ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 00:05:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.02 0.38 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 Mar01-2024 00:05:21 Nodes: 1 Procs: 1 Mar01-2024 00:05:21 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 00:05:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.40 0.03 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 Mar01-2024 00:05:21 Nodes: 1 Procs: 1 Mar01-2024 00:05:21 Nodes: 1 Procs: 1 0 Mar01-2024 00:05:21 Nodes: 1 Procs: 1 Mar01-2024 00:05:22 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 00:05:22 Hydrogen (TZP) 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 1.27 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 Mar01-2024 00:05:21 Nodes: 1 Procs: 1 Mar01-2024 00:05:21 Nodes: 1 Procs: 1 0 Mar01-2024 00:05:21 Nodes: 1 Procs: 1 Mar01-2024 00:05:22 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar01-2024 00:05:22 Nodes: 1 Procs: 1 Mar01-2024 00:05:23 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 00:05:25 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 711.5140000000004 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-0.7553094E-15 GRAD(Rho)y -0.9272639E-15 GRAD(Rho)z -0.9531492E-16 Laplacian 0.6623872E+00 (-1/4)Del**2(Rho)) -0.1655968E+00 Diamond 0.1407946E+01 Metallicity 0.4665184E+01 Ellipticity 0.1221897E-01 Gb(Abramov) 0.2391544E+00 Vb(Abramov) -0.3127121E+00 Hb(Abramov) -0.7355765E-01 Ex_ueg -0.6162341E-01 Ec_ueg -0.8780177E-02 Delta_ex -0.7182515E-01 Delta_ec 0.1681619E-01 Delta_et -0.2252789E+00 Pxc 0.7018470E+01 Qxc -0.4271189E+01 3,-1 20 3 -1 5.291670 8.747456 12.891035 Rho 0.1650725E+00 |GRAD(Rho)| 0.1508487E-14 GRAD(Rho)x 0.1414803E-14 GRAD(Rho)y 0.5051298E-15 GRAD(Rho)z 0.1367840E-15 Laplacian 0.6370026E+00 (-1/4)Del**2(Rho)) -0.1592507E+00 Diamond 0.1474877E+01 Metallicity 0.5373574E+01 Ellipticity 0.1056397E+00 Gb(Abramov) 0.2487913E+00 Vb(Abramov) -0.3383319E+00 Hb(Abramov) -0.8954063E-01 Ex_ueg -0.6687822E-01 Ec_ueg -0.9415252E-02 Delta_ex -0.7028156E-01 Delta_ec 0.1619441E-01 Delta_et -0.2193979E+00 Pxc 0.7103179E+01 Qxc -0.4339865E+01 3,-1 21 3 -1 4.463108 7.308437 12.570695 Rho 0.1487062E+00 |GRAD(Rho)| 0.1364913E-13 GRAD(Rho)x -0.2472506E-15 GRAD(Rho)y 0.1316419E-13 GRAD(Rho)z 0.3597464E-14 Laplacian 0.6389164E+00 (-1/4)Del**2(Rho)) -0.1597291E+00 Diamond 0.1292219E+01 Metallicity 0.4501778E+01 Ellipticity 0.1446689E-01 Gb(Abramov) 0.2263302E+00 Vb(Abramov) -0.2929313E+00 Hb(Abramov) -0.6660112E-01 Ex_ueg -0.5818669E-01 Ec_ueg -0.8360741E-02 Delta_ex -0.6857714E-01 Delta_ec 0.1644100E-01 Delta_et -0.2190422E+00 Pxc 0.6959514E+01 Qxc -0.4171104E+01 3,-1 22 3 -1 3.975948 8.345597 13.674357 Rho 0.2494431E+00 |GRAD(Rho)| 0.9555603E-15 GRAD(Rho)x 0.5128818E-15 GRAD(Rho)y 0.2435389E-16 GRAD(Rho)z -0.8058875E-15 Laplacian 0.8933588E+00 (-1/4)Del**2(Rho)) -0.2233397E+00 Diamond 0.3332067E+01 Metallicity 0.7624413E+01 Ellipticity 0.1393870E-01 Gb(Abramov) 0.4326988E+00 Vb(Abramov) -0.6420579E+00 Hb(Abramov) -0.2093591E+00 Ex_ueg -0.1159704E+00 Ec_ueg -0.1509433E-01 Delta_ex -0.1091443E+00 Delta_ec 0.1970936E-01 Delta_et -0.2742439E+00 Pxc 0.7683043E+01 Qxc -0.5537690E+01 3,-1 23 3 -1 6.428047 9.204161 13.553825 Rho 0.3293114E+00 |GRAD(Rho)| 0.2060929E-13 GRAD(Rho)x -0.1812817E-14 GRAD(Rho)y 0.1933289E-13 GRAD(Rho)z -0.6906215E-14 Laplacian -0.1763030E+01 (-1/4)Del**2(Rho)) 0.4407574E+00 Diamond 0.6342531E+01 Metallicity -0.6138065E+01 Ellipticity 0.2689962E-02 Gb(Abramov) 0.1570613E+00 Vb(Abramov) -0.7548801E+00 Hb(Abramov) -0.5978188E+00 Ex_ueg -0.1679554E+00 Ec_ueg -0.2083218E-01 Delta_ex 0.1776755E+00 Delta_ec 0.6129545E-01 Delta_et -0.1473048E+01 Pxc 0.8062309E+01 Qxc 0.2898673E+01 3,-1 24 3 -1 1.910064 1.493201 11.702197 Rho 0.1650159E+00 |GRAD(Rho)| 0.4312621E-14 GRAD(Rho)x 0.1849893E-14 GRAD(Rho)y 0.4231912E-15 GRAD(Rho)z -0.3872662E-14 Laplacian 0.6361393E+00 (-1/4)Del**2(Rho)) -0.1590348E+00 Diamond 0.1472535E+01 Metallicity 0.5377792E+01 Ellipticity 0.1059146E+00 Gb(Abramov) 0.2485659E+00 Vb(Abramov) -0.3380970E+00 Hb(Abramov) -0.8953109E-01 Ex_ueg -0.6684766E-01 Ec_ueg -0.9411579E-02 Delta_ex -0.7018266E-01 Delta_ec 0.1617798E-01 Delta_et -0.2191761E+00 Pxc 0.7102704E+01 Qxc -0.4338160E+01 3,-1 25 3 -1 3.870791 8.748551 12.219388 Rho 0.2483270E+00 |GRAD(Rho)| 0.3004854E-14 GRAD(Rho)x -0.1794355E-14 GRAD(Rho)y 0.1305759E-14 GRAD(Rho)z -0.2025940E-14 Laplacian 0.8858570E+00 (-1/4)Del**2(Rho)) -0.2214643E+00 Diamond 0.3276694E+01 Metallicity 0.7631725E+01 Ellipticity 0.1524762E-01 Gb(Abramov) 0.4293352E+00 Vb(Abramov) -0.6372062E+00 Hb(Abramov) -0.2078710E+00 Ex_ueg -0.1152790E+00 Ec_ueg -0.1501663E-01 Delta_ex -0.1080520E+00 Delta_ec 0.1948300E-01 Delta_et -0.2706613E+00 Pxc 0.7676756E+01 Qxc -0.5545962E+01 3,-1 26 3 -1 0.635008 1.113678 11.294726 Rho 0.3292365E+00 |GRAD(Rho)| 0.1705534E-14 GRAD(Rho)x -0.1182336E-14 GRAD(Rho)y 0.1662066E-15 GRAD(Rho)z -0.1217909E-14 Laplacian -0.1761529E+01 (-1/4)Del**2(Rho)) 0.4403823E+00 Diamond 0.6334626E+01 Metallicity -0.6140964E+01 Ellipticity 0.2657465E-02 Gb(Abramov) 0.1571404E+00 Vb(Abramov) -0.7546632E+00 Hb(Abramov) -0.5975228E+00 Ex_ueg -0.1679045E+00 Ec_ueg -0.2082663E-01 Delta_ex 0.1775112E+00 Delta_ec 0.6123840E-01 Delta_et -0.1471558E+01 Pxc 0.8062011E+01 Qxc 0.2898691E+01 3,-1 27 3 -1 3.339528 1.428035 12.350770 Rho 0.2483907E+00 |GRAD(Rho)| 0.1117377E-14 GRAD(Rho)x 0.7671815E-15 GRAD(Rho)y 0.4798679E-15 GRAD(Rho)z -0.6555086E-15 Laplacian 0.8860713E+00 (-1/4)Del**2(Rho)) -0.2215178E+00 Diamond 0.3278611E+01 Metallicity 0.7633144E+01 Ellipticity 0.1514917E-01 Gb(Abramov) 0.4294914E+00 Vb(Abramov) -0.6374650E+00 Hb(Abramov) -0.2079736E+00 Ex_ueg -0.1153185E+00 Ec_ueg -0.1502107E-01 Delta_ex -0.1080859E+00 Delta_ec 0.1948721E-01 Delta_et -0.2707264E+00 Pxc 0.7677116E+01 Qxc -0.5546505E+01 3,-1 28 3 -1 4.369905 5.795620 11.776320 Rho 0.1551131E+00 |GRAD(Rho)| 0.1001802E-14 GRAD(Rho)x 0.9682603E-16 GRAD(Rho)y 0.9067183E-15 GRAD(Rho)z 0.4148429E-15 Laplacian 0.6604784E+00 (-1/4)Del**2(Rho)) -0.1651196E+00 Diamond 0.1402113E+01 Metallicity 0.4671990E+01 Ellipticity 0.1209624E-01 Gb(Abramov) 0.2386526E+00 Vb(Abramov) -0.3121856E+00 Hb(Abramov) -0.7353300E-01 Ex_ueg -0.6155306E-01 Ec_ueg -0.8771625E-02 Delta_ex -0.7159990E-01 Delta_ec 0.1676568E-01 Delta_et -0.2245626E+00 Pxc 0.7017293E+01 Qxc -0.4270623E+01 3,-1 29 3 -1 3.864331 5.380167 10.329792 Rho 0.2499231E+00 |GRAD(Rho)| 0.9788082E-15 GRAD(Rho)x -0.4582923E-15 GRAD(Rho)y 0.5798313E-15 GRAD(Rho)z -0.6417393E-15 Laplacian 0.8898640E+00 (-1/4)Del**2(Rho)) -0.2224660E+00 Diamond 0.3323410E+01 Metallicity 0.7678920E+01 Ellipticity 0.1233838E-01 Gb(Abramov) 0.4330271E+00 Vb(Abramov) -0.6435882E+00 Hb(Abramov) -0.2105611E+00 Ex_ueg -0.1162680E+00 Ec_ueg -0.1512776E-01 Delta_ex -0.1087554E+00 Delta_ec 0.1959108E-01 Delta_et -0.2724755E+00 Pxc 0.7685737E+01 Qxc -0.5551271E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 27 18 16 24 29 17 28 19 21 25 20 22 23 26 1 1 1 1 2 2 2 2 3 3 3 3 10 13 6 7 12 13 4 5 8 12 8 9 10 11 15 14 1.730750 1.729125 1.906765 1.885180 1.728615 1.728764 1.892263 1.891574 1.907580 1.730850 1.884887 1.728945 0.981496 0.981617 1.730822 1.729195 1.906957 1.886413 1.728683 1.728834 1.892489 1.891790 1.907782 1.730921 1.886136 1.729016 0.981729 0.981848 21 21 23 23 21 21 23 23 23 21 23 21 17 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 W W W O O O O O O O O O O H H 2.4614 2.5084 2.4602 -0.7555 -0.7558 -0.7629 -0.7616 -1.0281 -0.7625 -0.7549 -0.7614 -1.0283 -0.7552 0.3482 0.3482 2.0873 2.0649 2.0874 1.9755 1.9756 1.9736 1.9740 1.9338 1.9736 1.8889 1.9740 1.9335 1.8891 0.5595 0.5595 6.1065 6.0944 6.1073 4.7415 4.7418 4.7514 4.7493 5.0643 4.7510 4.8327 4.7490 5.0651 4.8328 0.0924 0.0924 3.3194 3.3064 3.3195 0.0385 0.0385 0.0378 0.0384 0.0300 0.0378 0.0333 0.0384 0.0298 0.0333 0.0000 0.0000 14.0255 14.0259 14.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 W W W O O O O O O O O O O H H 2.454593 2.460777 2.453998 -0.779424 -0.779324 -0.790185 -0.783923 -0.942989 -0.790331 -0.532830 -0.783714 -0.943359 -0.532715 0.144563 0.144861 1.950787 1.972888 1.950610 -0.656765 -0.656258 -0.656272 -0.664817 -0.695474 -0.656686 -0.698039 -0.664258 -0.693783 -0.697980 0.432722 0.433325 -1.906448 1.712021 -2.607439 -0.564833 -0.578006 0.314417 0.325773 0.538007 0.475685 0.321664 0.513165 0.333738 0.142958 0.494691 0.484606 -0.84127074 0.30422577 1.83338020 2.03999331 0.86375045 31.37211221 13.59005913 -24.43396279 30.62397768 23.57021233 -94.8263 102.4741 -30.8887 -91.4966 -1.7730 -116.5104 Mar01-2024 00:05:21 Nodes: 1 Procs: 1 Mar01-2024 00:05:21 Nodes: 1 Procs: 1 0 Mar01-2024 00:05:21 Nodes: 1 Procs: 1 Mar01-2024 00:05:22 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar01-2024 00:05:22 Nodes: 1 Procs: 1 Mar01-2024 00:05:23 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar01-2024 00:05:25 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -4.27900758 -4.28007545 -4.28069908 -4.28129051 -4.28155582 -4.28158400 -4.28148719 -4.28153254 -4.28154880 -4.28156070 -4.28164727 -4.28164372 -4.28167282 -4.28166665 -4.28126278 -4.28137892 -4.28150869 -4.28159970 -4.28164561 -4.28169680 -4.28167963 GEOMETRY CONVERGED