ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:28:16 Oxygen (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.01 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 Mar07-2024 15:28:16 Nodes: 1 Procs: 1 Mar07-2024 15:28:16 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:28:17 Oxygen (TZP, 1s frozen) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 0.02 1.42 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 Mar07-2024 15:28:16 Nodes: 1 Procs: 1 Mar07-2024 15:28:16 Nodes: 1 Procs: 1 0 Mar07-2024 15:28:17 Nodes: 1 Procs: 1 Mar07-2024 15:28:18 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:28:20 Oxygen (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 479.6758 AuxInfo=1/0/N:2;3;4;5;6;7;8;1;9/rA:9nWO1O1OO1O1O1O1W/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.107,3.0608,-.5598;-2.1569,4.3663,-.1481;-1.8299,2.2206,-2.1002;.6584,3.7131,-.8706;2.2878,5.6524,-2.3959;3.5632,4.5685,-.0125;1.2677,6.4736,.0734;-1.0644,1.9635,.769;1.9269,5.1358,-.7888;/R:/0/N:2,3,8,5,6,7,4,1,9/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 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 Mar07-2024 15:28:18 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar07-2024 15:28:16 1 1 Oxygen TZP 1s 1 1 -3.05973320 0.16916947 0.00100000 F 0.06461129 0.00066667 F 0.16916947 0.06461129 0.07998131 0.01000000 F 0.02816669 0.00666667 F Cartesian 479.6758 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479.6758 AuxInfo=1/0/N:2;3;4;5;6;7;8;1;9/rA:9nWO1O1OO1O1O1O1W/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.1167,3.0573,-.5646;-2.2145,4.3715,-.1222;-1.7368,2.2651,-2.0246;.6592,3.7117,-.8834;2.3478,5.6593,-2.4533;3.4278,4.5619,-.0191;1.3211,6.52,.0901;-1.0894,1.8754,.7541;1.9474,5.1325,-.8106;/R:/0/N:2,3,8,5,6,7,4,1,9/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 4 4 -3.08373560 0.00231812 0.00100000 F 0.00095009 0.00066667 F 0.00231812 0.00095009 0.00722694 0.01000000 T 0.00409977 0.00666667 T Cartesian 479.6758 AuxInfo=1/0/N:2;3;4;5;6;7;8;1;9/rA:9nWO1O1OO1O1O1O1W/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.1174,3.0571,-.5615;-2.2203,4.3664,-.1159;-1.7322,2.2714,-2.0241;.6581,3.7133,-.8828;2.3546,5.6562,-2.4552;3.4209,4.5602,-.0175;1.3254,6.527,.0848;-1.0901,1.8681,.7511;1.9468,5.1348,-.8123;/R:/0/N:2,3,8,5,6,7,4,1,9/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 5 5 CONVERGED -3.08376764 0.00098724 0.00100000 T 0.00038570 0.00066667 T 0.00098724 0.00038570 0.00657242 0.01000000 T 0.00274715 0.00666667 T NOSYM -2 W O O O O O O O W 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 183.95093200 1.000000 298.150000 939.2713 7074.9210 7081.3488 1 NOSYM 298.15 44.393 32.220 26.883 103.496 0.889 0.889 16.844 18.621 2.981 2.981 25.052 31.014 345.73 48.08 415.58 0.550257 -35.186 12.073 23.417 152.636 156.458 156.642 250.334 271.261 272.398 304.755 305.760 306.084 307.391 359.808 769.671 839.279 839.638 843.105 843.817 925.251 936.465 W O O O O O O O W -0.000 -0.005 0.013 0.033 0.039 -0.034 0.220 0.251 -0.218 0.144 -0.151 0.518 -0.354 -0.192 -0.140 0.210 0.249 -0.188 0.044 0.067 -0.069 -0.369 -0.184 -0.142 0.006 -0.001 0.011 -0.017 -0.016 0.016 -0.000 -0.134 0.407 -0.131 0.306 -0.110 -0.061 0.091 0.014 0.317 -0.294 -0.039 -0.152 0.072 0.331 -0.051 0.214 -0.360 0.118 -0.311 -0.255 0.014 0.021 -0.015 -0.096 -0.048 0.009 -0.448 -0.310 -0.089 0.214 -0.187 -0.046 -0.232 0.363 0.166 0.020 -0.037 -0.049 0.047 -0.237 -0.153 0.485 0.217 0.051 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0.043 -0.074 -0.080 -0.133 -0.748 -0.507 0.061 -0.052 -0.063 0.156 -0.147 0.040 -0.072 0.031 -0.137 -0.075 -0.015 -0.119 0.126 0.042 0.043 0.000 -0.003 0.003 -0.007 0.014 -0.016 -0.003 0.017 0.018 0.036 0.014 -0.000 0.014 -0.163 -0.230 0.696 0.524 -0.201 0.305 -0.022 0.065 0.079 0.001 -0.040 0.045 -0.030 0.032 -0.095 -0.029 0.032 -0.096 0.092 -0.105 -0.001 0.220 0.251 0.508 0.009 0.000 0.013 0.012 0.017 -0.052 -0.043 0.017 -0.025 -0.001 0.000 -0.002 0.010 -0.508 0.579 0.003 -0.003 0.007 0.015 -0.045 -0.020 -0.242 0.286 0.101 0.086 0.129 0.216 -0.014 -0.017 -0.000 0.083 0.062 -0.257 0.374 -0.151 0.176 0.245 -0.546 -0.347 -0.006 0.100 -0.087 -0.061 0.057 0.038 0.025 -0.081 -0.034 -0.426 0.508 0.177 0.153 0.227 0.376 -0.013 0.015 0.009 -0.050 -0.039 0.155 -0.205 0.082 -0.096 -0.140 0.308 0.197 -0.008 0.188 -0.166 0.035 -0.031 -0.023 0.034 0.012 -0.005 -0.259 0.294 0.102 -0.144 -0.177 -0.322 -0.004 -0.017 -0.004 0.100 0.126 -0.377 0.352 -0.128 0.187 -0.144 0.344 0.218 -0.002 -0.258 0.283 -0.025 -0.028 -0.002 0.015 0.004 -0.002 -0.246 0.291 0.099 -0.136 -0.170 -0.313 0.357 0.242 -0.029 -0.082 -0.104 0.320 -0.294 0.111 -0.157 0.129 -0.288 -0.186 0.002 -0.248 0.273 0.008 0.010 0.001 -35.186378 12.072545 23.416788 152.635956 156.457681 156.642074 250.333747 271.261343 272.398372 304.755159 305.759698 306.084202 307.391148 359.808357 769.670942 839.278901 839.637706 843.104664 843.817153 925.251081 936.464588 770.361499 0.000000 787.736251 31.893852 10.654414 284.315610 502.283451 240.631299 864.180767 42.693850 241.275439 34.271359 153.990299 297.952304 9151.908412 2726.014585 1995.541794 532.938889 4044.803037 33.039147 2.862017 -6.794339 0.000000 4.623664 1.220231 0.417835 11.163161 31.517106 16.361311 59.004777 3.261328 18.491469 2.629362 11.864865 26.871757 1765.610189 573.472439 419.982149 112.625563 855.507454 7.662430 0.671802 -35.186 8.996 -0.023 0.023 -0.082 7.607 0.00005108 16.680358 1.000000 298.150000 939.2713 7074.9210 7081.3488 1 NOSYM 298.15 44.393 32.220 26.883 103.496 0.889 0.889 16.844 18.621 2.981 2.981 25.052 31.014 479.6758 AuxInfo=1/0/N:2;3;4;5;6;7;8;1;9/rA:9nWO1O1OO1O1O1O1W/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.1174,3.0571,-.5615;-2.2203,4.3664,-.1159;-1.7322,2.2714,-2.0241;.6581,3.7133,-.8828;2.3546,5.6562,-2.4552;3.4209,4.5602,-.0175;1.3254,6.527,.0848;-1.0901,1.8681,.7511;1.9468,5.1348,-.8123;/R:/0/N:2,3,8,5,6,7,4,1,9/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 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 -7.530 -7.254 -7.206 -7.096 -6.515 -6.494 -6.458 -6.412 -6.129 -6.124 -1.517 -1.459 -1.037 -0.717 -0.532 -0.159 0.341 0.609 0.785 0.880 A A A A A A A A A A A A A A A A A A A A 0.00000000011235 0.00007541947298 0.00009104743077 1 2 3 4 5 6 7 8 9 74 74 8 8 8 8 8 8 8 -1.117433 3.057124 -0.561471 1.946829 5.134814 -0.812309 -2.220299 4.366440 -0.115907 -1.732170 2.271423 -2.024148 0.658147 3.713326 -0.882821 2.354609 5.656170 -2.455210 3.420881 4.560213 -0.017536 1.325369 6.526957 0.084839 -1.090134 1.868132 0.751064 1 3 -3 -1.117433 3.057124 -0.561471 Rho 0.4361417E+07 3,-3 2 3 -3 1.946829 5.134814 -0.812309 Rho 0.4361417E+07 3,-3 3 3 -3 -2.220299 4.366440 -0.115907 Rho 0.3192016E+03 3,-3 4 3 -3 -1.732170 2.271423 -2.024148 Rho 0.3191945E+03 3,-3 5 3 -3 0.658147 3.713326 -0.882821 Rho 0.3187174E+03 3,-3 6 3 -3 2.354609 5.656170 -2.455210 Rho 0.3191942E+03 3,-3 7 3 -3 3.420881 4.560213 -0.017536 Rho 0.3191945E+03 3,-3 8 3 -3 1.325369 6.526957 0.084839 Rho 0.3192019E+03 3,-3 9 3 -3 -1.090134 1.868132 0.751064 Rho 0.3191942E+03 3,-3 10 3 -1 -1.105228 2.414390 0.147342 Rho 0.2232651E+00 |GRAD(Rho)| 0.4082696E-15 GRAD(Rho)x -0.5615828E-16 GRAD(Rho)y -0.3606056E-15 GRAD(Rho)z 0.1830133E-15 Laplacian 0.8146109E+00 (-1/4)Del**2(Rho)) -0.2036527E+00 Diamond 0.2638600E+01 Metallicity 0.6950741E+01 Ellipticity 0.1103092E-01 Gb(Abramov) 0.3716914E+00 Vb(Abramov) -0.5397301E+00 Hb(Abramov) -0.1680387E+00 Ex_ueg -0.1000337E+00 Ec_ueg -0.1328996E-01 Delta_ex -0.9657409E-01 Delta_ec 0.1835290E-01 Delta_et -0.2533169E+00 Pxc 0.7527014E+01 Qxc -0.5262062E+01 3,-1 11 3 -1 -1.451788 2.631999 -1.350466 Rho 0.2236446E+00 |GRAD(Rho)| 0.3163319E-15 GRAD(Rho)x -0.1574262E-15 GRAD(Rho)y -0.2280619E-15 GRAD(Rho)z -0.1525472E-15 Laplacian 0.8158281E+00 (-1/4)Del**2(Rho)) -0.2039570E+00 Diamond 0.2648297E+01 Metallicity 0.6960042E+01 Ellipticity 0.1126070E-01 Gb(Abramov) 0.3725629E+00 Vb(Abramov) -0.5411688E+00 Hb(Abramov) -0.1686059E+00 Ex_ueg -0.1002604E+00 Ec_ueg -0.1331584E-01 Delta_ex -0.9676300E-01 Delta_ec 0.1837502E-01 Delta_et -0.2536595E+00 Pxc 0.7529410E+01 Qxc -0.5266007E+01 3,-1 12 3 -1 2.168834 5.418181 -1.698926 Rho 0.2232605E+00 |GRAD(Rho)| 0.2733506E-15 GRAD(Rho)x -0.1818749E-16 GRAD(Rho)y -0.1102363E-15 GRAD(Rho)z -0.2494749E-15 Laplacian 0.8145554E+00 (-1/4)Del**2(Rho)) -0.2036389E+00 Diamond 0.2638258E+01 Metallicity 0.6950976E+01 Ellipticity 0.1106876E-01 Gb(Abramov) 0.3716740E+00 Vb(Abramov) -0.5397092E+00 Hb(Abramov) -0.1680352E+00 Ex_ueg -0.1000309E+00 Ec_ueg -0.1328964E-01 Delta_ex -0.9656643E-01 Delta_ec 0.1835075E-01 Delta_et -0.2532828E+00 Pxc 0.7526985E+01 Qxc -0.5262262E+01 3,-1 13 3 -1 1.613267 5.888353 -0.327925 Rho 0.2244599E+00 |GRAD(Rho)| 0.8558538E-13 GRAD(Rho)x 0.2769296E-13 GRAD(Rho)y -0.7096130E-13 GRAD(Rho)z -0.3901859E-13 Laplacian 0.8211566E+00 (-1/4)Del**2(Rho)) -0.2052892E+00 Diamond 0.2680480E+01 Metallicity 0.6956942E+01 Ellipticity 0.1075089E-01 Gb(Abramov) 0.3748902E+00 Vb(Abramov) -0.5444913E+00 Hb(Abramov) -0.1696011E+00 Ex_ueg -0.1007481E+00 Ec_ueg -0.1337149E-01 Delta_ex -0.9750548E-01 Delta_ec 0.1850887E-01 Delta_et -0.2556897E+00 Pxc 0.7534544E+01 Qxc -0.5268039E+01 3,-1 14 3 -1 -0.176257 3.416178 -0.728341 Rho 0.1438917E+00 |GRAD(Rho)| 0.1804735E-12 GRAD(Rho)x -0.1727939E-12 GRAD(Rho)y -0.3415089E-13 GRAD(Rho)z 0.3932786E-13 Laplacian 0.6231047E+00 (-1/4)Del**2(Rho)) -0.1557762E+00 Diamond 0.1201279E+01 Metallicity 0.4369633E+01 Ellipticity 0.6699193E-02 Gb(Abramov) 0.2172982E+00 Vb(Abramov) -0.2788203E+00 Hb(Abramov) -0.6152205E-01 Ex_ueg -0.5568856E-01 Ec_ueg -0.8053647E-02 Delta_ex -0.6623775E-01 Delta_ec 0.1597396E-01 Delta_et -0.2113902E+00 Pxc 0.6914700E+01 Qxc -0.4146609E+01 3,-1 15 3 -1 2.744365 4.826712 -0.383312 Rho 0.2236412E+00 |GRAD(Rho)| 0.1564051E-14 GRAD(Rho)x -0.8367872E-15 GRAD(Rho)y -0.1312481E-14 GRAD(Rho)z 0.1530893E-15 Laplacian 0.8158709E+00 (-1/4)Del**2(Rho)) -0.2039677E+00 Diamond 0.2648389E+01 Metallicity 0.6959502E+01 Ellipticity 0.1126329E-01 Gb(Abramov) 0.3725641E+00 Vb(Abramov) -0.5411605E+00 Hb(Abramov) -0.1685964E+00 Ex_ueg -0.1002584E+00 Ec_ueg -0.1331561E-01 Delta_ex -0.9676772E-01 Delta_ec 0.1837609E-01 Delta_et -0.2536740E+00 Pxc 0.7529389E+01 Qxc -0.5265959E+01 3,-1 16 3 -1 -1.715357 3.762908 -0.320497 Rho 0.2244625E+00 |GRAD(Rho)| 0.3515704E-15 GRAD(Rho)x 0.7377996E-16 GRAD(Rho)y -0.2981556E-15 GRAD(Rho)z -0.1710600E-15 Laplacian 0.8212007E+00 (-1/4)Del**2(Rho)) -0.2053002E+00 Diamond 0.2680583E+01 Metallicity 0.6956702E+01 Ellipticity 0.1080004E-01 Gb(Abramov) 0.3749021E+00 Vb(Abramov) -0.5445041E+00 Hb(Abramov) -0.1696020E+00 Ex_ueg -0.1007496E+00 Ec_ueg -0.1337166E-01 Delta_ex -0.9751055E-01 Delta_ec 0.1850900E-01 Delta_et -0.2556882E+00 Pxc 0.7534560E+01 Qxc -0.5268278E+01 3,-1 17 3 -1 1.253816 4.385696 -0.845148 Rho 0.1439187E+00 |GRAD(Rho)| 0.8531138E-15 GRAD(Rho)x -0.6139837E-15 GRAD(Rho)y -0.5915136E-15 GRAD(Rho)z -0.3063972E-16 Laplacian 0.6231471E+00 (-1/4)Del**2(Rho)) -0.1557868E+00 Diamond 0.1201710E+01 Metallicity 0.4370704E+01 Ellipticity 0.6639843E-02 Gb(Abramov) 0.2173408E+00 Vb(Abramov) -0.2788949E+00 Hb(Abramov) -0.6155405E-01 Ex_ueg -0.5570251E-01 Ec_ueg -0.8055368E-02 Delta_ex -0.6624612E-01 Delta_ec 0.1597577E-01 Delta_et -0.2114231E+00 Pxc 0.6914955E+01 Qxc -0.4146663E+01 3,-1 1 2 3 4 5 6 7 8 16 11 14 10 17 12 15 13 1 1 1 1 4 5 6 7 2 3 4 8 9 9 9 9 1.768940 1.770494 1.920040 1.771213 1.919974 1.771220 1.770497 1.768941 1.769000 1.770557 1.920216 1.771273 1.920150 1.771277 1.770556 1.768998 23 22 23 23 23 22 23 23 1 2 3 4 5 6 7 8 9 W O O O O O O O W 2.2272 -0.8963 -0.8980 -1.0676 -0.8989 -0.8981 -0.8963 -0.8989 2.2270 2.1066 1.9543 1.9536 1.9265 1.9535 1.9536 1.9543 1.9535 2.1065 6.1970 4.9104 4.9130 5.1125 4.9141 4.9131 4.9104 4.9141 6.1972 3.4434 0.0316 0.0314 0.0286 0.0313 0.0314 0.0316 0.0313 3.4434 14.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0259 1 2 3 4 5 6 7 8 9 W O O O O O O O W 2.349967 -0.943625 -0.946937 -1.022620 -0.948037 -0.947076 -0.943648 -0.948050 2.350026 1.908046 -0.835152 -0.843549 -0.770594 -0.844020 -0.843698 -0.835152 -0.843962 1.908080 1.435732 -0.718500 -0.718065 -0.847814 -0.992142 -0.996894 -0.976857 -0.708361 2.522901 -3.21553454 -40.55034488 5.98296791 41.11527742 44.64859754 -41.46973092 5.21502227 -124.09974817 30.69240239 79.45115063 -58.0812 77.3067 -22.9037 -72.6930 -7.5424 -83.9136 Mar07-2024 15:28:16 Nodes: 1 Procs: 1 Mar07-2024 15:28:16 Nodes: 1 Procs: 1 0 Mar07-2024 15:28:17 Nodes: 1 Procs: 1 Mar07-2024 15:28:18 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 15:28:20 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -3.05973320 -3.08070965 -3.08322972 -3.08373560 -3.08376764 GEOMETRY CONVERGED