ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr17-2024 16:22:36 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.58 0.03 0.65 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 Apr17-2024 16:22:36 Nodes: 1 Procs: 1 Apr17-2024 16:22:36 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr17-2024 16:22:37 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr17-2024 16:22:36 Nodes: 1 Procs: 1 Apr17-2024 16:22:36 Nodes: 1 Procs: 1 0 Apr17-2024 16:22:37 Nodes: 1 Procs: 1 Apr17-2024 16:22:38 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr17-2024 16:22:40 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.30 0.06 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 Apr17-2024 16:22:36 Nodes: 1 Procs: 1 Apr17-2024 16:22:36 Nodes: 1 Procs: 1 0 Apr17-2024 16:22:37 Nodes: 1 Procs: 1 Apr17-2024 16:22:38 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr17-2024 16:22:40 Nodes: 1 Procs: 1 Apr17-2024 16:22:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr17-2024 16:22:42 Phosphorus (TZP, 1s frozen) kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 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 Apr17-2024 16:22:36 Nodes: 1 Procs: 1 Apr17-2024 16:22:36 Nodes: 1 Procs: 1 0 Apr17-2024 16:22:37 Nodes: 1 Procs: 1 Apr17-2024 16:22:38 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr17-2024 16:22:40 Nodes: 1 Procs: 1 Apr17-2024 16:22:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr17-2024 16:22:42 Nodes: 1 Procs: 1 Apr17-2024 16:22:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr17-2024 16:22:43 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1248.3781609999992 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== 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.O ADF 2019 Apr17-2024 16:22:42 1 1 Oxygen TZP 1s t21.W ADF 2019 Apr17-2024 16:22:41 1 1 Tungsten TZP 4d t21.Ta ADF 2019 Apr17-2024 16:22:38 1 1 Tantalum TZP 4d t21.P ADF 2019 Apr17-2024 16:22:36 1 1 Phosphorus TZP 1s 1 1 -7.49778059 0.45485775 0.00100000 F 0.15229110 0.00066667 F 0.45485775 0.15229110 0.13920103 0.01000000 F 0.05413154 0.00666667 F Cartesian 1248.3781609999992 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131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 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 -6.252 -6.112 -6.060 -6.024 -5.897 -5.775 -5.622 -5.496 -5.232 -5.133 -2.008 -1.833 -1.614 -1.432 -1.053 -1.004 -0.819 -0.798 -0.410 -0.301 A A A A A A A A A A A A A A A A A A A A 0.00000000029039 0.00027803855790 0.00020531386938 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 73 73 15 -3.103013 2.319718 1.854561 2.468291 1.187641 -0.744209 1.223076 -4.062740 0.896787 -1.216369 0.204549 0.428683 1.764689 3.980904 -0.414290 -3.688775 3.355013 -0.760470 3.867064 -0.485416 1.310163 -0.987293 -2.469177 0.097452 0.577792 -3.704840 -1.825662 -0.874065 2.935068 -0.242016 -3.505772 0.471550 -0.571170 1.088895 -0.885878 0.497475 -3.806321 -2.116428 0.829001 -2.963836 -1.994981 -1.960681 2.594186 -2.166738 -0.873051 0.666279 2.257412 -2.378960 -0.120758 -0.362783 2.738279 4.685859 -0.395675 -1.339685 0.788533 1.502201 1.209454 0.784994 -2.855685 -0.296916 0.904904 2.473456 -0.646182 3.245885 -0.462313 -0.330963 -2.658720 -1.319520 -0.312235 -2.692786 2.116360 0.109719 0.092461 0.088101 1.319914 1 3 -3 -3.103013 2.319718 1.854561 Rho 0.3190902E+03 3,-3 2 3 -3 2.468291 1.187641 -0.744209 Rho 0.3188245E+03 3,-3 3 3 -3 1.223076 -4.062740 0.896787 Rho 0.3192543E+03 3,-3 4 3 -3 -1.216369 0.204549 0.428683 Rho 0.3187213E+03 3,-3 5 3 -3 1.764689 3.980904 -0.414290 Rho 0.3192697E+03 3,-3 6 3 -3 -3.688775 3.355013 -0.760470 Rho 0.3190672E+03 3,-3 7 3 -3 3.867064 -0.485416 1.310163 Rho 0.3192531E+03 3,-3 8 3 -3 -0.987293 -2.469177 0.097452 Rho 0.3188359E+03 3,-3 9 3 -3 0.577792 -3.704840 -1.825662 Rho 0.3192334E+03 3,-3 10 3 -3 -0.874065 2.935068 -0.242016 Rho 0.3188226E+03 3,-3 11 3 -3 -3.505772 0.471550 -0.571170 Rho 0.3188151E+03 3,-3 12 3 -3 1.088895 -0.885878 0.497475 Rho 0.3187239E+03 3,-3 13 3 -3 -3.806321 -2.116428 0.829001 Rho 0.3190876E+03 3,-3 14 3 -3 -2.963836 -1.994981 -1.960681 Rho 0.3190824E+03 3,-3 15 3 -3 2.594186 -2.166738 -0.873051 Rho 0.3189187E+03 3,-3 16 3 -3 0.666279 2.257412 -2.378960 Rho 0.3192358E+03 3,-3 17 3 -3 -0.120758 -0.362783 2.738279 Rho 0.3189410E+03 3,-3 18 3 -3 4.685859 -0.395675 -1.339685 Rho 0.3192315E+03 3,-3 19 3 -3 0.788533 1.502201 1.209454 Rho 0.3188021E+03 3,-3 20 3 -3 0.784994 -2.855685 -0.296916 Rho 0.4361416E+07 3,-3 21 3 -3 0.904904 2.473456 -0.646182 Rho 0.4361416E+07 3,-3 22 3 -3 3.245885 -0.462313 -0.330963 Rho 0.4361416E+07 3,-3 23 3 -3 -2.658720 -1.319520 -0.312235 Rho 0.3882648E+07 3,-3 24 3 -3 -2.692786 2.116360 0.109719 Rho 0.3882648E+07 3,-3 25 3 -3 0.092461 0.088101 1.319914 Rho 0.2439600E+04 3,-3 26 3 -1 -3.113867 1.236332 -0.245804 Rho 0.1363426E+00 |GRAD(Rho)| 0.5515295E-15 GRAD(Rho)x -0.1552442E-15 GRAD(Rho)y -0.4649059E-15 GRAD(Rho)z -0.2528766E-15 Laplacian 0.5450211E+00 (-1/4)Del**2(Rho)) -0.1362553E+00 Diamond 0.1000077E+01 Metallicity 0.4566524E+01 Ellipticity 0.4890522E-01 Gb(Abramov) 0.1945390E+00 Vb(Abramov) -0.2528228E+00 Hb(Abramov) -0.5828375E-01 Ex_ueg -0.5182753E-01 Ec_ueg -0.7575062E-02 Delta_ex -0.5735376E-01 Delta_ec 0.1446393E-01 Delta_et -0.1904755E+00 Pxc 0.6841862E+01 Qxc -0.3965296E+01 3,-1 27 3 +1 -0.467323 -1.160000 0.440635 Rho 0.1422979E-01 |GRAD(Rho)| 0.7366343E-13 GRAD(Rho)x -0.6130763E-13 GRAD(Rho)y -0.4059235E-13 GRAD(Rho)z 0.4465029E-14 Laplacian 0.6447747E-01 (-1/4)Del**2(Rho)) -0.1611937E-01 Diamond 0.3327741E-02 Metallicity 0.8930372E+00 Ellipticity -0.1438788E+01 Gb(Abramov) 0.1314544E-01 Vb(Abramov) -0.1017152E-01 Hb(Abramov) 0.2973923E-02 Ex_ueg -0.2546732E-02 Ec_ueg -0.5634583E-03 Delta_ex -0.3330532E-02 Delta_ec 0.8627537E-03 Delta_et -0.6724288E-02 Pxc 0.4519823E+01 Qxc -0.3860351E+01 3,+1 28 3 -1 -1.770123 -1.916507 -0.102643 Rho 0.9768432E-01 |GRAD(Rho)| 0.2382416E-14 GRAD(Rho)x -0.1856412E-14 GRAD(Rho)y 0.1457615E-14 GRAD(Rho)z -0.3240375E-15 Laplacian 0.4355957E+00 (-1/4)Del**2(Rho)) -0.1088989E+00 Diamond 0.5511292E+00 Metallicity 0.3277714E+01 Ellipticity 0.1003236E-01 Gb(Abramov) 0.1320892E+00 Vb(Abramov) -0.1552795E+00 Hb(Abramov) -0.2319027E-01 Ex_ueg -0.3322652E-01 Ec_ueg -0.5184991E-02 Delta_ex -0.4265119E-01 Delta_ec 0.1298024E-01 Delta_et -0.1613924E+00 Pxc 0.6408212E+01 Qxc -0.3285855E+01 3,-1 29 3 -1 -1.726318 2.535277 -0.077685 Rho 0.1099375E+00 |GRAD(Rho)| 0.1534480E-15 GRAD(Rho)x 0.1090572E-15 GRAD(Rho)y 0.9293645E-16 GRAD(Rho)z -0.5491484E-16 Laplacian 0.4828512E+00 (-1/4)Del**2(Rho)) -0.1207128E+00 Diamond 0.6925459E+00 Metallicity 0.3600610E+01 Ellipticity 0.3928102E-01 Gb(Abramov) 0.1529151E+00 Vb(Abramov) -0.1851175E+00 Hb(Abramov) -0.3220236E-01 Ex_ueg -0.3889670E-01 Ec_ueg -0.5930863E-02 Delta_ex -0.4840344E-01 Delta_ec 0.1370308E-01 Delta_et -0.1740994E+00 Pxc 0.6558353E+01 Qxc -0.3532304E+01 3,-1 30 3 -1 -0.161906 -2.633384 -0.092678 Rho 0.1746752E+00 |GRAD(Rho)| 0.7166965E-13 GRAD(Rho)x -0.1984941E-13 GRAD(Rho)y 0.3505326E-13 GRAD(Rho)z 0.5927738E-13 Laplacian 0.7043950E+00 (-1/4)Del**2(Rho)) -0.1760987E+00 Diamond 0.1706528E+01 Metallicity 0.5339683E+01 Ellipticity 0.1487390E-01 Gb(Abramov) 0.2741177E+00 Vb(Abramov) -0.3721367E+00 Hb(Abramov) -0.9801900E-01 Ex_ueg -0.7211516E-01 Ec_ueg -0.1004137E-01 Delta_ex -0.7850012E-01 Delta_ec 0.1708560E-01 Delta_et -0.2315210E+00 Pxc 0.7181804E+01 Qxc -0.4594520E+01 3,-1 31 3 -1 1.021715 -3.510413 0.348300 Rho 0.2343015E+00 |GRAD(Rho)| 0.7732349E-15 GRAD(Rho)x 0.3215473E-15 GRAD(Rho)y -0.1124318E-15 GRAD(Rho)z 0.6941604E-15 Laplacian 0.8330713E+00 (-1/4)Del**2(Rho)) -0.2082678E+00 Diamond 0.2880505E+01 Metallicity 0.7365847E+01 Ellipticity 0.1166296E-01 Gb(Abramov) 0.3945234E+00 Vb(Abramov) -0.5807789E+00 Hb(Abramov) -0.1862556E+00 Ex_ueg -0.1066805E+00 Ec_ueg -0.1404608E-01 Delta_ex -0.1001229E+00 Delta_ec 0.1871228E-01 Delta_et -0.2597290E+00 Pxc 0.7595038E+01 Qxc -0.5350650E+01 3,-1 32 3 -1 1.735078 -2.470337 -0.588267 Rho 0.1181585E+00 |GRAD(Rho)| 0.1304757E-12 GRAD(Rho)x -0.1114705E-12 GRAD(Rho)y -0.5834167E-13 GRAD(Rho)z 0.3456135E-13 Laplacian 0.4564533E+00 (-1/4)Del**2(Rho)) -0.1141133E+00 Diamond 0.7008121E+00 Metallicity 0.4295285E+01 Ellipticity 0.5084400E-01 Gb(Abramov) 0.1577671E+00 Vb(Abramov) -0.2014208E+00 Hb(Abramov) -0.4365376E-01 Ex_ueg -0.4282248E-01 Ec_ueg -0.6437595E-02 Delta_ex -0.4635719E-01 Delta_ec 0.1242110E-01 Delta_et -0.1594690E+00 Pxc 0.6651938E+01 Qxc -0.3732132E+01 3,-1 33 3 -1 0.922438 -1.824255 0.126256 Rho 0.8498018E-01 |GRAD(Rho)| 0.2288720E-16 GRAD(Rho)x -0.1914337E-16 GRAD(Rho)y 0.1194994E-16 GRAD(Rho)z 0.3815036E-17 Laplacian 0.3457920E+00 (-1/4)Del**2(Rho)) -0.8644800E-01 Diamond 0.3489995E+00 Metallicity 0.3273364E+01 Ellipticity 0.7724640E-01 Gb(Abramov) 0.1047946E+00 Vb(Abramov) -0.1231413E+00 Hb(Abramov) -0.1834663E-01 Ex_ueg -0.2759362E-01 Ec_ueg -0.4424578E-02 Delta_ex -0.3236736E-01 Delta_ec 0.9823159E-02 Delta_et -0.1178100E+00 Pxc 0.6236441E+01 Qxc -0.3295006E+01 3,-1 34 3 +1 1.989682 -1.312838 -0.158240 Rho 0.3608709E-01 |GRAD(Rho)| 0.4030142E-16 GRAD(Rho)x 0.3491371E-16 GRAD(Rho)y 0.1612879E-16 GRAD(Rho)z 0.1204572E-16 Laplacian 0.1543997E+00 (-1/4)Del**2(Rho)) -0.3859992E-01 Diamond 0.3160732E-01 Metallicity 0.1758814E+01 Ellipticity -0.3654816E+01 Gb(Abramov) 0.3704829E-01 Vb(Abramov) -0.3549666E-01 Hb(Abramov) 0.1551629E-02 Ex_ueg -0.8807531E-02 Ec_ueg -0.1661653E-02 Delta_ex -0.1047828E-01 Delta_ec 0.2395982E-02 Delta_et -0.2304659E-01 Pxc 0.5300463E+01 Qxc -0.4373270E+01 3,+1 35 3 -1 -2.823114 -1.682337 -1.198989 Rho 0.2037535E+00 |GRAD(Rho)| 0.1499249E-12 GRAD(Rho)x 0.2319813E-13 GRAD(Rho)y 0.5838830E-13 GRAD(Rho)z 0.1361254E-12 Laplacian 0.7553376E+00 (-1/4)Del**2(Rho)) -0.1888344E+00 Diamond 0.2208612E+01 Metallicity 0.6436463E+01 Ellipticity 0.1967736E-01 Gb(Abramov) 0.3284605E+00 Vb(Abramov) -0.4680867E+00 Hb(Abramov) -0.1396261E+00 Ex_ueg -0.8855068E-01 Ec_ueg -0.1196960E-01 Delta_ex -0.8757293E-01 Delta_ec 0.1766000E-01 Delta_et -0.2430529E+00 Pxc 0.7397967E+01 Qxc -0.4958831E+01 3,-1 36 3 -1 -3.093831 -0.364625 -0.438879 Rho 0.1228257E+00 |GRAD(Rho)| 0.7471243E-16 GRAD(Rho)x -0.2448942E-16 GRAD(Rho)y 0.6776264E-16 GRAD(Rho)z -0.1975958E-16 Laplacian 0.4951468E+00 (-1/4)Del**2(Rho)) -0.1237867E+00 Diamond 0.8096038E+00 Metallicity 0.4223714E+01 Ellipticity 0.3556885E-01 Gb(Abramov) 0.1696644E+00 Vb(Abramov) -0.2155421E+00 Hb(Abramov) -0.4587771E-01 Ex_ueg -0.4509247E-01 Ec_ueg -0.6727404E-02 Delta_ex -0.5092330E-01 Delta_ec 0.1365819E-01 Delta_et -0.1770655E+00 Pxc 0.6702803E+01 Qxc -0.3728408E+01 3,-1 37 3 -1 -0.435240 0.128772 0.958504 Rho 0.1890139E+00 |GRAD(Rho)| 0.1233375E-11 GRAD(Rho)x 0.1124783E-11 GRAD(Rho)y 0.3191942E-12 GRAD(Rho)z -0.3926723E-12 Laplacian 0.5933188E+00 (-1/4)Del**2(Rho)) -0.1483297E+00 Diamond 0.1756634E+01 Metallicity 0.7230164E+01 Ellipticity 0.2073154E-01 Gb(Abramov) 0.2776278E+00 Vb(Abramov) -0.4069259E+00 Hb(Abramov) -0.1292981E+00 Ex_ueg -0.8011433E-01 Ec_ueg -0.1098621E-01 Delta_ex -0.6874122E-01 Delta_ec 0.1639798E-01 Delta_et -0.2313829E+00 Pxc 0.7292261E+01 Qxc -0.4192054E+01 3,-1 38 3 -1 0.005501 -0.097181 1.899029 Rho 0.2270712E+00 |GRAD(Rho)| 0.2441786E-11 GRAD(Rho)x 0.3801843E-12 GRAD(Rho)y 0.7485766E-12 GRAD(Rho)z -0.2292904E-11 Laplacian 0.1008321E+01 (-1/4)Del**2(Rho)) -0.2520801E+00 Diamond 0.3473438E+01 Metallicity 0.5775879E+01 Ellipticity 0.1690265E-02 Gb(Abramov) 0.4107175E+00 Vb(Abramov) -0.5693549E+00 Hb(Abramov) -0.1586374E+00 Ex_ueg -0.1023139E+00 Ec_ueg -0.1354997E-01 Delta_ex -0.1208680E+00 Delta_ec 0.2404228E-01 Delta_et -0.3380395E+00 Pxc 0.7550859E+01 Qxc -0.5027312E+01 3,-1 39 3 -1 0.487041 -0.307780 0.985849 Rho 0.1768242E+00 |GRAD(Rho)| 0.8297179E-12 GRAD(Rho)x -0.4926903E-12 GRAD(Rho)y 0.5078748E-12 GRAD(Rho)z 0.4333027E-12 Laplacian 0.4858627E+00 (-1/4)Del**2(Rho)) -0.1214657E+00 Diamond 0.1346426E+01 Metallicity 0.7900762E+01 Ellipticity 0.3104854E-01 Gb(Abramov) 0.2409223E+00 Vb(Abramov) -0.3603790E+00 Hb(Abramov) -0.1194567E+00 Ex_ueg -0.7330054E-01 Ec_ueg -0.1018223E-01 Delta_ex -0.5552798E-01 Delta_ec 0.1391696E-01 Delta_et -0.1951914E+00 Pxc 0.7198872E+01 Qxc -0.3989950E+01 3,-1 40 3 -1 2.122720 -0.660609 0.103066 Rho 0.5186903E-01 |GRAD(Rho)| 0.1073842E-15 GRAD(Rho)x -0.7575778E-16 GRAD(Rho)y -0.1017805E-16 GRAD(Rho)z 0.7542235E-16 Laplacian 0.2109025E+00 (-1/4)Del**2(Rho)) -0.5272563E-01 Diamond 0.1115807E+00 Metallicity 0.2357101E+01 Ellipticity 0.1606410E-01 Gb(Abramov) 0.5586370E-01 Vb(Abramov) -0.5900176E-01 Hb(Abramov) -0.3138063E-02 Ex_ueg -0.1428661E-01 Ec_ueg -0.2518444E-02 Delta_ex -0.1748842E-01 Delta_ec 0.6223644E-02 Delta_et -0.6623852E-01 Pxc 0.5672792E+01 Qxc -0.2809996E+01 3,-1 41 3 +1 -0.527178 1.516365 0.246563 Rho 0.1314859E-01 |GRAD(Rho)| 0.6480133E-14 GRAD(Rho)x 0.3279615E-14 GRAD(Rho)y 0.5450446E-14 GRAD(Rho)z 0.1236479E-14 Laplacian 0.5634997E-01 (-1/4)Del**2(Rho)) -0.1408749E-01 Diamond 0.2341999E-02 Metallicity 0.8957454E+00 Ellipticity -0.1344292E+01 Gb(Abramov) 0.1149480E-01 Vb(Abramov) -0.8902100E-02 Hb(Abramov) 0.2592696E-02 Ex_ueg -0.2292049E-02 Ec_ueg -0.5128481E-03 Delta_ex -0.2781988E-02 Delta_ec 0.6319741E-03 Delta_et -0.4917899E-02 Pxc 0.4469255E+01 Qxc -0.4402060E+01 3,+1 42 3 +1 1.494124 0.542886 0.208004 Rho 0.1302852E-01 |GRAD(Rho)| 0.2026665E-16 GRAD(Rho)x -0.7697835E-17 GRAD(Rho)y -0.1530080E-16 GRAD(Rho)z 0.1083355E-16 Laplacian 0.6091094E-01 (-1/4)Del**2(Rho)) -0.1522774E-01 Diamond 0.2482290E-02 Metallicity 0.8160998E+00 Ellipticity -0.1270192E+01 Gb(Abramov) 0.1222305E-01 Vb(Abramov) -0.9218362E-02 Hb(Abramov) 0.3004686E-02 Ex_ueg -0.2264186E-02 Ec_ueg -0.5072551E-03 Delta_ex -0.2995169E-02 Delta_ec 0.6750365E-03 Delta_et -0.5248809E-02 Pxc 0.4463604E+01 Qxc -0.4437047E+01 3,+1 43 3 +1 -2.305344 0.690519 0.032019 Rho 0.2898455E-01 |GRAD(Rho)| 0.6617466E-16 GRAD(Rho)x 0.4891665E-16 GRAD(Rho)y -0.4418254E-16 GRAD(Rho)z 0.5843887E-17 Laplacian 0.1169219E+00 (-1/4)Del**2(Rho)) -0.2923047E-01 Diamond 0.1562943E-01 Metallicity 0.1611864E+01 Ellipticity -0.2205901E+01 Gb(Abramov) 0.2733957E-01 Vb(Abramov) -0.2544867E-01 Hb(Abramov) 0.1890902E-02 Ex_ueg -0.6575676E-02 Ec_ueg -0.1291349E-02 Delta_ex -0.7288306E-02 Delta_ec 0.1487732E-02 Delta_et -0.1366893E-01 Pxc 0.5092099E+01 Qxc -0.4898937E+01 3,+1 44 3 -1 -1.912550 1.140454 0.298921 Rho 0.4063273E-01 |GRAD(Rho)| 0.4708944E-15 GRAD(Rho)x 0.2949051E-15 GRAD(Rho)y -0.3622565E-15 GRAD(Rho)z 0.5952122E-16 Laplacian 0.1756670E+00 (-1/4)Del**2(Rho)) -0.4391674E-01 Diamond 0.7229878E-01 Metallicity 0.1883865E+01 Ellipticity 0.3477838E-01 Gb(Abramov) 0.4306669E-01 Vb(Abramov) -0.4221665E-01 Hb(Abramov) 0.8500455E-03 Ex_ueg -0.1031699E-01 Ec_ueg -0.1904036E-02 Delta_ex -0.1402083E-01 Delta_ec 0.5762704E-02 Delta_et -0.5757925E-01 Pxc 0.5418485E+01 Qxc -0.2433030E+01 3,-1 45 3 -1 0.372932 0.658905 1.264006 Rho 0.1921012E+00 |GRAD(Rho)| 0.5742686E-15 GRAD(Rho)x 0.2579086E-15 GRAD(Rho)y 0.5118812E-15 GRAD(Rho)z 0.3528814E-16 Laplacian 0.6253155E+00 (-1/4)Del**2(Rho)) -0.1563289E+00 Diamond 0.1878981E+01 Metallicity 0.7047969E+01 Ellipticity 0.4393738E-01 Gb(Abramov) 0.2878527E+00 Vb(Abramov) -0.4193766E+00 Hb(Abramov) -0.1315239E+00 Ex_ueg -0.8186377E-01 Ec_ueg -0.1119117E-01 Delta_ex -0.7267547E-01 Delta_ec 0.1710025E-01 Delta_et -0.2415079E+00 Pxc 0.7315031E+01 Qxc -0.4249965E+01 3,-1 46 3 -1 1.720681 1.781443 -0.683658 Rho 0.1117128E+00 |GRAD(Rho)| 0.1181777E-14 GRAD(Rho)x -0.7477742E-15 GRAD(Rho)y 0.9148227E-15 GRAD(Rho)z 0.2304311E-16 Laplacian 0.4659590E+00 (-1/4)Del**2(Rho)) -0.1164897E+00 Diamond 0.6689840E+00 Metallicity 0.3832101E+01 Ellipticity 0.2857248E-01 Gb(Abramov) 0.1520599E+00 Vb(Abramov) -0.1876301E+00 Hb(Abramov) -0.3557015E-01 Ex_ueg -0.3973643E-01 Ec_ueg -0.6039875E-02 Delta_ex -0.4670316E-01 Delta_ec 0.1285097E-01 Delta_et -0.1633162E+00 Pxc 0.6579015E+01 Qxc -0.3634213E+01 3,-1 47 3 -1 -0.048090 2.702198 -0.423387 Rho 0.1642788E+00 |GRAD(Rho)| 0.1910302E-15 GRAD(Rho)x -0.1821460E-15 GRAD(Rho)y 0.3262093E-16 GRAD(Rho)z 0.4744740E-16 Laplacian 0.6561903E+00 (-1/4)Del**2(Rho)) -0.1640476E+00 Diamond 0.1485928E+01 Metallicity 0.5174707E+01 Ellipticity 0.5683706E-02 Gb(Abramov) 0.2508481E+00 Vb(Abramov) -0.3376486E+00 Hb(Abramov) -0.8680051E-01 Ex_ueg -0.6644980E-01 Ec_ueg -0.9363741E-02 Delta_ex -0.7209511E-01 Delta_ec 0.1631486E-01 Delta_et -0.2198995E+00 Pxc 0.7096501E+01 Qxc -0.4418983E+01 3,-1 48 3 -1 2.884157 -1.367816 -0.609218 Rho 0.1590401E+00 |GRAD(Rho)| 0.4387166E-15 GRAD(Rho)x -0.8158621E-16 GRAD(Rho)y -0.4228931E-15 GRAD(Rho)z -0.8353100E-16 Laplacian 0.5968813E+00 (-1/4)Del**2(Rho)) -0.1492203E+00 Diamond 0.1311679E+01 Metallicity 0.5389760E+01 Ellipticity 0.5991361E-01 Gb(Abramov) 0.2335238E+00 Vb(Abramov) -0.3178273E+00 Hb(Abramov) -0.8430351E-01 Ex_ueg -0.6363955E-01 Ec_ueg -0.9024697E-02 Delta_ex -0.6516102E-01 Delta_ec 0.1515450E-01 Delta_et -0.2039034E+00 Pxc 0.7051710E+01 Qxc -0.4299779E+01 3,-1 49 3 -1 3.582765 -0.474966 0.557194 Rho 0.2334158E+00 |GRAD(Rho)| 0.2557773E-14 GRAD(Rho)x -0.9303268E-15 GRAD(Rho)y 0.2726091E-16 GRAD(Rho)z -0.2382426E-14 Laplacian 0.8382175E+00 (-1/4)Del**2(Rho)) -0.2095544E+00 Diamond 0.2885147E+01 Metallicity 0.7274564E+01 Ellipticity 0.6436000E-03 Gb(Abramov) 0.3937724E+00 Vb(Abramov) -0.5779904E+00 Hb(Abramov) -0.1842180E+00 Ex_ueg -0.1061432E+00 Ec_ueg -0.1398516E-01 Delta_ex -0.1006424E+00 Delta_ec 0.1884892E-01 Delta_et -0.2615819E+00 Pxc 0.7589704E+01 Qxc -0.5339424E+01 3,-1 50 3 -1 -1.892133 -0.546642 0.091437 Rho 0.6691514E-01 |GRAD(Rho)| 0.1568861E-15 GRAD(Rho)x 0.9241807E-16 GRAD(Rho)y 0.1003327E-15 GRAD(Rho)z 0.7749504E-16 Laplacian 0.2966117E+00 (-1/4)Del**2(Rho)) -0.7415293E-01 Diamond 0.2303091E+00 Metallicity 0.2562313E+01 Ellipticity 0.1008041E+00 Gb(Abramov) 0.8110246E-01 Vb(Abramov) -0.8805199E-01 Hb(Abramov) -0.6949527E-02 Ex_ueg -0.2006400E-01 Ec_ueg -0.3369267E-02 Delta_ex -0.2649428E-01 Delta_ec 0.9175809E-02 Delta_et -0.1044171E+00 Pxc 0.5955005E+01 Qxc -0.2887405E+01 3,-1 51 3 -1 1.370157 3.290299 -0.522521 Rho 0.2358245E+00 |GRAD(Rho)| 0.6297551E-15 GRAD(Rho)x 0.2048058E-15 GRAD(Rho)y 0.5907818E-15 GRAD(Rho)z -0.7498613E-16 Laplacian 0.8346266E+00 (-1/4)Del**2(Rho)) -0.2086567E+00 Diamond 0.2906368E+01 Metallicity 0.7431946E+01 Ellipticity 0.1270489E-01 Gb(Abramov) 0.3975586E+00 Vb(Abramov) -0.5864606E+00 Hb(Abramov) -0.1889020E+00 Ex_ueg -0.1076061E+00 Ec_ueg -0.1415095E-01 Delta_ex -0.1004676E+00 Delta_ec 0.1869130E-01 Delta_et -0.2594237E+00 Pxc 0.7604162E+01 Qxc -0.5375098E+01 3,-1 52 3 -1 2.817274 0.416120 -0.541982 Rho 0.1669913E+00 |GRAD(Rho)| 0.1336591E-15 GRAD(Rho)x 0.3950562E-16 GRAD(Rho)y 0.1099381E-15 GRAD(Rho)z -0.6494371E-16 Laplacian 0.6822132E+00 (-1/4)Del**2(Rho)) -0.1705533E+00 Diamond 0.1563019E+01 Metallicity 0.5115047E+01 Ellipticity 0.3900227E-01 Gb(Abramov) 0.2591002E+00 Vb(Abramov) -0.3476471E+00 Hb(Abramov) -0.8854691E-01 Ex_ueg -0.6791676E-01 Ec_ueg -0.9539934E-02 Delta_ex -0.7515227E-01 Delta_ec 0.1669797E-01 Delta_et -0.2249957E+00 Pxc 0.7119207E+01 Qxc -0.4500684E+01 3,-1 53 3 -1 -3.277120 -1.748845 0.300450 Rho 0.2055329E+00 |GRAD(Rho)| 0.4963364E-14 GRAD(Rho)x 0.4838794E-14 GRAD(Rho)y 0.1669129E-15 GRAD(Rho)z -0.1092334E-14 Laplacian 0.7533691E+00 (-1/4)Del**2(Rho)) -0.1883423E+00 Diamond 0.2228471E+01 Metallicity 0.6547481E+01 Ellipticity 0.1525224E-01 Gb(Abramov) 0.3310894E+00 Vb(Abramov) -0.4738365E+00 Hb(Abramov) -0.1427471E+00 Ex_ueg -0.8958325E-01 Ec_ueg -0.1208913E-01 Delta_ex -0.8755542E-01 Delta_ec 0.1760070E-01 Delta_et -0.2425028E+00 Pxc 0.7410230E+01 Qxc -0.4974543E+01 3,-1 54 3 -1 0.674472 -3.311936 -1.125093 Rho 0.2295225E+00 |GRAD(Rho)| 0.2242089E-15 GRAD(Rho)x 0.7296681E-16 GRAD(Rho)y 0.1475599E-15 GRAD(Rho)z 0.1522220E-15 Laplacian 0.8492413E+00 (-1/4)Del**2(Rho)) -0.2123103E+00 Diamond 0.2847783E+01 Metallicity 0.6981638E+01 Ellipticity 0.2210195E-01 Gb(Abramov) 0.3885859E+00 Vb(Abramov) -0.5648614E+00 Hb(Abramov) -0.1762756E+00 Ex_ueg -0.1037892E+00 Ec_ueg -0.1371784E-01 Delta_ex -0.1014269E+00 Delta_ec 0.1902133E-01 Delta_et -0.2630656E+00 Pxc 0.7565999E+01 Qxc -0.5332272E+01 3,-1 55 3 -1 4.023089 -0.427080 -0.875457 Rho 0.2297489E+00 |GRAD(Rho)| 0.6084255E-15 GRAD(Rho)x 0.4268504E-15 GRAD(Rho)y 0.6501825E-17 GRAD(Rho)z -0.4335182E-15 Laplacian 0.8617928E+00 (-1/4)Del**2(Rho)) -0.2154482E+00 Diamond 0.2870092E+01 Metallicity 0.6891273E+01 Ellipticity 0.1739936E-01 Gb(Abramov) 0.3910842E+00 Vb(Abramov) -0.5667202E+00 Hb(Abramov) -0.1756360E+00 Ex_ueg -0.1039257E+00 Ec_ueg -0.1373337E-01 Delta_ex -0.1028214E+00 Delta_ec 0.1906312E-01 Delta_et -0.2626797E+00 Pxc 0.7567389E+01 Qxc -0.5393734E+01 3,-1 56 3 -1 -3.228102 2.781218 -0.357298 Rho 0.2006530E+00 |GRAD(Rho)| 0.9969034E-15 GRAD(Rho)x 0.6562676E-15 GRAD(Rho)y -0.6312225E-15 GRAD(Rho)z 0.4058169E-15 Laplacian 0.7595984E+00 (-1/4)Del**2(Rho)) -0.1898996E+00 Diamond 0.2169044E+01 Metallicity 0.6238859E+01 Ellipticity 0.1807872E-01 Gb(Abramov) 0.3240592E+00 Vb(Abramov) -0.4582188E+00 Hb(Abramov) -0.1341596E+00 Ex_ueg -0.8675861E-01 Ec_ueg -0.1176173E-01 Delta_ex -0.8764509E-01 Delta_ec 0.1769612E-01 Delta_et -0.2427723E+00 Pxc 0.7376350E+01 Qxc -0.4952786E+01 3,-1 57 3 -1 0.832178 1.936888 0.314043 Rho 0.9773249E-01 |GRAD(Rho)| 0.4017972E-14 GRAD(Rho)x 0.4836821E-15 GRAD(Rho)y 0.2327230E-14 GRAD(Rho)z -0.3239467E-14 Laplacian 0.3796362E+00 (-1/4)Del**2(Rho)) -0.9490904E-01 Diamond 0.4539993E+00 Metallicity 0.3763950E+01 Ellipticity 0.1613033E-01 Gb(Abramov) 0.1228115E+00 Vb(Abramov) -0.1507140E+00 Hb(Abramov) -0.2790247E-01 Ex_ueg -0.3324837E-01 Ec_ueg -0.5187900E-02 Delta_ex -0.3670677E-01 Delta_ec 0.1047354E-01 Delta_et -0.1293122E+00 Pxc 0.6408830E+01 Qxc -0.3504715E+01 3,-1 58 3 -1 0.775831 2.352451 -1.582279 Rho 0.2292039E+00 |GRAD(Rho)| 0.7649936E-15 GRAD(Rho)x 0.7855045E-16 GRAD(Rho)y 0.3065040E-15 GRAD(Rho)z 0.6964915E-15 Laplacian 0.8406177E+00 (-1/4)Del**2(Rho)) -0.2101544E+00 Diamond 0.2818615E+01 Metallicity 0.7036955E+01 Ellipticity 0.2216781E-01 Gb(Abramov) 0.3865775E+00 Vb(Abramov) -0.5630006E+00 Hb(Abramov) -0.1764231E+00 Ex_ueg -0.1035972E+00 Ec_ueg -0.1369601E-01 Delta_ex -0.1003860E+00 Delta_ec 0.1888080E-01 Delta_et -0.2612925E+00 Pxc 0.7564041E+01 Qxc -0.5316830E+01 3,-1 59 3 -1 -2.915596 2.226681 1.048030 Rho 0.2055647E+00 |GRAD(Rho)| 0.1862911E-15 GRAD(Rho)x 0.1418407E-15 GRAD(Rho)y -0.6581107E-16 GRAD(Rho)z -0.1012645E-15 Laplacian 0.7514410E+00 (-1/4)Del**2(Rho)) -0.1878603E+00 Diamond 0.2221902E+01 Metallicity 0.6565976E+01 Ellipticity 0.8675074E-02 Gb(Abramov) 0.3308212E+00 Vb(Abramov) -0.4737821E+00 Hb(Abramov) -0.1429609E+00 Ex_ueg -0.8960176E-01 Ec_ueg -0.1209127E-01 Delta_ex -0.8732643E-01 Delta_ec 0.1753994E-01 Delta_et -0.2416153E+00 Pxc 0.7410449E+01 Qxc -0.4978718E+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 59 31 30 54 33 32 46 52 51 47 58 57 50 44 37 28 36 53 35 56 29 26 49 40 48 55 39 38 45 1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 8 8 8 8 9 10 10 11 12 12 12 15 15 15 10 5 13 14 18 21 4 12 7 16 22 25 8 10 15 13 17 19 20 10 16 17 12 18 21 24 18 23 25 1.803917 1.753232 1.856318 1.760982 2.145589 2.019840 2.026600 1.870234 1.750829 1.881798 1.762424 2.097681 2.225337 2.436507 1.587731 2.069595 1.998117 1.804015 1.807407 1.812039 2.025277 1.957028 1.754905 2.349111 1.903585 1.759399 1.617999 1.503502 1.579999 1.803993 1.753301 1.856693 1.761011 2.146579 2.020685 2.027185 1.870664 1.750907 1.882265 1.762465 2.099097 2.226791 2.438095 1.587812 2.069864 1.998603 1.804069 1.807429 1.812062 2.025563 1.957309 1.754943 2.350080 1.904063 1.759409 1.618132 1.503515 1.580227 23 24 22 22 25 24 25 23 21 23 22 25 25 27 20 25 23 22 22 22 25 23 21 27 23 21 21 20 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O W O W O O O Ta O Ta O W O O P O O O O O O O O O O -0.9845 2.3484 -1.0059 2.2940 -0.8431 -1.0384 -0.8304 2.0556 -0.9823 2.0594 -0.8492 2.3722 -1.0079 -0.8452 1.9106 -1.0138 -1.0712 -1.0548 -0.9800 -0.9767 -1.0191 -0.8377 -0.9149 -0.8432 -0.9420 1.9383 2.1181 1.9271 2.1340 1.9583 1.8892 1.9604 2.1375 1.9371 2.1325 1.9593 2.1037 1.9286 1.9556 2.6013 1.9277 1.9246 1.8890 1.9373 1.9372 1.9366 1.9549 1.9069 1.9551 1.9010 5.0205 6.1219 5.0491 6.1489 4.8510 5.1128 4.8358 6.1236 5.0205 6.1155 4.8567 6.1172 5.0496 4.8574 7.6603 5.0573 5.1192 5.1280 5.0169 5.0142 5.0497 4.8506 4.9704 4.8555 5.0013 0.0257 3.3844 0.0298 3.3959 0.0337 0.0364 0.0341 2.6527 0.0247 2.6621 0.0332 3.3796 0.0297 0.0322 0.8278 0.0288 0.0273 0.0377 0.0258 0.0252 0.0327 0.0322 0.0377 0.0326 0.0398 0.0000 14.0272 0.0000 14.0272 0.0000 0.0000 0.0000 14.0305 0.0000 14.0305 0.0000 14.0272 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 W O W O O O Ta O Ta O W O O P O O O O O O O O O O -1.061562 2.427011 -0.995828 2.442283 -0.887095 -1.047998 -0.871888 2.259887 -1.078916 2.244025 -0.892048 2.421630 -1.014338 -0.903442 1.985306 -1.017694 -1.084410 -1.033379 -1.059831 -1.064724 -0.989851 -0.902753 -0.994147 -0.898507 -0.981729 -0.982704 1.929745 -0.756188 1.947502 -0.783737 -0.775006 -0.757580 1.831928 -1.016954 1.822755 -0.787223 1.918995 -0.792271 -0.801364 1.637713 -0.801239 -0.910579 -0.754403 -0.986581 -0.988599 -0.807508 -0.809052 -0.924663 -0.803371 -0.849615 -0.994344 2.115299 -0.854288 2.082598 -0.806626 -0.891935 -0.755066 2.017310 -1.024696 1.947749 -0.794867 2.037707 -0.901964 -0.826849 1.679419 -0.890961 -0.983512 -0.869840 -1.009797 -1.012044 -0.860417 -0.821198 -0.899619 -0.810510 -0.871551 16.97713060 -0.10012278 0.36191527 16.98128295 -72.80014253 25.60118933 7.23093212 -17.82631446 -3.55542817 90.62645699 -174.2035 198.5273 -7.6139 -209.3009 -35.4095 -228.0005 Apr17-2024 16:22:36 Nodes: 1 Procs: 1 Apr17-2024 16:22:36 Nodes: 1 Procs: 1 0 Apr17-2024 16:22:37 Nodes: 1 Procs: 1 Apr17-2024 16:22:38 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr17-2024 16:22:40 Nodes: 1 Procs: 1 Apr17-2024 16:22:41 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr17-2024 16:22:42 Nodes: 1 Procs: 1 Apr17-2024 16:22:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr17-2024 16:22:43 Nodes: 1 Procs: 24 *** (NO TITLE) *** -5 -7.49778059 -7.84639192 -8.09063959 -8.23338195 -8.29389165 -8.31683176 -8.34428700 -8.35003625 -8.35813833 -8.36163421 -8.36484508 -8.36619665 -8.36775807 -8.36909058 -8.36977635 -8.37020548 -8.37038653 -8.37055909 -8.37067621 -8.37075579 -8.37094128 -8.37108825 -8.37118430 -8.37126959 -8.37135257 -8.37141488 -8.37151774 -8.37160167 -8.37168241 -8.37174028 -8.37180373 -8.37182663 -8.37183743 -8.37185584 -8.37187604 -8.37192267 -8.37201023 -8.37201406 -8.37206703 -8.37207382 -8.37213571 -8.37219123 -8.37228016 -8.37231316 -8.37244322 -8.37247789 -8.37150986 -8.37211108 -8.37221748 -8.37109252 -8.37189810 -8.37335013 -8.37344028 -8.37391113 -8.37442158 -8.37417928 -8.37527571 -8.37586870 -8.37638155 -8.37669556 -8.37688879 -8.37722965 -8.37748788 -8.37772447 -8.37781820 -8.37799654 -8.37814198 -8.37821058 -8.37827785 -8.37809362 -8.37826406 -8.37831442 -8.37831686 -8.37830228 -8.37826714 -8.37829250 -8.37850697 -8.37860507 -8.37854587 -8.37866943 -8.37872687 -8.37868175 -8.37856290 -8.37868393 -8.37872922 -8.37871854 -8.37872629 -8.37878143 -8.37878952 -8.37884204 -8.37887194 -8.37890882 -8.37891421 -8.37891891 -8.37892503 -8.37891281 -8.37889219 -8.37886519 GEOMETRY CONVERGED