ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 23:29:14 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.03 0.66 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 Mar26-2024 23:29:14 Nodes: 1 Procs: 1 Mar26-2024 23:29:14 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 23:29:15 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.03 0.81 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 Mar26-2024 23:29:14 Nodes: 1 Procs: 1 Mar26-2024 23:29:14 Nodes: 1 Procs: 1 0 Mar26-2024 23:29:15 Nodes: 1 Procs: 1 Mar26-2024 23:29:16 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 23:29:16 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.43 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 Mar26-2024 23:29:14 Nodes: 1 Procs: 1 Mar26-2024 23:29:14 Nodes: 1 Procs: 1 0 Mar26-2024 23:29:15 Nodes: 1 Procs: 1 Mar26-2024 23:29:16 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar26-2024 23:29:16 Nodes: 1 Procs: 1 Mar26-2024 23:29:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 23:29:19 Phosphorus (TZP, 1s 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) 0.43 0.05 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 Mar26-2024 23:29:14 Nodes: 1 Procs: 1 Mar26-2024 23:29:14 Nodes: 1 Procs: 1 0 Mar26-2024 23:29:15 Nodes: 1 Procs: 1 Mar26-2024 23:29:16 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar26-2024 23:29:16 Nodes: 1 Procs: 1 Mar26-2024 23:29:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar26-2024 23:29:19 Nodes: 1 Procs: 1 Mar26-2024 23:29:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 23:29:20 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 614.685961 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14.848822 2434.349021 238.204120 554.209614 370.717191 30.346888 56.751695 30.924929 106.390238 4.289839 80.299014 122.946792 3283.174093 1651.483323 1742.517699 24.284392 578.159490 27.090774 4140.729509 8263.867082 321.617939 153.724760 11.569999 77.011872 56.171235 908.879408 1216.100713 590.165088 73.383639 97.885631 456.882200 597.870324 8134.969574 7223.055193 426.489674 397.732087 5385.613250 1628.063351 1271.155009 223.358268 300.975445 1531.700068 1611.674945 4.166840 3.919419 0.162107 40.274347 4.385330 10.447215 11.440880 0.962699 1.885025 1.192044 4.339212 0.179636 3.840667 5.897294 165.318363 85.730160 90.709252 1.439834 39.878939 1.907200 294.782841 598.891052 26.914410 13.047071 1.006758 8.182990 6.048685 106.888348 146.354780 73.815386 9.664649 14.147408 67.685788 88.849433 1307.937579 1186.452566 92.670562 86.648967 1185.980571 375.105920 294.393692 51.937206 71.285500 434.991260 458.711243 1.000000 298.150000 7133.5017 8092.2415 8602.4346 1 NOSYM 298.15 45.150 34.562 74.896 154.608 0.889 0.889 38.390 40.168 2.981 2.981 62.790 68.751 614.685961 AuxInfo=1/0/N:3;6;15,16,17,14;1;2;5;7;8;9;10;11;12;13;4/E:;;(1,2,3);;;;;;;;;;;/CRV:;;1.1,2.1,3.1;;;;;;;;;;;/rA:17nOOMoWOMoO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0064,.1439,-1.3164;1.1408,1.6613,-1.2936;-.8048,1.6812,-1.045;-1.0523,-1.5334,-1.0543;.8557,-1.8098,-1.3338;1.866,-.1419,-1.0483;-1.7347,-2.5346,.1952;2.755,-.2044,-2.5538;3.0573,-.2506,.201;-1.1828,2.478,-2.5563;-1.33,2.7648,.1966;-1.5695,-2.2742,-2.5636;-.0083,-.0153,.1124;.0029,.0073,2.0289;.6472,-1.3475,2.3029;-1.4929,.1309,2.3011;.8569,1.2444,2.2841;/R:/0/N:3,6,10,11,8,9,7,12,2,1,5,13,4;15,16,17,14/E:(1,2)(3,4,5,6)(7,8)(10,11);(1,2,3)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,12.3;1.1,2.1,3.1 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 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 -6.830 -6.693 -6.626 -6.620 -6.551 -6.299 -6.282 -5.476 -5.475 -4.574 -3.267 -3.189 -2.777 -2.476 -2.289 -1.965 -1.950 -1.503 -1.103 -0.879 A A A A A A A A A A A A A A A A A A A A 0.00000000024587 0.00017521338649 0.00010198817681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 74 15 -2.006449 0.143942 -1.316396 1.140805 1.661320 -1.293644 0.855694 -1.809824 -1.333844 -1.734683 -2.534633 0.195171 2.754974 -0.204372 -2.553812 3.057289 -0.250635 0.200963 -1.182818 2.478018 -2.556260 -1.330009 2.764826 0.196649 -1.569528 -2.274238 -2.563602 -0.008331 -0.015283 0.112354 0.647196 -1.347514 2.302867 -1.492855 0.130877 2.301070 0.856870 1.244375 2.284071 -0.804817 1.681155 -1.044987 1.865974 -0.141860 -1.048251 -1.052296 -1.533404 -1.054349 0.002883 0.007349 2.028900 1 3 -3 -2.006449 0.143942 -1.316396 Rho 0.3190194E+03 3,-3 2 3 -3 1.140805 1.661320 -1.293644 Rho 0.3190750E+03 3,-3 3 3 -3 0.855694 -1.809824 -1.333844 Rho 0.3190170E+03 3,-3 4 3 -3 -1.734683 -2.534633 0.195171 Rho 0.3193216E+03 3,-3 5 3 -3 2.754974 -0.204372 -2.553812 Rho 0.3194094E+03 3,-3 6 3 -3 3.057289 -0.250635 0.200963 Rho 0.3194633E+03 3,-3 7 3 -3 -1.182818 2.478018 -2.556260 Rho 0.3194093E+03 3,-3 8 3 -3 -1.330009 2.764826 0.196649 Rho 0.3194636E+03 3,-3 9 3 -3 -1.569528 -2.274238 -2.563602 Rho 0.3192703E+03 3,-3 10 3 -3 -0.008331 -0.015283 0.112354 Rho 0.3189572E+03 3,-3 11 3 -3 0.647196 -1.347514 2.302867 Rho 0.3189279E+03 3,-3 12 3 -3 -1.492855 0.130877 2.301070 Rho 0.3189278E+03 3,-3 13 3 -3 0.856870 1.244375 2.284071 Rho 0.3189245E+03 3,-3 14 3 -3 -0.804817 1.681155 -1.044987 Rho 0.1240646E+06 3,-3 15 3 -3 1.865974 -0.141860 -1.048251 Rho 0.1240646E+06 3,-3 16 3 -3 -1.052296 -1.533404 -1.054349 Rho 0.4361415E+07 3,-3 17 3 -3 0.002883 0.007349 2.028900 Rho 0.2439887E+04 3,-3 18 3 -1 -1.329718 -1.930618 -1.871276 Rho 0.2299898E+00 |GRAD(Rho)| 0.6715296E-15 GRAD(Rho)x 0.2042366E-15 GRAD(Rho)y 0.3018961E-15 GRAD(Rho)z 0.5640020E-15 Laplacian 0.8850199E+00 (-1/4)Del**2(Rho)) -0.2212550E+00 Diamond 0.2936884E+01 Metallicity 0.6722141E+01 Ellipticity 0.3155047E-01 Gb(Abramov) 0.3953879E+00 Vb(Abramov) -0.5695207E+00 Hb(Abramov) -0.1741329E+00 Ex_ueg -0.1040710E+00 Ec_ueg -0.1374988E-01 Delta_ex -0.1055410E+00 Delta_ec 0.1942726E-01 Delta_et -0.2671011E+00 Pxc 0.7568866E+01 Qxc -0.5432624E+01 3,-1 19 3 -1 -1.422926 -2.077280 -0.377735 Rho 0.2422000E+00 |GRAD(Rho)| 0.2027523E-15 GRAD(Rho)x 0.4889752E-16 GRAD(Rho)y 0.3892286E-16 GRAD(Rho)z 0.1928796E-15 Laplacian 0.8622824E+00 (-1/4)Del**2(Rho)) -0.2155706E+00 Diamond 0.3099925E+01 Metallicity 0.7520622E+01 Ellipticity 0.2701057E-02 Gb(Abramov) 0.4139179E+00 Vb(Abramov) -0.6122652E+00 Hb(Abramov) -0.1983473E+00 Ex_ueg -0.1115023E+00 Ec_ueg -0.1459132E-01 Delta_ex -0.1045172E+00 Delta_ec 0.1915281E-01 Delta_et -0.2660754E+00 Pxc 0.7641685E+01 Qxc -0.5457019E+01 3,-1 20 3 +1 -0.927115 0.179222 -0.684971 Rho 0.3869748E-01 |GRAD(Rho)| 0.1290703E-14 GRAD(Rho)x 0.1741692E-15 GRAD(Rho)y 0.9541948E-15 GRAD(Rho)z -0.8515231E-15 Laplacian 0.1526198E+00 (-1/4)Del**2(Rho)) -0.3815495E-01 Diamond 0.3028725E-01 Metallicity 0.1998972E+01 Ellipticity -0.3314055E+01 Gb(Abramov) 0.3814842E-01 Vb(Abramov) -0.3814188E-01 Hb(Abramov) 0.6538693E-05 Ex_ueg -0.9667079E-02 Ec_ueg -0.1800368E-02 Delta_ex -0.1030954E-01 Delta_ec 0.1921848E-02 Delta_et -0.1868495E-01 Pxc 0.5369501E+01 Qxc -0.5364388E+01 3,+1 21 3 -1 -1.546871 -0.635744 -1.184489 Rho 0.1433033E+00 |GRAD(Rho)| 0.3215637E-14 GRAD(Rho)x 0.1449185E-14 GRAD(Rho)y -0.2841043E-14 GRAD(Rho)z 0.4106788E-15 Laplacian 0.5274885E+00 (-1/4)Del**2(Rho)) -0.1318721E+00 Diamond 0.1020845E+01 Metallicity 0.5126575E+01 Ellipticity 0.7019792E-01 Gb(Abramov) 0.2005902E+00 Vb(Abramov) -0.2693082E+00 Hb(Abramov) -0.6871802E-01 Ex_ueg -0.5538517E-01 Ec_ueg -0.8016219E-02 Delta_ex -0.5611156E-01 Delta_ec 0.1370449E-01 Delta_et -0.1816113E+00 Pxc 0.6909139E+01 Qxc -0.4094392E+01 3,-1 22 3 -1 0.894185 -0.076280 -0.446953 Rho 0.7470266E-01 |GRAD(Rho)| 0.1295054E-13 GRAD(Rho)x -0.1114166E-13 GRAD(Rho)y 0.6974286E-15 GRAD(Rho)z 0.6564570E-14 Laplacian 0.2767417E+00 (-1/4)Del**2(Rho)) -0.6918544E-01 Diamond 0.2329831E+00 Metallicity 0.3299377E+01 Ellipticity 0.2857824E-01 Gb(Abramov) 0.8416843E-01 Vb(Abramov) -0.9915142E-01 Hb(Abramov) -0.1498299E-01 Ex_ueg -0.2323627E-01 Ec_ueg -0.3820126E-02 Delta_ex -0.2500816E-01 Delta_ec 0.7807358E-02 Delta_et -0.9080030E-01 Pxc 0.6082593E+01 Qxc -0.3203153E+01 3,-1 23 3 -1 0.351388 0.512166 2.127174 Rho 0.2157026E+00 |GRAD(Rho)| 0.9261398E-16 GRAD(Rho)x 0.4975101E-16 GRAD(Rho)y 0.7359980E-16 GRAD(Rho)z 0.2617739E-16 Laplacian 0.8959497E+00 (-1/4)Del**2(Rho)) -0.2239874E+00 Diamond 0.2899606E+01 Metallicity 0.5966990E+01 Ellipticity 0.6914329E-01 Gb(Abramov) 0.3720801E+00 Vb(Abramov) -0.5201727E+00 Hb(Abramov) -0.1480926E+00 Ex_ueg -0.9554156E-01 Ec_ueg -0.1277570E-01 Delta_ex -0.1059829E+00 Delta_ec 0.2164869E-01 Delta_et -0.3030966E+00 Pxc 0.7478381E+01 Qxc -0.4895580E+01 3,-1 24 3 +1 0.536242 0.766631 -0.668338 Rho 0.3743592E-01 |GRAD(Rho)| 0.2487993E-14 GRAD(Rho)x 0.6923482E-15 GRAD(Rho)y -0.3053381E-15 GRAD(Rho)z -0.2370133E-14 Laplacian 0.1483675E+00 (-1/4)Del**2(Rho)) -0.3709188E-01 Diamond 0.3063935E-01 Metallicity 0.1945756E+01 Ellipticity -0.5465743E+01 Gb(Abramov) 0.3675655E-01 Vb(Abramov) -0.3642121E-01 Hb(Abramov) 0.3353324E-03 Ex_ueg -0.9249176E-02 Ec_ueg -0.1733165E-02 Delta_ex -0.1008831E-01 Delta_ec 0.2153666E-02 Delta_et -0.2085968E-01 Pxc 0.5336580E+01 Qxc -0.4684249E+01 3,+1 25 3 -1 1.469654 0.801763 -1.168162 Rho 0.1316172E+00 |GRAD(Rho)| 0.1015496E-14 GRAD(Rho)x 0.3196973E-15 GRAD(Rho)y -0.9575674E-15 GRAD(Rho)z 0.1099601E-15 Laplacian 0.4752658E+00 (-1/4)Del**2(Rho)) -0.1188165E+00 Diamond 0.8248087E+00 Metallicity 0.4937772E+01 Ellipticity 0.7163670E-01 Gb(Abramov) 0.1769924E+00 Vb(Abramov) -0.2351684E+00 Hb(Abramov) -0.5817595E-01 Ex_ueg -0.4944647E-01 Ec_ueg -0.7277353E-02 Delta_ex -0.4945852E-01 Delta_ec 0.1248453E-01 Delta_et -0.1630341E+00 Pxc 0.6794569E+01 Qxc -0.3961583E+01 3,-1 26 3 -1 -0.509405 -0.743691 -0.442089 Rho 0.8305740E-01 |GRAD(Rho)| 0.1258395E-15 GRAD(Rho)x -0.3770991E-16 GRAD(Rho)y -0.1154879E-15 GRAD(Rho)z -0.3280389E-16 Laplacian 0.3145472E+00 (-1/4)Del**2(Rho)) -0.7863680E-01 Diamond 0.3026289E+00 Metallicity 0.3463840E+01 Ellipticity 0.2735151E-01 Gb(Abramov) 0.9782209E-01 Vb(Abramov) -0.1170074E+00 Hb(Abramov) -0.1918529E-01 Ex_ueg -0.2676432E-01 Ec_ueg -0.4310727E-02 Delta_ex -0.2915425E-01 Delta_ec 0.8737746E-02 Delta_et -0.1040601E+00 Pxc 0.6208771E+01 Qxc -0.3336587E+01 3,-1 27 3 -1 -0.607495 0.057642 2.134362 Rho 0.2154145E+00 |GRAD(Rho)| 0.1704916E-14 GRAD(Rho)x 0.1620627E-14 GRAD(Rho)y -0.3302699E-15 GRAD(Rho)z -0.4137955E-15 Laplacian 0.8919846E+00 (-1/4)Del**2(Rho)) -0.2229961E+00 Diamond 0.2883413E+01 Metallicity 0.5980178E+01 Ellipticity 0.6804451E-01 Gb(Abramov) 0.3709235E+00 Vb(Abramov) -0.5188509E+00 Hb(Abramov) -0.1479274E+00 Ex_ueg -0.9537144E-01 Ec_ueg -0.1275617E-01 Delta_ex -0.1054857E+00 Delta_ec 0.2157479E-01 Delta_et -0.3020789E+00 Pxc 0.7476495E+01 Qxc -0.4889305E+01 3,-1 28 3 +1 0.509701 -0.793231 -0.690693 Rho 0.3853415E-01 |GRAD(Rho)| 0.2322658E-16 GRAD(Rho)x -0.2986961E-17 GRAD(Rho)y -0.1689212E-16 GRAD(Rho)z 0.1565913E-16 Laplacian 0.1521928E+00 (-1/4)Del**2(Rho)) -0.3804820E-01 Diamond 0.3007368E-01 Metallicity 0.1990499E+01 Ellipticity -0.3278651E+01 Gb(Abramov) 0.3798795E-01 Vb(Abramov) -0.3792770E-01 Hb(Abramov) 0.6024724E-04 Ex_ueg -0.9612715E-02 Ec_ueg -0.1791651E-02 Delta_ex -0.1027129E-01 Delta_ec 0.1921717E-02 Delta_et -0.1867032E-01 Pxc 0.5365284E+01 Qxc -0.5344851E+01 3,+1 29 3 -1 0.219313 1.654851 -1.166688 Rho 0.1307797E+00 |GRAD(Rho)| 0.7273494E-13 GRAD(Rho)x -0.7229246E-13 GRAD(Rho)y 0.6360517E-14 GRAD(Rho)z 0.4869885E-14 Laplacian 0.4722841E+00 (-1/4)Del**2(Rho)) -0.1180710E+00 Diamond 0.8131985E+00 Metallicity 0.4916359E+01 Ellipticity 0.7132765E-01 Gb(Abramov) 0.1754606E+00 Vb(Abramov) -0.2328502E+00 Hb(Abramov) -0.5738959E-01 Ex_ueg -0.4902739E-01 Ec_ueg -0.7224739E-02 Delta_ex -0.4907053E-01 Delta_ec 0.1242147E-01 Delta_et -0.1620365E+00 Pxc 0.6786043E+01 Qxc -0.3950460E+01 3,-1 30 3 -1 -0.002179 -0.002202 1.218515 Rho 0.9420382E-01 |GRAD(Rho)| 0.1082395E-14 GRAD(Rho)x 0.4889015E-15 GRAD(Rho)y -0.2858367E-15 GRAD(Rho)z 0.9224156E-15 Laplacian 0.1383501E-01 (-1/4)Del**2(Rho)) -0.3458753E-02 Diamond 0.6473245E-01 Metallicity 0.9714365E+02 Ellipticity 0.5077767E-02 Gb(Abramov) 0.5830515E-01 Vb(Abramov) -0.1131516E+00 Hb(Abramov) -0.5484640E-01 Ex_ueg -0.3165748E-01 Ec_ueg -0.4975298E-02 Delta_ex -0.2232131E-02 Delta_ec 0.2002035E-02 Delta_et -0.2634688E-01 Pxc 0.6362932E+01 Qxc -0.1114931E+01 3,-1 31 3 -1 -1.005081 2.103124 -1.854671 Rho 0.2199272E+00 |GRAD(Rho)| 0.7817354E-15 GRAD(Rho)x -0.5438494E-15 GRAD(Rho)y 0.1108326E-15 GRAD(Rho)z 0.5505037E-15 Laplacian 0.8375403E+00 (-1/4)Del**2(Rho)) -0.2093851E+00 Diamond 0.2642302E+01 Metallicity 0.6592839E+01 Ellipticity 0.3336152E-01 Gb(Abramov) 0.3696637E+00 Vb(Abramov) -0.5299424E+00 Hb(Abramov) -0.1602786E+00 Ex_ueg -0.9804461E-01 Ec_ueg -0.1306259E-01 Delta_ex -0.9877533E-01 Delta_ec 0.1871763E-01 Delta_et -0.2572181E+00 Pxc 0.7505757E+01 Qxc -0.5277129E+01 3,-1 32 3 -1 -1.086799 2.263104 -0.380089 Rho 0.2326208E+00 |GRAD(Rho)| 0.4164175E-10 GRAD(Rho)x 0.1264583E-10 GRAD(Rho)y -0.2609133E-10 GRAD(Rho)z -0.2988914E-10 Laplacian 0.8077566E+00 (-1/4)Del**2(Rho)) -0.2019392E+00 Diamond 0.2795594E+01 Metallicity 0.7506088E+01 Ellipticity 0.8088360E-02 Gb(Abramov) 0.3872550E+00 Vb(Abramov) -0.5725707E+00 Hb(Abramov) -0.1853158E+00 Ex_ueg -0.1056614E+00 Ec_ueg -0.1393050E-01 Delta_ex -0.9704713E-01 Delta_ec 0.1844637E-01 Delta_et -0.2570665E+00 Pxc 0.7584897E+01 Qxc -0.5261043E+01 3,-1 33 3 -1 2.336952 -0.175115 -1.854793 Rho 0.2200448E+00 |GRAD(Rho)| 0.4447571E-14 GRAD(Rho)x 0.3532060E-14 GRAD(Rho)y 0.2231413E-14 GRAD(Rho)z -0.1525201E-14 Laplacian 0.8381231E+00 (-1/4)Del**2(Rho)) -0.2095308E+00 Diamond 0.2645559E+01 Metallicity 0.6594125E+01 Ellipticity 0.3301906E-01 Gb(Abramov) 0.3699659E+00 Vb(Abramov) -0.5304010E+00 Hb(Abramov) -0.1604351E+00 Ex_ueg -0.9811450E-01 Ec_ueg -0.1307059E-01 Delta_ex -0.9885607E-01 Delta_ec 0.1872477E-01 Delta_et -0.2573113E+00 Pxc 0.7506511E+01 Qxc -0.5279427E+01 3,-1 34 3 -1 2.505713 -0.200168 -0.379297 Rho 0.2326739E+00 |GRAD(Rho)| 0.6708298E-12 GRAD(Rho)x -0.4708692E-12 GRAD(Rho)y 0.4956576E-13 GRAD(Rho)z -0.4752242E-12 Laplacian 0.8080208E+00 (-1/4)Del**2(Rho)) -0.2020052E+00 Diamond 0.2797729E+01 Metallicity 0.7506487E+01 Ellipticity 0.8598299E-02 Gb(Abramov) 0.3873951E+00 Vb(Abramov) -0.5727849E+00 Hb(Abramov) -0.1853899E+00 Ex_ueg -0.1056936E+00 Ec_ueg -0.1393415E-01 Delta_ex -0.9708712E-01 Delta_ec 0.1845567E-01 Delta_et -0.2572177E+00 Pxc 0.7585219E+01 Qxc -0.5260559E+01 3,-1 35 3 -1 -0.037001 -1.666414 -1.193468 Rho 0.1430468E+00 |GRAD(Rho)| 0.6347015E-13 GRAD(Rho)x -0.6290999E-13 GRAD(Rho)y 0.5551562E-14 GRAD(Rho)z 0.6322386E-14 Laplacian 0.5270505E+00 (-1/4)Del**2(Rho)) -0.1317626E+00 Diamond 0.1017666E+01 Metallicity 0.5115535E+01 Ellipticity 0.7030336E-01 Gb(Abramov) 0.2001811E+00 Vb(Abramov) -0.2685996E+00 Hb(Abramov) -0.6841851E-01 Ex_ueg -0.5525300E-01 Ec_ueg -0.7999904E-02 Delta_ex -0.5603902E-01 Delta_ec 0.1369647E-01 Delta_et -0.1814507E+00 Pxc 0.6906707E+01 Qxc -0.4091494E+01 3,-1 36 3 -1 0.265727 -0.545598 2.135150 Rho 0.2155098E+00 |GRAD(Rho)| 0.1737236E-14 GRAD(Rho)x -0.6331179E-15 GRAD(Rho)y 0.1569327E-14 GRAD(Rho)z -0.3928905E-15 Laplacian 0.8932322E+00 (-1/4)Del**2(Rho)) -0.2233081E+00 Diamond 0.2889622E+01 Metallicity 0.5976230E+01 Ellipticity 0.6786448E-01 Gb(Abramov) 0.3712954E+00 Vb(Abramov) -0.5192828E+00 Hb(Abramov) -0.1479874E+00 Ex_ueg -0.9542771E-01 Ec_ueg -0.1276263E-01 Delta_ex -0.1056491E+00 Delta_ec 0.2160936E-01 Delta_et -0.3025997E+00 Pxc 0.7477119E+01 Qxc -0.4889043E+01 3,-1 37 3 -1 -1.424168 0.861972 -1.177989 Rho 0.1279082E+00 |GRAD(Rho)| 0.2984985E-14 GRAD(Rho)x 0.1778241E-14 GRAD(Rho)y -0.1930164E-14 GRAD(Rho)z -0.1422133E-14 Laplacian 0.4637057E+00 (-1/4)Del**2(Rho)) -0.1159264E+00 Diamond 0.7752620E+00 Metallicity 0.4825417E+01 Ellipticity 0.7191476E-01 Gb(Abramov) 0.1705165E+00 Vb(Abramov) -0.2251066E+00 Hb(Abramov) -0.5459009E-01 Ex_ueg -0.4759738E-01 Ec_ueg -0.7044707E-02 Delta_ex -0.4789592E-01 Delta_ec 0.1221330E-01 Delta_et -0.1586575E+00 Pxc 0.6756474E+01 Qxc -0.3921620E+01 3,-1 38 3 -1 -0.391786 0.801230 -0.445363 Rho 0.7571364E-01 |GRAD(Rho)| 0.1613596E-15 GRAD(Rho)x 0.2022545E-16 GRAD(Rho)y -0.1382409E-15 GRAD(Rho)z 0.8072986E-16 Laplacian 0.2801041E+00 (-1/4)Del**2(Rho)) -0.7002603E-01 Diamond 0.2399069E+00 Metallicity 0.3333629E+01 Ellipticity 0.3026088E-01 Gb(Abramov) 0.8559082E-01 Vb(Abramov) -0.1011556E+00 Hb(Abramov) -0.1556479E-01 Ex_ueg -0.2365651E-01 Ec_ueg -0.3879126E-02 Delta_ex -0.2539471E-01 Delta_ec 0.7889817E-02 Delta_et -0.9204303E-01 Pxc 0.6098411E+01 Qxc -0.3218669E+01 3,-1 39 3 -1 1.320278 -1.011202 -1.188423 Rho 0.1275920E+00 |GRAD(Rho)| 0.6215080E-16 GRAD(Rho)x 0.5810646E-16 GRAD(Rho)y 0.1492133E-16 GRAD(Rho)z 0.1623932E-16 Laplacian 0.4624330E+00 (-1/4)Del**2(Rho)) -0.1156083E+00 Diamond 0.7706944E+00 Metallicity 0.4818777E+01 Ellipticity 0.7170041E-01 Gb(Abramov) 0.1699206E+00 Vb(Abramov) -0.2242329E+00 Hb(Abramov) -0.5431232E-01 Ex_ueg -0.4744055E-01 Ec_ueg -0.7024915E-02 Delta_ex -0.4773425E-01 Delta_ec 0.1218378E-01 Delta_et -0.1582039E+00 Pxc 0.6753185E+01 Qxc -0.3917851E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 21 29 25 31 32 38 35 19 18 26 39 33 34 22 30 36 27 23 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 13 14 14 14 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 14 15 16 17 1.969926 1.947451 1.961547 1.958966 1.749806 1.729691 2.202664 1.948064 1.740520 1.759036 2.180769 1.970871 1.749554 1.729623 2.208177 1.916713 1.525074 1.525309 1.524676 1.970527 1.947914 1.962097 1.959503 1.749862 1.729763 2.203628 1.948536 1.740584 1.759069 2.181598 1.971474 1.749606 1.729695 2.209147 1.916723 1.525166 1.525402 1.524773 23 23 23 23 21 21 25 23 21 21 25 23 21 21 25 22 19 19 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O Mo W O Mo O O O O O O O P O O O -0.9434 -0.9252 2.1541 2.3036 -0.9448 2.1572 -0.7931 -0.7308 -0.7183 -0.7307 -0.7178 -0.8108 -1.1192 1.6372 -0.9383 -0.9386 -0.9410 1.9468 1.9485 1.9876 2.1303 1.9467 1.9868 1.9631 1.9699 1.9760 1.9698 1.9760 1.9576 1.9197 2.7600 1.9004 1.9004 1.9004 4.9637 4.9464 6.1425 6.1358 4.9655 6.1414 4.7943 4.7307 4.7086 4.7306 4.7082 4.8206 5.1606 7.8040 5.0025 5.0027 5.0051 0.0328 0.0303 3.7158 3.4038 0.0326 3.7146 0.0357 0.0303 0.0337 0.0303 0.0337 0.0327 0.0388 0.7988 0.0354 0.0354 0.0355 0.0000 0.0000 0.0000 14.0266 0.0000 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 O O Mo W O Mo O O O O O O O P O O O -1.075305 -1.197023 3.065186 2.387813 -1.076336 3.065704 -0.846083 -1.022341 -1.010986 -1.022532 -1.010592 -0.871938 -1.193710 1.912445 -1.033566 -1.034022 -1.036713 -0.889933 -0.977737 2.304820 1.910684 -0.891293 2.305254 -0.700102 -0.812032 -0.759058 -0.812465 -0.758179 -0.765163 -0.790627 1.585462 -0.980199 -0.980831 -0.988598 -0.929538 -1.022973 2.307950 1.927205 -0.936546 2.312200 -0.663530 -0.796454 -0.731584 -0.799947 -0.726847 -0.763872 -0.728010 1.215135 -0.885828 -0.890938 -0.886423 0.78961808 1.08457704 -5.69002422 5.84603966 11.45938118 -2.47651352 -1.20587198 9.77964901 -1.74099251 -21.23903019 -109.6471 129.2211 -23.3641 -127.0797 -15.4756 -146.3453 Mar26-2024 23:29:14 Nodes: 1 Procs: 1 Mar26-2024 23:29:14 Nodes: 1 Procs: 1 0 Mar26-2024 23:29:15 Nodes: 1 Procs: 1 Mar26-2024 23:29:16 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar26-2024 23:29:16 Nodes: 1 Procs: 1 Mar26-2024 23:29:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar26-2024 23:29:19 Nodes: 1 Procs: 1 Mar26-2024 23:29:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar26-2024 23:29:20 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -5.02166445 -5.26550246 -5.20510262 -5.34618916 -5.37009781 -5.37026996 -5.37347559 -5.37479918 -5.37573622 -5.37675010 -5.37744598 -5.37764119 -5.37784536 -5.37802128 -5.37807226 -5.37809417 -5.37808990 -5.37809115 -5.37809227 GEOMETRY CONVERGED