ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 06:49:37 Molybdenum (TZP, 3d 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 Mar08-2024 06:49:37 Nodes: 1 Procs: 1 Mar08-2024 06:49:37 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 06:49:38 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 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 Mar08-2024 06:49:37 Nodes: 1 Procs: 1 Mar08-2024 06:49:37 Nodes: 1 Procs: 1 0 Mar08-2024 06:49:38 Nodes: 1 Procs: 1 Mar08-2024 06:49:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 06:49:39 Molybdenum (TZP, 3d 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) 1.35 0.02 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 Mar08-2024 06:49:37 Nodes: 1 Procs: 1 Mar08-2024 06:49:37 Nodes: 1 Procs: 1 0 Mar08-2024 06:49:38 Nodes: 1 Procs: 1 Mar08-2024 06:49:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 06:49:39 Nodes: 1 Procs: 1 Mar08-2024 06:49:40 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 06:49:42 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 623.6140000000001 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21050.3999 22086.9510 1 NOSYM 298.15 45.184 35.365 63.332 143.881 0.889 0.889 27.152 28.929 2.981 2.981 45.059 51.021 623.6140000000001 AuxInfo=1/0/N:2;4;5;6;7;8;9;10;11;12;13;1;3/rA:13nWMoWO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:2.74,1.9609,12.3027;3.8569,5.244,11.0308;4.3342,8.4583,12.7324;3.3748,5.4427,9.3773;5.5426,4.8558,11.0266;4.3122,1.1645,12.2178;2.1295,1.8348,13.9553;3.5478,6.8529,11.9556;4.011,9.849,11.6925;6.081,8.294,12.9206;3.6177,8.7585,14.3188;2.8632,3.8379,11.7903;1.6256,1.1137,11.2256;/R:/0/N:2,4,5,6,7,13,9,10,11,12,8,1,3/E:(2,3)(4,5,6,7,8,9)(10,11)(12,13)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 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 -7.557 -7.417 -7.363 -7.293 -6.683 -6.665 -6.657 -6.651 -6.297 -6.296 -3.350 -3.148 -2.368 -1.703 -1.465 -1.219 -1.057 -1.053 -0.660 -0.511 A A A A A A A A A A A A A A A A A A A A 0.00000000018585 0.00010043105211 0.00010489426760 1 2 3 4 5 6 7 8 9 10 11 12 13 74 74 42 8 8 8 8 8 8 8 8 8 8 2.740023 1.960855 12.302686 4.334177 8.458309 12.732373 3.856943 5.244021 11.030841 3.374757 5.442689 9.377336 5.542564 4.855847 11.026552 4.312238 1.164482 12.217769 2.129494 1.834797 13.955338 3.547824 6.852949 11.955607 4.010957 9.849004 11.692465 6.080988 8.293982 12.920583 3.617707 8.758540 14.318791 2.863167 3.837891 11.790280 1.625558 1.113732 11.225572 1 3 -3 2.740023 1.960855 12.302686 Rho 0.4361417E+07 3,-3 2 3 -3 4.334177 8.458309 12.732373 Rho 0.4361417E+07 3,-3 3 3 -3 3.856943 5.244021 11.030841 Rho 0.1240649E+06 3,-3 4 3 -3 3.374757 5.442689 9.377336 Rho 0.3194498E+03 3,-3 5 3 -3 5.542564 4.855847 11.026552 Rho 0.3194666E+03 3,-3 6 3 -3 4.312238 1.164482 12.217769 Rho 0.3192265E+03 3,-3 7 3 -3 2.129494 1.834797 13.955338 Rho 0.3192212E+03 3,-3 8 3 -3 3.547824 6.852949 11.955607 Rho 0.3188425E+03 3,-3 9 3 -3 4.010957 9.849004 11.692465 Rho 0.3192191E+03 3,-3 10 3 -3 6.080988 8.293982 12.920583 Rho 0.3192270E+03 3,-3 11 3 -3 3.617707 8.758540 14.318791 Rho 0.3192215E+03 3,-3 12 3 -3 2.863167 3.837891 11.790280 Rho 0.3188315E+03 3,-3 13 3 -3 1.625558 1.113732 11.225572 Rho 0.3192188E+03 3,-3 14 3 -1 2.137914 1.500491 11.721905 Rho 0.2261671E+00 |GRAD(Rho)| 0.6984288E-14 GRAD(Rho)x -0.6828902E-14 GRAD(Rho)y 0.1419221E-14 GRAD(Rho)z -0.3635872E-15 Laplacian 0.8239517E+00 (-1/4)Del**2(Rho)) -0.2059879E+00 Diamond 0.2712029E+01 Metallicity 0.7021453E+01 Ellipticity 0.1253745E-01 Gb(Abramov) 0.3783810E+00 Vb(Abramov) -0.5507742E+00 Hb(Abramov) -0.1723931E+00 Ex_ueg -0.1017710E+00 Ec_ueg -0.1348813E-01 Delta_ex -0.9801706E-01 Delta_ec 0.1850875E-01 Delta_et -0.2556936E+00 Pxc 0.7545232E+01 Qxc -0.5295715E+01 3,-1 15 3 -1 3.342764 4.491030 11.428396 Rho 0.1503417E+00 |GRAD(Rho)| 0.2918419E-13 GRAD(Rho)x 0.1362335E-13 GRAD(Rho)y 0.2329788E-13 GRAD(Rho)z -0.1110540E-13 Laplacian 0.6293074E+00 (-1/4)Del**2(Rho)) -0.1573269E+00 Diamond 0.1262572E+01 Metallicity 0.4654603E+01 Ellipticity 0.1167669E-01 Gb(Abramov) 0.2269336E+00 Vb(Abramov) -0.2965403E+00 Hb(Abramov) -0.6960673E-01 Ex_ueg -0.5904153E-01 Ec_ueg -0.8465391E-02 Delta_ex -0.6745852E-01 Delta_ec 0.1567055E-01 Delta_et -0.2080068E+00 Pxc 0.6974460E+01 Qxc -0.4304796E+01 3,-1 16 3 -1 5.278767 8.372180 12.835299 Rho 0.2270646E+00 |GRAD(Rho)| 0.6450358E-14 GRAD(Rho)x 0.1768876E-14 GRAD(Rho)y -0.4598339E-14 GRAD(Rho)z 0.4163350E-14 Laplacian 0.8291975E+00 (-1/4)Del**2(Rho)) -0.2072994E+00 Diamond 0.2744525E+01 Metallicity 0.7023239E+01 Ellipticity 0.1264458E-01 Gb(Abramov) 0.3808518E+00 Vb(Abramov) -0.5544041E+00 Hb(Abramov) -0.1735524E+00 Ex_ueg -0.1023099E+00 Ec_ueg -0.1354951E-01 Delta_ex -0.9875510E-01 Delta_ec 0.1862774E-01 Delta_et -0.2574795E+00 Pxc 0.7550818E+01 Qxc -0.5301508E+01 3,-1 17 3 -1 3.948483 8.623075 13.590238 Rho 0.2260767E+00 |GRAD(Rho)| 0.1489862E-14 GRAD(Rho)x 0.5236968E-15 GRAD(Rho)y -0.8582273E-15 GRAD(Rho)z -0.1099489E-14 Laplacian 0.8235938E+00 (-1/4)Del**2(Rho)) -0.2058985E+00 Diamond 0.2708795E+01 Metallicity 0.7019828E+01 Ellipticity 0.1294612E-01 Gb(Abramov) 0.3781609E+00 Vb(Abramov) -0.5504234E+00 Hb(Abramov) -0.1722625E+00 Ex_ueg -0.1017168E+00 Ec_ueg -0.1348195E-01 Delta_ex -0.9795998E-01 Delta_ec 0.1849508E-01 Delta_et -0.2554680E+00 Pxc 0.7544668E+01 Qxc -0.5296543E+01 3,-1 18 3 -1 4.160760 9.211830 12.172098 Rho 0.2261414E+00 |GRAD(Rho)| 0.1362478E-12 GRAD(Rho)x 0.2417553E-13 GRAD(Rho)y -0.1083953E-12 GRAD(Rho)z 0.7892694E-13 Laplacian 0.8241319E+00 (-1/4)Del**2(Rho)) -0.2060330E+00 Diamond 0.2711842E+01 Metallicity 0.7018593E+01 Ellipticity 0.1266359E-01 Gb(Abramov) 0.3783656E+00 Vb(Abramov) -0.5506982E+00 Hb(Abramov) -0.1723326E+00 Ex_ueg -0.1017557E+00 Ec_ueg -0.1348637E-01 Delta_ex -0.9803325E-01 Delta_ec 0.1850918E-01 Delta_et -0.2556808E+00 Pxc 0.7545072E+01 Qxc -0.5296468E+01 3,-1 19 3 -1 2.816013 2.954868 12.027253 Rho 0.1329612E+00 |GRAD(Rho)| 0.2440813E-15 GRAD(Rho)x 0.3836043E-16 GRAD(Rho)y -0.2130457E-15 GRAD(Rho)z -0.1127638E-15 Laplacian 0.5798868E+00 (-1/4)Del**2(Rho)) -0.1449717E+00 Diamond 0.1022707E+01 Metallicity 0.4116028E+01 Ellipticity 0.1191493E-01 Gb(Abramov) 0.1960990E+00 Vb(Abramov) -0.2472264E+00 Hb(Abramov) -0.5112735E-01 Ex_ueg -0.5012084E-01 Ec_ueg -0.7361879E-02 Delta_ex -0.6054061E-01 Delta_ec 0.1527869E-01 Delta_et -0.2000072E+00 Pxc 0.6808159E+01 Qxc -0.3962423E+01 3,-1 20 3 -1 3.928069 7.602851 12.317318 Rho 0.1334046E+00 |GRAD(Rho)| 0.1901874E-13 GRAD(Rho)x 0.7162883E-14 GRAD(Rho)y 0.1564229E-13 GRAD(Rho)z 0.8107054E-14 Laplacian 0.5796805E+00 (-1/4)Del**2(Rho)) -0.1449201E+00 Diamond 0.1026346E+01 Metallicity 0.4140403E+01 Ellipticity 0.1187271E-01 Gb(Abramov) 0.1966180E+00 Vb(Abramov) -0.2483159E+00 Hb(Abramov) -0.5169791E-01 Ex_ueg -0.5034383E-01 Ec_ueg -0.7389792E-02 Delta_ex -0.6056664E-01 Delta_ec 0.1525911E-01 Delta_et -0.1998538E+00 Pxc 0.6812618E+01 Qxc -0.3969213E+01 3,-1 21 3 -1 3.600412 5.350102 10.144392 Rho 0.2302038E+00 |GRAD(Rho)| 0.2060983E-14 GRAD(Rho)x 0.6423627E-15 GRAD(Rho)y -0.3076762E-15 GRAD(Rho)z 0.1934000E-14 Laplacian 0.8089276E+00 (-1/4)Del**2(Rho)) -0.2022319E+00 Diamond 0.2752040E+01 Metallicity 0.7365874E+01 Ellipticity 0.7781281E-02 Gb(Abramov) 0.3830904E+00 Vb(Abramov) -0.5639489E+00 Hb(Abramov) -0.1808585E+00 Ex_ueg -0.1042002E+00 Ec_ueg -0.1376456E-01 Delta_ex -0.9685401E-01 Delta_ec 0.1840169E-01 Delta_et -0.2557809E+00 Pxc 0.7570178E+01 Qxc -0.5263322E+01 3,-1 22 3 -1 3.708867 6.098405 11.517668 Rho 0.1508397E+00 |GRAD(Rho)| 0.3927379E-15 GRAD(Rho)x 0.1302364E-15 GRAD(Rho)y -0.1275564E-15 GRAD(Rho)z 0.3478663E-15 Laplacian 0.6287556E+00 (-1/4)Del**2(Rho)) -0.1571889E+00 Diamond 0.1267136E+01 Metallicity 0.4684438E+01 Ellipticity 0.1377670E-01 Gb(Abramov) 0.2275162E+00 Vb(Abramov) -0.2978435E+00 Hb(Abramov) -0.7032731E-01 Ex_ueg -0.5930246E-01 Ec_ueg -0.8497290E-02 Delta_ex -0.6746084E-01 Delta_ec 0.1565530E-01 Delta_et -0.2079235E+00 Pxc 0.6978985E+01 Qxc -0.4309139E+01 3,-1 23 3 -1 4.760280 5.036129 11.026543 Rho 0.2323103E+00 |GRAD(Rho)| 0.4677765E-15 GRAD(Rho)x 0.2075163E-15 GRAD(Rho)y -0.2565493E-15 GRAD(Rho)z 0.3315634E-15 Laplacian 0.8222553E+00 (-1/4)Del**2(Rho)) -0.2055638E+00 Diamond 0.2837693E+01 Metallicity 0.7357336E+01 Ellipticity 0.5450158E-02 Gb(Abramov) 0.3891096E+00 Vb(Abramov) -0.5726553E+00 Hb(Abramov) -0.1835457E+00 Ex_ueg -0.1054734E+00 Ec_ueg -0.1390917E-01 Delta_ex -0.9873534E-01 Delta_ec 0.1874987E-01 Delta_et -0.2611337E+00 Pxc 0.7583015E+01 Qxc -0.5265921E+01 3,-1 24 3 -1 3.588875 1.527756 12.257676 Rho 0.2271407E+00 |GRAD(Rho)| 0.1268163E-14 GRAD(Rho)x 0.1012753E-14 GRAD(Rho)y -0.6734522E-15 GRAD(Rho)z 0.3592097E-15 Laplacian 0.8293689E+00 (-1/4)Del**2(Rho)) -0.2073422E+00 Diamond 0.2747015E+01 Metallicity 0.7025713E+01 Ellipticity 0.1243018E-01 Gb(Abramov) 0.3810160E+00 Vb(Abramov) -0.5546897E+00 Hb(Abramov) -0.1736738E+00 Ex_ueg -0.1023556E+00 Ec_ueg -0.1355472E-01 Delta_ex -0.9878877E-01 Delta_ec 0.1863812E-01 Delta_et -0.2576616E+00 Pxc 0.7551291E+01 Qxc -0.5300362E+01 3,-1 25 3 -1 2.410058 1.889779 13.195917 Rho 0.2261353E+00 |GRAD(Rho)| 0.8379730E-15 GRAD(Rho)x -0.3713392E-15 GRAD(Rho)y -0.1412715E-15 GRAD(Rho)z 0.7377996E-15 Laplacian 0.8236394E+00 (-1/4)Del**2(Rho)) -0.2059098E+00 Diamond 0.2710335E+01 Metallicity 0.7022472E+01 Ellipticity 0.1270831E-01 Gb(Abramov) 0.3782726E+00 Vb(Abramov) -0.5506353E+00 Hb(Abramov) -0.1723627E+00 Ex_ueg -0.1017520E+00 Ec_ueg -0.1348595E-01 Delta_ex -0.9797513E-01 Delta_ec 0.1850034E-01 Delta_et -0.2555669E+00 Pxc 0.7545034E+01 Qxc -0.5295857E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 24 25 19 14 21 23 22 15 20 18 16 17 1 1 1 1 2 2 2 2 3 3 3 3 6 7 12 13 4 5 8 12 8 9 10 11 1.764449 1.766322 1.949613 1.766302 1.733797 1.729745 1.881328 1.881897 1.949076 1.766328 1.764590 1.766405 1.764533 1.766410 1.949812 1.766381 1.733845 1.729795 1.881688 1.882228 1.949297 1.766404 1.764670 1.766491 23 23 23 22 21 21 23 23 23 23 23 23 1 2 3 4 5 6 7 8 9 10 11 12 13 W Mo W O O O O O O O O O O 2.2438 2.2644 2.2427 -0.7333 -0.7269 -0.8769 -0.8767 -1.0123 -0.8796 -0.8764 -0.8765 -1.0128 -0.8794 2.1049 1.9575 2.1052 1.9809 1.9821 1.9572 1.9566 1.9374 1.9562 1.9572 1.9566 1.9364 1.9562 6.1822 6.1394 6.1825 4.7191 4.7109 4.8873 4.8880 5.0472 4.8913 4.8868 4.8877 5.0492 4.8911 3.4435 3.6388 3.4441 0.0333 0.0339 0.0324 0.0321 0.0277 0.0321 0.0324 0.0321 0.0271 0.0321 14.0256 0.0000 14.0256 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 W Mo W O O O O O O O O O O 2.356129 3.104859 2.354738 -1.007152 -1.003806 -0.920759 -0.923338 -1.131702 -0.925803 -0.920593 -0.923400 -1.133600 -0.925573 1.918879 2.323874 1.917457 -0.768643 -0.762958 -0.815371 -0.811196 -0.871615 -0.816076 -0.815673 -0.810621 -0.872168 -0.815888 2.151300 2.526233 2.335416 -0.830793 -0.804007 -0.880319 -0.871681 -1.025539 -0.913274 -0.927589 -0.916286 -0.978272 -0.865191 -36.58378428 -49.42643298 -119.11219618 134.04872557 583.15401987 -244.33435049 -505.24450713 325.36486298 -692.88277240 -908.51888286 -81.7527 108.1248 -41.9312 -94.4223 -6.7657 -116.7470 Mar08-2024 06:49:37 Nodes: 1 Procs: 1 Mar08-2024 06:49:37 Nodes: 1 Procs: 1 0 Mar08-2024 06:49:38 Nodes: 1 Procs: 1 Mar08-2024 06:49:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 06:49:39 Nodes: 1 Procs: 1 Mar08-2024 06:49:40 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 06:49:42 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -4.26527516 -4.28703483 -4.28963443 -4.29022727 -4.29022523 -4.29020397 -4.29019724 -4.29019765 -4.29020794 -4.29019805 -4.29017918 -4.29014422 -4.29005345 -4.28996616 -4.29023972 -4.29015433 -4.28974600 -4.28982870 -4.28975434 -4.28967877 -4.28956365 -4.28942039 -4.28967855 -4.28991209 -4.29001385 -4.29008250 -4.29003924 -4.29004875 -4.29015765 -4.29012718 -4.29010503 -4.29022509 -4.29028973 -4.29034422 -4.29039323 -4.29041624 -4.29036137 -4.29029388 -4.29029172 -4.29032256 -4.29038540 -4.29043210 -4.29047347 -4.29046761 -4.29043409 -4.29043577 -4.29043321 -4.29037905 -4.29030834 -4.29024598 -4.29020593 -4.29013685 -4.29007474 -4.29002882 -4.29003781 -4.28999625 -4.28989891 -4.28990923 -4.28985986 -4.29001969 -4.28996941 -4.29018660 -4.29036690 -4.29037376 -4.29034026 -4.29036761 -4.29035462 -4.29037288 GEOMETRY CONVERGED