ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 14:15:42 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.31 0.03 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 Oct30-2023 14:15:42 Nodes: 1 Procs: 1 Oct30-2023 14:15:42 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 14:15:42 Hydrogen (TZP) 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 Oct30-2023 14:15:42 Nodes: 1 Procs: 1 Oct30-2023 14:15:42 Nodes: 1 Procs: 1 0 Oct30-2023 14:15:42 Nodes: 1 Procs: 1 Oct30-2023 14:15:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 14:15:43 Hydrogen (TZP) kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 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 Oct30-2023 14:15:42 Nodes: 1 Procs: 1 Oct30-2023 14:15:42 Nodes: 1 Procs: 1 0 Oct30-2023 14:15:42 Nodes: 1 Procs: 1 Oct30-2023 14:15:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct30-2023 14:15:43 Nodes: 1 Procs: 1 Oct30-2023 14:15:44 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 14:15:46 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 727.5134000000004 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7 8 9 10 11 12 13 14 15 16 74 74 74 8 8 8 8 8 8 8 8 8 8 8 1 1 3.726303 3.571045 7.230087 7.095111 3.883848 9.596330 4.813557 1.614030 9.631286 2.912506 3.021132 5.776493 8.781391 3.473960 9.356358 6.518806 2.195265 10.392144 3.807581 1.568408 11.066213 6.999250 4.968656 10.963735 2.669868 4.763042 7.953552 5.301795 3.408748 8.710497 7.015614 5.182694 8.074629 3.468890 1.922722 8.248356 5.117434 4.535141 6.320113 5.259021 -0.029616 9.201905 5.871441 4.805243 6.934110 7.905757 5.408140 7.740711 1 3 -3 3.726303 3.571045 7.230087 Rho 0.4361416E+07 3,-3 2 3 -3 7.095111 3.883848 9.596330 Rho 0.4361416E+07 3,-3 3 3 -3 4.813557 1.614030 9.631286 Rho 0.4361416E+07 3,-3 4 3 -3 2.912506 3.021132 5.776493 Rho 0.3192639E+03 3,-3 5 3 -3 8.781391 3.473960 9.356358 Rho 0.3192848E+03 3,-3 6 3 -3 6.518806 2.195265 10.392144 Rho 0.3189539E+03 3,-3 7 3 -3 3.807581 1.568408 11.066213 Rho 0.3192688E+03 3,-3 8 3 -3 6.999250 4.968656 10.963735 Rho 0.3192838E+03 3,-3 9 3 -3 2.669868 4.763042 7.953552 Rho 0.3192710E+03 3,-3 10 3 -3 5.301795 3.408748 8.710497 Rho 0.3188031E+03 3,-3 11 3 -3 7.015614 5.182694 8.074629 Rho 0.3186580E+03 3,-3 12 3 -3 3.468890 1.922722 8.248356 Rho 0.3189363E+03 3,-3 13 3 -3 5.117434 4.535141 6.320113 Rho 0.3187198E+03 3,-3 14 3 -3 5.259021 -0.029616 9.201905 Rho 0.3192613E+03 3,-3 15 3 -3 5.871441 4.805243 6.934110 Rho 0.4279487E+00 3,-3 16 3 -3 7.905757 5.408140 7.740711 Rho 0.4694983E+00 3,-3 17 3 -1 4.480552 4.082026 6.769190 Rho 0.1533917E+00 |GRAD(Rho)| 0.1556589E-15 GRAD(Rho)x 0.1333569E-16 GRAD(Rho)y 0.1277326E-15 GRAD(Rho)z 0.8795590E-16 Laplacian 0.5619502E+00 (-1/4)Del**2(Rho)) -0.1404875E+00 Diamond 0.1201848E+01 Metallicity 0.5389956E+01 Ellipticity 0.1145013E+00 Gb(Abramov) 0.2198620E+00 Vb(Abramov) -0.2992364E+00 Hb(Abramov) -0.7937443E-01 Ex_ueg -0.6064397E-01 Ec_ueg -0.8660985E-02 Delta_ex -0.6099123E-01 Delta_ec 0.1473217E-01 Delta_et -0.1980353E+00 Pxc 0.7001971E+01 Qxc -0.4140004E+01 3,-1 18 3 +1 5.903958 2.801716 9.540980 Rho 0.4481463E-01 |GRAD(Rho)| 0.3961391E-09 GRAD(Rho)x -0.1884033E-09 GRAD(Rho)y -0.3326683E-09 GRAD(Rho)z 0.1037409E-09 Laplacian 0.1813727E+00 (-1/4)Del**2(Rho)) -0.4534318E-01 Diamond 0.4535984E-01 Metallicity 0.2148198E+01 Ellipticity -0.4108104E+01 Gb(Abramov) 0.4646314E-01 Vb(Abramov) -0.4758310E-01 Hb(Abramov) -0.1119960E-02 Ex_ueg -0.1175650E-01 Ec_ueg -0.2130317E-02 Delta_ex -0.1283577E-01 Delta_ec 0.2392753E-02 Delta_et -0.2392267E-01 Pxc 0.5518665E+01 Qxc -0.5364438E+01 3,+1 19 3 +1 5.844063 4.317217 7.774792 Rho 0.1439138E-01 |GRAD(Rho)| 0.4114041E-16 GRAD(Rho)x -0.3106409E-16 GRAD(Rho)y -0.2359061E-16 GRAD(Rho)z 0.1307819E-16 Laplacian 0.6799632E-01 (-1/4)Del**2(Rho)) -0.1699908E-01 Diamond 0.3989127E-02 Metallicity 0.8629093E+00 Ellipticity -0.1542721E+01 Gb(Abramov) 0.1377750E-01 Vb(Abramov) -0.1055592E-01 Hb(Abramov) 0.3221583E-02 Ex_ueg -0.2585364E-02 Ec_ueg -0.5710590E-03 Delta_ex -0.3619231E-02 Delta_ec 0.1081888E-02 Delta_et -0.8340894E-02 Pxc 0.4527315E+01 Qxc -0.3345292E+01 3,+1 20 3 -1 6.775254 2.988236 10.007453 Rho 0.1411753E+00 |GRAD(Rho)| 0.4457957E-15 GRAD(Rho)x 0.9953654E-16 GRAD(Rho)y 0.4308348E-15 GRAD(Rho)z -0.5663601E-16 Laplacian 0.5316415E+00 (-1/4)Del**2(Rho)) -0.1329104E+00 Diamond 0.1015848E+01 Metallicity 0.4961260E+01 Ellipticity 0.8008102E-01 Gb(Abramov) 0.1985074E+00 Vb(Abramov) -0.2641044E+00 Hb(Abramov) -0.6559703E-01 Ex_ueg -0.5429126E-01 Ec_ueg -0.7881019E-02 Delta_ex -0.5640489E-01 Delta_ec 0.1396480E-01 Delta_et -0.1848561E+00 Pxc 0.6888862E+01 Qxc -0.4039076E+01 3,-1 21 3 -1 5.716973 1.936072 10.024825 Rho 0.1401524E+00 |GRAD(Rho)| 0.1384494E-15 GRAD(Rho)x -0.2526191E-16 GRAD(Rho)y -0.3153673E-16 GRAD(Rho)z -0.1324217E-15 Laplacian 0.5240629E+00 (-1/4)Del**2(Rho)) -0.1310157E+00 Diamond 0.9960505E+00 Metallicity 0.4972377E+01 Ellipticity 0.7660232E-01 Gb(Abramov) 0.1959204E+00 Vb(Abramov) -0.2608251E+00 Hb(Abramov) -0.6490467E-01 Ex_ueg -0.5376741E-01 Ec_ueg -0.7816137E-02 Delta_ex -0.5553978E-01 Delta_ec 0.1385600E-01 Delta_et -0.1833453E+00 Pxc 0.6879026E+01 Qxc -0.4008357E+01 3,-1 22 3 -1 4.108970 1.795044 8.894292 Rho 0.1409674E+00 |GRAD(Rho)| 0.8753282E-15 GRAD(Rho)x 0.7314028E-15 GRAD(Rho)y -0.1146374E-15 GRAD(Rho)z 0.4670201E-15 Laplacian 0.5267187E+00 (-1/4)Del**2(Rho)) -0.1316797E+00 Diamond 0.1010577E+01 Metallicity 0.4995347E+01 Ellipticity 0.6990214E-01 Gb(Abramov) 0.1974174E+00 Vb(Abramov) -0.2631551E+00 Hb(Abramov) -0.6573773E-01 Ex_ueg -0.5418471E-01 Ec_ueg -0.7867830E-02 Delta_ex -0.5592661E-01 Delta_ec 0.1395469E-01 Delta_et -0.1849163E+00 Pxc 0.6886868E+01 Qxc -0.4007729E+01 3,-1 23 3 -1 4.269024 1.589607 10.407955 Rho 0.2344134E+00 |GRAD(Rho)| 0.3362440E-14 GRAD(Rho)x 0.1819508E-14 GRAD(Rho)y 0.1164298E-15 GRAD(Rho)z -0.2825214E-14 Laplacian 0.8472448E+00 (-1/4)Del**2(Rho)) -0.2118112E+00 Diamond 0.2920251E+01 Metallicity 0.7248392E+01 Ellipticity 0.2304517E-01 Gb(Abramov) 0.3970892E+00 Vb(Abramov) -0.5823673E+00 Hb(Abramov) -0.1852780E+00 Ex_ueg -0.1067485E+00 Ec_ueg -0.1405378E-01 Delta_ex -0.1017788E+00 Delta_ec 0.1892065E-01 Delta_et -0.2621710E+00 Pxc 0.7595711E+01 Qxc -0.5379248E+01 3,-1 24 3 +1 4.355396 2.766700 8.366465 Rho 0.4202019E-01 |GRAD(Rho)| 0.7582251E-16 GRAD(Rho)x 0.7383780E-16 GRAD(Rho)y 0.1135692E-16 GRAD(Rho)z -0.1296353E-16 Laplacian 0.1734573E+00 (-1/4)Del**2(Rho)) -0.4336432E-01 Diamond 0.3976135E-01 Metallicity 0.2017672E+01 Ellipticity -0.3339734E+01 Gb(Abramov) 0.4349205E-01 Vb(Abramov) -0.4361977E-01 Hb(Abramov) -0.1277229E-03 Ex_ueg -0.1078936E-01 Ec_ueg -0.1978776E-02 Delta_ex -0.1205816E-01 Delta_ec 0.2297149E-02 Delta_et -0.2270576E-01 Pxc 0.5452543E+01 Qxc -0.5249185E+01 3,+1 25 3 -1 8.006635 3.660738 9.463620 Rho 0.2347227E+00 |GRAD(Rho)| 0.9542582E-15 GRAD(Rho)x 0.8806974E-15 GRAD(Rho)y -0.1956172E-15 GRAD(Rho)z 0.3109898E-15 Laplacian 0.8772795E+00 (-1/4)Del**2(Rho)) -0.2193199E+00 Diamond 0.3021670E+01 Metallicity 0.7015634E+01 Ellipticity 0.3432006E-01 Gb(Abramov) 0.4026579E+00 Vb(Abramov) -0.5859959E+00 Hb(Abramov) -0.1833380E+00 Ex_ueg -0.1069363E+00 Ec_ueg -0.1407507E-01 Delta_ex -0.1053852E+00 Delta_ec 0.1951623E-01 Delta_et -0.2701496E+00 Pxc 0.7597567E+01 Qxc -0.5399875E+01 3,-1 26 3 -1 4.558674 3.491436 7.997093 Rho 0.8141902E-01 |GRAD(Rho)| 0.3063502E-15 GRAD(Rho)x 0.2423293E-15 GRAD(Rho)y -0.4207784E-16 GRAD(Rho)z 0.1826372E-15 Laplacian 0.3291136E+00 (-1/4)Del**2(Rho)) -0.8227841E-01 Diamond 0.3136155E+00 Metallicity 0.3202411E+01 Ellipticity 0.4506704E-01 Gb(Abramov) 0.9876715E-01 Vb(Abramov) -0.1152559E+00 Hb(Abramov) -0.1648874E-01 Ex_ueg -0.2606271E-01 Ec_ueg -0.4213988E-02 Delta_ex -0.3046699E-01 Delta_ec 0.9362613E-02 Delta_et -0.1111853E+00 Pxc 0.6184808E+01 Qxc -0.3254112E+01 3,-1 27 3 -1 6.244303 4.921092 7.302349 Rho 0.5009493E-01 |GRAD(Rho)| 0.6485727E-15 GRAD(Rho)x 0.5683348E-15 GRAD(Rho)y 0.1096930E-15 GRAD(Rho)z 0.2925912E-15 Laplacian 0.1318712E+00 (-1/4)Del**2(Rho)) -0.3296780E-01 Diamond 0.1121174E+00 Metallicity 0.3557291E+01 Ellipticity 0.4333511E-01 Gb(Abramov) 0.4152455E-01 Vb(Abramov) -0.5008129E-01 Hb(Abramov) -0.8556745E-02 Ex_ueg -0.1363882E-01 Ec_ueg -0.2420122E-02 Delta_ex -0.1279855E-01 Delta_ec 0.7390596E-02 Delta_et -0.7896153E-01 Pxc 0.5635591E+01 Qxc -0.1731734E+01 3,-1 28 3 -1 6.154395 3.639415 9.119638 Rho 0.1087214E+00 |GRAD(Rho)| 0.1968773E-15 GRAD(Rho)x 0.8579427E-16 GRAD(Rho)y 0.8836756E-16 GRAD(Rho)z -0.1535942E-15 Laplacian 0.4231246E+00 (-1/4)Del**2(Rho)) -0.1057812E+00 Diamond 0.5795200E+00 Metallicity 0.4033387E+01 Ellipticity 0.9614872E-01 Gb(Abramov) 0.1416302E+00 Vb(Abramov) -0.1774792E+00 Hb(Abramov) -0.3584901E-01 Ex_ueg -0.3832409E-01 Ec_ueg -0.5856326E-02 Delta_ex -0.4201110E-01 Delta_ec 0.1151109E-01 Delta_et -0.1452230E+00 Pxc 0.6544049E+01 Qxc -0.3649620E+01 3,-1 29 3 -1 5.071141 2.555072 9.149370 Rho 0.1072671E+00 |GRAD(Rho)| 0.2346131E-15 GRAD(Rho)x 0.5922285E-16 GRAD(Rho)y 0.2269642E-15 GRAD(Rho)z -0.4821312E-17 Laplacian 0.3928182E+00 (-1/4)Del**2(Rho)) -0.9820455E-01 Diamond 0.5269333E+00 Metallicity 0.4248141E+01 Ellipticity 0.1042636E+00 Gb(Abramov) 0.1350008E+00 Vb(Abramov) -0.1717971E+00 Hb(Abramov) -0.3679628E-01 Ex_ueg -0.3764208E-01 Ec_ueg -0.5767329E-02 Delta_ex -0.3884079E-01 Delta_ec 0.1065192E-01 Delta_et -0.1339515E+00 Pxc 0.6526778E+01 Qxc -0.3646366E+01 3,-1 30 3 -1 3.606225 2.700025 7.778198 Rho 0.1402742E+00 |GRAD(Rho)| 0.5808781E-14 GRAD(Rho)x -0.5334241E-15 GRAD(Rho)y -0.5758808E-14 GRAD(Rho)z 0.5417894E-15 Laplacian 0.5283807E+00 (-1/4)Del**2(Rho)) -0.1320952E+00 Diamond 0.9996505E+00 Metallicity 0.4938888E+01 Ellipticity 0.7036091E-01 Gb(Abramov) 0.1967974E+00 Vb(Abramov) -0.2614995E+00 Hb(Abramov) -0.6470217E-01 Ex_ueg -0.5382972E-01 Ec_ueg -0.7823860E-02 Delta_ex -0.5594758E-01 Delta_ec 0.1385725E-01 Delta_et -0.1831624E+00 Pxc 0.6880200E+01 Qxc -0.4037422E+01 3,-1 31 3 -1 7.043681 4.471598 10.337093 Rho 0.2377282E+00 |GRAD(Rho)| 0.1691647E-14 GRAD(Rho)x 0.4591325E-15 GRAD(Rho)y -0.1334111E-14 GRAD(Rho)z -0.9332812E-15 Laplacian 0.8479559E+00 (-1/4)Del**2(Rho)) -0.2119890E+00 Diamond 0.2980474E+01 Metallicity 0.7413802E+01 Ellipticity 0.1886607E-01 Gb(Abramov) 0.4032667E+00 Vb(Abramov) -0.5945444E+00 Hb(Abramov) -0.1912777E+00 Ex_ueg -0.1087659E+00 Ec_ueg -0.1428221E-01 Delta_ex -0.1022805E+00 Delta_ec 0.1893528E-01 Delta_et -0.2628549E+00 Pxc 0.7615478E+01 Qxc -0.5401585E+01 3,-1 32 3 -1 7.070642 4.561798 8.788434 Rho 0.1256124E+00 |GRAD(Rho)| 0.1290594E-14 GRAD(Rho)x 0.2165482E-15 GRAD(Rho)y -0.8693404E-15 GRAD(Rho)z 0.9289715E-15 Laplacian 0.4667844E+00 (-1/4)Del**2(Rho)) -0.1166961E+00 Diamond 0.7903994E+00 Metallicity 0.4651048E+01 Ellipticity 0.1233443E+00 Gb(Abramov) 0.1682572E+00 Vb(Abramov) -0.2198184E+00 Hb(Abramov) -0.5156116E-01 Ex_ueg -0.4646168E-01 Ec_ueg -0.6901159E-02 Delta_ex -0.4834264E-01 Delta_ec 0.1295108E-01 Delta_et -0.1688056E+00 Pxc 0.6732445E+01 Qxc -0.3732711E+01 3,-1 33 3 -1 5.055594 0.725609 9.397343 Rho 0.2324218E+00 |GRAD(Rho)| 0.9811227E-15 GRAD(Rho)x -0.1424100E-15 GRAD(Rho)y -0.9431475E-15 GRAD(Rho)z 0.2297695E-15 Laplacian 0.8508281E+00 (-1/4)Del**2(Rho)) -0.2127070E+00 Diamond 0.2895292E+01 Metallicity 0.7115949E+01 Ellipticity 0.2931820E-01 Gb(Abramov) 0.3940734E+00 Vb(Abramov) -0.5754398E+00 Hb(Abramov) -0.1813664E+00 Ex_ueg -0.1055409E+00 Ec_ueg -0.1391683E-01 Delta_ex -0.1019418E+00 Delta_ec 0.1897513E-01 Delta_et -0.2625214E+00 Pxc 0.7583691E+01 Qxc -0.5372389E+01 3,-1 34 3 -1 3.289090 3.271828 6.444451 Rho 0.2325602E+00 |GRAD(Rho)| 0.3987100E-15 GRAD(Rho)x -0.4976488E-16 GRAD(Rho)y -0.2466018E-15 GRAD(Rho)z -0.3093229E-15 Laplacian 0.8876398E+00 (-1/4)Del**2(Rho)) -0.2219100E+00 Diamond 0.3000388E+01 Metallicity 0.6827611E+01 Ellipticity 0.3066566E-01 Gb(Abramov) 0.4004591E+00 Vb(Abramov) -0.5790083E+00 Hb(Abramov) -0.1785491E+00 Ex_ueg -0.1056247E+00 Ec_ueg -0.1392634E-01 Delta_ex -0.1062449E+00 Delta_ec 0.1957129E-01 Delta_et -0.2698372E+00 Pxc 0.7584530E+01 Qxc -0.5428607E+01 3,-1 35 3 -1 5.702823 4.744364 6.800039 Rho 0.3064180E+00 |GRAD(Rho)| 0.5517247E-15 GRAD(Rho)x -0.3790265E-15 GRAD(Rho)y 0.3818075E-15 GRAD(Rho)z 0.1223194E-15 Laplacian -0.1546336E+01 (-1/4)Del**2(Rho)) 0.3865840E+00 Diamond 0.5254783E+01 Metallicity -0.6206306E+01 Ellipticity 0.4549364E-02 Gb(Abramov) 0.1421537E+00 Vb(Abramov) -0.6708914E+00 Hb(Abramov) -0.5287377E+00 Ex_ueg -0.1525706E+00 Ec_ueg -0.1915136E-01 Delta_ex 0.1509043E+00 Delta_ec 0.5481307E-01 Delta_et -0.1275092E+01 Pxc 0.7966565E+01 Qxc 0.2753071E+01 3,-1 36 3 -1 7.704541 5.354937 7.818747 Rho 0.3373644E+00 |GRAD(Rho)| 0.2047984E-14 GRAD(Rho)x -0.1031679E-14 GRAD(Rho)y 0.1267477E-15 GRAD(Rho)z 0.1764600E-14 Laplacian -0.1724586E+01 (-1/4)Del**2(Rho)) 0.4311466E+00 Diamond 0.6420168E+01 Metallicity -0.6532714E+01 Ellipticity 0.6328262E-02 Gb(Abramov) 0.1819952E+00 Vb(Abramov) -0.7951369E+00 Hb(Abramov) -0.6131417E+00 Ex_ueg -0.1734539E+00 Ec_ueg -0.2143042E-01 Delta_ex 0.1753383E+00 Delta_ec 0.6016717E-01 Delta_et -0.1459509E+01 Pxc 0.8093815E+01 Qxc 0.2914186E+01 3,-1 37 3 -1 3.153114 4.216779 7.620669 Rho 0.2367835E+00 |GRAD(Rho)| 0.8578905E-15 GRAD(Rho)x -0.4857768E-15 GRAD(Rho)y 0.7037556E-15 GRAD(Rho)z 0.6873842E-16 Laplacian 0.8410263E+00 (-1/4)Del**2(Rho)) -0.2102566E+00 Diamond 0.2948279E+01 Metallicity 0.7425446E+01 Ellipticity 0.6574526E-02 Gb(Abramov) 0.4003792E+00 Vb(Abramov) -0.5905018E+00 Hb(Abramov) -0.1901226E+00 Ex_ueg -0.1081899E+00 Ec_ueg -0.1421705E-01 Delta_ex -0.1013736E+00 Delta_ec 0.1886341E-01 Delta_et -0.2620772E+00 Pxc 0.7609874E+01 Qxc -0.5374086E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 37 26 30 17 25 20 31 28 32 21 23 29 22 33 27 36 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 11 11 13 4 9 10 12 13 5 6 8 10 11 6 7 10 12 14 15 16 15 1.754310 1.749375 2.167978 1.954508 1.921660 1.751895 1.953653 1.748083 2.055822 2.002222 1.955662 1.753022 2.075389 1.953437 1.756240 1.659031 0.977079 1.009195 1.754333 1.749432 2.168392 1.954987 1.922632 1.751920 1.954091 1.748103 2.056112 2.002956 1.956070 1.753033 2.075411 1.953967 1.756246 1.659772 0.977208 1.009296 21 21 25 23 23 21 23 21 24 23 23 21 24 23 20 22 19 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 W W W O O O O O O O O O O O H H 2.3692 2.3988 2.3452 -0.8210 -0.8168 -0.9883 -0.8295 -0.8183 -0.8284 -1.1705 -0.8456 -0.9993 -0.8255 -0.8319 0.3330 0.3288 2.1202 2.1159 2.1099 1.9576 1.9598 1.9395 1.9582 1.9608 1.9590 1.9221 1.8785 1.9388 1.8766 1.9577 0.5036 0.5723 6.1159 6.1214 6.1293 4.8304 4.8227 5.0139 4.8376 4.8231 4.8351 5.2148 4.9337 5.0263 4.9171 4.8411 0.1633 0.0988 3.3677 3.3369 3.3886 0.0330 0.0343 0.0349 0.0337 0.0345 0.0342 0.0335 0.0335 0.0343 0.0318 0.0330 0.0000 0.0000 14.0270 14.0269 14.0269 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 W W W O O O O O O O O O O O H H 2.433292 2.437078 2.403074 -0.871549 -0.857286 -0.973553 -0.879401 -0.865473 -0.874744 -1.052879 -0.532649 -0.978358 -0.648866 -0.885394 0.047093 0.099615 1.923809 1.908891 1.901759 -0.758380 -0.746704 -0.810070 -0.773678 -0.752103 -0.770608 -0.677641 -0.796272 -0.809961 -0.786014 -0.772916 0.320336 0.399553 2.111000 2.067388 1.995698 -0.806520 -0.772264 -0.855646 -0.771813 -0.767809 -0.779984 -0.868200 -0.899599 -0.874445 -0.766577 -0.772940 0.298572 0.463139 -45.55071980 -27.69817823 -86.25172794 101.39732602 153.99275163 -144.88412123 -484.66760502 314.93665428 -271.62973448 -468.92940591 -100.2537 121.1449 -32.3768 -114.7155 -7.1333 -133.3344 Oct30-2023 14:15:42 Nodes: 1 Procs: 1 Oct30-2023 14:15:42 Nodes: 1 Procs: 1 0 Oct30-2023 14:15:42 Nodes: 1 Procs: 1 Oct30-2023 14:15:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct30-2023 14:15:43 Nodes: 1 Procs: 1 Oct30-2023 14:15:44 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Oct30-2023 14:15:46 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -4.89912356 -4.89953429 -4.89976555 -4.89983902 -4.89988959 -4.89992364 -4.89994959 GEOMETRY CONVERGED