ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 11:04:02 Oxygen (TZP, 1s frozen) 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 Mar05-2024 11:04:02 Nodes: 1 Procs: 1 Mar05-2024 11:04:02 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 11:04:03 Oxygen (TZP, 1s frozen) 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) 1.33 0.04 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 Mar05-2024 11:04:02 Nodes: 1 Procs: 1 Mar05-2024 11:04:02 Nodes: 1 Procs: 1 0 Mar05-2024 11:04:03 Nodes: 1 Procs: 1 Mar05-2024 11:04:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 11:04:06 Oxygen (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 479.6758 AuxInfo=1/0/N:2;3;4;5;6;7;8;1;9/rA:9nWO1O1OO1O1O1O1W/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.0991,3.0624,-.5691;-2.1299,4.433,-.1513;-1.7577,2.259,-1.9997;.7042,3.6381,-.944;2.3304,5.6968,-2.4362;3.4117,4.5692,-.0192;1.2414,6.4539,.1183;-1.0868,1.9199,.7803;1.9316,5.1224,-.8124;/R:/0/N:2,3,8,5,6,7,4,1,9/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 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 11:04:04 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar05-2024 11:04:02 1 1 Oxygen TZP 1s 1 1 -3.08323000 0.01456009 0.00100000 F 0.00525515 0.00066667 F 0.01456009 0.00525515 0.01611854 0.01000000 F 0.00536607 0.00666667 T Cartesian 479.6758 AuxInfo=1/0/N:2;3;4;5;6;7;8;1;9/rA:9nWO1O1OO1O1O1O1W/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.0981,3.0635,-.5703;-2.1461,4.4255,-.1529;-1.7597,2.2527,-1.9994;.701,3.6428,-.9412;2.3334,5.7017,-2.4363;3.4204,4.5717,-.0219;1.2541,6.4597,.1198;-1.0922,1.9183,.7812;1.9327,5.1185,-.8124;/R:/0/N:2,3,8,5,6,7,4,1,9/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 2 2 -3.08342011 0.00278083 0.00100000 F 0.00104783 0.00066667 F 0.00278083 0.00104783 0.01048150 0.01000000 F 0.00382668 0.00666667 T Cartesian 479.6758 AuxInfo=1/0/N:2;3;4;5;6;7;8;1;9/rA:9nWO1O1OO1O1O1O1W/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.0991,3.0642,-.5704;-2.1565,4.4195,-.1546;-1.7557,2.2499,-1.9998;.6962,3.6504,-.9369;2.3332,5.7013,-2.4362;3.4227,4.5693,-.0251;1.2633,6.4629,.1209;-1.0922,1.9187,.7807;1.9339,5.1182,-.8121;/R:/0/N:2,3,8,5,6,7,4,1,9/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 3 3 -3.08346533 0.00170539 0.00100000 F 0.00054730 0.00066667 T 0.00170539 0.00054730 0.02322951 0.01000000 F 0.00930762 0.00666667 F Cartesian 479.6758 AuxInfo=1/0/N:2;3;4;5;6;7;8;1;9/rA:9nWO1O1OO1O1O1O1W/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.104,3.0642,-.5696;-2.1798,4.4064,-.1579;-1.7443,2.2437,-2.0026;.6836,3.6704,-.9256;2.3329,5.6986,-2.4381;3.426,4.5601,-.032;1.2846,6.4727,.1236;-1.0908,1.9176,.78;1.9376,5.1208,-.8113;/R:/0/N:2,3,8,5,6,7,4,1,9/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 4 4 -3.08354002 0.00183526 0.00100000 F 0.00065114 0.00066667 T 0.00183526 0.00065114 0.02537227 0.01000000 F 0.01091964 0.00666667 F Cartesian 479.6758 AuxInfo=1/0/N:2;3;4;5;6;7;8;1;9/rA:9nWO1O1OO1O1O1O1W/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.1111,3.0624,-.5679;-2.2051,4.3903,-.1575;-1.7328,2.2388,-2.0073;.669,3.6936,-.9124;2.336,5.6936,-2.4417;3.4272,4.5491,-.037;1.3093,6.4886,.1232;-1.0891,1.9117,.778;1.9423,5.1265,-.8108;/R:/0/N:2,3,8,5,6,7,4,1,9/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 5 5 -3.08362813 0.00126520 0.00100000 F 0.00044593 0.00066667 T 0.00126520 0.00044593 0.01634315 0.01000000 F 0.00780622 0.00666667 F Cartesian 479.6758 AuxInfo=1/0/N:2;3;4;5;6;7;8;1;9/rA:9nWO1O1OO1O1O1O1W/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.1158,3.0608,-.5666;-2.2215,4.3779,-.1524;-1.7271,2.2386,-2.0112;.6589,3.7097,-.9039;2.3414,5.6873,-2.4447;3.4259,4.5429,-.0369;1.3256,6.5023,.1187;-1.0868,1.9043,.7743;1.9452,5.1309,-.8107;/R:/0/N:2,3,8,5,6,7,4,1,9/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 6 6 -3.08368425 0.00086118 0.00100000 T 0.00029269 0.00066667 T 0.00086118 0.00029269 0.01953245 0.01000000 F 0.01037505 0.00666667 F Cartesian 479.6758 AuxInfo=1/0/N:2;3;4;5;6;7;8;1;9/rA:9nWO1O1OO1O1O1O1W/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.1202,3.0582,-.5642;-2.2345,4.3635,-.1354;-1.7272,2.2473,-2.0171;.6492,3.725,-.896;2.3545,5.6737,-2.4494;3.4201,4.5411,-.0275;1.3383,6.5218,.1034;-1.0822,1.8878,.7644;1.9477,5.1361,-.8117;/R:/0/N:2,3,8,5,6,7,4,1,9/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 7 7 CONVERGED -3.08375387 0.00025488 0.00100000 T 0.00009460 0.00066667 T 0.00025488 0.00009460 0.00959956 0.01000000 T 0.00506388 0.00666667 T NOSYM -2 W O O O O O O O W 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 183.95093200 1.000000 298.150000 939.8371 7084.5809 7090.7156 1 NOSYM 298.15 44.393 32.224 26.822 103.439 0.889 0.889 16.841 18.619 2.981 2.981 25.057 31.019 365.40 50.98 439.42 0.550159 -36.778 12.430 24.273 152.990 156.029 156.837 250.038 271.276 271.938 304.765 305.653 306.186 307.223 358.333 770.579 838.804 839.332 842.894 843.631 924.945 936.511 W O O O O O O O W -0.000 -0.006 0.013 0.049 0.046 -0.019 0.198 0.263 -0.221 0.150 -0.162 0.512 -0.342 -0.199 -0.142 0.207 0.260 -0.168 0.033 0.074 -0.086 -0.370 -0.198 -0.146 0.007 -0.001 0.010 0.037 0.025 -0.016 0.096 0.197 -0.383 0.089 -0.252 0.117 0.115 -0.174 -0.033 -0.326 0.294 0.048 0.147 -0.008 -0.300 -0.053 -0.262 0.342 -0.141 0.313 0.242 -0.030 -0.035 0.014 -0.087 -0.042 0.005 -0.422 -0.263 -0.189 0.250 -0.243 -0.023 -0.201 0.319 0.177 -0.073 0.030 -0.042 0.086 -0.234 -0.237 0.478 0.152 0.135 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0.289 -0.025 -0.028 -0.002 0.015 0.004 -0.003 -0.249 0.291 0.096 -0.133 -0.173 -0.306 0.360 0.243 -0.029 -0.081 -0.108 0.320 -0.290 0.114 -0.154 0.127 -0.287 -0.190 0.005 -0.245 0.278 0.008 0.010 0.001 -36.777992 12.429672 24.273394 152.989598 156.029067 156.836549 250.038261 271.275895 271.937780 304.764801 305.652555 306.186392 307.223480 358.332901 770.579204 838.804020 839.331731 842.894422 843.631464 924.944649 936.511350 732.324478 0.000000 629.135285 28.953509 34.822932 254.000065 505.661024 154.048682 965.996026 34.870685 220.854633 47.431975 166.618406 292.737393 9181.925232 2625.180083 2099.347234 794.657833 3775.181663 36.197690 3.938045 -6.751024 0.000000 3.827830 1.110302 1.361912 9.985255 31.691589 10.474837 65.845024 2.663811 16.920477 3.640283 12.830851 26.293170 1773.491480 551.947377 441.668056 167.892547 798.304714 8.392178 0.924425 -36.778 -24.736 -0.024 0.024 -0.081 7.515 -0.00038665 16.698545 1.000000 298.150000 939.8371 7084.5809 7090.7156 1 NOSYM 298.15 44.393 32.224 26.822 103.439 0.889 0.889 16.841 18.619 2.981 2.981 25.057 31.019 479.6758 AuxInfo=1/0/N:2;3;4;5;6;7;8;1;9/rA:9nWO1O1OO1O1O1O1W/rB:s1;s1;s1;;;;s1;s4s5s6s7;/rC:-1.1202,3.0582,-.5642;-2.2345,4.3635,-.1354;-1.7272,2.2473,-2.0171;.6492,3.725,-.896;2.3545,5.6737,-2.4494;3.4201,4.5411,-.0275;1.3383,6.5218,.1034;-1.0822,1.8878,.7644;1.9477,5.1361,-.8117;/R:/0/N:2,3,8,5,6,7,4,1,9/E:(1,2,3,4,5,6)(8,9)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 -7.528 -7.255 -7.207 -7.097 -6.516 -6.496 -6.458 -6.413 -6.129 -6.125 -1.521 -1.465 -1.033 -0.719 -0.533 -0.163 0.340 0.606 0.791 0.871 A A A A A A A A A A A A A A A A A A A A 0.00000000011235 0.00007541849344 0.00009101852952 1 2 3 4 5 6 7 8 9 74 74 8 8 8 8 8 8 8 -1.120237 3.058216 -0.564205 1.947743 5.136103 -0.811655 -2.234454 4.363472 -0.135371 -1.727171 2.247311 -2.017065 0.649155 3.724980 -0.895988 2.354486 5.673737 -2.449394 3.420132 4.541108 -0.027546 1.338284 6.521799 0.103400 -1.082198 1.887797 0.764392 1 3 -3 -1.120237 3.058216 -0.564205 Rho 0.4361417E+07 3,-3 2 3 -3 1.947743 5.136103 -0.811655 Rho 0.4361417E+07 3,-3 3 3 -3 -2.234454 4.363472 -0.135371 Rho 0.3192015E+03 3,-3 4 3 -3 -1.727171 2.247311 -2.017065 Rho 0.3191946E+03 3,-3 5 3 -3 0.649155 3.724980 -0.895988 Rho 0.3187161E+03 3,-3 6 3 -3 2.354486 5.673737 -2.449394 Rho 0.3191944E+03 3,-3 7 3 -3 3.420132 4.541108 -0.027546 Rho 0.3191947E+03 3,-3 8 3 -3 1.338284 6.521799 0.103400 Rho 0.3192019E+03 3,-3 9 3 -3 -1.082198 1.887797 0.764392 Rho 0.3191946E+03 3,-3 10 3 -1 -1.724275 3.761796 -0.332255 Rho 0.2244776E+00 |GRAD(Rho)| 0.2083070E-15 GRAD(Rho)x -0.1574262E-15 GRAD(Rho)y 0.1358505E-15 GRAD(Rho)z -0.1238701E-16 Laplacian 0.8212525E+00 (-1/4)Del**2(Rho)) -0.2053131E+00 Diamond 0.2681025E+01 Metallicity 0.6957044E+01 Ellipticity 0.1076616E-01 Gb(Abramov) 0.3749375E+00 Vb(Abramov) -0.5445618E+00 Hb(Abramov) -0.1696244E+00 Ex_ueg -0.1007586E+00 Ec_ueg -0.1337270E-01 Delta_ex -0.9751872E-01 Delta_ec 0.1851039E-01 Delta_et -0.2557107E+00 Pxc 0.7534655E+01 Qxc -0.5268324E+01 3,-1 11 3 -1 2.169206 5.428249 -1.695477 Rho 0.2233437E+00 |GRAD(Rho)| 0.4992793E-15 GRAD(Rho)x 0.9974660E-16 GRAD(Rho)y -0.3917222E-15 GRAD(Rho)z -0.2930598E-15 Laplacian 0.8148518E+00 (-1/4)Del**2(Rho)) -0.2037130E+00 Diamond 0.2640503E+01 Metallicity 0.6952760E+01 Ellipticity 0.1108324E-01 Gb(Abramov) 0.3718699E+00 Vb(Abramov) -0.5400268E+00 Hb(Abramov) -0.1681569E+00 Ex_ueg -0.1000806E+00 Ec_ueg -0.1329531E-01 Delta_ex -0.9661149E-01 Delta_ec 0.1835654E-01 Delta_et -0.2533720E+00 Pxc 0.7527510E+01 Qxc -0.5263056E+01 3,-1 12 3 -1 1.620669 5.886150 -0.317584 Rho 0.2244965E+00 |GRAD(Rho)| 0.7999694E-15 GRAD(Rho)x -0.3367532E-15 GRAD(Rho)y 0.5567378E-15 GRAD(Rho)z 0.4653938E-15 Laplacian 0.8213040E+00 (-1/4)Del**2(Rho)) -0.2053260E+00 Diamond 0.2681612E+01 Metallicity 0.6957586E+01 Ellipticity 0.1073574E-01 Gb(Abramov) 0.3749795E+00 Vb(Abramov) -0.5446331E+00 Hb(Abramov) -0.1696535E+00 Ex_ueg -0.1007700E+00 Ec_ueg -0.1337399E-01 Delta_ex -0.9752782E-01 Delta_ec 0.1851262E-01 Delta_et -0.2557488E+00 Pxc 0.7534774E+01 Qxc -0.5268181E+01 3,-1 13 3 -1 -0.182226 3.422684 -0.736314 Rho 0.1439535E+00 |GRAD(Rho)| 0.1614621E-14 GRAD(Rho)x 0.1586188E-15 GRAD(Rho)y 0.8012119E-15 GRAD(Rho)z 0.1392803E-14 Laplacian 0.6238072E+00 (-1/4)Del**2(Rho)) -0.1559518E+00 Diamond 0.1203390E+01 Metallicity 0.4367836E+01 Ellipticity 0.6547211E-02 Gb(Abramov) 0.2174965E+00 Vb(Abramov) -0.2790412E+00 Hb(Abramov) -0.6154470E-01 Ex_ueg -0.5572044E-01 Ec_ueg -0.8057578E-02 Delta_ex -0.6632082E-01 Delta_ec 0.1599284E-01 Delta_et -0.2116589E+00 Pxc 0.6915283E+01 Qxc -0.4146906E+01 3,-1 14 3 -1 2.744359 4.817003 -0.388417 Rho 0.2233244E+00 |GRAD(Rho)| 0.5113452E-15 GRAD(Rho)x -0.4313498E-15 GRAD(Rho)y 0.2608048E-15 GRAD(Rho)z -0.8597723E-16 Laplacian 0.8146303E+00 (-1/4)Del**2(Rho)) -0.2036576E+00 Diamond 0.2639108E+01 Metallicity 0.6953653E+01 Ellipticity 0.1127788E-01 Gb(Abramov) 0.3717991E+00 Vb(Abramov) -0.5399405E+00 Hb(Abramov) -0.1681415E+00 Ex_ueg -0.1000691E+00 Ec_ueg -0.1329400E-01 Delta_ex -0.9658070E-01 Delta_ec 0.1834777E-01 Delta_et -0.2532328E+00 Pxc 0.7527389E+01 Qxc -0.5263892E+01 3,-1 15 3 -1 -1.450376 2.619492 -1.347841 Rho 0.2233315E+00 |GRAD(Rho)| 0.1801659E-14 GRAD(Rho)x 0.5784490E-15 GRAD(Rho)y 0.9603863E-15 GRAD(Rho)z 0.1410330E-14 Laplacian 0.8145228E+00 (-1/4)Del**2(Rho)) -0.2036307E+00 Diamond 0.2638684E+01 Metallicity 0.6954939E+01 Ellipticity 0.1134997E-01 Gb(Abramov) 0.3717936E+00 Vb(Abramov) -0.5399566E+00 Hb(Abramov) -0.1681629E+00 Ex_ueg -0.1000734E+00 Ec_ueg -0.1329449E-01 Delta_ex -0.9656771E-01 Delta_ec 0.1834334E-01 Delta_et -0.2531646E+00 Pxc 0.7527433E+01 Qxc -0.5264457E+01 3,-1 16 3 -1 -1.102224 2.425473 0.153300 Rho 0.2233711E+00 |GRAD(Rho)| 0.6251195E-15 GRAD(Rho)x 0.5542645E-16 GRAD(Rho)y -0.4002874E-15 GRAD(Rho)z 0.4769405E-15 Laplacian 0.8151142E+00 (-1/4)Del**2(Rho)) -0.2037786E+00 Diamond 0.2641966E+01 Metallicity 0.6951945E+01 Ellipticity 0.1105048E-01 Gb(Abramov) 0.3719619E+00 Vb(Abramov) -0.5401453E+00 Hb(Abramov) -0.1681834E+00 Ex_ueg -0.1000970E+00 Ec_ueg -0.1329718E-01 Delta_ex -0.9664698E-01 Delta_ec 0.1836413E-01 Delta_et -0.2534879E+00 Pxc 0.7527683E+01 Qxc -0.5262812E+01 3,-1 17 3 -1 1.249635 4.392320 -0.851548 Rho 0.1440217E+00 |GRAD(Rho)| 0.1326445E-14 GRAD(Rho)x 0.9489751E-15 GRAD(Rho)y -0.7117245E-15 GRAD(Rho)z 0.5935922E-15 Laplacian 0.6240350E+00 (-1/4)Del**2(Rho)) -0.1560088E+00 Diamond 0.1204691E+01 Metallicity 0.4369690E+01 Ellipticity 0.6382626E-02 Gb(Abramov) 0.2176242E+00 Vb(Abramov) -0.2792396E+00 Hb(Abramov) -0.6161541E-01 Ex_ueg -0.5575565E-01 Ec_ueg -0.8061921E-02 Delta_ex -0.6635459E-01 Delta_ec 0.1600014E-01 Delta_et -0.2117773E+00 Pxc 0.6915927E+01 Qxc -0.4147127E+01 3,-1 1 2 3 4 5 6 7 8 10 15 13 16 17 11 14 12 1 1 1 1 4 5 6 7 2 3 4 8 9 9 9 9 1.768918 1.771084 1.919741 1.771016 1.919560 1.771068 1.771094 1.768876 1.768978 1.771148 1.919914 1.771076 1.919733 1.771125 1.771152 1.768933 23 22 23 23 23 22 23 23 1 2 3 4 5 6 7 8 9 W O O O O O O O W 2.2268 -0.8964 -0.8980 -1.0676 -0.8987 -0.8982 -0.8964 -0.8987 2.2271 2.1066 1.9543 1.9536 1.9264 1.9535 1.9536 1.9543 1.9535 2.1065 6.1973 4.9105 4.9130 5.1126 4.9139 4.9133 4.9105 4.9138 6.1972 3.4435 0.0316 0.0313 0.0286 0.0313 0.0313 0.0316 0.0314 3.4433 14.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0259 1 2 3 4 5 6 7 8 9 W O O O O O O O W 2.349927 -0.943725 -0.947036 -1.022769 -0.947806 -0.947290 -0.943699 -0.947759 2.350158 1.907729 -0.835344 -0.843874 -0.769702 -0.843760 -0.844154 -0.835282 -0.843564 1.907952 5.907768 -1.823854 -1.854426 -0.868704 0.120557 0.120028 0.103447 -1.847561 -1.857256 -3.24296037 -40.51765703 5.94972518 41.08036700 44.44945088 -41.56860154 5.16319950 -123.88654651 30.46775177 79.43709562 -58.0712 77.2723 -22.8895 -72.6856 -7.5392 -83.9132 Mar05-2024 11:04:02 Nodes: 1 Procs: 1 Mar05-2024 11:04:02 Nodes: 1 Procs: 1 0 Mar05-2024 11:04:03 Nodes: 1 Procs: 1 Mar05-2024 11:04:04 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar05-2024 11:04:06 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -3.08323000 -3.08342011 -3.08346533 -3.08354002 -3.08362813 -3.08368425 -3.08375387 GEOMETRY CONVERGED