ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 11:04:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.01 0.37 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 Apr24-2024 11:04:45 Nodes: 1 Procs: 1 Apr24-2024 11:04:45 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 11:04:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.00 0.61 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 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 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr24-2024 11:04:45 Nodes: 1 Procs: 1 Apr24-2024 11:04:45 Nodes: 1 Procs: 1 0 Apr24-2024 11:04:46 Nodes: 1 Procs: 1 Apr24-2024 11:04:46 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 11:04:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.02 0.73 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 Apr24-2024 11:04:45 Nodes: 1 Procs: 1 Apr24-2024 11:04:45 Nodes: 1 Procs: 1 0 Apr24-2024 11:04:46 Nodes: 1 Procs: 1 Apr24-2024 11:04:46 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 11:04:47 Nodes: 1 Procs: 1 Apr24-2024 11:04:47 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 11:04:48 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 1.26 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 Apr24-2024 11:04:45 Nodes: 1 Procs: 1 Apr24-2024 11:04:45 Nodes: 1 Procs: 1 0 Apr24-2024 11:04:46 Nodes: 1 Procs: 1 Apr24-2024 11:04:46 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 11:04:47 Nodes: 1 Procs: 1 Apr24-2024 11:04:47 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 11:04:48 Nodes: 1 Procs: 1 Apr24-2024 11:04:49 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 11:04:50 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.01 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 Apr24-2024 11:04:45 Nodes: 1 Procs: 1 Apr24-2024 11:04:45 Nodes: 1 Procs: 1 0 Apr24-2024 11:04:46 Nodes: 1 Procs: 1 Apr24-2024 11:04:46 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 11:04:47 Nodes: 1 Procs: 1 Apr24-2024 11:04:47 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 11:04:48 Nodes: 1 Procs: 1 Apr24-2024 11:04:49 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 11:04:50 Nodes: 1 Procs: 1 Apr24-2024 11:04:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 11:04:51 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 611.7977000000001 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AuxInfo=1/0/N:4;6;15,17,13,16,14;1;2;5;7;8;9;10;11;12;3/E:;;(1,2)(3,4);;;;;;;;;;/CRV:;;3.1,4.1;;;;;;;;;;/rA:19nOOWMoOMoO1O1O1O1O1O1O4SiOO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;s17;s15;/rC:-1.9243,.1124,-1.3482;1.0589,1.6054,-1.5465;-.814,1.6759,-1.1027;-.9857,-1.5809,-1.0015;.9146,-1.7636,-1.3736;1.9201,-.1125,-1.1512;-1.5,-2.448,.4002;2.9152,-.217,-2.5744;3.0284,-.0977,.1717;-1.383,2.6155,-2.4644;-1.1593,2.6662,.2945;-1.6178,-2.4794,-2.3523;.0665,.0465,.1937;-.0175,.1749,1.9335;1.0532,-1.0018,2.4894;-1.4858,.088,2.4916;.853,1.5883,2.2379;.3517,2.338,1.8549;.5374,-1.7027,2.9304;/R:/0/N:4,6,7,12,8,9,15,17,16,10,11,5,1,2,13,14,3/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/CRV:3.1,4.1,5.1,6.1,9.1,10.1,11.1,15.4 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 -7.415 -7.267 -7.149 -7.121 -7.016 -6.906 -6.873 -6.771 -5.441 -5.350 -3.671 -3.525 -3.079 -3.012 -2.507 -2.442 -2.172 -1.726 -1.433 -1.227 A A A A A A A A A A A A A A A A A A A A 0.00000000032684 0.00017716149650 0.00010426592656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 8 8 8 8 8 8 8 8 74 42 42 14 1 1 -1.924332 0.112420 -1.348227 1.058913 1.605420 -1.546486 0.914591 -1.763640 -1.373616 -1.500015 -2.448015 0.400244 2.915192 -0.216990 -2.574391 3.028433 -0.097738 0.171679 -1.383038 2.615517 -2.464439 -1.159283 2.666201 0.294480 -1.617785 -2.479360 -2.352336 0.066451 0.046540 0.193748 1.053228 -1.001830 2.489395 -1.485816 0.088001 2.491571 0.853014 1.588311 2.237931 -0.813951 1.675917 -1.102681 -0.985714 -1.580941 -1.001536 1.920112 -0.112535 -1.151198 -0.017520 0.174899 1.933472 0.351737 2.337961 1.854878 0.537383 -1.702740 2.930411 1 3 -3 -1.924332 0.112420 -1.348227 Rho 0.3190220E+03 3,-3 2 3 -3 1.058913 1.605420 -1.546486 Rho 0.3190175E+03 3,-3 3 3 -3 0.914591 -1.763640 -1.373616 Rho 0.3190741E+03 3,-3 4 3 -3 -1.500015 -2.448015 0.400244 Rho 0.3194948E+03 3,-3 5 3 -3 2.915192 -0.216990 -2.574391 Rho 0.3194501E+03 3,-3 6 3 -3 3.028433 -0.097738 0.171679 Rho 0.3194898E+03 3,-3 7 3 -3 -1.383038 2.615517 -2.464439 Rho 0.3193059E+03 3,-3 8 3 -3 -1.159283 2.666201 0.294480 Rho 0.3193146E+03 3,-3 9 3 -3 -1.617785 -2.479360 -2.352336 Rho 0.3194447E+03 3,-3 10 3 -3 0.066451 0.046540 0.193748 Rho 0.3187066E+03 3,-3 11 3 -3 1.053228 -1.001830 2.489395 Rho 0.3185887E+03 3,-3 12 3 -3 -1.485816 0.088001 2.491571 Rho 0.3188356E+03 3,-3 13 3 -3 0.853014 1.588311 2.237931 Rho 0.3185910E+03 3,-3 14 3 -3 -0.813951 1.675917 -1.102681 Rho 0.4361415E+07 3,-3 15 3 -3 -0.985714 -1.580941 -1.001536 Rho 0.1240646E+06 3,-3 16 3 -3 1.920112 -0.112535 -1.151198 Rho 0.1240646E+06 3,-3 17 3 -3 -0.017520 0.174899 1.933472 Rho 0.1943499E+04 3,-3 18 3 -3 0.351737 2.337961 1.854878 Rho 0.4658801E+00 3,-3 19 3 -3 0.537383 -1.702740 2.930411 Rho 0.4701273E+00 3,-3 20 3 +1 -0.865151 -0.061509 -0.644641 Rho 0.3457141E-01 |GRAD(Rho)| 0.1322991E-15 GRAD(Rho)x 0.1028300E-15 GRAD(Rho)y -0.8104509E-16 GRAD(Rho)z 0.1899265E-16 Laplacian 0.1338916E+00 (-1/4)Del**2(Rho)) -0.3347291E-01 Diamond 0.2330254E-01 Metallicity 0.1888230E+01 Ellipticity -0.3283212E+01 Gb(Abramov) 0.3284936E-01 Vb(Abramov) -0.3222582E-01 Hb(Abramov) 0.6235441E-03 Ex_ueg -0.8317788E-02 Ec_ueg -0.1581728E-02 Delta_ex -0.8801335E-02 Delta_ec 0.1759558E-02 Delta_et -0.1675240E-01 Pxc 0.5258673E+01 Qxc -0.5002015E+01 3,+1 21 3 +1 0.491005 -0.781290 -0.655961 Rho 0.3282470E-01 |GRAD(Rho)| 0.1834500E-15 GRAD(Rho)x 0.9409018E-16 GRAD(Rho)y -0.9690585E-17 GRAD(Rho)z -0.1571847E-15 Laplacian 0.1272073E+00 (-1/4)Del**2(Rho)) -0.3180181E-01 Diamond 0.2229652E-01 Metallicity 0.1822926E+01 Ellipticity -0.5043803E+01 Gb(Abramov) 0.3086327E-01 Vb(Abramov) -0.2992473E-01 Hb(Abramov) 0.9385433E-03 Ex_ueg -0.7762221E-02 Ec_ueg -0.1490208E-02 Delta_ex -0.8368996E-02 Delta_ec 0.1900163E-02 Delta_et -0.1790144E-01 Pxc 0.5208818E+01 Qxc -0.4404358E+01 3,+1 22 3 -1 0.018029 -1.661496 -1.187767 Rho 0.1346933E+00 |GRAD(Rho)| 0.1227728E-11 GRAD(Rho)x 0.1203375E-11 GRAD(Rho)y -0.9361300E-13 GRAD(Rho)z -0.2245925E-12 Laplacian 0.5002367E+00 (-1/4)Del**2(Rho)) -0.1250592E+00 Diamond 0.8903251E+00 Metallicity 0.4875444E+01 Ellipticity 0.5813445E-01 Gb(Abramov) 0.1849926E+00 Vb(Abramov) -0.2449260E+00 Hb(Abramov) -0.5993343E-01 Ex_ueg -0.5099328E-01 Ec_ueg -0.7470986E-02 Delta_ex -0.5232272E-01 Delta_ec 0.1302153E-01 Delta_et -0.1705827E+00 Pxc 0.6825509E+01 Qxc -0.4018169E+01 3,-1 23 3 -1 1.377471 -0.975078 -1.257556 Rho 0.1344370E+00 |GRAD(Rho)| 0.1075501E-13 GRAD(Rho)x 0.6145326E-14 GRAD(Rho)y 0.8804711E-14 GRAD(Rho)z 0.6182070E-15 Laplacian 0.4995970E+00 (-1/4)Del**2(Rho)) -0.1248993E+00 Diamond 0.8862792E+00 Metallicity 0.4866218E+01 Ellipticity 0.5877346E-01 Gb(Abramov) 0.1845640E+00 Vb(Abramov) -0.2442288E+00 Hb(Abramov) -0.5966476E-01 Ex_ueg -0.5086398E-01 Ec_ueg -0.7454833E-02 Delta_ex -0.5222162E-01 Delta_ec 0.1299283E-01 Delta_et -0.1701205E+00 Pxc 0.6822954E+01 Qxc -0.4019265E+01 3,-1 24 3 -1 1.878542 -0.545770 1.209696 Rho 0.5452565E-02 |GRAD(Rho)| 0.1390087E-15 GRAD(Rho)x -0.1235787E-15 GRAD(Rho)y 0.4120138E-16 GRAD(Rho)z -0.4851974E-16 Laplacian 0.2251049E-01 (-1/4)Del**2(Rho)) -0.5627623E-02 Diamond 0.7501445E-03 Metallicity 0.5170862E+00 Ellipticity 0.1917683E+01 Gb(Abramov) 0.4236743E-02 Vb(Abramov) -0.2845863E-02 Hb(Abramov) 0.1390880E-02 Ex_ueg -0.7087932E-03 Ec_ueg -0.1664402E-03 Delta_ex -0.1270823E-02 Delta_ec 0.9456425E-03 Delta_et -0.5176168E-02 Pxc 0.4258545E+01 Qxc -0.1343873E+01 3,-1 25 3 -1 0.183371 1.625267 -1.328000 Rho 0.1496961E+00 |GRAD(Rho)| 0.1420161E-13 GRAD(Rho)x -0.1395539E-13 GRAD(Rho)y 0.9070435E-15 GRAD(Rho)z 0.2471886E-14 Laplacian 0.5634381E+00 (-1/4)Del**2(Rho)) -0.1408595E+00 Diamond 0.1148827E+01 Metallicity 0.5161604E+01 Ellipticity 0.5767640E-01 Gb(Abramov) 0.2150832E+00 Vb(Abramov) -0.2893069E+00 Hb(Abramov) -0.7422366E-01 Ex_ueg -0.5870376E-01 Ec_ueg -0.8424066E-02 Delta_ex -0.6057565E-01 Delta_ec 0.1447764E-01 Delta_et -0.1930734E+00 Pxc 0.6968577E+01 Qxc -0.4184082E+01 3,-1 26 3 -1 0.962987 -0.028170 -0.452343 Rho 0.5983323E-01 |GRAD(Rho)| 0.9221017E-16 GRAD(Rho)x 0.8674634E-16 GRAD(Rho)y -0.1350605E-16 GRAD(Rho)z 0.2820239E-16 Laplacian 0.2298691E+00 (-1/4)Del**2(Rho)) -0.5746729E-01 Diamond 0.1448413E+00 Metallicity 0.2743910E+01 Ellipticity 0.6275279E-02 Gb(Abramov) 0.6459237E-01 Vb(Abramov) -0.7171745E-01 Hb(Abramov) -0.7125083E-02 Ex_ueg -0.1728390E-01 Ec_ueg -0.2965223E-02 Delta_ex -0.1966964E-01 Delta_ec 0.6603653E-02 Delta_et -0.7281831E-01 Pxc 0.5828869E+01 Qxc -0.2978600E+01 3,-1 27 3 -1 -1.322851 -2.059162 -1.724430 Rho 0.2247156E+00 |GRAD(Rho)| 0.1735781E-13 GRAD(Rho)x 0.6284822E-14 GRAD(Rho)y 0.8743006E-14 GRAD(Rho)z 0.1361449E-13 Laplacian 0.8563432E+00 (-1/4)Del**2(Rho)) -0.2140858E+00 Diamond 0.2766065E+01 Metallicity 0.6683758E+01 Ellipticity 0.2721102E-01 Gb(Abramov) 0.3812068E+00 Vb(Abramov) -0.5483278E+00 Hb(Abramov) -0.1671210E+00 Ex_ueg -0.1009011E+00 Ec_ueg -0.1338895E-01 Delta_ex -0.1015212E+00 Delta_ec 0.1895218E-01 Delta_et -0.2604359E+00 Pxc 0.7536150E+01 Qxc -0.5356703E+01 3,-1 28 3 -1 -1.262222 -2.046666 -0.250396 Rho 0.2347298E+00 |GRAD(Rho)| 0.6605596E-12 GRAD(Rho)x 0.2048523E-12 GRAD(Rho)y 0.3392099E-12 GRAD(Rho)z -0.5284989E-12 Laplacian 0.8138863E+00 (-1/4)Del**2(Rho)) -0.2034716E+00 Diamond 0.2851711E+01 Metallicity 0.7562459E+01 Ellipticity 0.8973569E-02 Gb(Abramov) 0.3921053E+00 Vb(Abramov) -0.5807390E+00 Hb(Abramov) -0.1886337E+00 Ex_ueg -0.1069406E+00 Ec_ueg -0.1407556E-01 Delta_ex -0.9803548E-01 Delta_ec 0.1857851E-01 Delta_et -0.2591979E+00 Pxc 0.7597610E+01 Qxc -0.5276821E+01 3,-1 29 3 -1 -1.465573 -0.681070 -1.172826 Rho 0.1277465E+00 |GRAD(Rho)| 0.1264507E-15 GRAD(Rho)x 0.4439808E-16 GRAD(Rho)y 0.8193858E-16 GRAD(Rho)z 0.8546732E-16 Laplacian 0.4736357E+00 (-1/4)Del**2(Rho)) -0.1184089E+00 Diamond 0.7882469E+00 Metallicity 0.4714296E+01 Ellipticity 0.6145611E-01 Gb(Abramov) 0.1719751E+00 Vb(Abramov) -0.2255412E+00 Hb(Abramov) -0.5356614E-01 Ex_ueg -0.4751713E-01 Ec_ueg -0.7034580E-02 Delta_ex -0.4887690E-01 Delta_ec 0.1242542E-01 Delta_et -0.1612829E+00 Pxc 0.6754792E+01 Qxc -0.3933621E+01 3,-1 30 3 +1 -0.254015 1.572649 0.968386 Rho 0.1002131E-01 |GRAD(Rho)| 0.1048951E-13 GRAD(Rho)x 0.4503070E-15 GRAD(Rho)y -0.8174344E-14 GRAD(Rho)z -0.6557978E-14 Laplacian 0.3905671E-01 (-1/4)Del**2(Rho)) -0.9764178E-02 Diamond 0.1163835E-02 Metallicity 0.8218476E+00 Ellipticity -0.1379035E+01 Gb(Abramov) 0.7846896E-02 Vb(Abramov) -0.5929615E-02 Hb(Abramov) 0.1917282E-02 Ex_ueg -0.1595698E-02 Ec_ueg -0.3690138E-03 Delta_ex -0.1809664E-02 Delta_ec 0.4682940E-03 Delta_et -0.3391082E-02 Pxc 0.4324224E+01 Qxc -0.3864375E+01 3,+1 31 3 -1 -0.212912 2.331227 1.221981 Rho 0.1521191E-01 |GRAD(Rho)| 0.5166478E-15 GRAD(Rho)x -0.3383907E-15 GRAD(Rho)y -0.1605670E-15 GRAD(Rho)z -0.3558580E-15 Laplacian 0.5610423E-01 (-1/4)Del**2(Rho)) -0.1402606E-01 Diamond 0.7750145E-02 Metallicity 0.1147072E+01 Ellipticity 0.1600802E+00 Gb(Abramov) 0.1203219E-01 Vb(Abramov) -0.1003832E-01 Hb(Abramov) 0.1993871E-02 Ex_ueg -0.2783749E-02 Ec_ueg -0.6098006E-03 Delta_ex -0.3913983E-02 Delta_ec 0.2471706E-02 Delta_et -0.1848112E-01 Pxc 0.4565016E+01 Qxc -0.1583515E+01 3,-1 32 3 -1 -0.358411 0.831865 -0.423551 Rho 0.6836916E-01 |GRAD(Rho)| 0.2152329E-16 GRAD(Rho)x 0.1123674E-16 GRAD(Rho)y -0.1113848E-16 GRAD(Rho)z -0.1459184E-16 Laplacian 0.2625874E+00 (-1/4)Del**2(Rho)) -0.6564685E-01 Diamond 0.1946331E+00 Metallicity 0.2999897E+01 Ellipticity 0.5357293E-02 Gb(Abramov) 0.7658686E-01 Vb(Abramov) -0.8752687E-01 Hb(Abramov) -0.1094001E-01 Ex_ueg -0.2064740E-01 Ec_ueg -0.3452946E-02 Delta_ex -0.2314969E-01 Delta_ec 0.7346152E-02 Delta_et -0.8359943E-01 Pxc 0.5979646E+01 Qxc -0.3151267E+01 3,-1 33 3 +1 0.642438 0.683373 -0.735781 Rho 0.3357929E-01 |GRAD(Rho)| 0.6176061E-15 GRAD(Rho)x 0.4732582E-15 GRAD(Rho)y -0.2114964E-15 GRAD(Rho)z -0.3357578E-15 Laplacian 0.1284677E+00 (-1/4)Del**2(Rho)) -0.3211692E-01 Diamond 0.2105361E-01 Metallicity 0.1874728E+01 Ellipticity -0.2997033E+01 Gb(Abramov) 0.3144637E-01 Vb(Abramov) -0.3077581E-01 Hb(Abramov) 0.6705566E-03 Ex_ueg -0.8001051E-02 Ec_ueg -0.1529666E-02 Delta_ex -0.8345212E-02 Delta_ec 0.1633366E-02 Delta_et -0.1545974E-01 Pxc 0.5230587E+01 Qxc -0.5109210E+01 3,+1 34 3 -1 1.452678 0.786283 -1.346495 Rho 0.1288870E+00 |GRAD(Rho)| 0.3889241E-15 GRAD(Rho)x -0.1018066E-15 GRAD(Rho)y 0.3700789E-15 GRAD(Rho)z -0.6276175E-16 Laplacian 0.4820993E+00 (-1/4)Del**2(Rho)) -0.1205248E+00 Diamond 0.8116988E+00 Metallicity 0.4700655E+01 Ellipticity 0.5762542E-01 Gb(Abramov) 0.1747741E+00 Vb(Abramov) -0.2290235E+00 Hb(Abramov) -0.5424932E-01 Ex_ueg -0.4808361E-01 Ec_ueg -0.7106009E-02 Delta_ex -0.4986612E-01 Delta_ec 0.1263701E-01 Delta_et -0.1642976E+00 Pxc 0.6766612E+01 Qxc -0.3946038E+01 3,-1 35 3 -1 -1.121035 2.182335 -1.838851 Rho 0.2355653E+00 |GRAD(Rho)| 0.7072414E-15 GRAD(Rho)x 0.2516162E-15 GRAD(Rho)y -0.4340061E-15 GRAD(Rho)z 0.4985162E-15 Laplacian 0.9071958E+00 (-1/4)Del**2(Rho)) -0.2267990E+00 Diamond 0.3087227E+01 Metallicity 0.6824920E+01 Ellipticity 0.2563908E-01 Gb(Abramov) 0.4091801E+00 Vb(Abramov) -0.5915612E+00 Hb(Abramov) -0.1823811E+00 Ex_ueg -0.1074484E+00 Ec_ueg -0.1413309E-01 Delta_ex -0.1088025E+00 Delta_ec 0.1966375E-01 Delta_et -0.2700891E+00 Pxc 0.7602613E+01 Qxc -0.5533152E+01 3,-1 36 3 -1 -1.000911 2.212616 -0.345752 Rho 0.2386232E+00 |GRAD(Rho)| 0.1477915E-12 GRAD(Rho)x 0.3058418E-13 GRAD(Rho)y -0.8517021E-13 GRAD(Rho)z -0.1168459E-12 Laplacian 0.8505259E+00 (-1/4)Del**2(Rho)) -0.2126315E+00 Diamond 0.3006805E+01 Metallicity 0.7437837E+01 Ellipticity 0.4448022E-02 Gb(Abramov) 0.4053407E+00 Vb(Abramov) -0.5980499E+00 Hb(Abramov) -0.1927092E+00 Ex_ueg -0.1093122E+00 Ec_ueg -0.1434399E-01 Delta_ex -0.1027111E+00 Delta_ec 0.1900758E-01 Delta_et -0.2640539E+00 Pxc 0.7620765E+01 Qxc -0.5403693E+01 3,-1 37 3 -1 -0.443553 -0.739354 -0.380095 Rho 0.6269592E-01 |GRAD(Rho)| 0.3585378E-14 GRAD(Rho)x 0.1574724E-14 GRAD(Rho)y 0.2678239E-14 GRAD(Rho)z 0.1789475E-14 Laplacian 0.2415373E+00 (-1/4)Del**2(Rho)) -0.6038434E-01 Diamond 0.1620839E+00 Metallicity 0.2822892E+01 Ellipticity 0.9155638E-02 Gb(Abramov) 0.6866597E-01 Vb(Abramov) -0.7694761E-01 Hb(Abramov) -0.8281636E-02 Ex_ueg -0.1839518E-01 Ec_ueg -0.3127824E-02 Delta_ex -0.2091486E-01 Delta_ec 0.6930630E-02 Delta_et -0.7731573E-01 Pxc 0.5881143E+01 Qxc -0.3017743E+01 3,-1 38 3 -1 -0.632590 0.138265 2.165582 Rho 0.1683402E+00 |GRAD(Rho)| 0.3044182E-15 GRAD(Rho)x -0.1464732E-15 GRAD(Rho)y -0.2191823E-16 GRAD(Rho)z 0.2659618E-15 Laplacian 0.1048564E+01 (-1/4)Del**2(Rho)) -0.2621409E+00 Diamond 0.2803363E+01 Metallicity 0.3372859E+01 Ellipticity 0.4863234E-02 Gb(Abramov) 0.3221213E+00 Vb(Abramov) -0.3821018E+00 Hb(Abramov) -0.5998043E-01 Ex_ueg -0.6864922E-01 Ec_ueg -0.9627711E-02 Delta_ex -0.1189675E+00 Delta_ec 0.3137096E-01 Delta_et -0.4389049E+00 Pxc 0.7130378E+01 Qxc -0.3792280E+01 3,-1 39 3 -1 -1.393536 0.836540 -1.222632 Rho 0.1473673E+00 |GRAD(Rho)| 0.6203321E-15 GRAD(Rho)x 0.4161439E-15 GRAD(Rho)y 0.4575333E-15 GRAD(Rho)z 0.4795223E-16 Laplacian 0.5526412E+00 (-1/4)Del**2(Rho)) -0.1381603E+00 Diamond 0.1102453E+01 Metallicity 0.5126708E+01 Ellipticity 0.6243505E-01 Gb(Abramov) 0.2101581E+00 Vb(Abramov) -0.2821559E+00 Hb(Abramov) -0.7199782E-01 Ex_ueg -0.5748925E-01 Ec_ueg -0.8275199E-02 Delta_ex -0.5915313E-01 Delta_ec 0.1419438E-01 Delta_et -0.1887347E+00 Pxc 0.6947175E+01 Qxc -0.4167363E+01 3,-1 40 3 +1 1.750877 -0.487231 1.126499 Rho 0.5431969E-02 |GRAD(Rho)| 0.1003301E-15 GRAD(Rho)x -0.8385965E-16 GRAD(Rho)y 0.3130464E-16 GRAD(Rho)z -0.4531796E-16 Laplacian 0.2257997E-01 (-1/4)Del**2(Rho)) -0.5644992E-02 Diamond 0.6029046E-03 Metallicity 0.5122540E+00 Ellipticity -0.3220162E+01 Gb(Abramov) 0.4245273E-02 Vb(Abramov) -0.2845554E-02 Hb(Abramov) 0.1399719E-02 Ex_ueg -0.7052257E-03 Ec_ueg -0.1655493E-03 Delta_ex -0.1152727E-02 Delta_ec 0.7322142E-03 Delta_et -0.4068168E-02 Pxc 0.4259913E+01 Qxc -0.1574303E+01 3,+1 41 3 -1 0.017490 0.123507 1.220511 Rho 0.1073563E+00 |GRAD(Rho)| 0.7534703E-12 GRAD(Rho)x 0.6033417E-12 GRAD(Rho)y 0.2047779E-13 GRAD(Rho)z -0.4508624E-12 Laplacian 0.4970100E+00 (-1/4)Del**2(Rho)) -0.1242525E+00 Diamond 0.7768312E+00 Metallicity 0.3362231E+01 Ellipticity 0.9405372E-02 Gb(Abramov) 0.1524626E+00 Vb(Abramov) -0.1806727E+00 Hb(Abramov) -0.2821010E-01 Ex_ueg -0.3768385E-01 Ec_ueg -0.5772787E-02 Delta_ex -0.5085587E-01 Delta_ec 0.1651569E-01 Delta_et -0.2119604E+00 Pxc 0.6527844E+01 Qxc -0.3079245E+01 3,-1 42 3 -1 0.411489 -0.317798 2.163837 Rho 0.1299287E+00 |GRAD(Rho)| 0.7111586E-16 GRAD(Rho)x -0.5597621E-16 GRAD(Rho)y 0.3516010E-16 GRAD(Rho)z -0.2622778E-16 Laplacian 0.6320293E+00 (-1/4)Del**2(Rho)) -0.1580073E+00 Diamond 0.1311348E+01 Metallicity 0.3633997E+01 Ellipticity 0.9145876E-01 Gb(Abramov) 0.2010379E+00 Vb(Abramov) -0.2440685E+00 Hb(Abramov) -0.4303060E-01 Ex_ueg -0.4860251E-01 Ec_ueg -0.7171330E-02 Delta_ex -0.6835891E-01 Delta_ec 0.2163732E-01 Delta_et -0.2912221E+00 Pxc 0.6777335E+01 Qxc -0.3159306E+01 3,-1 43 3 -1 0.330092 0.764292 2.046104 Rho 0.1295240E+00 |GRAD(Rho)| 0.6237931E-12 GRAD(Rho)x -0.5781183E-12 GRAD(Rho)y -0.1548391E-12 GRAD(Rho)z 0.1758464E-12 Laplacian 0.6237191E+00 (-1/4)Del**2(Rho)) -0.1559298E+00 Diamond 0.1283468E+01 Metallicity 0.3663316E+01 Ellipticity 0.8260915E-01 Gb(Abramov) 0.1991565E+00 Vb(Abramov) -0.2423833E+00 Hb(Abramov) -0.4322676E-01 Ex_ueg -0.4840074E-01 Ec_ueg -0.7145943E-02 Delta_ex -0.6734241E-01 Delta_ec 0.2124172E-01 Delta_et -0.2855329E+00 Pxc 0.6773177E+01 Qxc -0.3170289E+01 3,-1 44 3 -1 2.450334 -0.168084 -1.912542 Rho 0.2255159E+00 |GRAD(Rho)| 0.5389874E-15 GRAD(Rho)x -0.2043721E-15 GRAD(Rho)y 0.4876877E-16 GRAD(Rho)z 0.4963478E-15 Laplacian 0.8566736E+00 (-1/4)Del**2(Rho)) -0.2141684E+00 Diamond 0.2781462E+01 Metallicity 0.6720884E+01 Ellipticity 0.2668604E-01 Gb(Abramov) 0.3826791E+00 Vb(Abramov) -0.5511898E+00 Hb(Abramov) -0.1685107E+00 Ex_ueg -0.1013805E+00 Ec_ueg -0.1344362E-01 Delta_ex -0.1016686E+00 Delta_ec 0.1896542E-01 Delta_et -0.2607640E+00 Pxc 0.7541165E+01 Qxc -0.5360733E+01 3,-1 45 3 -1 2.515394 -0.104722 -0.442296 Rho 0.2352526E+00 |GRAD(Rho)| 0.1417984E-13 GRAD(Rho)x -0.9245155E-14 GRAD(Rho)y -0.1041495E-15 GRAD(Rho)z -0.1075100E-13 Laplacian 0.8142593E+00 (-1/4)Del**2(Rho)) -0.2035648E+00 Diamond 0.2862999E+01 Metallicity 0.7587076E+01 Ellipticity 0.9493189E-02 Gb(Abramov) 0.3931202E+00 Vb(Abramov) -0.5826755E+00 Hb(Abramov) -0.1895553E+00 Ex_ueg -0.1072583E+00 Ec_ueg -0.1411155E-01 Delta_ex -0.9814980E-01 Delta_ec 0.1859783E-01 Delta_et -0.2595923E+00 Pxc 0.7600743E+01 Qxc -0.5277486E+01 3,-1 46 3 -1 0.652124 -1.541315 2.829052 Rho 0.3388186E+00 |GRAD(Rho)| 0.1092893E-13 GRAD(Rho)x -0.5761971E-15 GRAD(Rho)y 0.8296219E-14 GRAD(Rho)z -0.7091005E-14 Laplacian -0.1725938E+01 (-1/4)Del**2(Rho)) 0.4314845E+00 Diamond 0.6394090E+01 Metallicity -0.6574561E+01 Ellipticity 0.9502021E-02 Gb(Abramov) 0.1851472E+00 Vb(Abramov) -0.8017788E+00 Hb(Abramov) -0.6166316E+00 Ex_ueg -0.1744515E+00 Ec_ueg -0.2153885E-01 Delta_ex 0.1759875E+00 Delta_ec 0.5982961E-01 Delta_et -0.1455337E+01 Pxc 0.8099389E+01 Qxc 0.2941478E+01 3,-1 47 3 -1 0.463950 2.165644 1.941482 Rho 0.3355801E+00 |GRAD(Rho)| 0.2889362E-15 GRAD(Rho)x -0.2032286E-15 GRAD(Rho)y -0.2043365E-15 GRAD(Rho)z 0.2070826E-16 Laplacian -0.1704310E+01 (-1/4)Del**2(Rho)) 0.4260775E+00 Diamond 0.6232304E+01 Metallicity -0.6552266E+01 Ellipticity 0.7947513E-02 Gb(Abramov) 0.1812439E+00 Vb(Abramov) -0.7885653E+00 Hb(Abramov) -0.6073214E+00 Ex_ueg -0.1722318E+00 Ec_ueg -0.2129755E-01 Delta_ex 0.1731634E+00 Delta_ec 0.5901970E-01 Delta_et -0.1430238E+01 Pxc 0.8086928E+01 Qxc 0.2933993E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 39 29 25 34 35 36 32 22 28 27 37 23 44 45 26 24 31 41 42 38 43 46 47 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 9 11 13 14 14 14 15 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 15 18 14 15 16 17 19 18 1.933329 1.966894 1.926021 1.961959 1.749598 1.746990 2.260687 1.944989 1.726647 1.741072 2.276939 1.945943 1.739705 1.725862 2.295701 3.176575 2.196762 1.746473 1.685302 1.573188 1.687678 0.975636 0.979788 1.933832 1.967555 1.926504 1.962588 1.749602 1.747039 2.261039 1.945557 1.726717 1.741081 2.277480 1.946486 1.739710 1.725926 2.296333 3.210894 2.253586 1.746504 1.685691 1.573202 1.688231 0.975788 0.979898 23 23 23 23 20 21 27 23 21 20 27 23 20 21 27 35 29 22 21 20 21 17 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O W Mo O Mo O O O O O O O Si O O O H H -0.9455 -0.9446 2.3438 2.1943 -0.9285 2.2020 -0.7019 -0.7052 -0.6992 -0.7897 -0.8113 -0.7085 -1.1827 1.7714 -0.8345 -1.0492 -0.8409 0.3091 0.3211 1.9489 1.9498 2.1202 1.9782 1.9509 1.9752 1.9810 1.9746 1.9804 1.9619 1.9673 1.9739 1.8964 2.4412 1.8660 1.8941 1.8617 0.5733 0.5767 4.9636 4.9612 6.1300 6.1284 4.9465 6.1251 4.6862 4.6987 4.6843 4.7935 4.8078 4.7030 5.2570 7.2032 4.9364 5.1309 4.9471 0.1176 0.1022 0.0330 0.0336 3.3791 3.6992 0.0311 3.6978 0.0347 0.0319 0.0345 0.0343 0.0362 0.0316 0.0292 0.5842 0.0321 0.0242 0.0321 0.0000 0.0000 0.0000 0.0000 14.0270 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 18 19 O O W Mo O Mo O O O O O O O Si O O O H H -1.067320 -1.063540 2.399975 3.075095 -1.194850 3.076956 -0.992083 -0.989731 -0.983045 -0.838520 -0.822000 -0.994322 -1.194515 1.762744 -0.598738 -1.098707 -0.617646 0.061084 0.079164 -0.875192 -0.862439 1.902799 2.307869 -0.963343 2.308816 -0.739775 -0.765609 -0.730845 -0.712828 -0.689628 -0.769182 -0.884797 1.451687 -0.768592 -1.097610 -0.797995 0.337124 0.349539 -0.922285 -0.912597 1.953822 2.314813 -1.008373 2.312642 -0.711922 -0.753646 -0.707307 -0.709780 -0.705090 -0.754139 -0.829156 1.323786 -0.718168 -1.074710 -0.870010 0.437132 0.334988 2.67265788 -2.10877488 -2.24201954 4.07635662 -1.58830257 1.51335069 6.29178429 15.04506829 -4.29447106 -13.45676572 -111.3402 134.2790 -40.0187 -127.4738 -7.2248 -151.7786 Apr24-2024 11:04:45 Nodes: 1 Procs: 1 Apr24-2024 11:04:45 Nodes: 1 Procs: 1 0 Apr24-2024 11:04:46 Nodes: 1 Procs: 1 Apr24-2024 11:04:46 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 11:04:47 Nodes: 1 Procs: 1 Apr24-2024 11:04:47 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 11:04:48 Nodes: 1 Procs: 1 Apr24-2024 11:04:49 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 11:04:50 Nodes: 1 Procs: 1 Apr24-2024 11:04:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr24-2024 11:04:51 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -5.27788022 -5.49446258 -5.46058565 -5.55993873 -5.57097177 -5.57354637 -5.57411539 -5.57447616 -5.57497172 -5.57507023 -5.57509547 -5.57507550 -5.57512744 -5.57522072 -5.57529432 -5.57550995 -5.57634940 -5.57731476 -5.57754097 -5.57756600 -5.57761331 -5.57774071 -5.57776047 GEOMETRY CONVERGED