ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 16:51:54 Oxygen (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.03 0.50 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 Sep07-2020 16:51:54 Nodes: 1 Procs: 1 Sep07-2020 16:51:54 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 16:51:55 Oxygen (TZP, 1s frozen) kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.24 0.03 1.31 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 Sep07-2020 16:51:54 Nodes: 1 Procs: 1 Sep07-2020 16:51:54 Nodes: 1 Procs: 1 0 Sep07-2020 16:51:55 Nodes: 1 Procs: 1 Sep07-2020 16:51:55 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 16:51:58 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:.2317,1.2373,2.7816;1.4407,-.109,2.6359;-.6593,1.4183,1.2105;1.0987,2.7842,3.1681;-.9454,.852,4.108;/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 Sep07-2020 16:51:55 1 1 Tungsten TZP 4d t21.O ADF 2019 Sep07-2020 16:51:54 1 1 Oxygen TZP 1s 1 1 -1.79898888 0.01535628 0.00100000 F 0.00899858 0.00066667 F 0.01535628 0.00899858 0.01040508 0.01000000 F 0.00572216 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/0/N:2;3;4;5;1/rA:5nWO1O1O1O1/rB:s1;s1;s1;s1;/rC:.2332,1.2365,2.7808;1.4339,-.1022,2.6373;-.655,1.4179,1.2209;1.0923,2.7755,3.1661;-.9381,.8552,4.099;/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 -1.79932939 0.00024150 0.00100000 T 0.00013283 0.00066667 T 0.00024150 0.00013283 0.00026814 0.01000000 T 0.00011929 0.00666667 T NOSYM -2 W O O O O 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 98.44 25.36 128.88 0.288584 279.238 279.570 279.830 295.902 296.144 781.846 781.967 782.105 878.577 W O O O O -0.021 -0.093 -0.070 0.366 0.174 0.320 -0.086 0.510 0.003 -0.219 -0.110 0.205 0.185 0.491 0.271 0.042 -0.072 0.083 0.118 0.006 -0.458 0.106 0.300 0.145 -0.280 0.229 -0.456 -0.422 0.296 -0.190 -0.108 -0.009 0.046 0.250 0.382 -0.196 0.504 0.054 -0.303 0.393 -0.231 -0.300 0.097 -0.097 0.272 -0.000 0.000 -0.001 0.281 0.214 0.360 -0.393 0.193 0.244 0.391 -0.151 -0.270 -0.276 -0.258 -0.321 0.000 -0.000 -0.001 0.247 0.257 -0.347 -0.194 -0.457 0.056 0.201 -0.215 0.407 -0.255 0.417 -0.107 0.057 0.055 0.073 0.024 -0.065 -0.028 -0.343 0.049 -0.593 -0.344 -0.601 -0.169 0.006 -0.009 -0.051 0.032 -0.093 0.044 -0.451 0.522 0.038 -0.249 0.078 -0.434 0.189 0.387 0.075 0.145 0.080 -0.189 0.085 -0.002 -0.065 -0.352 0.362 0.060 0.027 -0.010 0.115 -0.119 -0.165 -0.021 -0.539 -0.166 0.597 -0.000 -0.000 0.000 -0.333 0.371 0.040 0.246 -0.050 0.431 -0.238 -0.426 -0.107 0.325 0.106 -0.366 279.237628 279.569809 279.829572 295.901965 296.143969 781.846187 781.966584 782.104883 878.577100 564.880126 563.779638 565.229036 0.083674 0.039833 2917.272054 2915.634870 2912.603670 0.006301 39.537418 39.507334 39.645705 0.006206 0.002957 571.710705 571.477848 570.984685 0.001388 1.000000 298.150000 495.7157 495.7663 495.8394 1 NOSYM 298.15 42.425 26.302 8.307 77.034 0.889 0.889 8.223 10.001 2.981 2.981 11.069 17.031 247.83760000000004 AuxInfo=1/0/N:2;3;4;5;1/rA:5nWO1O1O1O1/rB:s1;s1;s1;s1;/rC:.2332,1.2365,2.7808;1.4339,-.1022,2.6373;-.655,1.4179,1.2209;1.0923,2.7755,3.1661;-.9381,.8552,4.099;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -8.049 -7.898 -7.898 -7.238 -5.973 -5.973 -5.973 -5.318 -5.317 -5.317 -0.178 0.194 0.195 1.601 1.602 1.602 5.091 5.231 5.233 5.444 A A A A A A A A A A A A A A A A A A A A 0.00000000006151 0.00004272359828 0.00005297439434 1 2 3 4 5 74 8 8 8 8 0.233210 1.236548 2.780840 1.433933 -0.102241 2.637251 -0.654998 1.417878 1.220943 1.092345 2.775457 3.166110 -0.938134 0.855151 4.098962 1 3 -3 0.233210 1.236548 2.780840 Rho 0.4361419E+07 3,-3 2 3 -3 1.433933 -0.102241 2.637251 Rho 0.3190750E+03 3,-3 3 3 -3 -0.654998 1.417878 1.220943 Rho 0.3190751E+03 3,-3 4 3 -3 1.092345 2.775457 3.166110 Rho 0.3190751E+03 3,-3 5 3 -3 -0.938134 0.855151 4.098962 Rho 0.3190751E+03 3,-3 6 3 -1 0.879362 0.516086 2.703567 Rho 0.2047079E+00 |GRAD(Rho)| 0.9935002E-16 GRAD(Rho)x 0.6396793E-17 GRAD(Rho)y 0.9898766E-16 GRAD(Rho)z -0.5563312E-17 Laplacian 0.7591316E+00 (-1/4)Del**2(Rho)) -0.1897829E+00 Diamond 0.2208871E+01 Metallicity 0.6454368E+01 Ellipticity 0.2806458E-04 Gb(Abramov) 0.3306767E+00 Vb(Abramov) -0.4715705E+00 Hb(Abramov) -0.1408938E+00 Ex_ueg -0.8910413E-01 Ec_ueg -0.1203369E-01 Delta_ex -0.8796450E-01 Delta_ec 0.1745168E-01 Delta_et -0.2392980E+00 Pxc 0.7404557E+01 Qxc -0.5040459E+01 3,-1 7 3 -1 0.695543 2.064697 2.988175 Rho 0.2046983E+00 |GRAD(Rho)| 0.3786204E-11 GRAD(Rho)x -0.1803618E-11 GRAD(Rho)y -0.3229232E-11 GRAD(Rho)z -0.8089285E-12 Laplacian 0.7590987E+00 (-1/4)Del**2(Rho)) -0.1897747E+00 Diamond 0.2208633E+01 Metallicity 0.6454144E+01 Ellipticity 0.1573751E-04 Gb(Abramov) 0.3306553E+00 Vb(Abramov) -0.4715359E+00 Hb(Abramov) -0.1408806E+00 Ex_ueg -0.8909856E-01 Ec_ueg -0.1203304E-01 Delta_ex -0.8795951E-01 Delta_ec 0.1745095E-01 Delta_et -0.2392864E+00 Pxc 0.7404491E+01 Qxc -0.5040386E+01 3,-1 8 3 -1 -0.397131 1.031300 3.490172 Rho 0.2046733E+00 |GRAD(Rho)| 0.9497878E-15 GRAD(Rho)x -0.7046230E-15 GRAD(Rho)y -0.2385380E-15 GRAD(Rho)z 0.5905107E-15 Laplacian 0.7590397E+00 (-1/4)Del**2(Rho)) -0.1897599E+00 Diamond 0.2208023E+01 Metallicity 0.6453333E+01 Ellipticity 0.7211841E-05 Gb(Abramov) 0.3306040E+00 Vb(Abramov) -0.4714480E+00 Hb(Abramov) -0.1408440E+00 Ex_ueg -0.8908407E-01 Ec_ueg -0.1203137E-01 Delta_ex -0.8794918E-01 Delta_ec 0.1744884E-01 Delta_et -0.2392505E+00 Pxc 0.7404319E+01 Qxc -0.5040403E+01 3,-1 9 3 -1 -0.244762 1.334132 1.941406 Rho 0.2046570E+00 |GRAD(Rho)| 0.3323007E-16 GRAD(Rho)x 0.7345470E-17 GRAD(Rho)y -0.1177037E-16 GRAD(Rho)z -0.3019503E-16 Laplacian 0.7589509E+00 (-1/4)Del**2(Rho)) -0.1897377E+00 Diamond 0.2207532E+01 Metallicity 0.6453228E+01 Ellipticity 0.4396472E-04 Gb(Abramov) 0.3305619E+00 Vb(Abramov) -0.4713862E+00 Hb(Abramov) -0.1408242E+00 Ex_ueg -0.8907457E-01 Ec_ueg -0.1203027E-01 Delta_ex -0.8793695E-01 Delta_ec 0.1744695E-01 Delta_et -0.2392223E+00 Pxc 0.7404206E+01 Qxc -0.5040248E+01 3,-1 1 2 3 4 6 9 7 8 1 1 1 1 2 3 4 5 1.804081 1.804182 1.804103 1.804150 1.804081 1.804182 1.804103 1.804150 22 21 23 21 1 2 3 4 5 W O O O O 1.9941 -0.9985 -0.9985 -0.9985 -0.9985 2.1391 1.9402 1.9401 1.9402 1.9401 6.3026 5.0315 5.0316 5.0315 5.0316 3.5383 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 2.269623 -1.067379 -1.067448 -1.067347 -1.067449 1.879058 -0.969667 -0.969833 -0.969697 -0.969862 -88.734206 21.686640 21.674823 21.675156 21.697586 -2.24005273 -11.87908204 -26.71346337 29.32131565 32.68269603 -3.08964335 -6.94795425 16.89201142 -36.83659920 -49.57470745 -28.6197 45.1459 -10.2886 -45.7972 -9.4026 -48.9622 Sep07-2020 16:51:54 Nodes: 1 Procs: 1 Sep07-2020 16:51:54 Nodes: 1 Procs: 1 0 Sep07-2020 16:51:55 Nodes: 1 Procs: 1 Sep07-2020 16:51:55 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Sep07-2020 16:51:58 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -1.79898888 -1.79932939 GEOMETRY CONVERGED