ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 11:13:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.40 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 Mar05-2024 11:13:27 Nodes: 1 Procs: 1 Mar05-2024 11:13:27 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 11:13:28 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.03 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 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 Mar05-2024 11:13:27 Nodes: 1 Procs: 1 Mar05-2024 11:13:27 Nodes: 1 Procs: 1 0 Mar05-2024 11:13:28 Nodes: 1 Procs: 1 Mar05-2024 11:13:28 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 11:13:29 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 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 Mar05-2024 11:13:27 Nodes: 1 Procs: 1 Mar05-2024 11:13:27 Nodes: 1 Procs: 1 0 Mar05-2024 11:13:28 Nodes: 1 Procs: 1 Mar05-2024 11:13:28 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar05-2024 11:13:29 Nodes: 1 Procs: 1 Mar05-2024 11:13:29 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 11:13:30 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 1.42 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 Mar05-2024 11:13:27 Nodes: 1 Procs: 1 Mar05-2024 11:13:27 Nodes: 1 Procs: 1 0 Mar05-2024 11:13:28 Nodes: 1 Procs: 1 Mar05-2024 11:13:28 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar05-2024 11:13:29 Nodes: 1 Procs: 1 Mar05-2024 11:13:29 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 11:13:30 Nodes: 1 Procs: 1 Mar05-2024 11:13:31 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 11:13:33 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1343.3571999999988 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Mar05-2024 11:13:31 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar05-2024 11:13:29 1 1 Oxygen TZP 1s t21.Si ADF 2019 Mar05-2024 11:13:28 1 1 Silicon TZP 1s t21.H ADF 2019 Mar05-2024 11:13:27 1 1 Hydrogen TZP 1 1 -10.04706834 0.17651471 0.00100000 F 0.05562726 0.00066667 F 0.17651471 0.05562726 0.14269877 0.01000000 F 0.03029769 0.00666667 F Cartesian 1343.3571999999988 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146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -5.639 -5.572 -5.409 -5.335 -5.200 -5.116 -4.677 -4.616 -4.609 -4.516 -2.059 -2.044 -1.651 -1.523 -1.445 -1.424 -1.243 -1.085 -0.918 -0.762 A A A A A A A A A A A A A A A A A A A A 0.00000000051280 0.00030650844026 0.00018951846355 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 74 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 1 1 -0.044427 1.050337 -2.441224 2.262357 -1.108251 -1.304621 1.599203 -1.117743 2.286045 -1.496131 0.180085 2.418188 -2.513785 1.744173 -0.330550 1.185573 -0.322883 -2.857766 2.484079 -1.468528 0.589875 0.094230 -0.251411 3.352733 -2.890634 0.417131 0.999024 -1.138993 2.427034 -1.472855 1.009314 -2.770451 2.597884 2.946681 -1.052670 3.421751 3.580849 0.076313 -1.493925 3.010027 -2.518836 -2.054832 1.107881 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0.999024 Rho 0.3189405E+03 3,-3 10 3 -3 -1.138993 2.427034 -1.472855 Rho 0.3189428E+03 3,-3 11 3 -3 1.009314 -2.770451 2.597884 Rho 0.3191926E+03 3,-3 12 3 -3 2.946681 -1.052670 3.421751 Rho 0.3192018E+03 3,-3 13 3 -3 3.580849 0.076313 -1.493925 Rho 0.3191912E+03 3,-3 14 3 -3 3.010027 -2.518836 -2.054832 Rho 0.3192006E+03 3,-3 15 3 -3 1.107881 2.558761 -3.012032 Rho 0.3187702E+03 3,-3 16 3 -3 -0.953320 1.012283 -3.954966 Rho 0.3192518E+03 3,-3 17 3 -3 -3.033945 3.234080 0.456181 Rho 0.3192012E+03 3,-3 18 3 -3 -3.837529 1.441229 -1.455659 Rho 0.3192015E+03 3,-3 19 3 -3 -2.190774 1.240758 3.648179 Rho 0.3192516E+03 3,-3 20 3 -3 -2.538355 -1.401467 3.004591 Rho 0.3187754E+03 3,-3 21 3 -3 -0.695344 1.634054 1.253348 Rho 0.3187183E+03 3,-3 22 3 -3 1.801996 0.839467 1.789422 Rho 0.3187094E+03 3,-3 23 3 -3 1.088328 0.961909 -0.711809 Rho 0.3186785E+03 3,-3 24 3 -3 1.401209 3.312852 0.736989 Rho 0.3187662E+03 3,-3 25 3 -3 -1.327173 -0.088167 -1.359578 Rho 0.3187180E+03 3,-3 26 3 -3 -2.141500 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0.1559499E-15 GRAD(Rho)x -0.1163891E-15 GRAD(Rho)y -0.8375462E-16 GRAD(Rho)z -0.6131163E-16 Laplacian 0.8476598E+00 (-1/4)Del**2(Rho)) -0.2119149E+00 Diamond 0.2808091E+01 Metallicity 0.6891807E+01 Ellipticity 0.1199730E-01 Gb(Abramov) 0.3846895E+00 Vb(Abramov) -0.5574640E+00 Hb(Abramov) -0.1727745E+00 Ex_ueg -0.1025664E+00 Ec_ueg -0.1357871E-01 Delta_ex -0.1009809E+00 Delta_ec 0.1899248E-01 Delta_et -0.2623816E+00 Pxc 0.7553466E+01 Qxc -0.5316888E+01 3,-1 35 3 -1 -1.774260 2.091937 -0.938909 Rho 0.1556600E+00 |GRAD(Rho)| 0.5995928E-11 GRAD(Rho)x 0.3766820E-11 GRAD(Rho)y -0.3174617E-11 GRAD(Rho)z -0.3418190E-11 Laplacian 0.5838741E+00 (-1/4)Del**2(Rho)) -0.1459685E+00 Diamond 0.1254640E+01 Metallicity 0.5316052E+01 Ellipticity 0.5116533E-01 Gb(Abramov) 0.2266417E+00 Vb(Abramov) -0.3073149E+00 Hb(Abramov) -0.8067319E-01 Ex_ueg -0.6184262E-01 Ec_ueg -0.8806817E-02 Delta_ex -0.6344430E-01 Delta_ec 0.1497565E-01 Delta_et -0.2010862E+00 Pxc 0.7022131E+01 Qxc -0.4236497E+01 3,-1 36 3 -1 -1.893422 0.792421 -0.844276 Rho 0.4659256E-01 |GRAD(Rho)| 0.6076760E-13 GRAD(Rho)x 0.3034989E-13 GRAD(Rho)y -0.5753586E-15 GRAD(Rho)z -0.5264271E-13 Laplacian 0.1743822E+00 (-1/4)Del**2(Rho)) -0.4359556E-01 Diamond 0.7816184E-01 Metallicity 0.2383995E+01 Ellipticity 0.4650065E-01 Gb(Abramov) 0.4638563E-01 Vb(Abramov) -0.4917571E-01 Hb(Abramov) -0.2790077E-02 Ex_ueg -0.1238247E-01 Ec_ueg -0.2227407E-02 Delta_ex -0.1399986E-01 Delta_ec 0.5016898E-02 Delta_et -0.5188977E-01 Pxc 0.5559139E+01 Qxc -0.2790542E+01 3,-1 37 3 +3 -0.395294 0.374503 0.060826 Rho 0.6773380E-02 |GRAD(Rho)| 0.3956702E-14 GRAD(Rho)x 0.2482546E-14 GRAD(Rho)y 0.2596636E-14 GRAD(Rho)z -0.1658295E-14 Laplacian 0.2865060E-01 (-1/4)Del**2(Rho)) -0.7162651E-02 Diamond 0.3271248E-03 Metallicity 0.5832057E+00 Ellipticity -0.6228966E+00 Gb(Abramov) 0.5471317E-02 Vb(Abramov) -0.3779983E-02 Hb(Abramov) 0.1691334E-02 Ex_ueg -0.9465109E-03 Ec_ueg -0.2240091E-03 Delta_ex -0.1092345E-02 Delta_ec 0.1521632E-03 Delta_et -0.1194287E-02 Pxc 0.4225324E+01 Qxc -0.7178772E+01 3,+3 38 3 +1 1.363664 0.039999 -1.560465 Rho 0.2994701E-01 |GRAD(Rho)| 0.6640571E-16 GRAD(Rho)x 0.1258698E-16 GRAD(Rho)y 0.6157417E-16 GRAD(Rho)z 0.2144545E-16 Laplacian 0.1148876E+00 (-1/4)Del**2(Rho)) -0.2872190E-01 Diamond 0.1381046E-01 Metallicity 0.1732191E+01 Ellipticity -0.1880766E+01 Gb(Abramov) 0.2743991E-01 Vb(Abramov) -0.2615791E-01 Hb(Abramov) 0.1281997E-02 Ex_ueg -0.6868413E-02 Ec_ueg -0.1340874E-02 Delta_ex -0.7034479E-02 Delta_ec 0.1117531E-02 Delta_et -0.1037874E-01 Pxc 0.5122339E+01 Qxc -0.6294660E+01 3,+1 39 3 +1 -1.717003 -0.212066 0.214270 Rho 0.1139882E-01 |GRAD(Rho)| 0.2448994E-16 GRAD(Rho)x 0.2410137E-16 GRAD(Rho)y 0.3605377E-17 GRAD(Rho)z 0.2425371E-17 Laplacian 0.4564033E-01 (-1/4)Del**2(Rho)) -0.1141008E-01 Diamond 0.1511832E-02 Metallicity 0.8716941E+00 Ellipticity -0.1330677E+01 Gb(Abramov) 0.9264406E-02 Vb(Abramov) -0.7118728E-02 Hb(Abramov) 0.2145677E-02 Ex_ueg -0.1894661E-02 Ec_ueg -0.4318880E-03 Delta_ex -0.2153681E-02 Delta_ec 0.4860124E-03 Delta_et -0.3682584E-02 Pxc 0.4386927E+01 Qxc -0.4431330E+01 3,+1 40 3 -1 -0.365284 -1.737165 -0.742749 Rho 0.1374055E+00 |GRAD(Rho)| 0.3000216E-15 GRAD(Rho)x 0.2723567E-15 GRAD(Rho)y -0.5211751E-16 GRAD(Rho)z -0.1145361E-15 Laplacian 0.7360837E+00 (-1/4)Del**2(Rho)) -0.1840209E+00 Diamond 0.1625982E+01 Metallicity 0.3425253E+01 Ellipticity 0.1960231E-01 Gb(Abramov) 0.2277337E+00 Vb(Abramov) -0.2714464E+00 Hb(Abramov) -0.4371275E-01 Ex_ueg -0.5236693E-01 Ec_ueg -0.7642225E-02 Delta_ex -0.8054617E-01 Delta_ec 0.2474890E-01 Delta_et -0.3367355E+00 Pxc 0.6852315E+01 Qxc -0.3254535E+01 3,-1 41 3 +1 0.868315 -1.384756 0.378157 Rho 0.9244728E-02 |GRAD(Rho)| 0.2727532E-17 GRAD(Rho)x -0.1256546E-17 GRAD(Rho)y -0.2324041E-17 GRAD(Rho)z 0.6777561E-18 Laplacian 0.3833489E-01 (-1/4)Del**2(Rho)) -0.9583722E-02 Diamond 0.1009461E-02 Metallicity 0.7319968E+00 Ellipticity -0.1295919E+01 Gb(Abramov) 0.7558357E-02 Vb(Abramov) -0.5532992E-02 Hb(Abramov) 0.2025365E-02 Ex_ueg -0.1432992E-02 Ec_ueg -0.3339185E-03 Delta_ex -0.1733528E-02 Delta_ec 0.4497888E-03 Delta_et -0.3202955E-02 Pxc 0.4291444E+01 Qxc -0.3854094E+01 3,+1 42 3 +1 0.134629 -0.658029 -1.703189 Rho 0.1297772E-01 |GRAD(Rho)| 0.9301960E-17 GRAD(Rho)x 0.4762279E-17 GRAD(Rho)y -0.7482330E-17 GRAD(Rho)z 0.2803908E-17 Laplacian 0.5495510E-01 (-1/4)Del**2(Rho)) -0.1373878E-01 Diamond 0.1955413E-02 Metallicity 0.8986751E+00 Ellipticity -0.1240483E+01 Gb(Abramov) 0.1121697E-01 Vb(Abramov) -0.8695157E-02 Hb(Abramov) 0.2521809E-02 Ex_ueg -0.2252422E-02 Ec_ueg -0.5048902E-03 Delta_ex -0.2628597E-02 Delta_ec 0.4825453E-03 Delta_et -0.3857598E-02 Pxc 0.4461212E+01 Qxc -0.5447358E+01 3,+1 43 3 -1 0.500359 -1.088323 1.642794 Rho 0.4056157E-01 |GRAD(Rho)| 0.1969163E-13 GRAD(Rho)x 0.1612771E-13 GRAD(Rho)y -0.1939348E-15 GRAD(Rho)z 0.1129689E-13 Laplacian 0.1501878E+00 (-1/4)Del**2(Rho)) -0.3754696E-01 Diamond 0.5536539E-01 Metallicity 0.2197032E+01 Ellipticity 0.2608049E-01 Gb(Abramov) 0.3877995E-01 Vb(Abramov) -0.4001294E-01 Hb(Abramov) -0.1232993E-02 Ex_ueg -0.1029291E-01 Ec_ueg -0.1900212E-02 Delta_ex -0.1162323E-01 Delta_ec 0.4286149E-02 Delta_et -0.4273290E-01 Pxc 0.5416715E+01 Qxc -0.2711811E+01 3,-1 44 3 +1 0.170497 -0.782519 2.097750 Rho 0.2961779E-01 |GRAD(Rho)| 0.3233844E-15 GRAD(Rho)x 0.3075184E-15 GRAD(Rho)y -0.4028636E-16 GRAD(Rho)z 0.9158012E-16 Laplacian 0.1132855E+00 (-1/4)Del**2(Rho)) -0.2832138E-01 Diamond 0.1341836E-01 Metallicity 0.1724620E+01 Ellipticity -0.1879568E+01 Gb(Abramov) 0.2702152E-01 Vb(Abramov) -0.2572166E-01 Hb(Abramov) 0.1299858E-02 Ex_ueg -0.6767922E-02 Ec_ueg -0.1323909E-02 Delta_ex -0.6915124E-02 Delta_ec 0.1103348E-02 Delta_et -0.1022792E-01 Pxc 0.5112073E+01 Qxc -0.6267400E+01 3,+1 45 3 +3 0.915612 -0.467607 0.306754 Rho 0.6199136E-02 |GRAD(Rho)| 0.1596941E-15 GRAD(Rho)x 0.1225166E-15 GRAD(Rho)y -0.9178251E-16 GRAD(Rho)z -0.4547363E-16 Laplacian 0.2255211E-01 (-1/4)Del**2(Rho)) -0.5638028E-02 Diamond 0.2325772E-03 Metallicity 0.6392115E+00 Ellipticity -0.6953010E+00 Gb(Abramov) 0.4359334E-02 Vb(Abramov) -0.3080640E-02 Hb(Abramov) 0.1278694E-02 Ex_ueg -0.8410593E-03 Ec_ueg -0.1988760E-03 Delta_ex -0.8420819E-03 Delta_ec 0.1255032E-03 Delta_et -0.9562570E-03 Pxc 0.4229064E+01 Qxc -0.6709643E+01 3,+3 46 3 +1 1.738306 -0.038087 0.369793 Rho 0.9371837E-02 |GRAD(Rho)| 0.1453022E-16 GRAD(Rho)x -0.3254274E-17 GRAD(Rho)y 0.1413370E-16 GRAD(Rho)z -0.8806198E-18 Laplacian 0.3900382E-01 (-1/4)Del**2(Rho)) -0.9750956E-02 Diamond 0.1041551E-02 Metallicity 0.7360046E+00 Ellipticity -0.1292818E+01 Gb(Abramov) 0.7696762E-02 Vb(Abramov) -0.5642568E-02 Hb(Abramov) 0.2054194E-02 Ex_ueg -0.1459323E-02 Ec_ueg -0.3396452E-03 Delta_ex -0.1768141E-02 Delta_ec 0.4541259E-03 Delta_et -0.3247885E-02 Pxc 0.4296610E+01 Qxc -0.3893504E+01 3,+1 47 3 -1 1.681876 -0.083835 2.005304 Rho 0.1146020E+00 |GRAD(Rho)| 0.1576606E-15 GRAD(Rho)x 0.5768040E-16 GRAD(Rho)y 0.5221789E-16 GRAD(Rho)z -0.1371245E-15 Laplacian 0.4760350E+00 (-1/4)Del**2(Rho)) -0.1190087E+00 Diamond 0.6920917E+00 Metallicity 0.3914066E+01 Ellipticity 0.7102891E-02 Gb(Abramov) 0.1569738E+00 Vb(Abramov) -0.1949389E+00 Hb(Abramov) -0.3796509E-01 Ex_ueg -0.4111258E-01 Ec_ueg -0.6217780E-02 Delta_ex -0.4782038E-01 Delta_ec 0.1272956E-01 Delta_et -0.1620510E+00 Pxc 0.6612100E+01 Qxc -0.3756640E+01 3,-1 48 3 +1 0.160035 -0.142624 -0.053601 Rho 0.8321802E-02 |GRAD(Rho)| 0.1399537E-14 GRAD(Rho)x -0.1086943E-14 GRAD(Rho)y -0.6989269E-15 GRAD(Rho)z -0.5373640E-15 Laplacian 0.3156027E-01 (-1/4)Del**2(Rho)) -0.7890069E-02 Diamond 0.1098533E-02 Metallicity 0.7461647E+00 Ellipticity -0.2881761E+01 Gb(Abramov) 0.6241261E-02 Vb(Abramov) -0.4592453E-02 Hb(Abramov) 0.1648808E-02 Ex_ueg -0.1245494E-02 Ec_ueg -0.2925500E-03 Delta_ex -0.1566833E-02 Delta_ec 0.6886537E-03 Delta_et -0.4466598E-02 Pxc 0.4257370E+01 Qxc -0.2275211E+01 3,+1 49 3 -1 -2.793805 2.548421 0.094387 Rho 0.2275793E+00 |GRAD(Rho)| 0.1427758E-15 GRAD(Rho)x 0.5068645E-17 GRAD(Rho)y -0.6928052E-16 GRAD(Rho)z 0.1247375E-15 Laplacian 0.8481192E+00 (-1/4)Del**2(Rho)) -0.2120298E+00 Diamond 0.2811193E+01 Metallicity 0.6892511E+01 Ellipticity 0.1206314E-01 Gb(Abramov) 0.3849228E+00 Vb(Abramov) -0.5578158E+00 Hb(Abramov) -0.1728930E+00 Ex_ueg -0.1026192E+00 Ec_ueg -0.1358473E-01 Delta_ex -0.1010473E+00 Delta_ec 0.1900344E-01 Delta_et -0.2625493E+00 Pxc 0.7554011E+01 Qxc -0.5317318E+01 3,-1 50 3 -1 -2.697500 1.037729 0.381758 Rho 0.1546386E+00 |GRAD(Rho)| 0.1457262E-12 GRAD(Rho)x 0.1386108E-13 GRAD(Rho)y 0.1026426E-12 GRAD(Rho)z -0.1025110E-12 Laplacian 0.5805888E+00 (-1/4)Del**2(Rho)) -0.1451472E+00 Diamond 0.1237737E+01 Metallicity 0.5287792E+01 Ellipticity 0.5076014E-01 Gb(Abramov) 0.2246828E+00 Vb(Abramov) -0.3042184E+00 Hb(Abramov) -0.7953562E-01 Ex_ueg -0.6130213E-01 Ec_ueg -0.8741109E-02 Delta_ex -0.6298510E-01 Delta_ec 0.1491548E-01 Delta_et -0.2000952E+00 Pxc 0.7013084E+01 Qxc -0.4222802E+01 3,-1 51 3 +1 -1.816521 1.192398 0.868419 Rho 0.3311806E-01 |GRAD(Rho)| 0.8841600E-16 GRAD(Rho)x -0.6591023E-16 GRAD(Rho)y -0.9903135E-17 GRAD(Rho)z -0.5809611E-16 Laplacian 0.1252193E+00 (-1/4)Del**2(Rho)) -0.3130483E-01 Diamond 0.1853595E-01 Metallicity 0.1879533E+01 Ellipticity -0.2277844E+01 Gb(Abramov) 0.3067629E-01 Vb(Abramov) -0.3004776E-01 Hb(Abramov) 0.6285334E-03 Ex_ueg -0.7854855E-02 Ec_ueg -0.1505533E-02 Delta_ex -0.7983492E-02 Delta_ec 0.1379487E-02 Delta_et -0.1302110E-01 Pxc 0.5217324E+01 Qxc -0.5787291E+01 3,+1 52 3 +1 -1.453203 1.161199 -1.207192 Rho 0.3311272E-01 |GRAD(Rho)| 0.4366483E-12 GRAD(Rho)x 0.7246857E-14 GRAD(Rho)y 0.4365153E-12 GRAD(Rho)z -0.7975853E-14 Laplacian 0.1250844E+00 (-1/4)Del**2(Rho)) -0.3127109E-01 Diamond 0.1856904E-01 Metallicity 0.1881055E+01 Ellipticity -0.2296653E+01 Gb(Abramov) 0.3065117E-01 Vb(Abramov) -0.3003125E-01 Hb(Abramov) 0.6199224E-03 Ex_ueg -0.7853168E-02 Ec_ueg -0.1505254E-02 Delta_ex -0.7978794E-02 Delta_ec 0.1385628E-02 Delta_et -0.1307870E-01 Pxc 0.5217170E+01 Qxc -0.5758249E+01 3,+1 53 3 -1 -2.222339 0.312445 1.659472 Rho 0.1240203E+00 |GRAD(Rho)| 0.3415033E-15 GRAD(Rho)x 0.1306599E-15 GRAD(Rho)y -0.1943771E-16 GRAD(Rho)z 0.3149201E-15 Laplacian 0.4814472E+00 (-1/4)Del**2(Rho)) -0.1203618E+00 Diamond 0.7858008E+00 Metallicity 0.4414541E+01 Ellipticity 0.4931207E-01 Gb(Abramov) 0.1687982E+00 Vb(Abramov) -0.2172346E+00 Hb(Abramov) -0.4843642E-01 Ex_ueg -0.4567816E-01 Ec_ueg -0.6801824E-02 Delta_ex -0.4949203E-01 Delta_ec 0.1300724E-01 Delta_et -0.1685087E+00 Pxc 0.6715575E+01 Qxc -0.3804960E+01 3,-1 54 3 -1 -1.015815 -0.480205 1.697232 Rho 0.1058894E+00 |GRAD(Rho)| 0.7847464E-16 GRAD(Rho)x -0.2933783E-16 GRAD(Rho)y -0.4067791E-16 GRAD(Rho)z 0.6035618E-16 Laplacian 0.4416329E+00 (-1/4)Del**2(Rho)) -0.1104082E+00 Diamond 0.5884614E+00 Metallicity 0.3698048E+01 Ellipticity 0.6942141E-01 Gb(Abramov) 0.1416546E+00 Vb(Abramov) -0.1729010E+00 Hb(Abramov) -0.3124641E-01 Ex_ueg -0.3699886E-01 Ec_ueg -0.5683171E-02 Delta_ex -0.4361716E-01 Delta_ec 0.1215789E-01 Delta_et -0.1527182E+00 Pxc 0.6510249E+01 Qxc -0.3587562E+01 3,-1 55 3 -1 -0.641171 -0.056194 2.900801 Rho 0.1614481E+00 |GRAD(Rho)| 0.1783272E-15 GRAD(Rho)x -0.1666690E-15 GRAD(Rho)y 0.6064078E-16 GRAD(Rho)z -0.1856696E-16 Laplacian 0.6497919E+00 (-1/4)Del**2(Rho)) -0.1624480E+00 Diamond 0.1438008E+01 Metallicity 0.5076454E+01 Ellipticity 0.1105677E+00 Gb(Abramov) 0.2457419E+00 Vb(Abramov) -0.3290359E+00 Hb(Abramov) -0.8329396E-01 Ex_ueg -0.6492755E-01 Ec_ueg -0.9180340E-02 Delta_ex -0.7105720E-01 Delta_ec 0.1617845E-01 Delta_et -0.2174619E+00 Pxc 0.7072456E+01 Qxc -0.4392089E+01 3,-1 56 3 -1 -0.703243 0.440645 -1.861378 Rho 0.1174006E+00 |GRAD(Rho)| 0.3247674E-15 GRAD(Rho)x -0.1578869E-15 GRAD(Rho)y -0.2049210E-15 GRAD(Rho)z 0.1963490E-15 Laplacian 0.4460960E+00 (-1/4)Del**2(Rho)) -0.1115240E+00 Diamond 0.6755115E+00 Metallicity 0.4348125E+01 Ellipticity 0.3810857E-01 Gb(Abramov) 0.1551694E+00 Vb(Abramov) -0.1988147E+00 Hb(Abramov) -0.4364538E-01 Ex_ueg -0.4245662E-01 Ec_ueg -0.6390674E-02 Delta_ex -0.4517933E-01 Delta_ec 0.1205578E-01 Delta_et -0.1544409E+00 Pxc 0.6643528E+01 Qxc -0.3747526E+01 3,-1 57 3 +1 0.239755 0.129709 0.403979 Rho 0.8295022E-02 |GRAD(Rho)| 0.1940687E-13 GRAD(Rho)x -0.7019015E-14 GRAD(Rho)y 0.1452140E-13 GRAD(Rho)z 0.1079302E-13 Laplacian 0.3152587E-01 (-1/4)Del**2(Rho)) -0.7881468E-02 Diamond 0.1073682E-02 Metallicity 0.7429769E+00 Ellipticity -0.2556212E+01 Gb(Abramov) 0.6230270E-02 Vb(Abramov) -0.4579072E-02 Hb(Abramov) 0.1651198E-02 Ex_ueg -0.1240153E-02 Ec_ueg -0.2913553E-03 Delta_ex -0.1555041E-02 Delta_ec 0.6719716E-03 Delta_et -0.4362871E-02 Pxc 0.4256496E+01 Qxc -0.2314146E+01 3,+1 58 3 +1 0.283835 0.637686 2.042307 Rho 0.1293742E-01 |GRAD(Rho)| 0.4476371E-15 GRAD(Rho)x -0.3015760E-15 GRAD(Rho)y -0.1796150E-15 GRAD(Rho)z 0.2777937E-15 Laplacian 0.5491310E-01 (-1/4)Del**2(Rho)) -0.1372827E-01 Diamond 0.1950641E-02 Metallicity 0.8947118E+00 Ellipticity -0.1239294E+01 Gb(Abramov) 0.1119932E-01 Vb(Abramov) -0.8670375E-02 Hb(Abramov) 0.2528950E-02 Ex_ueg -0.2243099E-02 Ec_ueg -0.5030145E-03 Delta_ex -0.2625651E-02 Delta_ec 0.4845622E-03 Delta_et -0.3868652E-02 Pxc 0.4459313E+01 Qxc -0.5418603E+01 3,+1 59 3 -1 -0.627052 1.766586 -1.919700 Rho 0.1228117E+00 |GRAD(Rho)| 0.2679381E-14 GRAD(Rho)x 0.1367172E-14 GRAD(Rho)y -0.1647059E-14 GRAD(Rho)z -0.1611558E-14 Laplacian 0.4763701E+00 (-1/4)Del**2(Rho)) -0.1190925E+00 Diamond 0.7679727E+00 Metallicity 0.4389365E+01 Ellipticity 0.4838014E-01 Gb(Abramov) 0.1665185E+00 Vb(Abramov) -0.2139444E+00 Hb(Abramov) -0.4742593E-01 Ex_ueg -0.4508564E-01 Ec_ueg -0.6726535E-02 Delta_ex -0.4885014E-01 Delta_ec 0.1288928E-01 Delta_et -0.1666799E+00 Pxc 0.6702654E+01 Qxc -0.3789982E+01 3,-1 60 3 -1 0.996721 1.447321 0.139766 Rho 0.1292098E+00 |GRAD(Rho)| 0.9522439E-13 GRAD(Rho)x 0.1715729E-13 GRAD(Rho)y -0.1254550E-13 GRAD(Rho)z -0.9282199E-13 Laplacian 0.6624012E+00 (-1/4)Del**2(Rho)) -0.1656003E+00 Diamond 0.1349098E+01 Metallicity 0.3435456E+01 Ellipticity 0.2583150E-01 Gb(Abramov) 0.2052190E+00 Vb(Abramov) -0.2448376E+00 Hb(Abramov) -0.3961866E-01 Ex_ueg -0.4824425E-01 Ec_ueg -0.7126243E-02 Delta_ex -0.7135816E-01 Delta_ec 0.2235392E-01 Delta_et -0.3000217E+00 Pxc 0.6769942E+01 Qxc -0.3192199E+01 3,-1 61 3 -1 1.294211 1.388466 1.174000 Rho 0.1373063E+00 |GRAD(Rho)| 0.3459332E-15 GRAD(Rho)x -0.2810824E-15 GRAD(Rho)y 0.1556417E-15 GRAD(Rho)z -0.1282111E-15 Laplacian 0.7352337E+00 (-1/4)Del**2(Rho)) -0.1838084E+00 Diamond 0.1622433E+01 Metallicity 0.3425089E+01 Ellipticity 0.1969651E-01 Gb(Abramov) 0.2274657E+00 Vb(Abramov) -0.2711229E+00 Hb(Abramov) -0.4365723E-01 Ex_ueg -0.5231654E-01 Ec_ueg -0.7635955E-02 Delta_ex -0.8043695E-01 Delta_ec 0.2471893E-01 Delta_et -0.3362702E+00 Pxc 0.6851343E+01 Qxc -0.3254063E+01 3,-1 62 3 -1 1.651253 -0.048775 -0.978405 Rho 0.4210879E-01 |GRAD(Rho)| 0.9387186E-12 GRAD(Rho)x -0.7671790E-12 GRAD(Rho)y 0.5041086E-12 GRAD(Rho)z 0.1962234E-12 Laplacian 0.1566160E+00 (-1/4)Del**2(Rho)) -0.3915401E-01 Diamond 0.6099375E-01 Metallicity 0.2242495E+01 Ellipticity 0.2809196E-01 Gb(Abramov) 0.4073645E-01 Vb(Abramov) -0.4231889E-01 Hb(Abramov) -0.1582442E-02 Ex_ueg -0.1081970E-01 Ec_ueg -0.1983560E-02 Delta_ex -0.1224807E-01 Delta_ec 0.4491840E-02 Delta_et -0.4523454E-01 Pxc 0.5454690E+01 Qxc -0.2726738E+01 3,-1 63 3 -1 -2.061464 -0.641821 2.735987 Rho 0.1327099E+00 |GRAD(Rho)| 0.9811500E-16 GRAD(Rho)x -0.4087442E-16 GRAD(Rho)y 0.3060161E-16 GRAD(Rho)z 0.8378172E-16 Laplacian 0.4919542E+00 (-1/4)Del**2(Rho)) -0.1229886E+00 Diamond 0.8874728E+00 Metallicity 0.4836459E+01 Ellipticity 0.1188881E+00 Gb(Abramov) 0.1811306E+00 Vb(Abramov) -0.2392726E+00 Hb(Abramov) -0.5814201E-01 Ex_ueg -0.4999459E-01 Ec_ueg -0.7346067E-02 Delta_ex -0.5159281E-01 Delta_ec 0.1342457E-01 Delta_et -0.1765535E+00 Pxc 0.6805626E+01 Qxc -0.3843164E+01 3,-1 64 3 -1 -1.562546 1.680042 0.473323 Rho 0.4654996E-01 |GRAD(Rho)| 0.4739997E-16 GRAD(Rho)x -0.1269109E-16 GRAD(Rho)y -0.4444197E-17 GRAD(Rho)z -0.4545263E-16 Laplacian 0.1740344E+00 (-1/4)Del**2(Rho)) -0.4350861E-01 Diamond 0.7790273E-01 Metallicity 0.2385120E+01 Ellipticity 0.4640022E-01 Gb(Abramov) 0.4630128E-01 Vb(Abramov) -0.4909394E-01 Hb(Abramov) -0.2792669E-02 Ex_ueg -0.1236737E-01 Ec_ueg -0.2225075E-02 Delta_ex -0.1396842E-01 Delta_ec 0.5006401E-02 Delta_et -0.5176870E-01 Pxc 0.5558183E+01 Qxc -0.2790112E+01 3,-1 65 3 -1 0.798382 -0.662682 2.834153 Rho 0.1140203E+00 |GRAD(Rho)| 0.5007339E-15 GRAD(Rho)x 0.3278966E-15 GRAD(Rho)y -0.3568177E-15 GRAD(Rho)z -0.1260927E-15 Laplacian 0.4234523E+00 (-1/4)Del**2(Rho)) -0.1058631E+00 Diamond 0.6312451E+00 Metallicity 0.4362938E+01 Ellipticity 0.1047953E-01 Gb(Abramov) 0.1475544E+00 Vb(Abramov) -0.1892457E+00 Hb(Abramov) -0.4169132E-01 Ex_ueg -0.4083458E-01 Ec_ueg -0.6181913E-02 Delta_ex -0.4276475E-01 Delta_ec 0.1183312E-01 Delta_et -0.1512640E+00 Pxc 0.6605492E+01 Qxc -0.3613987E+01 3,-1 66 3 -1 0.615976 0.317061 -2.645795 Rho 0.1633316E+00 |GRAD(Rho)| 0.2950374E-14 GRAD(Rho)x -0.2118260E-15 GRAD(Rho)y -0.2935803E-14 GRAD(Rho)z 0.2022376E-15 Laplacian 0.6566776E+00 (-1/4)Del**2(Rho)) -0.1641694E+00 Diamond 0.1473358E+01 Metallicity 0.5121272E+01 Ellipticity 0.1116263E+00 Gb(Abramov) 0.2495723E+00 Vb(Abramov) -0.3349752E+00 Hb(Abramov) -0.8540290E-01 Ex_ueg -0.6593944E-01 Ec_ueg -0.9302318E-02 Delta_ex -0.7201495E-01 Delta_ec 0.1629737E-01 Delta_et -0.2193665E+00 Pxc 0.7088495E+01 Qxc -0.4418808E+01 3,-1 67 3 -1 0.241625 -0.046276 0.165374 Rho 0.8370523E-02 |GRAD(Rho)| 0.2260458E-16 GRAD(Rho)x 0.9214605E-17 GRAD(Rho)y 0.1089784E-16 GRAD(Rho)z -0.1752984E-16 Laplacian 0.3127046E-01 (-1/4)Del**2(Rho)) -0.7817616E-02 Diamond 0.1312558E-02 Metallicity 0.7604427E+00 Ellipticity 0.3215717E+01 Gb(Abramov) 0.6202552E-02 Vb(Abramov) -0.4587488E-02 Hb(Abramov) 0.1615064E-02 Ex_ueg -0.1255226E-02 Ec_ueg -0.2947244E-03 Delta_ex -0.1655187E-02 Delta_ec 0.8620359E-03 Delta_et -0.5505452E-02 Pxc 0.4258981E+01 Qxc -0.1920090E+01 3,-1 68 3 -1 1.303891 -1.580578 -1.190499 Rho 0.1145472E+00 |GRAD(Rho)| 0.3168207E-15 GRAD(Rho)x -0.2979659E-15 GRAD(Rho)y -0.8658710E-16 GRAD(Rho)z 0.6398741E-16 Laplacian 0.4755513E+00 (-1/4)Del**2(Rho)) -0.1188878E+00 Diamond 0.6910576E+00 Metallicity 0.3914924E+01 Ellipticity 0.7444116E-02 Gb(Abramov) 0.1568314E+00 Vb(Abramov) -0.1947749E+00 Hb(Abramov) -0.3794352E-01 Ex_ueg -0.4108637E-01 Ec_ueg -0.6214400E-02 Delta_ex -0.4776732E-01 Delta_ec 0.1271974E-01 Delta_et -0.1619148E+00 Pxc 0.6611478E+01 Qxc -0.3755368E+01 3,-1 69 3 -1 2.054799 -1.295476 1.376518 Rho 0.1389080E+00 |GRAD(Rho)| 0.1062250E-11 GRAD(Rho)x 0.4666265E-12 GRAD(Rho)y -0.1810151E-12 GRAD(Rho)z -0.9369462E-12 Laplacian 0.5583122E+00 (-1/4)Del**2(Rho)) -0.1395781E+00 Diamond 0.1042254E+01 Metallicity 0.4598487E+01 Ellipticity 0.3292643E-01 Gb(Abramov) 0.2000267E+00 Vb(Abramov) -0.2604753E+00 Hb(Abramov) -0.6044862E-01 Ex_ueg -0.5313184E-01 Ec_ueg -0.7737294E-02 Delta_ex -0.5895817E-01 Delta_ec 0.1464384E-01 Delta_et -0.1931992E+00 Pxc 0.6866980E+01 Qxc -0.4026142E+01 3,-1 70 3 -1 1.690155 -0.684961 -2.111020 Rho 0.1115985E+00 |GRAD(Rho)| 0.4659595E-13 GRAD(Rho)x 0.1529153E-13 GRAD(Rho)y 0.4044887E-13 GRAD(Rho)z 0.1735627E-13 Laplacian 0.4144376E+00 (-1/4)Del**2(Rho)) -0.1036094E+00 Diamond 0.6013526E+00 Metallicity 0.4301150E+01 Ellipticity 0.9771902E-02 Gb(Abramov) 0.1433462E+00 Vb(Abramov) -0.1830830E+00 Hb(Abramov) -0.3973680E-01 Ex_ueg -0.3968225E-01 Ec_ueg -0.6032852E-02 Delta_ex -0.4163364E-01 Delta_ec 0.1161923E-01 Delta_et -0.1479043E+00 Pxc 0.6577693E+01 Qxc -0.3583166E+01 3,-1 71 3 -1 2.325904 -1.082393 2.899416 Rho 0.2278035E+00 |GRAD(Rho)| 0.1739358E-12 GRAD(Rho)x -0.1327944E-12 GRAD(Rho)y -0.5230472E-14 GRAD(Rho)z -0.1122138E-12 Laplacian 0.8359996E+00 (-1/4)Del**2(Rho)) -0.2089999E+00 Diamond 0.2783815E+01 Metallicity 0.7003917E+01 Ellipticity 0.2309552E-01 Gb(Abramov) 0.3833030E+00 Vb(Abramov) -0.5576060E+00 Hb(Abramov) -0.1743030E+00 Ex_ueg -0.1027540E+00 Ec_ueg -0.1360008E-01 Delta_ex -0.9968310E-01 Delta_ec 0.1882343E-01 Delta_et -0.2604752E+00 Pxc 0.7555400E+01 Qxc -0.5295694E+01 3,-1 72 3 -1 2.967237 -0.465443 -1.406685 Rho 0.2160538E+00 |GRAD(Rho)| 0.3906298E-15 GRAD(Rho)x -0.2766342E-15 GRAD(Rho)y -0.2660090E-15 GRAD(Rho)z 0.7283128E-16 Laplacian 0.8627071E+00 (-1/4)Del**2(Rho)) -0.2156768E+00 Diamond 0.2641312E+01 Metallicity 0.6213739E+01 Ellipticity 0.2603848E-01 Gb(Abramov) 0.3671444E+00 Vb(Abramov) -0.5186119E+00 Hb(Abramov) -0.1514676E+00 Ex_ueg -0.9574900E-01 Ec_ueg -0.1279951E-01 Delta_ex -0.1011366E+00 Delta_ec 0.1912861E-01 Delta_et -0.2616409E+00 Pxc 0.7480677E+01 Qxc -0.5287192E+01 3,-1 73 3 -1 -1.869808 0.750632 3.081276 Rho 0.2245242E+00 |GRAD(Rho)| 0.1012939E-15 GRAD(Rho)x -0.9047667E-16 GRAD(Rho)y -0.2347298E-16 GRAD(Rho)z 0.3903128E-16 Laplacian 0.9232697E+00 (-1/4)Del**2(Rho)) -0.2308174E+00 Diamond 0.2950498E+01 Metallicity 0.6190462E+01 Ellipticity 0.4195327E-02 Gb(Abramov) 0.3920227E+00 Vb(Abramov) -0.5532280E+00 Hb(Abramov) -0.1612053E+00 Ex_ueg -0.1007865E+00 Ec_ueg -0.1337588E-01 Delta_ex -0.1092643E+00 Delta_ec 0.2014043E-01 Delta_et -0.2755248E+00 Pxc 0.7534948E+01 Qxc -0.5425125E+01 3,-1 74 3 -1 -0.798278 -1.334380 0.158639 Rho 0.1292360E+00 |GRAD(Rho)| 0.7150351E-14 GRAD(Rho)x -0.2426223E-14 GRAD(Rho)y -0.9851421E-15 GRAD(Rho)z -0.6653604E-14 Laplacian 0.6626872E+00 (-1/4)Del**2(Rho)) -0.1656718E+00 Diamond 0.1349875E+01 Metallicity 0.3435135E+01 Ellipticity 0.2496212E-01 Gb(Abramov) 0.2052987E+00 Vb(Abramov) -0.2449256E+00 Hb(Abramov) -0.3962690E-01 Ex_ueg -0.4825731E-01 Ec_ueg -0.7127887E-02 Delta_ex -0.7139060E-01 Delta_ec 0.2235966E-01 Delta_et -0.3001072E+00 Pxc 0.6770213E+01 Qxc -0.3192830E+01 3,-1 75 3 -1 -1.102087 -0.936806 -0.839062 Rho 0.1129729E+00 |GRAD(Rho)| 0.1118782E-15 GRAD(Rho)x 0.4466841E-16 GRAD(Rho)y 0.6343097E-16 GRAD(Rho)z 0.8061007E-16 Laplacian 0.5259156E+00 (-1/4)Del**2(Rho)) -0.1314789E+00 Diamond 0.8873513E+00 Metallicity 0.3459294E+01 Ellipticity 0.2158918E-01 Gb(Abramov) 0.1634566E+00 Vb(Abramov) -0.1954343E+00 Hb(Abramov) -0.3197772E-01 Ex_ueg -0.4033518E-01 Ec_ueg -0.6117391E-02 Delta_ex -0.5462599E-01 Delta_ec 0.1763463E-01 Delta_et -0.2292492E+00 Pxc 0.6593526E+01 Qxc -0.3097655E+01 3,-1 76 3 -1 2.665443 -1.869167 -1.710116 Rho 0.2274793E+00 |GRAD(Rho)| 0.3546780E-13 GRAD(Rho)x -0.4582435E-14 GRAD(Rho)y 0.3380456E-13 GRAD(Rho)z 0.9706591E-14 Laplacian 0.8367354E+00 (-1/4)Del**2(Rho)) -0.2091839E+00 Diamond 0.2780145E+01 Metallicity 0.6981168E+01 Ellipticity 0.2346527E-01 Gb(Abramov) 0.3828472E+00 Vb(Abramov) -0.5565105E+00 Hb(Abramov) -0.1736633E+00 Ex_ueg -0.1025591E+00 Ec_ueg -0.1357789E-01 Delta_ex -0.9972625E-01 Delta_ec 0.1883396E-01 Delta_et -0.2605459E+00 Pxc 0.7553391E+01 Qxc -0.5295024E+01 3,-1 77 3 -1 2.364865 -1.289023 -0.294841 Rho 0.1402425E+00 |GRAD(Rho)| 0.5332319E-13 GRAD(Rho)x -0.3752078E-13 GRAD(Rho)y -0.6294841E-14 GRAD(Rho)z -0.3736212E-13 Laplacian 0.5641258E+00 (-1/4)Del**2(Rho)) -0.1410314E+00 Diamond 0.1065164E+01 Metallicity 0.4624202E+01 Ellipticity 0.3369528E-01 Gb(Abramov) 0.2027139E+00 Vb(Abramov) -0.2643965E+00 Hb(Abramov) -0.6168250E-01 Ex_ueg -0.5381352E-01 Ec_ueg -0.7821852E-02 Delta_ex -0.5970929E-01 Delta_ec 0.1476003E-01 Delta_et -0.1950154E+00 Pxc 0.6879895E+01 Qxc -0.4045338E+01 3,-1 78 3 -1 -3.029920 -1.187603 3.531711 Rho 0.3400297E+00 |GRAD(Rho)| 0.8065820E-12 GRAD(Rho)x 0.6892728E-12 GRAD(Rho)y -0.1385103E-12 GRAD(Rho)z -0.3953383E-12 Laplacian -0.1699510E+01 (-1/4)Del**2(Rho)) 0.4248774E+00 Diamond 0.6282235E+01 Metallicity -0.6716621E+01 Ellipticity 0.5183822E-02 Gb(Abramov) 0.1923718E+00 Vb(Abramov) -0.8096211E+00 Hb(Abramov) -0.6172493E+00 Ex_ueg -0.1752834E+00 Ec_ueg -0.2162923E-01 Delta_ex 0.1736711E+00 Delta_ec 0.5867034E-01 Delta_et -0.1430155E+01 Pxc 0.8104004E+01 Qxc 0.2960118E+01 3,-1 79 3 -1 0.275838 1.712984 0.949503 Rho 0.1129741E+00 |GRAD(Rho)| 0.9611944E-13 GRAD(Rho)x 0.9144729E-13 GRAD(Rho)y 0.6508596E-14 GRAD(Rho)z -0.2887866E-13 Laplacian 0.5261334E+00 (-1/4)Del**2(Rho)) -0.1315333E+00 Diamond 0.8878592E+00 Metallicity 0.3457924E+01 Ellipticity 0.2140440E-01 Gb(Abramov) 0.1634943E+00 Vb(Abramov) -0.1954552E+00 Hb(Abramov) -0.3196093E-01 Ex_ueg -0.4033575E-01 Ec_ueg -0.6117466E-02 Delta_ex -0.5465062E-01 Delta_ec 0.1764523E-01 Delta_et -0.2293917E+00 Pxc 0.6593540E+01 Qxc -0.3097188E+01 3,-1 80 3 -1 0.542854 1.021478 -1.521976 Rho 0.1047960E+00 |GRAD(Rho)| 0.1136394E-14 GRAD(Rho)x -0.1056233E-14 GRAD(Rho)y -0.9023611E-16 GRAD(Rho)z 0.4094151E-15 Laplacian 0.4363799E+00 (-1/4)Del**2(Rho)) -0.1090950E+00 Diamond 0.5739762E+00 Metallicity 0.3678379E+01 Ellipticity 0.6965933E-01 Gb(Abramov) 0.1396121E+00 Vb(Abramov) -0.1701292E+00 Hb(Abramov) -0.3051711E-01 Ex_ueg -0.3649036E-01 Ec_ueg -0.5616483E-02 Delta_ex -0.4298946E-01 Delta_ec 0.1203386E-01 Delta_et -0.1508497E+00 Pxc 0.6497012E+01 Qxc -0.3572375E+01 3,-1 81 3 -1 -1.457362 -1.975335 -0.539443 Rho 0.1620975E+00 |GRAD(Rho)| 0.1210856E-15 GRAD(Rho)x 0.6096376E-16 GRAD(Rho)y 0.1015852E-15 GRAD(Rho)z -0.2501164E-16 Laplacian 0.9709843E+00 (-1/4)Del**2(Rho)) -0.2427461E+00 Diamond 0.2508073E+01 Metallicity 0.3420016E+01 Ellipticity 0.1540359E-02 Gb(Abramov) 0.3001966E+00 Vb(Abramov) -0.3576472E+00 Hb(Abramov) -0.5745054E-01 Ex_ueg -0.6527599E-01 Ec_ueg -0.9222372E-02 Delta_ex -0.1094205E+00 Delta_ec 0.2974591E-01 Delta_et -0.4144621E+00 Pxc 0.7078004E+01 Qxc -0.3678505E+01 3,-1 82 3 -1 1.136155 2.425567 0.737004 Rho 0.1622336E+00 |GRAD(Rho)| 0.1931059E-14 GRAD(Rho)x -0.4779373E-15 GRAD(Rho)y -0.1870726E-14 GRAD(Rho)z 0.3079283E-16 Laplacian 0.9727504E+00 (-1/4)Del**2(Rho)) -0.2431876E+00 Diamond 0.2515949E+01 Metallicity 0.3418584E+01 Ellipticity 0.1737910E-02 Gb(Abramov) 0.3006846E+00 Vb(Abramov) -0.3581816E+00 Hb(Abramov) -0.5749702E-01 Ex_ueg -0.6534906E-01 Ec_ueg -0.9231183E-02 Delta_ex -0.1096484E+00 Delta_ec 0.2980674E-01 Delta_et -0.4153965E+00 Pxc 0.7079164E+01 Qxc -0.3678643E+01 3,-1 83 3 -1 0.547785 1.854023 -2.755911 Rho 0.1328783E+00 |GRAD(Rho)| 0.2785828E-15 GRAD(Rho)x 0.2073537E-15 GRAD(Rho)y 0.1661811E-15 GRAD(Rho)z 0.8364620E-16 Laplacian 0.4924986E+00 (-1/4)Del**2(Rho)) -0.1231246E+00 Diamond 0.8900946E+00 Metallicity 0.4841331E+01 Ellipticity 0.1170277E+00 Gb(Abramov) 0.1814310E+00 Vb(Abramov) -0.2397373E+00 Hb(Abramov) -0.5830632E-01 Ex_ueg -0.5007916E-01 Ec_ueg -0.7356659E-02 Delta_ex -0.5166893E-01 Delta_ec 0.1344138E-01 Delta_et -0.1768233E+00 Pxc 0.6807323E+01 Qxc -0.3844020E+01 3,-1 84 3 -1 -1.056370 0.933516 1.800828 Rho 0.1173606E+00 |GRAD(Rho)| 0.1878422E-14 GRAD(Rho)x -0.8174139E-15 GRAD(Rho)y -0.1208967E-14 GRAD(Rho)z 0.1182668E-14 Laplacian 0.4460239E+00 (-1/4)Del**2(Rho)) -0.1115060E+00 Diamond 0.6751156E+00 Metallicity 0.4346359E+01 Ellipticity 0.3898587E-01 Gb(Abramov) 0.1551115E+00 Vb(Abramov) -0.1987170E+00 Hb(Abramov) -0.4360551E-01 Ex_ueg -0.4243734E-01 Ec_ueg -0.6388200E-02 Delta_ex -0.4516824E-01 Delta_ec 0.1205453E-01 Delta_et -0.1544152E+00 Pxc 0.6643083E+01 Qxc -0.3746993E+01 3,-1 85 3 -1 1.275335 -2.005386 2.451725 Rho 0.2161531E+00 |GRAD(Rho)| 0.4096297E-13 GRAD(Rho)x -0.2591853E-13 GRAD(Rho)y -0.2186879E-13 GRAD(Rho)z -0.2297718E-13 Laplacian 0.8637792E+00 (-1/4)Del**2(Rho)) -0.2159448E+00 Diamond 0.2645608E+01 Metallicity 0.6210782E+01 Ellipticity 0.2600851E-01 Gb(Abramov) 0.3674942E+00 Vb(Abramov) -0.5190436E+00 Hb(Abramov) -0.1515494E+00 Ex_ueg -0.9580770E-01 Ec_ueg -0.1280625E-01 Delta_ex -0.1012716E+00 Delta_ec 0.1914495E-01 Delta_et -0.2618511E+00 Pxc 0.7481326E+01 Qxc -0.5289730E+01 3,-1 86 3 -1 0.843254 2.840504 -3.656806 Rho 0.3400226E+00 |GRAD(Rho)| 0.2911782E-15 GRAD(Rho)x -0.1952441E-15 GRAD(Rho)y 0.1587090E-15 GRAD(Rho)z -0.1465469E-15 Laplacian -0.1700065E+01 (-1/4)Del**2(Rho)) 0.4250161E+00 Diamond 0.6284168E+01 Metallicity -0.6714198E+01 Ellipticity 0.5274420E-02 Gb(Abramov) 0.1922630E+00 Vb(Abramov) -0.8095421E+00 Hb(Abramov) -0.6172791E+00 Ex_ueg -0.1752786E+00 Ec_ueg -0.2162871E-01 Delta_ex 0.1737263E+00 Delta_ec 0.5868971E-01 Delta_et -0.1430614E+01 Pxc 0.8103978E+01 Qxc 0.2960082E+01 3,-1 87 3 -1 -0.533257 1.029599 -3.256752 Rho 0.2247833E+00 |GRAD(Rho)| 0.5119761E-15 GRAD(Rho)x -0.2904036E-15 GRAD(Rho)y 0.2340691E-16 GRAD(Rho)z -0.4209957E-15 Laplacian 0.9229771E+00 (-1/4)Del**2(Rho)) -0.2307443E+00 Diamond 0.2954497E+01 Metallicity 0.6204342E+01 Ellipticity 0.4010983E-02 Gb(Abramov) 0.3924323E+00 Vb(Abramov) -0.5541202E+00 Hb(Abramov) -0.1616880E+00 Ex_ueg -0.1009417E+00 Ec_ueg -0.1339357E-01 Delta_ex -0.1092674E+00 Delta_ec 0.2013594E-01 Delta_et -0.2755119E+00 Pxc 0.7536575E+01 Qxc -0.5426486E+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 36 37 38 39 40 41 66 59 83 87 80 56 70 77 72 76 62 68 69 65 85 71 47 43 55 53 73 63 84 54 50 35 49 34 64 36 86 78 79 61 60 67 82 75 81 74 40 1 1 1 1 1 1 2 3 3 3 3 3 4 5 5 5 5 5 6 7 7 7 7 7 8 9 9 9 9 9 15 20 21 22 23 23 24 26 27 28 28 2 10 15 16 23 26 3 4 13 14 23 30 5 6 11 12 22 29 7 8 19 20 21 29 9 10 17 18 21 26 32 31 25 25 25 29 25 28 28 29 30 1.890011 2.007762 1.982165 1.766055 2.069258 2.027705 2.046589 1.941153 1.782540 1.763966 2.452617 2.029589 1.945006 2.037964 1.782318 1.763451 2.029392 2.469124 1.894416 2.003710 1.766475 1.982776 2.027842 2.064830 1.915939 1.913430 1.763330 1.763503 2.414039 2.413383 0.976813 0.976916 1.730258 1.652345 1.676267 3.165176 1.589392 1.730300 1.589784 1.676120 1.652038 1.890481 2.008169 1.982967 1.766059 2.069895 2.028409 2.046914 1.941628 1.782680 1.763983 2.453311 2.030742 1.945479 2.038292 1.782456 1.763475 2.030542 2.469796 1.894874 2.004119 1.766485 1.983560 2.028551 2.065466 1.916358 1.913893 1.763353 1.763517 2.414574 2.413919 0.976951 0.977055 1.730615 1.652554 1.676466 3.168233 1.589413 1.730628 1.589798 1.676325 1.652255 24 25 23 20 25 24 24 23 23 21 27 27 23 24 23 24 25 29 23 24 21 25 25 25 23 26 23 21 27 27 17 19 23 21 22 33 20 21 19 21 23 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 W O W O W O W O W O O O O O O O O O O O O O O O Si O O Si O O H H 2.5220 -0.9695 2.3167 -1.0055 2.3149 -0.9715 2.5227 -1.0130 2.3414 -1.0123 -0.8682 -0.8606 -0.8691 -0.8612 -0.8058 -0.8396 -0.8655 -0.8652 -0.8400 -0.8058 -1.0802 -1.0278 -1.0835 -1.1237 1.7600 -1.0797 -1.1241 1.7586 -1.0800 -1.0277 0.2716 0.2716 2.1164 1.9406 2.1395 1.9268 2.1397 1.9403 2.1160 1.9390 2.1318 1.9392 1.9467 1.9505 1.9466 1.9503 1.8837 1.9525 1.9511 1.9512 1.9523 1.8841 1.9055 1.8961 1.8980 1.8944 2.3912 1.9054 1.8944 2.3917 1.8984 1.8960 0.6149 0.6148 6.0949 4.9955 6.1275 5.0489 6.1283 4.9977 6.0954 5.0404 6.1081 5.0393 4.8927 4.8787 4.8937 4.8796 4.8894 4.8555 4.8831 4.8828 4.8561 4.8888 5.1455 5.1048 5.1579 5.2082 7.2453 5.1451 5.2086 7.2461 5.1540 5.1049 0.1135 0.1135 3.2361 0.0334 3.3873 0.0297 3.3881 0.0334 3.2352 0.0336 3.3906 0.0337 0.0288 0.0314 0.0288 0.0314 0.0328 0.0316 0.0312 0.0312 0.0315 0.0329 0.0292 0.0268 0.0276 0.0211 0.6034 0.0293 0.0211 0.6035 0.0276 0.0268 0.0000 0.0000 14.0307 0.0000 14.0290 0.0000 14.0290 0.0000 14.0308 0.0000 14.0282 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 30 31 32 W O W O W O W O W O O O O O O O O O O O O O O O Si O O Si O O H H 2.526933 -0.960696 2.480093 -1.002212 2.479453 -0.962273 2.527623 -1.001768 2.434437 -1.001190 -0.937999 -0.920663 -0.938944 -0.921513 -0.615293 -0.882043 -0.923631 -0.923456 -0.882092 -0.614989 -1.037564 -1.049587 -1.036044 -1.173045 1.747150 -1.037297 -1.173434 1.746928 -1.034977 -1.049564 0.068551 0.069106 1.954808 -0.786965 1.963676 -0.767328 1.963403 -0.786671 1.954487 -0.786714 1.914139 -0.784946 -0.862174 -0.832344 -0.863046 -0.833440 -0.825658 -0.791155 -0.837291 -0.837139 -0.791566 -0.824753 -0.770110 -0.912918 -0.710279 -1.180804 1.444852 -0.769756 -1.180848 1.444385 -0.710954 -0.911835 0.359029 0.359916 2.056520 -0.819626 2.062989 -0.865912 2.065339 -0.819246 2.063464 -0.850239 2.009559 -0.857887 -0.865248 -0.807588 -0.865154 -0.808430 -0.821699 -0.789939 -0.825033 -0.825209 -0.795824 -0.815675 -0.864523 -0.955641 -0.804299 -1.151155 1.489847 -0.862860 -1.159092 1.503004 -0.816213 -0.956357 0.373699 0.378428 -1.92472472 -2.29757774 -4.06773189 5.05270932 -18.76540379 20.99560561 -13.91962534 -3.00076768 -5.72481627 21.76617147 -214.6020 233.6680 15.6092 -258.1429 -51.9449 -275.4127 Mar05-2024 11:13:27 Nodes: 1 Procs: 1 Mar05-2024 11:13:27 Nodes: 1 Procs: 1 0 Mar05-2024 11:13:28 Nodes: 1 Procs: 1 Mar05-2024 11:13:28 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar05-2024 11:13:29 Nodes: 1 Procs: 1 Mar05-2024 11:13:29 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 11:13:30 Nodes: 1 Procs: 1 Mar05-2024 11:13:31 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar05-2024 11:13:33 Nodes: 1 Procs: 24 *** (NO TITLE) *** -6 -10.04706834 -10.10505042 -10.11300927 -10.11926021 -10.12060465 -10.12078254 -10.12093910 -10.12109455 -10.12118758 -10.12122888 GEOMETRY CONVERGED