ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 15:09:38 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 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 15:09:38 Nodes: 1 Procs: 1 Apr24-2024 15:09:38 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 15:09:38 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.03 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 15:09:38 Nodes: 1 Procs: 1 Apr24-2024 15:09:38 Nodes: 1 Procs: 1 0 Apr24-2024 15:09:38 Nodes: 1 Procs: 1 Apr24-2024 15:09:39 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 15:09:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.01 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 Apr24-2024 15:09:38 Nodes: 1 Procs: 1 Apr24-2024 15:09:38 Nodes: 1 Procs: 1 0 Apr24-2024 15:09:38 Nodes: 1 Procs: 1 Apr24-2024 15:09:39 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 15:09:39 Nodes: 1 Procs: 1 Apr24-2024 15:09:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 15:09:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.20 0.02 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 15:09:38 Nodes: 1 Procs: 1 Apr24-2024 15:09:38 Nodes: 1 Procs: 1 0 Apr24-2024 15:09:38 Nodes: 1 Procs: 1 Apr24-2024 15:09:39 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 15:09:39 Nodes: 1 Procs: 1 Apr24-2024 15:09:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 15:09:41 Nodes: 1 Procs: 1 Apr24-2024 15:09:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 15:09:43 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) 0.41 0.03 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 15:09:38 Nodes: 1 Procs: 1 Apr24-2024 15:09:38 Nodes: 1 Procs: 1 0 Apr24-2024 15:09:38 Nodes: 1 Procs: 1 Apr24-2024 15:09:39 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 15:09:39 Nodes: 1 Procs: 1 Apr24-2024 15:09:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 15:09:41 Nodes: 1 Procs: 1 Apr24-2024 15:09:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 15:09:43 Nodes: 1 Procs: 1 Apr24-2024 15:09:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr24-2024 15:09:44 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1075.4741000000001 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-2.462843 0.737592 -0.311576 2.907154 4.815316 -0.336156 -0.673349 0.386379 1.590541 0.984463 0.790402 -2.799784 -0.466670 0.762660 2.218794 -0.868059 3.172669 -0.438130 -0.077377 -2.451689 -1.262738 -0.115406 -2.787269 2.371701 0.080881 0.101360 0.027462 1.417581 1.720351 -0.372472 2.799243 1 3 -3 -2.700682 2.697086 1.792617 Rho 0.3193983E+03 3,-3 2 3 -3 2.477002 1.218803 -0.636596 Rho 0.3188346E+03 3,-3 3 3 -3 1.212241 -4.234141 0.438213 Rho 0.3192992E+03 3,-3 4 3 -3 -1.487084 -0.335246 1.403707 Rho 0.3187572E+03 3,-3 5 3 -3 1.442924 3.819859 -1.012387 Rho 0.3193144E+03 3,-3 6 3 -3 -4.022518 3.410499 -0.585887 Rho 0.3193858E+03 3,-3 7 3 -3 3.319104 -0.456209 1.679848 Rho 0.3192392E+03 3,-3 8 3 -3 -1.033747 -2.613125 0.106932 Rho 0.3189181E+03 3,-3 9 3 -3 0.530348 -3.252634 -2.134994 Rho 0.3193034E+03 3,-3 10 3 -3 -1.166115 2.781719 -0.766158 Rho 0.3189126E+03 3,-3 11 3 -3 -3.302317 0.613590 -0.236954 Rho 0.3190017E+03 3,-3 12 3 -3 0.885051 -0.840456 0.226967 Rho 0.3186602E+03 3,-3 13 3 -3 -3.855322 -2.152815 0.386598 Rho 0.3194464E+03 3,-3 14 3 -3 -2.346391 -1.286406 -1.855312 Rho 0.3194455E+03 3,-3 15 3 -3 2.675963 -2.141670 -0.758711 Rho 0.3189428E+03 3,-3 16 3 -3 0.507873 1.542904 -2.462843 Rho 0.3193052E+03 3,-3 17 3 -3 0.737592 -0.311576 2.907154 Rho 0.3185786E+03 3,-3 18 3 -3 4.815316 -0.336156 -0.673349 Rho 0.3192793E+03 3,-3 19 3 -3 0.386379 1.590541 0.984463 Rho 0.3187260E+03 3,-3 20 3 -3 0.790402 -2.799784 -0.466670 Rho 0.4361415E+07 3,-3 21 3 -3 0.762660 2.218794 -0.868059 Rho 0.4361415E+07 3,-3 22 3 -3 3.172669 -0.438130 -0.077377 Rho 0.4361416E+07 3,-3 23 3 -3 -2.451689 -1.262738 -0.115406 Rho 0.1240647E+06 3,-3 24 3 -3 -2.787269 2.371701 0.080881 Rho 0.1240651E+06 3,-3 25 3 -3 0.101360 0.027462 1.417581 Rho 0.1943352E+04 3,-3 26 3 -3 1.720351 -0.372472 2.799243 Rho 0.4472939E+00 3,-3 27 3 -1 -3.203980 -1.739247 0.152687 Rho 0.2289068E+00 |GRAD(Rho)| 0.7787277E-14 GRAD(Rho)x -0.8212831E-15 GRAD(Rho)y 0.1060458E-14 GRAD(Rho)z -0.7670893E-14 Laplacian 0.8005463E+00 (-1/4)Del**2(Rho)) -0.2001366E+00 Diamond 0.2705504E+01 Metallicity 0.7373229E+01 Ellipticity 0.2750663E-01 Gb(Abramov) 0.3793665E+00 Vb(Abramov) -0.5585964E+00 Hb(Abramov) -0.1792299E+00 Ex_ueg -0.1034181E+00 Ec_ueg -0.1367564E-01 Delta_ex -0.9571271E-01 Delta_ec 0.1824501E-01 Delta_et -0.2535451E+00 Pxc 0.7562212E+01 Qxc -0.5245966E+01 3,-1 28 3 +1 -1.386650 1.314918 0.629757 Rho 0.5404034E-02 |GRAD(Rho)| 0.5018243E-16 GRAD(Rho)x -0.2560451E-16 GRAD(Rho)y 0.4017719E-16 GRAD(Rho)z 0.1576321E-16 Laplacian 0.1930763E-01 (-1/4)Del**2(Rho)) -0.4826908E-02 Diamond 0.2409529E-03 Metallicity 0.5939469E+00 Ellipticity -0.1188363E+01 Gb(Abramov) 0.3695760E-02 Vb(Abramov) -0.2564612E-02 Hb(Abramov) 0.1131148E-02 Ex_ueg -0.7003942E-03 Ec_ueg -0.1643413E-03 Delta_ex -0.7578034E-03 Delta_ec 0.2210149E-03 Delta_et -0.1383603E-02 Pxc 0.4261828E+01 Qxc -0.3428744E+01 3,+1 29 3 -1 -1.921792 2.577691 -0.356338 Rho 0.1550792E+00 |GRAD(Rho)| 0.1148946E-12 GRAD(Rho)x -0.1030343E-12 GRAD(Rho)y -0.2033055E-13 GRAD(Rho)z 0.4659788E-13 Laplacian 0.6337082E+00 (-1/4)Del**2(Rho)) -0.1584271E+00 Diamond 0.1313213E+01 Metallicity 0.4867577E+01 Ellipticity 0.3149497E-01 Gb(Abramov) 0.2341440E+00 Vb(Abramov) -0.3098610E+00 Hb(Abramov) -0.7571697E-01 Ex_ueg -0.6153511E-01 Ec_ueg -0.8769442E-02 Delta_ex -0.6839192E-01 Delta_ec 0.1554744E-01 Delta_et -0.2069445E+00 Pxc 0.7016992E+01 Qxc -0.4398919E+01 3,-1 30 3 -1 -2.741796 2.546334 0.997064 Rho 0.2238338E+00 |GRAD(Rho)| 0.4735090E-15 GRAD(Rho)x 0.3896352E-16 GRAD(Rho)y 0.2069877E-15 GRAD(Rho)z 0.4240857E-15 Laplacian 0.7981485E+00 (-1/4)Del**2(Rho)) -0.1995371E+00 Diamond 0.2619433E+01 Metallicity 0.7124244E+01 Ellipticity 0.1726653E-02 Gb(Abramov) 0.3699499E+00 Vb(Abramov) -0.5403628E+00 Hb(Abramov) -0.1704128E+00 Ex_ueg -0.1003735E+00 Ec_ueg -0.1332875E-01 Delta_ex -0.9483806E-01 Delta_ec 0.1824249E-01 Delta_et -0.2529326E+00 Pxc 0.7530603E+01 Qxc -0.5198745E+01 3,-1 31 3 -1 -3.448508 2.928100 -0.273806 Rho 0.2227519E+00 |GRAD(Rho)| 0.5031796E-15 GRAD(Rho)x -0.4308619E-15 GRAD(Rho)y 0.1404042E-15 GRAD(Rho)z -0.2187107E-15 Laplacian 0.7789731E+00 (-1/4)Del**2(Rho)) -0.1947433E+00 Diamond 0.2538704E+01 Metallicity 0.7240910E+01 Ellipticity 0.7759507E-02 Gb(Abramov) 0.3648486E+00 Vb(Abramov) -0.5349539E+00 Hb(Abramov) -0.1701053E+00 Ex_ueg -0.9972721E-01 Ec_ueg -0.1325496E-01 Delta_ex -0.9242647E-01 Delta_ec 0.1779792E-01 Delta_et -0.2465768E+00 Pxc 0.7523767E+01 Qxc -0.5193104E+01 3,-1 32 3 -1 -1.690381 -1.956855 -0.003569 Rho 0.1237462E+00 |GRAD(Rho)| 0.8070176E-12 GRAD(Rho)x 0.5938164E-12 GRAD(Rho)y -0.5395156E-12 GRAD(Rho)z 0.8707704E-13 Laplacian 0.4927533E+00 (-1/4)Del**2(Rho)) -0.1231883E+00 Diamond 0.7897501E+00 Metallicity 0.4297377E+01 Ellipticity 0.2482180E-02 Gb(Abramov) 0.1703567E+00 Vb(Abramov) -0.2175250E+00 Hb(Abramov) -0.4716834E-01 Ex_ueg -0.4554363E-01 Ec_ueg -0.6784742E-02 Delta_ex -0.5046832E-01 Delta_ec 0.1303529E-01 Delta_et -0.1683247E+00 Pxc 0.6712654E+01 Qxc -0.3871669E+01 3,-1 33 3 +1 -0.551544 -1.273381 0.516825 Rho 0.1451972E-01 |GRAD(Rho)| 0.2619256E-16 GRAD(Rho)x -0.1444477E-16 GRAD(Rho)y 0.1764168E-16 GRAD(Rho)z 0.1289068E-16 Laplacian 0.6305301E-01 (-1/4)Del**2(Rho)) -0.1576325E-01 Diamond 0.2757281E-02 Metallicity 0.9444334E+00 Ellipticity -0.1304263E+01 Gb(Abramov) 0.1299006E-01 Vb(Abramov) -0.1021686E-01 Hb(Abramov) 0.2773194E-02 Ex_ueg -0.2616152E-02 Ec_ueg -0.5771029E-03 Delta_ex -0.3142611E-02 Delta_ec 0.6082346E-03 Delta_et -0.4919429E-02 Pxc 0.4533250E+01 Qxc -0.5166774E+01 3,+1 34 3 -1 -0.179793 -2.679732 -0.167269 Rho 0.1482108E+00 |GRAD(Rho)| 0.2860909E-13 GRAD(Rho)x 0.2718759E-13 GRAD(Rho)y -0.5113138E-14 GRAD(Rho)z -0.7291829E-14 Laplacian 0.5984396E+00 (-1/4)Del**2(Rho)) -0.1496099E+00 Diamond 0.1198868E+01 Metallicity 0.4779610E+01 Ellipticity 0.3852558E-01 Gb(Abramov) 0.2189194E+00 Vb(Abramov) -0.2882289E+00 Hb(Abramov) -0.6930952E-01 Ex_ueg -0.5792838E-01 Ec_ueg -0.8329076E-02 Delta_ex -0.6411290E-01 Delta_ec 0.1529201E-01 Delta_et -0.2033676E+00 Pxc 0.6954959E+01 Qxc -0.4192574E+01 3,-1 35 3 -1 0.828283 -1.775735 -0.086715 Rho 0.1005866E+00 |GRAD(Rho)| 0.2833460E-15 GRAD(Rho)x 0.1365629E-16 GRAD(Rho)y 0.2701290E-15 GRAD(Rho)z 0.8443224E-16 Laplacian 0.4019796E+00 (-1/4)Del**2(Rho)) -0.1004949E+00 Diamond 0.4986618E+00 Metallicity 0.3729432E+01 Ellipticity 0.8828221E-01 Gb(Abramov) 0.1294614E+00 Vb(Abramov) -0.1584280E+00 Hb(Abramov) -0.2896652E-01 Ex_ueg -0.3454925E-01 Ec_ueg -0.5360600E-02 Delta_ex -0.3914544E-01 Delta_ec 0.1104839E-01 Delta_et -0.1372220E+00 Pxc 0.6445033E+01 Qxc -0.3543092E+01 3,-1 36 3 +1 1.761723 -0.429880 1.566202 Rho 0.1100886E-01 |GRAD(Rho)| 0.2008399E-16 GRAD(Rho)x -0.1647987E-16 GRAD(Rho)y 0.1477225E-17 GRAD(Rho)z 0.1138412E-16 Laplacian 0.4372980E-01 (-1/4)Del**2(Rho)) -0.1093245E-01 Diamond 0.1426644E-02 Metallicity 0.8584980E+00 Ellipticity -0.1375625E+01 Gb(Abramov) 0.8852547E-02 Vb(Abramov) -0.6772645E-02 Hb(Abramov) 0.2079902E-02 Ex_ueg -0.1808734E-02 Ec_ueg -0.4140098E-03 Delta_ex -0.2059090E-02 Delta_ec 0.4921642E-03 Delta_et -0.3673617E-02 Pxc 0.4368818E+01 Qxc -0.4183745E+01 3,+1 37 3 +1 1.263581 0.598083 0.066411 Rho 0.1368707E-01 |GRAD(Rho)| 0.2997588E-16 GRAD(Rho)x -0.1107373E-16 GRAD(Rho)y 0.2112653E-16 GRAD(Rho)z 0.1815478E-16 Laplacian 0.5861466E-01 (-1/4)Del**2(Rho)) -0.1465367E-01 Diamond 0.2255109E-02 Metallicity 0.9207128E+00 Ellipticity -0.1247660E+01 Gb(Abramov) 0.1201775E-01 Vb(Abramov) -0.9381827E-02 Hb(Abramov) 0.2635919E-02 Ex_ueg -0.2418051E-02 Ec_ueg -0.5379994E-03 Delta_ex -0.2848009E-02 Delta_ec 0.5190498E-03 Delta_et -0.4190153E-02 Pxc 0.4494524E+01 Qxc -0.5486966E+01 3,+1 38 3 -1 4.059763 -0.383686 -0.399381 Rho 0.2351831E+00 |GRAD(Rho)| 0.6994255E-15 GRAD(Rho)x -0.6960578E-15 GRAD(Rho)y -0.2219226E-16 GRAD(Rho)z 0.6486239E-16 Laplacian 0.8861985E+00 (-1/4)Del**2(Rho)) -0.2215496E+00 Diamond 0.3026883E+01 Metallicity 0.6967745E+01 Ellipticity 0.1552778E-01 Gb(Abramov) 0.4049833E+00 Vb(Abramov) -0.5884170E+00 Hb(Abramov) -0.1834337E+00 Ex_ueg -0.1072161E+00 Ec_ueg -0.1410677E-01 Delta_ex -0.1063321E+00 Delta_ec 0.1938389E-01 Delta_et -0.2669648E+00 Pxc 0.7600327E+01 Qxc -0.5485590E+01 3,-1 39 3 -1 2.785076 0.440819 -0.372892 Rho 0.1626326E+00 |GRAD(Rho)| 0.2561232E-15 GRAD(Rho)x -0.2447993E-15 GRAD(Rho)y -0.7510811E-16 GRAD(Rho)z 0.5583641E-17 Laplacian 0.6577617E+00 (-1/4)Del**2(Rho)) -0.1644404E+00 Diamond 0.1464420E+01 Metallicity 0.5076417E+01 Ellipticity 0.4309617E-01 Gb(Abramov) 0.2487550E+00 Vb(Abramov) -0.3330696E+00 Hb(Abramov) -0.8431456E-01 Ex_ueg -0.6556347E-01 Ec_ueg -0.9257027E-02 Delta_ex -0.7202312E-01 Delta_ec 0.1628162E-01 Delta_et -0.2188811E+00 Pxc 0.7082562E+01 Qxc -0.4423583E+01 3,-1 40 3 -1 -3.046154 1.435291 -0.079385 Rho 0.1628784E+00 |GRAD(Rho)| 0.5233098E-11 GRAD(Rho)x -0.1366886E-11 GRAD(Rho)y -0.4978018E-11 GRAD(Rho)z -0.8580701E-12 Laplacian 0.6448192E+00 (-1/4)Del**2(Rho)) -0.1612048E+00 Diamond 0.1420111E+01 Metallicity 0.5191356E+01 Ellipticity 0.3974338E-01 Gb(Abramov) 0.2469485E+00 Vb(Abramov) -0.3326921E+00 Hb(Abramov) -0.8574366E-01 Ex_ueg -0.6569559E-01 Ec_ueg -0.9272948E-02 Delta_ex -0.7047091E-01 Delta_ec 0.1566668E-01 Delta_et -0.2099014E+00 Pxc 0.7084650E+01 Qxc -0.4498139E+01 3,-1 41 3 -1 1.658057 1.674899 -0.732843 Rho 0.1206426E+00 |GRAD(Rho)| 0.2148024E-14 GRAD(Rho)x -0.1802188E-14 GRAD(Rho)y 0.1117629E-14 GRAD(Rho)z -0.3420946E-15 Laplacian 0.4956331E+00 (-1/4)Del**2(Rho)) -0.1239083E+00 Diamond 0.7823764E+00 Metallicity 0.4095317E+01 Ellipticity 0.1451186E-01 Gb(Abramov) 0.1671795E+00 Vb(Abramov) -0.2104507E+00 Hb(Abramov) -0.4327119E-01 Ex_ueg -0.4402704E-01 Ec_ueg -0.6591658E-02 Delta_ex -0.5061413E-01 Delta_ec 0.1347303E-01 Delta_et -0.1736967E+00 Pxc 0.6679205E+01 Qxc -0.3756699E+01 3,-1 42 3 -1 1.986333 -0.634274 0.090573 Rho 0.5466375E-01 |GRAD(Rho)| 0.9082004E-17 GRAD(Rho)x 0.7117618E-17 GRAD(Rho)y 0.4505368E-17 GRAD(Rho)z -0.3394696E-17 Laplacian 0.2163304E+00 (-1/4)Del**2(Rho)) -0.5408261E-01 Diamond 0.1208711E+00 Metallicity 0.2508002E+01 Ellipticity 0.2560799E-01 Gb(Abramov) 0.5866163E-01 Vb(Abramov) -0.6324064E-01 Hb(Abramov) -0.4579017E-02 Ex_ueg -0.1532208E-01 Ec_ueg -0.2674246E-02 Delta_ex -0.1810036E-01 Delta_ec 0.6241436E-02 Delta_et -0.6728088E-01 Pxc 0.5729495E+01 Qxc -0.2900031E+01 3,-1 43 3 -1 2.249459 -0.396812 2.341068 Rho 0.2479647E-01 |GRAD(Rho)| 0.3308509E-16 GRAD(Rho)x 0.2348536E-16 GRAD(Rho)y 0.5865981E-18 GRAD(Rho)z -0.2329629E-16 Laplacian 0.8361550E-01 (-1/4)Del**2(Rho)) -0.2090388E-01 Diamond 0.2357396E-01 Metallicity 0.1737706E+01 Ellipticity 0.6575451E-01 Gb(Abramov) 0.1999005E-01 Vb(Abramov) -0.1907622E-01 Hb(Abramov) 0.9138276E-03 Ex_ueg -0.5340374E-02 Ec_ueg -0.1078472E-02 Delta_ex -0.6590122E-02 Delta_ec 0.3920306E-02 Delta_et -0.3394159E-01 Pxc 0.4951794E+01 Qxc -0.1681022E+01 3,-1 44 3 -1 -0.258462 2.504391 -0.797185 Rho 0.1165386E+00 |GRAD(Rho)| 0.1001616E-15 GRAD(Rho)x 0.9885213E-16 GRAD(Rho)y -0.1331875E-16 GRAD(Rho)z -0.9121698E-17 Laplacian 0.4774194E+00 (-1/4)Del**2(Rho)) -0.1193549E+00 Diamond 0.7229254E+00 Metallicity 0.4013247E+01 Ellipticity 0.2380876E-01 Gb(Abramov) 0.1594033E+00 Vb(Abramov) -0.1994518E+00 Hb(Abramov) -0.4004847E-01 Ex_ueg -0.4204148E-01 Ec_ueg -0.6337360E-02 Delta_ex -0.4835589E-01 Delta_ec 0.1308273E-01 Delta_et -0.1676240E+00 Pxc 0.6633911E+01 Qxc -0.3696163E+01 3,-1 45 3 -1 1.019345 -3.576259 0.023621 Rho 0.2378512E+00 |GRAD(Rho)| 0.1169219E-14 GRAD(Rho)x 0.8811853E-16 GRAD(Rho)y -0.1042569E-14 GRAD(Rho)z 0.5218807E-15 Laplacian 0.8599396E+00 (-1/4)Del**2(Rho)) -0.2149849E+00 Diamond 0.3020618E+01 Metallicity 0.7316793E+01 Ellipticity 0.2776839E-01 Gb(Abramov) 0.4054900E+00 Vb(Abramov) -0.5959950E+00 Hb(Abramov) -0.1905051E+00 Ex_ueg -0.1088409E+00 Ec_ueg -0.1429070E-01 Delta_ex -0.1037192E+00 Delta_ec 0.1916284E-01 Delta_et -0.2658586E+00 Pxc 0.7616206E+01 Qxc -0.5412517E+01 3,-1 46 3 -1 -2.878561 -0.271583 -0.165448 Rho 0.9762674E-01 |GRAD(Rho)| 0.2380833E-15 GRAD(Rho)x -0.1039801E-15 GRAD(Rho)y 0.2141638E-15 GRAD(Rho)z -0.2376139E-17 Laplacian 0.3909772E+00 (-1/4)Del**2(Rho)) -0.9774430E-01 Diamond 0.4723005E+00 Metallicity 0.3648181E+01 Ellipticity 0.2782842E-01 Gb(Abramov) 0.1245943E+00 Vb(Abramov) -0.1514444E+00 Hb(Abramov) -0.2685005E-01 Ex_ueg -0.3320041E-01 Ec_ueg -0.5181514E-02 Delta_ex -0.3788827E-01 Delta_ec 0.1095767E-01 Delta_et -0.1354613E+00 Pxc 0.6407473E+01 Qxc -0.3457695E+01 3,-1 47 3 -1 -0.556982 -0.127599 1.403727 Rho 0.1460283E+00 |GRAD(Rho)| 0.1067312E-12 GRAD(Rho)x 0.9531648E-13 GRAD(Rho)y 0.4794811E-13 GRAD(Rho)z 0.2699740E-14 Laplacian 0.8067744E+00 (-1/4)Del**2(Rho)) -0.2016936E+00 Diamond 0.1914098E+01 Metallicity 0.3458779E+01 Ellipticity 0.3143164E-01 Gb(Abramov) 0.2507313E+00 Vb(Abramov) -0.2997691E+00 Hb(Abramov) -0.4903772E-01 Ex_ueg -0.5679382E-01 Ec_ueg -0.8189755E-02 Delta_ex -0.8948892E-01 Delta_ec 0.2670787E-01 Delta_et -0.3677215E+00 Pxc 0.6934740E+01 Qxc -0.3350657E+01 3,-1 48 3 -1 0.378403 -0.111744 2.025854 Rho 0.1407642E+00 |GRAD(Rho)| 0.2980758E-15 GRAD(Rho)x -0.1808753E-15 GRAD(Rho)y 0.9011178E-16 GRAD(Rho)z -0.2191191E-15 Laplacian 0.7159799E+00 (-1/4)Del**2(Rho)) -0.1789950E+00 Diamond 0.1634895E+01 Metallicity 0.3666060E+01 Ellipticity 0.8731155E-01 Gb(Abramov) 0.2286977E+00 Vb(Abramov) -0.2784004E+00 Hb(Abramov) -0.4970273E-01 Ex_ueg -0.5408060E-01 Ec_ueg -0.7854939E-02 Delta_ex -0.7885338E-01 Delta_ec 0.2407770E-01 Delta_et -0.3294105E+00 Pxc 0.6884917E+01 Qxc -0.3274955E+01 3,-1 49 3 -1 0.419827 -0.339351 0.928841 Rho 0.1314790E+00 |GRAD(Rho)| 0.1720789E-15 GRAD(Rho)x -0.8637134E-17 GRAD(Rho)y 0.1663432E-15 GRAD(Rho)z 0.4320293E-16 Laplacian 0.6909953E+00 (-1/4)Del**2(Rho)) -0.1727488E+00 Diamond 0.1440136E+01 Metallicity 0.3390251E+01 Ellipticity 0.3077193E-01 Gb(Abramov) 0.2127762E+00 Vb(Abramov) -0.2528035E+00 Hb(Abramov) -0.4002736E-01 Ex_ueg -0.4937723E-01 Ec_ueg -0.7268664E-02 Delta_ex -0.7476921E-01 Delta_ec 0.2329629E-01 Delta_et -0.3138907E+00 Pxc 0.6793164E+01 Qxc -0.3209490E+01 3,-1 50 3 -1 0.220925 0.672343 1.229992 Rho 0.1396390E+00 |GRAD(Rho)| 0.4212649E-15 GRAD(Rho)x -0.4707139E-16 GRAD(Rho)y -0.3991767E-15 GRAD(Rho)z 0.1261205E-15 Laplacian 0.7511352E+00 (-1/4)Del**2(Rho)) -0.1877838E+00 Diamond 0.1681373E+01 Metallicity 0.3448043E+01 Ellipticity 0.3165312E-01 Gb(Abramov) 0.2331036E+00 Vb(Abramov) -0.2784235E+00 Hb(Abramov) -0.4531984E-01 Ex_ueg -0.5350493E-01 Ec_ueg -0.7783593E-02 Delta_ex -0.8238351E-01 Delta_ec 0.2496484E-01 Delta_et -0.3404566E+00 Pxc 0.6874066E+01 Qxc -0.3299982E+01 3,-1 51 3 -1 1.779585 -2.431688 -0.607562 Rho 0.1191753E+00 |GRAD(Rho)| 0.4330184E-13 GRAD(Rho)x -0.2602138E-13 GRAD(Rho)y -0.1678619E-13 GRAD(Rho)z -0.3026815E-13 Laplacian 0.4545240E+00 (-1/4)Del**2(Rho)) -0.1136310E+00 Diamond 0.7075145E+00 Metallicity 0.4375557E+01 Ellipticity 0.5253085E-01 Gb(Abramov) 0.1586205E+00 Vb(Abramov) -0.2036100E+00 Hb(Abramov) -0.4498949E-01 Ex_ueg -0.4331450E-01 Ec_ueg -0.6500602E-02 Delta_ex -0.4628824E-01 Delta_ec 0.1240299E-01 Delta_et -0.1595744E+00 Pxc 0.6663153E+01 Qxc -0.3732024E+01 3,-1 52 3 +1 1.931884 -1.289039 -0.188556 Rho 0.3714369E-01 |GRAD(Rho)| 0.9219840E-16 GRAD(Rho)x -0.7316293E-16 GRAD(Rho)y 0.4611045E-16 GRAD(Rho)z 0.3196181E-16 Laplacian 0.1537533E+00 (-1/4)Del**2(Rho)) -0.3843833E-01 Diamond 0.3045339E-01 Metallicity 0.1853235E+01 Ellipticity -0.3062160E+01 Gb(Abramov) 0.3749809E-01 Vb(Abramov) -0.3655786E-01 Hb(Abramov) 0.9402336E-03 Ex_ueg -0.9153036E-02 Ec_ueg -0.1717642E-02 Delta_ex -0.1037047E-01 Delta_ec 0.2122564E-02 Delta_et -0.2051018E-01 Pxc 0.5328838E+01 Qxc -0.4885825E+01 3,+1 53 3 -1 -1.923576 -0.775557 0.667432 Rho 0.1095547E+00 |GRAD(Rho)| 0.6919852E-13 GRAD(Rho)x 0.4686247E-13 GRAD(Rho)y -0.3598123E-13 GRAD(Rho)z 0.3602353E-13 Laplacian 0.4336676E+00 (-1/4)Del**2(Rho)) -0.1084169E+00 Diamond 0.5906970E+00 Metallicity 0.3985731E+01 Ellipticity 0.4654303E-01 Gb(Abramov) 0.1442980E+00 Vb(Abramov) -0.1801792E+00 Hb(Abramov) -0.3588114E-01 Ex_ueg -0.3871624E-01 Ec_ueg -0.5907391E-02 Delta_ex -0.4300299E-01 Delta_ec 0.1154086E-01 Delta_et -0.1454671E+00 Pxc 0.6553864E+01 Qxc -0.3726152E+01 3,-1 54 3 -1 0.650299 -3.044362 -1.370877 Rho 0.2376778E+00 |GRAD(Rho)| 0.8126826E-16 GRAD(Rho)x 0.6517410E-16 GRAD(Rho)y -0.1105886E-16 GRAD(Rho)z 0.4727121E-16 Laplacian 0.8583925E+00 (-1/4)Del**2(Rho)) -0.2145981E+00 Diamond 0.3014345E+01 Metallicity 0.7321076E+01 Ellipticity 0.2554653E-01 Gb(Abramov) 0.4049136E+00 Vb(Abramov) -0.5952291E+00 Hb(Abramov) -0.1903155E+00 Ex_ueg -0.1087351E+00 Ec_ueg -0.1427873E-01 Delta_ex -0.1035227E+00 Delta_ec 0.1914986E-01 Delta_et -0.2657463E+00 Pxc 0.7615180E+01 Qxc -0.5405922E+01 3,-1 55 3 -1 0.560408 1.864136 0.104760 Rho 0.1256225E+00 |GRAD(Rho)| 0.1569643E-15 GRAD(Rho)x 0.5749660E-17 GRAD(Rho)y -0.3300718E-16 GRAD(Rho)z 0.1533468E-15 Laplacian 0.5027443E+00 (-1/4)Del**2(Rho)) -0.1256861E+00 Diamond 0.8132850E+00 Metallicity 0.4318954E+01 Ellipticity 0.3420969E-01 Gb(Abramov) 0.1742628E+00 Vb(Abramov) -0.2228395E+00 Hb(Abramov) -0.4857670E-01 Ex_ueg -0.4646669E-01 Ec_ueg -0.6901794E-02 Delta_ex -0.5158722E-01 Delta_ec 0.1309044E-01 Delta_et -0.1691762E+00 Pxc 0.6732553E+01 Qxc -0.3940833E+01 3,-1 56 3 -1 0.623720 1.850717 -1.730122 Rho 0.2364638E+00 |GRAD(Rho)| 0.2756421E-14 GRAD(Rho)x 0.4286800E-15 GRAD(Rho)y 0.9465085E-15 GRAD(Rho)z 0.2553079E-14 Laplacian 0.8639555E+00 (-1/4)Del**2(Rho)) -0.2159889E+00 Diamond 0.3008714E+01 Metallicity 0.7212120E+01 Ellipticity 0.3301204E-01 Gb(Abramov) 0.4036155E+00 Vb(Abramov) -0.5912422E+00 Hb(Abramov) -0.1876267E+00 Ex_ueg -0.1079953E+00 Ec_ueg -0.1419501E-01 Delta_ex -0.1040192E+00 Delta_ec 0.1923970E-01 Delta_et -0.2666656E+00 Pxc 0.7607973E+01 Qxc -0.5406487E+01 3,-1 57 3 -1 1.131043 3.086251 -0.947104 Rho 0.2393170E+00 |GRAD(Rho)| 0.6798602E-14 GRAD(Rho)x -0.5400736E-14 GRAD(Rho)y -0.4023149E-14 GRAD(Rho)z 0.9312958E-15 Laplacian 0.8565942E+00 (-1/4)Del**2(Rho)) -0.2141485E+00 Diamond 0.3026873E+01 Metallicity 0.7420967E+01 Ellipticity 0.2934764E-01 Gb(Abramov) 0.4076306E+00 Vb(Abramov) -0.6011126E+00 Hb(Abramov) -0.1934820E+00 Ex_ueg -0.1097361E+00 Ec_ueg -0.1439191E-01 Delta_ex -0.1034582E+00 Delta_ec 0.1901251E-01 Delta_et -0.2636546E+00 Pxc 0.7624849E+01 Qxc -0.5441587E+01 3,-1 58 3 -1 2.892713 -1.343287 -0.435006 Rho 0.1602364E+00 |GRAD(Rho)| 0.1528247E-13 GRAD(Rho)x 0.5593887E-14 GRAD(Rho)y 0.1322586E-13 GRAD(Rho)z 0.5228687E-14 Laplacian 0.6003634E+00 (-1/4)Del**2(Rho)) -0.1500908E+00 Diamond 0.1330901E+01 Metallicity 0.5425848E+01 Ellipticity 0.6819865E-01 Gb(Abramov) 0.2357889E+00 Vb(Abramov) -0.3214870E+00 Hb(Abramov) -0.8569807E-01 Ex_ueg -0.6427864E-01 Ec_ueg -0.9101979E-02 Delta_ex -0.6565937E-01 Delta_ec 0.1520840E-01 Delta_et -0.2048168E+00 Pxc 0.7062050E+01 Qxc -0.4317309E+01 3,-1 59 3 -1 -2.392461 -1.271897 -1.046583 Rho 0.2249188E+00 |GRAD(Rho)| 0.4268686E-15 GRAD(Rho)x 0.1092673E-15 GRAD(Rho)y 0.5739580E-16 GRAD(Rho)z -0.4086358E-15 Laplacian 0.8158200E+00 (-1/4)Del**2(Rho)) -0.2039550E+00 Diamond 0.2688409E+01 Metallicity 0.7026325E+01 Ellipticity 0.3693678E-01 Gb(Abramov) 0.3748124E+00 Vb(Abramov) -0.5456698E+00 Hb(Abramov) -0.1708574E+00 Ex_ueg -0.1010228E+00 Ec_ueg -0.1340282E-01 Delta_ex -0.9703220E-01 Delta_ec 0.1857260E-01 Delta_et -0.2573880E+00 Pxc 0.7537425E+01 Qxc -0.5224482E+01 3,-1 60 3 -1 3.250169 -0.448255 0.873000 Rho 0.2281643E+00 |GRAD(Rho)| 0.6296082E-14 GRAD(Rho)x -0.2614486E-14 GRAD(Rho)y 0.4373870E-14 GRAD(Rho)z -0.3697888E-14 Laplacian 0.8230589E+00 (-1/4)Del**2(Rho)) -0.2057647E+00 Diamond 0.2751661E+01 Metallicity 0.7132825E+01 Ellipticity 0.1129285E-01 Gb(Abramov) 0.3817905E+00 Vb(Abramov) -0.5578162E+00 Hb(Abramov) -0.1760257E+00 Ex_ueg -0.1029711E+00 Ec_ueg -0.1362478E-01 Delta_ex -0.9821292E-01 Delta_ec 0.1858168E-01 Delta_et -0.2573894E+00 Pxc 0.7557631E+01 Qxc -0.5285471E+01 3,-1 61 3 -1 1.499962 -0.357637 2.820977 Rho 0.3238638E+00 |GRAD(Rho)| 0.7008169E-15 GRAD(Rho)x -0.1354118E-15 GRAD(Rho)y -0.2675835E-16 GRAD(Rho)z -0.6870895E-15 Laplacian -0.1669857E+01 (-1/4)Del**2(Rho)) 0.4174644E+00 Diamond 0.5853939E+01 Metallicity -0.6302860E+01 Ellipticity 0.4970161E-02 Gb(Abramov) 0.1602270E+00 Vb(Abramov) -0.7379184E+00 Hb(Abramov) -0.5776914E+00 Ex_ueg -0.1642611E+00 Ec_ueg -0.2042955E-01 Delta_ex 0.1673122E+00 Delta_ec 0.5783524E-01 Delta_et -0.1381226E+01 Pxc 0.8040371E+01 Qxc 0.2892912E+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 24 25 26 27 28 29 30 30 45 34 54 35 51 41 39 57 44 56 55 53 47 32 46 27 59 31 29 40 60 43 42 58 38 49 48 50 61 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 11 11 12 12 12 15 15 15 23 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 12 26 18 21 24 18 23 25 26 1.744539 1.747611 1.921296 1.748144 2.080639 2.018352 1.998131 1.882048 1.745566 2.011825 1.750737 1.992016 2.024453 1.629388 1.970670 2.063722 1.736211 1.743250 1.746288 1.874494 1.859368 1.763408 1.953476 2.342581 1.900785 1.750391 1.668836 1.654862 1.646828 0.990539 1.744576 1.747631 1.921923 1.748158 2.081179 2.019154 1.998842 1.882488 1.745596 2.012464 1.750750 1.992813 2.025407 1.629586 1.971388 2.064515 1.736265 1.743312 1.746347 1.874934 1.859828 1.763467 1.975298 2.342964 1.901170 1.750399 1.669072 1.655301 1.646987 0.990664 21 22 23 21 25 24 23 23 21 25 20 23 24 20 23 25 21 21 21 23 23 23 26 27 23 21 20 21 21 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O W O W O O O Mo O Mo O W O O Si O O O O O O O O O O H -0.7745 2.3678 -1.0024 2.3438 -0.8066 -0.9971 -0.7982 2.1345 -0.7702 2.2377 -0.8593 2.3951 -0.9545 -0.8019 1.9169 -0.9849 -0.9528 -1.1356 -0.7286 -0.7122 -0.9995 -0.7906 -0.8218 -0.8135 -1.0091 0.3176 1.9754 2.1120 1.9307 2.1190 1.9629 1.9033 1.9644 2.0117 1.9739 1.9382 1.9637 2.1033 1.9338 1.9627 2.3678 1.9367 1.9418 1.8916 1.9770 1.9751 1.9400 1.9625 1.8589 1.9606 1.9018 0.5527 4.7677 6.1244 5.0408 6.1432 4.8090 5.0653 4.7987 6.1616 4.7652 6.1490 4.8614 6.1153 4.9912 4.8045 7.1061 5.0199 4.9842 5.2122 4.7188 4.7050 5.0258 4.7936 4.9305 4.8188 5.0767 0.1298 0.0314 3.3691 0.0309 3.3669 0.0348 0.0285 0.0352 3.6922 0.0311 3.6750 0.0342 3.3592 0.0296 0.0346 0.6091 0.0284 0.0268 0.0318 0.0328 0.0321 0.0337 0.0345 0.0323 0.0341 0.0306 0.0000 0.0000 14.0267 0.0000 14.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0273 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 20 21 22 23 24 25 26 O W O W O O O Mo O Mo O W O O Si O O O O O O O O O O H -1.048787 2.429895 -0.979053 2.458009 -0.851408 -1.100963 -0.836378 3.117189 -1.051941 3.081474 -0.837989 2.423118 -1.090878 -0.847338 1.778380 -1.136147 -1.225718 -1.063979 -1.002262 -1.006010 -0.969206 -0.849018 -0.603098 -0.860359 -0.994564 0.067033 -0.824123 1.924882 -0.761334 1.954481 -0.738105 -0.918310 -0.712055 2.340846 -0.824647 2.305621 -0.724735 1.904266 -0.866789 -0.728658 1.423907 -0.896739 -0.985999 -0.798086 -0.758415 -0.783867 -0.793050 -0.744003 -0.753190 -0.754582 -0.826565 0.339246 -0.817800 2.036578 -0.861226 2.042602 -0.743098 -0.986943 -0.695290 2.430438 -0.825141 2.384988 -0.795159 2.004015 -0.973371 -0.732827 1.537794 -0.978506 -1.048276 -0.872132 -0.741749 -0.782867 -0.847293 -0.739768 -0.814512 -0.736492 -0.888882 0.444915 0.82135324 0.91481985 3.96752914 4.15364948 -31.56160763 21.85341361 6.24614955 -19.06322287 -1.83620890 50.62483050 -170.2450 201.0165 -53.3320 -187.2725 -12.7516 -222.5846 Apr24-2024 15:09:38 Nodes: 1 Procs: 1 Apr24-2024 15:09:38 Nodes: 1 Procs: 1 0 Apr24-2024 15:09:38 Nodes: 1 Procs: 1 Apr24-2024 15:09:39 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr24-2024 15:09:39 Nodes: 1 Procs: 1 Apr24-2024 15:09:40 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr24-2024 15:09:41 Nodes: 1 Procs: 1 Apr24-2024 15:09:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr24-2024 15:09:43 Nodes: 1 Procs: 1 Apr24-2024 15:09:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr24-2024 15:09:44 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -7.20051017 -7.59618215 -7.90670852 -8.04240330 -8.10435120 -8.12681752 -8.15122295 -8.15719979 -8.16360600 -8.16787795 -8.17038429 -8.17202859 -8.17358983 -8.17484970 -8.17546475 -8.17578902 -8.17593669 -8.17611367 -8.17622125 -8.17633439 -8.17645393 -8.17653305 -8.17664106 -8.17674658 -8.17682580 -8.17689663 -8.17693683 -8.17699166 -8.17707382 -8.17711892 -8.17715107 -8.17700972 -8.17698661 -8.17690738 -8.17695301 -8.17707806 -8.17715222 -8.17727409 -8.17742017 -8.17764853 -8.17791262 -8.17813245 -8.17828714 -8.17839492 -8.17868350 -8.17881958 -8.17903243 -8.17929477 -8.17945679 -8.17961412 -8.17968141 -8.17975989 -8.17978699 -8.17981409 -8.17982275 -8.17983159 -8.17982125 -8.17982828 -8.17983415 GEOMETRY CONVERGED