ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 12:14:35 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 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 Apr15-2024 12:14:35 Nodes: 1 Procs: 1 Apr15-2024 12:14:36 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 12:14:36 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 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 Apr15-2024 12:14:35 Nodes: 1 Procs: 1 Apr15-2024 12:14:36 Nodes: 1 Procs: 1 0 Apr15-2024 12:14:36 Nodes: 1 Procs: 1 Apr15-2024 12:14:37 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 12:14:39 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 Apr15-2024 12:14:35 Nodes: 1 Procs: 1 Apr15-2024 12:14:36 Nodes: 1 Procs: 1 0 Apr15-2024 12:14:36 Nodes: 1 Procs: 1 Apr15-2024 12:14:37 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 12:14:39 Nodes: 1 Procs: 1 Apr15-2024 12:14:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 12:14:39 Hydrogen (TZP) 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) 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 Apr15-2024 12:14:35 Nodes: 1 Procs: 1 Apr15-2024 12:14:36 Nodes: 1 Procs: 1 0 Apr15-2024 12:14:36 Nodes: 1 Procs: 1 Apr15-2024 12:14:37 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 12:14:39 Nodes: 1 Procs: 1 Apr15-2024 12:14:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 12:14:39 Nodes: 1 Procs: 1 Apr15-2024 12:14:40 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr15-2024 12:14:42 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 708.6219000000003 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AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;3;2;1/rA:14nWWTaO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6519,1.9644,12.3458;3.9617,5.1525,11.0607;4.3879,8.5318,12.7728;3.4104,5.5894,9.4652;5.6098,4.6093,10.9058;4.2006,1.1908,12.4433;1.9698,1.9934,13.9382;3.9119,6.6236,12.1366;3.3408,9.7556,11.9064;6.1453,8.8979,12.4289;4.0866,8.6503,14.5734;2.8471,3.7431,11.7411;1.5944,.9107,11.187;.6397,.8267,11.3959;/R:/0/N:9,10,11,13,6,7,4,5,8,12,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:1.1,2.1,3.1,5.1,6.1,7.1,8.1,11.4 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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 -7.178 -7.176 -7.078 -6.893 -6.508 -6.438 -5.978 -5.294 -5.287 -4.947 -2.860 -2.742 -2.083 -1.794 -1.700 -1.150 -0.730 -0.486 -0.374 -0.276 A A A A A A A A A A A A A A A A A A A A 0.00000000015720 0.00008990672568 0.00011791554807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 74 74 73 8 8 8 8 8 8 8 8 8 8 1 2.651914 1.964366 12.345848 3.961741 5.152534 11.060678 4.387885 8.531819 12.772770 3.410384 5.589353 9.465216 5.609778 4.609262 10.905822 4.200633 1.190829 12.443295 1.969809 1.993355 13.938229 3.911886 6.623642 12.136606 3.340832 9.755639 11.906423 6.145294 8.897856 12.428913 4.086598 8.650264 14.573449 2.847128 3.743057 11.741106 1.594437 0.910679 11.187036 0.639679 0.826741 11.395903 1 3 -3 2.651914 1.964366 12.345848 Rho 0.4361416E+07 3,-3 2 3 -3 3.961741 5.152534 11.060678 Rho 0.4361416E+07 3,-3 3 3 -3 4.387885 8.531819 12.772770 Rho 0.3882648E+07 3,-3 4 3 -3 3.410384 5.589353 9.465216 Rho 0.3193136E+03 3,-3 5 3 -3 5.609778 4.609262 10.905822 Rho 0.3193193E+03 3,-3 6 3 -3 4.200633 1.190829 12.443295 Rho 0.3193589E+03 3,-3 7 3 -3 1.969809 1.993355 13.938229 Rho 0.3193635E+03 3,-3 8 3 -3 3.911886 6.623642 12.136606 Rho 0.3188228E+03 3,-3 9 3 -3 3.340832 9.755639 11.906423 Rho 0.3190395E+03 3,-3 10 3 -3 6.145294 8.897856 12.428913 Rho 0.3190432E+03 3,-3 11 3 -3 4.086598 8.650264 14.573449 Rho 0.3190417E+03 3,-3 12 3 -3 2.847128 3.743057 11.741106 Rho 0.3187618E+03 3,-3 13 3 -3 1.594437 0.910679 11.187036 Rho 0.3187076E+03 3,-3 14 3 -3 0.639679 0.826741 11.395903 Rho 0.4533974E+00 3,-3 15 3 -1 3.379052 4.395283 11.422071 Rho 0.1434145E+00 |GRAD(Rho)| 0.1714044E-14 GRAD(Rho)x -0.1627455E-14 GRAD(Rho)y 0.5291991E-15 GRAD(Rho)z 0.9635847E-16 Laplacian 0.6178029E+00 (-1/4)Del**2(Rho)) -0.1544507E+00 Diamond 0.1192785E+01 Metallicity 0.4382800E+01 Ellipticity 0.1152755E-01 Gb(Abramov) 0.2157883E+00 Vb(Abramov) -0.2771258E+00 Hb(Abramov) -0.6133753E-01 Ex_ueg -0.5544246E-01 Ec_ueg -0.8023289E-02 Delta_ex -0.6568929E-01 Delta_ec 0.1597312E-01 Delta_et -0.2115401E+00 Pxc 0.6910191E+01 Qxc -0.4112491E+01 3,-1 16 3 -1 3.665207 5.389605 10.195387 Rho 0.2401685E+00 |GRAD(Rho)| 0.4130180E-14 GRAD(Rho)x 0.1603020E-14 GRAD(Rho)y -0.1449416E-14 GRAD(Rho)z 0.3519646E-14 Laplacian 0.8628651E+00 (-1/4)Del**2(Rho)) -0.2157163E+00 Diamond 0.3062644E+01 Metallicity 0.7410777E+01 Ellipticity 0.1188608E-01 Gb(Abramov) 0.4102484E+00 Vb(Abramov) -0.6047805E+00 Hb(Abramov) -0.1945321E+00 Ex_ueg -0.1102571E+00 Ec_ueg -0.1445076E-01 Delta_ex -0.1043152E+00 Delta_ec 0.1913680E-01 Delta_et -0.2654351E+00 Pxc 0.7629845E+01 Qxc -0.5451026E+01 3,-1 17 3 -1 4.855236 4.859463 10.974690 Rho 0.2410152E+00 |GRAD(Rho)| 0.5050764E-13 GRAD(Rho)x 0.1779989E-13 GRAD(Rho)y -0.1312619E-13 GRAD(Rho)z 0.4540803E-13 Laplacian 0.8682832E+00 (-1/4)Del**2(Rho)) -0.2170708E+00 Diamond 0.3099104E+01 Metallicity 0.7407856E+01 Ellipticity 0.1115530E-01 Gb(Abramov) 0.4127188E+00 Vb(Abramov) -0.6083667E+00 Hb(Abramov) -0.1956480E+00 Ex_ueg -0.1107757E+00 Ec_ueg -0.1450932E-01 Delta_ex -0.1050887E+00 Delta_ec 0.1927610E-01 Delta_et -0.2675736E+00 Pxc 0.7634793E+01 Qxc -0.5451761E+01 3,-1 18 3 -1 2.284126 1.979331 13.210611 Rho 0.2470651E+00 |GRAD(Rho)| 0.2416001E-14 GRAD(Rho)x -0.9273181E-15 GRAD(Rho)y 0.1456338E-15 GRAD(Rho)z 0.2226192E-14 Laplacian 0.8865609E+00 (-1/4)Del**2(Rho)) -0.2216402E+00 Diamond 0.3266429E+01 Metallicity 0.7561191E+01 Ellipticity 0.1345592E-01 Gb(Abramov) 0.4270708E+00 Vb(Abramov) -0.6325014E+00 Hb(Abramov) -0.2054306E+00 Ex_ueg -0.1144986E+00 Ec_ueg -0.1492887E-01 Delta_ex -0.1080304E+00 Delta_ec 0.1959400E-01 Delta_et -0.2724636E+00 Pxc 0.7669611E+01 Qxc -0.5513445E+01 3,-1 19 3 -1 4.141515 7.527287 12.431808 Rho 0.9483682E-01 |GRAD(Rho)| 0.8383849E-15 GRAD(Rho)x -0.5593162E-15 GRAD(Rho)y 0.5535801E-15 GRAD(Rho)z 0.2891432E-15 Laplacian 0.4529981E+00 (-1/4)Del**2(Rho)) -0.1132495E+00 Diamond 0.5549397E+00 Metallicity 0.3000165E+01 Ellipticity 0.1180962E-01 Gb(Abramov) 0.1321276E+00 Vb(Abramov) -0.1510056E+00 Hb(Abramov) -0.1887803E-01 Ex_ueg -0.3194143E-01 Ec_ueg -0.5013361E-02 Delta_ex -0.4409185E-01 Delta_ec 0.1364625E-01 Delta_et -0.1686776E+00 Pxc 0.6371261E+01 Qxc -0.3231060E+01 3,-1 20 3 -1 4.227384 8.599296 13.739095 Rho 0.1918982E+00 |GRAD(Rho)| 0.5351779E-14 GRAD(Rho)x 0.4817896E-14 GRAD(Rho)y 0.1049731E-14 GRAD(Rho)z -0.2080259E-14 Laplacian 0.7211899E+00 (-1/4)Del**2(Rho)) -0.1802975E+00 Diamond 0.1948411E+01 Metallicity 0.6100259E+01 Ellipticity 0.1577846E-01 Gb(Abramov) 0.3035086E+00 Vb(Abramov) -0.4267196E+00 Hb(Abramov) -0.1232111E+00 Ex_ueg -0.8174846E-01 Ec_ueg -0.1117768E-01 Delta_ex -0.8224769E-01 Delta_ec 0.1696242E-01 Delta_et -0.2316915E+00 Pxc 0.7313544E+01 Qxc -0.4848819E+01 3,-1 21 3 -1 3.827630 9.191558 12.309812 Rho 0.1922909E+00 |GRAD(Rho)| 0.7634102E-15 GRAD(Rho)x -0.5804818E-15 GRAD(Rho)y 0.1312427E-15 GRAD(Rho)z -0.4781332E-15 Laplacian 0.7222867E+00 (-1/4)Del**2(Rho)) -0.1805717E+00 Diamond 0.1957221E+01 Metallicity 0.6111786E+01 Ellipticity 0.1515010E-01 Gb(Abramov) 0.3043170E+00 Vb(Abramov) -0.4280624E+00 Hb(Abramov) -0.1237454E+00 Ex_ueg -0.8197160E-01 Ec_ueg -0.1120379E-01 Delta_ex -0.8242311E-01 Delta_ec 0.1699219E-01 Delta_et -0.2321840E+00 Pxc 0.7316419E+01 Qxc -0.4850646E+01 3,-1 22 3 -1 2.065875 1.408133 11.746924 Rho 0.1629852E+00 |GRAD(Rho)| 0.4688247E-14 GRAD(Rho)x -0.4340793E-14 GRAD(Rho)y 0.1756408E-14 GRAD(Rho)z -0.2284956E-15 Laplacian 0.6298196E+00 (-1/4)Del**2(Rho)) -0.1574549E+00 Diamond 0.1435348E+01 Metallicity 0.5320804E+01 Ellipticity 0.1044768E+00 Gb(Abramov) 0.2446010E+00 Vb(Abramov) -0.3317472E+00 Hb(Abramov) -0.8714614E-01 Ex_ueg -0.6575306E-01 Ec_ueg -0.9279870E-02 Delta_ex -0.6926361E-01 Delta_ec 0.1605080E-01 Delta_et -0.2170609E+00 Pxc 0.7085558E+01 Qxc -0.4315274E+01 3,-1 23 3 -1 2.768097 2.911343 12.022034 Rho 0.1566303E+00 |GRAD(Rho)| 0.3876024E-15 GRAD(Rho)x 0.1043375E-15 GRAD(Rho)y -0.8619407E-16 GRAD(Rho)z 0.3632077E-15 Laplacian 0.6667746E+00 (-1/4)Del**2(Rho)) -0.1666936E+00 Diamond 0.1427538E+01 Metallicity 0.4703562E+01 Ellipticity 0.1276857E-01 Gb(Abramov) 0.2418048E+00 Vb(Abramov) -0.3169159E+00 Hb(Abramov) -0.7511111E-01 Ex_ueg -0.6235710E-01 Ec_ueg -0.8869288E-02 Delta_ex -0.7241305E-01 Delta_ec 0.1680735E-01 Delta_et -0.2252286E+00 Pxc 0.7030678E+01 Qxc -0.4308416E+01 3,-1 24 3 -1 3.941909 5.947296 11.631623 Rho 0.1882383E+00 |GRAD(Rho)| 0.9001527E-15 GRAD(Rho)x -0.1082508E-15 GRAD(Rho)y 0.8918105E-15 GRAD(Rho)z 0.5683930E-16 Laplacian 0.7680941E+00 (-1/4)Del**2(Rho)) -0.1920235E+00 Diamond 0.2024575E+01 Metallicity 0.5546836E+01 Ellipticity 0.4563108E-02 Gb(Abramov) 0.3055362E+00 Vb(Abramov) -0.4190488E+00 Hb(Abramov) -0.1135126E+00 Ex_ueg -0.7967627E-01 Ec_ueg -0.1093480E-01 Delta_ex -0.8714667E-01 Delta_ec 0.1811896E-01 Delta_et -0.2469296E+00 Pxc 0.7286486E+01 Qxc -0.4809695E+01 3,-1 25 3 -1 5.330788 8.731864 12.589803 Rho 0.1927946E+00 |GRAD(Rho)| 0.2152140E-12 GRAD(Rho)x -0.2062965E-12 GRAD(Rho)y -0.4831517E-13 GRAD(Rho)z 0.3774205E-13 Laplacian 0.7242980E+00 (-1/4)Del**2(Rho)) -0.1810745E+00 Diamond 0.1969661E+01 Metallicity 0.6121446E+01 Ellipticity 0.1506063E-01 Gb(Abramov) 0.3054560E+00 Vb(Abramov) -0.4298374E+00 Hb(Abramov) -0.1243815E+00 Ex_ueg -0.8225802E-01 Ec_ueg -0.1123728E-01 Delta_ex -0.8271342E-01 Delta_ec 0.1703776E-01 Delta_et -0.2328940E+00 Pxc 0.7320098E+01 Qxc -0.4854713E+01 3,-1 26 3 -1 3.491614 1.544509 12.401195 Rho 0.2462915E+00 |GRAD(Rho)| 0.3140548E-14 GRAD(Rho)x 0.2408230E-14 GRAD(Rho)y 0.7243555E-15 GRAD(Rho)z 0.1881165E-14 Laplacian 0.8806904E+00 (-1/4)Del**2(Rho)) -0.2201726E+00 Diamond 0.3224343E+01 Metallicity 0.7571913E+01 Ellipticity 0.1475648E-01 Gb(Abramov) 0.4246364E+00 Vb(Abramov) -0.6291001E+00 Hb(Abramov) -0.2044638E+00 Ex_ueg -0.1140209E+00 Ec_ueg -0.1487511E-01 Delta_ex -0.1071847E+00 Delta_ec 0.1940694E-01 Delta_et -0.2694949E+00 Pxc 0.7665211E+01 Qxc -0.5523010E+01 3,-1 27 3 -1 0.852636 0.847763 11.352369 Rho 0.3300144E+00 |GRAD(Rho)| 0.1297728E-14 GRAD(Rho)x -0.2910837E-15 GRAD(Rho)y 0.1503572E-15 GRAD(Rho)z -0.1255692E-14 Laplacian -0.1759375E+01 (-1/4)Del**2(Rho)) 0.4398437E+00 Diamond 0.6346863E+01 Metallicity -0.6172717E+01 Ellipticity 0.2263022E-02 Gb(Abramov) 0.1592760E+00 Vb(Abramov) -0.7583957E+00 Hb(Abramov) -0.5991197E+00 Ex_ueg -0.1684337E+00 Ec_ueg -0.2088426E-01 Delta_ex 0.1774509E+00 Delta_ec 0.6117664E-01 Delta_et -0.1471447E+01 Pxc 0.8065104E+01 Qxc 0.2900631E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 26 18 23 22 16 17 24 15 19 21 25 20 27 1 1 1 1 2 2 2 2 3 3 3 3 13 6 7 12 13 4 5 8 12 8 9 10 11 14 1.733893 1.732566 1.888799 1.889804 1.743647 1.742169 1.823257 1.921450 2.066983 1.828829 1.827760 1.829549 0.980935 1.733958 1.732626 1.889003 1.891043 1.743704 1.742224 1.823434 1.921673 2.067050 1.828898 1.827862 1.829626 0.981156 21 21 23 23 21 21 23 23 25 23 23 23 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 W W Ta O O O O O O O O O O H 2.4466 2.4353 1.8961 -0.8118 -0.8094 -0.7765 -0.7764 -1.0195 -1.0446 -1.0437 -1.0389 -1.0383 -0.7645 0.3457 2.0891 2.0782 2.1270 1.9677 1.9681 1.9718 1.9719 1.9361 1.9336 1.9338 1.9345 1.9327 1.8877 0.5610 6.1141 6.1214 6.2153 4.8084 4.8053 4.7675 4.7668 5.0546 5.0873 5.0861 5.0807 5.0757 4.8438 0.0934 3.3247 3.3390 2.7331 0.0357 0.0360 0.0372 0.0377 0.0289 0.0237 0.0238 0.0237 0.0298 0.0330 0.0000 14.0256 14.0261 14.0285 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 W W Ta O O O O O O O O O O H 2.446090 2.422756 2.155558 -0.843630 -0.841755 -0.805607 -0.800844 -0.990425 -1.128374 -1.125126 -1.126377 -0.960785 -0.542034 0.140551 1.945900 1.948024 1.803567 -0.725663 -0.722566 -0.671958 -0.683214 -0.747090 -1.053368 -1.048791 -1.051010 -0.713842 -0.710322 0.430332 -0.518918 1.965337 1.833490 -0.742893 -0.703261 -0.066433 -0.051150 -0.797132 -1.052489 -1.059603 -1.058510 -0.051569 -0.155459 0.458591 -47.91920230 -81.23444183 -122.05397160 154.24803556 681.81019811 -416.02696192 -668.94155611 137.17083889 -1147.97269527 -818.98103700 -85.6565 106.7929 -29.5076 -102.8458 -9.4322 -120.6492 Apr15-2024 12:14:35 Nodes: 1 Procs: 1 Apr15-2024 12:14:36 Nodes: 1 Procs: 1 0 Apr15-2024 12:14:36 Nodes: 1 Procs: 1 Apr15-2024 12:14:37 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr15-2024 12:14:39 Nodes: 1 Procs: 1 Apr15-2024 12:14:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr15-2024 12:14:39 Nodes: 1 Procs: 1 Apr15-2024 12:14:40 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr15-2024 12:14:42 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -4.40321022 -4.43007028 -4.43269908 -4.43359893 -4.43370991 -4.43385713 -4.43386437 -4.43390555 -4.43392230 -4.43391465 -4.43392265 -4.43361555 -4.43366893 -4.43378220 -4.43384453 -4.43386884 -4.43388628 -4.43379123 -4.43376654 -4.43386294 -4.43379061 -4.43373198 -4.43378438 -4.43377731 -4.43377304 -4.43379748 -4.43379324 -4.43374918 -4.43377668 GEOMETRY CONVERGED