ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr19-2024 21:05:06 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.02 0.67 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Apr19-2024 21:05:06 Nodes: 1 Procs: 1 Apr19-2024 21:05:07 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr19-2024 21:05:07 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr19-2024 21:05:06 Nodes: 1 Procs: 1 Apr19-2024 21:05:07 Nodes: 1 Procs: 1 0 Apr19-2024 21:05:07 Nodes: 1 Procs: 1 Apr19-2024 21:05:08 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr19-2024 21:05:09 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.03 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Apr19-2024 21:05:06 Nodes: 1 Procs: 1 Apr19-2024 21:05:07 Nodes: 1 Procs: 1 0 Apr19-2024 21:05:07 Nodes: 1 Procs: 1 Apr19-2024 21:05:08 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr19-2024 21:05:09 Nodes: 1 Procs: 1 Apr19-2024 21:05:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr19-2024 21:05:11 Phosphorus (TZP, 1s frozen) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.02 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Apr19-2024 21:05:06 Nodes: 1 Procs: 1 Apr19-2024 21:05:07 Nodes: 1 Procs: 1 0 Apr19-2024 21:05:07 Nodes: 1 Procs: 1 Apr19-2024 21:05:08 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr19-2024 21:05:09 Nodes: 1 Procs: 1 Apr19-2024 21:05:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr19-2024 21:05:11 Nodes: 1 Procs: 1 Apr19-2024 21:05:11 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr19-2024 21:05:12 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 902.5623610000004 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0.3304106E-16 GRAD(Rho)z -0.3271919E-16 Laplacian 0.5364209E+00 (-1/4)Del**2(Rho)) -0.1341052E+00 Diamond 0.9233318E+00 Metallicity 0.4360056E+01 Ellipticity 0.1450603E-01 Gb(Abramov) 0.1868545E+00 Vb(Abramov) -0.2396038E+00 Hb(Abramov) -0.5274930E-01 Ex_ueg -0.4931277E-01 Ec_ueg -0.7260574E-02 Delta_ex -0.5573176E-01 Delta_ec 0.1398445E-01 Delta_et -0.1823476E+00 Pxc 0.6791855E+01 Qxc -0.3985266E+01 3,-1 31 3 -1 2.437252 -1.505075 -0.751157 Rho 0.1272602E+00 |GRAD(Rho)| 0.7293067E-15 GRAD(Rho)x 0.1721781E-15 GRAD(Rho)y 0.7071031E-15 GRAD(Rho)z 0.4741521E-16 Laplacian 0.4899042E+00 (-1/4)Del**2(Rho)) -0.1224760E+00 Diamond 0.8260118E+00 Metallicity 0.4528871E+01 Ellipticity 0.5182231E-01 Gb(Abramov) 0.1740971E+00 Vb(Abramov) -0.2257181E+00 Hb(Abramov) -0.5162102E-01 Ex_ueg -0.4727614E-01 Ec_ueg -0.7004156E-02 Delta_ex -0.5068816E-01 Delta_ec 0.1318316E-01 Delta_et -0.1715905E+00 Pxc 0.6749727E+01 Qxc -0.3844917E+01 3,-1 32 3 -1 2.829222 -0.319354 -1.545848 Rho 0.2378573E+00 |GRAD(Rho)| 0.2158801E-15 GRAD(Rho)x 0.1620882E-15 GRAD(Rho)y 0.4193152E-16 GRAD(Rho)z -0.1362842E-15 Laplacian 0.8683295E+00 (-1/4)Del**2(Rho)) -0.2170824E+00 Diamond 0.3046354E+01 Metallicity 0.7246405E+01 Ellipticity 0.2911942E-01 Gb(Abramov) 0.4068994E+00 Vb(Abramov) -0.5967164E+00 Hb(Abramov) -0.1898170E+00 Ex_ueg -0.1088446E+00 Ec_ueg -0.1429112E-01 Delta_ex -0.1047112E+00 Delta_ec 0.1931283E-01 Delta_et -0.2677800E+00 Pxc 0.7616242E+01 Qxc -0.5421845E+01 3,-1 33 3 -1 2.406948 0.463810 -0.352339 Rho 0.1441777E+00 |GRAD(Rho)| 0.5179718E-15 GRAD(Rho)x 0.1103515E-15 GRAD(Rho)y -0.5004677E-15 GRAD(Rho)z -0.7516232E-16 Laplacian 0.5925317E+00 (-1/4)Del**2(Rho)) -0.1481329E+00 Diamond 0.1152005E+01 Metallicity 0.4610327E+01 Ellipticity 0.1527452E-01 Gb(Abramov) 0.2125788E+00 Vb(Abramov) -0.2770247E+00 Hb(Abramov) -0.6444588E-01 Ex_ueg -0.5583619E-01 Ec_ueg -0.8071850E-02 Delta_ex -0.6309121E-01 Delta_ec 0.1531288E-01 Delta_et -0.2029838E+00 Pxc 0.6917397E+01 Qxc -0.4120140E+01 3,-1 34 3 +1 -1.558921 0.400481 0.381213 Rho 0.1242591E-01 |GRAD(Rho)| 0.5492803E-17 GRAD(Rho)x -0.4458781E-17 GRAD(Rho)y -0.3039154E-17 GRAD(Rho)z 0.1026498E-17 Laplacian 0.5618606E-01 (-1/4)Del**2(Rho)) -0.1404651E-01 Diamond 0.2179947E-02 Metallicity 0.8175826E+00 Ellipticity -0.1297304E+01 Gb(Abramov) 0.1127837E-01 Vb(Abramov) -0.8510233E-02 Hb(Abramov) 0.2768140E-02 Ex_ueg -0.2125638E-02 Ec_ueg -0.4792660E-03 Delta_ex -0.2737212E-02 Delta_ec 0.6397730E-03 Delta_et -0.4905750E-02 Pxc 0.4435195E+01 Qxc -0.4278411E+01 3,+1 35 3 -1 -1.372827 1.770967 0.296084 Rho 0.4440682E-01 |GRAD(Rho)| 0.4633237E-12 GRAD(Rho)x 0.3815362E-12 GRAD(Rho)y -0.2521022E-12 GRAD(Rho)z -0.7445494E-13 Laplacian 0.1861066E+00 (-1/4)Del**2(Rho)) -0.4652665E-01 Diamond 0.8220679E-01 Metallicity 0.2061899E+01 Ellipticity 0.3457060E-01 Gb(Abramov) 0.4700665E-01 Vb(Abramov) -0.4748664E-01 Hb(Abramov) -0.4799933E-03 Ex_ueg -0.1161407E-01 Ec_ueg -0.2108119E-02 Delta_ex -0.1496674E-01 Delta_ec 0.5722736E-02 Delta_et -0.5852068E-01 Pxc 0.5509211E+01 Qxc -0.2615312E+01 3,-1 36 3 -1 -2.066895 -1.289955 -1.356866 Rho 0.2260632E+00 |GRAD(Rho)| 0.1978010E-10 GRAD(Rho)x 0.4020405E-11 GRAD(Rho)y 0.1731499E-11 GRAD(Rho)z -0.1928965E-10 Laplacian 0.8133444E+00 (-1/4)Del**2(Rho)) -0.2033361E+00 Diamond 0.2699506E+01 Metallicity 0.7107579E+01 Ellipticity 0.3433381E-01 Gb(Abramov) 0.3764287E+00 Vb(Abramov) -0.5495212E+00 Hb(Abramov) -0.1730926E+00 Ex_ueg -0.1017087E+00 Ec_ueg -0.1348102E-01 Delta_ex -0.9688130E-01 Delta_ec 0.1851858E-01 Delta_et -0.2568291E+00 Pxc 0.7544584E+01 Qxc -0.5231573E+01 3,-1 37 3 +1 -0.427630 -1.584688 0.346541 Rho 0.1228548E-01 |GRAD(Rho)| 0.1773831E-16 GRAD(Rho)x -0.8555033E-17 GRAD(Rho)y 0.1227859E-16 GRAD(Rho)z 0.9523403E-17 Laplacian 0.5422132E-01 (-1/4)Del**2(Rho)) -0.1355533E-01 Diamond 0.2038858E-02 Metallicity 0.8313104E+00 Ellipticity -0.1296983E+01 Gb(Abramov) 0.1091500E-01 Vb(Abramov) -0.8274673E-02 Hb(Abramov) 0.2640329E-02 Ex_ueg -0.2093668E-02 Ec_ueg -0.4727637E-03 Delta_ex -0.2624399E-02 Delta_ec 0.6012843E-03 Delta_et -0.4612377E-02 Pxc 0.4428572E+01 Qxc -0.4364655E+01 3,+1 38 3 -1 -2.572241 -0.375859 -0.373749 Rho 0.1162165E+00 |GRAD(Rho)| 0.3624083E-12 GRAD(Rho)x 0.6911911E-13 GRAD(Rho)y -0.3527253E-12 GRAD(Rho)z -0.4633812E-13 Laplacian 0.4745924E+00 (-1/4)Del**2(Rho)) -0.1186481E+00 Diamond 0.7079821E+00 Metallicity 0.4018573E+01 Ellipticity 0.1683129E-01 Gb(Abramov) 0.1585647E+00 Vb(Abramov) -0.1984814E+00 Hb(Abramov) -0.3991663E-01 Ex_ueg -0.4188662E-01 Ec_ueg -0.6317451E-02 Delta_ex -0.4792226E-01 Delta_ec 0.1280674E-01 Delta_et -0.1636873E+00 Pxc 0.6630303E+01 Qxc -0.3741955E+01 3,-1 39 3 -1 -1.780252 -1.070746 0.490367 Rho 0.9502409E-01 |GRAD(Rho)| 0.2933888E-13 GRAD(Rho)x -0.1911539E-13 GRAD(Rho)y -0.1115087E-13 GRAD(Rho)z -0.1926214E-13 Laplacian 0.3632371E+00 (-1/4)Del**2(Rho)) -0.9080927E-01 Diamond 0.4183192E+00 Metallicity 0.3753869E+01 Ellipticity 0.1136939E-01 Gb(Abramov) 0.1173539E+00 Vb(Abramov) -0.1438985E+00 Hb(Abramov) -0.2654460E-01 Ex_ueg -0.3202555E-01 Ec_ueg -0.5024627E-02 Delta_ex -0.3486341E-01 Delta_ec 0.1003153E-01 Delta_et -0.1230998E+00 Pxc 0.6373717E+01 Qxc -0.3475383E+01 3,-1 40 3 +1 -0.980788 2.182742 -0.011399 Rho 0.3241314E-01 |GRAD(Rho)| 0.1523094E-15 GRAD(Rho)x -0.1251843E-15 GRAD(Rho)y -0.7255954E-16 GRAD(Rho)z 0.4756211E-16 Laplacian 0.1379555E+00 (-1/4)Del**2(Rho)) -0.3448886E-01 Diamond 0.2257161E-01 Metallicity 0.1645923E+01 Ellipticity -0.2408886E+01 Gb(Abramov) 0.3245358E-01 Vb(Abramov) -0.3041829E-01 Hb(Abramov) 0.2035287E-02 Ex_ueg -0.7632729E-02 Ec_ueg -0.1468738E-02 Delta_ex -0.8953095E-02 Delta_ec 0.1897427E-02 Delta_et -0.1783009E-01 Pxc 0.5196793E+01 Qxc -0.4718545E+01 3,+1 41 3 -1 -0.079269 2.982797 -0.587698 Rho 0.1218157E+00 |GRAD(Rho)| 0.9886037E-16 GRAD(Rho)x 0.8082727E-16 GRAD(Rho)y 0.5675121E-16 GRAD(Rho)z -0.4429982E-17 Laplacian 0.4574426E+00 (-1/4)Del**2(Rho)) -0.1143606E+00 Diamond 0.7278323E+00 Metallicity 0.4509366E+01 Ellipticity 0.5657539E-01 Gb(Abramov) 0.1621894E+00 Vb(Abramov) -0.2100182E+00 Hb(Abramov) -0.4782878E-01 Ex_ueg -0.4459877E-01 Ec_ueg -0.6664562E-02 Delta_ex -0.4678615E-01 Delta_ec 0.1234334E-01 Delta_et -0.1592982E+00 Pxc 0.6691928E+01 Qxc -0.3790396E+01 3,-1 42 3 +1 1.307007 -1.959630 -0.072089 Rho 0.3121657E-01 |GRAD(Rho)| 0.7136828E-16 GRAD(Rho)x 0.1590346E-16 GRAD(Rho)y -0.6470467E-16 GRAD(Rho)z -0.2556983E-16 Laplacian 0.1315667E+00 (-1/4)Del**2(Rho)) -0.3289167E-01 Diamond 0.1900592E-01 Metallicity 0.1620974E+01 Ellipticity -0.2047443E+01 Gb(Abramov) 0.3081387E-01 Vb(Abramov) -0.2873607E-01 Hb(Abramov) 0.2077801E-02 Ex_ueg -0.7259366E-02 Ec_ueg -0.1406529E-02 Delta_ex -0.8334164E-02 Delta_ec 0.1603724E-02 Delta_et -0.1496512E-01 Pxc 0.5161193E+01 Qxc -0.5196758E+01 3,+1 43 3 -1 0.862500 -2.073482 0.236537 Rho 0.3853011E-01 |GRAD(Rho)| 0.2835881E-14 GRAD(Rho)x -0.2327993E-16 GRAD(Rho)y -0.2802746E-14 GRAD(Rho)z -0.4316150E-15 Laplacian 0.1603805E+00 (-1/4)Del**2(Rho)) -0.4009512E-01 Diamond 0.5790465E-01 Metallicity 0.1888551E+01 Ellipticity 0.8812777E-01 Gb(Abramov) 0.3935036E-01 Vb(Abramov) -0.3860560E-01 Hb(Abramov) 0.7447607E-03 Ex_ueg -0.9611371E-02 Ec_ueg -0.1791435E-02 Delta_ex -0.1242298E-01 Delta_ec 0.4880743E-02 Delta_et -0.4802630E-01 Pxc 0.5365179E+01 Qxc -0.2545304E+01 3,-1 44 3 -1 1.582995 -2.826367 -0.459910 Rho 0.1446846E+00 |GRAD(Rho)| 0.1203607E-15 GRAD(Rho)x -0.4515702E-16 GRAD(Rho)y -0.3741853E-16 GRAD(Rho)z 0.1051066E-15 Laplacian 0.5460937E+00 (-1/4)Del**2(Rho)) -0.1365234E+00 Diamond 0.1060973E+01 Metallicity 0.5031718E+01 Ellipticity 0.5787057E-01 Gb(Abramov) 0.2055069E+00 Vb(Abramov) -0.2744903E+00 Hb(Abramov) -0.6898343E-01 Ex_ueg -0.5609808E-01 Ec_ueg -0.8104122E-02 Delta_ex -0.5814178E-01 Delta_ec 0.1400303E-01 Delta_et -0.1855051E+00 Pxc 0.6922166E+01 Qxc -0.4152085E+01 3,-1 45 3 -1 -0.125334 -3.076418 -0.119120 Rho 0.1512397E+00 |GRAD(Rho)| 0.1960104E-15 GRAD(Rho)x -0.1934759E-15 GRAD(Rho)y 0.1859407E-16 GRAD(Rho)z -0.2532629E-16 Laplacian 0.6085738E+00 (-1/4)Del**2(Rho)) -0.1521435E+00 Diamond 0.1230912E+01 Metallicity 0.4861196E+01 Ellipticity 0.3853260E-01 Gb(Abramov) 0.2246955E+00 Vb(Abramov) -0.2972475E+00 Hb(Abramov) -0.7255203E-01 Ex_ueg -0.5951224E-01 Ec_ueg -0.8522922E-02 Delta_ex -0.6534353E-01 Delta_ec 0.1515224E-01 Delta_et -0.2013360E+00 Pxc 0.6982609E+01 Qxc -0.4312466E+01 3,-1 46 3 -1 0.280967 1.966155 0.081105 Rho 0.7995245E-01 |GRAD(Rho)| 0.5414097E-16 GRAD(Rho)x -0.4092863E-17 GRAD(Rho)y -0.5127599E-16 GRAD(Rho)z 0.1688984E-16 Laplacian 0.3224192E+00 (-1/4)Del**2(Rho)) -0.8060481E-01 Diamond 0.3011219E+00 Metallicity 0.3171358E+01 Ellipticity 0.7624076E-01 Gb(Abramov) 0.9634098E-01 Vb(Abramov) -0.1120772E+00 Hb(Abramov) -0.1573618E-01 Ex_ueg -0.2543865E-01 Ec_ueg -0.4127609E-02 Delta_ex -0.2973736E-01 Delta_ec 0.9230812E-02 Delta_et -0.1092031E+00 Pxc 0.6163048E+01 Qxc -0.3221532E+01 3,-1 47 3 -1 -3.059712 -1.819460 -0.343580 Rho 0.2308974E+00 |GRAD(Rho)| 0.3965828E-10 GRAD(Rho)x -0.3441658E-10 GRAD(Rho)y -0.1918543E-10 GRAD(Rho)z 0.4494193E-11 Laplacian 0.8030170E+00 (-1/4)Del**2(Rho)) -0.2007542E+00 Diamond 0.2745784E+01 Metallicity 0.7457391E+01 Ellipticity 0.2338416E-01 Gb(Abramov) 0.3833533E+00 Vb(Abramov) -0.5659524E+00 Hb(Abramov) -0.1825991E+00 Ex_ueg -0.1046190E+00 Ec_ueg -0.1381215E-01 Delta_ex -0.9624347E-01 Delta_ec 0.1829087E-01 Delta_et -0.2544433E+00 Pxc 0.7574418E+01 Qxc -0.5261830E+01 3,-1 48 3 -1 -1.571978 -2.155515 -0.323246 Rho 0.1157561E+00 |GRAD(Rho)| 0.1391028E-15 GRAD(Rho)x 0.5950915E-16 GRAD(Rho)y -0.1243580E-15 GRAD(Rho)z -0.1852969E-16 Laplacian 0.4726014E+00 (-1/4)Del**2(Rho)) -0.1181503E+00 Diamond 0.7019105E+00 Metallicity 0.4008892E+01 Ellipticity 0.1262953E-01 Gb(Abramov) 0.1577089E+00 Vb(Abramov) -0.1972675E+00 Hb(Abramov) -0.3955855E-01 Ex_ueg -0.4166551E-01 Ec_ueg -0.6289008E-02 Delta_ex -0.4767989E-01 Delta_ec 0.1277118E-01 Delta_et -0.1631268E+00 Pxc 0.6625132E+01 Qxc -0.3733396E+01 3,-1 49 3 -1 3.514899 -0.564267 -0.198367 Rho 0.2401045E+00 |GRAD(Rho)| 0.2134540E-14 GRAD(Rho)x -0.1584995E-14 GRAD(Rho)y 0.1103576E-14 GRAD(Rho)z 0.9089409E-15 Laplacian 0.8590424E+00 (-1/4)Del**2(Rho)) -0.2147606E+00 Diamond 0.3054460E+01 Metallicity 0.7440449E+01 Ellipticity 0.2248655E-01 Gb(Abramov) 0.4094929E+00 Vb(Abramov) -0.6042253E+00 Hb(Abramov) -0.1947323E+00 Ex_ueg -0.1102179E+00 Ec_ueg -0.1444634E-01 Delta_ex -0.1038797E+00 Delta_ec 0.1911395E-01 Delta_et -0.2653815E+00 Pxc 0.7629470E+01 Qxc -0.5434757E+01 3,-1 50 3 -1 0.352327 -0.368305 1.009633 Rho 0.1789471E+00 |GRAD(Rho)| 0.1801293E-12 GRAD(Rho)x -0.1019242E-12 GRAD(Rho)y 0.9042110E-13 GRAD(Rho)z 0.1178222E-12 Laplacian 0.5130664E+00 (-1/4)Del**2(Rho)) -0.1282666E+00 Diamond 0.1437160E+01 Metallicity 0.7632159E+01 Ellipticity 0.2543668E-01 Gb(Abramov) 0.2486696E+00 Vb(Abramov) -0.3690726E+00 Hb(Abramov) -0.1204030E+00 Ex_ueg -0.7447628E-01 Ec_ueg -0.1032164E-01 Delta_ex -0.5876670E-01 Delta_ec 0.1458089E-01 Delta_et -0.2046893E+00 Pxc 0.7215550E+01 Qxc -0.4030392E+01 3,-1 51 3 -1 0.189378 0.079239 1.957277 Rho 0.2298626E+00 |GRAD(Rho)| 0.1111030E-15 GRAD(Rho)x 0.1095518E-15 GRAD(Rho)y 0.8946898E-17 GRAD(Rho)z 0.1619381E-16 Laplacian 0.1046625E+01 (-1/4)Del**2(Rho)) -0.2616561E+00 Diamond 0.3635545E+01 Metallicity 0.5678968E+01 Ellipticity 0.3118319E-02 Gb(Abramov) 0.4220936E+00 Vb(Abramov) -0.5825310E+00 Hb(Abramov) -0.1604374E+00 Ex_ueg -0.1039943E+00 Ec_ueg -0.1374116E-01 Delta_ex -0.1257234E+00 Delta_ec 0.2463635E-01 Delta_et -0.3457726E+00 Pxc 0.7568087E+01 Qxc -0.5103167E+01 3,-1 52 3 -1 1.750898 -0.682094 -0.056030 Rho 0.9397862E-01 |GRAD(Rho)| 0.1727919E-13 GRAD(Rho)x -0.1443350E-13 GRAD(Rho)y -0.3142107E-14 GRAD(Rho)z 0.8965037E-14 Laplacian 0.3828286E+00 (-1/4)Del**2(Rho)) -0.9570715E-01 Diamond 0.4376477E+00 Metallicity 0.3496691E+01 Ellipticity 0.9573007E-01 Gb(Abramov) 0.1195812E+00 Vb(Abramov) -0.1434552E+00 Hb(Abramov) -0.2387400E-01 Ex_ueg -0.3155662E-01 Ec_ueg -0.4961765E-02 Delta_ex -0.3669813E-01 Delta_ec 0.1068503E-01 Delta_et -0.1309233E+00 Pxc 0.6359959E+01 Qxc -0.3434537E+01 3,-1 53 3 -1 -0.585839 -0.346901 1.377546 Rho 0.1930095E+00 |GRAD(Rho)| 0.1700164E-15 GRAD(Rho)x -0.1690477E-15 GRAD(Rho)y 0.8631848E-17 GRAD(Rho)z -0.1593495E-16 Laplacian 0.6284682E+00 (-1/4)Del**2(Rho)) -0.1571171E+00 Diamond 0.1900716E+01 Metallicity 0.7067966E+01 Ellipticity 0.4334848E-01 Gb(Abramov) 0.2898277E+00 Vb(Abramov) -0.4225384E+00 Hb(Abramov) -0.1327106E+00 Ex_ueg -0.8238031E-01 Ec_ueg -0.1125158E-01 Delta_ex -0.7313802E-01 Delta_ec 0.1718551E-01 Delta_et -0.2429192E+00 Pxc 0.7321665E+01 Qxc -0.4255796E+01 3,-1 54 3 -1 -2.670150 1.354030 -0.164941 Rho 0.1494444E+00 |GRAD(Rho)| 0.4219155E-15 GRAD(Rho)x -0.2204047E-15 GRAD(Rho)y -0.3288927E-15 GRAD(Rho)z -0.1458218E-15 Laplacian 0.6045037E+00 (-1/4)Del**2(Rho)) -0.1511259E+00 Diamond 0.1204989E+01 Metallicity 0.4797483E+01 Ellipticity 0.3888789E-01 Gb(Abramov) 0.2215879E+00 Vb(Abramov) -0.2920500E+00 Hb(Abramov) -0.7046202E-01 Ex_ueg -0.5857214E-01 Ec_ueg -0.8407954E-02 Delta_ex -0.6471277E-01 Delta_ec 0.1509103E-01 Delta_et -0.2001893E+00 Pxc 0.6966277E+01 Qxc -0.4288160E+01 3,-1 55 3 -1 -2.558410 2.509380 0.917905 Rho 0.2263137E+00 |GRAD(Rho)| 0.4721930E-15 GRAD(Rho)x -0.3254639E-16 GRAD(Rho)y 0.4083376E-16 GRAD(Rho)z 0.4692969E-15 Laplacian 0.7962329E+00 (-1/4)Del**2(Rho)) -0.1990582E+00 Diamond 0.2658254E+01 Metallicity 0.7273742E+01 Ellipticity 0.3168210E-02 Gb(Abramov) 0.3740218E+00 Vb(Abramov) -0.5489854E+00 Hb(Abramov) -0.1749636E+00 Ex_ueg -0.1018590E+00 Ec_ueg -0.1349815E-01 Delta_ex -0.9493943E-01 Delta_ec 0.1824673E-01 Delta_et -0.2535738E+00 Pxc 0.7546146E+01 Qxc -0.5203092E+01 3,-1 56 3 -1 -0.154194 0.509761 1.051478 Rho 0.1828168E+00 |GRAD(Rho)| 0.2581674E-15 GRAD(Rho)x -0.5399549E-16 GRAD(Rho)y 0.2112808E-15 GRAD(Rho)z -0.1381858E-15 Laplacian 0.5423906E+00 (-1/4)Del**2(Rho)) -0.1355977E+00 Diamond 0.1552163E+01 Metallicity 0.7481603E+01 Ellipticity 0.2634096E-01 Gb(Abramov) 0.2594797E+00 Vb(Abramov) -0.3833618E+00 Hb(Abramov) -0.1238821E+00 Ex_ueg -0.7663138E-01 Ec_ueg -0.1057642E-01 Delta_ex -0.6239958E-01 Delta_ec 0.1524257E-01 Delta_et -0.2144166E+00 Pxc 0.7245495E+01 Qxc -0.4093771E+01 3,-1 57 3 -1 1.184970 2.921808 -1.312937 Rho 0.2258853E+00 |GRAD(Rho)| 0.8918269E-14 GRAD(Rho)x 0.8085167E-14 GRAD(Rho)y -0.8903062E-15 GRAD(Rho)z -0.3656906E-14 Laplacian 0.8254608E+00 (-1/4)Del**2(Rho)) -0.2063652E+00 Diamond 0.2727516E+01 Metallicity 0.6994071E+01 Ellipticity 0.3358710E-01 Gb(Abramov) 0.3781323E+00 Vb(Abramov) -0.5498994E+00 Hb(Abramov) -0.1717671E+00 Ex_ueg -0.1016020E+00 Ec_ueg -0.1346887E-01 Delta_ex -0.9824904E-01 Delta_ec 0.1869965E-01 Delta_et -0.2589296E+00 Pxc 0.7543474E+01 Qxc -0.5254058E+01 3,-1 58 3 -1 1.230725 3.399586 0.112601 Rho 0.2298148E+00 |GRAD(Rho)| 0.3887998E-12 GRAD(Rho)x -0.1321000E-12 GRAD(Rho)y -0.2842517E-12 GRAD(Rho)z -0.2300345E-12 Laplacian 0.8041698E+00 (-1/4)Del**2(Rho)) -0.2010424E+00 Diamond 0.2733545E+01 Metallicity 0.7388599E+01 Ellipticity 0.1894331E-01 Gb(Abramov) 0.3815986E+00 Vb(Abramov) -0.5621548E+00 Hb(Abramov) -0.1805562E+00 Ex_ueg -0.1039655E+00 Ec_ueg -0.1373788E-01 Delta_ex -0.9626050E-01 Delta_ec 0.1833512E-01 Delta_et -0.2549676E+00 Pxc 0.7567794E+01 Qxc -0.5250060E+01 3,-1 59 3 -1 -3.147228 2.757873 -0.413462 Rho 0.2231719E+00 |GRAD(Rho)| 0.5056345E-16 GRAD(Rho)x 0.3171291E-16 GRAD(Rho)y 0.4824700E-17 GRAD(Rho)z -0.3908549E-16 Laplacian 0.8260145E+00 (-1/4)Del**2(Rho)) -0.2065036E+00 Diamond 0.2665476E+01 Metallicity 0.6850010E+01 Ellipticity 0.1766926E-01 Gb(Abramov) 0.3734277E+00 Vb(Abramov) -0.5403519E+00 Hb(Abramov) -0.1669241E+00 Ex_ueg -0.9997797E-01 Ec_ueg -0.1328359E-01 Delta_ex -0.9786429E-01 Delta_ec 0.1852078E-01 Delta_et -0.2552608E+00 Pxc 0.7526424E+01 Qxc -0.5284027E+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 55 28 45 27 43 44 30 33 58 41 57 46 39 53 48 38 47 36 59 26 54 35 49 52 31 32 50 51 56 1 2 2 2 2 2 3 3 4 4 4 4 6 6 8 8 8 8 9 10 10 10 11 12 12 12 15 15 15 10 5 13 14 18 21 4 12 7 16 22 25 8 15 13 17 19 20 10 16 17 25 12 18 21 24 18 23 25 1.740666 1.740372 1.885977 1.741609 2.454364 1.914535 1.941762 1.928869 1.734504 1.986113 1.740619 2.149354 2.088851 1.578757 1.991924 1.990132 1.732867 1.741307 1.743972 1.918547 1.889856 2.391953 1.744109 2.103101 1.989814 1.747739 1.610775 1.497370 1.601867 1.740714 1.740420 1.886465 1.741636 2.455155 1.915068 1.942495 1.929442 1.734555 1.987269 1.740659 2.150729 2.090419 1.579114 1.992765 1.990990 1.732948 1.741352 1.743991 1.919113 1.890355 2.393037 1.744139 2.104232 1.990784 1.747751 1.611055 1.497385 1.602067 21 21 23 21 27 23 23 23 21 24 21 25 25 21 23 23 22 21 21 23 23 27 21 25 23 21 21 21 21 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 O Mo O Mo O O O Mo O Mo O W O O P O O O O O O O O O O -0.7490 2.2360 -0.9710 2.1951 -0.7486 -0.9184 -0.7276 2.1383 -0.7397 2.2380 -0.7991 2.3723 -0.9480 -0.7399 1.9391 -0.9489 -0.9454 -1.0469 -0.7160 -0.7111 -0.9751 -0.7186 -0.8869 -0.7952 -1.0334 1.9754 1.9661 1.9330 1.9965 1.9760 1.9075 1.9767 2.0157 1.9718 1.9592 1.9650 2.1144 1.9370 1.9729 2.5689 1.9419 1.9357 1.8917 1.9784 1.9753 1.9412 1.9754 1.9120 1.9642 1.8914 4.7417 6.1236 5.0083 6.1289 4.7406 4.9719 4.7178 6.1556 4.7366 6.1230 4.7987 6.1222 4.9848 4.7354 7.6648 4.9781 4.9839 5.1171 4.7040 4.7036 5.0032 4.7112 4.9358 4.7962 5.1058 0.0319 3.6743 0.0297 3.6795 0.0320 0.0389 0.0332 3.6904 0.0313 3.6798 0.0355 3.3643 0.0263 0.0316 0.8272 0.0288 0.0258 0.0381 0.0335 0.0322 0.0306 0.0320 0.0391 0.0349 0.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0267 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 O Mo O Mo O O O Mo O Mo O W O O P O O O O O O O O O O -1.026181 3.101104 -1.100828 3.111717 -1.026956 -1.047903 -1.003447 3.122591 -1.020858 3.105493 -0.837672 2.437980 -1.225703 -1.021323 1.987040 -1.206081 -1.226527 -1.070218 -0.988512 -1.002286 -1.101082 -1.002837 -0.960165 -0.843395 -1.153951 -0.790734 2.320937 -0.848820 2.329427 -0.792142 -0.903029 -0.764225 2.357188 -0.796464 2.328065 -0.714281 1.937145 -0.972338 -0.798496 1.632307 -0.978822 -0.968841 -0.837099 -0.736421 -0.785311 -0.897095 -0.776810 -0.871759 -0.726573 -0.945810 -0.811996 2.410849 -0.975209 2.506778 -0.807367 -0.963344 -0.792479 2.485367 -0.785903 2.427198 -0.731546 2.067827 -1.057560 -0.791048 1.701132 -1.048488 -1.068039 -0.900765 -0.713809 -0.826309 -0.953735 -0.790284 -0.845525 -0.730182 -1.005564 -1.75551102 -0.52896918 -1.21669562 2.20044895 -12.52569171 18.00300059 4.09964788 -29.13583225 0.74853139 41.66152397 -161.2337 196.1191 -62.3084 -174.1257 -12.7763 -214.3250 Apr19-2024 21:05:06 Nodes: 1 Procs: 1 Apr19-2024 21:05:07 Nodes: 1 Procs: 1 0 Apr19-2024 21:05:07 Nodes: 1 Procs: 1 Apr19-2024 21:05:08 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr19-2024 21:05:09 Nodes: 1 Procs: 1 Apr19-2024 21:05:10 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr19-2024 21:05:11 Nodes: 1 Procs: 1 Apr19-2024 21:05:11 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr19-2024 21:05:12 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -6.92555583 -7.29606617 -7.62877148 -7.74610444 -7.80435296 -7.82482786 -7.84963555 -7.85448982 -7.86042907 -7.86342693 -7.86544014 -7.86655022 -7.86790965 -7.86854225 -7.86882660 -7.86908859 -7.86912560 -7.86916617 -7.86935153 -7.86937454 -7.86942618 -7.86946388 -7.86949259 -7.86951434 -7.86955362 -7.86959508 -7.86963793 -7.86965875 -7.86971636 -7.86977151 -7.86979880 -7.86983625 -7.86988183 -7.86989723 -7.86994082 -7.86988609 -7.87012690 -7.87018925 -7.87025753 -7.87015661 -7.87030592 -7.87012144 -7.86752075 -7.86924735 -7.86975279 -7.87044190 -7.87067531 -7.87076912 -7.87103554 -7.87086728 -7.87147696 -7.87206550 -7.87235064 -7.87262518 -7.87338277 -7.87369158 -7.87419556 -7.87485608 -7.87519492 -7.87542394 -7.87550966 -7.87563528 -7.87565088 -7.87567608 -7.87574053 -7.87577263 -7.87579545 -7.87581913 -7.87573040 -7.87575788 -7.87583125 -7.87589361 -7.87586841 -7.87585250 -7.87587615 -7.87593615 -7.87603570 -7.87603949 -7.87606443 -7.87607695 -7.87605553 -7.87609903 -7.87623164 -7.87622331 -7.87623424 -7.87624754 -7.87627582 -7.87627978 -7.87627635 -7.87630001 -7.87629236 -7.87628598 -7.87630248 -7.87630002 GEOMETRY CONVERGED