ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 16:54:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 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 Sep07-2020 16:54:08 Nodes: 1 Procs: 1 Sep07-2020 16:54:08 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 16:54:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.02 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 Sep07-2020 16:54:08 Nodes: 1 Procs: 1 Sep07-2020 16:54:08 Nodes: 1 Procs: 1 0 Sep07-2020 16:54:08 Nodes: 1 Procs: 1 Sep07-2020 16:54:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 16:54:09 Hydrogen (TZP) 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 0.02 1.33 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 16:54:08 Nodes: 1 Procs: 1 Sep07-2020 16:54:08 Nodes: 1 Procs: 1 0 Sep07-2020 16:54:08 Nodes: 1 Procs: 1 Sep07-2020 16:54:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep07-2020 16:54:09 Nodes: 1 Procs: 1 Sep07-2020 16:54:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep07-2020 16:54:12 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 247.83760000000004 AuxInfo=1/1/N:4;2;3;5;1/rA:6nWO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2095,1.1795,2.7596;1.3563,-.1684,2.6094;-.6803,1.3294,1.2279;1.1426,2.8541,3.1985;-.9335,.8514,4.0779;1.9204,3.0288,2.6297;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV: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 16:54:10 1 1 Tungsten TZP 4d t21.O ADF 2019 Sep07-2020 16:54:08 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep07-2020 16:54:08 1 1 Hydrogen TZP 1 1 -1.80130444 0.01952156 0.00100000 F 0.00789332 0.00066667 F 0.01952156 0.00789332 0.01081956 0.01000000 F 0.00555819 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:4;2;3;5;1/rA:6nWO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2142,1.1814,2.7596;1.3513,-.164,2.6114;-.6738,1.3326,1.2362;1.1381,2.8433,3.1983;-.9264,.856,4.0703;1.9115,3.0255,2.6272;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV:2.1,3.1,4.1 2 2 -1.80167331 0.01016396 0.00100000 F 0.00391540 0.00066667 F 0.01016396 0.00391540 0.00818964 0.01000000 T 0.00290493 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:4;2;3;5;1/rA:6nWO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2169,1.1824,2.7602;1.351,-.1661,2.6123;-.6709,1.3359,1.2365;1.137,2.8351,3.1981;-.9254,.8588,4.0704;1.9064,3.0288,2.6253;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV:2.1,3.1,4.1 3 3 -1.80174780 0.00389252 0.00100000 F 0.00169348 0.00066667 F 0.00389252 0.00169348 0.00866226 0.01000000 T 0.00350036 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:4;2;3;5;1/rA:6nWO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.218,1.1814,2.7609;1.3503,-.1707,2.6129;-.6682,1.3387,1.2351;1.1387,2.8268,3.1982;-.9259,.8613,4.0723;1.9021,3.0374,2.6234;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV:2.1,3.1,4.1 4 4 -1.80178358 0.00111809 0.00100000 F 0.00047933 0.00066667 T 0.00111809 0.00047933 0.01034914 0.01000000 F 0.00339756 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:4;2;3;5;1/rA:6nWO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2183,1.1795,2.761;1.3476,-.1757,2.6136;-.6664,1.3391,1.2344;1.1429,2.8216,3.1997;-.9265,.8625,4.0727;1.899,3.0478,2.6216;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV:2.1,3.1,4.1 5 5 -1.80180385 0.00074899 0.00100000 T 0.00035235 0.00066667 T 0.00074899 0.00035235 0.01180269 0.01000000 F 0.00425964 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:4;2;3;5;1/rA:6nWO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2194,1.1776,2.7611;1.3435,-.1818,2.6145;-.6637,1.3395,1.2341;1.149,2.8164,3.2033;-.9271,.8636,4.0721;1.8939,3.0596,2.6179;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV:2.1,3.1,4.1 6 6 CONVERGED -1.80181827 0.00057267 0.00100000 T 0.00019919 0.00066667 T 0.00057267 0.00019919 0.00807207 0.01000000 T 0.00409308 0.00666667 T NOSYM -1 W O O O O H 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 167.67 39.49 216.32 0.557164 73.043 212.480 214.566 265.483 304.085 308.107 614.025 725.427 841.098 845.533 920.568 3663.242 W O O O O H -0.002 0.001 -0.001 -0.009 -0.014 0.012 0.028 0.003 -0.012 0.039 -0.034 0.041 0.009 0.000 0.007 -0.628 0.510 -0.583 0.065 -0.036 0.000 -0.249 -0.309 -0.079 -0.010 0.210 0.079 -0.469 0.269 -0.011 0.005 0.218 -0.004 -0.397 0.501 0.179 -0.005 -0.011 0.068 0.008 0.022 -0.129 0.195 0.257 -0.003 0.047 0.107 -0.484 -0.187 -0.241 -0.124 -0.019 -0.187 -0.694 0.055 0.095 0.016 -0.438 -0.287 -0.035 -0.187 -0.484 0.111 0.110 0.132 0.035 -0.122 -0.469 -0.295 0.080 0.262 0.053 -0.037 0.027 -0.041 -0.231 -0.150 0.438 0.220 0.210 -0.210 -0.057 0.043 -0.064 0.478 -0.402 0.297 0.207 -0.164 0.188 -0.037 0.019 0.047 -0.177 0.001 -0.556 0.511 -0.363 -0.301 -0.051 0.029 0.042 0.135 0.115 0.266 0.116 -0.070 0.215 0.038 0.066 0.017 -0.010 -0.022 -0.003 -0.018 -0.021 -0.011 -0.366 -0.708 -0.226 -0.033 -0.031 0.014 -0.194 0.270 0.440 -0.004 -0.007 -0.003 -0.001 0.020 0.003 0.010 0.008 0.011 0.054 0.013 -0.046 -0.027 -0.007 0.029 0.198 0.833 0.509 0.058 -0.050 0.069 -0.357 0.440 0.025 -0.393 0.075 -0.665 0.006 0.006 -0.009 0.087 0.049 -0.145 -0.062 0.174 -0.022 -0.061 0.019 0.066 0.315 -0.366 -0.062 -0.077 0.012 -0.192 0.031 -0.004 -0.041 0.425 0.109 -0.479 0.142 0.424 0.296 0.024 0.039 0.005 0.354 -0.446 -0.047 -0.281 0.041 -0.474 0.039 0.079 0.028 -0.386 -0.114 0.434 0.026 -0.046 -0.066 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.048 0.017 -0.036 -0.000 -0.000 0.000 -0.763 -0.262 0.587 73.043416 212.480293 214.565885 265.482835 304.085079 308.107438 614.024794 725.427466 841.097596 845.533116 920.568047 3663.242064 12569.527865 233.121192 173.708297 774.307439 24.546949 111.115585 2169.382227 319.836385 2268.458267 2413.511537 222.377715 235.355683 230.132583 12.415908 9.342418 51.526180 1.870987 8.581342 333.887420 58.156724 478.250305 511.514643 51.312743 216.106773 1.000000 298.150000 477.6310 531.5027 538.0714 1 NOSYM 298.15 42.437 26.416 13.670 82.523 0.889 0.889 15.105 16.883 2.981 2.981 14.088 20.050 247.83760000000004 AuxInfo=1/1/N:4;2;3;5;1/rA:6nWO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2194,1.1776,2.7611;1.3435,-.1818,2.6145;-.6637,1.3395,1.2341;1.149,2.8164,3.2033;-.9271,.8636,4.0721;1.8939,3.0596,2.6179;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV: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 -9.099 -9.055 -8.974 -8.449 -7.990 -7.279 -7.167 -6.546 -6.478 -6.165 -1.272 -1.027 -0.685 0.196 0.706 0.871 0.989 4.284 4.677 4.806 A A A A A A A A A A A A A A A A A A A A 0.00000000006167 0.00004457410422 0.00005465838739 1 2 3 4 5 6 74 8 8 8 8 1 0.219362 1.177579 2.761114 1.343519 -0.181838 2.614462 -0.663691 1.339484 1.234130 1.148982 2.816419 3.203260 -0.927061 0.863619 4.072073 1.893856 3.059567 2.617864 1 3 -3 0.219362 1.177579 2.761114 Rho 0.4361417E+07 3,-3 2 3 -3 1.343519 -0.181838 2.614462 Rho 0.3191958E+03 3,-3 3 3 -3 -0.663691 1.339484 1.234130 Rho 0.3191909E+03 3,-3 4 3 -3 1.148982 2.816419 3.203260 Rho 0.3186518E+03 3,-3 5 3 -3 -0.927061 0.863619 4.072073 Rho 0.3192010E+03 3,-3 6 3 -3 1.893856 3.059567 2.617864 Rho 0.4634891E+00 3,-3 7 3 -1 0.824786 0.441658 2.681350 Rho 0.2237495E+00 |GRAD(Rho)| 0.3761313E-15 GRAD(Rho)x 0.2317482E-15 GRAD(Rho)y -0.2890483E-15 GRAD(Rho)z -0.6495049E-16 Laplacian 0.8198411E+00 (-1/4)Del**2(Rho)) -0.2049603E+00 Diamond 0.2666322E+01 Metallicity 0.6931389E+01 Ellipticity 0.1089565E-01 Gb(Abramov) 0.3734167E+00 Vb(Abramov) -0.5418732E+00 Hb(Abramov) -0.1684565E+00 Ex_ueg -0.1003231E+00 Ec_ueg -0.1332300E-01 Delta_ex -0.9727123E-01 Delta_ec 0.1849942E-01 Delta_et -0.2555303E+00 Pxc 0.7530071E+01 Qxc -0.5258070E+01 3,-1 8 3 -1 1.724498 3.001749 2.748600 Rho 0.3338890E+00 |GRAD(Rho)| 0.4959974E-15 GRAD(Rho)x 0.4943369E-16 GRAD(Rho)y 0.1510848E-15 GRAD(Rho)z 0.4698331E-15 Laplacian -0.1714079E+01 (-1/4)Del**2(Rho)) 0.4285198E+00 Diamond 0.6305838E+01 Metallicity -0.6460298E+01 Ellipticity 0.2150755E-02 Gb(Abramov) 0.1757144E+00 Vb(Abramov) -0.7799486E+00 Hb(Abramov) -0.6042342E+00 Ex_ueg -0.1710755E+00 Ec_ueg -0.2117179E-01 Delta_ex 0.1735532E+00 Delta_ec 0.5981953E-01 Delta_et -0.1444876E+01 Pxc 0.8080352E+01 Qxc 0.2901280E+01 3,-1 9 3 -1 0.729268 2.041318 2.972620 Rho 0.1448333E+00 |GRAD(Rho)| 0.2185910E-12 GRAD(Rho)x -0.1168658E-12 GRAD(Rho)y -0.1818884E-12 GRAD(Rho)z -0.3226447E-13 Laplacian 0.5697751E+00 (-1/4)Del**2(Rho)) -0.1424438E+00 Diamond 0.1120870E+01 Metallicity 0.4830854E+01 Ellipticity 0.9651512E-01 Gb(Abramov) 0.2096500E+00 Vb(Abramov) -0.2768563E+00 Hb(Abramov) -0.6720625E-01 Ex_ueg -0.5617500E-01 Ec_ueg -0.8113597E-02 Delta_ex -0.6080904E-01 Delta_ec 0.1483992E-01 Delta_et -0.1971317E+00 Pxc 0.6923563E+01 Qxc -0.4097665E+01 3,-1 10 3 -1 -0.258387 1.262993 1.936427 Rho 0.2231017E+00 |GRAD(Rho)| 0.1960477E-10 GRAD(Rho)x -0.9771251E-11 GRAD(Rho)y 0.1805289E-11 GRAD(Rho)z -0.1690002E-10 Laplacian 0.8167307E+00 (-1/4)Del**2(Rho)) -0.2041827E+00 Diamond 0.2645121E+01 Metallicity 0.6924244E+01 Ellipticity 0.1038324E-01 Gb(Abramov) 0.3717569E+00 Vb(Abramov) -0.5393311E+00 Hb(Abramov) -0.1675742E+00 Ex_ueg -0.9993605E-01 Ec_ueg -0.1327881E-01 Delta_ex -0.9681867E-01 Delta_ec 0.1842532E-01 Delta_et -0.2543904E+00 Pxc 0.7525980E+01 Qxc -0.5254654E+01 3,-1 11 3 -1 -0.400889 1.005278 3.467692 Rho 0.2239831E+00 |GRAD(Rho)| 0.1040483E-13 GRAD(Rho)x -0.6878938E-14 GRAD(Rho)y 0.7727393E-14 GRAD(Rho)z 0.1108163E-14 Laplacian 0.8177449E+00 (-1/4)Del**2(Rho)) -0.2044362E+00 Diamond 0.2654235E+01 Metallicity 0.6961251E+01 Ellipticity 0.1642947E-01 Gb(Abramov) 0.3734795E+00 Vb(Abramov) -0.5425227E+00 Hb(Abramov) -0.1690432E+00 Ex_ueg -0.1004628E+00 Ec_ueg -0.1333894E-01 Delta_ex -0.9699850E-01 Delta_ec 0.1835687E-01 Delta_et -0.2532129E+00 Pxc 0.7531543E+01 Qxc -0.5284043E+01 3,-1 1 2 3 4 5 7 10 9 11 8 1 1 1 1 4 2 3 4 5 6 1.770099 1.771349 1.935325 1.769596 0.978083 1.770154 1.771395 1.936508 1.769695 0.978247 22 22 23 22 17 1 2 3 4 5 6 W O O O O H 2.2005 -0.8997 -0.9022 -0.8369 -0.8940 0.3323 2.1254 1.9533 1.9528 1.8809 1.9543 0.5688 6.2015 4.9150 4.9182 4.9247 4.9082 0.0989 3.4472 0.0314 0.0312 0.0313 0.0314 0.0000 14.0255 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 W O O O O H 2.347793 -0.948498 -0.952543 -0.612886 -0.941405 0.107538 1.897900 -0.843268 -0.844679 -0.799408 -0.821645 0.411100 1.920517 -0.877016 -0.843273 -0.805105 -0.777885 0.382762 2.23738637 -2.14403638 -13.62726791 13.97516441 16.86176391 10.28999763 5.48062298 17.18562485 -8.58601014 -34.04738876 -32.2410 44.5098 -16.0588 -42.3987 -2.8413 -49.0300 Sep07-2020 16:54:08 Nodes: 1 Procs: 1 Sep07-2020 16:54:08 Nodes: 1 Procs: 1 0 Sep07-2020 16:54:08 Nodes: 1 Procs: 1 Sep07-2020 16:54:08 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep07-2020 16:54:09 Nodes: 1 Procs: 1 Sep07-2020 16:54:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Sep07-2020 16:54:12 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -1.80130444 -1.80167331 -1.80174780 -1.80178358 -1.80180385 -1.80181827 GEOMETRY CONVERGED