ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 22:10:56 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.01 0.38 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 22:10:56 Nodes: 1 Procs: 1 Oct30-2023 22:10:56 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 22:10:56 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.02 0.60 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 Oct30-2023 22:10:56 Nodes: 1 Procs: 1 Oct30-2023 22:10:56 Nodes: 1 Procs: 1 0 Oct30-2023 22:10:56 Nodes: 1 Procs: 1 Oct30-2023 22:10:57 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 22:10:57 Hydrogen (TZP) 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 22:10:56 Nodes: 1 Procs: 1 Oct30-2023 22:10:56 Nodes: 1 Procs: 1 0 Oct30-2023 22:10:56 Nodes: 1 Procs: 1 Oct30-2023 22:10:57 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Oct30-2023 22:10:57 Nodes: 1 Procs: 1 Oct30-2023 22:10:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 22:10:59 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) 0.40 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 22:10:56 Nodes: 1 Procs: 1 Oct30-2023 22:10:56 Nodes: 1 Procs: 1 0 Oct30-2023 22:10:56 Nodes: 1 Procs: 1 Oct30-2023 22:10:57 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Oct30-2023 22:10:57 Nodes: 1 Procs: 1 Oct30-2023 22:10:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Oct30-2023 22:10:59 Nodes: 1 Procs: 1 Oct30-2023 22:11:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Oct30-2023 22:11:01 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1254.162360999999 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126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 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 -7.626 -7.602 -7.508 -7.432 -7.355 -7.324 -7.252 -7.227 -7.064 -6.997 -3.218 -3.109 -2.978 -2.755 -2.615 -2.455 -2.383 -2.077 -1.974 -1.850 A A A A A A A A A A A A A A A A A A A A 0.00000000030323 0.00032151523140 0.00023334923996 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 74 74 15 1 -2.911609 2.660815 1.413974 2.792559 1.402062 -0.335707 1.073615 -4.009852 -0.192764 -1.446898 0.140474 1.158894 1.464893 3.953720 -0.644917 -3.615467 2.920451 -1.231595 3.076989 -0.635465 1.830147 -1.082956 -2.270439 -0.193950 0.481642 -2.610801 -2.538629 -0.900202 2.268807 -0.777728 -3.483297 0.242992 -0.343618 0.801164 -0.457281 0.037728 -3.362962 -1.994723 1.692017 -3.749374 -2.426949 -0.987227 2.633386 -1.818144 -0.891062 1.165434 1.872567 -2.459694 0.523228 -0.558011 2.610109 5.011299 -0.395931 -0.173784 0.639179 1.661175 1.272920 0.734974 -2.432410 -0.832877 1.065174 2.274989 -0.767626 -2.790184 -1.499622 0.129842 -2.646706 1.958449 -0.154094 3.297974 -0.355980 0.100856 0.079874 0.217849 1.297084 1.532436 -0.649554 2.555186 1 3 -3 -2.911609 2.660815 1.413974 Rho 0.3193368E+03 3,-3 2 3 -3 2.792559 1.402062 -0.335707 Rho 0.3188679E+03 3,-3 3 3 -3 1.073615 -4.009852 -0.192764 Rho 0.3193638E+03 3,-3 4 3 -3 -1.446898 0.140474 1.158894 Rho 0.3188396E+03 3,-3 5 3 -3 1.464893 3.953720 -0.644917 Rho 0.3193803E+03 3,-3 6 3 -3 -3.615467 2.920451 -1.231595 Rho 0.3193282E+03 3,-3 7 3 -3 3.076989 -0.635465 1.830147 Rho 0.3192247E+03 3,-3 8 3 -3 -1.082956 -2.270439 -0.193950 Rho 0.3187472E+03 3,-3 9 3 -3 0.481642 -2.610801 -2.538629 Rho 0.3193740E+03 3,-3 10 3 -3 -0.900202 2.268807 -0.777728 Rho 0.3187727E+03 3,-3 11 3 -3 -3.483297 0.242992 -0.343618 Rho 0.3188811E+03 3,-3 12 3 -3 0.801164 -0.457281 0.037728 Rho 0.3187878E+03 3,-3 13 3 -3 -3.362962 -1.994723 1.692017 Rho 0.3193499E+03 3,-3 14 3 -3 -3.749374 -2.426949 -0.987227 Rho 0.3193309E+03 3,-3 15 3 -3 2.633386 -1.818144 -0.891062 Rho 0.3189302E+03 3,-3 16 3 -3 1.165434 1.872567 -2.459694 Rho 0.3193443E+03 3,-3 17 3 -3 0.523228 -0.558011 2.610109 Rho 0.3187356E+03 3,-3 18 3 -3 5.011299 -0.395931 -0.173784 Rho 0.3193431E+03 3,-3 19 3 -3 0.639179 1.661175 1.272920 Rho 0.3189004E+03 3,-3 20 3 -3 0.734974 -2.432410 -0.832877 Rho 0.4361415E+07 3,-3 21 3 -3 1.065174 2.274989 -0.767626 Rho 0.4361415E+07 3,-3 22 3 -3 -2.790184 -1.499622 0.129842 Rho 0.4361416E+07 3,-3 23 3 -3 -2.646706 1.958449 -0.154094 Rho 0.4361416E+07 3,-3 24 3 -3 3.297974 -0.355980 0.100856 Rho 0.4361416E+07 3,-3 25 3 -3 0.079874 0.217849 1.297084 Rho 0.2439623E+04 3,-3 26 3 -3 1.532436 -0.649554 2.555186 Rho 0.4182879E+00 3,-3 27 3 +1 -2.349298 0.535730 0.359074 Rho 0.2720155E-01 |GRAD(Rho)| 0.3818934E-16 GRAD(Rho)x -0.3215546E-16 GRAD(Rho)y -0.7005403E-17 GRAD(Rho)z -0.1937464E-16 Laplacian 0.1065960E+00 (-1/4)Del**2(Rho)) -0.2664900E-01 Diamond 0.1438321E-01 Metallicity 0.1590481E+01 Ellipticity -0.2854485E+01 Gb(Abramov) 0.2483012E-01 Vb(Abramov) -0.2301124E-01 Hb(Abramov) 0.1818880E-02 Ex_ueg -0.6041943E-02 Ec_ueg -0.1200185E-02 Delta_ex -0.6657361E-02 Delta_ec 0.1587653E-02 Delta_et -0.1434227E-01 Pxc 0.5034176E+01 Qxc -0.4193208E+01 3,+1 28 3 -1 -2.791093 2.340015 0.695911 Rho 0.2438502E+00 |GRAD(Rho)| 0.4639640E-15 GRAD(Rho)x -0.8181661E-16 GRAD(Rho)y -0.3623404E-15 GRAD(Rho)z -0.2779894E-15 Laplacian 0.8694092E+00 (-1/4)Del**2(Rho)) -0.2173523E+00 Diamond 0.3157085E+01 Metallicity 0.7543872E+01 Ellipticity 0.3944062E-02 Gb(Abramov) 0.4181812E+00 Vb(Abramov) -0.6190100E+00 Hb(Abramov) -0.2008289E+00 Ex_ueg -0.1125164E+00 Ec_ueg -0.1470568E-01 Delta_ex -0.1055988E+00 Delta_ec 0.1932697E-01 Delta_et -0.2688022E+00 Pxc 0.7651225E+01 Qxc -0.5463808E+01 3,-1 29 3 +1 -0.718327 1.272988 0.306365 Rho 0.1326596E-01 |GRAD(Rho)| 0.2484276E-16 GRAD(Rho)x 0.5338108E-17 GRAD(Rho)y 0.1782098E-16 GRAD(Rho)z -0.1646451E-16 Laplacian 0.5503731E-01 (-1/4)Del**2(Rho)) -0.1375933E-01 Diamond 0.2766360E-02 Metallicity 0.9307939E+00 Ellipticity -0.1634332E+01 Gb(Abramov) 0.1130740E-01 Vb(Abramov) -0.8855476E-02 Hb(Abramov) 0.2451926E-02 Ex_ueg -0.2319369E-02 Ec_ueg -0.5183209E-03 Delta_ex -0.2837687E-02 Delta_ec 0.8207039E-03 Delta_et -0.6228890E-02 Pxc 0.4474774E+01 Qxc -0.3457626E+01 3,+1 30 3 -1 -0.230090 -2.332364 -0.491876 Rho 0.1392220E+00 |GRAD(Rho)| 0.8845213E-13 GRAD(Rho)x -0.1655504E-13 GRAD(Rho)y 0.8639211E-13 GRAD(Rho)z 0.9279727E-14 Laplacian 0.5997126E+00 (-1/4)Del**2(Rho)) -0.1499281E+00 Diamond 0.1121323E+01 Metallicity 0.4297173E+01 Ellipticity 0.1979100E-01 Gb(Abramov) 0.2073300E+00 Vb(Abramov) -0.2647318E+00 Hb(Abramov) -0.5740183E-01 Ex_ueg -0.5329200E-01 Ec_ueg -0.7757175E-02 Delta_ex -0.6335093E-01 Delta_ec 0.1569644E-01 Delta_et -0.2071085E+00 Pxc 0.6870027E+01 Qxc -0.4036007E+01 3,-1 31 3 -1 0.597956 -2.530127 -1.758819 Rho 0.2469014E+00 |GRAD(Rho)| 0.3463661E-14 GRAD(Rho)x 0.2965916E-14 GRAD(Rho)y 0.1008687E-14 GRAD(Rho)z 0.1477442E-14 Laplacian 0.8771839E+00 (-1/4)Del**2(Rho)) -0.2192960E+00 Diamond 0.3227754E+01 Metallicity 0.7633584E+01 Ellipticity 0.2470990E-01 Gb(Abramov) 0.4251997E+00 Vb(Abramov) -0.6311034E+00 Hb(Abramov) -0.2059037E+00 Ex_ueg -0.1143975E+00 Ec_ueg -0.1491749E-01 Delta_ex -0.1068613E+00 Delta_ec 0.1937641E-01 Delta_et -0.2693683E+00 Pxc 0.7668681E+01 Qxc -0.5515021E+01 3,-1 32 3 -1 0.751180 -1.407428 -0.356945 Rho 0.8172977E-01 |GRAD(Rho)| 0.2392421E-12 GRAD(Rho)x 0.2185921E-12 GRAD(Rho)y -0.6905322E-13 GRAD(Rho)z -0.6845408E-13 Laplacian 0.3326933E+00 (-1/4)Del**2(Rho)) -0.8317332E-01 Diamond 0.3192086E+00 Metallicity 0.3188132E+01 Ellipticity 0.6044383E-01 Gb(Abramov) 0.9964347E-01 Vb(Abramov) -0.1161136E+00 Hb(Abramov) -0.1647015E-01 Ex_ueg -0.2619543E-01 Ec_ueg -0.4232317E-02 Delta_ex -0.3084115E-01 Delta_ec 0.9485502E-02 Delta_et -0.1127634E+00 Pxc 0.6189381E+01 Qxc -0.3251398E+01 3,-1 33 3 +1 1.379483 0.799106 -0.221697 Rho 0.1763444E-01 |GRAD(Rho)| 0.3569370E-16 GRAD(Rho)x 0.1374306E-16 GRAD(Rho)y 0.2945329E-16 GRAD(Rho)z -0.1475372E-16 Laplacian 0.6360172E-01 (-1/4)Del**2(Rho)) -0.1590043E-01 Diamond 0.4085806E-02 Metallicity 0.1294435E+01 Ellipticity -0.1894932E+01 Gb(Abramov) 0.1403063E-01 Vb(Abramov) -0.1216083E-01 Hb(Abramov) 0.1869798E-02 Ex_ueg -0.3390006E-02 Ec_ueg -0.7255463E-03 Delta_ex -0.3423733E-02 Delta_ec 0.7509639E-03 Delta_et -0.6217238E-02 Pxc 0.4672350E+01 Qxc -0.4559118E+01 3,+1 34 3 -1 -2.002041 1.021333 0.506135 Rho 0.3358781E-01 |GRAD(Rho)| 0.4671240E-13 GRAD(Rho)x -0.2303384E-13 GRAD(Rho)y 0.3515394E-13 GRAD(Rho)z -0.2038851E-13 Laplacian 0.1272954E+00 (-1/4)Del**2(Rho)) -0.3182385E-01 Diamond 0.3640776E-01 Metallicity 0.1892793E+01 Ellipticity 0.1027755E+00 Gb(Abramov) 0.3125523E-01 Vb(Abramov) -0.3068661E-01 Hb(Abramov) 0.5686221E-03 Ex_ueg -0.8003758E-02 Ec_ueg -0.1530112E-02 Delta_ex -0.9408023E-02 Delta_ec 0.3650920E-02 Delta_et -0.3459591E-01 Pxc 0.5230830E+01 Qxc -0.2576891E+01 3,-1 35 3 -1 0.023041 2.263859 -0.756586 Rho 0.1292907E+00 |GRAD(Rho)| 0.3925927E-12 GRAD(Rho)x 0.3916896E-12 GRAD(Rho)y 0.1908989E-13 GRAD(Rho)z -0.1854256E-13 Laplacian 0.5449516E+00 (-1/4)Del**2(Rho)) -0.1362379E+00 Diamond 0.9373234E+00 Metallicity 0.4180235E+01 Ellipticity 0.2069022E-01 Gb(Abramov) 0.1857430E+00 Vb(Abramov) -0.2352481E+00 Hb(Abramov) -0.4950512E-01 Ex_ueg -0.4828454E-01 Ec_ueg -0.7131316E-02 Delta_ex -0.5660830E-01 Delta_ec 0.1462828E-01 Delta_et -0.1909412E+00 Pxc 0.6770776E+01 Qxc -0.3869785E+01 3,-1 36 3 -1 -0.539795 0.180477 1.236788 Rho 0.2124404E+00 |GRAD(Rho)| 0.1113539E-12 GRAD(Rho)x -0.1011309E-12 GRAD(Rho)y -0.6127091E-14 GRAD(Rho)z 0.4620274E-13 Laplacian 0.8206986E+00 (-1/4)Del**2(Rho)) -0.2051746E+00 Diamond 0.2751733E+01 Metallicity 0.6350745E+01 Ellipticity 0.2295096E-01 Gb(Abramov) 0.3539517E+00 Vb(Abramov) -0.5027288E+00 Hb(Abramov) -0.1487771E+00 Ex_ueg -0.9361983E-01 Ec_ueg -0.1255484E-01 Delta_ex -0.9760582E-01 Delta_ec 0.2152224E-01 Delta_et -0.3066611E+00 Pxc 0.7456872E+01 Qxc -0.4535115E+01 3,-1 37 3 +1 1.641693 -0.431157 1.370539 Rho 0.1305820E-01 |GRAD(Rho)| 0.6802302E-17 GRAD(Rho)x 0.1612751E-17 GRAD(Rho)y 0.3930233E-17 GRAD(Rho)z -0.5312591E-17 Laplacian 0.5523203E-01 (-1/4)Del**2(Rho)) -0.1380801E-01 Diamond 0.2387449E-02 Metallicity 0.9034295E+00 Ellipticity -0.1425666E+01 Gb(Abramov) 0.1128443E-01 Vb(Abramov) -0.8760857E-02 Hb(Abramov) 0.2523576E-02 Ex_ueg -0.2271064E-02 Ec_ueg -0.5086369E-03 Delta_ex -0.2751038E-02 Delta_ec 0.6718080E-03 Delta_et -0.5175225E-02 Pxc 0.4465001E+01 Qxc -0.4094977E+01 3,+1 38 3 +1 -0.651605 -0.990839 0.382773 Rho 0.1312340E-01 |GRAD(Rho)| 0.8896971E-15 GRAD(Rho)x 0.8295381E-15 GRAD(Rho)y 0.2501144E-15 GRAD(Rho)z -0.2021641E-15 Laplacian 0.5967329E-01 (-1/4)Del**2(Rho)) -0.1491832E-01 Diamond 0.2898399E-02 Metallicity 0.8431611E+00 Ellipticity -0.1467370E+01 Gb(Abramov) 0.1204197E-01 Vb(Abramov) -0.9165624E-02 Hb(Abramov) 0.2876349E-02 Ex_ueg -0.2286197E-02 Ec_ueg -0.5116744E-03 Delta_ex -0.3053484E-02 Delta_ec 0.8637735E-03 Delta_et -0.6554433E-02 Pxc 0.4468070E+01 Qxc -0.3535051E+01 3,+1 39 3 +1 1.947962 -0.878221 -0.221427 Rho 0.3127385E-01 |GRAD(Rho)| 0.2274748E-16 GRAD(Rho)x 0.1226672E-16 GRAD(Rho)y 0.1427442E-16 GRAD(Rho)z 0.1277561E-16 Laplacian 0.1243505E+00 (-1/4)Del**2(Rho)) -0.3108763E-01 Diamond 0.1846123E-01 Metallicity 0.1720288E+01 Ellipticity -0.2408796E+01 Gb(Abramov) 0.2963836E-01 Vb(Abramov) -0.2818910E-01 Hb(Abramov) 0.1449266E-02 Ex_ueg -0.7277130E-02 Ec_ueg -0.1409499E-02 Delta_ex -0.7917544E-02 Delta_ec 0.1580779E-02 Delta_et -0.1475154E-01 Pxc 0.5162919E+01 Qxc -0.5008633E+01 3,+1 40 3 -1 2.026439 -0.632514 2.274452 Rho 0.4420485E-01 |GRAD(Rho)| 0.5109909E-16 GRAD(Rho)x -0.1657535E-16 GRAD(Rho)y 0.2385914E-17 GRAD(Rho)z 0.4827714E-16 Laplacian 0.1213495E+00 (-1/4)Del**2(Rho)) -0.3033738E-01 Diamond 0.8118046E-01 Metallicity 0.3138279E+01 Ellipticity 0.3571114E-01 Gb(Abramov) 0.3609278E-01 Vb(Abramov) -0.4184818E-01 Hb(Abramov) -0.5755402E-02 Ex_ueg -0.1154370E-01 Ec_ueg -0.2097136E-02 Delta_ex -0.1116555E-01 Delta_ec 0.6262610E-02 Delta_et -0.6441923E-01 Pxc 0.5504505E+01 Qxc -0.1782890E+01 3,-1 41 3 -1 2.008246 -0.402887 0.085938 Rho 0.3794836E-01 |GRAD(Rho)| 0.5101658E-16 GRAD(Rho)x -0.5059116E-16 GRAD(Rho)y -0.5590523E-17 GRAD(Rho)z -0.3460050E-17 Laplacian 0.1478428E+00 (-1/4)Del**2(Rho)) -0.3696070E-01 Diamond 0.4879346E-01 Metallicity 0.1997414E+01 Ellipticity 0.1167505E+00 Gb(Abramov) 0.3694477E-01 Vb(Abramov) -0.3692884E-01 Hb(Abramov) 0.1592897E-04 Ex_ueg -0.9418371E-02 Ec_ueg -0.1760427E-02 Delta_ex -0.1119168E-01 Delta_ec 0.4111467E-02 Delta_et -0.4025877E-01 Pxc 0.5350050E+01 Qxc -0.2722064E+01 3,-1 42 3 -1 -1.875114 -1.897619 -0.046552 Rho 0.1520152E+00 |GRAD(Rho)| 0.3257008E-15 GRAD(Rho)x -0.3229025E-15 GRAD(Rho)y 0.4092863E-16 GRAD(Rho)z 0.1182458E-16 Laplacian 0.6449839E+00 (-1/4)Del**2(Rho)) -0.1612460E+00 Diamond 0.1333438E+01 Metallicity 0.4626039E+01 Ellipticity 0.1304662E-01 Gb(Abramov) 0.2318190E+00 Vb(Abramov) -0.3023920E+00 Hb(Abramov) -0.7057303E-01 Ex_ueg -0.5991943E-01 Ec_ueg -0.8572640E-02 Delta_ex -0.6954445E-01 Delta_ec 0.1640235E-01 Delta_et -0.2189661E+00 Pxc 0.6989613E+01 Qxc -0.4239909E+01 3,-1 43 3 -1 0.364834 -0.066752 0.793397 Rho 0.1836827E+00 |GRAD(Rho)| 0.8352718E-13 GRAD(Rho)x -0.3419322E-13 GRAD(Rho)y 0.4547317E-13 GRAD(Rho)z 0.6115394E-13 Laplacian 0.5561329E+00 (-1/4)Del**2(Rho)) -0.1390332E+00 Diamond 0.1579562E+01 Metallicity 0.7354418E+01 Ellipticity 0.2715458E-01 Gb(Abramov) 0.2631069E+00 Vb(Abramov) -0.3871806E+00 Hb(Abramov) -0.1240737E+00 Ex_ueg -0.7711568E-01 Ec_ueg -0.1063354E-01 Delta_ex -0.6389505E-01 Delta_ec 0.1532572E-01 Delta_et -0.2149830E+00 Pxc 0.7252116E+01 Qxc -0.4169138E+01 3,-1 44 3 -1 0.274172 -0.094686 1.820517 Rho 0.1928989E+00 |GRAD(Rho)| 0.4637279E-15 GRAD(Rho)x 0.1275241E-15 GRAD(Rho)y -0.3236179E-15 GRAD(Rho)z 0.3066801E-15 Laplacian 0.5673071E+00 (-1/4)Del**2(Rho)) -0.1418268E+00 Diamond 0.1782412E+01 Metallicity 0.7822479E+01 Ellipticity 0.9892789E-01 Gb(Abramov) 0.2794574E+00 Vb(Abramov) -0.4170879E+00 Hb(Abramov) -0.1376306E+00 Ex_ueg -0.8231734E-01 Ec_ueg -0.1124422E-01 Delta_ex -0.6649434E-01 Delta_ec 0.1637819E-01 Delta_et -0.2339498E+00 Pxc 0.7320859E+01 Qxc -0.4059933E+01 3,-1 45 3 -1 4.225597 -0.377803 -0.046682 Rho 0.2449610E+00 |GRAD(Rho)| 0.3803390E-14 GRAD(Rho)x -0.2724708E-14 GRAD(Rho)y 0.1344509E-14 GRAD(Rho)z -0.2287802E-14 Laplacian 0.8918496E+00 (-1/4)Del**2(Rho)) -0.2229624E+00 Diamond 0.3217281E+01 Metallicity 0.7409972E+01 Ellipticity 0.1160863E-01 Gb(Abramov) 0.4239991E+00 Vb(Abramov) -0.6250359E+00 Hb(Abramov) -0.2010367E+00 Ex_ueg -0.1132003E+00 Ec_ueg -0.1478273E-01 Delta_ex -0.1082509E+00 Delta_ec 0.1943783E-01 Delta_et -0.2687668E+00 Pxc 0.7657608E+01 Qxc -0.5569081E+01 3,-1 46 3 -1 -3.309624 -2.000947 -0.474379 Rho 0.2420430E+00 |GRAD(Rho)| 0.1921947E-15 GRAD(Rho)x -0.1727134E-15 GRAD(Rho)y 0.4325967E-16 GRAD(Rho)z -0.7237050E-16 Laplacian 0.8995420E+00 (-1/4)Del**2(Rho)) -0.2248855E+00 Diamond 0.3190065E+01 Metallicity 0.7201326E+01 Ellipticity 0.2147638E-01 Gb(Abramov) 0.4198360E+00 Vb(Abramov) -0.6147865E+00 Hb(Abramov) -0.1949505E+00 Ex_ueg -0.1114059E+00 Ec_ueg -0.1458045E-01 Delta_ex -0.1087977E+00 Delta_ec 0.1959629E-01 Delta_et -0.2705125E+00 Pxc 0.7640774E+01 Qxc -0.5551955E+01 3,-1 47 3 -1 -1.708818 2.119661 -0.474550 Rho 0.1602720E+00 |GRAD(Rho)| 0.9780639E-16 GRAD(Rho)x -0.5038830E-16 GRAD(Rho)y 0.7541981E-16 GRAD(Rho)z 0.3659182E-16 Laplacian 0.6797536E+00 (-1/4)Del**2(Rho)) -0.1699384E+00 Diamond 0.1485710E+01 Metallicity 0.4793923E+01 Ellipticity 0.2159952E-01 Gb(Abramov) 0.2490709E+00 Vb(Abramov) -0.3282033E+00 Hb(Abramov) -0.7913247E-01 Ex_ueg -0.6429767E-01 Ec_ueg -0.9104279E-02 Delta_ex -0.7414918E-01 Delta_ec 0.1686708E-01 Delta_et -0.2262829E+00 Pxc 0.7062357E+01 Qxc -0.4396089E+01 3,-1 48 3 -1 2.928124 -1.132274 -0.422563 Rho 0.1635668E+00 |GRAD(Rho)| 0.2614430E-12 GRAD(Rho)x 0.9520561E-13 GRAD(Rho)y 0.1976023E-12 GRAD(Rho)z 0.1422732E-12 Laplacian 0.6321289E+00 (-1/4)Del**2(Rho)) -0.1580322E+00 Diamond 0.1428355E+01 Metallicity 0.5332935E+01 Ellipticity 0.5183077E-01 Gb(Abramov) 0.2458174E+00 Vb(Abramov) -0.3336026E+00 Hb(Abramov) -0.8778519E-01 Ex_ueg -0.6606611E-01 Ec_ueg -0.9317569E-02 Delta_ex -0.6941526E-01 Delta_ec 0.1580313E-01 Delta_et -0.2130674E+00 Pxc 0.7090488E+01 Qxc -0.4392501E+01 3,-1 49 3 -1 3.174643 -0.506782 1.035068 Rho 0.2264177E+00 |GRAD(Rho)| 0.2014457E-15 GRAD(Rho)x -0.2953096E-16 GRAD(Rho)y 0.2267338E-16 GRAD(Rho)z 0.1979753E-15 Laplacian 0.8246343E+00 (-1/4)Del**2(Rho)) -0.2061586E+00 Diamond 0.2724129E+01 Metallicity 0.7028602E+01 Ellipticity 0.2149970E-01 Gb(Abramov) 0.3789401E+00 Vb(Abramov) -0.5517217E+00 Hb(Abramov) -0.1727816E+00 Ex_ueg -0.1019214E+00 Ec_ueg -0.1350526E-01 Delta_ex -0.9816231E-01 Delta_ec 0.1858220E-01 Delta_et -0.2569849E+00 Pxc 0.7546794E+01 Qxc -0.5282600E+01 3,-1 50 3 -1 -2.061548 -0.660785 0.652847 Rho 0.5045993E-01 |GRAD(Rho)| 0.2097690E-15 GRAD(Rho)x 0.7933861E-16 GRAD(Rho)y 0.1734203E-15 GRAD(Rho)z 0.8737187E-16 Laplacian 0.2046556E+00 (-1/4)Del**2(Rho)) -0.5116389E-01 Diamond 0.1059081E+00 Metallicity 0.2320068E+01 Ellipticity 0.1366979E-01 Gb(Abramov) 0.5389321E-01 Vb(Abramov) -0.5662253E-01 Hb(Abramov) -0.2729319E-02 Ex_ueg -0.1377148E-01 Ec_ueg -0.2440313E-02 Delta_ex -0.1692135E-01 Delta_ec 0.6163119E-02 Delta_et -0.6516349E-01 Pxc 0.5643325E+01 Qxc -0.2745583E+01 3,-1 51 3 -1 0.919119 -3.287581 -0.485155 Rho 0.2455253E+00 |GRAD(Rho)| 0.1058712E-13 GRAD(Rho)x -0.8824105E-14 GRAD(Rho)y 0.5842007E-14 GRAD(Rho)z 0.3055282E-15 Laplacian 0.8852835E+00 (-1/4)Del**2(Rho)) -0.2213209E+00 Diamond 0.3228231E+01 Metallicity 0.7493613E+01 Ellipticity 0.3104497E-01 Gb(Abramov) 0.4239627E+00 Vb(Abramov) -0.6266046E+00 Hb(Abramov) -0.2026419E+00 Ex_ueg -0.1135482E+00 Ec_ueg -0.1482190E-01 Delta_ex -0.1076518E+00 Delta_ec 0.1951904E-01 Delta_et -0.2709933E+00 Pxc 0.7660838E+01 Qxc -0.5515222E+01 3,-1 52 3 -1 1.732279 -2.087102 -0.845719 Rho 0.1245015E+00 |GRAD(Rho)| 0.7989143E-16 GRAD(Rho)x 0.6224676E-16 GRAD(Rho)y -0.4626833E-16 GRAD(Rho)z -0.1916306E-16 Laplacian 0.4844447E+00 (-1/4)Del**2(Rho)) -0.1211112E+00 Diamond 0.7950144E+00 Metallicity 0.4415633E+01 Ellipticity 0.4482550E-01 Gb(Abramov) 0.1698712E+00 Vb(Abramov) -0.2186312E+00 Hb(Abramov) -0.4876003E-01 Ex_ueg -0.4591462E-01 Ec_ueg -0.6831829E-02 Delta_ex -0.4985430E-01 Delta_ec 0.1309078E-01 Delta_et -0.1697289E+00 Pxc 0.6720692E+01 Qxc -0.3808353E+01 3,-1 53 3 -1 -3.171860 2.480072 -0.736118 Rho 0.2427091E+00 |GRAD(Rho)| 0.9833023E-15 GRAD(Rho)x 0.4762900E-15 GRAD(Rho)y -0.7447927E-15 GRAD(Rho)z 0.4304825E-15 Laplacian 0.8824833E+00 (-1/4)Del**2(Rho)) -0.2206208E+00 Diamond 0.3153810E+01 Metallicity 0.7374232E+01 Ellipticity 0.1843566E-01 Gb(Abramov) 0.4182321E+00 Vb(Abramov) -0.6158433E+00 Hb(Abramov) -0.1976113E+00 Ex_ueg -0.1118149E+00 Ec_ueg -0.1462659E-01 Delta_ex -0.1068841E+00 Delta_ec 0.1933869E-01 Delta_et -0.2675640E+00 Pxc 0.7644636E+01 Qxc -0.5526956E+01 3,-1 54 3 -1 -3.078056 1.037984 -0.243131 Rho 0.1498657E+00 |GRAD(Rho)| 0.5092135E-13 GRAD(Rho)x -0.1560644E-13 GRAD(Rho)y 0.4103204E-13 GRAD(Rho)z -0.2580301E-13 Laplacian 0.5938222E+00 (-1/4)Del**2(Rho)) -0.1484556E+00 Diamond 0.1209958E+01 Metallicity 0.4906750E+01 Ellipticity 0.3513024E-01 Gb(Abramov) 0.2203761E+00 Vb(Abramov) -0.2922966E+00 Hb(Abramov) -0.7192052E-01 Ex_ueg -0.5879244E-01 Ec_ueg -0.8434919E-02 Delta_ex -0.6383537E-01 Delta_ec 0.1521015E-01 Delta_et -0.2027747E+00 Pxc 0.6970125E+01 Qxc -0.4196894E+01 3,-1 55 3 -1 0.306370 0.802821 1.282136 Rho 0.2083356E+00 |GRAD(Rho)| 0.8627962E-15 GRAD(Rho)x -0.4632268E-15 GRAD(Rho)y -0.7257595E-15 GRAD(Rho)z -0.5577925E-16 Laplacian 0.7568310E+00 (-1/4)Del**2(Rho)) -0.1892077E+00 Diamond 0.2461169E+01 Metallicity 0.6666329E+01 Ellipticity 0.4707231E-01 Gb(Abramov) 0.3363587E+00 Vb(Abramov) -0.4835096E+00 Hb(Abramov) -0.1471509E+00 Ex_ueg -0.9121573E-01 Ec_ueg -0.1227777E-01 Delta_ex -0.8945720E-01 Delta_ec 0.1974685E-01 Delta_et -0.2800959E+00 Pxc 0.7429338E+01 Qxc -0.4530202E+01 3,-1 56 3 -1 1.967047 1.793762 -0.527810 Rho 0.1261841E+00 |GRAD(Rho)| 0.1733168E-15 GRAD(Rho)x 0.6605502E-16 GRAD(Rho)y 0.1600960E-15 GRAD(Rho)z -0.6688172E-17 Laplacian 0.5085392E+00 (-1/4)Del**2(Rho)) -0.1271348E+00 Diamond 0.8478011E+00 Metallicity 0.4301599E+01 Ellipticity 0.1333930E-01 Gb(Abramov) 0.1759037E+00 Vb(Abramov) -0.2246726E+00 Hb(Abramov) -0.4876889E-01 Ex_ueg -0.4674387E-01 Ec_ueg -0.6936875E-02 Delta_ex -0.5249786E-01 Delta_ec 0.1369128E-01 Delta_et -0.1779108E+00 Pxc 0.6738462E+01 Qxc -0.3834402E+01 3,-1 57 3 -1 1.282448 3.186044 -0.703246 Rho 0.2490297E+00 |GRAD(Rho)| 0.8458581E-15 GRAD(Rho)x -0.1719274E-15 GRAD(Rho)y -0.8261621E-15 GRAD(Rho)z -0.5807936E-16 Laplacian 0.8817615E+00 (-1/4)Del**2(Rho)) -0.2204404E+00 Diamond 0.3276630E+01 Metallicity 0.7703367E+01 Ellipticity 0.1531802E-01 Gb(Abramov) 0.4299824E+00 Vb(Abramov) -0.6395245E+00 Hb(Abramov) -0.2095421E+00 Ex_ueg -0.1157142E+00 Ec_ueg -0.1506554E-01 Delta_ex -0.1076522E+00 Delta_ec 0.1941235E-01 Delta_et -0.2698657E+00 Pxc 0.7680718E+01 Qxc -0.5545550E+01 3,-1 58 3 -1 1.310459 -0.626847 2.563464 Rho 0.3003442E+00 |GRAD(Rho)| 0.3598631E-13 GRAD(Rho)x -0.7986781E-14 GRAD(Rho)y 0.1948644E-13 GRAD(Rho)z 0.2918056E-13 Laplacian -0.1529870E+01 (-1/4)Del**2(Rho)) 0.3824674E+00 Diamond 0.5079315E+01 Metallicity -0.6067235E+01 Ellipticity 0.7926795E-02 Gb(Abramov) 0.1317750E+00 Vb(Abramov) -0.6460175E+00 Hb(Abramov) -0.5142425E+00 Ex_ueg -0.1485516E+00 Ec_ueg -0.1871034E-01 Delta_ex 0.1481026E+00 Delta_ec 0.5426622E-01 Delta_et -0.1251878E+01 Pxc 0.7939548E+01 Qxc 0.2729186E+01 3,-1 59 3 -1 0.832087 1.926100 0.289283 Rho 0.8209108E-01 |GRAD(Rho)| 0.1263907E-13 GRAD(Rho)x 0.2868693E-14 GRAD(Rho)y 0.5373391E-14 GRAD(Rho)z -0.1107444E-13 Laplacian 0.3172358E+00 (-1/4)Del**2(Rho)) -0.7930896E-01 Diamond 0.3029305E+00 Metallicity 0.3368146E+01 Ellipticity 0.7758435E-02 Gb(Abramov) 0.9739333E-01 Vb(Abramov) -0.1154777E+00 Hb(Abramov) -0.1808437E-01 Ex_ueg -0.2634994E-01 Ec_ueg -0.4253640E-02 Delta_ex -0.2936931E-01 Delta_ec 0.8914165E-02 Delta_et -0.1059664E+00 Pxc 0.6194681E+01 Qxc -0.3294679E+01 3,-1 60 3 -1 1.118482 2.054028 -1.683022 Rho 0.2413618E+00 |GRAD(Rho)| 0.1397607E-15 GRAD(Rho)x 0.9078838E-16 GRAD(Rho)y 0.1050050E-15 GRAD(Rho)z 0.1626303E-16 Laplacian 0.8953695E+00 (-1/4)Del**2(Rho)) -0.2238424E+00 Diamond 0.3172909E+01 Metallicity 0.7200983E+01 Ellipticity 0.3105535E-01 Gb(Abramov) 0.4178758E+00 Vb(Abramov) -0.6119092E+00 Hb(Abramov) -0.1940334E+00 Ex_ueg -0.1109881E+00 Ec_ueg -0.1453330E-01 Delta_ex -0.1082575E+00 Delta_ec 0.1960104E-01 Delta_et -0.2709137E+00 Pxc 0.7636813E+01 Qxc -0.5523051E+01 3,-1 61 3 -1 -3.141900 -0.564405 -0.111809 Rho 0.1439258E+00 |GRAD(Rho)| 0.4172387E-09 GRAD(Rho)x 0.1429159E-09 GRAD(Rho)y -0.3795600E-09 GRAD(Rho)z 0.9796643E-10 Laplacian 0.5685140E+00 (-1/4)Del**2(Rho)) -0.1421285E+00 Diamond 0.1109329E+01 Metallicity 0.4791115E+01 Ellipticity 0.4017796E-01 Gb(Abramov) 0.2082447E+00 Vb(Abramov) -0.2743608E+00 Hb(Abramov) -0.6611616E-01 Ex_ueg -0.5570618E-01 Ec_ueg -0.8055820E-02 Delta_ex -0.6057477E-01 Delta_ec 0.1481759E-01 Delta_et -0.1966240E+00 Pxc 0.6915023E+01 Qxc -0.4088030E+01 3,-1 62 3 -1 3.012011 0.577483 -0.133269 Rho 0.1637432E+00 |GRAD(Rho)| 0.2732597E-15 GRAD(Rho)x -0.1093553E-15 GRAD(Rho)y 0.2296340E-15 GRAD(Rho)z -0.9990245E-16 Laplacian 0.6587331E+00 (-1/4)Del**2(Rho)) -0.1646833E+00 Diamond 0.1477918E+01 Metallicity 0.5126753E+01 Ellipticity 0.4512714E-01 Gb(Abramov) 0.2505039E+00 Vb(Abramov) -0.3363246E+00 Hb(Abramov) -0.8582065E-01 Ex_ueg -0.6616110E-01 Ec_ueg -0.9329003E-02 Delta_ex -0.7224547E-01 Delta_ec 0.1626626E-01 Delta_et -0.2188284E+00 Pxc 0.7091979E+01 Qxc -0.4441431E+01 3,-1 63 3 -1 -3.102098 -1.769080 0.976747 Rho 0.2455572E+00 |GRAD(Rho)| 0.6003794E-15 GRAD(Rho)x 0.2584738E-15 GRAD(Rho)y 0.2413434E-15 GRAD(Rho)z -0.4851805E-15 Laplacian 0.8648674E+00 (-1/4)Del**2(Rho)) -0.2162169E+00 Diamond 0.3168954E+01 Metallicity 0.7672169E+01 Ellipticity 0.3659865E-02 Gb(Abramov) 0.4206199E+00 Vb(Abramov) -0.6250230E+00 Hb(Abramov) -0.2044031E+00 Ex_ueg -0.1135678E+00 Ec_ueg -0.1482411E-01 Delta_ex -0.1052486E+00 Delta_ec 0.1920346E-01 Delta_et -0.2672251E+00 Pxc 0.7661020E+01 Qxc -0.5480708E+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 28 51 30 31 32 52 56 62 57 35 60 59 50 34 36 42 61 63 46 53 47 54 49 40 41 48 45 43 44 55 58 1 2 2 2 2 2 3 3 4 4 4 4 6 6 6 8 8 8 8 9 10 10 11 11 12 12 12 15 15 15 23 10 5 13 14 18 21 4 12 7 16 22 25 8 10 15 13 17 19 20 10 16 17 12 26 18 21 24 18 23 25 26 1.738485 1.735727 1.933736 1.733664 2.159506 1.996165 1.983031 1.880623 1.730020 1.965412 1.742151 2.173031 2.356540 2.543327 1.534965 1.900954 1.934236 1.735970 1.740064 1.739239 1.880297 1.917967 1.765614 1.706319 2.499661 1.887724 1.735658 1.600637 1.588256 1.548094 1.014838 1.738536 1.735739 1.934001 1.733706 2.160792 1.997212 1.983883 1.881040 1.730115 1.965864 1.742176 2.174447 2.358236 2.544705 1.535125 1.901248 1.934894 1.736053 1.740077 1.739277 1.880618 1.918546 1.765702 1.717280 2.500358 1.888141 1.735678 1.601003 1.588725 1.548201 1.015041 21 21 23 21 25 23 23 23 21 23 21 25 27 29 19 23 23 23 21 22 23 23 23 23 29 23 21 21 20 20 19 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 O W O W O O O W O W O W O O P O O O O O O O O O O H -0.7871 2.3910 -0.9911 2.3465 -0.7532 -0.9615 -0.7506 2.4085 -0.7799 2.4129 -0.8467 2.4355 -1.0103 -0.7536 2.0458 -1.0055 -1.0120 -1.0518 -0.7714 -0.7694 -0.9875 -0.7542 -0.7026 -0.7742 -0.8956 0.3182 1.9690 2.1114 1.9374 2.1340 1.9703 1.8996 1.9716 2.1032 1.9675 2.0973 1.9640 2.0878 1.9242 1.9705 2.5847 1.9259 1.9397 1.8951 1.9693 1.9658 1.9421 1.9669 1.8683 1.9687 1.9113 0.5325 4.7818 6.1125 5.0207 6.1246 4.7460 5.0225 4.7414 6.1035 4.7763 6.1101 4.8471 6.1111 5.0559 4.7457 7.5462 5.0491 5.0378 5.1159 4.7655 4.7677 5.0109 4.7515 4.7900 4.7689 4.9415 0.1493 0.0362 3.3588 0.0330 3.3682 0.0369 0.0393 0.0377 3.3580 0.0361 3.3531 0.0357 3.3389 0.0303 0.0374 0.8233 0.0305 0.0344 0.0408 0.0366 0.0359 0.0346 0.0358 0.0443 0.0366 0.0428 0.0000 0.0000 14.0263 0.0000 14.0267 0.0000 0.0000 0.0000 14.0268 0.0000 14.0265 0.0000 14.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 O W O W O O O W O W O W O O P O O O O O O O O O O H -0.820242 2.447570 -0.948611 2.458356 -0.796663 -0.980609 -0.781761 2.451909 -0.817937 2.438490 -0.790801 2.430811 -0.976032 -0.792595 2.011198 -0.975614 -0.947181 -1.032229 -0.806078 -0.812068 -0.939678 -0.808928 -0.551092 -0.809072 -0.933912 0.082770 -0.702844 1.930942 -0.748691 1.946908 -0.681729 -0.776642 -0.646718 1.940082 -0.703711 1.932264 -0.682219 1.917009 -0.725191 -0.665273 1.583591 -0.733198 -0.742922 -0.814552 -0.685931 -0.703746 -0.756653 -0.707115 -0.625570 -0.685116 -0.788688 0.325714 -0.706786 2.055846 -0.814327 2.047008 -0.694324 -0.842525 -0.641033 2.070438 -0.705921 2.047150 -0.762470 1.987740 -0.867185 -0.669354 1.681866 -0.852443 -0.814628 -0.831684 -0.686952 -0.706660 -0.813807 -0.716780 -0.706400 -0.665824 -0.829334 0.438389 3.28023357 -0.31653849 2.44763571 4.10500298 -29.38207023 3.43432214 7.07610775 -11.57704940 -0.21509545 40.95911963 -189.4288 193.7785 -27.7833 -190.2527 -5.8673 -219.5535 Oct30-2023 22:10:56 Nodes: 1 Procs: 1 Oct30-2023 22:10:56 Nodes: 1 Procs: 1 0 Oct30-2023 22:10:56 Nodes: 1 Procs: 1 Oct30-2023 22:10:57 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Oct30-2023 22:10:57 Nodes: 1 Procs: 1 Oct30-2023 22:10:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Oct30-2023 22:10:59 Nodes: 1 Procs: 1 Oct30-2023 22:11:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Oct30-2023 22:11:01 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -8.06749337 -8.06813727 -8.06835053 -8.06839758 -8.06844693 -8.06845997 -8.06849570 -8.06850268 -8.06850097 -8.06851042 -8.06851624 -8.06849466 -8.06846657 -8.06844615 -8.06844239 GEOMETRY CONVERGED