11 GRAD(Rho)y 0.2614682E-11 GRAD(Rho)z -0.1056560E-10 Laplacian 0.8676340E+00 (-1/4)Del**2(Rho)) -0.2169085E+00 Diamond 0.3118636E+01 Metallicity 0.7513921E+01 Ellipticity 0.1491261E-01 Gb(Abramov) 0.4162445E+00 Vb(Abramov) -0.6155806E+00 Hb(Abramov) -0.1993361E+00 Ex_ueg -0.1119757E+00 Ec_ueg -0.1464472E-01 Delta_ex -0.1051879E+00 Delta_ec 0.1913683E-01 Delta_et -0.2653637E+00 Pxc 0.7646150E+01 Qxc -0.5496618E+01 3,-1 13 3 -1 1.197863 4.503133 -0.785229 Rho 0.1652487E+00 |GRAD(Rho)| 0.3744886E-15 GRAD(Rho)x -0.1087184E-15 GRAD(Rho)y -0.3576783E-15 GRAD(Rho)z -0.2209740E-16 Laplacian 0.6984966E+00 (-1/4)Del**2(Rho)) -0.1746241E+00 Diamond 0.1586718E+01 Metallicity 0.4909217E+01 Ellipticity 0.1376346E-01 Gb(Abramov) 0.2592941E+00 Vb(Abramov) -0.3439640E+00 Hb(Abramov) -0.8466992E-01 Ex_ueg -0.6697341E-01 Ec_ueg -0.9426691E-02 Delta_ex -0.7680114E-01 Delta_ec 0.1724322E-01 Delta_et -0.2323231E+00 Pxc 0.7104657E+01 Qxc -0.4453991E+01 3,-1 14 3 -1 -0.200507 3.493852 -0.718497 Rho 0.1302730E+00 |GRAD(Rho)| 0.5398785E-15 GRAD(Rho)x 0.5201460E-15 GRAD(Rho)y 0.1340209E-15 GRAD(Rho)z -0.5436257E-16 Laplacian 0.5751249E+00 (-1/4)Del**2(Rho)) -0.1437812E+00 Diamond 0.9929755E+00 Metallicity 0.4011205E+01 Ellipticity 0.8816819E-02 Gb(Abramov) 0.1919768E+00 Vb(Abramov) -0.2401724E+00 Hb(Abramov) -0.4819559E-01 Ex_ueg -0.4877427E-01 Ec_ueg -0.7192930E-02 Delta_ex -0.5978771E-01 Delta_ec 0.1529720E-01 Delta_et -0.1997169E+00 Pxc 0.6780863E+01 Qxc -0.3908409E+01 3,-1 15 3 -1 1.428330 6.014556 -0.369299 Rho 0.2452367E+00 |GRAD(Rho)| 0.1226186E-14 GRAD(Rho)x 0.5476305E-15 GRAD(Rho)y -0.9728546E-15 GRAD(Rho)z -0.5071356E-15 Laplacian 0.8857262E+00 (-1/4)Del**2(Rho)) -0.2214315E+00 Diamond 0.3236469E+01 Metallicity 0.7475201E+01 Ellipticity 0.1240223E-01 Gb(Abramov) 0.4234953E+00 Vb(Abramov) -0.6255590E+00 Hb(Abramov) -0.2020637E+00 Ex_ueg -0.1133703E+00 Ec_ueg -0.1480187E-01 Delta_ex -0.1077304E+00 Delta_ec 0.1963903E-01 Delta_et -0.2731163E+00 Pxc 0.7659187E+01 Qxc -0.5485527E+01 3,-1 16 3 -1 -1.444057 2.659290 -1.374637 Rho 0.2268801E+00 |GRAD(Rho)| 0.2152782E-10 GRAD(Rho)x 0.6732070E-11 GRAD(Rho)y 0.9585524E-11 GRAD(Rho)z 0.1806222E-10 Laplacian 0.8255319E+00 (-1/4)Del**2(Rho)) -0.2063830E+00 Diamond 0.2727167E+01 Metallicity 0.7044875E+01 Ellipticity 0.1316659E-01 Gb(Abramov) 0.3799123E+00 Vb(Abramov) -0.5534417E+00 Hb(Abramov) -0.1735294E+00 Ex_ueg -0.1021991E+00 Ec_ueg -0.1353689E-01 Delta_ex -0.9828314E-01 Delta_ec 0.1852358E-01 Delta_et -0.2559222E+00 Pxc 0.7549672E+01 Qxc -0.5305840E+01 3,-1 17 3 -1 -1.774383 3.758430 -0.337407 Rho 0.2277943E+00 |GRAD(Rho)| 0.2227741E-10 GRAD(Rho)x 0.1469721E-10 GRAD(Rho)y -0.1579175E-10 GRAD(Rho)z -0.5558417E-11 Laplacian 0.8309324E+00 (-1/4)Del**2(Rho)) -0.2077331E+00 Diamond 0.2762149E+01 Metallicity 0.7046155E+01 Ellipticity 0.1282930E-01 Gb(Abramov) 0.3824420E+00 Vb(Abramov) -0.5571509E+00 Hb(Abramov) -0.1747089E+00 Ex_ueg -0.1027485E+00 Ec_ueg -0.1359945E-01 Delta_ex -0.9905126E-01 Delta_ec 0.1866208E-01 Delta_et -0.2580466E+00 Pxc 0.7555343E+01 Qxc -0.5307622E+01 3,-1 18 3 -1 -1.119930 2.433848 0.121587 Rho 0.2269668E+00 |GRAD(Rho)| 0.4726108E-15 GRAD(Rho)x -0.5739495E-17 GRAD(Rho)y 0.8597723E-16 GRAD(Rho)z -0.4646891E-15 Laplacian 0.8262701E+00 (-1/4)Del**2(Rho)) -0.2065675E+00 Diamond 0.2732186E+01 Metallicity 0.7043063E+01 Ellipticity 0.1308144E-01 Gb(Abramov) 0.3801897E+00 Vb(Abramov) -0.5538119E+00 Hb(Abramov) -0.1736222E+00 Ex_ueg -0.1022511E+00 Ec_ueg -0.1354282E-01 Delta_ex -0.9838837E-01 Delta_ec 0.1855166E-01 Delta_et -0.2563708E+00 Pxc 0.7550210E+01 Qxc -0.5303480E+01 3,-1 19 3 -1 3.336583 4.968065 1.072157 Rho 0.3304010E+00 |GRAD(Rho)| 0.8392406E-13 GRAD(Rho)x 0.7972076E-13 GRAD(Rho)y -0.1664194E-13 GRAD(Rho)z -0.2027053E-13 Laplacian -0.1751698E+01 (-1/4)Del**2(Rho)) 0.4379246E+00 Diamond 0.6329691E+01 Metallicity -0.6211876E+01 Ellipticity 0.1928099E-02 Gb(Abramov) 0.1614392E+00 Vb(Abramov) -0.7608030E+00 Hb(Abramov) -0.5993638E+00 Ex_ueg -0.1686968E+00 Ec_ueg -0.2091291E-01 Delta_ex 0.1767519E+00 Delta_ec 0.6092011E-01 Delta_et -0.1465941E+01 Pxc 0.8066636E+01 Qxc 0.2901372E+01 3,-1 1 2 3 4 5 6 7 8 9 17 16 14 18 13 12 11 19 15 1 1 1 1 4 5 6 6 7 2 3 4 8 9 9 9 10 9 1.763394 1.765131 1.955729 1.764932 1.868975 1.739202 1.895437 0.980763 1.735154 1.763482 1.765217 1.955922 1.765021 1.869176 1.739264 1.896637 0.980981 1.735208 23 22 23 23 23 21 23 17 21 1 2 3 4 5 6 7 8 9 10 W O O O O O O O W H 2.2503 -0.8741 -0.8761 -1.0410 -0.7936 -0.7746 -0.7900 -0.8752 2.4304 0.3437 2.1030 1.9572 1.9565 1.9311 1.9689 1.8866 1.9699 1.9566 2.0904 0.5622 6.1822 4.8843 4.8872 5.0804 4.7884 4.8552 4.7829 4.8862 6.1213 0.0941 3.4389 0.0326 0.0323 0.0296 0.0363 0.0329 0.0372 0.0323 3.3320 0.0000 14.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0258 0.0000 1 2 3 4 5 6 7 8 9 10 W O O O O O O O W H 2.360181 -0.917715 -0.921629 -0.979535 -0.824827 -0.550904 -0.817643 -0.920813 2.436955 0.135930 1.916796 -0.809248 -0.813873 -0.734259 -0.693946 -0.720483 -0.699700 -0.813645 1.942165 0.426192 2.235027 -0.886042 -0.889578 -0.858681 -0.715702 -0.742420 -0.732731 -0.892233 2.054424 0.427936 7.82860983 -16.82785662 6.20761139 19.57034311 21.45559248 22.76748509 8.66688012 -49.63521757 31.80084862 28.17962509 -61.6933 75.0941 -24.8454 -68.9101 -2.9241 -83.2788 Jan12-2024 12:17:24 Nodes: 1 Procs: 1 Jan12-2024 12:17:25 Nodes: 1 Procs: 1 0 Jan12-2024 12:17:26 Nodes: 1 Procs: 1 Jan12-2024 12:17:27 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jan12-2024 12:17:27 Nodes: 1 Procs: 1 Jan12-2024 12:17:28 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jan12-2024 12:17:30 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -3.06043573 -3.06044090 GEOMETRY CONVERGED