ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 16:31:42 Tungsten (TZP, 4d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.31 0.05 2.49 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 16:31:42 Nodes: 1 Procs: 1 Mar07-2024 16:31:43 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 16:31:45 Tungsten (TZP, 4d 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) 0.45 0.02 1.78 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 16:31:42 Nodes: 1 Procs: 1 Mar07-2024 16:31:43 Nodes: 1 Procs: 1 0 Mar07-2024 16:31:45 Nodes: 1 Procs: 1 Mar07-2024 16:31:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 16:31:48 Tungsten (TZP, 4d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 695.5146000000002 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0.008 0.196 0.495 0.018 0.017 0.005 -0.010 -0.023 -0.007 -0.038 0.023 0.007 -0.001 -0.041 -0.012 -0.021 0.011 0.003 0.038 0.019 0.005 0.009 0.326 -0.234 -0.212 -0.199 0.268 -0.219 -0.021 -0.330 0.217 -0.227 0.281 0.227 -0.037 -0.359 0.006 0.148 0.369 -73.874167 -69.330420 -56.481311 92.368188 93.610544 133.554200 134.281609 152.708226 154.640882 155.584018 171.125696 195.220919 234.324926 245.792368 248.042850 319.595060 321.546497 321.655471 454.442131 456.102152 458.538757 682.744840 788.972308 789.799712 922.021304 922.107058 922.803625 981.941444 982.064871 983.392438 0.708655 9.535619 437.545547 82.396427 86.663865 0.129645 1.102310 19.735179 700.826901 734.025180 0.304117 0.037496 788.455069 0.530952 11.110761 0.857557 108.662859 109.889566 832.128974 864.375480 51.532576 0.391439 10095.066896 10094.176378 20.527766 0.096639 4559.465479 230.050298 224.576623 0.229838 -0.013122 -0.165711 -6.194498 1.907695 2.033485 0.004340 0.037102 0.755408 27.165215 28.625561 0.013045 0.001835 46.309864 0.032712 0.690794 0.068698 8.757960 8.859832 94.786678 98.819495 5.922921 0.066989 1996.406759 1998.324118 4.744175 0.022336 1054.632848 56.622164 55.281879 0.056653 -73.874 -69.330 -56.481 122.958 67.169 86.862 -0.002 -0.001 -0.001 -0.001 -0.005 -0.030 0.004 0.019 0.102 0.021 0.369 11.063 0.00916965 0.00274347 0.00480602 16.026622 16.068389 16.831712 1.000000 298.150000 6518.4347 6525.5320 11726.4456 1 NOSYM 298.15 45.501 34.566 49.485 129.552 0.889 0.889 25.646 27.424 2.981 2.981 42.089 48.051 695.5146000000002 AuxInfo=1/0/N:1;2;5;7;8;9;10;11;12;3;4;6/rA:12nOOWWOWO1O1O1O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;/rC:-2.525,-.6838,-1.0166;-.9053,1.8091,-.2451;-2.6742,1.1364,-.4708;-1.0283,-1.8181,-1.3428;.5412,-.7824,-1.0322;.8149,1.0259,-.4946;-1.0677,-3.1921,-.2993;1.7095,1.8857,-1.6943;1.7353,1.0959,.9638;-3.5318,2.0559,-1.6533;-3.565,1.2586,1.0023;-1.0556,-2.4171,-2.9614;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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 -9.051 -8.841 -8.827 -8.527 -8.527 -8.506 -8.505 -7.807 -7.806 -7.779 -3.990 -3.831 -3.824 -3.566 -2.652 -2.650 -1.848 -1.755 -1.416 -1.411 A A A A A A A A A A A A A A A A A A A A 0.00000000015252 0.00013334827866 0.00013194142228 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 8 8 8 8 8 74 74 74 -2.525027 -0.683801 -1.016572 -0.905260 1.809094 -0.245094 0.541175 -0.782442 -1.032153 -1.067720 -3.192074 -0.299254 1.709517 1.885737 -1.694322 1.735331 1.095892 0.963762 -3.531822 2.055891 -1.653302 -3.564972 1.258604 1.002330 -1.055616 -2.417103 -2.961387 -2.674189 1.136351 -0.470840 -1.028258 -1.818089 -1.342781 0.814941 1.025940 -0.494588 1 3 -3 -2.525027 -0.683801 -1.016572 Rho 0.3188370E+03 3,-3 2 3 -3 -0.905260 1.809094 -0.245094 Rho 0.3188376E+03 3,-3 3 3 -3 0.541175 -0.782442 -1.032153 Rho 0.3188363E+03 3,-3 4 3 -3 -1.067720 -3.192074 -0.299254 Rho 0.3194103E+03 3,-3 5 3 -3 1.709517 1.885737 -1.694322 Rho 0.3194107E+03 3,-3 6 3 -3 1.735331 1.095892 0.963762 Rho 0.3194106E+03 3,-3 7 3 -3 -3.531822 2.055891 -1.653302 Rho 0.3194102E+03 3,-3 8 3 -3 -3.564972 1.258604 1.002330 Rho 0.3194106E+03 3,-3 9 3 -3 -1.055616 -2.417103 -2.961387 Rho 0.3194103E+03 3,-3 10 3 -3 -2.674189 1.136351 -0.470840 Rho 0.4361414E+07 3,-3 11 3 -3 -1.028258 -1.818089 -1.342781 Rho 0.4361414E+07 3,-3 12 3 -3 0.814941 1.025940 -0.494588 Rho 0.4361414E+07 3,-3 13 3 -1 -1.726634 1.483165 -0.354611 Rho 0.1501764E+00 |GRAD(Rho)| 0.4937674E-15 GRAD(Rho)x -0.2132626E-15 GRAD(Rho)y 0.4134876E-15 GRAD(Rho)z 0.1653883E-15 Laplacian 0.6360361E+00 (-1/4)Del**2(Rho)) -0.1590090E+00 Diamond 0.1286394E+01 Metallicity 0.4596924E+01 Ellipticity 0.2173638E-01 Gb(Abramov) 0.2278314E+00 Vb(Abramov) -0.2966538E+00 Hb(Abramov) -0.6882239E-01 Ex_ueg -0.5895498E-01 Ec_ueg -0.8454804E-02 Delta_ex -0.6828072E-01 Delta_ec 0.1605569E-01 Delta_et -0.2135892E+00 Pxc 0.6972956E+01 Qxc -0.4252743E+01 3,-1 14 3 +1 -0.962779 0.115277 -0.767375 Rho 0.9153280E-02 |GRAD(Rho)| 0.1700571E-16 GRAD(Rho)x -0.1166618E-16 GRAD(Rho)y -0.1169837E-16 GRAD(Rho)z -0.4030183E-17 Laplacian 0.2899543E-01 (-1/4)Del**2(Rho)) -0.7248858E-02 Diamond 0.6475007E-03 Metallicity 0.9518711E+00 Ellipticity -0.1343007E+01 Gb(Abramov) 0.5982568E-02 Vb(Abramov) -0.4716279E-02 Hb(Abramov) 0.1266290E-02 Ex_ueg -0.1414124E-02 Ec_ueg -0.3298028E-03 Delta_ex -0.1263947E-02 Delta_ec 0.2619475E-03 Delta_et -0.1935568E-02 Pxc 0.4287785E+01 Qxc -0.4825194E+01 3,+1 15 3 -1 -1.817588 -1.203691 -1.165904 Rho 0.1500933E+00 |GRAD(Rho)| 0.9691585E-12 GRAD(Rho)x 0.7445641E-12 GRAD(Rho)y -0.5949798E-12 GRAD(Rho)z -0.1757600E-12 Laplacian 0.6357984E+00 (-1/4)Del**2(Rho)) -0.1589496E+00 Diamond 0.1285129E+01 Metallicity 0.4594405E+01 Ellipticity 0.2189861E-01 Gb(Abramov) 0.2276795E+00 Vb(Abramov) -0.2964095E+00 Hb(Abramov) -0.6872993E-01 Ex_ueg -0.5891151E-01 Ec_ueg -0.8449487E-02 Delta_ex -0.6824660E-01 Delta_ec 0.1605314E-01 Delta_et -0.2135419E+00 Pxc 0.6972199E+01 Qxc -0.4251294E+01 3,-1 16 3 -1 -0.199487 -1.255711 -1.174233 Rho 0.1501925E+00 |GRAD(Rho)| 0.3725079E-15 GRAD(Rho)x -0.1496470E-15 GRAD(Rho)y -0.3300176E-15 GRAD(Rho)z -0.8634993E-16 Laplacian 0.6363766E+00 (-1/4)Del**2(Rho)) -0.1590941E+00 Diamond 0.1287408E+01 Metallicity 0.4595286E+01 Ellipticity 0.2185085E-01 Gb(Abramov) 0.2279100E+00 Vb(Abramov) -0.2967258E+00 Hb(Abramov) -0.6881581E-01 Ex_ueg -0.5896341E-01 Ec_ueg -0.8455836E-02 Delta_ex -0.6832066E-01 Delta_ec 0.1606668E-01 Delta_et -0.2137452E+00 Pxc 0.6973102E+01 Qxc -0.4252319E+01 3,-1 17 3 -1 -3.141894 1.636440 -1.111144 Rho 0.2520360E+00 |GRAD(Rho)| 0.1470903E-10 GRAD(Rho)x -0.7325158E-11 GRAD(Rho)y 0.7841293E-11 GRAD(Rho)z -0.1006040E-10 Laplacian 0.8883137E+00 (-1/4)Del**2(Rho)) -0.2220784E+00 Diamond 0.3349069E+01 Metallicity 0.7801014E+01 Ellipticity 0.1295167E-01 Gb(Abramov) 0.4367918E+00 Vb(Abramov) -0.6515051E+00 Hb(Abramov) -0.2147134E+00 Ex_ueg -0.1175805E+00 Ec_ueg -0.1527509E-01 Delta_ex -0.1087941E+00 Delta_ec 0.1948641E-01 Delta_et -0.2709810E+00 Pxc 0.7697529E+01 Qxc -0.5583075E+01 3,-1 18 3 -1 -1.049751 -2.566023 -0.778223 Rho 0.2522058E+00 |GRAD(Rho)| 0.2127087E-14 GRAD(Rho)x -0.1790258E-14 GRAD(Rho)y -0.1093635E-14 GRAD(Rho)z -0.3513357E-15 Laplacian 0.8888816E+00 (-1/4)Del**2(Rho)) -0.2222204E+00 Diamond 0.3354201E+01 Metallicity 0.7804787E+01 Ellipticity 0.1303598E-01 Gb(Abramov) 0.4372107E+00 Vb(Abramov) -0.6522011E+00 Hb(Abramov) -0.2149903E+00 Ex_ueg -0.1176861E+00 Ec_ueg -0.1528694E-01 Delta_ex -0.1088842E+00 Delta_ec 0.1949731E-01 Delta_et -0.2711483E+00 Pxc 0.7698472E+01 Qxc -0.5584576E+01 3,-1 19 3 -1 -1.043196 -2.146035 -2.220911 Rho 0.2520182E+00 |GRAD(Rho)| 0.1056792E-14 GRAD(Rho)x -0.1689492E-16 GRAD(Rho)y 0.1140581E-15 GRAD(Rho)z 0.1050483E-14 Laplacian 0.8879914E+00 (-1/4)Del**2(Rho)) -0.2219978E+00 Diamond 0.3347573E+01 Metallicity 0.7802927E+01 Ellipticity 0.1290386E-01 Gb(Abramov) 0.4367041E+00 Vb(Abramov) -0.6514103E+00 Hb(Abramov) -0.2147062E+00 Ex_ueg -0.1175694E+00 Ec_ueg -0.1527385E-01 Delta_ex -0.1087526E+00 Delta_ec 0.1947979E-01 Delta_et -0.2708887E+00 Pxc 0.7697430E+01 Qxc -0.5582842E+01 3,-1 20 3 -1 0.655904 0.064175 -0.780453 Rho 0.1500011E+00 |GRAD(Rho)| 0.7331953E-14 GRAD(Rho)x 0.5977749E-15 GRAD(Rho)y 0.7024112E-14 GRAD(Rho)z 0.2015451E-14 Laplacian 0.6353385E+00 (-1/4)Del**2(Rho)) -0.1588346E+00 Diamond 0.1283271E+01 Metallicity 0.4593022E+01 Ellipticity 0.2166940E-01 Gb(Abramov) 0.2274782E+00 Vb(Abramov) -0.2961218E+00 Hb(Abramov) -0.6864360E-01 Ex_ueg -0.5886324E-01 Ec_ueg -0.8443581E-02 Delta_ex -0.6818712E-01 Delta_ec 0.1604434E-01 Delta_et -0.2134075E+00 Pxc 0.6971359E+01 Qxc -0.4249918E+01 3,-1 21 3 -1 -3.159887 1.204371 0.328021 Rho 0.2521527E+00 |GRAD(Rho)| 0.4281511E-15 GRAD(Rho)x -0.1207259E-15 GRAD(Rho)y -0.1251576E-16 GRAD(Rho)z 0.4105874E-15 Laplacian 0.8883099E+00 (-1/4)Del**2(Rho)) -0.2220775E+00 Diamond 0.3351232E+01 Metallicity 0.7807069E+01 Ellipticity 0.1289659E-01 Gb(Abramov) 0.4370140E+00 Vb(Abramov) -0.6519506E+00 Hb(Abramov) -0.2149366E+00 Ex_ueg -0.1176531E+00 Ec_ueg -0.1528324E-01 Delta_ex -0.1088084E+00 Delta_ec 0.1948635E-01 Delta_et -0.2709961E+00 Pxc 0.7698177E+01 Qxc -0.5583824E+01 3,-1 22 3 -1 -0.107391 1.431901 -0.365611 Rho 0.1499862E+00 |GRAD(Rho)| 0.1936544E-15 GRAD(Rho)x 0.1291556E-15 GRAD(Rho)y -0.1438330E-15 GRAD(Rho)z -0.1152981E-16 Laplacian 0.6351491E+00 (-1/4)Del**2(Rho)) -0.1587873E+00 Diamond 0.1282508E+01 Metallicity 0.4593636E+01 Ellipticity 0.2181744E-01 Gb(Abramov) 0.2274266E+00 Vb(Abramov) -0.2960660E+00 Hb(Abramov) -0.6863938E-01 Ex_ueg -0.5885549E-01 Ec_ueg -0.8442633E-02 Delta_ex -0.6816285E-01 Delta_ec 0.1603587E-01 Delta_et -0.2132826E+00 Pxc 0.6971224E+01 Qxc -0.4250648E+01 3,-1 23 3 -1 -2.581423 0.167412 -0.761137 Rho 0.1501204E+00 |GRAD(Rho)| 0.7414526E-14 GRAD(Rho)x -0.3407949E-14 GRAD(Rho)y 0.9009991E-15 GRAD(Rho)z 0.6522980E-14 Laplacian 0.6357996E+00 (-1/4)Del**2(Rho)) -0.1589499E+00 Diamond 0.1285475E+01 Metallicity 0.4595777E+01 Ellipticity 0.2167158E-01 Gb(Abramov) 0.2277163E+00 Vb(Abramov) -0.2964828E+00 Hb(Abramov) -0.6876642E-01 Ex_ueg -0.5892568E-01 Ec_ueg -0.8451220E-02 Delta_ex -0.6825042E-01 Delta_ec 0.1605361E-01 Delta_et -0.2135562E+00 Pxc 0.6972446E+01 Qxc -0.4251406E+01 3,-1 24 3 -1 1.316793 1.065426 0.296186 Rho 0.2521357E+00 |GRAD(Rho)| 0.3540325E-16 GRAD(Rho)x 0.4553649E-17 GRAD(Rho)y 0.2107418E-16 GRAD(Rho)z 0.2808084E-16 Laplacian 0.8882408E+00 (-1/4)Del**2(Rho)) -0.2220602E+00 Diamond 0.3350553E+01 Metallicity 0.7806801E+01 Ellipticity 0.1289993E-01 Gb(Abramov) 0.4369701E+00 Vb(Abramov) -0.6518800E+00 Hb(Abramov) -0.2149099E+00 Ex_ueg -0.1176425E+00 Ec_ueg -0.1528205E-01 Delta_ex -0.1087973E+00 Delta_ec 0.1948393E-01 Delta_et -0.2709558E+00 Pxc 0.7698083E+01 Qxc -0.5583949E+01 3,-1 25 3 -1 1.302790 1.493470 -1.144307 Rho 0.2521159E+00 |GRAD(Rho)| 0.3613873E-15 GRAD(Rho)x -0.1090165E-15 GRAD(Rho)y -0.2481197E-15 GRAD(Rho)z 0.2390666E-15 Laplacian 0.8886133E+00 (-1/4)Del**2(Rho)) -0.2221533E+00 Diamond 0.3351595E+01 Metallicity 0.7802505E+01 Ellipticity 0.1301197E-01 Gb(Abramov) 0.4369943E+00 Vb(Abramov) -0.6518353E+00 Hb(Abramov) -0.2148410E+00 Ex_ueg -0.1176302E+00 Ec_ueg -0.1528067E-01 Delta_ex -0.1088404E+00 Delta_ec 0.1949216E-01 Delta_et -0.2710679E+00 Pxc 0.7697973E+01 Qxc -0.5583805E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 23 15 13 22 17 21 16 18 19 20 25 24 1 1 2 2 3 3 4 4 4 5 6 6 3 4 3 6 10 11 5 7 12 6 8 9 1.906050 1.906131 1.905952 1.906480 1.726067 1.725883 1.905826 1.725787 1.726109 1.906350 1.725943 1.725919 1.906291 1.906372 1.906191 1.906718 1.726136 1.725954 1.906065 1.725858 1.726179 1.906588 1.726011 1.725989 23 23 23 23 21 21 23 21 21 23 21 21 1 2 3 4 5 6 7 8 9 10 11 12 O O W W O W O O O O O O -0.9991 -0.9991 2.4609 2.4613 -0.9992 2.4613 -0.7310 -0.7308 -0.7310 -0.7311 -0.7310 -0.7312 1.9412 1.9413 2.0673 2.0671 1.9411 2.0672 1.9760 1.9759 1.9760 1.9759 1.9760 1.9759 5.0229 5.0228 6.1106 6.1106 5.0230 6.1104 4.7162 4.7161 4.7162 4.7164 4.7163 4.7166 0.0350 0.0350 3.3353 3.3351 0.0350 3.3351 0.0388 0.0388 0.0388 0.0387 0.0388 0.0387 0.0000 0.0000 14.0259 14.0259 0.0000 14.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 O O W W O W O O O O O O -0.922988 -0.922899 2.445472 2.445806 -0.923076 2.445656 -0.761289 -0.761323 -0.761082 -0.761590 -0.761179 -0.761509 -0.712672 -0.712853 1.959092 1.959367 -0.712808 1.959261 -0.623183 -0.623884 -0.622282 -0.624086 -0.622516 -0.623438 -0.985083 -0.987340 2.141589 2.134335 -0.985689 2.142718 -0.575232 -0.579205 -0.575563 -0.578710 -0.575953 -0.575866 0.01241786 0.00314236 0.05000774 0.05162220 -1.77957041 0.01050093 -0.03786801 -1.29303091 -1.29507688 3.07260132 -88.4418 88.9155 -21.2505 -79.1343 -1.4977 -101.4088 Mar07-2024 16:31:42 Nodes: 1 Procs: 1 Mar07-2024 16:31:43 Nodes: 1 Procs: 1 0 Mar07-2024 16:31:45 Nodes: 1 Procs: 1 Mar07-2024 16:31:46 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 16:31:48 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -3.70054377 -3.72392553 -3.72620208 -3.72679119 -3.72687725 -3.72685105 -3.72671353 -3.72670459 GEOMETRY CONVERGED