ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 01:50:49 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 0.66 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 Mar10-2024 01:50:49 Nodes: 1 Procs: 1 Mar10-2024 01:50:49 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 01:50:50 Phosphorus (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.02 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 Mar10-2024 01:50:49 Nodes: 1 Procs: 1 Mar10-2024 01:50:49 Nodes: 1 Procs: 1 0 Mar10-2024 01:50:50 Nodes: 1 Procs: 1 Mar10-2024 01:50:51 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 01:50:52 Phosphorus (TZP, 1s frozen) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.52 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 Mar10-2024 01:50:49 Nodes: 1 Procs: 1 Mar10-2024 01:50:49 Nodes: 1 Procs: 1 0 Mar10-2024 01:50:50 Nodes: 1 Procs: 1 Mar10-2024 01:50:51 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar10-2024 01:50:52 Nodes: 1 Procs: 1 Mar10-2024 01:50:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar10-2024 01:50:53 Phosphorus (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1254.162360999999 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24 24 CONVERGED -8.08764874 0.00076907 0.00100000 T 0.00030392 0.00066667 T 0.00076907 0.00030392 0.00600238 0.01000000 T 0.00230199 0.00666667 T NOSYM -3 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 15.99491400 183.95093200 15.99491400 183.95093200 15.99491400 15.99491400 15.99491400 183.95093200 15.99491400 183.95093200 15.99491400 183.95093200 15.99491400 15.99491400 30.97376100 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.000000 298.150000 18476.1248 28967.9306 42345.9005 1 NOSYM 298.15 47.258 38.358 105.768 191.384 0.889 0.889 56.731 58.508 2.981 2.981 91.004 96.966 6587.89 262.24 7083.62 1.772695 -55.809 -7.194 14.267 21.252 28.539 30.930 44.278 64.766 77.392 78.801 107.956 135.335 135.862 145.806 146.410 151.832 160.243 168.044 179.244 185.015 192.937 201.530 204.982 209.617 215.293 221.248 228.262 248.561 264.148 279.677 282.872 294.832 296.666 319.211 319.818 323.289 330.232 333.614 341.681 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1.958760 -2.370714 0.548178 -0.295853 2.902377 4.280272 -0.347268 -1.647777 0.254542 1.478533 1.068737 0.828990 -3.050650 -0.209438 0.768933 2.380683 -0.694009 -2.314628 -1.182764 -0.439930 -2.773585 2.400290 0.173937 3.049504 -0.487174 -0.412882 0.121063 -0.046522 1.490036 1 3 -3 -2.814281 2.552949 1.914868 Rho 0.3192920E+03 3,-3 2 3 -3 2.371630 1.289593 -0.474606 Rho 0.3188105E+03 3,-3 3 3 -3 1.213985 -3.744737 1.338751 Rho 0.3193289E+03 3,-3 4 3 -3 -1.394610 -0.441570 1.229503 Rho 0.3187604E+03 3,-3 5 3 -3 1.503248 3.957672 -0.610056 Rho 0.3193342E+03 3,-3 6 3 -3 -4.029597 3.433265 -0.469478 Rho 0.3192866E+03 3,-3 7 3 -3 3.922277 -0.638118 1.084380 Rho 0.3193293E+03 3,-3 8 3 -3 -1.025233 -2.625208 -0.177805 Rho 0.3188146E+03 3,-3 9 3 -3 0.774140 -4.403662 -1.316561 Rho 0.3192939E+03 3,-3 10 3 -3 -1.141964 2.992476 -0.504671 Rho 0.3188485E+03 3,-3 11 3 -3 -3.144982 0.651329 -0.347681 Rho 0.3188438E+03 3,-3 12 3 -3 0.948897 -0.853781 0.365027 Rho 0.3187391E+03 3,-3 13 3 -3 -3.783508 -2.091246 -0.216294 Rho 0.3193345E+03 3,-3 14 3 -3 -2.005628 -1.018641 -2.149802 Rho 0.3193248E+03 3,-3 15 3 -3 2.446531 -2.258558 -0.930910 Rho 0.3189167E+03 3,-3 16 3 -3 0.531026 1.958760 -2.370714 Rho 0.3193246E+03 3,-3 17 3 -3 0.548178 -0.295853 2.902377 Rho 0.3189832E+03 3,-3 18 3 -3 4.280272 -0.347268 -1.647777 Rho 0.3192941E+03 3,-3 19 3 -3 0.254542 1.478533 1.068737 Rho 0.3187529E+03 3,-3 20 3 -3 0.828990 -3.050650 -0.209438 Rho 0.4361416E+07 3,-3 21 3 -3 0.768933 2.380683 -0.694009 Rho 0.4361415E+07 3,-3 22 3 -3 -2.314628 -1.182764 -0.439930 Rho 0.4361415E+07 3,-3 23 3 -3 -2.773585 2.400290 0.173937 Rho 0.4361416E+07 3,-3 24 3 -3 3.049504 -0.487174 -0.412882 Rho 0.4361416E+07 3,-3 25 3 -3 0.121063 -0.046522 1.490036 Rho 0.2439577E+04 3,-3 26 3 -1 -2.737897 -0.207886 -0.376145 Rho 0.1148030E+00 |GRAD(Rho)| 0.3820786E-12 GRAD(Rho)x 0.3013409E-12 GRAD(Rho)y 0.1441489E-12 GRAD(Rho)z 0.1854692E-12 Laplacian 0.4784668E+00 (-1/4)Del**2(Rho)) -0.1196167E+00 Diamond 0.7118547E+00 Metallicity 0.3905560E+01 Ellipticity 0.2365795E-01 Gb(Abramov) 0.1576062E+00 Vb(Abramov) -0.1955956E+00 Hb(Abramov) -0.3798946E-01 Ex_ueg -0.4120874E-01 Ec_ueg -0.6230177E-02 Delta_ex -0.4829471E-01 Delta_ec 0.1316436E-01 Delta_et -0.1682205E+00 Pxc 0.6614377E+01 Qxc -0.3668596E+01 3,-1 27 3 +1 -1.440738 1.228937 0.673089 Rho 0.5894780E-02 |GRAD(Rho)| 0.8419748E-17 GRAD(Rho)x -0.4019565E-17 GRAD(Rho)y 0.6811242E-17 GRAD(Rho)z -0.2888293E-17 Laplacian 0.2165985E-01 (-1/4)Del**2(Rho)) -0.5414963E-02 Diamond 0.3077747E-03 Metallicity 0.6119797E+00 Ellipticity -0.1223754E+01 Gb(Abramov) 0.4162283E-02 Vb(Abramov) -0.2909603E-02 Hb(Abramov) 0.1252680E-02 Ex_ueg -0.7864573E-03 Ec_ueg -0.1856197E-03 Delta_ex -0.8716346E-03 Delta_ec 0.2527234E-03 Delta_et -0.1611751E-02 Pxc 0.4236927E+01 Qxc -0.3448967E+01 3,+1 28 3 -1 0.872464 -1.909928 0.107581 Rho 0.6257749E-01 |GRAD(Rho)| 0.1143763E-12 GRAD(Rho)x 0.9589351E-13 GRAD(Rho)y 0.5706754E-13 GRAD(Rho)z 0.2509335E-13 Laplacian 0.2534553E+00 (-1/4)Del**2(Rho)) -0.6336383E-01 Diamond 0.1723407E+00 Metallicity 0.2681690E+01 Ellipticity 0.2177415E-01 Gb(Abramov) 0.7056291E-01 Vb(Abramov) -0.7776200E-01 Hb(Abramov) -0.7199083E-02 Ex_ueg -0.1834886E-01 Ec_ueg -0.3121077E-02 Delta_ex -0.2202231E-01 Delta_ec 0.7426536E-02 Delta_et -0.8288905E-01 Pxc 0.5879016E+01 Qxc -0.2965354E+01 3,-1 29 3 +1 1.686365 -1.557863 -0.238002 Rho 0.3582679E-01 |GRAD(Rho)| 0.1350502E-15 GRAD(Rho)x 0.7007489E-16 GRAD(Rho)y -0.8910470E-16 GRAD(Rho)z -0.7340577E-16 Laplacian 0.1607585E+00 (-1/4)Del**2(Rho)) -0.4018963E-01 Diamond 0.3719893E-01 Metallicity 0.1668985E+01 Ellipticity -0.1142338E+02 Gb(Abramov) 0.3797240E-01 Vb(Abramov) -0.3575517E-01 Hb(Abramov) 0.2217230E-02 Ex_ueg -0.8722927E-02 Ec_ueg -0.1647894E-02 Delta_ex -0.1119842E-01 Delta_ec 0.3048837E-02 Delta_et -0.2932838E-01 Pxc 0.5293379E+01 Qxc -0.3673012E+01 3,+1 30 3 -1 2.669906 0.452941 -0.447919 Rho 0.1535473E+00 |GRAD(Rho)| 0.3473877E-14 GRAD(Rho)x 0.1526895E-14 GRAD(Rho)y -0.3116485E-14 GRAD(Rho)z 0.1547114E-15 Laplacian 0.6310931E+00 (-1/4)Del**2(Rho)) -0.1577733E+00 Diamond 0.1318916E+01 Metallicity 0.4807544E+01 Ellipticity 0.3276892E-01 Gb(Abramov) 0.2315992E+00 Vb(Abramov) -0.3054251E+00 Hb(Abramov) -0.7382590E-01 Ex_ueg -0.6072598E-01 Ec_ueg -0.8670976E-02 Delta_ex -0.6819928E-01 Delta_ec 0.1598124E-01 Delta_et -0.2135725E+00 Pxc 0.7003362E+01 Qxc -0.4267458E+01 3,-1 31 3 +1 -0.459924 -1.351170 0.369293 Rho 0.1382354E-01 |GRAD(Rho)| 0.3966545E-16 GRAD(Rho)x 0.2547197E-16 GRAD(Rho)y 0.2265983E-16 GRAD(Rho)z 0.2027458E-16 Laplacian 0.6444455E-01 (-1/4)Del**2(Rho)) -0.1611114E-01 Diamond 0.2810797E-02 Metallicity 0.8513847E+00 Ellipticity -0.1280459E+01 Gb(Abramov) 0.1302689E-01 Vb(Abramov) -0.9942638E-02 Hb(Abramov) 0.3084250E-02 Ex_ueg -0.2450252E-02 Ec_ueg -0.5443911E-03 Delta_ex -0.3211058E-02 Delta_ec 0.6976126E-03 Delta_et -0.5511753E-02 Pxc 0.4500904E+01 Qxc -0.4602924E+01 3,+1 32 3 -1 -1.615884 -1.934119 -0.296117 Rho 0.1350662E+00 |GRAD(Rho)| 0.4122247E-15 GRAD(Rho)x 0.2950656E-15 GRAD(Rho)y -0.2765258E-15 GRAD(Rho)z 0.7999379E-16 Laplacian 0.5605966E+00 (-1/4)Del**2(Rho)) -0.1401491E+00 Diamond 0.1012144E+01 Metallicity 0.4370592E+01 Ellipticity 0.3922592E-02 Gb(Abramov) 0.1955219E+00 Vb(Abramov) -0.2508946E+00 Hb(Abramov) -0.5537274E-01 Ex_ueg -0.5118159E-01 Ec_ueg -0.7494500E-02 Delta_ex -0.5880225E-01 Delta_ec 0.1480945E-01 Delta_et -0.1945359E+00 Pxc 0.6829220E+01 Qxc -0.3970589E+01 3,-1 33 3 -1 -2.146026 -1.092764 -1.365837 Rho 0.2398089E+00 |GRAD(Rho)| 0.6431299E-15 GRAD(Rho)x -0.2587991E-15 GRAD(Rho)y -0.1212274E-15 GRAD(Rho)z 0.5761450E-15 Laplacian 0.8690426E+00 (-1/4)Del**2(Rho)) -0.2172606E+00 Diamond 0.3082901E+01 Metallicity 0.7339742E+01 Ellipticity 0.3108907E-01 Gb(Abramov) 0.4106133E+00 Vb(Abramov) -0.6039659E+00 Hb(Abramov) -0.1933526E+00 Ex_ueg -0.1100370E+00 Ec_ueg -0.1442590E-01 Delta_ex -0.1050417E+00 Delta_ec 0.1931936E-01 Delta_et -0.2681154E+00 Pxc 0.7627737E+01 Qxc -0.5437119E+01 3,-1 34 3 -1 -1.803400 -0.787612 0.425015 Rho 0.1085639E+00 |GRAD(Rho)| 0.2049284E-15 GRAD(Rho)x 0.1341632E-15 GRAD(Rho)y 0.1039479E-15 GRAD(Rho)z 0.1148509E-15 Laplacian 0.4417758E+00 (-1/4)Del**2(Rho)) -0.1104439E+00 Diamond 0.6023961E+00 Metallicity 0.3853782E+01 Ellipticity 0.5336653E-01 Gb(Abramov) 0.1445671E+00 Vb(Abramov) -0.1786903E+00 Hb(Abramov) -0.3412316E-01 Ex_ueg -0.3825008E-01 Ec_ueg -0.5846681E-02 Delta_ex -0.4382321E-01 Delta_ec 0.1197829E-01 Delta_et -0.1510140E+00 Pxc 0.6542188E+01 Qxc -0.3658552E+01 3,-1 35 3 -1 0.454352 -0.371340 1.036820 Rho 0.1783473E+00 |GRAD(Rho)| 0.6599286E-11 GRAD(Rho)x 0.6309855E-11 GRAD(Rho)y -0.1638821E-11 GRAD(Rho)z 0.1024973E-11 Laplacian 0.5059461E+00 (-1/4)Del**2(Rho)) -0.1264865E+00 Diamond 0.1399959E+01 Metallicity 0.7696382E+01 Ellipticity 0.3114455E-01 Gb(Abramov) 0.2465725E+00 Vb(Abramov) -0.3666584E+00 Hb(Abramov) -0.1200859E+00 Ex_ueg -0.7414364E-01 Ec_ueg -0.1028222E-01 Delta_ex -0.5781239E-01 Delta_ec 0.1422717E-01 Delta_et -0.1992133E+00 Pxc 0.7210856E+01 Qxc -0.4063521E+01 3,-1 36 3 -1 0.295898 -0.148589 2.067715 Rho 0.2306242E+00 |GRAD(Rho)| 0.3042423E-13 GRAD(Rho)x -0.9863656E-14 GRAD(Rho)y -0.7973583E-14 GRAD(Rho)z 0.2765437E-13 Laplacian 0.1049979E+01 (-1/4)Del**2(Rho)) -0.2624947E+00 Diamond 0.3658903E+01 Metallicity 0.5692120E+01 Ellipticity 0.1638737E-01 Gb(Abramov) 0.4240217E+00 Vb(Abramov) -0.5855487E+00 Hb(Abramov) -0.1615270E+00 Ex_ueg -0.1044540E+00 Ec_ueg -0.1379340E-01 Delta_ex -0.1262180E+00 Delta_ec 0.2466375E-01 Delta_et -0.3461188E+00 Pxc 0.7572749E+01 Qxc -0.5117552E+01 3,-1 37 3 -1 1.957368 -0.657266 0.008238 Rho 0.6320359E-01 |GRAD(Rho)| 0.1615997E-16 GRAD(Rho)x -0.1527709E-16 GRAD(Rho)y 0.3265312E-17 GRAD(Rho)z 0.4134368E-17 Laplacian 0.2559248E+00 (-1/4)Del**2(Rho)) -0.6398120E-01 Diamond 0.1763148E+00 Metallicity 0.2700248E+01 Ellipticity 0.2324327E-01 Gb(Abramov) 0.7144832E-01 Vb(Abramov) -0.7891544E-01 Hb(Abramov) -0.7467121E-02 Ex_ueg -0.1859405E-01 Ec_ueg -0.3156764E-02 Delta_ex -0.2229135E-01 Delta_ec 0.7493974E-02 Delta_et -0.8384755E-01 Pxc 0.5890225E+01 Qxc -0.2974570E+01 3,-1 38 3 +1 1.239650 0.608768 0.226379 Rho 0.1371334E-01 |GRAD(Rho)| 0.9105856E-17 GRAD(Rho)x -0.4878910E-18 GRAD(Rho)y -0.6017322E-17 GRAD(Rho)z -0.6816921E-17 Laplacian 0.6421950E-01 (-1/4)Del**2(Rho)) -0.1605488E-01 Diamond 0.2804267E-02 Metallicity 0.8430468E+00 Ellipticity -0.1285165E+01 Gb(Abramov) 0.1295909E-01 Vb(Abramov) -0.9863296E-02 Hb(Abramov) 0.3095790E-02 Ex_ueg -0.2424243E-02 Ec_ueg -0.5392294E-03 Delta_ex -0.3201091E-02 Delta_ec 0.7098724E-03 Delta_et -0.5586034E-02 Pxc 0.4495754E+01 Qxc -0.4509390E+01 3,+1 39 3 -1 -2.958889 1.460594 -0.098358 Rho 0.1703019E+00 |GRAD(Rho)| 0.6650090E-12 GRAD(Rho)x 0.1104871E-12 GRAD(Rho)y 0.6342934E-12 GRAD(Rho)z 0.1664376E-12 Laplacian 0.6986695E+00 (-1/4)Del**2(Rho)) -0.1746674E+00 Diamond 0.1636773E+01 Metallicity 0.5160684E+01 Ellipticity 0.2834944E-01 Gb(Abramov) 0.2666788E+00 Vb(Abramov) -0.3586902E+00 Hb(Abramov) -0.9201139E-01 Ex_ueg -0.6971792E-01 Ec_ueg -0.9755556E-02 Delta_ex -0.7732582E-01 Delta_ec 0.1698208E-01 Delta_et -0.2292533E+00 Pxc 0.7146483E+01 Qxc -0.4553378E+01 3,-1 40 3 -1 -3.454279 2.960244 -0.172416 Rho 0.2369345E+00 |GRAD(Rho)| 0.3208205E-15 GRAD(Rho)x -0.4857226E-16 GRAD(Rho)y 0.2676353E-15 GRAD(Rho)z -0.1701113E-15 Laplacian 0.8435259E+00 (-1/4)Del**2(Rho)) -0.2108815E+00 Diamond 0.2942010E+01 Metallicity 0.7411315E+01 Ellipticity 0.1165357E-01 Gb(Abramov) 0.4010725E+00 Vb(Abramov) -0.5912635E+00 Hb(Abramov) -0.1901910E+00 Ex_ueg -0.1082820E+00 Ec_ueg -0.1422746E-01 Delta_ex -0.1015981E+00 Delta_ec 0.1874867E-01 Delta_et -0.2597715E+00 Pxc 0.7610772E+01 Qxc -0.5418950E+01 3,-1 41 3 -1 -1.894295 2.704573 -0.182147 Rho 0.1700780E+00 |GRAD(Rho)| 0.4612973E-12 GRAD(Rho)x -0.4166693E-12 GRAD(Rho)y -0.1357762E-12 GRAD(Rho)z 0.1440372E-12 Laplacian 0.6945887E+00 (-1/4)Del**2(Rho)) -0.1736472E+00 Diamond 0.1625711E+01 Metallicity 0.5179635E+01 Ellipticity 0.2978360E-01 Gb(Abramov) 0.2656696E+00 Vb(Abramov) -0.3576921E+00 Hb(Abramov) -0.9202245E-01 Ex_ueg -0.6959575E-01 Ec_ueg -0.9740955E-02 Delta_ex -0.7685784E-01 Delta_ec 0.1690469E-01 Delta_et -0.2282194E+00 Pxc 0.7144654E+01 Qxc -0.4546539E+01 3,-1 42 3 -1 -2.796735 2.483932 1.116772 Rho 0.2374332E+00 |GRAD(Rho)| 0.9532788E-15 GRAD(Rho)x 0.1772874E-15 GRAD(Rho)y -0.1619120E-15 GRAD(Rho)z -0.9225476E-15 Laplacian 0.8580429E+00 (-1/4)Del**2(Rho)) -0.2145107E+00 Diamond 0.3001739E+01 Metallicity 0.7311503E+01 Ellipticity 0.7003790E-02 Gb(Abramov) 0.4044065E+00 Vb(Abramov) -0.5943022E+00 Hb(Abramov) -0.1898957E+00 Ex_ueg -0.1085860E+00 Ec_ueg -0.1426186E-01 Delta_ex -0.1034114E+00 Delta_ec 0.1907413E-01 Delta_et -0.2643656E+00 Pxc 0.7613731E+01 Qxc -0.5421555E+01 3,-1 43 3 -1 0.180074 0.565352 1.305580 Rho 0.1869712E+00 |GRAD(Rho)| 0.3995281E-16 GRAD(Rho)x 0.7920142E-17 GRAD(Rho)y -0.3025814E-16 GRAD(Rho)z 0.2485846E-16 Laplacian 0.5966852E+00 (-1/4)Del**2(Rho)) -0.1491713E+00 Diamond 0.1738575E+01 Metallicity 0.7060340E+01 Ellipticity 0.3420808E-01 Gb(Abramov) 0.2749809E+00 Vb(Abramov) -0.4007905E+00 Hb(Abramov) -0.1258096E+00 Ex_ueg -0.7896196E-01 Ec_ueg -0.1085089E-01 Delta_ex -0.6890863E-01 Delta_ec 0.1646786E-01 Delta_et -0.2318362E+00 Pxc 0.7277004E+01 Qxc -0.4184432E+01 3,-1 44 3 -1 1.607801 1.786082 -0.570832 Rho 0.1353139E+00 |GRAD(Rho)| 0.3276405E-09 GRAD(Rho)x 0.2654159E-09 GRAD(Rho)y -0.1881292E-09 GRAD(Rho)z 0.3885996E-10 Laplacian 0.5632188E+00 (-1/4)Del**2(Rho)) -0.1408047E+00 Diamond 0.1019061E+01 Metallicity 0.4363551E+01 Ellipticity 0.4124328E-02 Gb(Abramov) 0.1962712E+00 Vb(Abramov) -0.2517377E+00 Hb(Abramov) -0.5546652E-01 Ex_ueg -0.5130681E-01 Ec_ueg -0.7510128E-02 Delta_ex -0.5910279E-01 Delta_ec 0.1487098E-01 Delta_et -0.1953989E+00 Pxc 0.6831682E+01 Qxc -0.3974370E+01 3,-1 45 3 -1 0.497365 1.877387 0.222336 Rho 0.1080054E+00 |GRAD(Rho)| 0.7829324E-10 GRAD(Rho)x -0.1973695E-10 GRAD(Rho)y -0.3656695E-10 GRAD(Rho)z 0.6635618E-10 Laplacian 0.4422890E+00 (-1/4)Del**2(Rho)) -0.1105722E+00 Diamond 0.5993074E+00 Metallicity 0.3816361E+01 Ellipticity 0.5814781E-01 Gb(Abramov) 0.1440454E+00 Vb(Abramov) -0.1775186E+00 Hb(Abramov) -0.3347319E-01 Ex_ueg -0.3798793E-01 Ec_ueg -0.5812491E-02 Delta_ex -0.4381996E-01 Delta_ec 0.1200479E-01 Delta_et -0.1512004E+00 Pxc 0.6535569E+01 Qxc -0.3650205E+01 3,-1 46 3 -1 0.639136 2.150789 -1.601803 Rho 0.2398061E+00 |GRAD(Rho)| 0.5906290E-08 GRAD(Rho)x -0.8093952E-09 GRAD(Rho)y -0.1433681E-08 GRAD(Rho)z -0.5672186E-08 Laplacian 0.8695839E+00 (-1/4)Del**2(Rho)) -0.2173960E+00 Diamond 0.3084257E+01 Metallicity 0.7335035E+01 Ellipticity 0.3097754E-01 Gb(Abramov) 0.4106985E+00 Vb(Abramov) -0.6040010E+00 Hb(Abramov) -0.1933025E+00 Ex_ueg -0.1100353E+00 Ec_ueg -0.1442571E-01 Delta_ex -0.1051040E+00 Delta_ec 0.1932648E-01 Delta_et -0.2681924E+00 Pxc 0.7627721E+01 Qxc -0.5438340E+01 3,-1 47 3 -1 1.166782 3.235943 -0.649108 Rho 0.2418843E+00 |GRAD(Rho)| 0.7857996E-14 GRAD(Rho)x 0.7820242E-14 GRAD(Rho)y -0.3217912E-15 GRAD(Rho)z -0.6988361E-15 Laplacian 0.8622646E+00 (-1/4)Del**2(Rho)) -0.2155662E+00 Diamond 0.3089051E+01 Metallicity 0.7504448E+01 Ellipticity 0.2943572E-01 Gb(Abramov) 0.4133283E+00 Vb(Abramov) -0.6110904E+00 Hb(Abramov) -0.1977621E+00 Ex_ueg -0.1113086E+00 Ec_ueg -0.1456947E-01 Delta_ex -0.1044482E+00 Delta_ec 0.1910388E-01 Delta_et -0.2651359E+00 Pxc 0.7639852E+01 Qxc -0.5467381E+01 3,-1 48 3 -1 1.682741 -2.610800 -0.581722 Rho 0.1442815E+00 |GRAD(Rho)| 0.4854729E-15 GRAD(Rho)x -0.4052206E-15 GRAD(Rho)y -0.1386152E-15 GRAD(Rho)z 0.2286176E-15 Laplacian 0.5490055E+00 (-1/4)Del**2(Rho)) -0.1372514E+00 Diamond 0.1078265E+01 Metallicity 0.4981812E+01 Ellipticity 0.5259661E-01 Gb(Abramov) 0.2054610E+00 Vb(Abramov) -0.2736706E+00 Hb(Abramov) -0.6820963E-01 Ex_ueg -0.5588978E-01 Ec_ueg -0.8078456E-02 Delta_ex -0.5857144E-01 Delta_ec 0.1437212E-01 Delta_et -0.1909367E+00 Pxc 0.6918375E+01 Qxc -0.4075351E+01 3,-1 49 3 -1 -0.487614 -0.211068 1.370557 Rho 0.1871475E+00 |GRAD(Rho)| 0.1534800E-15 GRAD(Rho)x 0.1337676E-15 GRAD(Rho)y -0.3384441E-17 GRAD(Rho)z 0.7517222E-16 Laplacian 0.5959414E+00 (-1/4)Del**2(Rho)) -0.1489854E+00 Diamond 0.1738360E+01 Metallicity 0.7080265E+01 Ellipticity 0.3509842E-01 Gb(Abramov) 0.2751329E+00 Vb(Abramov) -0.4012804E+00 Hb(Abramov) -0.1261475E+00 Ex_ueg -0.7906124E-01 Ec_ueg -0.1086256E-01 Delta_ex -0.6883858E-01 Delta_ec 0.1644327E-01 Delta_et -0.2315196E+00 Pxc 0.7278327E+01 Qxc -0.4186429E+01 3,-1 50 3 -1 -0.243650 2.688294 -0.577601 Rho 0.1149894E+00 |GRAD(Rho)| 0.2443985E-15 GRAD(Rho)x -0.2441217E-15 GRAD(Rho)y 0.2293765E-17 GRAD(Rho)z 0.1140106E-16 Laplacian 0.4777752E+00 (-1/4)Del**2(Rho)) -0.1194438E+00 Diamond 0.7118225E+00 Metallicity 0.3921804E+01 Ellipticity 0.2480198E-01 Gb(Abramov) 0.1577017E+00 Vb(Abramov) -0.1959597E+00 Hb(Abramov) -0.3825793E-01 Ex_ueg -0.4129798E-01 Ec_ueg -0.6241679E-02 Delta_ex -0.4823781E-01 Delta_ec 0.1313051E-01 Delta_et -0.1678228E+00 Pxc 0.6616486E+01 Qxc -0.3673721E+01 3,-1 51 3 -1 -0.155173 -2.804926 -0.196833 Rho 0.1537385E+00 |GRAD(Rho)| 0.8799821E-16 GRAD(Rho)x -0.8757643E-16 GRAD(Rho)y -0.8294147E-17 GRAD(Rho)z 0.2293765E-17 Laplacian 0.6298967E+00 (-1/4)Del**2(Rho)) -0.1574742E+00 Diamond 0.1318207E+01 Metallicity 0.4826678E+01 Ellipticity 0.3345567E-01 Gb(Abramov) 0.2316623E+00 Vb(Abramov) -0.3058504E+00 Hb(Abramov) -0.7418814E-01 Ex_ueg -0.6082685E-01 Ec_ueg -0.8683261E-02 Delta_ex -0.6808916E-01 Delta_ec 0.1594292E-01 Delta_et -0.2130892E+00 Pxc 0.7005070E+01 Qxc -0.4270807E+01 3,-1 52 3 -1 -3.111319 -1.675124 -0.319317 Rho 0.2419252E+00 |GRAD(Rho)| 0.3904993E-15 GRAD(Rho)x -0.1502704E-15 GRAD(Rho)y -0.3567025E-15 GRAD(Rho)z 0.5168934E-16 Laplacian 0.8622068E+00 (-1/4)Del**2(Rho)) -0.2155517E+00 Diamond 0.3089444E+01 Metallicity 0.7507065E+01 Ellipticity 0.2945332E-01 Gb(Abramov) 0.4133946E+00 Vb(Abramov) -0.6112374E+00 Hb(Abramov) -0.1978429E+00 Ex_ueg -0.1113337E+00 Ec_ueg -0.1457230E-01 Delta_ex -0.1044456E+00 Delta_ec 0.1910137E-01 Delta_et -0.2651015E+00 Pxc 0.7640090E+01 Qxc -0.5467964E+01 3,-1 53 3 -1 3.713820 -0.412535 -1.081625 Rho 0.2362949E+00 |GRAD(Rho)| 0.4703303E-15 GRAD(Rho)x 0.4398066E-15 GRAD(Rho)y 0.3012049E-16 GRAD(Rho)z -0.1639314E-15 Laplacian 0.8874731E+00 (-1/4)Del**2(Rho)) -0.2218683E+00 Diamond 0.3055938E+01 Metallicity 0.7012648E+01 Ellipticity 0.2378394E-01 Gb(Abramov) 0.4072262E+00 Vb(Abramov) -0.5925841E+00 Hb(Abramov) -0.1853579E+00 Ex_ueg -0.1078924E+00 Ec_ueg -0.1418337E-01 Delta_ex -0.1066568E+00 Delta_ec 0.1945689E-01 Delta_et -0.2683282E+00 Pxc 0.7606967E+01 Qxc -0.5481698E+01 3,-1 54 3 -1 0.800051 -3.781081 -0.809194 Rho 0.2362804E+00 |GRAD(Rho)| 0.8356853E-13 GRAD(Rho)x 0.2514773E-14 GRAD(Rho)y 0.6455492E-13 GRAD(Rho)z 0.5300979E-13 Laplacian 0.8874247E+00 (-1/4)Del**2(Rho)) -0.2218562E+00 Diamond 0.3055311E+01 Metallicity 0.7012311E+01 Ellipticity 0.2361746E-01 Gb(Abramov) 0.4071915E+00 Vb(Abramov) -0.5925269E+00 Hb(Abramov) -0.1853354E+00 Ex_ueg -0.1078836E+00 Ec_ueg -0.1418237E-01 Delta_ex -0.1066480E+00 Delta_ec 0.1945391E-01 Delta_et -0.2682765E+00 Pxc 0.7606881E+01 Qxc -0.5482086E+01 3,-1 55 3 -1 1.037965 -3.428900 0.629331 Rho 0.2427417E+00 |GRAD(Rho)| 0.1308733E-14 GRAD(Rho)x -0.8543513E-16 GRAD(Rho)y 0.2262730E-15 GRAD(Rho)z -0.1286189E-14 Laplacian 0.8589466E+00 (-1/4)Del**2(Rho)) -0.2147366E+00 Diamond 0.3101299E+01 Metallicity 0.7577993E+01 Ellipticity 0.4069381E-02 Gb(Abramov) 0.4143699E+00 Vb(Abramov) -0.6140031E+00 Hb(Abramov) -0.1996332E+00 Ex_ueg -0.1118349E+00 Ec_ueg -0.1462884E-01 Delta_ex -0.1042001E+00 Delta_ec 0.1911336E-01 Delta_et -0.2657583E+00 Pxc 0.7644824E+01 Qxc -0.5451691E+01 3,-1 56 3 -1 3.524620 -0.569035 0.398107 Rho 0.2428436E+00 |GRAD(Rho)| 0.3150570E-12 GRAD(Rho)x -0.1645522E-12 GRAD(Rho)y 0.2597660E-13 GRAD(Rho)z -0.2674111E-12 Laplacian 0.8591660E+00 (-1/4)Del**2(Rho)) -0.2147915E+00 Diamond 0.3103940E+01 Metallicity 0.7581361E+01 Ellipticity 0.4208023E-02 Gb(Abramov) 0.4145963E+00 Vb(Abramov) -0.6144011E+00 Hb(Abramov) -0.1998048E+00 Ex_ueg -0.1118976E+00 Ec_ueg -0.1463590E-01 Delta_ex -0.1042397E+00 Delta_ec 0.1911849E-01 Delta_et -0.2658451E+00 Pxc 0.7645414E+01 Qxc -0.5452297E+01 3,-1 57 3 -1 2.710333 -1.424228 -0.675819 Rho 0.1437616E+00 |GRAD(Rho)| 0.3239394E-13 GRAD(Rho)x -0.2322064E-13 GRAD(Rho)y 0.9401334E-14 GRAD(Rho)z 0.2053739E-13 Laplacian 0.5473076E+00 (-1/4)Del**2(Rho)) -0.1368269E+00 Diamond 0.1070523E+01 Metallicity 0.4967291E+01 Ellipticity 0.5246524E-01 Gb(Abramov) 0.2044945E+00 Vb(Abramov) -0.2721620E+00 Hb(Abramov) -0.6766755E-01 Ex_ueg -0.5562142E-01 Ec_ueg -0.8045368E-02 Delta_ex -0.5834159E-01 Delta_ec 0.1434484E-01 Delta_et -0.1904802E+00 Pxc 0.6913472E+01 Qxc -0.4067077E+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 42 55 51 54 28 48 44 30 47 50 46 45 34 49 32 26 52 33 40 41 39 56 37 57 53 35 36 43 1 2 2 2 2 2 3 3 4 4 4 4 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 15 13 17 19 20 10 16 17 12 18 21 24 18 23 25 1.748086 1.739790 1.902668 1.749106 2.273900 1.940198 1.951218 1.902689 1.741597 2.015358 1.745267 2.045910 2.045192 1.587830 1.952407 2.015415 1.741540 1.745302 1.748881 1.863700 1.862494 1.739629 2.269822 1.941580 1.749094 1.613264 1.496429 1.587797 1.748121 1.739874 1.903187 1.749113 2.275083 1.940911 1.951766 1.903194 1.741631 2.016088 1.745275 2.047255 2.046529 1.588378 1.952967 2.016117 1.741575 1.745308 1.748932 1.864086 1.862875 1.739718 2.271010 1.942300 1.749101 1.613276 1.496438 1.588241 21 21 23 20 27 23 23 23 21 25 20 25 25 22 23 24 21 20 21 23 23 23 27 23 20 22 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 W O W O W O O P O O O O O O O O O O -0.8272 2.3854 -0.9974 2.3526 -0.7881 -0.9431 -0.7841 2.3510 -0.8213 2.4078 -0.7877 2.3869 -0.9971 -0.7973 1.9038 -1.0067 -1.0068 -1.0634 -0.7840 -0.7760 -1.0047 -0.7762 -0.8824 -0.7970 -0.9471 1.9647 2.1078 1.9284 2.1157 1.9664 1.8961 1.9666 2.1162 1.9643 2.0777 1.9664 2.1078 1.9288 1.9621 2.6041 1.9334 1.9329 1.8896 1.9665 1.9649 1.9395 1.9648 1.9116 1.9621 1.8951 4.8276 6.1100 5.0375 6.1379 4.7858 5.0081 4.7816 6.1390 4.8224 6.1284 4.7853 6.1093 5.0366 4.8009 7.6578 5.0415 5.0423 5.1364 4.7816 4.7756 5.0307 4.7759 4.9318 4.8006 5.0134 0.0349 3.3699 0.0315 3.3667 0.0359 0.0389 0.0359 3.3668 0.0346 3.3599 0.0360 3.3692 0.0316 0.0343 0.8343 0.0318 0.0316 0.0374 0.0359 0.0355 0.0345 0.0355 0.0391 0.0343 0.0385 0.0000 14.0269 0.0000 14.0270 0.0000 0.0000 0.0000 14.0270 0.0000 14.0263 0.0000 14.0269 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 W O W O W O O P O O O O O O O O O O -0.861256 2.434038 -0.973766 2.460558 -0.830149 -0.978778 -0.819420 2.460571 -0.862036 2.409541 -0.829636 2.435055 -0.973110 -0.845429 1.989854 -0.968632 -0.969602 -1.047205 -0.819374 -0.834304 -0.961167 -0.834081 -0.954047 -0.845131 -0.982494 -0.748663 1.929040 -0.748213 1.948969 -0.713797 -0.805431 -0.697636 1.949709 -0.746206 1.920072 -0.713675 1.929539 -0.750075 -0.740998 1.633504 -0.755372 -0.753211 -0.791339 -0.697032 -0.728140 -0.770770 -0.727777 -0.876895 -0.740740 -0.804862 -0.741615 2.057097 -0.853113 2.057321 -0.728549 -0.865808 -0.680604 2.053133 -0.744332 2.006215 -0.731542 2.064433 -0.857643 -0.745077 1.656071 -0.830554 -0.830577 -0.848367 -0.675721 -0.735913 -0.835719 -0.734560 -0.836862 -0.747976 -0.869739 -1.27436124 1.56040382 -1.09621260 2.29358643 -23.14438857 24.79809778 2.27010576 -17.70999857 0.85984174 40.85438715 -184.1817 195.1550 -24.6447 -193.5818 -12.8229 -220.0761 Mar10-2024 01:50:49 Nodes: 1 Procs: 1 Mar10-2024 01:50:49 Nodes: 1 Procs: 1 0 Mar10-2024 01:50:50 Nodes: 1 Procs: 1 Mar10-2024 01:50:51 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar10-2024 01:50:52 Nodes: 1 Procs: 1 Mar10-2024 01:50:52 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar10-2024 01:50:53 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -7.08006391 -7.48581497 -7.82743259 -7.95484698 -8.01880241 -8.04111380 -8.06702938 -8.07215888 -8.07843172 -8.08171498 -8.08337039 -8.08447820 -8.08581696 -8.08635214 -8.08682487 -8.08714898 -8.08725760 -8.08730575 -8.08738349 -8.08745150 -8.08749723 -8.08755981 -8.08759769 -8.08764874 GEOMETRY CONVERGED