ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 14:05:55 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 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 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 14:05:55 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 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 0 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 14:05:56 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) 1.33 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 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 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 0 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 14:05:56 Nodes: 1 Procs: 1 Mar08-2024 14:05:57 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 14:05:59 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 727.5134000000004 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0.354 -0.163 0.006 -0.040 -0.024 -0.001 0.020 -0.068 0.027 0.047 0.034 0.006 -0.034 -0.055 0.003 -0.097 0.439 0.038 -0.247 -0.202 0.230 -0.003 -0.001 -0.002 0.001 0.000 0.001 -0.001 -0.001 0.000 -0.002 0.005 0.008 -0.003 0.002 0.002 0.000 0.001 -0.002 0.004 -0.001 -0.004 -0.004 -0.003 -0.008 0.010 -0.004 -0.002 0.003 0.007 -0.005 -0.004 -0.018 0.006 0.005 -0.002 0.007 0.007 -0.031 0.034 -0.001 0.005 0.001 0.235 0.871 -0.427 0.000 0.001 -0.000 0.000 -0.001 0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.002 -0.001 0.001 0.001 0.002 0.001 -0.000 0.000 0.000 0.000 -0.001 0.000 -0.002 -0.002 0.000 0.000 0.002 -0.000 0.002 -0.006 0.006 -0.008 0.000 -0.002 0.002 0.048 0.008 0.047 0.000 -0.000 0.000 -0.727 -0.158 -0.664 22.712497 31.826303 50.117603 61.054657 75.552046 96.040595 147.882852 159.803724 182.730589 185.264236 205.390091 213.036639 229.855737 268.501793 292.144033 295.829769 303.142202 308.803914 314.737621 317.847806 322.224064 354.642846 458.275854 510.179531 574.193036 613.315289 635.888323 675.685939 696.620273 760.638203 825.668618 836.057651 844.153053 861.528213 895.792458 901.516069 912.304248 1113.903078 2754.836322 150.151064 433.953006 409.253956 87.932359 94.199353 98.522261 122.861055 212.446071 6.127797 22.708021 66.489243 1558.087533 735.741457 148.217447 167.335854 383.613268 501.441434 236.796662 70.909232 413.523349 210.640255 1794.995161 2562.168101 1913.467103 4120.362030 631.239553 4372.499784 3490.760891 3596.990735 3977.899827 2254.804204 168.310763 2383.862810 2591.308297 701.515498 893.183595 487.355607 792.462461 4182.832593 0.854814 3.461840 5.141162 1.345692 1.783907 2.371741 4.554179 8.509689 0.280669 1.054506 3.423016 83.200172 42.389534 9.975268 12.253611 28.445500 38.101729 18.328902 5.594091 32.945593 17.012863 159.563133 294.315182 244.693313 593.022768 97.041179 696.929289 591.211746 628.077880 758.420470 466.651520 35.271683 504.406325 559.585767 157.515299 201.833049 111.445807 221.260645 2888.313659 1.000000 298.150000 5533.5312 8995.2798 13107.7270 1 NOSYM 298.15 45.639 34.833 61.838 142.309 0.889 0.889 36.645 38.422 2.981 2.981 51.854 57.815 727.5134000000004 AuxInfo=1/1/N:13;4;5;6;7;8;9;10;11;12;14;2;3;1/rA:15nWWWO1O1OO1O1O1O3O1OOO1H/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;/rC:3.9298,3.4841,7.1305;7.2801,3.8822,9.4689;4.7232,1.7767,9.7701;4.116,2.6613,5.5876;8.4528,3.1123,8.3907;6.3286,2.4804,10.5761;3.6174,1.9857,11.1326;8.2207,4.4176,10.879;2.3341,4.2425,7.1412;5.4632,3.1732,8.4698;6.7876,5.4602,8.73;3.4154,1.9979,8.3223;4.959,5.097,6.8613;5.1217,.068,9.5967;5.6908,5.2458,7.5592;/R:/0/N:13,4,9,5,8,11,7,14,12,6,10,1,2,3/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.3 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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 -6.634 -6.531 -6.361 -6.274 -6.210 -6.195 -6.150 -5.972 -5.873 -5.707 -1.712 -1.507 -1.262 -0.954 -0.856 -0.691 -0.387 -0.195 -0.093 0.098 A A A A A A A A A A A A A A A A A A A A 0.00000000017507 0.00012186175742 0.00012402578438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 74 74 74 8 8 8 8 8 8 8 8 8 8 8 1 3.929847 3.484092 7.130487 7.280069 3.882154 9.468884 4.723189 1.776725 9.770053 4.115975 2.661280 5.587572 8.452785 3.112312 8.390655 6.328612 2.480372 10.576059 3.617396 1.985679 11.132638 8.220696 4.417556 10.879021 2.334096 4.242517 7.141248 5.463219 3.173213 8.469780 6.787635 5.460164 8.729958 3.415362 1.997879 8.322299 4.958961 5.097002 6.861344 5.121700 0.068003 9.596655 5.690824 5.245816 7.559233 1 3 -3 3.929847 3.484092 7.130487 Rho 0.4361416E+07 3,-3 2 3 -3 7.280069 3.882154 9.468884 Rho 0.4361416E+07 3,-3 3 3 -3 4.723189 1.776725 9.770053 Rho 0.4361416E+07 3,-3 4 3 -3 4.115975 2.661280 5.587572 Rho 0.3192308E+03 3,-3 5 3 -3 8.452785 3.112312 8.390655 Rho 0.3191884E+03 3,-3 6 3 -3 6.328612 2.480372 10.576059 Rho 0.3189408E+03 3,-3 7 3 -3 3.617396 1.985679 11.132638 Rho 0.3192129E+03 3,-3 8 3 -3 8.220696 4.417556 10.879021 Rho 0.3191650E+03 3,-3 9 3 -3 2.334096 4.242517 7.141248 Rho 0.3192169E+03 3,-3 10 3 -3 5.463219 3.173213 8.469780 Rho 0.3188382E+03 3,-3 11 3 -3 6.787635 5.460164 8.729958 Rho 0.3190799E+03 3,-3 12 3 -3 3.415362 1.997879 8.322299 Rho 0.3189381E+03 3,-3 13 3 -3 4.958961 5.097002 6.861344 Rho 0.3187044E+03 3,-3 14 3 -3 5.121700 0.068003 9.596655 Rho 0.3192208E+03 3,-3 15 3 -3 5.690824 5.245816 7.559233 Rho 0.4161065E+00 3,-3 16 3 -1 3.671871 2.701184 7.771037 Rho 0.1347504E+00 |GRAD(Rho)| 0.2509261E-13 GRAD(Rho)x 0.4391405E-14 GRAD(Rho)y 0.1812702E-13 GRAD(Rho)z -0.1678588E-13 Laplacian 0.5004040E+00 (-1/4)Del**2(Rho)) -0.1251010E+00 Diamond 0.9030650E+00 Metallicity 0.4877259E+01 Ellipticity 0.7485485E-01 Gb(Abramov) 0.1850923E+00 Vb(Abramov) -0.2450836E+00 Hb(Abramov) -0.5999132E-01 Ex_ueg -0.5102211E-01 Ec_ueg -0.7474587E-02 Delta_ex -0.5248337E-01 Delta_ec 0.1327053E-01 Delta_et -0.1743405E+00 Pxc 0.6826078E+01 Qxc -0.3954880E+01 3,-1 17 3 -1 4.030223 3.039119 6.295592 Rho 0.2311128E+00 |GRAD(Rho)| 0.7737967E-15 GRAD(Rho)x 0.1578869E-16 GRAD(Rho)y -0.6826137E-15 GRAD(Rho)z -0.3640751E-15 Laplacian 0.8270998E+00 (-1/4)Del**2(Rho)) -0.2067749E+00 Diamond 0.2809797E+01 Metallicity 0.7251513E+01 Ellipticity 0.1641007E-01 Gb(Abramov) 0.3877552E+00 Vb(Abramov) -0.5687354E+00 Hb(Abramov) -0.1809802E+00 Ex_ueg -0.1047491E+00 Ec_ueg -0.1382693E-01 Delta_ex -0.9903341E-01 Delta_ec 0.1861940E-01 Delta_et -0.2581387E+00 Pxc 0.7575732E+01 Qxc -0.5318829E+01 3,-1 18 3 +1 5.785979 4.478956 8.103291 Rho 0.1618336E-01 |GRAD(Rho)| 0.3143793E-14 GRAD(Rho)x 0.2177213E-15 GRAD(Rho)y 0.2759782E-14 GRAD(Rho)z -0.1489843E-14 Laplacian 0.7325808E-01 (-1/4)Del**2(Rho)) -0.1831452E-01 Diamond 0.4765981E-02 Metallicity 0.9739552E+00 Ellipticity -0.1580495E+01 Gb(Abramov) 0.1518260E-01 Vb(Abramov) -0.1205068E-01 Hb(Abramov) 0.3131919E-02 Ex_ueg -0.3023269E-02 Ec_ueg -0.6559753E-03 Delta_ex -0.3965583E-02 Delta_ec 0.1067929E-02 Delta_et -0.8532539E-02 Pxc 0.4608816E+01 Qxc -0.3713338E+01 3,+1 19 3 -1 6.041620 5.302132 7.935420 Rho 0.5607064E-01 |GRAD(Rho)| 0.4774093E-15 GRAD(Rho)x 0.3478031E-15 GRAD(Rho)y 0.2532832E-15 GRAD(Rho)z 0.2068823E-15 Laplacian 0.1315975E+00 (-1/4)Del**2(Rho)) -0.3289938E-01 Diamond 0.1306421E+00 Metallicity 0.4301217E+01 Ellipticity 0.9027529E-02 Gb(Abramov) 0.4551748E-01 Vb(Abramov) -0.5813558E-01 Hb(Abramov) -0.1261810E-01 Ex_ueg -0.1585012E-01 Ec_ueg -0.2753086E-02 Delta_ex -0.1309959E-01 Delta_ec 0.7397524E-02 Delta_et -0.8170567E-01 Pxc 0.5757218E+01 Qxc -0.1770807E+01 3,-1 20 3 -1 5.527338 5.210423 7.404120 Rho 0.2930720E+00 |GRAD(Rho)| 0.7807690E-15 GRAD(Rho)x 0.2130487E-15 GRAD(Rho)y -0.5697819E-15 GRAD(Rho)z 0.4894478E-15 Laplacian -0.1406210E+01 (-1/4)Del**2(Rho)) 0.3515524E+00 Diamond 0.4695555E+01 Metallicity -0.6336561E+01 Ellipticity 0.7105583E-02 Gb(Abramov) 0.1369039E+00 Vb(Abramov) -0.6253603E+00 Hb(Abramov) -0.4884564E+00 Ex_ueg -0.1437753E+00 Ec_ueg -0.1818499E-01 Delta_ex 0.1341523E+00 Delta_ec 0.5107368E-01 Delta_et -0.1162418E+01 Pxc 0.7906261E+01 Qxc 0.2626642E+01 3,-1 21 3 -1 6.328562 3.519437 8.946665 Rho 0.7706036E-01 |GRAD(Rho)| 0.6479782E-16 GRAD(Rho)x 0.4256171E-16 GRAD(Rho)y 0.4690699E-16 GRAD(Rho)z -0.1367450E-16 Laplacian 0.3103533E+00 (-1/4)Del**2(Rho)) -0.7758832E-01 Diamond 0.2769064E+00 Metallicity 0.3098432E+01 Ellipticity 0.3169135E-01 Gb(Abramov) 0.9179256E-01 Vb(Abramov) -0.1059968E+00 Hb(Abramov) -0.1420424E-01 Ex_ueg -0.2421920E-01 Ec_ueg -0.3957880E-02 Delta_ex -0.2837961E-01 Delta_ec 0.8940993E-02 Delta_et -0.1048999E+00 Pxc 0.6119236E+01 Qxc -0.3174100E+01 3,-1 22 3 -1 6.765680 3.143320 10.041420 Rho 0.1180840E+00 |GRAD(Rho)| 0.1647832E-15 GRAD(Rho)x -0.1256726E-15 GRAD(Rho)y -0.4507571E-16 GRAD(Rho)z 0.9658208E-16 Laplacian 0.4485390E+00 (-1/4)Del**2(Rho)) -0.1121348E+00 Diamond 0.6804077E+00 Metallicity 0.4366478E+01 Ellipticity 0.7581271E-01 Gb(Abramov) 0.1563622E+00 Vb(Abramov) -0.2005896E+00 Hb(Abramov) -0.4422740E-01 Ex_ueg -0.4278646E-01 Ec_ueg -0.6432978E-02 Delta_ex -0.4544066E-01 Delta_ec 0.1201837E-01 Delta_et -0.1539814E+00 Pxc 0.6651113E+01 Qxc -0.3780934E+01 3,-1 23 3 -1 7.008710 4.727968 9.068960 Rho 0.2027188E+00 |GRAD(Rho)| 0.8475069E-15 GRAD(Rho)x 0.3600635E-15 GRAD(Rho)y -0.7650131E-15 GRAD(Rho)z 0.5811324E-16 Laplacian 0.7390053E+00 (-1/4)Del**2(Rho)) -0.1847513E+00 Diamond 0.2154319E+01 Metallicity 0.6523126E+01 Ellipticity 0.2091434E-01 Gb(Abramov) 0.3240269E+00 Vb(Abramov) -0.4633025E+00 Hb(Abramov) -0.1392756E+00 Ex_ueg -0.8795162E-01 Ec_ueg -0.1190017E-01 Delta_ex -0.8561224E-01 Delta_ec 0.1738143E-01 Delta_et -0.2394006E+00 Pxc 0.7390789E+01 Qxc -0.4925500E+01 3,-1 24 3 -1 4.040335 1.905285 8.996315 Rho 0.1382817E+00 |GRAD(Rho)| 0.7874093E-15 GRAD(Rho)x 0.7270253E-15 GRAD(Rho)y -0.1164060E-15 GRAD(Rho)z 0.2791007E-15 Laplacian 0.5097937E+00 (-1/4)Del**2(Rho)) -0.1274484E+00 Diamond 0.9530231E+00 Metallicity 0.4998350E+01 Ellipticity 0.7912192E-01 Gb(Abramov) 0.1911376E+00 Vb(Abramov) -0.2548268E+00 Hb(Abramov) -0.6368917E-01 Ex_ueg -0.5281267E-01 Ec_ueg -0.7697649E-02 Delta_ex -0.5384773E-01 Delta_ec 0.1351460E-01 Delta_et -0.1784354E+00 Pxc 0.6860883E+01 Qxc -0.3984412E+01 3,-1 25 3 -1 4.125566 1.891996 10.505712 Rho 0.2258657E+00 |GRAD(Rho)| 0.4861184E-15 GRAD(Rho)x -0.1013729E-15 GRAD(Rho)y 0.1272853E-15 GRAD(Rho)z 0.4580754E-15 Laplacian 0.8288404E+00 (-1/4)Del**2(Rho)) -0.2072101E+00 Diamond 0.2725369E+01 Metallicity 0.6964546E+01 Ellipticity 0.2550843E-01 Gb(Abramov) 0.3786608E+00 Vb(Abramov) -0.5501115E+00 Hb(Abramov) -0.1714507E+00 Ex_ueg -0.1015903E+00 Ec_ueg -0.1346753E-01 Delta_ex -0.9857388E-01 Delta_ec 0.1864242E-01 Delta_et -0.2575916E+00 Pxc 0.7543352E+01 Qxc -0.5287610E+01 3,-1 26 3 +1 6.090820 3.008691 9.482266 Rho 0.4146480E-01 |GRAD(Rho)| 0.1144038E-15 GRAD(Rho)x -0.2662315E-16 GRAD(Rho)y 0.3738422E-16 GRAD(Rho)z -0.1047944E-15 Laplacian 0.1695326E+00 (-1/4)Del**2(Rho)) -0.4238314E-01 Diamond 0.3499035E-01 Metallicity 0.2019107E+01 Ellipticity -0.2476912E+01 Gb(Abramov) 0.4251811E-01 Vb(Abramov) -0.4265308E-01 Hb(Abramov) -0.1349698E-03 Ex_ueg -0.1059964E-01 Ec_ueg -0.1948817E-02 Delta_ex -0.1156617E-01 Delta_ec 0.1933065E-02 Delta_et -0.1896229E-01 Pxc 0.5439012E+01 Qxc -0.5983330E+01 3,+1 27 3 -1 3.068209 3.894575 7.140079 Rho 0.2259883E+00 |GRAD(Rho)| 0.2184175E-10 GRAD(Rho)x 0.1971085E-10 GRAD(Rho)y -0.9406254E-11 GRAD(Rho)z -0.2583625E-12 Laplacian 0.8396802E+00 (-1/4)Del**2(Rho)) -0.2099200E+00 Diamond 0.2762156E+01 Metallicity 0.6880856E+01 Ellipticity 0.2765293E-01 Gb(Abramov) 0.3806850E+00 Vb(Abramov) -0.5514499E+00 Hb(Abramov) -0.1707649E+00 Ex_ueg -0.1016638E+00 Ec_ueg -0.1347590E-01 Delta_ex -0.9987331E-01 Delta_ec 0.1887651E-01 Delta_et -0.2608054E+00 Pxc 0.7544117E+01 Qxc -0.5290879E+01 3,-1 28 3 +1 4.422925 2.634724 8.375341 Rho 0.4653749E-01 |GRAD(Rho)| 0.2445017E-09 GRAD(Rho)x 0.4010956E-10 GRAD(Rho)y -0.1283105E-09 GRAD(Rho)z 0.2042271E-09 Laplacian 0.1957729E+00 (-1/4)Del**2(Rho)) -0.4894321E-01 Diamond 0.5279297E-01 Metallicity 0.2119332E+01 Ellipticity -0.4444450E+01 Gb(Abramov) 0.4991663E-01 Vb(Abramov) -0.5089005E-01 Hb(Abramov) -0.9734163E-03 Ex_ueg -0.1236296E-01 Ec_ueg -0.2224392E-02 Delta_ex -0.1406124E-01 Delta_ec 0.2684223E-02 Delta_et -0.2706575E-01 Pxc 0.5557903E+01 Qxc -0.5238478E+01 3,+1 29 3 -1 4.736540 3.328631 7.836626 Rho 0.1086004E+00 |GRAD(Rho)| 0.4739126E-15 GRAD(Rho)x 0.2298170E-15 GRAD(Rho)y -0.1058554E-15 GRAD(Rho)z 0.4007143E-15 Laplacian 0.4146199E+00 (-1/4)Del**2(Rho)) -0.1036550E+00 Diamond 0.5659580E+00 Metallicity 0.4108486E+01 Ellipticity 0.9442904E-01 Gb(Abramov) 0.1400808E+00 Vb(Abramov) -0.1765066E+00 Hb(Abramov) -0.3642583E-01 Ex_ueg -0.3826720E-01 Ec_ueg -0.5848912E-02 Delta_ex -0.4113822E-01 Delta_ec 0.1125105E-01 Delta_et -0.1418683E+00 Pxc 0.6542618E+01 Qxc -0.3656389E+01 3,-1 30 3 -1 5.579089 2.161503 10.182936 Rho 0.1510340E+00 |GRAD(Rho)| 0.5585086E-15 GRAD(Rho)x -0.5138847E-15 GRAD(Rho)y -0.8535382E-16 GRAD(Rho)z 0.2014177E-15 Laplacian 0.5503906E+00 (-1/4)Del**2(Rho)) -0.1375977E+00 Diamond 0.1150303E+01 Metallicity 0.5362901E+01 Ellipticity 0.7255993E-01 Gb(Abramov) 0.2147189E+00 Vb(Abramov) -0.2918401E+00 Hb(Abramov) -0.7712121E-01 Ex_ueg -0.5940429E-01 Ec_ueg -0.8509735E-02 Delta_ex -0.5946033E-01 Delta_ec 0.1439367E-01 Delta_et -0.1928456E+00 Pxc 0.6980746E+01 Qxc -0.4131005E+01 3,-1 31 3 -1 7.914890 3.467271 8.886259 Rho 0.2246060E+00 |GRAD(Rho)| 0.7270469E-14 GRAD(Rho)x -0.4928241E-14 GRAD(Rho)y 0.2996735E-14 GRAD(Rho)z 0.4426255E-14 Laplacian 0.8074715E+00 (-1/4)Del**2(Rho)) -0.2018679E+00 Diamond 0.2653297E+01 Metallicity 0.7082524E+01 Ellipticity 0.7415247E-02 Gb(Abramov) 0.3728676E+00 Vb(Abramov) -0.5438673E+00 Hb(Abramov) -0.1709997E+00 Ex_ueg -0.1008355E+00 Ec_ueg -0.1338146E-01 Delta_ex -0.9598635E-01 Delta_ec 0.1835715E-01 Delta_et -0.2542514E+00 Pxc 0.7535461E+01 Qxc -0.5228825E+01 3,-1 32 3 -1 7.784137 4.169621 10.231340 Rho 0.2191650E+00 |GRAD(Rho)| 0.1364513E-14 GRAD(Rho)x 0.9352870E-15 GRAD(Rho)y 0.2545436E-15 GRAD(Rho)z 0.9603863E-15 Laplacian 0.8310565E+00 (-1/4)Del**2(Rho)) -0.2077641E+00 Diamond 0.2624495E+01 Metallicity 0.6605940E+01 Ellipticity 0.1143845E-01 Gb(Abramov) 0.3672556E+00 Vb(Abramov) -0.5267472E+00 Hb(Abramov) -0.1594915E+00 Ex_ueg -0.9759180E-01 Ec_ueg -0.1301075E-01 Delta_ex -0.9800411E-01 Delta_ec 0.1873684E-01 Delta_et -0.2580161E+00 Pxc 0.7500857E+01 Qxc -0.5230557E+01 3,-1 33 3 -1 4.938938 0.853111 9.675911 Rho 0.2282258E+00 |GRAD(Rho)| 0.5615067E-15 GRAD(Rho)x -0.1507312E-15 GRAD(Rho)y 0.4394271E-15 GRAD(Rho)z -0.3153944E-15 Laplacian 0.8279998E+00 (-1/4)Del**2(Rho)) -0.2070000E+00 Diamond 0.2762472E+01 Metallicity 0.7093450E+01 Ellipticity 0.2005953E-01 Gb(Abramov) 0.3827239E+00 Vb(Abramov) -0.5584479E+00 Hb(Abramov) -0.1757240E+00 Ex_ueg -0.1030081E+00 Ec_ueg -0.1362899E-01 Delta_ex -0.9877180E-01 Delta_ec 0.1862463E-01 Delta_et -0.2577119E+00 Pxc 0.7558011E+01 Qxc -0.5303288E+01 3,-1 34 3 -1 5.108655 2.510542 9.085276 Rho 0.1154790E+00 |GRAD(Rho)| 0.9811602E-15 GRAD(Rho)x 0.4883348E-15 GRAD(Rho)y 0.7166509E-15 GRAD(Rho)z -0.4589292E-15 Laplacian 0.4166804E+00 (-1/4)Del**2(Rho)) -0.1041701E+00 Diamond 0.6184707E+00 Metallicity 0.4528788E+01 Ellipticity 0.1107535E+00 Gb(Abramov) 0.1480741E+00 Vb(Abramov) -0.1919781E+00 Hb(Abramov) -0.4390402E-01 Ex_ueg -0.4153261E-01 Ec_ueg -0.6271901E-02 Delta_ex -0.4203394E-01 Delta_ec 0.1130143E-01 Delta_et -0.1443459E+00 Pxc 0.6622013E+01 Qxc -0.3719347E+01 3,-1 35 3 -1 4.491134 4.334319 7.010955 Rho 0.1493038E+00 |GRAD(Rho)| 0.1296117E-14 GRAD(Rho)x -0.8049388E-15 GRAD(Rho)y -0.9441233E-15 GRAD(Rho)z 0.3749984E-15 Laplacian 0.5514999E+00 (-1/4)Del**2(Rho)) -0.1378750E+00 Diamond 0.1141257E+01 Metallicity 0.5250323E+01 Ellipticity 0.1172202E+00 Gb(Abramov) 0.2125647E+00 Vb(Abramov) -0.2872543E+00 Hb(Abramov) -0.7468969E-01 Ex_ueg -0.5849871E-01 Ec_ueg -0.8398964E-02 Delta_ex -0.5945761E-01 Delta_ec 0.1454353E-01 Delta_et -0.1947021E+00 Pxc 0.6964992E+01 Qxc -0.4088253E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 27 29 16 35 31 22 32 21 23 30 25 34 24 33 19 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 11 13 4 9 10 12 13 5 6 8 10 11 6 7 10 12 14 15 15 1.758479 1.766846 2.059510 1.973307 1.932095 1.769321 2.023882 1.777617 2.191289 1.810696 1.929287 1.767223 2.046591 1.963495 1.763125 1.618498 1.022164 1.758498 1.766879 2.059687 1.973766 1.933150 1.769382 2.024270 1.777649 2.191663 1.810790 1.929782 1.767233 2.046631 1.963905 1.763134 1.619534 1.022233 21 22 24 23 23 22 25 23 25 23 23 21 24 23 22 23 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 W W W O O O O O O O O O O O H 2.3239 2.2512 2.3026 -0.8576 -0.8941 -1.0130 -0.8683 -0.8927 -0.8616 -1.1550 -0.9460 -0.9968 -0.8370 -0.8661 0.3105 2.1267 2.1329 2.1179 1.9546 1.9508 1.9349 1.9519 1.9462 1.9523 1.9217 1.9445 1.9358 1.8733 1.9528 0.5212 6.1353 6.1516 6.1439 4.8703 4.9121 5.0460 4.8850 4.9171 4.8780 5.1973 4.9710 5.0278 4.9341 4.8812 0.1684 3.3872 3.4371 3.4086 0.0327 0.0312 0.0320 0.0313 0.0294 0.0313 0.0360 0.0305 0.0332 0.0297 0.0320 0.0000 14.0269 14.0272 14.0270 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 W W W O O O O O O O O O O O H 2.421170 2.388372 2.393177 -0.908957 -0.947137 -1.011968 -0.929945 -0.964034 -0.921709 -1.061060 -0.893902 -0.997599 -0.678934 -0.922058 0.034584 1.922691 1.900995 1.898566 -0.800591 -0.851714 -0.847283 -0.822881 -0.879895 -0.811591 -0.677723 -0.837798 -0.842921 -0.814838 -0.823091 0.288073 2.029623 2.060751 2.005140 -0.810334 -0.864479 -0.891397 -0.826235 -0.910730 -0.828482 -0.857428 -0.899246 -0.885824 -0.847507 -0.831709 0.357860 -79.17425023 -45.64187076 -125.99703668 155.65023456 122.59702428 -295.19364274 -797.63974822 478.96724104 -433.13846790 -601.56426532 -96.3738 121.3551 -24.9510 -118.2375 -15.1529 -133.3601 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 0 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 Mar08-2024 14:05:55 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 14:05:56 Nodes: 1 Procs: 1 Mar08-2024 14:05:57 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 14:05:59 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -4.89998149 -4.90027959 -4.90046131 -4.90051358 -4.90054927 -4.90056621 -4.90056987 -4.90056994 -4.90056819 -4.90056871 -4.90056701 -4.90055871 -4.90054705 -4.90052959 -4.90051090 -4.90050601 -4.90053380 -4.90059293 -4.90064613 -4.90081624 -4.90080360 -4.90087629 -4.90092121 -4.90092894 -4.90093468 -4.90093323 -4.90093289 -4.90092051 -4.90089501 -4.90089252 GEOMETRY CONVERGED