ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 20:48:03 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.41 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 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 20:48:03 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 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 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 0 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 20:48:04 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.41 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 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 0 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar13-2024 20:48:04 Nodes: 1 Procs: 1 Mar13-2024 20:48:05 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 20:48:07 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 711.5140000000004 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AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;2;3;1/rA:14nWWWO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.7219,1.9547,12.3512;3.8432,5.2169,11.0562;4.3914,8.482,12.7612;3.2173,5.5751,9.4776;5.502,4.7626,10.8407;4.286,1.2103,12.3485;2.1222,1.9262,13.9744;3.7489,6.7479,12.1056;3.7773,9.789,11.7487;6.1526,8.5532,12.7528;3.825,8.7365,14.4121;2.8546,3.7627,11.7871;1.6304,.9104,11.2203;.6851,.8123,11.4649;/R:/0/N:13,6,7,9,10,11,4,5,12,8,1,3,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 -8.301 -8.074 -8.036 -7.811 -7.513 -7.503 -7.373 -6.763 -6.752 -6.382 -3.159 -2.973 -2.373 -2.169 -2.075 -1.501 -1.312 -1.244 -1.022 -0.608 A A A A A A A A A A A A A A A A A A A A 0.00000000016341 0.00011054097752 0.00013191249411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 74 74 74 8 8 8 8 8 8 8 8 8 8 1 2.721915 1.954664 12.351195 3.843172 5.216873 11.056223 4.391356 8.481952 12.761151 3.217349 5.575064 9.477603 5.502050 4.762617 10.840654 4.285985 1.210318 12.348489 2.122227 1.926239 13.974412 3.748916 6.747911 12.105629 3.777314 9.789009 11.748678 6.152638 8.553210 12.752783 3.825025 8.736453 14.412133 2.854638 3.762688 11.787108 1.630396 0.910372 11.220326 0.685133 0.812322 11.464888 1 3 -3 2.721915 1.954664 12.351195 Rho 0.4361416E+07 3,-3 2 3 -3 3.843172 5.216873 11.056223 Rho 0.4361416E+07 3,-3 3 3 -3 4.391356 8.481952 12.761151 Rho 0.4361416E+07 3,-3 4 3 -3 3.217349 5.575064 9.477603 Rho 0.3193544E+03 3,-3 5 3 -3 5.502050 4.762617 10.840654 Rho 0.3193630E+03 3,-3 6 3 -3 4.285985 1.210318 12.348489 Rho 0.3193693E+03 3,-3 7 3 -3 2.122227 1.926239 13.974412 Rho 0.3193747E+03 3,-3 8 3 -3 3.748916 6.747911 12.105629 Rho 0.3187552E+03 3,-3 9 3 -3 3.777314 9.789009 11.748678 Rho 0.3192298E+03 3,-3 10 3 -3 6.152638 8.553210 12.752783 Rho 0.3192333E+03 3,-3 11 3 -3 3.825025 8.736453 14.412133 Rho 0.3192318E+03 3,-3 12 3 -3 2.854638 3.762688 11.787108 Rho 0.3187613E+03 3,-3 13 3 -3 1.630396 0.910372 11.220326 Rho 0.3187135E+03 3,-3 14 3 -3 0.685133 0.812322 11.464888 Rho 0.4525567E+00 3,-3 15 3 -1 2.118270 1.402636 11.768032 Rho 0.1641544E+00 |GRAD(Rho)| 0.1052906E-15 GRAD(Rho)x 0.8706143E-16 GRAD(Rho)y -0.5288196E-16 GRAD(Rho)z 0.2664427E-16 Laplacian 0.6339554E+00 (-1/4)Del**2(Rho)) -0.1584889E+00 Diamond 0.1457705E+01 Metallicity 0.5349445E+01 Ellipticity 0.1051218E+00 Gb(Abramov) 0.2469638E+00 Vb(Abramov) -0.3354388E+00 Hb(Abramov) -0.8847495E-01 Ex_ueg -0.6638274E-01 Ec_ueg -0.9355674E-02 Delta_ex -0.6984604E-01 Delta_ec 0.1613462E-01 Delta_et -0.2184171E+00 Pxc 0.7095452E+01 Qxc -0.4328954E+01 3,-1 16 3 -1 4.058509 7.562548 12.408304 Rho 0.1277250E+00 |GRAD(Rho)| 0.6595741E-14 GRAD(Rho)x 0.2227880E-14 GRAD(Rho)y 0.5801905E-14 GRAD(Rho)z 0.2208676E-14 Laplacian 0.5686201E+00 (-1/4)Del**2(Rho)) -0.1421550E+00 Diamond 0.9616424E+00 Metallicity 0.3925702E+01 Ellipticity 0.1368873E-01 Gb(Abramov) 0.1877797E+00 Vb(Abramov) -0.2334044E+00 Hb(Abramov) -0.4562470E-01 Ex_ueg -0.4750648E-01 Ec_ueg -0.7033236E-02 Delta_ex -0.5886788E-01 Delta_ec 0.1525962E-01 Delta_et -0.1986890E+00 Pxc 0.6754569E+01 Qxc -0.3857755E+01 3,-1 17 3 -1 4.086537 8.622411 13.653993 Rho 0.2275972E+00 |GRAD(Rho)| 0.1521067E-14 GRAD(Rho)x 0.6652665E-15 GRAD(Rho)y -0.4069824E-15 GRAD(Rho)z -0.1305922E-14 Laplacian 0.8280176E+00 (-1/4)Del**2(Rho)) -0.2070044E+00 Diamond 0.2746355E+01 Metallicity 0.7060766E+01 Ellipticity 0.1367064E-01 Gb(Abramov) 0.3816045E+00 Vb(Abramov) -0.5562046E+00 Hb(Abramov) -0.1746001E+00 Ex_ueg -0.1026300E+00 Ec_ueg -0.1358596E-01 Delta_ex -0.9866312E-01 Delta_ec 0.1856823E-01 Delta_et -0.2566020E+00 Pxc 0.7554122E+01 Qxc -0.5313546E+01 3,-1 18 3 -1 4.060676 9.190825 12.215431 Rho 0.2277267E+00 |GRAD(Rho)| 0.4022818E-15 GRAD(Rho)x 0.8131516E-17 GRAD(Rho)y 0.4000164E-15 GRAD(Rho)z -0.4185020E-16 Laplacian 0.8291896E+00 (-1/4)Del**2(Rho)) -0.2072974E+00 Diamond 0.2753293E+01 Metallicity 0.7057474E+01 Ellipticity 0.1320810E-01 Gb(Abramov) 0.3820310E+00 Vb(Abramov) -0.5567645E+00 Hb(Abramov) -0.1747336E+00 Ex_ueg -0.1027079E+00 Ec_ueg -0.1359482E-01 Delta_ex -0.9882403E-01 Delta_ec 0.1860334E-01 Delta_et -0.2571434E+00 Pxc 0.7554924E+01 Qxc -0.5312165E+01 3,-1 19 3 -1 3.505946 5.411067 10.199014 Rho 0.2454631E+00 |GRAD(Rho)| 0.1553076E-14 GRAD(Rho)x 0.6954615E-15 GRAD(Rho)y -0.6521476E-16 GRAD(Rho)z 0.1387128E-14 Laplacian 0.8760565E+00 (-1/4)Del**2(Rho)) -0.2190141E+00 Diamond 0.3196609E+01 Metallicity 0.7569339E+01 Ellipticity 0.1185780E-01 Gb(Abramov) 0.4223081E+00 Vb(Abramov) -0.6256021E+00 Hb(Abramov) -0.2032940E+00 Ex_ueg -0.1135098E+00 Ec_ueg -0.1481758E-01 Delta_ex -0.1065382E+00 Delta_ec 0.1934473E-01 Delta_et -0.2686963E+00 Pxc 0.7660482E+01 Qxc -0.5507352E+01 3,-1 20 3 -1 3.803062 6.040632 11.611833 Rho 0.1697158E+00 |GRAD(Rho)| 0.3717172E-15 GRAD(Rho)x -0.4750161E-17 GRAD(Rho)y 0.3205715E-15 GRAD(Rho)z -0.1881091E-15 Laplacian 0.7155420E+00 (-1/4)Del**2(Rho)) -0.1788855E+00 Diamond 0.1677777E+01 Metallicity 0.5010125E+01 Ellipticity 0.6988790E-02 Gb(Abramov) 0.2686301E+00 Vb(Abramov) -0.3583747E+00 Hb(Abramov) -0.8974461E-01 Ex_ueg -0.6939819E-01 Ec_ueg -0.9717336E-02 Delta_ex -0.7919586E-01 Delta_ec 0.1753451E-01 Delta_et -0.2369710E+00 Pxc 0.7141689E+01 Qxc -0.4516572E+01 3,-1 21 3 -1 5.343797 8.523353 12.757759 Rho 0.2282218E+00 |GRAD(Rho)| 0.3343519E-13 GRAD(Rho)x 0.2968188E-13 GRAD(Rho)y 0.1054963E-15 GRAD(Rho)z 0.1539114E-13 Laplacian 0.8317913E+00 (-1/4)Del**2(Rho)) -0.2079478E+00 Diamond 0.2770949E+01 Metallicity 0.7060912E+01 Ellipticity 0.1304357E-01 Gb(Abramov) 0.3833488E+00 Vb(Abramov) -0.5587497E+00 Hb(Abramov) -0.1754009E+00 Ex_ueg -0.1030057E+00 Ec_ueg -0.1362872E-01 Delta_ex -0.9920022E-01 Delta_ec 0.1866819E-01 Delta_et -0.2581418E+00 Pxc 0.7557987E+01 Qxc -0.5313864E+01 3,-1 22 3 -1 3.326747 4.434851 11.443846 Rho 0.1500894E+00 |GRAD(Rho)| 0.2147975E-11 GRAD(Rho)x -0.1096792E-11 GRAD(Rho)y -0.1650858E-11 GRAD(Rho)z 0.8279581E-12 Laplacian 0.6431431E+00 (-1/4)Del**2(Rho)) -0.1607858E+00 Diamond 0.1311784E+01 Metallicity 0.4541741E+01 Ellipticity 0.1139872E-01 Gb(Abramov) 0.2288984E+00 Vb(Abramov) -0.2970110E+00 Hb(Abramov) -0.6811263E-01 Ex_ueg -0.5890948E-01 Ec_ueg -0.8449238E-02 Delta_ex -0.6915249E-01 Delta_ec 0.1644927E-01 Delta_et -0.2192989E+00 Pxc 0.6972164E+01 Qxc -0.4203986E+01 3,-1 23 3 -1 2.803863 2.916520 12.048038 Rho 0.1522598E+00 |GRAD(Rho)| 0.2369832E-11 GRAD(Rho)x 0.1866184E-12 GRAD(Rho)y 0.2250802E-11 GRAD(Rho)z -0.7177524E-12 Laplacian 0.6530635E+00 (-1/4)Del**2(Rho)) -0.1632659E+00 Diamond 0.1355798E+01 Metallicity 0.4581066E+01 Ellipticity 0.1470251E-01 Gb(Abramov) 0.2334992E+00 Vb(Abramov) -0.3037326E+00 Hb(Abramov) -0.7023334E-01 Ex_ueg -0.6004803E-01 Ec_ueg -0.8588331E-02 Delta_ex -0.7047323E-01 Delta_ec 0.1665429E-01 Delta_et -0.2225033E+00 Pxc 0.6991816E+01 Qxc -0.4231536E+01 3,-1 24 3 -1 4.743079 4.971199 10.936874 Rho 0.2466649E+00 |GRAD(Rho)| 0.5572420E-13 GRAD(Rho)x 0.2948726E-13 GRAD(Rho)y -0.1365122E-13 GRAD(Rho)z 0.4526955E-13 Laplacian 0.8842601E+00 (-1/4)Del**2(Rho)) -0.2210650E+00 Diamond 0.3251893E+01 Metallicity 0.7560413E+01 Ellipticity 0.1112102E-01 Gb(Abramov) 0.4259338E+00 Vb(Abramov) -0.6308026E+00 Hb(Abramov) -0.2048688E+00 Ex_ueg -0.1142514E+00 Ec_ueg -0.1490106E-01 Delta_ex -0.1077059E+00 Delta_ec 0.1955530E-01 Delta_et -0.2719243E+00 Pxc 0.7667337E+01 Qxc -0.5507758E+01 3,-1 25 3 -1 2.398807 1.938349 13.232733 Rho 0.2483099E+00 |GRAD(Rho)| 0.2060244E-14 GRAD(Rho)x 0.8832453E-15 GRAD(Rho)y -0.2525005E-16 GRAD(Rho)z -0.1861141E-14 Laplacian 0.8901451E+00 (-1/4)Del**2(Rho)) -0.2225363E+00 Diamond 0.3300499E+01 Metallicity 0.7594091E+01 Ellipticity 0.1376784E-01 Gb(Abramov) 0.4300176E+00 Vb(Abramov) -0.6374990E+00 Hb(Abramov) -0.2074814E+00 Ex_ueg -0.1152685E+00 Ec_ueg -0.1501544E-01 Delta_ex -0.1086148E+00 Delta_ec 0.1965232E-01 Delta_et -0.2733551E+00 Pxc 0.7676660E+01 Qxc -0.5526819E+01 3,-1 26 3 -1 3.570215 1.550411 12.352270 Rho 0.2474485E+00 |GRAD(Rho)| 0.4646294E-15 GRAD(Rho)x 0.2765800E-15 GRAD(Rho)y -0.3438547E-15 GRAD(Rho)z 0.1454234E-15 Laplacian 0.8835496E+00 (-1/4)Del**2(Rho)) -0.2208874E+00 Diamond 0.3253697E+01 Metallicity 0.7606593E+01 Ellipticity 0.1506339E-01 Gb(Abramov) 0.4272917E+00 Vb(Abramov) -0.6336959E+00 Hb(Abramov) -0.2064043E+00 Ex_ueg -0.1147356E+00 Ec_ueg -0.1495552E-01 Delta_ex -0.1076677E+00 Delta_ec 0.1944794E-01 Delta_et -0.2701249E+00 Pxc 0.7671786E+01 Qxc -0.5536201E+01 3,-1 27 3 -1 0.895832 0.836415 11.413550 Rho 0.3295820E+00 |GRAD(Rho)| 0.1912782E-14 GRAD(Rho)x 0.8130305E-15 GRAD(Rho)y 0.1019253E-15 GRAD(Rho)z 0.1728389E-14 Laplacian -0.1760945E+01 (-1/4)Del**2(Rho)) 0.4402361E+00 Diamond 0.6342155E+01 Metallicity -0.6153752E+01 Ellipticity 0.2493028E-02 Gb(Abramov) 0.1580266E+00 Vb(Abramov) -0.7562892E+00 Hb(Abramov) -0.5982627E+00 Ex_ueg -0.1681395E+00 Ec_ueg -0.2085222E-01 Delta_ex 0.1775194E+00 Delta_ec 0.6122858E-01 Delta_et -0.1471915E+01 Pxc 0.8063386E+01 Qxc 0.2899289E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 26 25 23 15 19 24 20 22 16 18 21 17 27 1 1 1 1 2 2 2 2 3 3 3 3 13 6 7 12 13 4 5 8 12 8 9 10 11 14 1.732159 1.730684 1.898621 1.887014 1.735510 1.733405 1.858552 1.904218 1.961973 1.763674 1.762743 1.763872 0.981298 1.732228 1.730749 1.898806 1.888259 1.735567 1.733463 1.858767 1.904440 1.962114 1.763759 1.762830 1.763969 0.981524 21 21 23 23 21 21 22 23 23 22 23 23 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 W W W O O O O O O O O O O H 2.4533 2.4823 2.2518 -0.7805 -0.7770 -0.7686 -0.7681 -1.0373 -0.8720 -0.8706 -0.8687 -1.0329 -0.7591 0.3472 2.0880 2.0689 2.1024 1.9719 1.9726 1.9728 1.9729 1.9319 1.9571 1.9576 1.9575 1.9329 1.8884 0.5601 6.1104 6.1051 6.1799 4.7715 4.7668 4.7582 4.7571 5.0759 4.8823 4.8804 4.8786 5.0703 4.8375 0.0927 3.3228 3.3176 3.4405 0.0372 0.0375 0.0376 0.0381 0.0295 0.0325 0.0327 0.0325 0.0297 0.0332 0.0000 14.0255 14.0261 14.0255 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 W W W O O O O O O O O O O H 2.451087 2.447048 2.362756 -0.807842 -0.804938 -0.796689 -0.791681 -0.970312 -0.916256 -0.913963 -0.913840 -0.951464 -0.536901 0.142995 1.948588 1.963553 1.917993 -0.688605 -0.683399 -0.662559 -0.673170 -0.728162 -0.808801 -0.805796 -0.805626 -0.701854 -0.703781 0.431619 -0.617940 2.029166 2.118857 -0.717021 -0.676488 -0.026960 -0.019481 -0.832561 -0.850657 -0.864483 -0.852084 -0.026944 -0.134454 0.471049 -27.14167705 -41.13437214 -60.98196325 78.40603960 331.83466457 -220.60263754 -375.47817261 70.92965691 -577.79090091 -402.76432148 -91.1071 105.1079 -32.6924 -95.3715 -3.3101 -117.3732 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 0 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 Mar13-2024 20:48:03 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar13-2024 20:48:04 Nodes: 1 Procs: 1 Mar13-2024 20:48:05 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar13-2024 20:48:07 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -4.31185307 -4.31243534 -4.31267899 -4.31291412 -4.31304014 -4.31321715 -4.31336137 -4.31336461 -4.31338985 -4.31338411 -4.31339350 -4.31338212 -4.31336686 -4.31337297 -4.31337796 -4.31338561 GEOMETRY CONVERGED