ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:31:18 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 0.74 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 Mar09-2024 19:31:18 Nodes: 1 Procs: 1 Mar09-2024 19:31:19 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:31:20 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.65 0.01 0.70 1 2 3 4 5 1 2 3 4 1 2 3 2.000 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 -70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247 S S S S S P P P P D D D S P D S P S D S P D S P 1 1 1 2 2 3 2 4 3 3 5 4 2.00 6.00 3.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416 1 V -0.0000 4.0000 6.0000 3.0000 0.0000 Mar09-2024 19:31:18 Nodes: 1 Procs: 1 Mar09-2024 19:31:19 Nodes: 1 Procs: 1 0 Mar09-2024 19:31:20 Nodes: 1 Procs: 1 Mar09-2024 19:31:20 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:31:21 Molybdenum (TZP, 3d frozen) 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) 0.42 0.02 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 Mar09-2024 19:31:18 Nodes: 1 Procs: 1 Mar09-2024 19:31:19 Nodes: 1 Procs: 1 0 Mar09-2024 19:31:20 Nodes: 1 Procs: 1 Mar09-2024 19:31:20 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 19:31:21 Nodes: 1 Procs: 1 Mar09-2024 19:31:21 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:31:22 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 546.7537 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256.657625 77.129019 105.687545 5.781600 105.627906 69.087698 69.058612 1226.978718 1249.044608 138.597778 0.047599 22.606668 33.166986 578.573013 77.674087 86.102056 176.541199 95.930259 95.196881 169.479117 885.945858 898.821349 3813.258288 1.735610 505.244701 694.088920 1222.523932 8163.267299 7989.263473 2640.200936 2915.400245 2902.735613 192.061605 214.020904 3689.408029 1741.468036 1778.232444 457.842661 5.241614 5.924286 0.131475 3.781477 2.891380 14.908477 14.289753 8.033791 2.415570 3.813505 0.209501 3.856956 2.972717 2.991234 61.727882 63.074446 7.675821 0.002861 1.505125 2.212539 40.244884 6.439481 7.149927 14.679067 8.156665 8.099466 15.202834 96.790428 98.577695 435.816310 0.225889 74.131853 102.044771 183.171201 1315.767335 1291.780537 571.753723 632.004190 629.594093 41.938398 46.748058 819.098197 400.036507 408.828150 107.453527 1.000000 298.150000 7685.2397 8002.1637 8017.9300 1 NOSYM 298.15 44.814 34.555 78.032 157.401 0.889 0.889 37.306 39.083 2.981 2.981 64.201 70.162 546.7537 AuxInfo=1/0/N:3;4;6;1;2;5;7;8;9;10;11;12;13;15;16;17;14/rA:17nOOMoMoOMoO1O1O1O1O1O1O4VO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-1.9987,.1507,-1.4104;1.1314,1.6424,-1.432;-.8057,1.6757,-1.1077;-1.0512,-1.5417,-1.1262;.8652,-1.8021,-1.449;1.8667,-.1482,-1.141;-1.6819,-2.4863,.1807;2.8352,-.2163,-2.597;2.9923,-.2434,.1718;-1.2226,2.548,-2.5666;-1.2824,2.7033,.2016;-1.6051,-2.3271,-2.5884;.0087,-.0079,.0292;-.0092,.0099,2.0294;.6642,-1.4365,2.574;-1.6111,.1518,2.536;.9039,1.3277,2.5524;/R:/0/N:3,4,6,10,11,7,12,8,9,15,16,17,1,2,5,13,14/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(13,14,15)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,16.4 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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 -6.889 -6.841 -6.835 -6.694 -6.436 -6.432 -5.982 -5.263 -5.258 -4.639 -3.414 -3.318 -2.840 -2.824 -2.581 -2.562 -2.417 -1.611 -1.609 -1.485 A A A A A A A A A A A A A A A A A A A A 0.00000000029555 0.00011285068556 0.00006201243490 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 42 23 -1.998658 0.150653 -1.410440 1.131433 1.642432 -1.431975 0.865196 -1.802136 -1.449039 -1.681889 -2.486272 0.180653 2.835187 -0.216296 -2.596989 2.992327 -0.243410 0.171770 -1.222569 2.548033 -2.566648 -1.282409 2.703299 0.201563 -1.605093 -2.327143 -2.588368 0.008719 -0.007904 0.029240 0.664240 -1.436507 2.574033 -1.611069 0.151772 2.536003 0.903875 1.327683 2.552382 -0.805669 1.675738 -1.107658 -1.051158 -1.541661 -1.126173 1.866745 -0.148226 -1.141018 -0.009207 0.009944 2.029375 1 3 -3 -1.998658 0.150653 -1.410440 Rho 0.3190819E+03 3,-3 2 3 -3 1.131433 1.642432 -1.431975 Rho 0.3190807E+03 3,-3 3 3 -3 0.865196 -1.802136 -1.449039 Rho 0.3190796E+03 3,-3 4 3 -3 -1.681889 -2.486272 0.180653 Rho 0.3194605E+03 3,-3 5 3 -3 2.835187 -0.216296 -2.596989 Rho 0.3194117E+03 3,-3 6 3 -3 2.992327 -0.243410 0.171770 Rho 0.3194585E+03 3,-3 7 3 -3 -1.222569 2.548033 -2.566648 Rho 0.3194131E+03 3,-3 8 3 -3 -1.282409 2.703299 0.201563 Rho 0.3194624E+03 3,-3 9 3 -3 -1.605093 -2.327143 -2.588368 Rho 0.3194134E+03 3,-3 10 3 -3 0.008719 -0.007904 0.029240 Rho 0.3188168E+03 3,-3 11 3 -3 0.664240 -1.436507 2.574033 Rho 0.3191925E+03 3,-3 12 3 -3 -1.611069 0.151772 2.536003 Rho 0.3191935E+03 3,-3 13 3 -3 0.903875 1.327683 2.552382 Rho 0.3191930E+03 3,-3 14 3 -3 -0.805669 1.675738 -1.107658 Rho 0.1240647E+06 3,-3 15 3 -3 -1.051158 -1.541661 -1.126173 Rho 0.1240647E+06 3,-3 16 3 -3 1.866745 -0.148226 -1.141018 Rho 0.1240647E+06 3,-3 17 3 -3 -0.009207 0.009944 2.029375 Rho 0.1070680E+05 3,-3 18 3 -1 -1.421926 0.862988 -1.257555 Rho 0.1313924E+00 |GRAD(Rho)| 0.1085680E-15 GRAD(Rho)x 0.3328501E-16 GRAD(Rho)y -0.1032703E-15 GRAD(Rho)z 0.3791319E-17 Laplacian 0.4738385E+00 (-1/4)Del**2(Rho)) -0.1184596E+00 Diamond 0.8212526E+00 Metallicity 0.4938554E+01 Ellipticity 0.7189877E-01 Gb(Abramov) 0.1764763E+00 Vb(Abramov) -0.2344929E+00 Hb(Abramov) -0.5801666E-01 Ex_ueg -0.4933388E-01 Ec_ueg -0.7263224E-02 Delta_ex -0.4929687E-01 Delta_ec 0.1246505E-01 Delta_et -0.1627591E+00 Pxc 0.6792284E+01 Qxc -0.3954809E+01 3,-1 19 3 -1 0.901395 -0.075294 -0.536043 Rho 0.7549907E-01 |GRAD(Rho)| 0.9757733E-16 GRAD(Rho)x -0.4495712E-16 GRAD(Rho)y 0.8852447E-17 GRAD(Rho)z 0.8615003E-16 Laplacian 0.2865195E+00 (-1/4)Del**2(Rho)) -0.7162988E-01 Diamond 0.2441343E+00 Metallicity 0.3243608E+01 Ellipticity 0.3272773E-01 Gb(Abramov) 0.8647645E-01 Vb(Abramov) -0.1013230E+00 Hb(Abramov) -0.1484658E-01 Ex_ueg -0.2356716E-01 Ec_ueg -0.3866595E-02 Delta_ex -0.2594905E-01 Delta_ec 0.8056434E-02 Delta_et -0.9391283E-01 Pxc 0.6095067E+01 Qxc -0.3220910E+01 3,-1 20 3 -1 1.326008 -1.011519 -1.293339 Rho 0.1318795E+00 |GRAD(Rho)| 0.1166901E-13 GRAD(Rho)x 0.5894841E-14 GRAD(Rho)y 0.9932308E-14 GRAD(Rho)z 0.1663125E-14 Laplacian 0.4765634E+00 (-1/4)Del**2(Rho)) -0.1191409E+00 Diamond 0.8296128E+00 Metallicity 0.4940694E+01 Ellipticity 0.7110614E-01 Gb(Abramov) 0.1775337E+00 Vb(Abramov) -0.2359265E+00 Hb(Abramov) -0.5839281E-01 Ex_ueg -0.4957790E-01 Ec_ueg -0.7293839E-02 Delta_ex -0.4962415E-01 Delta_ec 0.1252472E-01 Delta_et -0.1636342E+00 Pxc 0.6797230E+01 Qxc -0.3962096E+01 3,-1 21 3 +1 0.418845 -0.844094 -0.782627 Rho 0.3752671E-01 |GRAD(Rho)| 0.3706729E-16 GRAD(Rho)x -0.3969241E-17 GRAD(Rho)y -0.3437240E-16 GRAD(Rho)z -0.1329539E-16 Laplacian 0.1475219E+00 (-1/4)Del**2(Rho)) -0.3688048E-01 Diamond 0.3036320E-01 Metallicity 0.1964826E+01 Ellipticity -0.5348217E+01 Gb(Abramov) 0.3666428E-01 Vb(Abramov) -0.3644807E-01 Hb(Abramov) 0.2162042E-03 Ex_ueg -0.9279098E-02 Ec_ueg -0.1737992E-02 Delta_ex -0.1002471E-01 Delta_ec 0.2118388E-02 Delta_et -0.2052475E-01 Pxc 0.5338977E+01 Qxc -0.4732235E+01 3,+1 22 3 -1 -0.500554 -0.744327 -0.528785 Rho 0.7685310E-01 |GRAD(Rho)| 0.2142216E-15 GRAD(Rho)x -0.1107241E-15 GRAD(Rho)y -0.9906050E-16 GRAD(Rho)z -0.1543311E-15 Laplacian 0.2905495E+00 (-1/4)Del**2(Rho)) -0.7263738E-01 Diamond 0.2531081E+00 Metallicity 0.3294797E+01 Ellipticity 0.3539417E-01 Gb(Abramov) 0.8831249E-01 Vb(Abramov) -0.1039876E+00 Hb(Abramov) -0.1567511E-01 Ex_ueg -0.2413239E-01 Ec_ueg -0.3945748E-02 Delta_ex -0.2642415E-01 Delta_ec 0.8145903E-02 Delta_et -0.9533663E-01 Pxc 0.6116049E+01 Qxc -0.3243857E+01 3,-1 23 3 +1 -0.933759 0.058501 -0.766206 Rho 0.3781316E-01 |GRAD(Rho)| 0.4498262E-16 GRAD(Rho)x 0.2467989E-16 GRAD(Rho)y -0.3217340E-16 GRAD(Rho)z -0.1947335E-16 Laplacian 0.1484247E+00 (-1/4)Del**2(Rho)) -0.3710618E-01 Diamond 0.3066980E-01 Metallicity 0.1977782E+01 Ellipticity -0.5231619E+01 Gb(Abramov) 0.3696878E-01 Vb(Abramov) -0.3683138E-01 Hb(Abramov) 0.1374013E-03 Ex_ueg -0.9373656E-02 Ec_ueg -0.1753229E-02 Delta_ex -0.1009484E-01 Delta_ec 0.2108714E-02 Delta_et -0.2045906E-01 Pxc 0.5346509E+01 Qxc -0.4787202E+01 3,+1 24 3 -1 -0.833167 0.082910 2.293158 Rho 0.2069454E+00 |GRAD(Rho)| 0.2072933E-14 GRAD(Rho)x 0.1812779E-14 GRAD(Rho)y -0.7275367E-15 GRAD(Rho)z -0.6939550E-15 Laplacian 0.8448844E+00 (-1/4)Del**2(Rho)) -0.2112211E+00 Diamond 0.2870851E+01 Metallicity 0.5905304E+01 Ellipticity 0.1919986E-01 Gb(Abramov) 0.3487016E+00 Vb(Abramov) -0.4861820E+00 Hb(Abramov) -0.1374805E+00 Ex_ueg -0.9040509E-01 Ec_ueg -0.1218415E-01 Delta_ex -0.1006402E+00 Delta_ec 0.2376613E-01 Delta_et -0.3422624E+00 Pxc 0.7419892E+01 Qxc -0.4234604E+01 3,-1 25 3 -1 -1.026510 2.138183 -1.889389 Rho 0.2195255E+00 |GRAD(Rho)| 0.8343854E-16 GRAD(Rho)x 0.4900594E-16 GRAD(Rho)y 0.6535029E-16 GRAD(Rho)z -0.1702197E-16 Laplacian 0.8436919E+00 (-1/4)Del**2(Rho)) -0.2109230E+00 Diamond 0.2652407E+01 Metallicity 0.6524857E+01 Ellipticity 0.3334137E-01 Gb(Abramov) 0.3699890E+00 Vb(Abramov) -0.5290551E+00 Hb(Abramov) -0.1590661E+00 Ex_ueg -0.9780591E-01 Ec_ueg -0.1303527E-01 Delta_ex -0.9943299E-01 Delta_ec 0.1882801E-01 Delta_et -0.2585631E+00 Pxc 0.7503177E+01 Qxc -0.5281120E+01 3,-1 26 3 -1 -1.061764 2.227572 -0.406583 Rho 0.2318681E+00 |GRAD(Rho)| 0.2913644E-15 GRAD(Rho)x -0.2289564E-15 GRAD(Rho)y 0.3783866E-16 GRAD(Rho)z 0.1761829E-15 Laplacian 0.8042680E+00 (-1/4)Del**2(Rho)) -0.2010670E+00 Diamond 0.2774247E+01 Metallicity 0.7498031E+01 Ellipticity 0.7100359E-02 Gb(Abramov) 0.3853124E+00 Vb(Abramov) -0.5695579E+00 Hb(Abramov) -0.1842454E+00 Ex_ueg -0.1052058E+00 Ec_ueg -0.1387879E-01 Delta_ex -0.9655554E-01 Delta_ec 0.1839940E-01 Delta_et -0.2564322E+00 Pxc 0.7580330E+01 Qxc -0.5247754E+01 3,-1 27 3 -1 -0.039669 -1.663456 -1.286328 Rho 0.1309863E+00 |GRAD(Rho)| 0.2289105E-15 GRAD(Rho)x -0.2286989E-15 GRAD(Rho)y 0.5446422E-17 GRAD(Rho)z -0.8195891E-17 Laplacian 0.4731112E+00 (-1/4)Del**2(Rho)) -0.1182778E+00 Diamond 0.8166635E+00 Metallicity 0.4920692E+01 Ellipticity 0.7080347E-01 Gb(Abramov) 0.1758533E+00 Vb(Abramov) -0.2334288E+00 Hb(Abramov) -0.5757550E-01 Ex_ueg -0.4913067E-01 Ec_ueg -0.7237711E-02 Delta_ex -0.4918108E-01 Delta_ec 0.1244907E-01 Delta_et -0.1624578E+00 Pxc 0.6788150E+01 Qxc -0.3950583E+01 3,-1 28 3 -1 0.337141 -0.734045 2.312726 Rho 0.2070037E+00 |GRAD(Rho)| 0.6318778E-14 GRAD(Rho)x -0.2110326E-14 GRAD(Rho)y 0.5647337E-14 GRAD(Rho)z -0.1892371E-14 Laplacian 0.8447735E+00 (-1/4)Del**2(Rho)) -0.2111934E+00 Diamond 0.2872332E+01 Metallicity 0.5908853E+01 Ellipticity 0.1914267E-01 Gb(Abramov) 0.3487807E+00 Vb(Abramov) -0.4863680E+00 Hb(Abramov) -0.1375873E+00 Ex_ueg -0.9043905E-01 Ec_ueg -0.1218808E-01 Delta_ex -0.1006397E+00 Delta_ec 0.2377158E-01 Delta_et -0.3423844E+00 Pxc 0.7420289E+01 Qxc -0.4233613E+01 3,-1 29 3 -1 -1.536633 -0.642853 -1.266294 Rho 0.1312474E+00 |GRAD(Rho)| 0.2102647E-15 GRAD(Rho)x -0.3032378E-16 GRAD(Rho)y -0.2057680E-15 GRAD(Rho)z 0.3084216E-16 Laplacian 0.4730862E+00 (-1/4)Del**2(Rho)) -0.1182716E+00 Diamond 0.8186715E+00 Metallicity 0.4937310E+01 Ellipticity 0.7189257E-01 Gb(Abramov) 0.1761716E+00 Vb(Abramov) -0.2340716E+00 Hb(Abramov) -0.5790005E-01 Ex_ueg -0.4926129E-01 Ec_ueg -0.7254112E-02 Delta_ex -0.4920324E-01 Delta_ec 0.1244451E-01 Delta_et -0.1624543E+00 Pxc 0.6790809E+01 Qxc -0.3953813E+01 3,-1 30 3 +1 0.546502 0.758727 -0.774319 Rho 0.3771782E-01 |GRAD(Rho)| 0.5948283E-15 GRAD(Rho)x 0.3781456E-15 GRAD(Rho)y 0.3209541E-15 GRAD(Rho)z -0.3283519E-15 Laplacian 0.1486672E+00 (-1/4)Del**2(Rho)) -0.3716681E-01 Diamond 0.3089592E-01 Metallicity 0.1966266E+01 Ellipticity -0.5477485E+01 Gb(Abramov) 0.3695784E-01 Vb(Abramov) -0.3674888E-01 Hb(Abramov) 0.2089646E-03 Ex_ueg -0.9342158E-02 Ec_ueg -0.1748156E-02 Delta_ex -0.1012197E-01 Delta_ec 0.2143904E-02 Delta_et -0.2079496E-01 Pxc 0.5344007E+01 Qxc -0.4721281E+01 3,+1 31 3 -1 0.214172 1.642618 -1.268679 Rho 0.1299437E+00 |GRAD(Rho)| 0.3640672E-12 GRAD(Rho)x 0.3594672E-12 GRAD(Rho)y -0.1143858E-13 GRAD(Rho)z -0.5654567E-13 Laplacian 0.4680451E+00 (-1/4)Del**2(Rho)) -0.1170113E+00 Diamond 0.8001404E+00 Metallicity 0.4908146E+01 Ellipticity 0.7146394E-01 Gb(Abramov) 0.1737256E+00 Vb(Abramov) -0.2304399E+00 Hb(Abramov) -0.5671432E-01 Ex_ueg -0.4860997E-01 Ec_ueg -0.7172269E-02 Delta_ex -0.4856013E-01 Delta_ec 0.1233804E-01 Delta_et -0.1607976E+00 Pxc 0.6777489E+01 Qxc -0.3935807E+01 3,-1 32 3 -1 2.380387 -0.184306 -1.920857 Rho 0.2196476E+00 |GRAD(Rho)| 0.1761978E-13 GRAD(Rho)x -0.9024953E-14 GRAD(Rho)y 0.6480547E-15 GRAD(Rho)z 0.1511909E-13 Laplacian 0.8442459E+00 (-1/4)Del**2(Rho)) -0.2110615E+00 Diamond 0.2655074E+01 Metallicity 0.6526617E+01 Ellipticity 0.3195566E-01 Gb(Abramov) 0.3702939E+00 Vb(Abramov) -0.5295263E+00 Hb(Abramov) -0.1592324E+00 Ex_ueg -0.9787841E-01 Ec_ueg -0.1304356E-01 Delta_ex -0.9950752E-01 Delta_ec 0.1882828E-01 Delta_et -0.2585377E+00 Pxc 0.7503961E+01 Qxc -0.5285002E+01 3,-1 33 3 -1 2.471145 -0.199299 -0.438034 Rho 0.2314955E+00 |GRAD(Rho)| 0.1045877E-14 GRAD(Rho)x -0.3526910E-15 GRAD(Rho)y 0.5928214E-16 GRAD(Rho)z -0.9828293E-15 Laplacian 0.8033792E+00 (-1/4)Del**2(Rho)) -0.2008448E+00 Diamond 0.2765730E+01 Metallicity 0.7486233E+01 Ellipticity 0.6900836E-02 Gb(Abramov) 0.3844917E+00 Vb(Abramov) -0.5681386E+00 Hb(Abramov) -0.1836469E+00 Ex_ueg -0.1049804E+00 Ec_ueg -0.1385320E-01 Delta_ex -0.9640814E-01 Delta_ec 0.1838664E-01 Delta_et -0.2562284E+00 Pxc 0.7578064E+01 Qxc -0.5243379E+01 3,-1 34 3 -1 1.465202 0.789213 -1.284299 Rho 0.1321267E+00 |GRAD(Rho)| 0.9850364E-16 GRAD(Rho)x 0.7567054E-16 GRAD(Rho)y -0.6276175E-16 GRAD(Rho)z -0.6156235E-17 Laplacian 0.4762690E+00 (-1/4)Del**2(Rho)) -0.1190673E+00 Diamond 0.8312033E+00 Metallicity 0.4959200E+01 Ellipticity 0.7231535E-01 Gb(Abramov) 0.1777912E+00 Vb(Abramov) -0.2365152E+00 Hb(Abramov) -0.5872397E-01 Ex_ueg -0.4970183E-01 Ec_ueg -0.7309379E-02 Delta_ex -0.4961870E-01 Delta_ec 0.1251634E-01 Delta_et -0.1635834E+00 Pxc 0.6799733E+01 Qxc -0.3964314E+01 3,-1 35 3 -1 -0.000857 0.001324 1.035276 Rho 0.8255841E-01 |GRAD(Rho)| 0.1855781E-12 GRAD(Rho)x -0.9701282E-14 GRAD(Rho)y 0.5731901E-14 GRAD(Rho)z 0.1852356E-12 Laplacian 0.4060921E+00 (-1/4)Del**2(Rho)) -0.1015230E+00 Diamond 0.4596205E+00 Metallicity 0.2656180E+01 Ellipticity 0.6205331E-03 Gb(Abramov) 0.1126259E+00 Vb(Abramov) -0.1237288E+00 Hb(Abramov) -0.1110290E-01 Ex_ueg -0.2655014E-01 Ec_ueg -0.4281237E-02 Delta_ex -0.3917188E-01 Delta_ec 0.1412453E-01 Delta_et -0.1705584E+00 Pxc 0.6201511E+01 Qxc -0.2773324E+01 3,-1 36 3 -1 -0.382360 0.800490 -0.519829 Rho 0.7776513E-01 |GRAD(Rho)| 0.1910332E-15 GRAD(Rho)x -0.9801865E-16 GRAD(Rho)y 0.1230824E-15 GRAD(Rho)z -0.1083364E-15 Laplacian 0.2934558E+00 (-1/4)Del**2(Rho)) -0.7336394E-01 Diamond 0.2595651E+00 Metallicity 0.3326943E+01 Ellipticity 0.3705988E-01 Gb(Abramov) 0.8958890E-01 Vb(Abramov) -0.1058139E+00 Hb(Abramov) -0.1622496E-01 Ex_ueg -0.2451498E-01 Ec_ueg -0.3999165E-02 Delta_ex -0.2676609E-01 Delta_ec 0.8217507E-02 Delta_et -0.9643391E-01 Pxc 0.6130025E+01 Qxc -0.3257203E+01 3,-1 37 3 -1 -1.389870 -2.048948 -0.426375 Rho 0.2317486E+00 |GRAD(Rho)| 0.4038029E-10 GRAD(Rho)x 0.1471334E-10 GRAD(Rho)y 0.2203891E-10 GRAD(Rho)z -0.3046920E-10 Laplacian 0.8040262E+00 (-1/4)Del**2(Rho)) -0.2010066E+00 Diamond 0.2771953E+01 Metallicity 0.7493849E+01 Ellipticity 0.6983737E-02 Gb(Abramov) 0.3850565E+00 Vb(Abramov) -0.5691064E+00 Hb(Abramov) -0.1840499E+00 Ex_ueg -0.1051335E+00 Ec_ueg -0.1387059E-01 Delta_ex -0.9651508E-01 Delta_ec 0.1839918E-01 Delta_et -0.2564326E+00 Pxc 0.7579604E+01 Qxc -0.5245620E+01 3,-1 38 3 -1 -1.344893 -1.958031 -1.909495 Rho 0.2197400E+00 |GRAD(Rho)| 0.1613405E-14 GRAD(Rho)x 0.4499710E-15 GRAD(Rho)y 0.4482363E-15 GRAD(Rho)z 0.1483134E-14 Laplacian 0.8446360E+00 (-1/4)Del**2(Rho)) -0.2111590E+00 Diamond 0.2657989E+01 Metallicity 0.6528182E+01 Ellipticity 0.3283896E-01 Gb(Abramov) 0.3705200E+00 Vb(Abramov) -0.5298811E+00 Hb(Abramov) -0.1593610E+00 Ex_ueg -0.9793336E-01 Ec_ueg -0.1304985E-01 Delta_ex -0.9956641E-01 Delta_ec 0.1883837E-01 Delta_et -0.2586964E+00 Pxc 0.7504555E+01 Qxc -0.5285300E+01 3,-1 39 3 -1 0.460364 0.687759 2.301600 Rho 0.2068083E+00 |GRAD(Rho)| 0.4816041E-15 GRAD(Rho)x 0.2151404E-15 GRAD(Rho)y 0.4228986E-15 GRAD(Rho)z 0.8254633E-16 Laplacian 0.8439814E+00 (-1/4)Del**2(Rho)) -0.2109953E+00 Diamond 0.2865555E+01 Metallicity 0.5905094E+01 Ellipticity 0.1908118E-01 Gb(Abramov) 0.3483214E+00 Vb(Abramov) -0.4856476E+00 Hb(Abramov) -0.1373261E+00 Ex_ueg -0.9032520E-01 Ec_ueg -0.1217492E-01 Delta_ex -0.1005165E+00 Delta_ec 0.2374536E-01 Delta_et -0.3419349E+00 Pxc 0.7418956E+01 Qxc -0.4233099E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 18 29 31 34 25 26 36 27 37 38 22 20 32 33 19 35 28 24 39 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 1.959792 1.960228 1.964345 1.957497 1.750244 1.731249 2.188702 1.960740 1.731446 1.749811 2.193338 1.957906 1.749962 1.731880 2.200331 2.000295 1.685943 1.686045 1.686325 1.960328 1.960771 1.964902 1.958044 1.750298 1.731306 2.189353 1.961294 1.731505 1.749859 2.194015 1.958450 1.750005 1.731936 2.200925 2.000297 1.686083 1.686185 1.686464 23 23 23 23 21 21 25 23 21 21 25 23 21 21 25 23 21 21 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O Mo Mo O Mo O O O O O O O V O O O -0.9270 -0.9274 2.1719 2.1744 -0.9286 2.1767 -0.7195 -0.7296 -0.7205 -0.7282 -0.7183 -0.7282 -1.2205 1.6319 -0.9363 -0.9350 -0.9358 1.9498 1.9496 1.9674 1.9666 1.9496 1.9662 1.9757 1.9697 1.9756 1.9698 1.9758 1.9699 1.9301 2.0061 1.9535 1.9537 1.9535 4.9470 4.9478 6.1408 6.1400 4.9487 6.1391 4.7102 4.7297 4.7114 4.7282 4.7088 4.7280 5.2612 6.2403 4.9624 4.9608 4.9618 0.0303 0.0301 3.7198 3.7190 0.0302 3.7180 0.0336 0.0302 0.0335 0.0302 0.0337 0.0303 0.0292 3.1217 0.0205 0.0205 0.0205 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 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 Mo O Mo O O O O O O O V O O O -1.199480 -1.199480 3.068605 3.069315 -1.200330 3.070153 -1.018882 -1.019851 -1.019358 -1.018703 -1.018855 -1.018620 -1.316549 1.958742 -1.046061 -1.045128 -1.045517 -0.981029 -0.981611 2.302387 2.302226 -0.981751 2.302432 -0.768275 -0.803250 -0.769614 -0.802584 -0.767345 -0.802140 -0.919471 1.567331 -0.966197 -0.965502 -0.965607 -1.035148 -1.040285 2.310260 2.311560 -1.039917 2.318251 -0.741531 -0.784409 -0.748209 -0.785526 -0.740007 -0.785310 -0.867770 1.528095 -0.966899 -0.968328 -0.964828 0.03253072 -0.10754302 -9.64600795 9.64666228 15.40149428 -0.05301807 0.33314765 15.61136829 -0.22681186 -31.01286257 -95.8413 139.7066 -58.6821 -118.5293 -15.4933 -148.8393 Mar09-2024 19:31:18 Nodes: 1 Procs: 1 Mar09-2024 19:31:19 Nodes: 1 Procs: 1 0 Mar09-2024 19:31:20 Nodes: 1 Procs: 1 Mar09-2024 19:31:20 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 19:31:21 Nodes: 1 Procs: 1 Mar09-2024 19:31:21 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 19:31:22 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -5.37571852 -5.46320751 -5.46803136 -5.46911080 -5.46939457 -5.46961931 -5.46969790 -5.46971690 -5.46970825 -5.46967879 -5.46970299 -5.46974521 GEOMETRY CONVERGED