ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 15:00:48 Tungsten (TZP, 4d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 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 Mar08-2024 15:00:48 Nodes: 1 Procs: 1 Mar08-2024 15:00:49 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 15:00:51 Tungsten (TZP, 4d 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) 0.45 0.03 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 Mar08-2024 15:00:48 Nodes: 1 Procs: 1 Mar08-2024 15:00:49 Nodes: 1 Procs: 1 0 Mar08-2024 15:00:51 Nodes: 1 Procs: 1 Mar08-2024 15:00:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 15:00:52 Tungsten (TZP, 4d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 695.5146000000002 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AuxInfo=1/0/N:1;2;5;7;8;9;10;11;12;3;4;6/rA:12nOOWWOWO1O1O1O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;/rC:-2.5289,-.6849,-1.0247;-.906,1.8153,-.2497;-2.6751,1.1366,-.4741;-1.0289,-1.8207,-1.3442;.5426,-.7824,-1.037;.8145,1.0276,-.497;-1.0669,-3.1903,-.2941;1.7179,1.8894,-1.6892;1.7283,1.0927,.966;-3.5403,2.0636,-1.6457;-3.556,1.2557,1.0056;-1.0531,-2.4283,-2.96;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 3 3 -3.72676024 0.00202873 0.00100000 F 0.00084202 0.00066667 F 0.00202873 0.00084202 0.00460308 0.01000000 T 0.00195851 0.00666667 T Cartesian 695.5146000000002 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0.027436 0.001171 46.228163 0.199040 0.421317 0.017981 8.833707 8.785103 93.255977 93.648433 12.548971 0.066002 1995.148069 1999.200185 0.678718 1.045620 1057.756530 55.901631 55.028176 0.244145 -73.147 -69.172 -57.057 72.041 71.820 61.787 -0.002 -0.001 0.001 -0.001 -0.003 0.031 0.007 0.013 -0.104 0.054 0.168 11.504 0.00314992 0.00313717 0.00243430 16.037661 16.071481 16.849252 1.000000 298.150000 6514.0680 6527.5157 11723.8036 1 NOSYM 298.15 45.501 34.565 51.052 131.118 0.889 0.889 25.632 27.410 2.981 2.981 42.135 48.097 695.5146000000002 AuxInfo=1/0/N:1;2;5;7;8;9;10;11;12;3;4;6/rA:12nOOWWOWO1O1O1O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;/rC:-2.5257,-.6821,-1.026;-.9056,1.8107,-.2494;-2.6738,1.136,-.4728;-1.0288,-1.8187,-1.3436;.54,-.7806,-1.0367;.814,1.0265,-.4963;-1.0679,-3.1873,-.2925;1.7135,1.8879,-1.6913;1.7292,1.0921,.9655;-3.5366,2.0613,-1.647;-3.5574,1.2536,1.0051;-1.0528,-2.4253,-2.9593;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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 -9.051 -8.841 -8.827 -8.527 -8.527 -8.506 -8.505 -7.807 -7.806 -7.779 -3.990 -3.833 -3.822 -3.567 -2.651 -2.650 -1.849 -1.756 -1.417 -1.410 A A A A A A A A A A A A A A A A A A A A 0.00000000015253 0.00013336328908 0.00013195536727 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 8 8 8 8 8 74 74 74 -2.525677 -0.682096 -1.026002 -0.905607 1.810666 -0.249361 0.539959 -0.780619 -1.036716 -1.067884 -3.187261 -0.292544 1.713492 1.887941 -1.691273 1.729155 1.092103 0.965538 -3.536619 2.061262 -1.646958 -3.557408 1.253624 1.005146 -1.052800 -2.425292 -2.959336 -2.673824 1.136036 -0.472814 -1.028761 -1.818719 -1.343562 0.814037 1.026450 -0.496346 1 3 -3 -2.525677 -0.682096 -1.026002 Rho 0.3188374E+03 3,-3 2 3 -3 -0.905607 1.810666 -0.249361 Rho 0.3188379E+03 3,-3 3 3 -3 0.539959 -0.780619 -1.036716 Rho 0.3188360E+03 3,-3 4 3 -3 -1.067884 -3.187261 -0.292544 Rho 0.3194102E+03 3,-3 5 3 -3 1.713492 1.887941 -1.691273 Rho 0.3194104E+03 3,-3 6 3 -3 1.729155 1.092103 0.965538 Rho 0.3194105E+03 3,-3 7 3 -3 -3.536619 2.061262 -1.646958 Rho 0.3194103E+03 3,-3 8 3 -3 -3.557408 1.253624 1.005146 Rho 0.3194107E+03 3,-3 9 3 -3 -1.052800 -2.425292 -2.959336 Rho 0.3194106E+03 3,-3 10 3 -3 -2.673824 1.136036 -0.472814 Rho 0.4361414E+07 3,-3 11 3 -3 -1.028761 -1.818719 -1.343562 Rho 0.4361414E+07 3,-3 12 3 -3 0.814037 1.026450 -0.496346 Rho 0.4361414E+07 3,-3 13 3 +1 -0.963662 0.116160 -0.771070 Rho 0.9158005E-02 |GRAD(Rho)| 0.3668715E-17 GRAD(Rho)x 0.3608360E-17 GRAD(Rho)y 0.1829591E-18 GRAD(Rho)z -0.6369688E-18 Laplacian 0.2899992E-01 (-1/4)Del**2(Rho)) -0.7249981E-02 Diamond 0.6478198E-03 Metallicity 0.9525427E+00 Ellipticity -0.1343685E+01 Gb(Abramov) 0.5984307E-02 Vb(Abramov) -0.4718632E-02 Hb(Abramov) 0.1265674E-02 Ex_ueg -0.1415097E-02 Ec_ueg -0.3300154E-03 Delta_ex -0.1264220E-02 Delta_ec 0.2618101E-03 Delta_et -0.1934994E-02 Pxc 0.4287973E+01 Qxc -0.4828768E+01 3,+1 14 3 -1 -2.581609 0.168098 -0.766835 Rho 0.1500693E+00 |GRAD(Rho)| 0.1741574E-14 GRAD(Rho)x -0.1585307E-15 GRAD(Rho)y 0.1644653E-14 GRAD(Rho)z 0.5505104E-15 Laplacian 0.6356761E+00 (-1/4)Del**2(Rho)) -0.1589190E+00 Diamond 0.1284547E+01 Metallicity 0.4594062E+01 Ellipticity 0.2164661E-01 Gb(Abramov) 0.2276267E+00 Vb(Abramov) -0.2963343E+00 Hb(Abramov) -0.6870763E-01 Ex_ueg -0.5889893E-01 Ec_ueg -0.8447948E-02 Delta_ex -0.6822992E-01 Delta_ec 0.1604914E-01 Delta_et -0.2134804E+00 Pxc 0.6971980E+01 Qxc -0.4251313E+01 3,-1 15 3 -1 -0.108039 1.432942 -0.368623 Rho 0.1501301E+00 |GRAD(Rho)| 0.5326386E-15 GRAD(Rho)x -0.4471250E-15 GRAD(Rho)y 0.2863785E-15 GRAD(Rho)z 0.4207721E-16 Laplacian 0.6358297E+00 (-1/4)Del**2(Rho)) -0.1589574E+00 Diamond 0.1285540E+01 Metallicity 0.4596055E+01 Ellipticity 0.2188838E-01 Gb(Abramov) 0.2277345E+00 Vb(Abramov) -0.2965115E+00 Hb(Abramov) -0.6877703E-01 Ex_ueg -0.5893075E-01 Ec_ueg -0.8451841E-02 Delta_ex -0.6825377E-01 Delta_ec 0.1605240E-01 Delta_et -0.2135380E+00 Pxc 0.6972534E+01 Qxc -0.4251935E+01 3,-1 16 3 -1 1.313033 1.063604 0.296347 Rho 0.2521186E+00 |GRAD(Rho)| 0.2492755E-15 GRAD(Rho)x 0.1546072E-15 GRAD(Rho)y -0.2940898E-16 GRAD(Rho)z 0.1933132E-15 Laplacian 0.8883299E+00 (-1/4)Del**2(Rho)) -0.2220825E+00 Diamond 0.3350430E+01 Metallicity 0.7805132E+01 Ellipticity 0.1296835E-01 Gb(Abramov) 0.4369521E+00 Vb(Abramov) -0.6518218E+00 Hb(Abramov) -0.2148697E+00 Ex_ueg -0.1176318E+00 Ec_ueg -0.1528085E-01 Delta_ex -0.1088053E+00 Delta_ec 0.1948464E-01 Delta_et -0.2709577E+00 Pxc 0.7697987E+01 Qxc -0.5584156E+01 3,-1 17 3 -1 1.304531 1.494891 -1.143446 Rho 0.2520897E+00 |GRAD(Rho)| 0.6076467E-15 GRAD(Rho)x -0.2545707E-15 GRAD(Rho)y -0.3405479E-15 GRAD(Rho)z 0.4341145E-15 Laplacian 0.8884487E+00 (-1/4)Del**2(Rho)) -0.2221122E+00 Diamond 0.3350541E+01 Metallicity 0.7802597E+01 Ellipticity 0.1291833E-01 Gb(Abramov) 0.4369168E+00 Vb(Abramov) -0.6517213E+00 Hb(Abramov) -0.2148046E+00 Ex_ueg -0.1176138E+00 Ec_ueg -0.1527884E-01 Delta_ex -0.1088172E+00 Delta_ec 0.1948905E-01 Delta_et -0.2710234E+00 Pxc 0.7697827E+01 Qxc -0.5583505E+01 3,-1 18 3 -1 -3.155621 1.201510 0.328650 Rho 0.2521048E+00 |GRAD(Rho)| 0.4679671E-12 GRAD(Rho)x 0.2478251E-12 GRAD(Rho)y -0.3899724E-13 GRAD(Rho)z -0.3950382E-12 Laplacian 0.8882565E+00 (-1/4)Del**2(Rho)) -0.2220641E+00 Diamond 0.3350046E+01 Metallicity 0.7805069E+01 Ellipticity 0.1295250E-01 Gb(Abramov) 0.4369137E+00 Vb(Abramov) -0.6517633E+00 Hb(Abramov) -0.2148496E+00 Ex_ueg -0.1176233E+00 Ec_ueg -0.1527990E-01 Delta_ex -0.1087953E+00 Delta_ec 0.1948436E-01 Delta_et -0.2709581E+00 Pxc 0.7697911E+01 Qxc -0.5583725E+01 3,-1 19 3 -1 -3.144334 1.639202 -1.108606 Rho 0.2520806E+00 |GRAD(Rho)| 0.9406174E-13 GRAD(Rho)x 0.4873641E-13 GRAD(Rho)y -0.5103920E-13 GRAD(Rho)z 0.6218821E-13 Laplacian 0.8882807E+00 (-1/4)Del**2(Rho)) -0.2220702E+00 Diamond 0.3349870E+01 Metallicity 0.7803604E+01 Ellipticity 0.1286305E-01 Gb(Abramov) 0.4368714E+00 Vb(Abramov) -0.6516726E+00 Hb(Abramov) -0.2148012E+00 Ex_ueg -0.1176082E+00 Ec_ueg -0.1527820E-01 Delta_ex -0.1087961E+00 Delta_ec 0.1948653E-01 Delta_et -0.2709927E+00 Pxc 0.7697776E+01 Qxc -0.5583145E+01 3,-1 20 3 -1 -0.200387 -1.255084 -1.176923 Rho 0.1501359E+00 |GRAD(Rho)| 0.8388205E-14 GRAD(Rho)x 0.4592138E-15 GRAD(Rho)y -0.2153375E-14 GRAD(Rho)z -0.8094077E-14 Laplacian 0.6361003E+00 (-1/4)Del**2(Rho)) -0.1590251E+00 Diamond 0.1286304E+01 Metallicity 0.4594396E+01 Ellipticity 0.2181946E-01 Gb(Abramov) 0.2277874E+00 Vb(Abramov) -0.2965497E+00 Hb(Abramov) -0.6876234E-01 Ex_ueg -0.5893380E-01 Ec_ueg -0.8452213E-02 Delta_ex -0.6828503E-01 Delta_ec 0.1606187E-01 Delta_et -0.2136716E+00 Pxc 0.6972587E+01 Qxc -0.4251374E+01 3,-1 21 3 -1 -1.050076 -2.563692 -0.774948 Rho 0.2520773E+00 |GRAD(Rho)| 0.9765802E-15 GRAD(Rho)x -0.1092673E-16 GRAD(Rho)y -0.7693499E-15 GRAD(Rho)z 0.6014069E-15 Laplacian 0.8885983E+00 (-1/4)Del**2(Rho)) -0.2221496E+00 Diamond 0.3350652E+01 Metallicity 0.7800644E+01 Ellipticity 0.1302943E-01 Gb(Abramov) 0.4369180E+00 Vb(Abramov) -0.6516865E+00 Hb(Abramov) -0.2147684E+00 Ex_ueg -0.1176061E+00 Ec_ueg -0.1527797E-01 Delta_ex -0.1088329E+00 Delta_ec 0.1949035E-01 Delta_et -0.2710306E+00 Pxc 0.7697758E+01 Qxc -0.5583936E+01 3,-1 22 3 -1 -1.041905 -2.150777 -2.220149 Rho 0.2520585E+00 |GRAD(Rho)| 0.4641325E-15 GRAD(Rho)x 0.8123046E-17 GRAD(Rho)y 0.7226207E-16 GRAD(Rho)z 0.4584007E-15 Laplacian 0.8880211E+00 (-1/4)Del**2(Rho)) -0.2220053E+00 Diamond 0.3348312E+01 Metallicity 0.7804746E+01 Ellipticity 0.1292649E-01 Gb(Abramov) 0.4367860E+00 Vb(Abramov) -0.6515667E+00 Hb(Abramov) -0.2147807E+00 Ex_ueg -0.1175945E+00 Ec_ueg -0.1527666E-01 Delta_ex -0.1087607E+00 Delta_ec 0.1947934E-01 Delta_et -0.2708827E+00 Pxc 0.7697654E+01 Qxc -0.5583388E+01 3,-1 23 3 -1 -1.818187 -1.203167 -1.171044 Rho 0.1500866E+00 |GRAD(Rho)| 0.3010178E-13 GRAD(Rho)x -0.2199079E-13 GRAD(Rho)y -0.1966848E-13 GRAD(Rho)z -0.5972694E-14 Laplacian 0.6357159E+00 (-1/4)Del**2(Rho)) -0.1589290E+00 Diamond 0.1284802E+01 Metallicity 0.4594657E+01 Ellipticity 0.2187565E-01 Gb(Abramov) 0.2276567E+00 Vb(Abramov) -0.2963844E+00 Hb(Abramov) -0.6872770E-01 Ex_ueg -0.5890798E-01 Ec_ueg -0.8449055E-02 Delta_ex -0.6823608E-01 Delta_ec 0.1604961E-01 Delta_et -0.2134899E+00 Pxc 0.6972138E+01 Qxc -0.4251572E+01 3,-1 24 3 -1 0.654833 0.065315 -0.783592 Rho 0.1501389E+00 |GRAD(Rho)| 0.5430428E-13 GRAD(Rho)x 0.1045551E-13 GRAD(Rho)y 0.5104611E-13 GRAD(Rho)z 0.1529482E-13 Laplacian 0.6361140E+00 (-1/4)Del**2(Rho)) -0.1590285E+00 Diamond 0.1286406E+01 Metallicity 0.4594449E+01 Ellipticity 0.2167722E-01 Gb(Abramov) 0.2277937E+00 Vb(Abramov) -0.2965589E+00 Hb(Abramov) -0.6876523E-01 Ex_ueg -0.5893536E-01 Ec_ueg -0.8452404E-02 Delta_ex -0.6828726E-01 Delta_ec 0.1606291E-01 Delta_et -0.2136878E+00 Pxc 0.6972614E+01 Qxc -0.4251239E+01 3,-1 25 3 -1 -1.726618 1.483819 -0.357742 Rho 0.1502765E+00 |GRAD(Rho)| 0.7344698E-14 GRAD(Rho)x 0.3778390E-14 GRAD(Rho)y -0.3559463E-14 GRAD(Rho)z 0.5196015E-14 Laplacian 0.6363734E+00 (-1/4)Del**2(Rho)) -0.1590934E+00 Diamond 0.1288259E+01 Metallicity 0.4599593E+01 Ellipticity 0.2168865E-01 Gb(Abramov) 0.2280230E+00 Vb(Abramov) -0.2969527E+00 Hb(Abramov) -0.6892967E-01 Ex_ueg -0.5900738E-01 Ec_ueg -0.8461214E-02 Delta_ex -0.6832965E-01 Delta_ec 0.1606424E-01 Delta_et -0.2137289E+00 Pxc 0.6973867E+01 Qxc -0.4253525E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 14 23 25 15 19 18 20 21 22 24 17 16 1 1 2 2 3 3 4 4 4 5 6 6 3 4 3 6 10 11 5 7 12 6 8 9 1.906192 1.906178 1.905689 1.906089 1.725999 1.725953 1.905961 1.726001 1.726046 1.905942 1.725989 1.725936 1.906432 1.906418 1.905928 1.906327 1.726068 1.726024 1.906200 1.726071 1.726117 1.906181 1.726057 1.726006 23 23 23 23 21 21 23 21 21 23 21 21 1 2 3 4 5 6 7 8 9 10 11 12 O O W W O W O O O O O O -0.9992 -0.9989 2.4606 2.4612 -0.9991 2.4615 -0.7310 -0.7311 -0.7310 -0.7310 -0.7309 -0.7311 1.9412 1.9413 2.0674 2.0671 1.9411 2.0671 1.9760 1.9759 1.9760 1.9760 1.9760 1.9760 5.0229 5.0225 6.1106 6.1106 5.0230 6.1103 4.7163 4.7164 4.7162 4.7163 4.7161 4.7164 0.0350 0.0351 3.3355 3.3351 0.0350 3.3351 0.0388 0.0388 0.0388 0.0388 0.0388 0.0387 0.0000 0.0000 14.0259 14.0259 0.0000 14.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 O O W W O W O O O O O O -0.923044 -0.922676 2.445296 2.445792 -0.923062 2.445699 -0.761490 -0.761511 -0.761125 -0.761453 -0.761125 -0.761301 -0.712768 -0.712557 1.958876 1.959263 -0.712632 1.959187 -0.623740 -0.623836 -0.622623 -0.623511 -0.622819 -0.622838 -0.985135 -0.986812 2.138189 2.138294 -0.987170 2.143663 -0.577699 -0.578892 -0.576403 -0.576524 -0.576084 -0.575427 -0.00328877 0.00088195 -0.01317551 0.01360838 -1.74984645 0.05085187 0.07447117 -1.38028421 -1.30097395 3.13013065 -88.4500 88.9537 -21.2759 -79.1388 -1.4976 -101.4085 Mar08-2024 15:00:48 Nodes: 1 Procs: 1 Mar08-2024 15:00:49 Nodes: 1 Procs: 1 0 Mar08-2024 15:00:51 Nodes: 1 Procs: 1 Mar08-2024 15:00:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 15:00:52 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -3.72638209 -3.72674812 -3.72676024 -3.72669550 GEOMETRY CONVERGED