ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 03:07:31 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.03 0.76 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 Mar10-2024 03:07:31 Nodes: 1 Procs: 1 Mar10-2024 03:07:32 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 03:07:33 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.04 0.69 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 Mar10-2024 03:07:31 Nodes: 1 Procs: 1 Mar10-2024 03:07:32 Nodes: 1 Procs: 1 0 Mar10-2024 03:07:33 Nodes: 1 Procs: 1 Mar10-2024 03:07:33 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 03:07:34 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 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Ellipticity 0.6583220E-01 Gb(Abramov) 0.1489940E+00 Vb(Abramov) -0.1879370E+00 Hb(Abramov) -0.3894295E-01 Ex_ueg -0.4025966E-01 Ec_ueg -0.6107623E-02 Delta_ex -0.4419051E-01 Delta_ec 0.1205399E-01 Delta_et -0.1533798E+00 Pxc 0.6591706E+01 Qxc -0.3666047E+01 3,-1 34 3 -1 -0.777259 -2.505838 2.044330 Rho 0.1507142E+00 |GRAD(Rho)| 0.2876355E-15 GRAD(Rho)x -0.2208520E-15 GRAD(Rho)y -0.1515850E-15 GRAD(Rho)z -0.1047881E-15 Laplacian 0.6488010E+00 (-1/4)Del**2(Rho)) -0.1622002E+00 Diamond 0.1302280E+01 Metallicity 0.4533413E+01 Ellipticity 0.6353877E-02 Gb(Abramov) 0.2306870E+00 Vb(Abramov) -0.2991737E+00 Hb(Abramov) -0.6848670E-01 Ex_ueg -0.5923667E-01 Ec_ueg -0.8489249E-02 Delta_ex -0.6955819E-01 Delta_ec 0.1608802E-01 Delta_et -0.2134819E+00 Pxc 0.6977846E+01 Qxc -0.4323602E+01 3,-1 35 3 +1 -0.623220 -1.231822 0.867391 Rho 0.7401978E-02 |GRAD(Rho)| 0.2039126E-16 GRAD(Rho)x -0.9001843E-17 GRAD(Rho)y -0.1721171E-16 GRAD(Rho)z 0.6207057E-17 Laplacian 0.2970140E-01 (-1/4)Del**2(Rho)) -0.7425350E-02 Diamond 0.6913269E-03 Metallicity 0.6522527E+00 Ellipticity -0.1427734E+01 Gb(Abramov) 0.5757434E-02 Vb(Abramov) -0.4089518E-02 Hb(Abramov) 0.1667916E-02 Ex_ueg -0.1065407E-02 Ec_ueg -0.2517004E-03 Delta_ex -0.1330492E-02 Delta_ec 0.4605046E-03 Delta_et -0.2991844E-02 Pxc 0.4232836E+01 Qxc -0.2889205E+01 3,+1 36 3 -1 -0.378438 -3.084043 3.424297 Rho 0.2242865E+00 |GRAD(Rho)| 0.1802018E-15 GRAD(Rho)x 0.2351363E-17 GRAD(Rho)y -0.1404584E-15 GRAD(Rho)z 0.1128654E-15 Laplacian 0.7945795E+00 (-1/4)Del**2(Rho)) -0.1986449E+00 Diamond 0.2606885E+01 Metallicity 0.7180385E+01 Ellipticity 0.9208233E-02 Gb(Abramov) 0.3701544E+00 Vb(Abramov) -0.5416638E+00 Hb(Abramov) -0.1715095E+00 Ex_ueg -0.1006443E+00 Ec_ueg -0.1335965E-01 Delta_ex -0.9442148E-01 Delta_ec 0.1807575E-01 Delta_et -0.2503516E+00 Pxc 0.7533454E+01 Qxc -0.5223655E+01 3,-1 37 3 -1 -1.611835 -2.723734 0.462685 Rho 0.1242933E+00 |GRAD(Rho)| 0.2371579E-13 GRAD(Rho)x -0.5934076E-14 GRAD(Rho)y 0.1285201E-13 GRAD(Rho)z 0.1902764E-13 Laplacian 0.5382861E+00 (-1/4)Del**2(Rho)) -0.1345715E+00 Diamond 0.8773803E+00 Metallicity 0.3962900E+01 Ellipticity 0.6325693E-02 Gb(Abramov) 0.1785966E+00 Vb(Abramov) -0.2226217E+00 Hb(Abramov) -0.4402508E-01 Ex_ueg -0.4581231E-01 Ec_ueg -0.6818850E-02 Delta_ex -0.5531903E-01 Delta_ec 0.1445501E-01 Delta_et -0.1871982E+00 Pxc 0.6718481E+01 Qxc -0.3826979E+01 3,-1 38 3 -1 -0.660048 -1.616174 3.356283 Rho 0.2255463E+00 |GRAD(Rho)| 0.1151622E-11 GRAD(Rho)x 0.4722683E-12 GRAD(Rho)y -0.8743750E-12 GRAD(Rho)z -0.5819496E-12 Laplacian 0.8007311E+00 (-1/4)Del**2(Rho)) -0.2001828E+00 Diamond 0.2654082E+01 Metallicity 0.7192047E+01 Ellipticity 0.1462880E-02 Gb(Abramov) 0.3734092E+00 Vb(Abramov) -0.5466356E+00 Hb(Abramov) -0.1732264E+00 Ex_ueg -0.1013987E+00 Ec_ueg -0.1344569E-01 Delta_ex -0.9534405E-01 Delta_ec 0.1828205E-01 Delta_et -0.2536725E+00 Pxc 0.7541355E+01 Qxc -0.5215173E+01 3,-1 39 3 -1 0.065491 0.249655 0.747465 Rho 0.1690179E+00 |GRAD(Rho)| 0.2557178E-15 GRAD(Rho)x -0.6847901E-16 GRAD(Rho)y -0.2462077E-15 GRAD(Rho)z 0.9164685E-17 Laplacian 0.7687815E+00 (-1/4)Del**2(Rho)) -0.1921954E+00 Diamond 0.2069738E+01 Metallicity 0.4631246E+01 Ellipticity 0.1670341E-01 Gb(Abramov) 0.2764809E+00 Vb(Abramov) -0.3607665E+00 Hb(Abramov) -0.8428556E-01 Ex_ueg -0.6901791E-01 Ec_ueg -0.9671847E-02 Delta_ex -0.8734581E-01 Delta_ec 0.2304603E-01 Delta_et -0.3227987E+00 Pxc 0.7135960E+01 Qxc -0.3790058E+01 3,-1 40 3 -1 1.972609 -1.258418 2.360887 Rho 0.9918537E-01 |GRAD(Rho)| 0.1454318E-12 GRAD(Rho)x 0.8790894E-13 GRAD(Rho)y -0.8132197E-13 GRAD(Rho)z 0.8251764E-13 Laplacian 0.3890833E+00 (-1/4)Del**2(Rho)) -0.9727081E-01 Diamond 0.4811227E+00 Metallicity 0.3764003E+01 Ellipticity 0.2968899E-01 Gb(Abramov) 0.1258685E+00 Vb(Abramov) -0.1544661E+00 Hb(Abramov) -0.2859767E-01 Ex_ueg -0.3390902E-01 Ec_ueg -0.5275731E-02 Delta_ex -0.3787904E-01 Delta_ec 0.1092973E-01 Delta_et -0.1356216E+00 Pxc 0.6427359E+01 Qxc -0.3465688E+01 3,-1 41 3 -1 2.602296 0.542015 1.604592 Rho 0.1376162E+00 |GRAD(Rho)| 0.1234457E-12 GRAD(Rho)x -0.1794826E-13 GRAD(Rho)y 0.3196574E-13 GRAD(Rho)z -0.1178766E-12 Laplacian 0.5793439E+00 (-1/4)Del**2(Rho)) -0.1448360E+00 Diamond 0.1053171E+01 Metallicity 0.4363076E+01 Ellipticity 0.1296642E-01 Gb(Abramov) 0.2018791E+00 Vb(Abramov) -0.2589221E+00 Hb(Abramov) -0.5704308E-01 Ex_ueg -0.5247405E-01 Ec_ueg -0.7655551E-02 Delta_ex -0.6085888E-01 Delta_ec 0.1490508E-01 Delta_et -0.1957095E+00 Pxc 0.6854380E+01 Qxc -0.4083097E+01 3,-1 42 3 -1 2.739387 1.896752 0.497872 Rho 0.1319848E+00 |GRAD(Rho)| 0.3610322E-15 GRAD(Rho)x 0.4608706E-17 GRAD(Rho)y 0.2142112E-15 GRAD(Rho)z -0.2905797E-15 Laplacian 0.5491302E+00 (-1/4)Del**2(Rho)) -0.1372826E+00 Diamond 0.9557460E+00 Metallicity 0.4293496E+01 Ellipticity 0.1588003E-01 Gb(Abramov) 0.1897587E+00 Vb(Abramov) -0.2422349E+00 Hb(Abramov) -0.5247617E-01 Ex_ueg -0.4963069E-01 Ec_ueg -0.7300460E-02 Delta_ex -0.5717837E-01 Delta_ec 0.1440570E-01 Delta_et -0.1881887E+00 Pxc 0.6798297E+01 Qxc -0.3969149E+01 3,-1 43 3 -1 3.496001 2.119139 -0.759551 Rho 0.2262798E+00 |GRAD(Rho)| 0.2549068E-15 GRAD(Rho)x -0.2000353E-16 GRAD(Rho)y 0.2106876E-15 GRAD(Rho)z 0.1420847E-15 Laplacian 0.8095061E+00 (-1/4)Del**2(Rho)) -0.2023765E+00 Diamond 0.2694008E+01 Metallicity 0.7152691E+01 Ellipticity 0.2778193E-01 Gb(Abramov) 0.3761738E+00 Vb(Abramov) -0.5499710E+00 Hb(Abramov) -0.1737973E+00 Ex_ueg -0.1018387E+00 Ec_ueg -0.1349584E-01 Delta_ex -0.9647186E-01 Delta_ec 0.1846872E-01 Delta_et -0.2563233E+00 Pxc 0.7545935E+01 Qxc -0.5223526E+01 3,-1 44 3 -1 -1.018559 -0.031283 -0.118034 Rho 0.1199906E+00 |GRAD(Rho)| 0.1425855E-15 GRAD(Rho)x 0.1039767E-15 GRAD(Rho)y 0.1726481E-16 GRAD(Rho)z 0.9602818E-16 Laplacian 0.5072113E+00 (-1/4)Del**2(Rho)) -0.1268028E+00 Diamond 0.9157239E+00 Metallicity 0.3965852E+01 Ellipticity 0.6360176E-01 Gb(Abramov) 0.1683488E+00 Vb(Abramov) -0.2098947E+00 Hb(Abramov) -0.4154593E-01 Ex_ueg -0.4371007E-01 Ec_ueg -0.6551180E-02 Delta_ex -0.5334320E-01 Delta_ec 0.1668565E-01 Delta_et -0.2195713E+00 Pxc 0.6672092E+01 Qxc -0.3196951E+01 3,-1 45 3 +1 -0.306453 1.481008 -0.800265 Rho 0.3740161E-01 |GRAD(Rho)| 0.4090979E-16 GRAD(Rho)x 0.2347553E-16 GRAD(Rho)y -0.3822167E-17 GRAD(Rho)z 0.3328515E-16 Laplacian 0.1592334E+00 (-1/4)Del**2(Rho)) -0.3980834E-01 Diamond 0.3230048E-01 Metallicity 0.1810213E+01 Ellipticity -0.2749839E+01 Gb(Abramov) 0.3854916E-01 Vb(Abramov) -0.3728997E-01 Hb(Abramov) 0.1259186E-02 Ex_ueg -0.9237877E-02 Ec_ueg -0.1731342E-02 Delta_ex -0.1079002E-01 Delta_ec 0.2250078E-02 Delta_et -0.2178039E-01 Pxc 0.5335674E+01 Qxc -0.4795399E+01 3,+1 46 3 -1 0.118523 1.311544 -0.065213 Rho 0.1185315E+00 |GRAD(Rho)| 0.1419538E-15 GRAD(Rho)x -0.1021687E-15 GRAD(Rho)y -0.9257625E-16 GRAD(Rho)z -0.3379444E-16 Laplacian 0.4927473E+00 (-1/4)Del**2(Rho)) -0.1231868E+00 Diamond 0.8871779E+00 Metallicity 0.3999863E+01 Ellipticity 0.7358355E-01 Gb(Abramov) 0.1642463E+00 Vb(Abramov) -0.2053057E+00 Hb(Abramov) -0.4105946E-01 Ex_ueg -0.4300279E-01 Ec_ueg -0.6460698E-02 Delta_ex -0.5182279E-01 Delta_ec 0.1650943E-01 Delta_et -0.2170343E+00 Pxc 0.6656060E+01 Qxc -0.3138981E+01 3,-1 47 3 +1 1.450517 2.602599 -1.069158 Rho 0.4124402E-01 |GRAD(Rho)| 0.4780339E-16 GRAD(Rho)x -0.6906631E-17 GRAD(Rho)y -0.2990463E-17 GRAD(Rho)z 0.4720720E-16 Laplacian 0.1703930E+00 (-1/4)Del**2(Rho)) -0.4259824E-01 Diamond 0.3990253E-01 Metallicity 0.1991116E+01 Ellipticity -0.4099139E+01 Gb(Abramov) 0.4253517E-01 Vb(Abramov) -0.4247209E-01 Hb(Abramov) 0.6307484E-04 Ex_ueg -0.1052446E-01 Ec_ueg -0.1936923E-02 Delta_ex -0.1188533E-01 Delta_ec 0.2439751E-02 Delta_et -0.2408865E-01 Pxc 0.5433596E+01 Qxc -0.4871536E+01 3,+1 48 3 -1 0.193171 2.456107 -3.091424 Rho 0.2262904E+00 |GRAD(Rho)| 0.1579639E-10 GRAD(Rho)x 0.1098467E-11 GRAD(Rho)y -0.4924363E-11 GRAD(Rho)z -0.1496897E-10 Laplacian 0.8221916E+00 (-1/4)Del**2(Rho)) -0.2055479E+00 Diamond 0.2721615E+01 Metallicity 0.7042882E+01 Ellipticity 0.3806391E-01 Gb(Abramov) 0.3783069E+00 Vb(Abramov) -0.5510659E+00 Hb(Abramov) -0.1727590E+00 Ex_ueg -0.1018451E+00 Ec_ueg -0.1349656E-01 Delta_ex -0.9789983E-01 Delta_ec 0.1860613E-01 Delta_et -0.2576189E+00 Pxc 0.7546001E+01 Qxc -0.5261697E+01 3,-1 49 3 -1 0.447417 2.316180 -1.254653 Rho 0.9436148E-01 |GRAD(Rho)| 0.4694444E-13 GRAD(Rho)x 0.1383679E-13 GRAD(Rho)y -0.1842843E-13 GRAD(Rho)z 0.4089885E-13 Laplacian 0.3465361E+00 (-1/4)Del**2(Rho)) -0.8663402E-01 Diamond 0.3984361E+00 Metallicity 0.3889161E+01 Ellipticity 0.9384803E-01 Gb(Abramov) 0.1139116E+00 Vb(Abramov) -0.1411892E+00 Hb(Abramov) -0.2727760E-01 Ex_ueg -0.3172815E-01 Ec_ueg -0.4984775E-02 Delta_ex -0.3325648E-01 Delta_ec 0.9674337E-02 Delta_et -0.1186497E+00 Pxc 0.6365011E+01 Qxc -0.3437598E+01 3,-1 50 3 -1 1.505196 -0.276097 1.612798 Rho 0.9973291E-01 |GRAD(Rho)| 0.3131425E-15 GRAD(Rho)x -0.2537440E-15 GRAD(Rho)y 0.1119401E-15 GRAD(Rho)z -0.1454017E-15 Laplacian 0.4009989E+00 (-1/4)Del**2(Rho)) -0.1002497E+00 Diamond 0.4932777E+00 Metallicity 0.3685820E+01 Ellipticity 0.7486565E-01 Gb(Abramov) 0.1284169E+00 Vb(Abramov) -0.1565841E+00 Hb(Abramov) -0.2816717E-01 Ex_ueg -0.3415884E-01 Ec_ueg -0.5308876E-02 Delta_ex -0.3898805E-01 Delta_ec 0.1107052E-01 Delta_et -0.1373018E+00 Pxc 0.6434288E+01 Qxc -0.3521791E+01 3,-1 51 3 -1 -2.616212 -1.084144 -2.159985 Rho 0.1403525E+00 |GRAD(Rho)| 0.5830399E-14 GRAD(Rho)x 0.1311563E-14 GRAD(Rho)y 0.5542170E-14 GRAD(Rho)z -0.1248079E-14 Laplacian 0.5126100E+00 (-1/4)Del**2(Rho)) -0.1281525E+00 Diamond 0.9752947E+00 Metallicity 0.5095570E+01 Ellipticity 0.8920475E-01 Gb(Abramov) 0.1942700E+00 Vb(Abramov) -0.2603875E+00 Hb(Abramov) -0.6611750E-01 Ex_ueg -0.5386976E-01 Ec_ueg -0.7828821E-02 Delta_ex -0.5433763E-01 Delta_ec 0.1353572E-01 Delta_et -0.1791211E+00 Pxc 0.6880954E+01 Qxc -0.4014386E+01 3,-1 52 3 -1 -1.474458 -3.404251 -0.876127 Rho 0.2295299E+00 |GRAD(Rho)| 0.5431450E-15 GRAD(Rho)x 0.3206528E-15 GRAD(Rho)y -0.2769052E-15 GRAD(Rho)z -0.3398703E-15 Laplacian 0.8072124E+00 (-1/4)Del**2(Rho)) -0.2018031E+00 Diamond 0.2740012E+01 Metallicity 0.7345546E+01 Ellipticity 0.2147759E-01 Gb(Abramov) 0.3815944E+00 Vb(Abramov) -0.5613857E+00 Hb(Abramov) -0.1797913E+00 Ex_ueg -0.1037936E+00 Ec_ueg -0.1371835E-01 Delta_ex -0.9659488E-01 Delta_ec 0.1841325E-01 Delta_et -0.2560459E+00 Pxc 0.7566045E+01 Qxc -0.5245945E+01 3,-1 53 3 +1 1.361615 1.026372 0.679667 Rho 0.1152944E-01 |GRAD(Rho)| 0.2613269E-11 GRAD(Rho)x -0.2510782E-11 GRAD(Rho)y -0.4203312E-12 GRAD(Rho)z -0.5903149E-12 Laplacian 0.5366296E-01 (-1/4)Del**2(Rho)) -0.1341574E-01 Diamond 0.1966088E-02 Metallicity 0.7555893E+00 Ellipticity -0.1276081E+01 Gb(Abramov) 0.1063329E-01 Vb(Abramov) -0.7850843E-02 Hb(Abramov) 0.2782448E-02 Ex_ueg -0.1923665E-02 Ec_ueg -0.4378903E-03 Delta_ex -0.2588960E-02 Delta_ec 0.6587530E-03 Delta_et -0.4921012E-02 Pxc 0.4393031E+01 Qxc -0.3930093E+01 3,+1 54 3 -1 3.185469 -0.829118 1.631612 Rho 0.2277610E+00 |GRAD(Rho)| 0.2492966E-15 GRAD(Rho)x 0.1958611E-15 GRAD(Rho)y -0.1542278E-15 GRAD(Rho)z 0.1002887E-17 Laplacian 0.8106781E+00 (-1/4)Del**2(Rho)) -0.2026695E+00 Diamond 0.2722853E+01 Metallicity 0.7220440E+01 Ellipticity 0.2956600E-01 Gb(Abramov) 0.3790069E+00 Vb(Abramov) -0.5553442E+00 Hb(Abramov) -0.1763373E+00 Ex_ueg -0.1027285E+00 Ec_ueg -0.1359717E-01 Delta_ex -0.9679589E-01 Delta_ec 0.1849846E-01 Delta_et -0.2569806E+00 Pxc 0.7555137E+01 Qxc -0.5232646E+01 3,-1 55 3 +1 -1.228818 0.404420 -0.856603 Rho 0.3679600E-01 |GRAD(Rho)| 0.5079604E-14 GRAD(Rho)x 0.2601308E-14 GRAD(Rho)y 0.9464599E-15 GRAD(Rho)z 0.4259083E-14 Laplacian 0.1566320E+00 (-1/4)Del**2(Rho)) -0.3915799E-01 Diamond 0.3110006E-01 Metallicity 0.1790882E+01 Ellipticity -0.2744003E+01 Gb(Abramov) 0.3779322E-01 Vb(Abramov) -0.3642845E-01 Hb(Abramov) 0.1364771E-02 Ex_ueg -0.9038974E-02 Ec_ueg -0.1699194E-02 Delta_ex -0.1056783E-01 Delta_ec 0.2217709E-02 Delta_et -0.2139658E-01 Pxc 0.5319567E+01 Qxc -0.4765202E+01 3,+1 56 3 +1 -0.847003 1.097102 -3.420128 Rho 0.5970540E-02 |GRAD(Rho)| 0.1126444E-15 GRAD(Rho)x -0.4438114E-16 GRAD(Rho)y -0.1230379E-16 GRAD(Rho)z 0.1027993E-15 Laplacian 0.2567312E-01 (-1/4)Del**2(Rho)) -0.6418280E-02 Diamond 0.6919713E-03 Metallicity 0.5274207E+00 Ellipticity -0.2020447E+01 Gb(Abramov) 0.4843043E-02 Vb(Abramov) -0.3267805E-02 Hb(Abramov) 0.1575238E-02 Ex_ueg -0.7999630E-03 Ec_ueg -0.1889153E-03 Delta_ex -0.1271598E-02 Delta_ec 0.7193452E-03 Delta_et -0.4155179E-02 Pxc 0.4234507E+01 Qxc -0.1767716E+01 3,+1 57 3 -1 1.079045 3.053682 -2.035736 Rho 0.1446329E+00 |GRAD(Rho)| 0.8748154E-13 GRAD(Rho)x 0.3215776E-13 GRAD(Rho)y 0.3454360E-13 GRAD(Rho)z 0.7365893E-13 Laplacian 0.5240901E+00 (-1/4)Del**2(Rho)) -0.1310225E+00 Diamond 0.1033959E+01 Metallicity 0.5239849E+01 Ellipticity 0.9247514E-01 Gb(Abramov) 0.2017714E+00 Vb(Abramov) -0.2725203E+00 Hb(Abramov) -0.7074887E-01 Ex_ueg -0.5607135E-01 Ec_ueg -0.8100829E-02 Delta_ex -0.5596333E-01 Delta_ec 0.1374194E-01 Delta_et -0.1826961E+00 Pxc 0.6921680E+01 Qxc -0.4072448E+01 3,-1 58 3 -1 3.087927 3.297295 0.092731 Rho 0.2263759E+00 |GRAD(Rho)| 0.3963098E-15 GRAD(Rho)x -0.1196146E-15 GRAD(Rho)y -0.3527994E-15 GRAD(Rho)z -0.1352271E-15 Laplacian 0.8043969E+00 (-1/4)Del**2(Rho)) -0.2010992E+00 Diamond 0.2677457E+01 Metallicity 0.7203216E+01 Ellipticity 0.2839481E-01 Gb(Abramov) 0.3754930E+00 Vb(Abramov) -0.5498868E+00 Hb(Abramov) -0.1743938E+00 Ex_ueg -0.1018964E+00 Ec_ueg -0.1350241E-01 Delta_ex -0.9586825E-01 Delta_ec 0.1834053E-01 Delta_et -0.2545122E+00 Pxc 0.7546534E+01 Qxc -0.5227126E+01 3,-1 59 3 -1 -1.762192 -1.725453 -0.465940 Rho 0.8469424E-01 |GRAD(Rho)| 0.2128787E-13 GRAD(Rho)x -0.5584112E-14 GRAD(Rho)y -0.2044356E-13 GRAD(Rho)z -0.2013023E-14 Laplacian 0.3300949E+00 (-1/4)Del**2(Rho)) -0.8252372E-01 Diamond 0.3293682E+00 Metallicity 0.3409815E+01 Ellipticity 0.7047739E-01 Gb(Abramov) 0.1019143E+00 Vb(Abramov) -0.1213048E+00 Hb(Abramov) -0.1939054E-01 Ex_ueg -0.2746989E-01 Ec_ueg -0.4407625E-02 Delta_ex -0.3082233E-01 Delta_ec 0.9291222E-02 Delta_et -0.1112639E+00 Pxc 0.6232356E+01 Qxc -0.3317360E+01 3,-1 60 3 -1 1.725458 2.201925 -0.336414 Rho 0.8896246E-01 |GRAD(Rho)| 0.3266908E-15 GRAD(Rho)x 0.3247761E-15 GRAD(Rho)y 0.3387454E-16 GRAD(Rho)z -0.9991812E-17 Laplacian 0.3431231E+00 (-1/4)Del**2(Rho)) -0.8578077E-01 Diamond 0.3637792E+00 Metallicity 0.3560475E+01 Ellipticity 0.7608720E-01 Gb(Abramov) 0.1080906E+00 Vb(Abramov) -0.1304003E+00 Hb(Abramov) -0.2230979E-01 Ex_ueg -0.2933104E-01 Ec_ueg -0.4661438E-02 Delta_ex -0.3241180E-01 Delta_ec 0.9572376E-02 Delta_et -0.1158440E+00 Pxc 0.6292273E+01 Qxc -0.3385973E+01 3,-1 61 3 -1 2.313380 2.943224 -1.146708 Rho 0.1204751E+00 |GRAD(Rho)| 0.3192203E-13 GRAD(Rho)x 0.1767716E-13 GRAD(Rho)y 0.1003274E-13 GRAD(Rho)z 0.2461459E-13 Laplacian 0.4519774E+00 (-1/4)Del**2(Rho)) -0.1129944E+00 Diamond 0.7077475E+00 Metallicity 0.4480484E+01 Ellipticity 0.7816332E-01 Gb(Abramov) 0.1597078E+00 Vb(Abramov) -0.2064213E+00 Hb(Abramov) -0.4671346E-01 Ex_ueg -0.4394552E-01 Ec_ueg -0.6581252E-02 Delta_ex -0.4608037E-01 Delta_ec 0.1218248E-01 Delta_et -0.1568445E+00 Pxc 0.6677380E+01 Qxc -0.3782511E+01 3,-1 62 3 -1 -0.582495 2.028616 -1.896397 Rho 0.1096103E+00 |GRAD(Rho)| 0.2560371E-15 GRAD(Rho)x 0.2500170E-15 GRAD(Rho)y 0.4695273E-16 GRAD(Rho)z 0.2901596E-16 Laplacian 0.4282740E+00 (-1/4)Del**2(Rho)) -0.1070685E+00 Diamond 0.5984063E+00 Metallicity 0.4039337E+01 Ellipticity 0.6484335E-01 Gb(Abramov) 0.1434600E+00 Vb(Abramov) -0.1798514E+00 Hb(Abramov) -0.3639146E-01 Ex_ueg -0.3874241E-01 Ec_ueg -0.5910796E-02 Delta_ex -0.4269574E-01 Delta_ec 0.1179320E-01 Delta_et -0.1492423E+00 Pxc 0.6554516E+01 Qxc -0.3620369E+01 3,-1 63 3 -1 -3.202532 0.320899 -2.334655 Rho 0.2267867E+00 |GRAD(Rho)| 0.6933271E-12 GRAD(Rho)x 0.6150780E-12 GRAD(Rho)y -0.3199345E-12 GRAD(Rho)z 0.4845406E-14 Laplacian 0.8014262E+00 (-1/4)Del**2(Rho)) -0.2003565E+00 Diamond 0.2672017E+01 Metallicity 0.7251794E+01 Ellipticity 0.2578128E-01 Gb(Abramov) 0.3757284E+00 Vb(Abramov) -0.5511003E+00 Hb(Abramov) -0.1753719E+00 Ex_ueg -0.1021429E+00 Ec_ueg -0.1353050E-01 Delta_ex -0.9555113E-01 Delta_ec 0.1824920E-01 Delta_et -0.2532131E+00 Pxc 0.7549091E+01 Qxc -0.5235907E+01 3,-1 64 3 -1 -0.375958 3.530999 -2.197063 Rho 0.2265954E+00 |GRAD(Rho)| 0.8348765E-15 GRAD(Rho)x 0.2505049E-15 GRAD(Rho)y 0.7948828E-15 GRAD(Rho)z -0.4926852E-16 Laplacian 0.7973463E+00 (-1/4)Del**2(Rho)) -0.1993366E+00 Diamond 0.2657569E+01 Metallicity 0.7278658E+01 Ellipticity 0.2265354E-01 Gb(Abramov) 0.3747082E+00 Vb(Abramov) -0.5500798E+00 Hb(Abramov) -0.1753716E+00 Ex_ueg -0.1020281E+00 Ec_ueg -0.1351742E-01 Delta_ex -0.9505458E-01 Delta_ec 0.1817969E-01 Delta_et -0.2523139E+00 Pxc 0.7547901E+01 Qxc -0.5228613E+01 3,-1 65 3 -1 0.684225 -2.188843 2.763110 Rho 0.1649580E+00 |GRAD(Rho)| 0.1341888E-13 GRAD(Rho)x 0.7548134E-14 GRAD(Rho)y -0.9113099E-14 GRAD(Rho)z -0.6327983E-14 Laplacian 0.6271871E+00 (-1/4)Del**2(Rho)) -0.1567968E+00 Diamond 0.1418912E+01 Metallicity 0.5451363E+01 Ellipticity 0.4868613E-01 Gb(Abramov) 0.2469905E+00 Vb(Abramov) -0.3371843E+00 Hb(Abramov) -0.9019377E-01 Ex_ueg -0.6681639E-01 Ec_ueg -0.9407820E-02 Delta_ex -0.6890563E-01 Delta_ec 0.1544583E-01 Delta_et -0.2079454E+00 Pxc 0.7102218E+01 Qxc -0.4461115E+01 3,-1 66 3 -1 -2.812204 -3.263876 -0.205785 Rho 0.2266529E+00 |GRAD(Rho)| 0.2037598E-13 GRAD(Rho)x 0.1699937E-13 GRAD(Rho)y 0.9546996E-14 GRAD(Rho)z -0.5920882E-14 Laplacian 0.8208442E+00 (-1/4)Del**2(Rho)) -0.2052111E+00 Diamond 0.2729427E+01 Metallicity 0.7073286E+01 Ellipticity 0.3261306E-01 Gb(Abramov) 0.3787268E+00 Vb(Abramov) -0.5522425E+00 Hb(Abramov) -0.1735157E+00 Ex_ueg -0.1020626E+00 Ec_ueg -0.1352135E-01 Delta_ex -0.9782036E-01 Delta_ec 0.1863925E-01 Delta_et -0.2583931E+00 Pxc 0.7548259E+01 Qxc -0.5248084E+01 3,-1 67 3 -1 -0.769791 1.038916 -3.760235 Rho 0.6205329E-02 |GRAD(Rho)| 0.1647724E-16 GRAD(Rho)x 0.1181403E-16 GRAD(Rho)y 0.1130364E-16 GRAD(Rho)z 0.2038597E-17 Laplacian 0.2581483E-01 (-1/4)Del**2(Rho)) -0.6453707E-02 Diamond 0.1095793E-02 Metallicity 0.5593521E+00 Ellipticity 0.6579557E+00 Gb(Abramov) 0.4904121E-02 Vb(Abramov) -0.3354534E-02 Hb(Abramov) 0.1549587E-02 Ex_ueg -0.8421797E-03 Ec_ueg -0.1991462E-03 Delta_ex -0.1541491E-02 Delta_ec 0.1174405E-02 Delta_et -0.6662621E-02 Pxc 0.4228953E+01 Qxc -0.1312572E+01 3,-1 68 3 -1 -2.465608 -2.336983 -1.296411 Rho 0.1269101E+00 |GRAD(Rho)| 0.2153901E-15 GRAD(Rho)x -0.1218304E-15 GRAD(Rho)y 0.7173353E-16 GRAD(Rho)z -0.1624948E-15 Laplacian 0.4734770E+00 (-1/4)Del**2(Rho)) -0.1183692E+00 Diamond 0.7922462E+00 Metallicity 0.4664530E+01 Ellipticity 0.8188610E-01 Gb(Abramov) 0.1709356E+00 Vb(Abramov) -0.2235020E+00 Hb(Abramov) -0.5256640E-01 Ex_ueg -0.4710279E-01 Ec_ueg -0.6982256E-02 Delta_ex -0.4891353E-01 Delta_ec 0.1267316E-01 Delta_et -0.1647410E+00 Pxc 0.6746070E+01 Qxc -0.3859616E+01 3,-1 69 3 -1 2.739015 -0.141719 2.911189 Rho 0.2261987E+00 |GRAD(Rho)| 0.3331642E-12 GRAD(Rho)x -0.8052413E-13 GRAD(Rho)y -0.7798300E-13 GRAD(Rho)z -0.3137401E-12 Laplacian 0.8080200E+00 (-1/4)Del**2(Rho)) -0.2020050E+00 Diamond 0.2686613E+01 Metallicity 0.7161566E+01 Ellipticity 0.3188822E-01 Gb(Abramov) 0.3757820E+00 Vb(Abramov) -0.5495590E+00 Hb(Abramov) -0.1737770E+00 Ex_ueg -0.1017900E+00 Ec_ueg -0.1349029E-01 Delta_ex -0.9627839E-01 Delta_ec 0.1842344E-01 Delta_et -0.2556363E+00 Pxc 0.7545429E+01 Qxc -0.5225864E+01 3,-1 70 3 -1 -0.875529 1.030857 -0.661961 Rho 0.7085385E-01 |GRAD(Rho)| 0.5779112E-12 GRAD(Rho)x -0.3198221E-12 GRAD(Rho)y -0.3636811E-12 GRAD(Rho)z 0.3153273E-12 Laplacian 0.3030859E+00 (-1/4)Del**2(Rho)) -0.7577149E-01 Diamond 0.2792008E+00 Metallicity 0.2758374E+01 Ellipticity 0.4601864E-01 Gb(Abramov) 0.8534868E-01 Vb(Abramov) -0.9492586E-01 Hb(Abramov) -0.9577189E-02 Ex_ueg -0.2165391E-01 Ec_ueg -0.3596484E-02 Delta_ex -0.2814409E-01 Delta_ec 0.1057322E-01 Delta_et -0.1227971E+00 Pxc 0.6020857E+01 Qxc -0.2661827E+01 3,-1 71 3 -1 -1.032962 1.102730 0.787578 Rho 0.2517646E+00 |GRAD(Rho)| 0.3802362E-15 GRAD(Rho)x -0.2288454E-15 GRAD(Rho)y 0.2304552E-15 GRAD(Rho)z 0.1977365E-15 Laplacian 0.9881883E+00 (-1/4)Del**2(Rho)) -0.2470471E+00 Diamond 0.4320614E+01 Metallicity 0.6999998E+01 Ellipticity 0.2522902E-02 Gb(Abramov) 0.4529196E+00 Vb(Abramov) -0.6587920E+00 Hb(Abramov) -0.2058725E+00 Ex_ueg -0.1174117E+00 Ec_ueg -0.1525616E-01 Delta_ex -0.1239873E+00 Delta_ec 0.2703264E-01 Delta_et -0.4008097E+00 Pxc 0.7696020E+01 Qxc -0.4586578E+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 31 32 33 34 35 65 38 34 36 40 48 49 57 64 62 67 31 43 60 42 61 58 68 52 59 66 37 51 32 63 33 50 41 69 54 39 44 46 71 70 1 1 1 1 2 3 3 3 3 3 4 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 17 2 24 26 28 11 4 15 21 22 23 5 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 23 1.860378 1.741613 1.876838 1.743253 2.063820 1.739845 2.103306 1.921258 1.740233 2.021067 3.095125 1.737496 1.740429 2.111735 1.937022 1.993070 1.740346 1.972167 1.735182 2.130453 1.739401 1.953464 1.932627 2.112414 1.739827 2.010140 2.055621 1.919471 1.740889 1.738117 1.747020 1.884036 1.891372 1.614561 2.095348 1.860795 1.741653 1.876955 1.743319 2.064775 1.739887 2.103483 1.921787 1.740264 2.021519 3.111141 1.737525 1.740455 2.112024 1.937604 1.993855 1.740374 1.972904 1.735220 2.130811 1.739444 1.953729 1.933220 2.112517 1.739853 2.010590 2.055713 1.920029 1.740932 1.738150 1.747652 1.884489 1.891725 1.614597 2.096187 23 21 23 22 25 21 25 23 21 23 33 21 21 25 23 24 21 23 21 25 22 23 23 24 21 23 24 25 21 21 21 21 21 21 25 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 Mo O Mo O O Mo O Mo Mo O Mo O O O O O V O O O O O O O O O O O O 2.2616 -0.9484 2.2751 -0.7267 -0.7223 2.2251 -0.7315 2.2339 2.2778 -0.9267 2.2116 -0.7233 -0.9868 -1.1195 -1.1154 -0.6754 2.0056 -0.7196 -0.7439 -0.9220 -0.9275 -0.7487 -1.0821 -0.7588 -0.7260 -0.9649 -0.7357 -0.7592 -0.7259 1.9339 1.9461 1.9559 1.9769 1.9777 1.9696 1.9748 1.9774 1.9558 1.9439 1.9808 1.9763 1.9552 1.9330 1.9326 1.9959 1.9457 1.9762 1.9741 1.9344 1.9447 1.9732 1.9276 1.9771 1.9752 1.9325 1.9745 1.9748 1.9761 6.1357 4.9732 6.1082 4.7173 4.7117 6.1246 4.7246 6.1210 6.1066 4.9525 6.1313 4.7138 5.0063 5.1583 5.1528 4.6503 6.0494 4.7111 4.7375 4.9615 4.9527 4.7432 5.1254 4.7497 4.7186 5.0080 4.7290 4.7529 4.7173 3.6688 0.0291 3.6608 0.0325 0.0329 3.6806 0.0322 3.6677 3.6599 0.0303 3.6763 0.0331 0.0254 0.0282 0.0300 0.0291 2.9993 0.0322 0.0323 0.0261 0.0301 0.0323 0.0291 0.0321 0.0322 0.0244 0.0322 0.0316 0.0325 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 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 27 28 29 Mo O Mo O O Mo O Mo Mo O Mo O O O O O V O O O O O O O O O O O O 3.097906 -1.202013 3.098607 -1.010149 -1.004022 3.115702 -1.011022 3.125751 3.097625 -1.189870 3.129552 -1.001036 -1.087066 -1.206832 -1.206692 -0.793088 2.064958 -0.996285 -1.021809 -1.211773 -1.191129 -1.026066 -1.233299 -1.035556 -1.002853 -1.252167 -1.010623 -1.037179 -0.999572 2.317817 -0.971826 2.296399 -0.782019 -0.773191 2.323153 -0.782397 2.336745 2.296985 -0.965515 2.344271 -0.764409 -0.864243 -0.920347 -0.926106 -0.664001 1.605760 -0.766637 -0.794689 -0.939666 -0.971699 -0.799032 -0.919465 -0.808277 -0.773108 -0.985167 -0.778295 -0.806531 -0.764508 2.411770 -1.028511 2.441871 -0.809605 -0.798903 2.499904 -0.818202 2.514305 2.436603 -0.969201 2.530266 -0.792716 -0.940314 -1.167204 -1.143913 -0.630585 1.766244 -0.787991 -0.824151 -1.032901 -0.991612 -0.823425 -0.955557 -0.838454 -0.795484 -1.074128 -0.794432 -0.794575 -0.789098 -1.75820931 -1.88140583 0.06418637 2.57587029 3.08972583 -39.83163779 -33.65381991 -3.05524016 45.27137306 -0.03448567 -172.9040 237.8767 -115.3621 -187.3682 -11.9130 -249.6706 Mar10-2024 03:07:31 Nodes: 1 Procs: 1 Mar10-2024 03:07:32 Nodes: 1 Procs: 1 0 Mar10-2024 03:07:33 Nodes: 1 Procs: 1 Mar10-2024 03:07:33 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar10-2024 03:07:34 Nodes: 1 Procs: 1 Mar10-2024 03:07:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar10-2024 03:07:35 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -9.07229771 -9.15701063 -9.16141159 -9.16444527 -9.16556701 -9.16643020 -9.16669771 -9.16701257 -9.16722252 -9.16733903 -9.16739629 -9.16756012 -9.16761464 -9.16771645 -9.16783475 -9.16801074 -9.16814722 -9.16838314 -9.16858492 -9.16885818 -9.16901750 -9.16912719 -9.16924741 -9.16945133 -9.16949698 -9.16959200 -9.16973652 -9.16981607 -9.16991735 -9.17002072 -9.17018034 -9.17026157 -9.17018195 -9.17041914 -9.17043923 -9.17068632 -9.17108198 -9.17117102 -9.17126952 -9.17139103 -9.17170281 -9.17180344 -9.17187380 -9.17182146 -9.17183866 -9.17188127 -9.17197697 -9.17197540 -9.17192154 -9.17189056 -9.17191777 -9.17194279 -9.17195887 -9.17196521 -9.17197955 -9.17200653 -9.17208273 -9.17141891 -9.13656241 -9.16078779 -9.16966106 -9.17120942 -9.16933127 -9.16967973 -9.17182964 -9.17241891 -9.17003775 -9.17175798 -9.17238657 -9.17288749 -9.17260997 -9.17283377 -9.17310694 -9.17342521 -9.17371812 -9.17391240 -9.17422694 -9.17386928 -9.17448394 -9.17474888 -9.17478705 -9.17484118 -9.17488363 -9.17490655 -9.17496629 -9.17501125 -9.17506609 -9.17510687 -9.17512157 -9.17515216 -9.17516032 -9.17515904 -9.17517207 -9.17519710 -9.17519601 -9.17522555 -9.17523959 -9.17523884 -9.17522449 GEOMETRY CONVERGED