ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:59:50 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 Mar07-2024 15:59:50 Nodes: 1 Procs: 1 Mar07-2024 15:59:50 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:59:50 Hydrogen (TZP) 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 Mar07-2024 15:59:50 Nodes: 1 Procs: 1 Mar07-2024 15:59:50 Nodes: 1 Procs: 1 0 Mar07-2024 15:59:50 Nodes: 1 Procs: 1 Mar07-2024 15:59:51 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:59:53 Hydrogen (TZP) 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 0.51 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 Mar07-2024 15:59:50 Nodes: 1 Procs: 1 Mar07-2024 15:59:50 Nodes: 1 Procs: 1 0 Mar07-2024 15:59:50 Nodes: 1 Procs: 1 Mar07-2024 15:59:51 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 15:59:53 Nodes: 1 Procs: 1 Mar07-2024 15:59:53 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 15:59:54 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 495.6751999999999 AuxInfo=1/1/N:7;1;2;3;5;8;9;10;6;4/rA:11nOO1O1WO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.1165,1.0815,-.5754;-2.4488,-.4187,1.5329;-2.5937,1.3894,-.5656;1.5581,.2033,-.1115;2.2311,-.0993,-1.7067;-1.5589,-.2168,.0268;2.577,-1.1432,.9611;-2.1408,-1.4037,-1.1316;.1095,-1.0203,.5689;2.375,1.5979,.5876;3.4286,-.8009,.9973;/R:/0/N:7,5,10,2,3,8,1,9,4,6/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1 PW92 == Not Default == Restricted Restricted 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AuxInfo=1/1/N:7;1;2;3;5;8;9;10;6;4/rA:11nOO1O1WO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.0761,1.1308,-.6088;-2.3909,-.4565,1.5739;-2.6596,1.3012,-.5471;1.5277,.204,-.1205;2.2245,-.152,-1.7153;-1.6687,-.1087,-.0285;2.595,-1.1509,.9763;-2.1509,-1.3922,-1.1707;.1208,-.9662,.5681;2.388,1.5808,.6188;3.511,-.8213,1.0377;/R:/0/N:7,5,10,2,3,8,1,9,4,6/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1 6 6 -3.58886590 0.00719190 0.00100000 F 0.00247767 0.00066667 F 0.00719190 0.00247767 0.01725341 0.01000000 F 0.00725638 0.00666667 F Cartesian 495.6751999999999 AuxInfo=1/1/N:7;1;2;3;5;8;9;10;6;4/rA:11nOO1O1WO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.0782,1.1286,-.6168;-2.3893,-.4551,1.5708;-2.6763,1.3101,-.55;1.5261,.1944,-.1173;2.2225,-.1576,-1.714;-1.6725,-.1006,-.0319;2.6122,-1.1593,.9718;-2.1534,-1.3875,-1.1699;.1274,-.9686,.5727;2.3778,1.5741,.6284;3.5242,-.8094,1.04;/R:/0/N:7,5,10,2,3,8,1,9,4,6/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1 7 7 -3.58902737 0.00955142 0.00100000 F 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AuxInfo=1/1/N:7;1;2;3;5;8;9;10;6;4/rA:11nOO1O1WO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.0903,1.1134,-.6354;-2.3605,-.4304,1.5739;-2.7032,1.3097,-.5535;1.5184,.1711,-.1127;2.2152,-.16,-1.7146;-1.671,-.0741,-.0431;2.6417,-1.1775,.9524;-2.1402,-1.3737,-1.1723;.134,-.9779,.5826;2.3428,1.5542,.6564;3.5336,-.7857,1.0501;/R:/0/N:7,5,10,2,3,8,1,9,4,6/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1 9 9 -3.58925397 0.00288502 0.00100000 F 0.00101526 0.00066667 F 0.00288502 0.00101526 0.01099951 0.01000000 F 0.00439698 0.00666667 T Cartesian 495.6751999999999 AuxInfo=1/1/N:7;1;2;3;5;8;9;10;6;4/rA:11nOO1O1WO1WOO1OO1H/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;/rC:-.0945,1.1091,-.6369;-2.3527,-.4194,1.5757;-2.7083,1.3094,-.5575;1.5163,.1662,-.1106;2.2133,-.1576,-1.7141;-1.6697,-.0694,-.0458;2.6476,-1.1804,.9469;-2.1358,-1.373,-1.1721;.1359,-.9823,.584;2.3328,1.5505,.6642;3.5358,-.784,1.05;/R:/0/N:7,5,10,2,3,8,1,9,4,6/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1 10 10 -3.58927583 0.00211414 0.00100000 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 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 -6.460 -6.008 -5.953 -5.899 -5.766 -5.706 -5.648 -5.586 -5.529 -5.422 -1.117 -0.990 -0.328 -0.275 -0.115 0.331 1.023 1.352 1.418 1.485 A A A A A A A A A A A A A A A A A A A A 0.00000000012350 0.00008461229166 0.00009704621829 1 2 3 4 5 6 7 8 9 10 11 8 8 8 8 8 8 8 8 74 74 1 -0.254109 0.788987 -0.300867 -2.602594 -0.002287 1.398797 -2.997716 1.562726 -1.014780 1.996683 -0.160255 -1.540388 3.284813 -1.120884 0.752853 -2.271325 -1.241139 -1.218304 0.637342 -1.486047 0.938895 1.992295 1.325681 1.143953 1.595842 -0.156670 0.209908 -2.026468 0.255980 -0.274043 4.065835 -0.596892 0.487776 1 3 -3 -0.254109 0.788987 -0.300867 Rho 0.3188968E+03 3,-3 2 3 -3 -2.602594 -0.002287 1.398797 Rho 0.3191238E+03 3,-3 3 3 -3 -2.997716 1.562726 -1.014780 Rho 0.3191207E+03 3,-3 4 3 -3 1.996683 -0.160255 -1.540388 Rho 0.3191359E+03 3,-3 5 3 -3 3.284813 -1.120884 0.752853 Rho 0.3187186E+03 3,-3 6 3 -3 -2.271325 -1.241139 -1.218304 Rho 0.3191270E+03 3,-3 7 3 -3 0.637342 -1.486047 0.938895 Rho 0.3191582E+03 3,-3 8 3 -3 1.992295 1.325681 1.143953 Rho 0.3191340E+03 3,-3 9 3 -3 1.595842 -0.156670 0.209908 Rho 0.4361415E+07 3,-3 10 3 -3 -2.026468 0.255980 -0.274043 Rho 0.4361418E+07 3,-3 11 3 -3 4.065835 -0.596892 0.487776 Rho 0.4777759E+00 3,-3 12 3 -1 -2.159311 -0.551287 -0.782879 Rho 0.2140912E+00 |GRAD(Rho)| 0.1429180E-15 GRAD(Rho)x -0.9974660E-16 GRAD(Rho)y -0.8950089E-16 GRAD(Rho)z 0.4965646E-16 Laplacian 0.7903000E+00 (-1/4)Del**2(Rho)) -0.1975750E+00 Diamond 0.2433019E+01 Metallicity 0.6680660E+01 Ellipticity 0.5095633E-02 Gb(Abramov) 0.3517052E+00 Vb(Abramov) -0.5058355E+00 Hb(Abramov) -0.1541302E+00 Ex_ueg -0.9459110E-01 Ec_ueg -0.1266653E-01 Delta_ex -0.9267623E-01 Delta_ec 0.1800949E-01 Delta_et -0.2479419E+00 Pxc 0.7467797E+01 Qxc -0.5145968E+01 3,-1 13 3 -1 -2.337779 0.116408 0.627551 Rho 0.2135265E+00 |GRAD(Rho)| 0.4917582E-15 GRAD(Rho)x -0.3143102E-15 GRAD(Rho)y -0.6205702E-16 GRAD(Rho)z 0.3730740E-15 Laplacian 0.7875237E+00 (-1/4)Del**2(Rho)) -0.1968809E+00 Diamond 0.2415777E+01 Metallicity 0.6674763E+01 Ellipticity 0.5017416E-02 Gb(Abramov) 0.3502762E+00 Vb(Abramov) -0.5036715E+00 Hb(Abramov) -0.1533953E+00 Ex_ueg -0.9425856E-01 Ec_ueg -0.1262831E-01 Delta_ex -0.9228155E-01 Delta_ec 0.1794842E-01 Delta_et -0.2470177E+00 Pxc 0.7464069E+01 Qxc -0.5141487E+01 3,-1 14 3 -1 2.496843 -0.644530 0.485483 Rho 0.1201798E+00 |GRAD(Rho)| 0.4791600E-14 GRAD(Rho)x -0.3185101E-14 GRAD(Rho)y 0.2777536E-14 GRAD(Rho)z -0.2258285E-14 Laplacian 0.4483951E+00 (-1/4)Del**2(Rho)) -0.1120988E+00 Diamond 0.7105525E+00 Metallicity 0.4497847E+01 Ellipticity 0.8878903E-01 Gb(Abramov) 0.1587664E+00 Vb(Abramov) -0.2054340E+00 Hb(Abramov) -0.4666760E-01 Ex_ueg -0.4380197E-01 Ec_ueg -0.6562920E-02 Delta_ex -0.4582877E-01 Delta_ec 0.1234339E-01 Delta_et -0.1592580E+00 Pxc 0.6674159E+01 Qxc -0.3712820E+01 3,-1 15 3 -1 -1.073420 0.527375 -0.283291 Rho 0.1780825E+00 |GRAD(Rho)| 0.1574662E-11 GRAD(Rho)x 0.1513356E-11 GRAD(Rho)y 0.4348114E-12 GRAD(Rho)z -0.1591754E-13 Laplacian 0.7017419E+00 (-1/4)Del**2(Rho)) -0.1754355E+00 Diamond 0.1728246E+01 Metallicity 0.5535259E+01 Ellipticity 0.3964700E-01 Gb(Abramov) 0.2788038E+00 Vb(Abramov) -0.3821721E+00 Hb(Abramov) -0.1033683E+00 Ex_ueg -0.7399689E-01 Ec_ueg -0.1026483E-01 Delta_ex -0.7849190E-01 Delta_ec 0.1676883E-01 Delta_et -0.2272077E+00 Pxc 0.7208779E+01 Qxc -0.4680820E+01 3,-1 16 3 -1 1.079348 -0.872501 0.602509 Rho 0.2111546E+00 |GRAD(Rho)| 0.1343758E-14 GRAD(Rho)x -0.6996899E-15 GRAD(Rho)y -0.1024192E-14 GRAD(Rho)z 0.5168663E-15 Laplacian 0.7978401E+00 (-1/4)Del**2(Rho)) -0.1994600E+00 Diamond 0.2395611E+01 Metallicity 0.6466929E+01 Ellipticity 0.3008968E-01 Gb(Abramov) 0.3479557E+00 Vb(Abramov) -0.4964513E+00 Hb(Abramov) -0.1484956E+00 Ex_ueg -0.9286506E-01 Ec_ueg -0.1246795E-01 Delta_ex -0.9310084E-01 Delta_ec 0.1802478E-01 Delta_et -0.2470808E+00 Pxc 0.7448304E+01 Qxc -0.5165158E+01 3,-1 17 3 -1 0.620308 0.325167 -0.053033 Rho 0.8503253E-01 |GRAD(Rho)| 0.4801598E-16 GRAD(Rho)x -0.3890931E-16 GRAD(Rho)y -0.2813505E-16 GRAD(Rho)z 0.1397604E-18 Laplacian 0.3451085E+00 (-1/4)Del**2(Rho)) -0.8627712E-01 Diamond 0.3518341E+00 Metallicity 0.3283216E+01 Ellipticity 0.1729243E-02 Gb(Abramov) 0.1047291E+00 Vb(Abramov) -0.1231812E+00 Hb(Abramov) -0.1845202E-01 Ex_ueg -0.2761628E-01 Ec_ueg -0.4427682E-02 Delta_ex -0.3237725E-01 Delta_ec 0.9926226E-02 Delta_et -0.1191772E+00 Pxc 0.6237188E+01 Qxc -0.3261789E+01 3,-1 18 3 -1 -2.551320 0.959405 -0.673060 Rho 0.2130873E+00 |GRAD(Rho)| 0.3559407E-15 GRAD(Rho)x 0.2370608E-15 GRAD(Rho)y -0.2088173E-15 GRAD(Rho)z 0.1639856E-15 Laplacian 0.7809061E+00 (-1/4)Del**2(Rho)) -0.1952265E+00 Diamond 0.2388252E+01 Metallicity 0.6708266E+01 Ellipticity 0.7353963E-02 Gb(Abramov) 0.3484229E+00 Vb(Abramov) -0.5016193E+00 Hb(Abramov) -0.1531964E+00 Ex_ueg -0.9400013E-01 Ec_ueg -0.1259859E-01 Delta_ex -0.9144944E-01 Delta_ec 0.1779343E-01 Delta_et -0.2447979E+00 Pxc 0.7461163E+01 Qxc -0.5139505E+01 3,-1 19 3 -1 3.882018 -0.716803 0.548310 Rho 0.3392662E+00 |GRAD(Rho)| 0.5811185E-13 GRAD(Rho)x -0.4668407E-13 GRAD(Rho)y 0.5495785E-14 GRAD(Rho)z -0.3416696E-13 Laplacian -0.1648057E+01 (-1/4)Del**2(Rho)) 0.4120141E+00 Diamond 0.6166307E+01 Metallicity -0.6900418E+01 Ellipticity 0.5350001E-02 Gb(Abramov) 0.1991689E+00 Vb(Abramov) -0.8103519E+00 Hb(Abramov) -0.6111830E+00 Ex_ueg -0.1747589E+00 Ec_ueg -0.2157225E-01 Delta_ex 0.1679615E+00 Delta_ec 0.5743627E-01 Delta_et -0.1396698E+01 Pxc 0.8101098E+01 Qxc 0.2924310E+01 3,-1 20 3 -1 1.810228 -0.158939 -0.733281 Rho 0.2102690E+00 |GRAD(Rho)| 0.8538166E-14 GRAD(Rho)x -0.7527426E-14 GRAD(Rho)y 0.3428189E-14 GRAD(Rho)z 0.2117935E-14 Laplacian 0.7850641E+00 (-1/4)Del**2(Rho)) -0.1962660E+00 Diamond 0.2354414E+01 Metallicity 0.6526295E+01 Ellipticity 0.2166640E-01 Gb(Abramov) 0.3443257E+00 Vb(Abramov) -0.4923853E+00 Hb(Abramov) -0.1480597E+00 Ex_ueg -0.9234612E-01 Ec_ueg -0.1240816E-01 Delta_ex -0.9156822E-01 Delta_ec 0.1785976E-01 Delta_et -0.2451428E+00 Pxc 0.7442372E+01 Qxc -0.5127069E+01 3,-1 21 3 -1 1.807727 0.641878 0.713534 Rho 0.2098560E+00 |GRAD(Rho)| 0.3990728E-15 GRAD(Rho)x -0.1634435E-16 GRAD(Rho)y -0.2805373E-15 GRAD(Rho)z -0.2833562E-15 Laplacian 0.7842830E+00 (-1/4)Del**2(Rho)) -0.1960707E+00 Diamond 0.2346021E+01 Metallicity 0.6511425E+01 Ellipticity 0.2202915E-01 Gb(Abramov) 0.3434971E+00 Vb(Abramov) -0.4909236E+00 Hb(Abramov) -0.1474264E+00 Ex_ueg -0.9210437E-01 Ec_ueg -0.1238029E-01 Delta_ex -0.9142765E-01 Delta_ec 0.1784620E-01 Delta_et -0.2449045E+00 Pxc 0.7439598E+01 Qxc -0.5123089E+01 3,-1 1 2 3 4 5 6 7 8 9 10 17 15 13 18 20 14 16 21 12 19 1 1 2 3 4 4 4 4 6 7 4 6 6 6 5 7 9 10 8 11 2.139504 1.850965 1.788021 1.788742 1.795612 2.019188 1.793708 1.796379 1.786883 0.977154 2.139811 1.851345 1.788037 1.788774 1.795629 2.019972 1.793726 1.796394 1.786902 0.977253 25 22 23 22 22 24 22 23 22 16 1 2 3 4 5 6 7 8 9 10 11 O O O W O W O O O O H -1.0260 -0.9611 -0.9512 2.1569 -0.9423 2.1512 -0.8664 -0.9594 -0.9317 -0.9440 0.2742 1.9307 1.9455 1.9457 2.1458 1.9415 2.1224 1.8721 1.9460 1.9443 1.9412 0.6151 5.0654 4.9869 4.9769 6.2225 4.9727 6.2205 4.9628 4.9846 4.9585 4.9748 0.1108 0.0299 0.0287 0.0287 3.4471 0.0281 3.4798 0.0315 0.0288 0.0289 0.0281 0.0000 0.0000 0.0000 0.0000 14.0277 0.0000 14.0262 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 O O O W O W O O O O H -1.043215 -1.015429 -1.017333 2.399285 -1.005235 2.319899 -0.678573 -1.013576 -0.994630 -1.005616 0.054422 -0.835017 -0.914248 -0.929044 1.946244 -0.913662 1.892168 -0.905206 -0.910278 -0.876272 -0.919891 0.365208 -0.823328 -0.982327 -1.028057 2.068521 -0.992569 2.177213 -0.914778 -0.970463 -0.948340 -0.985647 0.399775 4.85963212 1.08738929 -0.27279623 4.98726955 -32.46696768 8.60704765 -8.95137240 16.20674016 1.65238040 16.26022752 -62.3110 88.4582 -17.8101 -89.0558 -17.1002 -97.8189 Mar07-2024 15:59:50 Nodes: 1 Procs: 1 Mar07-2024 15:59:50 Nodes: 1 Procs: 1 0 Mar07-2024 15:59:50 Nodes: 1 Procs: 1 Mar07-2024 15:59:51 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 15:59:53 Nodes: 1 Procs: 1 Mar07-2024 15:59:53 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 15:59:54 Nodes: 1 Procs: 24 *** (NO TITLE) *** -3 -3.56025222 -3.57828141 -3.58627166 -3.58770680 -3.58862198 -3.58886590 -3.58902737 -3.58910378 -3.58925397 -3.58927583 -3.58930013 -3.58934106 -3.58941720 -3.58952111 -3.58965738 -3.58978324 -3.58982866 -3.58986061 -3.58987407 -3.58987787 -3.58988842 -3.58989919 -3.58991112 -3.58992077 -3.58996494 -3.59004240 -3.58917713 -3.59006214 -3.58936886 -3.59024485 -3.59060229 -3.59083040 -3.59119412 -3.59150379 -3.59254851 -3.59300529 -3.59364662 -3.59426411 -3.59440141 -3.59459150 -3.59472619 -3.59475192 -3.59477442 -3.59479431 -3.59483246 -3.59484045 -3.59484937 -3.59485167 -3.59484247 -3.59483812 -3.59481877 -3.59482135 -3.59479574 -3.59479065 -3.59477793 GEOMETRY CONVERGED