ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb29-2024 21:41:33 Oxygen (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.02 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 Feb29-2024 21:41:33 Nodes: 1 Procs: 1 Feb29-2024 21:41:33 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb29-2024 21:41:34 Oxygen (TZP, 1s frozen) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 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 Feb29-2024 21:41:33 Nodes: 1 Procs: 1 Feb29-2024 21:41:33 Nodes: 1 Procs: 1 0 Feb29-2024 21:41:34 Nodes: 1 Procs: 1 Feb29-2024 21:41:35 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb29-2024 21:41:37 Oxygen (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 247.83760000000004 AuxInfo=1/0/N:2;3;4;5;1/rA:5nWO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0411,1.0411,1.0411;1.0411,-1.0411,1.0411;-1.0411,-1.0411,-1.0411;1.0411,1.0411,-1.0411;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 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 Feb29-2024 21:41:35 1 1 Tungsten TZP 4d t21.O ADF 2019 Feb29-2024 21:41:33 1 1 Oxygen TZP 1s 1 1 -1.79932349 0.00096182 0.00100000 T 0.00086028 0.00066667 F 0.00096182 0.00086028 0.00060220 0.01000000 T 0.00053862 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/0/N:2;3;4;5;1/rA:5nWO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0417,1.0417,1.0417;1.0417,-1.0417,1.0417;-1.0417,-1.0417,-1.0417;1.0417,1.0417,-1.0417;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 2 2 CONVERGED -1.79933091 0.00003749 0.00100000 T 0.00003353 0.00066667 T 0.00003749 0.00003353 0.00002259 0.01000000 T 0.00002020 0.00666667 T T(D) -2 W O O O O 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 27.69 9.31 39.25 0.288360 279.291 279.291 279.291 295.513 295.513 781.301 781.301 781.301 878.758 W O O O O 0.098 0.017 -0.063 -0.183 -0.399 0.003 -0.456 -0.126 0.358 -0.382 0.029 0.431 -0.109 0.302 -0.071 0.065 -0.025 0.095 -0.338 0.138 -0.470 0.075 -0.276 -0.076 -0.035 0.421 -0.187 -0.449 0.007 -0.359 0.000 -0.114 -0.030 0.314 0.261 -0.161 0.181 0.393 0.336 -0.315 0.261 -0.160 -0.182 0.394 0.335 -0.000 0.000 -0.000 -0.403 -0.257 -0.146 0.403 0.257 -0.146 -0.403 0.257 0.146 0.403 -0.257 0.146 -0.000 -0.000 -0.000 -0.064 0.317 -0.381 0.064 -0.317 -0.381 -0.064 -0.317 0.381 0.064 0.317 0.381 -0.090 0.038 -0.046 0.238 -0.222 -0.195 0.472 -0.456 0.458 0.277 0.237 0.263 0.043 0.003 -0.000 0.059 0.061 -0.066 -0.183 0.145 0.185 0.153 -0.191 0.193 -0.159 -0.160 -0.120 -0.495 -0.496 0.497 -0.003 0.080 0.072 0.396 -0.421 -0.418 0.028 -0.053 0.005 -0.381 -0.407 -0.404 -0.013 -0.039 -0.009 -0.000 -0.000 0.000 -0.289 0.289 0.289 0.289 -0.289 0.289 -0.289 -0.289 -0.289 0.289 0.289 -0.289 279.291045 279.291045 279.291045 295.513066 295.513066 781.301258 781.301258 781.301258 878.757952 566.115266 566.111811 566.107137 0.000000 0.000000 2925.457767 2925.466858 2925.449687 0.000000 39.631449 39.631207 39.630880 0.000000 0.000000 572.915308 572.917089 572.913726 0.000000 1.000000 298.150000 495.8993 495.8993 495.8993 T(D 298.15 42.425 21.365 8.320 72.109 0.889 0.889 8.220 9.997 2.981 2.981 11.076 17.037 247.83760000000004 AuxInfo=1/0/N:2;3;4;5;1/rA:5nWO1O1O1O1/rB:s1;s1;s1;s1;/rC:;-1.0417,1.0417,1.0417;1.0417,-1.0417,1.0417;-1.0417,-1.0417,-1.0417;1.0417,1.0417,-1.0417;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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 4.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.000 6.000 0.000 0.000 0.000 0.000 0.000 0.000 6.000 6.000 6.000 6.000 6.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -77.765 -32.650 -21.131 -7.237 -0.176 5.092 13.104 18.137 42.969 53.738 83.172 94.480 129.342 491.482 -7.897 0.192 5.236 21.699 31.772 33.604 59.893 131.753 -32.610 -5.317 15.136 30.952 34.227 70.800 116.670 479.815 -42.602 -32.627 -20.581 -8.048 -5.973 1.601 5.446 5.625 13.471 16.457 25.181 32.983 39.927 44.781 50.165 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 E E E E E E E E T1 T1 T1 T1 T1 T1 T1 T1 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 T2 A1 T2 A1 T2 T1 A1 T2 T2 E A1 T2 T1 A1 E T2 A1 E T2 T2 A1 T2 T1 T2 A1 E T2 T1 E T2 E T1 T2 A1 T2 T2 A1 E T2 T1 T2 A1 A1 T1 T2 A1 T2 E T2 T1 T2 A1 T2 A1 A1 1 1 2 2 1 3 3 4 1 4 5 2 5 2 6 6 3 7 8 7 9 3 10 8 4 11 4 5 12 6 5 13 9 14 15 10 7 16 6 17 11 12 7 18 13 19 8 20 8 21 14 22 15 16 2.00 6.00 2.00 6.00 6.00 2.00 6.00 6.00 4.00 2.00 6.00 6.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -77.7654 -42.6019 -32.6503 -32.6273 -32.6100 -21.1308 -20.5812 -8.0476 -7.8966 -7.2373 -5.9727 -5.3173 -0.1758 0.1921 1.6009 5.0915 5.2361 5.4456 5.6254 13.1041 13.4705 15.1356 16.4573 18.1368 21.6995 25.1812 30.9515 31.7720 32.9834 33.6039 34.2273 39.9266 42.9688 44.7813 50.1647 53.7380 59.8927 59.8978 70.8003 75.4366 83.1719 94.4796 116.6696 118.7661 129.3425 131.5420 131.7526 145.0539 479.8154 484.2258 491.4825 908.6444 914.1617 82884.3235 0.00000000006151 0.00003048130661 0.00004665480914 1 2 3 4 5 74 8 8 8 8 0.000000 0.000000 0.000000 -1.041746 1.041746 1.041746 1.041746 -1.041746 1.041746 -1.041746 -1.041746 -1.041746 1.041746 1.041746 -1.041746 1 3 -3 0.000000 0.000000 0.000000 Rho 0.4361418E+07 3,-3 2 3 -3 -1.041746 1.041746 1.041746 Rho 0.3190755E+03 3,-3 3 3 -3 1.041746 -1.041746 1.041746 Rho 0.3190755E+03 3,-3 4 3 -3 -1.041746 -1.041746 -1.041746 Rho 0.3190755E+03 3,-3 5 3 -3 1.041746 1.041746 -1.041746 Rho 0.3190755E+03 3,-3 6 3 -1 -0.560598 0.560598 0.560598 Rho 0.2045811E+00 |GRAD(Rho)| 0.5103322E-15 GRAD(Rho)x 0.3320369E-15 GRAD(Rho)y -0.1374768E-15 GRAD(Rho)z -0.3623404E-15 Laplacian 0.7585389E+00 (-1/4)Del**2(Rho)) -0.1896347E+00 Diamond 0.2205053E+01 Metallicity 0.6452742E+01 Ellipticity 0.1776357E-14 Gb(Abramov) 0.3303672E+00 Vb(Abramov) -0.4710996E+00 Hb(Abramov) -0.1407324E+00 Ex_ueg -0.8903053E-01 Ec_ueg -0.1202517E-01 Delta_ex -0.8787889E-01 Delta_ec 0.1743578E-01 Delta_et -0.2390502E+00 Pxc 0.7403683E+01 Qxc -0.5040147E+01 3,-1 7 3 -1 -0.560598 -0.560598 -0.560598 Rho 0.2045811E+00 |GRAD(Rho)| 0.1972188E-15 GRAD(Rho)x 0.1311885E-15 GRAD(Rho)y 0.1257675E-15 GRAD(Rho)z 0.7659888E-16 Laplacian 0.7585389E+00 (-1/4)Del**2(Rho)) -0.1896347E+00 Diamond 0.2205053E+01 Metallicity 0.6452742E+01 Ellipticity 0.6661338E-15 Gb(Abramov) 0.3303672E+00 Vb(Abramov) -0.4710996E+00 Hb(Abramov) -0.1407324E+00 Ex_ueg -0.8903053E-01 Ec_ueg -0.1202517E-01 Delta_ex -0.8787889E-01 Delta_ec 0.1743578E-01 Delta_et -0.2390502E+00 Pxc 0.7403683E+01 Qxc -0.5040147E+01 3,-1 8 3 -1 0.560598 -0.560598 0.560598 Rho 0.2045811E+00 |GRAD(Rho)| 0.1443136E-12 GRAD(Rho)x -0.8136108E-13 GRAD(Rho)y 0.8713532E-13 GRAD(Rho)z -0.8132790E-13 Laplacian 0.7585389E+00 (-1/4)Del**2(Rho)) -0.1896347E+00 Diamond 0.2205053E+01 Metallicity 0.6452742E+01 Ellipticity 0.1110223E-14 Gb(Abramov) 0.3303672E+00 Vb(Abramov) -0.4710996E+00 Hb(Abramov) -0.1407324E+00 Ex_ueg -0.8903053E-01 Ec_ueg -0.1202517E-01 Delta_ex -0.8787889E-01 Delta_ec 0.1743578E-01 Delta_et -0.2390502E+00 Pxc 0.7403683E+01 Qxc -0.5040147E+01 3,-1 9 3 -1 0.560598 0.560598 -0.560598 Rho 0.2045811E+00 |GRAD(Rho)| 0.1640763E-15 GRAD(Rho)x -0.9063930E-16 GRAD(Rho)y -0.1316764E-15 GRAD(Rho)z 0.3697129E-16 Laplacian 0.7585389E+00 (-1/4)Del**2(Rho)) -0.1896347E+00 Diamond 0.2205053E+01 Metallicity 0.6452742E+01 Ellipticity 0.4440892E-15 Gb(Abramov) 0.3303672E+00 Vb(Abramov) -0.4710996E+00 Hb(Abramov) -0.1407324E+00 Ex_ueg -0.8903053E-01 Ec_ueg -0.1202517E-01 Delta_ex -0.8787889E-01 Delta_ec 0.1743578E-01 Delta_et -0.2390502E+00 Pxc 0.7403683E+01 Qxc -0.5040147E+01 3,-1 1 2 3 4 6 8 7 9 1 1 1 1 2 3 4 5 1.804357 1.804357 1.804357 1.804357 1.804357 1.804357 1.804357 1.804357 21 21 21 21 1 2 3 4 5 W O O O O 1.9945 -0.9986 -0.9986 -0.9986 -0.9986 2.1393 1.9401 1.9401 1.9401 1.9401 6.3022 5.0317 5.0317 5.0317 5.0317 3.5381 0.0268 0.0268 0.0268 0.0268 14.0259 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 W O O O O 2.269437 -1.067359 -1.067359 -1.067359 -1.067359 1.878845 -0.969711 -0.969711 -0.969711 -0.969711 1.917263 -0.979316 -0.979316 -0.979316 -0.979316 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -28.6021 44.9197 -10.0914 -45.7852 -9.4033 -48.9623 Feb29-2024 21:41:33 Nodes: 1 Procs: 1 Feb29-2024 21:41:33 Nodes: 1 Procs: 1 0 Feb29-2024 21:41:34 Nodes: 1 Procs: 1 Feb29-2024 21:41:35 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Feb29-2024 21:41:37 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -1.79932349 -1.79933091 GEOMETRY CONVERGED