ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 02:03:42 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 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 Mar18-2024 02:03:42 Nodes: 1 Procs: 1 Mar18-2024 02:03:43 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 02:03:43 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.03 138.34 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Mar18-2024 02:03:42 Nodes: 1 Procs: 1 Mar18-2024 02:03:43 Nodes: 1 Procs: 1 0 Mar18-2024 02:03:43 Nodes: 1 Procs: 1 Mar18-2024 02:06:01 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 02:06:02 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.82 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar18-2024 02:03:42 Nodes: 1 Procs: 1 Mar18-2024 02:03:43 Nodes: 1 Procs: 1 0 Mar18-2024 02:03:43 Nodes: 1 Procs: 1 Mar18-2024 02:06:01 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 02:06:02 Nodes: 1 Procs: 1 Mar18-2024 02:06:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 02:06:03 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 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 Mar18-2024 02:03:42 Nodes: 1 Procs: 1 Mar18-2024 02:03:43 Nodes: 1 Procs: 1 0 Mar18-2024 02:03:43 Nodes: 1 Procs: 1 Mar18-2024 02:06:01 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 02:06:02 Nodes: 1 Procs: 1 Mar18-2024 02:06:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 02:06:03 Nodes: 1 Procs: 1 Mar18-2024 02:06:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 02:06:06 Hydrogen (TZP) 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) 0.46 0.02 0.65 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 Mar18-2024 02:03:42 Nodes: 1 Procs: 1 Mar18-2024 02:03:43 Nodes: 1 Procs: 1 0 Mar18-2024 02:03:43 Nodes: 1 Procs: 1 Mar18-2024 02:06:01 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 02:06:02 Nodes: 1 Procs: 1 Mar18-2024 02:06:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 02:06:03 Nodes: 1 Procs: 1 Mar18-2024 02:06:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar18-2024 02:06:06 Nodes: 1 Procs: 1 Mar18-2024 02:06:06 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar18-2024 02:06:07 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 702.5859610000003 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298.150000 7764.9475 8990.1588 9927.5848 1 NOSYM 298.15 45.543 34.893 72.320 152.755 0.889 0.889 46.000 47.777 2.981 2.981 63.841 69.803 702.5859610000003 AuxInfo=1/0/N:4;17,13,15,16,14;1;2;5;7;8;9;10;11;12;3;6/E:;(2,3,4);;;;;;;;;;;/CRV:;2-1,3.1,4.1,5.4;;;;;;;;;;;/rA:18nOOWMoOWO1O1O1O1O1O1OP4O1O1OH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s6;s13;s14;s14;s14;s17;/rC:-1.9051,.1849,-1.3813;1.105,1.5426,-1.4885;-.7685,1.7095,-1.0763;-1.069,-1.5692,-1.1083;.837,-1.7763,-1.4606;1.905,-.1982,-1.1501;-1.631,-2.4597,.2552;2.9387,-.2881,-2.5529;2.9942,-.2773,.1971;-1.2842,2.7313,-2.391;-1.0791,2.6531,.3619;-1.7216,-2.3981,-2.4861;.0625,-.0225,.2159;-.08,-.0291,1.9125;.7994,-1.1167,2.4683;-1.5546,.0404,2.228;.6436,1.4111,2.2573;.0741,2.1107,1.8537;/R:/0/N:4,7,12,17,15,16,10,11,8,9,1,5,13,2,14,3,6/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.1,3.1,5.1,6.1,7.1,8.1,9.1,10.1,15.4 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 -7.611 -7.364 -7.346 -7.239 -7.123 -7.024 -6.895 -6.543 -6.048 -5.723 -3.721 -3.480 -2.816 -2.753 -2.420 -2.303 -2.016 -1.563 -1.164 -1.141 A A A A A A A A A A A A A A A A A A A A 0.00000000022351 0.00021542915400 0.00013616812530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 42 15 1 -1.905122 0.184914 -1.381286 1.105049 1.542553 -1.488459 0.836970 -1.776320 -1.460630 -1.631043 -2.459743 0.255241 2.938747 -0.288119 -2.552877 2.994218 -0.277254 0.197060 -1.284202 2.731285 -2.391047 -1.079110 2.653123 0.361852 -1.721572 -2.398081 -2.486090 0.062489 -0.022531 0.215895 0.799428 -1.116717 2.468345 -1.554559 0.040408 2.228007 0.643633 1.411075 2.257282 -0.768522 1.709468 -1.076294 1.904985 -0.198220 -1.150135 -1.069046 -1.569215 -1.108338 -0.080036 -0.029127 1.912520 0.074094 2.110702 1.853655 1 3 -3 -1.905122 0.184914 -1.381286 Rho 0.3190131E+03 3,-3 2 3 -3 1.105049 1.542553 -1.488459 Rho 0.3189536E+03 3,-3 3 3 -3 0.836970 -1.776320 -1.460630 Rho 0.3190102E+03 3,-3 4 3 -3 -1.631043 -2.459743 0.255241 Rho 0.3195134E+03 3,-3 5 3 -3 2.938747 -0.288119 -2.552877 Rho 0.3193223E+03 3,-3 6 3 -3 2.994218 -0.277254 0.197060 Rho 0.3193592E+03 3,-3 7 3 -3 -1.284202 2.731285 -2.391047 Rho 0.3193293E+03 3,-3 8 3 -3 -1.079110 2.653123 0.361852 Rho 0.3193049E+03 3,-3 9 3 -3 -1.721572 -2.398081 -2.486090 Rho 0.3194671E+03 3,-3 10 3 -3 0.062489 -0.022531 0.215895 Rho 0.3187667E+03 3,-3 11 3 -3 0.799428 -1.116717 2.468345 Rho 0.3189397E+03 3,-3 12 3 -3 -1.554559 0.040408 2.228007 Rho 0.3189489E+03 3,-3 13 3 -3 0.643633 1.411075 2.257282 Rho 0.3187208E+03 3,-3 14 3 -3 -0.768522 1.709468 -1.076294 Rho 0.4361415E+07 3,-3 15 3 -3 1.904985 -0.198220 -1.150135 Rho 0.4361415E+07 3,-3 16 3 -3 -1.069046 -1.569215 -1.108338 Rho 0.1240645E+06 3,-3 17 3 -3 -0.080036 -0.029127 1.912520 Rho 0.2439751E+04 3,-3 18 3 -3 0.074094 2.110702 1.853655 Rho 0.4555552E+00 3,-3 19 3 +1 0.296248 -0.883648 -0.679152 Rho 0.3212359E-01 |GRAD(Rho)| 0.4327838E-16 GRAD(Rho)x 0.8426070E-17 GRAD(Rho)y -0.1341537E-16 GRAD(Rho)z -0.4027465E-16 Laplacian 0.1244848E+00 (-1/4)Del**2(Rho)) -0.3112121E-01 Diamond 0.2024566E-01 Metallicity 0.1796953E+01 Ellipticity -0.3432210E+01 Gb(Abramov) 0.3006803E-01 Vb(Abramov) -0.2901485E-01 Hb(Abramov) 0.1053177E-02 Ex_ueg -0.7541952E-02 Ec_ueg -0.1453656E-02 Delta_ex -0.8068768E-02 Delta_ec 0.1730158E-02 Delta_et -0.1622709E-01 Pxc 0.5188266E+01 Qxc -0.4663601E+01 3,+1 20 3 +1 -0.862630 -0.074260 -0.648804 Rho 0.3236519E-01 |GRAD(Rho)| 0.7709527E-13 GRAD(Rho)x 0.2307752E-14 GRAD(Rho)y 0.7474622E-13 GRAD(Rho)z -0.1874453E-13 Laplacian 0.1247546E+00 (-1/4)Del**2(Rho)) -0.3118864E-01 Diamond 0.2040330E-01 Metallicity 0.1815600E+01 Ellipticity -0.3390080E+01 Gb(Abramov) 0.3023011E-01 Vb(Abramov) -0.2927158E-01 Hb(Abramov) 0.9585295E-03 Ex_ueg -0.7617677E-02 Ec_ueg -0.1466239E-02 Delta_ex -0.8095605E-02 Delta_ec 0.1720450E-02 Delta_et -0.1616192E-01 Pxc 0.5195385E+01 Qxc -0.4705516E+01 3,+1 21 3 -1 -0.682688 0.002861 2.037213 Rho 0.2238478E+00 |GRAD(Rho)| 0.2286737E-15 GRAD(Rho)x 0.2262555E-15 GRAD(Rho)y -0.9964904E-17 GRAD(Rho)z -0.3163534E-16 Laplacian 0.9766485E+00 (-1/4)Del**2(Rho)) -0.2441621E+00 Diamond 0.3293683E+01 Metallicity 0.5822772E+01 Ellipticity 0.1412654E-01 Gb(Abramov) 0.3997248E+00 Vb(Abramov) -0.5552875E+00 Hb(Abramov) -0.1555627E+00 Ex_ueg -0.1003819E+00 Ec_ueg -0.1332971E-01 Delta_ex -0.1165649E+00 Delta_ec 0.2324162E-01 Delta_et -0.3259104E+00 Pxc 0.7530691E+01 Qxc -0.5015352E+01 3,-1 22 3 -1 -0.022194 -0.025045 1.231287 Rho 0.1456691E+00 |GRAD(Rho)| 0.3889606E-15 GRAD(Rho)x 0.3862223E-17 GRAD(Rho)y -0.2731927E-17 GRAD(Rho)z 0.3889318E-15 Laplacian 0.2688432E+00 (-1/4)Del**2(Rho)) -0.6721081E-01 Diamond 0.5811315E+00 Metallicity 0.1033697E+02 Ellipticity 0.1635062E-01 Gb(Abramov) 0.1605999E+00 Vb(Abramov) -0.2539889E+00 Hb(Abramov) -0.9338905E-01 Ex_ueg -0.5660763E-01 Ec_ueg -0.8166853E-02 Delta_ex -0.2923580E-01 Delta_ec 0.7890872E-02 Delta_et -0.1068625E+00 Pxc 0.6931389E+01 Qxc -0.3705015E+01 3,-1 23 3 -1 -0.062074 -1.661772 -1.282189 Rho 0.1323561E+00 |GRAD(Rho)| 0.1891135E-13 GRAD(Rho)x -0.2389880E-14 GRAD(Rho)y -0.1389075E-13 GRAD(Rho)z -0.1260852E-13 Laplacian 0.5003891E+00 (-1/4)Del**2(Rho)) -0.1250973E+00 Diamond 0.8681183E+00 Metallicity 0.4733820E+01 Ellipticity 0.5432803E-01 Gb(Abramov) 0.1820962E+00 Vb(Abramov) -0.2390951E+00 Hb(Abramov) -0.5699891E-01 Ex_ueg -0.4981692E-01 Ec_ueg -0.7323806E-02 Delta_ex -0.5207100E-01 Delta_ec 0.1299760E-01 Delta_et -0.1696399E+00 Pxc 0.6802054E+01 Qxc -0.4006201E+01 3,-1 24 3 -1 1.325343 -1.030589 -1.304298 Rho 0.1472881E+00 |GRAD(Rho)| 0.5843624E-15 GRAD(Rho)x -0.2458293E-15 GRAD(Rho)y -0.5154839E-15 GRAD(Rho)z 0.1237888E-15 Laplacian 0.5621942E+00 (-1/4)Del**2(Rho)) -0.1405486E+00 Diamond 0.1118848E+01 Metallicity 0.5035078E+01 Ellipticity 0.5390042E-01 Gb(Abramov) 0.2116445E+00 Vb(Abramov) -0.2827405E+00 Hb(Abramov) -0.7109596E-01 Ex_ueg -0.5744804E-01 Ec_ueg -0.8270139E-02 Delta_ex -0.6014797E-01 Delta_ec 0.1440635E-01 Delta_et -0.1914596E+00 Pxc 0.6946442E+01 Qxc -0.4175100E+01 3,-1 25 3 -1 -0.488484 -0.772060 -0.418602 Rho 0.5529599E-01 |GRAD(Rho)| 0.8916312E-15 GRAD(Rho)x 0.4000405E-15 GRAD(Rho)y 0.5874021E-15 GRAD(Rho)z 0.5384538E-15 Laplacian 0.2134306E+00 (-1/4)Del**2(Rho)) -0.5335765E-01 Diamond 0.1217739E+00 Metallicity 0.2591269E+01 Ellipticity 0.1306693E-01 Gb(Abramov) 0.5861577E-01 Vb(Abramov) -0.6387389E-01 Hb(Abramov) -0.5258121E-02 Ex_ueg -0.1555882E-01 Ec_ueg -0.2709642E-02 Delta_ex -0.1793443E-01 Delta_ec 0.6200494E-02 Delta_et -0.6705223E-01 Pxc 0.5742019E+01 Qxc -0.2892420E+01 3,-1 26 3 -1 0.283358 -0.471869 2.136318 Rho 0.2258808E+00 |GRAD(Rho)| 0.5018469E-15 GRAD(Rho)x 0.1445493E-15 GRAD(Rho)y -0.4350885E-15 GRAD(Rho)z 0.2040925E-15 Laplacian 0.9973164E+00 (-1/4)Del**2(Rho)) -0.2493291E+00 Diamond 0.3420521E+01 Metallicity 0.5788675E+01 Ellipticity 0.2653937E-01 Gb(Abramov) 0.4067669E+00 Vb(Abramov) -0.5642047E+00 Hb(Abramov) -0.1574378E+00 Ex_ueg -0.1015993E+00 Ec_ueg -0.1346856E-01 Delta_ex -0.1194260E+00 Delta_ec 0.2388333E-01 Delta_et -0.3359395E+00 Pxc 0.7543446E+01 Qxc -0.5000391E+01 3,-1 27 3 -1 0.954654 -0.106716 -0.429759 Rho 0.6107897E-01 |GRAD(Rho)| 0.3176000E-16 GRAD(Rho)x 0.2007976E-16 GRAD(Rho)y -0.3934362E-17 GRAD(Rho)z 0.2429036E-16 Laplacian 0.2370130E+00 (-1/4)Del**2(Rho)) -0.5925325E-01 Diamond 0.1525661E+00 Metallicity 0.2754189E+01 Ellipticity 0.8094209E-02 Gb(Abramov) 0.6670128E-01 Vb(Abramov) -0.7414931E-01 Hb(Abramov) -0.7448029E-02 Ex_ueg -0.1776536E-01 Ec_ueg -0.3035857E-02 Delta_ex -0.2035488E-01 Delta_ec 0.6747543E-02 Delta_et -0.7475916E-01 Pxc 0.5851843E+01 Qxc -0.3016636E+01 3,-1 28 3 -1 0.197878 0.557100 2.037173 Rho 0.1688683E+00 |GRAD(Rho)| 0.2992958E-13 GRAD(Rho)x -0.1182715E-13 GRAD(Rho)y -0.2696146E-13 GRAD(Rho)z -0.5383116E-14 Laplacian 0.3833269E+00 (-1/4)Del**2(Rho)) -0.9583172E-01 Diamond 0.1040911E+01 Metallicity 0.9274504E+01 Ellipticity 0.6834181E-01 Gb(Abramov) 0.2120198E+00 Vb(Abramov) -0.3282078E+00 Hb(Abramov) -0.1161880E+00 Ex_ueg -0.6893649E-01 Ec_ueg -0.9662103E-02 Delta_ex -0.4362788E-01 Delta_ec 0.1164542E-01 Delta_et -0.1634305E+00 Pxc 0.7134729E+01 Qxc -0.3746356E+01 3,-1 29 3 +1 0.550495 0.697843 -0.683595 Rho 0.3341657E-01 |GRAD(Rho)| 0.1099782E-15 GRAD(Rho)x 0.7767154E-16 GRAD(Rho)y -0.5506001E-17 GRAD(Rho)z -0.7766608E-16 Laplacian 0.1303143E+00 (-1/4)Del**2(Rho)) -0.3257857E-01 Diamond 0.2309157E-01 Metallicity 0.1833261E+01 Ellipticity -0.4407298E+01 Gb(Abramov) 0.3167322E-01 Vb(Abramov) -0.3076787E-01 Hb(Abramov) 0.9053537E-03 Ex_ueg -0.7949399E-02 Ec_ueg -0.1521147E-02 Delta_ex -0.8592172E-02 Delta_ec 0.1904278E-02 Delta_et -0.1800973E-01 Pxc 0.5225923E+01 Qxc -0.4512036E+01 3,+1 30 3 -1 2.463329 -0.246666 -1.908509 Rho 0.2387094E+00 |GRAD(Rho)| 0.3937463E-12 GRAD(Rho)x -0.2375482E-12 GRAD(Rho)y 0.1596529E-13 GRAD(Rho)z 0.3136114E-12 Laplacian 0.9073969E+00 (-1/4)Del**2(Rho)) -0.2268492E+00 Diamond 0.3143971E+01 Metallicity 0.6975870E+01 Ellipticity 0.2814412E-01 Gb(Abramov) 0.4149779E+00 Vb(Abramov) -0.6031067E+00 Hb(Abramov) -0.1881287E+00 Ex_ueg -0.1093648E+00 Ec_ueg -0.1434994E-01 Delta_ex -0.1092393E+00 Delta_ec 0.1965149E-01 Delta_et -0.2702893E+00 Pxc 0.7621274E+01 Qxc -0.5558832E+01 3,-1 31 3 -1 2.497091 -0.241334 -0.419867 Rho 0.2467159E+00 |GRAD(Rho)| 0.9834416E-15 GRAD(Rho)x 0.2526191E-15 GRAD(Rho)y -0.2971392E-16 GRAD(Rho)z 0.9499779E-15 Laplacian 0.8735719E+00 (-1/4)Del**2(Rho)) -0.2183930E+00 Diamond 0.3217520E+01 Metallicity 0.7655549E+01 Ellipticity 0.2884318E-02 Gb(Abramov) 0.4242483E+00 Vb(Abramov) -0.6301037E+00 Hb(Abramov) -0.2058554E+00 Ex_ueg -0.1142829E+00 Ec_ueg -0.1490460E-01 Delta_ex -0.1064310E+00 Delta_ec 0.1935561E-01 Delta_et -0.2693207E+00 Pxc 0.7667626E+01 Qxc -0.5498715E+01 3,-1 32 3 -1 -0.342319 0.814974 -0.396897 Rho 0.6002232E-01 |GRAD(Rho)| 0.6661832E-16 GRAD(Rho)x -0.1712489E-16 GRAD(Rho)y 0.5105406E-16 GRAD(Rho)z -0.3922017E-16 Laplacian 0.2282652E+00 (-1/4)Del**2(Rho)) -0.5706629E-01 Diamond 0.1423558E+00 Metallicity 0.2777760E+01 Ellipticity 0.1496338E-01 Gb(Abramov) 0.6446361E-01 Vb(Abramov) -0.7186092E-01 Hb(Abramov) -0.7397316E-02 Ex_ueg -0.1735676E-01 Ec_ueg -0.2975932E-02 Delta_ex -0.1947750E-01 Delta_ec 0.6431144E-02 Delta_et -0.7091224E-01 Pxc 0.5832379E+01 Qxc -0.3028622E+01 3,-1 33 3 -1 -1.047247 2.261523 -1.787110 Rho 0.2397708E+00 |GRAD(Rho)| 0.4632476E-15 GRAD(Rho)x 0.1133804E-15 GRAD(Rho)y 0.4422461E-15 GRAD(Rho)z 0.7849624E-16 Laplacian 0.9105887E+00 (-1/4)Del**2(Rho)) -0.2276472E+00 Diamond 0.3169811E+01 Metallicity 0.7003010E+01 Ellipticity 0.2379266E-01 Gb(Abramov) 0.4174674E+00 Vb(Abramov) -0.6072875E+00 Hb(Abramov) -0.1898202E+00 Ex_ueg -0.1100137E+00 Ec_ueg -0.1442327E-01 Delta_ex -0.1097398E+00 Delta_ec 0.1967431E-01 Delta_et -0.2705429E+00 Pxc 0.7627514E+01 Qxc -0.5577820E+01 3,-1 34 3 -1 -0.936090 2.220005 -0.296678 Rho 0.2380073E+00 |GRAD(Rho)| 0.9140905E-12 GRAD(Rho)x 0.1680523E-12 GRAD(Rho)y -0.4975422E-12 GRAD(Rho)z -0.7481789E-12 Laplacian 0.8496163E+00 (-1/4)Del**2(Rho)) -0.2124041E+00 Diamond 0.2992899E+01 Metallicity 0.7413798E+01 Ellipticity 0.8791520E-02 Gb(Abramov) 0.4040562E+00 Vb(Abramov) -0.5957083E+00 Hb(Abramov) -0.1916521E+00 Ex_ueg -0.1089362E+00 Ec_ueg -0.1430147E-01 Delta_ex -0.1025249E+00 Delta_ec 0.1898858E-01 Delta_et -0.2637059E+00 Pxc 0.7617129E+01 Qxc -0.5399291E+01 3,-1 35 3 +1 -0.263579 1.418528 0.889218 Rho 0.1107707E-01 |GRAD(Rho)| 0.1194361E-16 GRAD(Rho)x 0.2276825E-17 GRAD(Rho)y -0.1143833E-16 GRAD(Rho)z 0.2574980E-17 Laplacian 0.4771786E-01 (-1/4)Del**2(Rho)) -0.1192946E-01 Diamond 0.1541797E-02 Metallicity 0.7948905E+00 Ellipticity -0.1282041E+01 Gb(Abramov) 0.9533412E-02 Vb(Abramov) -0.7137361E-02 Hb(Abramov) 0.2396052E-02 Ex_ueg -0.1823693E-02 Ec_ueg -0.4171329E-03 Delta_ex -0.2241517E-02 Delta_ec 0.5208527E-03 Delta_et -0.3908335E-02 Pxc 0.4371972E+01 Qxc -0.4303554E+01 3,+1 36 3 -1 -0.324911 2.235627 1.279168 Rho 0.2448780E-01 |GRAD(Rho)| 0.1972020E-16 GRAD(Rho)x -0.8915966E-17 GRAD(Rho)y 0.1040301E-16 GRAD(Rho)z 0.1418342E-16 Laplacian 0.8516274E-01 (-1/4)Del**2(Rho)) -0.2129068E-01 Diamond 0.2338489E-01 Metallicity 0.1670885E+01 Ellipticity 0.7874211E-01 Gb(Abramov) 0.2012284E-01 Vb(Abramov) -0.1895499E-01 Hb(Abramov) 0.1167846E-02 Ex_ueg -0.5251921E-02 Ec_ueg -0.1062961E-02 Delta_ex -0.6669673E-02 Delta_ec 0.3948645E-02 Delta_et -0.3406230E-01 Pxc 0.4940843E+01 Qxc -0.1689104E+01 3,-1 37 3 -1 1.466668 0.721280 -1.317802 Rho 0.1414123E+00 |GRAD(Rho)| 0.1054652E-11 GRAD(Rho)x -0.4519428E-12 GRAD(Rho)y 0.9371179E-12 GRAD(Rho)z -0.1727653E-12 Laplacian 0.5443839E+00 (-1/4)Del**2(Rho)) -0.1360960E+00 Diamond 0.1031572E+01 Metallicity 0.4858696E+01 Ellipticity 0.5088480E-01 Gb(Abramov) 0.2009388E+00 Vb(Abramov) -0.2657816E+00 Hb(Abramov) -0.6484283E-01 Ex_ueg -0.5441281E-01 Ec_ueg -0.7896062E-02 Delta_ex -0.5766479E-01 Delta_ec 0.1408742E-01 Delta_et -0.1860995E+00 Pxc 0.6891133E+01 Qxc -0.4093354E+01 3,-1 38 3 -1 -1.417590 -2.011381 -1.845305 Rho 0.2282870E+00 |GRAD(Rho)| 0.2414054E-15 GRAD(Rho)x -0.1680784E-15 GRAD(Rho)y 0.1576430E-15 GRAD(Rho)z 0.7193681E-16 Laplacian 0.8572257E+00 (-1/4)Del**2(Rho)) -0.2143064E+00 Diamond 0.2828654E+01 Metallicity 0.6854669E+01 Ellipticity 0.2534167E-01 Gb(Abramov) 0.3877042E+00 Vb(Abramov) -0.5611020E+00 Hb(Abramov) -0.1733978E+00 Ex_ueg -0.1030449E+00 Ec_ueg -0.1363318E-01 Delta_ex -0.1020818E+00 Delta_ec 0.1895292E-01 Delta_et -0.2609055E+00 Pxc 0.7558389E+01 Qxc -0.5386070E+01 3,-1 39 3 -1 -1.371305 -2.047638 -0.377487 Rho 0.2370612E+00 |GRAD(Rho)| 0.1241350E-15 GRAD(Rho)x -0.5971243E-16 GRAD(Rho)y 0.3903128E-16 GRAD(Rho)z -0.1015897E-15 Laplacian 0.8203055E+00 (-1/4)Del**2(Rho)) -0.2050764E+00 Diamond 0.2911424E+01 Metallicity 0.7627902E+01 Ellipticity 0.8887907E-02 Gb(Abramov) 0.3974347E+00 Vb(Abramov) -0.5897930E+00 Hb(Abramov) -0.1923583E+00 Ex_ueg -0.1083592E+00 Ec_ueg -0.1423620E-01 Delta_ex -0.9907786E-01 Delta_ec 0.1869883E-01 Delta_et -0.2611210E+00 Pxc 0.7611525E+01 Qxc -0.5298613E+01 3,-1 40 3 -1 -1.494332 -0.638217 -1.240052 Rho 0.1283320E+00 |GRAD(Rho)| 0.1025993E-13 GRAD(Rho)x 0.3446428E-14 GRAD(Rho)y -0.9655959E-14 GRAD(Rho)z 0.3882579E-15 Laplacian 0.4843672E+00 (-1/4)Del**2(Rho)) -0.1210918E+00 Diamond 0.8090598E+00 Metallicity 0.4645118E+01 Ellipticity 0.5482553E-01 Gb(Abramov) 0.1744755E+00 Vb(Abramov) -0.2278592E+00 Hb(Abramov) -0.5338369E-01 Ex_ueg -0.4780776E-01 Ec_ueg -0.7071243E-02 Delta_ex -0.5002117E-01 Delta_ec 0.1266049E-01 Delta_et -0.1643971E+00 Pxc 0.6760871E+01 Qxc -0.3950966E+01 3,-1 41 3 -1 0.228294 1.606058 -1.284553 Rho 0.1488730E+00 |GRAD(Rho)| 0.2244177E-15 GRAD(Rho)x -0.1852902E-15 GRAD(Rho)y -0.1936317E-16 GRAD(Rho)z -0.1251237E-15 Laplacian 0.5690672E+00 (-1/4)Del**2(Rho)) -0.1422668E+00 Diamond 0.1149525E+01 Metallicity 0.5063797E+01 Ellipticity 0.5161587E-01 Gb(Abramov) 0.2149129E+00 Vb(Abramov) -0.2875590E+00 Hb(Abramov) -0.7264611E-01 Ex_ueg -0.5827377E-01 Ec_ueg -0.8371411E-02 Delta_ex -0.6106684E-01 Delta_ec 0.1458612E-01 Delta_et -0.1942405E+00 Pxc 0.6961045E+01 Qxc -0.4186640E+01 3,-1 42 3 -1 0.199845 1.951370 1.943957 Rho 0.3287937E+00 |GRAD(Rho)| 0.4932312E-15 GRAD(Rho)x 0.1376996E-15 GRAD(Rho)y -0.3403628E-15 GRAD(Rho)z 0.3293463E-15 Laplacian -0.1696178E+01 (-1/4)Del**2(Rho)) 0.4240444E+00 Diamond 0.6087675E+01 Metallicity -0.6363279E+01 Ellipticity 0.1311518E-01 Gb(Abramov) 0.1670226E+00 Vb(Abramov) -0.7580896E+00 Hb(Abramov) -0.5910670E+00 Ex_ueg -0.1676035E+00 Ec_ueg -0.2079384E-01 Delta_ex 0.1708430E+00 Delta_ec 0.5895316E-01 Delta_et -0.1415912E+01 Pxc 0.8060247E+01 Qxc 0.2897944E+01 3,-1 43 3 -1 -1.362557 0.889412 -1.228019 Rho 0.1493624E+00 |GRAD(Rho)| 0.1231322E-14 GRAD(Rho)x 0.1200469E-14 GRAD(Rho)y 0.2357056E-15 GRAD(Rho)z 0.1395368E-15 Laplacian 0.5675077E+00 (-1/4)Del**2(Rho)) -0.1418769E+00 Diamond 0.1148443E+01 Metallicity 0.5105561E+01 Ellipticity 0.5631466E-01 Gb(Abramov) 0.2153115E+00 Vb(Abramov) -0.2887460E+00 Hb(Abramov) -0.7343456E-01 Ex_ueg -0.5852930E-01 Ec_ueg -0.8402709E-02 Delta_ex -0.6092386E-01 Delta_ec 0.1449037E-01 Delta_et -0.1929554E+00 Pxc 0.6965527E+01 Qxc -0.4204438E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 40 41 37 33 34 32 23 39 38 25 24 30 31 27 36 22 26 21 28 42 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 11 13 14 14 14 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 18 14 15 16 17 18 1.925914 1.962268 1.925620 1.945418 1.743161 1.747917 2.315201 1.949332 1.722855 1.735226 2.329420 1.930664 1.744830 1.734246 2.300369 1.962034 1.702613 1.505075 1.509499 1.648254 0.988315 1.926426 1.962952 1.926153 1.945974 1.743166 1.747972 2.315916 1.949987 1.722928 1.735236 2.330188 1.931156 1.744837 1.734303 2.301389 1.988671 1.702623 1.505186 1.509619 1.648900 0.988480 23 23 23 23 21 21 27 23 21 21 27 23 21 21 27 26 22 19 19 20 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O W Mo O W O O O O O O O P O O O H -0.9439 -0.9678 2.3749 2.2106 -0.9429 2.3565 -0.6874 -0.7740 -0.7642 -0.7733 -0.8137 -0.6933 -1.1222 1.7964 -0.9138 -0.9020 -0.7586 0.3187 1.9488 1.9476 2.1112 1.9931 1.9490 2.1118 1.9833 1.9638 1.9683 1.9649 1.9682 1.9768 1.8918 2.6737 1.9056 1.9019 1.8649 0.5569 4.9619 4.9837 6.1213 6.1114 4.9602 6.1196 4.6687 4.7753 4.7590 4.7730 4.8087 4.6839 5.1933 7.7191 4.9706 4.9626 4.8513 0.1244 0.0332 0.0365 3.3659 3.6850 0.0337 3.3854 0.0354 0.0350 0.0369 0.0353 0.0367 0.0326 0.0371 0.8107 0.0375 0.0375 0.0424 0.0000 0.0000 0.0000 14.0267 0.0000 0.0000 14.0267 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 16 17 18 O O W Mo O W O O O O O O O P O O O H -1.058171 -0.932349 2.412807 3.079183 -1.060742 2.410648 -0.976715 -0.822527 -0.810731 -0.818027 -0.793057 -0.978093 -1.119759 1.968490 -0.985339 -0.992841 -0.590106 0.067330 -0.858036 -0.753970 1.910242 2.311644 -0.861365 1.924639 -0.727004 -0.704580 -0.667477 -0.692840 -0.665876 -0.750461 -0.819582 1.600878 -0.914319 -0.943098 -0.734772 0.345978 -0.881050 -0.796761 1.943825 2.318904 -0.904278 1.941658 -0.706240 -0.701976 -0.630963 -0.693450 -0.695901 -0.736288 -0.777872 1.439350 -0.880031 -0.904438 -0.801948 0.467459 -0.32025206 2.06615000 -4.77373118 5.21153016 2.03666855 3.50325949 2.81021973 13.58221881 8.10527518 -15.61888736 -120.4659 129.3641 -20.6710 -129.2510 -7.2477 -148.2715 Mar18-2024 02:03:42 Nodes: 1 Procs: 1 Mar18-2024 02:03:43 Nodes: 1 Procs: 1 0 Mar18-2024 02:03:43 Nodes: 1 Procs: 1 Mar18-2024 02:06:01 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar18-2024 02:06:02 Nodes: 1 Procs: 1 Mar18-2024 02:06:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar18-2024 02:06:03 Nodes: 1 Procs: 1 Mar18-2024 02:06:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar18-2024 02:06:06 Nodes: 1 Procs: 1 Mar18-2024 02:06:06 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar18-2024 02:06:07 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -5.07744829 -5.33917802 -5.21400679 -5.40372458 -5.44143474 -5.44778198 -5.44853429 -5.44870786 -5.44885025 -5.44888279 -5.44888557 -5.44888408 -5.44888521 -5.44888622 -5.44887869 GEOMETRY CONVERGED