ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 03:27:14 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.37 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 Mar01-2024 03:27:14 Nodes: 1 Procs: 1 Mar01-2024 03:27:15 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 03:27:15 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 1.27 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 Mar01-2024 03:27:14 Nodes: 1 Procs: 1 Mar01-2024 03:27:15 Nodes: 1 Procs: 1 0 Mar01-2024 03:27:15 Nodes: 1 Procs: 1 Mar01-2024 03:27:16 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 03:27:17 Hydrogen (TZP) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.02 0.47 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 Mar01-2024 03:27:14 Nodes: 1 Procs: 1 Mar01-2024 03:27:15 Nodes: 1 Procs: 1 0 Mar01-2024 03:27:15 Nodes: 1 Procs: 1 Mar01-2024 03:27:16 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar01-2024 03:27:17 Nodes: 1 Procs: 1 Mar01-2024 03:27:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 03:27:18 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1439.027399999999 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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.O ADF 2019 Mar01-2024 03:27:17 1 1 Oxygen TZP 1s t21.W ADF 2019 Mar01-2024 03:27:16 1 1 Tungsten TZP 4d t21.H ADF 2019 Mar01-2024 03:27:15 1 1 Hydrogen TZP 1 1 -9.23455547 0.02554723 0.00100000 F 0.00659766 0.00066667 F 0.02554723 0.00659766 0.04373682 0.01000000 F 0.01577115 0.00666667 F Cartesian 1439.027399999999 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3.593855 0.406857 -0.327327 Rho 0.3189394E+03 3,-3 12 3 -3 -3.278143 -2.452240 2.382346 Rho 0.3193077E+03 3,-3 13 3 -3 4.094459 2.003076 2.146925 Rho 0.3192452E+03 3,-3 14 3 -3 4.212522 3.214478 -0.396968 Rho 0.3192534E+03 3,-3 15 3 -3 -1.747915 3.054848 -1.301077 Rho 0.3189816E+03 3,-3 16 3 -3 0.147676 -3.217889 -1.964900 Rho 0.3192438E+03 3,-3 17 3 -3 -4.317925 -2.117093 -0.267784 Rho 0.3187412E+03 3,-3 18 3 -3 -2.916242 0.565388 -1.896753 Rho 0.3192803E+03 3,-3 19 3 -3 -0.832169 -1.992194 1.007776 Rho 0.3190646E+03 3,-3 20 3 -3 2.128598 -0.494969 1.732036 Rho 0.3192779E+03 3,-3 21 3 -3 -0.841983 1.586167 0.433215 Rho 0.3190496E+03 3,-3 22 3 -3 0.035548 3.114836 -0.466878 Rho 0.4361415E+07 3,-3 23 3 -3 -0.226991 -3.481986 -0.256455 Rho 0.4361416E+07 3,-3 24 3 -3 -2.714993 -1.900923 0.829817 Rho 0.4361416E+07 3,-3 25 3 -3 3.352314 2.018564 0.554087 Rho 0.4361417E+07 3,-3 26 3 -3 2.683348 -1.358151 0.298082 Rho 0.4361415E+07 3,-3 27 3 -3 -2.601539 1.523607 -0.458341 Rho 0.4361415E+07 3,-3 28 3 -3 1.429360 -1.883715 -1.830441 Rho 0.4529571E+00 3,-3 29 3 -3 -4.173478 -2.754144 -0.995850 Rho 0.4669851E+00 3,-3 30 3 -1 -2.139468 2.334478 -0.898507 Rho 0.1445550E+00 |GRAD(Rho)| 0.1422051E-12 GRAD(Rho)x -0.3427746E-14 GRAD(Rho)y 0.1025278E-12 GRAD(Rho)z -0.9848136E-13 Laplacian 0.5423357E+00 (-1/4)Del**2(Rho)) -0.1355839E+00 Diamond 0.1064240E+01 Metallicity 0.5059027E+01 Ellipticity 0.8095931E-01 Gb(Abramov) 0.2047097E+00 Vb(Abramov) -0.2738355E+00 Hb(Abramov) -0.6912580E-01 Ex_ueg -0.5603112E-01 Ec_ueg -0.8095873E-02 Delta_ex -0.5785147E-01 Delta_ec 0.1412836E-01 Delta_et -0.1876179E+00 Pxc 0.6920948E+01 Qxc -0.4094706E+01 3,-1 31 3 -1 -1.667793 1.561314 0.012766 Rho 0.1371011E+00 |GRAD(Rho)| 0.2996153E-14 GRAD(Rho)x -0.2609553E-14 GRAD(Rho)y 0.1354733E-14 GRAD(Rho)z -0.5760773E-15 Laplacian 0.4959252E+00 (-1/4)Del**2(Rho)) -0.1239813E+00 Diamond 0.8991255E+00 Metallicity 0.5065225E+01 Ellipticity 0.8706312E-01 Gb(Abramov) 0.1873197E+00 Vb(Abramov) -0.2506582E+00 Hb(Abramov) -0.6333843E-01 Ex_ueg -0.5221234E-01 Ec_ueg -0.7622986E-02 Delta_ex -0.5206695E-01 Delta_ec 0.1280367E-01 Delta_et -0.1680887E+00 Pxc 0.6849329E+01 Qxc -0.4066565E+01 3,-1 32 3 +1 -1.274344 2.328185 -0.440554 Rho 0.4853503E-01 |GRAD(Rho)| 0.9437235E-16 GRAD(Rho)x -0.7053573E-17 GRAD(Rho)y 0.8072893E-16 GRAD(Rho)z -0.4836557E-16 Laplacian 0.1729396E+00 (-1/4)Del**2(Rho)) -0.4323491E-01 Diamond 0.3930778E-01 Metallicity 0.2573223E+01 Ellipticity -0.2835396E+01 Gb(Abramov) 0.4736545E-01 Vb(Abramov) -0.5149599E-01 Hb(Abramov) -0.4130542E-02 Ex_ueg -0.1307551E-01 Ec_ueg -0.2334057E-02 Delta_ex -0.1211615E-01 Delta_ec 0.1560264E-02 Delta_et -0.1539260E-01 Pxc 0.5602054E+01 Qxc -0.7765448E+01 3,+1 33 3 -1 -0.911480 3.072845 -0.901846 Rho 0.1359222E+00 |GRAD(Rho)| 0.8703092E-15 GRAD(Rho)x 0.8333042E-15 GRAD(Rho)y 0.7455415E-16 GRAD(Rho)z 0.2397578E-15 Laplacian 0.5105886E+00 (-1/4)Del**2(Rho)) -0.1276472E+00 Diamond 0.9285180E+00 Metallicity 0.4849450E+01 Ellipticity 0.7684572E-01 Gb(Abramov) 0.1882679E+00 Vb(Abramov) -0.2488886E+00 Hb(Abramov) -0.6062070E-01 Ex_ueg -0.5161454E-01 Ec_ueg -0.7548515E-02 Delta_ex -0.5363453E-01 Delta_ec 0.1346062E-01 Delta_et -0.1769812E+00 Pxc 0.6837709E+01 Qxc -0.3984551E+01 3,-1 34 3 +1 1.174834 -2.406425 -1.014608 Rho 0.1395613E-01 |GRAD(Rho)| 0.2379158E-13 GRAD(Rho)x -0.1580055E-13 GRAD(Rho)y -0.9384238E-14 GRAD(Rho)z -0.1511020E-13 Laplacian 0.5870488E-01 (-1/4)Del**2(Rho)) -0.1467622E-01 Diamond 0.2777692E-02 Metallicity 0.9496142E+00 Ellipticity -0.1456261E+01 Gb(Abramov) 0.1210694E-01 Vb(Abramov) -0.9537656E-02 Hb(Abramov) 0.2569282E-02 Ex_ueg -0.2481637E-02 Ec_ueg -0.5506073E-03 Delta_ex -0.2976017E-02 Delta_ec 0.7128065E-03 Delta_et -0.5578882E-02 Pxc 0.4507091E+01 Qxc -0.4175070E+01 3,+1 35 3 -1 0.694417 -3.144159 0.083609 Rho 0.1348615E+00 |GRAD(Rho)| 0.1181789E-15 GRAD(Rho)x -0.9950265E-16 GRAD(Rho)y 0.3646307E-16 GRAD(Rho)z 0.5230598E-16 Laplacian 0.5565100E+00 (-1/4)Del**2(Rho)) -0.1391275E+00 Diamond 0.1002835E+01 Metallicity 0.4391574E+01 Ellipticity 0.6684924E-02 Gb(Abramov) 0.1945831E+00 Vb(Abramov) -0.2500387E+00 Hb(Abramov) -0.5545562E-01 Ex_ueg -0.5107822E-01 Ec_ueg -0.7481594E-02 Delta_ex -0.5835104E-01 Delta_ec 0.1470474E-01 Delta_et -0.1931096E+00 Pxc 0.6827184E+01 Qxc -0.3968180E+01 3,-1 36 3 -1 0.977286 -2.341163 -1.833735 Rho 0.3178511E-01 |GRAD(Rho)| 0.8553905E-16 GRAD(Rho)x 0.7894403E-16 GRAD(Rho)y 0.3271652E-16 GRAD(Rho)z 0.3794670E-17 Laplacian 0.9958354E-01 (-1/4)Del**2(Rho)) -0.2489588E-01 Diamond 0.3919823E-01 Metallicity 0.2206980E+01 Ellipticity 0.5077613E-01 Gb(Abramov) 0.2575471E-01 Vb(Abramov) -0.2661354E-01 Hb(Abramov) -0.8588266E-03 Ex_ueg -0.7436182E-02 Ec_ueg -0.1436048E-02 Delta_ex -0.8268091E-02 Delta_ec 0.4655584E-02 Delta_et -0.4341484E-01 Pxc 0.5178228E+01 Qxc -0.1775951E+01 3,-1 37 3 -1 -3.549266 -2.033968 0.230097 Rho 0.1416517E+00 |GRAD(Rho)| 0.6205400E-16 GRAD(Rho)x 0.2993753E-16 GRAD(Rho)y 0.4919229E-16 GRAD(Rho)z 0.2312061E-16 Laplacian 0.5268106E+00 (-1/4)Del**2(Rho)) -0.1317026E+00 Diamond 0.1024848E+01 Metallicity 0.5034950E+01 Ellipticity 0.1385664E+00 Gb(Abramov) 0.1983211E+00 Vb(Abramov) -0.2649396E+00 Hb(Abramov) -0.6661849E-01 Ex_ueg -0.5453570E-01 Ec_ueg -0.7911265E-02 Delta_ex -0.5609021E-01 Delta_ec 0.1409821E-01 Delta_et -0.1872834E+00 Pxc 0.6893424E+01 Qxc -0.3978533E+01 3,-1 38 3 -1 -1.257814 -3.433173 -0.309659 Rho 0.1450646E+00 |GRAD(Rho)| 0.1238858E-15 GRAD(Rho)x -0.7424074E-16 GRAD(Rho)y -0.9715976E-16 GRAD(Rho)z -0.1989935E-16 Laplacian 0.5298344E+00 (-1/4)Del**2(Rho)) -0.1324586E+00 Diamond 0.1052258E+01 Metallicity 0.5208852E+01 Ellipticity 0.8259734E-01 Gb(Abramov) 0.2032986E+00 Vb(Abramov) -0.2741386E+00 Hb(Abramov) -0.7083999E-01 Ex_ueg -0.5629462E-01 Ec_ueg -0.8128328E-02 Delta_ex -0.5665130E-01 Delta_ec 0.1394233E-01 Delta_et -0.1855717E+00 Pxc 0.6925732E+01 Qxc -0.4063260E+01 3,-1 39 3 +1 -1.419123 -2.741139 0.278224 Rho 0.4910932E-01 |GRAD(Rho)| 0.1385834E-15 GRAD(Rho)x 0.1242038E-15 GRAD(Rho)y -0.5139163E-16 GRAD(Rho)z -0.3372951E-16 Laplacian 0.1894233E+00 (-1/4)Del**2(Rho)) -0.4735582E-01 Diamond 0.4692437E-01 Metallicity 0.2395814E+01 Ellipticity -0.2974686E+01 Gb(Abramov) 0.5047983E-01 Vb(Abramov) -0.5360385E-01 Hb(Abramov) -0.3124013E-02 Ex_ueg -0.1328221E-01 Ec_ueg -0.2365700E-02 Delta_ex -0.1345635E-01 Delta_ec 0.1957598E-02 Delta_et -0.1955272E-01 Pxc 0.5614494E+01 Qxc -0.6873906E+01 3,+1 40 3 -1 0.534256 3.074088 -1.275225 Rho 0.2321164E+00 |GRAD(Rho)| 0.1092764E-15 GRAD(Rho)x 0.4244652E-16 GRAD(Rho)y 0.2399475E-16 GRAD(Rho)z 0.9779504E-16 Laplacian 0.8520098E+00 (-1/4)Del**2(Rho)) -0.2130024E+00 Diamond 0.2892376E+01 Metallicity 0.7090522E+01 Ellipticity 0.2840871E-01 Gb(Abramov) 0.3937180E+00 Vb(Abramov) -0.5744337E+00 Hb(Abramov) -0.1807156E+00 Ex_ueg -0.1053560E+00 Ec_ueg -0.1389584E-01 Delta_ex -0.1020353E+00 Delta_ec 0.1898540E-01 Delta_et -0.2625497E+00 Pxc 0.7581838E+01 Qxc -0.5374411E+01 3,-1 41 3 -1 0.855668 2.813542 0.148448 Rho 0.1127704E+00 |GRAD(Rho)| 0.3592663E-13 GRAD(Rho)x 0.1541194E-13 GRAD(Rho)y -0.3243810E-13 GRAD(Rho)z 0.9823753E-15 Laplacian 0.4701436E+00 (-1/4)Del**2(Rho)) -0.1175359E+00 Diamond 0.6896549E+00 Metallicity 0.3858111E+01 Ellipticity 0.2442142E-01 Gb(Abramov) 0.1539350E+00 Vb(Abramov) -0.1903341E+00 Hb(Abramov) -0.3639912E-01 Ex_ueg -0.4023883E-01 Ec_ueg -0.6104929E-02 Delta_ex -0.4732880E-01 Delta_ec 0.1311978E-01 Delta_et -0.1672913E+00 Pxc 0.6591203E+01 Qxc -0.3607438E+01 3,-1 42 3 -1 2.049955 -2.156883 0.333994 Rho 0.1488571E+00 |GRAD(Rho)| 0.3905755E-15 GRAD(Rho)x -0.3501160E-15 GRAD(Rho)y -0.1596488E-15 GRAD(Rho)z -0.6693508E-16 Laplacian 0.6142581E+00 (-1/4)Del**2(Rho)) -0.1535645E+00 Diamond 0.1244797E+01 Metallicity 0.4690416E+01 Ellipticity 0.2758088E-01 Gb(Abramov) 0.2224233E+00 Vb(Abramov) -0.2912820E+00 Hb(Abramov) -0.6885874E-01 Ex_ueg -0.5826543E-01 Ec_ueg -0.8370390E-02 Delta_ex -0.6595626E-01 Delta_ec 0.1581933E-01 Delta_et -0.2108282E+00 Pxc 0.6960899E+01 Qxc -0.4169347E+01 3,-1 43 3 -1 1.573904 -1.722012 -1.768776 Rho 0.3244476E+00 |GRAD(Rho)| 0.1537640E-11 GRAD(Rho)x 0.1301243E-11 GRAD(Rho)y 0.7442431E-12 GRAD(Rho)z 0.3423566E-12 Laplacian -0.1622849E+01 (-1/4)Del**2(Rho)) 0.4057122E+00 Diamond 0.5755034E+01 Metallicity -0.6504931E+01 Ellipticity 0.5484308E-02 Gb(Abramov) 0.1693802E+00 Vb(Abramov) -0.7444726E+00 Hb(Abramov) -0.5750924E+00 Ex_ueg -0.1646561E+00 Ec_ueg -0.2047262E-01 Delta_ex 0.1625261E+00 Delta_ec 0.5654794E-01 Delta_et -0.1350221E+01 Pxc 0.8042746E+01 Qxc 0.2874130E+01 3,-1 44 3 -1 2.401846 2.304921 0.626476 Rho 0.1714645E+00 |GRAD(Rho)| 0.1559842E-12 GRAD(Rho)x 0.1491892E-12 GRAD(Rho)y -0.4523451E-13 GRAD(Rho)z -0.5244110E-14 Laplacian 0.6982183E+00 (-1/4)Del**2(Rho)) -0.1745546E+00 Diamond 0.1647821E+01 Metallicity 0.5222905E+01 Ellipticity 0.3243028E-01 Gb(Abramov) 0.2683167E+00 Vb(Abramov) -0.3620789E+00 Hb(Abramov) -0.9376214E-01 Ex_ueg -0.7035321E-01 Ec_ueg -0.9831427E-02 Delta_ex -0.7739675E-01 Delta_ec 0.1692155E-01 Delta_et -0.2285556E+00 Pxc 0.7155951E+01 Qxc -0.4573857E+01 3,-1 45 3 -1 -3.395513 1.952870 -0.156243 Rho 0.2303918E+00 |GRAD(Rho)| 0.9714416E-15 GRAD(Rho)x 0.9483516E-15 GRAD(Rho)y -0.3680866E-16 GRAD(Rho)z -0.2072995E-15 Laplacian 0.8462842E+00 (-1/4)Del**2(Rho)) -0.2115711E+00 Diamond 0.2843412E+01 Metallicity 0.7050318E+01 Ellipticity 0.2989589E-01 Gb(Abramov) 0.3896546E+00 Vb(Abramov) -0.5677381E+00 Hb(Abramov) -0.1780835E+00 Ex_ueg -0.1043136E+00 Ec_ueg -0.1377746E-01 Delta_ex -0.1011315E+00 Delta_ec 0.1886010E-01 Delta_et -0.2605700E+00 Pxc 0.7571328E+01 Qxc -0.5362195E+01 3,-1 46 3 -1 -2.719849 0.682434 0.212698 Rho 0.1044563E+00 |GRAD(Rho)| 0.1507522E-12 GRAD(Rho)x 0.9433179E-13 GRAD(Rho)y -0.1171628E-12 GRAD(Rho)z 0.1003072E-13 Laplacian 0.4322127E+00 (-1/4)Del**2(Rho)) -0.1080532E+00 Diamond 0.5790756E+00 Metallicity 0.3693799E+01 Ellipticity 0.3029404E-01 Gb(Abramov) 0.1385566E+00 Vb(Abramov) -0.1690599E+00 Hb(Abramov) -0.3050339E-01 Ex_ueg -0.3633271E-01 Ec_ueg -0.5595779E-02 Delta_ex -0.4275314E-01 Delta_ec 0.1229646E-01 Delta_et -0.1545305E+00 Pxc 0.6492878E+01 Qxc -0.3476867E+01 3,-1 47 3 -1 3.509795 -1.794516 0.472782 Rho 0.2319699E+00 |GRAD(Rho)| 0.1431371E-13 GRAD(Rho)x 0.4940601E-14 GRAD(Rho)y -0.6217249E-14 GRAD(Rho)z -0.1190875E-13 Laplacian 0.8423807E+00 (-1/4)Del**2(Rho)) -0.2105952E+00 Diamond 0.2861120E+01 Metallicity 0.7164034E+01 Ellipticity 0.2652112E-01 Gb(Abramov) 0.3918486E+00 Vb(Abramov) -0.5731020E+00 Hb(Abramov) -0.1812534E+00 Ex_ueg -0.1052674E+00 Ec_ueg -0.1388579E-01 Delta_ex -0.1008857E+00 Delta_ec 0.1881013E-01 Delta_et -0.2602706E+00 Pxc 0.7580949E+01 Qxc -0.5363371E+01 3,-1 48 3 -1 3.153510 -0.425457 -0.025013 Rho 0.9952422E-01 |GRAD(Rho)| 0.5532672E-15 GRAD(Rho)x -0.2146212E-15 GRAD(Rho)y -0.4868678E-15 GRAD(Rho)z 0.1516646E-15 Laplacian 0.3950310E+00 (-1/4)Del**2(Rho)) -0.9875775E-01 Diamond 0.4951630E+00 Metallicity 0.3728464E+01 Ellipticity 0.3686804E-01 Gb(Abramov) 0.1272076E+00 Vb(Abramov) -0.1556575E+00 Hb(Abramov) -0.2844987E-01 Ex_ueg -0.3406357E-01 Ec_ueg -0.5296240E-02 Delta_ex -0.3856897E-01 Delta_ec 0.1123207E-01 Delta_et -0.1396415E+00 Pxc 0.6431651E+01 Qxc -0.3433826E+01 3,-1 49 3 -1 -2.777730 -0.913730 0.812576 Rho 0.1789166E+00 |GRAD(Rho)| 0.1065857E-13 GRAD(Rho)x 0.5652183E-15 GRAD(Rho)y -0.1059997E-13 GRAD(Rho)z 0.9623650E-15 Laplacian 0.7343815E+00 (-1/4)Del**2(Rho)) -0.1835954E+00 Diamond 0.1824110E+01 Metallicity 0.5330597E+01 Ellipticity 0.3935335E-01 Gb(Abramov) 0.2855091E+00 Vb(Abramov) -0.3874228E+00 Hb(Abramov) -0.1019137E+00 Ex_ueg -0.7445935E-01 Ec_ueg -0.1031963E-01 Delta_ex -0.8228132E-01 Delta_ec 0.1760163E-01 Delta_et -0.2388293E+00 Pxc 0.7215312E+01 Qxc -0.4674642E+01 3,-1 50 3 -1 -3.019976 -2.200881 1.671196 Rho 0.2421887E+00 |GRAD(Rho)| 0.1107006E-13 GRAD(Rho)x -0.1093586E-13 GRAD(Rho)y -0.4760461E-15 GRAD(Rho)z 0.1651240E-14 Laplacian 0.8475808E+00 (-1/4)Del**2(Rho)) -0.2118952E+00 Diamond 0.3050540E+01 Metallicity 0.7650478E+01 Ellipticity 0.4455518E-02 Gb(Abramov) 0.4114467E+00 Vb(Abramov) -0.6109982E+00 Hb(Abramov) -0.1995515E+00 Ex_ueg -0.1114954E+00 Ec_ueg -0.1459054E-01 Delta_ex -0.1027531E+00 Delta_ec 0.1886068E-01 Delta_et -0.2621680E+00 Pxc 0.7641620E+01 Qxc -0.5448009E+01 3,-1 51 3 -1 -2.424346 -2.693730 0.187125 Rho 0.1254141E+00 |GRAD(Rho)| 0.3012520E-15 GRAD(Rho)x 0.3432178E-17 GRAD(Rho)y -0.1748005E-15 GRAD(Rho)z -0.2453278E-15 Laplacian 0.4451357E+00 (-1/4)Del**2(Rho)) -0.1112839E+00 Diamond 0.7301721E+00 Metallicity 0.4864420E+01 Ellipticity 0.9244597E-01 Gb(Abramov) 0.1644112E+00 Vb(Abramov) -0.2175386E+00 Hb(Abramov) -0.5312732E-01 Ex_ueg -0.4636390E-01 Ec_ueg -0.6888777E-02 Delta_ex -0.4580330E-01 Delta_ec 0.1185504E-01 Delta_et -0.1536351E+00 Pxc 0.6730353E+01 Qxc -0.3863613E+01 3,-1 52 3 -1 3.818670 2.666168 0.041010 Rho 0.2336384E+00 |GRAD(Rho)| 0.1483497E-14 GRAD(Rho)x -0.2764716E-15 GRAD(Rho)y -0.1452939E-14 GRAD(Rho)z 0.1153049E-15 Laplacian 0.8463557E+00 (-1/4)Del**2(Rho)) -0.2115889E+00 Diamond 0.2900219E+01 Metallicity 0.7216068E+01 Ellipticity 0.9804521E-02 Gb(Abramov) 0.3955327E+00 Vb(Abramov) -0.5794764E+00 Hb(Abramov) -0.1839437E+00 Ex_ueg -0.1062782E+00 Ec_ueg -0.1400046E-01 Delta_ex -0.1015548E+00 Delta_ec 0.1886625E-01 Delta_et -0.2611560E+00 Pxc 0.7591046E+01 Qxc -0.5382883E+01 3,-1 53 3 -1 -4.204667 -2.610004 -0.830532 Rho 0.3366023E+00 |GRAD(Rho)| 0.6551491E-15 GRAD(Rho)x -0.3474726E-15 GRAD(Rho)y -0.1727888E-15 GRAD(Rho)z 0.5278515E-15 Laplacian -0.1732180E+01 (-1/4)Del**2(Rho)) 0.4330450E+00 Diamond 0.6417503E+01 Metallicity -0.6479606E+01 Ellipticity 0.7435012E-02 Gb(Abramov) 0.1789635E+00 Vb(Abramov) -0.7909720E+00 Hb(Abramov) -0.6120085E+00 Ex_ueg -0.1729316E+00 Ec_ueg -0.2137365E-01 Delta_ex 0.1760003E+00 Delta_ec 0.6034990E-01 Delta_et -0.1462901E+01 Pxc 0.8090880E+01 Qxc 0.2916331E+01 3,-1 54 3 -1 -0.548318 -2.697584 0.408585 Rho 0.1136031E+00 |GRAD(Rho)| 0.3541364E-15 GRAD(Rho)x 0.2348890E-15 GRAD(Rho)y -0.1752410E-15 GRAD(Rho)z -0.1988223E-15 Laplacian 0.4189288E+00 (-1/4)Del**2(Rho)) -0.1047322E+00 Diamond 0.6038082E+00 Metallicity 0.4383184E+01 Ellipticity 0.9119380E-01 Gb(Abramov) 0.1463315E+00 Vb(Abramov) -0.1879309E+00 Hb(Abramov) -0.4159934E-01 Ex_ueg -0.4063545E-01 Ec_ueg -0.6156200E-02 Delta_ex -0.4201254E-01 Delta_ec 0.1125416E-01 Delta_et -0.1430883E+00 Pxc 0.6600735E+01 Qxc -0.3733068E+01 3,-1 55 3 -1 -0.434312 2.305229 0.006713 Rho 0.1351480E+00 |GRAD(Rho)| 0.6439807E-13 GRAD(Rho)x 0.2813864E-13 GRAD(Rho)y 0.5003295E-13 GRAD(Rho)z -0.2918959E-13 Laplacian 0.4896354E+00 (-1/4)Del**2(Rho)) -0.1224089E+00 Diamond 0.8716266E+00 Metallicity 0.5009064E+01 Ellipticity 0.8709554E-01 Gb(Abramov) 0.1837982E+00 Vb(Abramov) -0.2451876E+00 Hb(Abramov) -0.6138935E-01 Ex_ueg -0.5122297E-01 Ec_ueg -0.7499665E-02 Delta_ex -0.5121719E-01 Delta_ec 0.1266641E-01 Delta_et -0.1658819E+00 Pxc 0.6830034E+01 Qxc -0.4043545E+01 3,-1 56 3 -1 -2.770830 1.004708 -1.236385 Rho 0.2323875E+00 |GRAD(Rho)| 0.4261556E-14 GRAD(Rho)x 0.6640603E-15 GRAD(Rho)y -0.3922101E-14 GRAD(Rho)z -0.1528725E-14 Laplacian 0.8502690E+00 (-1/4)Del**2(Rho)) -0.2125672E+00 Diamond 0.2889413E+01 Metallicity 0.7118874E+01 Ellipticity 0.2879480E-01 Gb(Abramov) 0.3939181E+00 Vb(Abramov) -0.5752689E+00 Hb(Abramov) -0.1813508E+00 Ex_ueg -0.1055201E+00 Ec_ueg -0.1391447E-01 Delta_ex -0.1018516E+00 Delta_ec 0.1892913E-01 Delta_et -0.2617378E+00 Pxc 0.7583483E+01 Qxc -0.5380682E+01 3,-1 57 3 -1 -0.004199 4.007835 -0.142381 Rho 0.2318053E+00 |GRAD(Rho)| 0.6896738E-16 GRAD(Rho)x 0.3845530E-17 GRAD(Rho)y -0.5616167E-16 GRAD(Rho)z -0.3984443E-16 Laplacian 0.8462808E+00 (-1/4)Del**2(Rho)) -0.2115702E+00 Diamond 0.2868469E+01 Metallicity 0.7122585E+01 Ellipticity 0.2801844E-01 Gb(Abramov) 0.3922013E+00 Vb(Abramov) -0.5728323E+00 Hb(Abramov) -0.1806311E+00 Ex_ueg -0.1051678E+00 Ec_ueg -0.1387448E-01 Delta_ex -0.1013149E+00 Delta_ec 0.1886685E-01 Delta_et -0.2609027E+00 Pxc 0.7579949E+01 Qxc -0.5369993E+01 3,-1 58 3 -1 2.341526 -1.273042 -0.688061 Rho 0.1345996E+00 |GRAD(Rho)| 0.2055058E-12 GRAD(Rho)x 0.7205222E-13 GRAD(Rho)y -0.1526613E-13 GRAD(Rho)z 0.1918542E-12 Laplacian 0.4888455E+00 (-1/4)Del**2(Rho)) -0.1222114E+00 Diamond 0.8822316E+00 Metallicity 0.4983273E+01 Ellipticity 0.1511077E+00 Gb(Abramov) 0.1829764E+00 Vb(Abramov) -0.2437413E+00 Hb(Abramov) -0.6076498E-01 Ex_ueg -0.5094602E-01 Ec_ueg -0.7465082E-02 Delta_ex -0.5127119E-01 Delta_ec 0.1299237E-01 Delta_et -0.1707036E+00 Pxc 0.6824576E+01 Qxc -0.3946253E+01 3,-1 59 3 -1 2.383047 -0.888812 1.071574 Rho 0.2290308E+00 |GRAD(Rho)| 0.5461279E-15 GRAD(Rho)x 0.2981556E-16 GRAD(Rho)y -0.2604254E-15 GRAD(Rho)z -0.4791089E-15 Laplacian 0.8409488E+00 (-1/4)Del**2(Rho)) -0.2102372E+00 Diamond 0.2811015E+01 Metallicity 0.7025329E+01 Ellipticity 0.2269295E-01 Gb(Abramov) 0.3863224E+00 Vb(Abramov) -0.5624075E+00 Hb(Abramov) -0.1760852E+00 Ex_ueg -0.1034928E+00 Ec_ueg -0.1368414E-01 Delta_ex -0.1003710E+00 Delta_ec 0.1883019E-01 Delta_et -0.2603249E+00 Pxc 0.7562976E+01 Qxc -0.5330324E+01 3,-1 60 3 -1 -0.133316 -4.401435 -0.039097 Rho 0.2337415E+00 |GRAD(Rho)| 0.1682949E-12 GRAD(Rho)x -0.1974121E-13 GRAD(Rho)y 0.1619944E-12 GRAD(Rho)z -0.4112506E-13 Laplacian 0.8482651E+00 (-1/4)Del**2(Rho)) -0.2120663E+00 Diamond 0.2911376E+01 Metallicity 0.7205121E+01 Ellipticity 0.2493983E-01 Gb(Abramov) 0.3960381E+00 Vb(Abramov) -0.5800098E+00 Hb(Abramov) -0.1839718E+00 Ex_ueg -0.1063407E+00 Ec_ueg -0.1400755E-01 Delta_ex -0.1018126E+00 Delta_ec 0.1893660E-01 Delta_et -0.2622636E+00 Pxc 0.7591668E+01 Qxc -0.5376496E+01 3,-1 61 3 -1 -0.023771 -3.337683 -1.179172 Rho 0.2254817E+00 |GRAD(Rho)| 0.1740003E-15 GRAD(Rho)x -0.1501349E-15 GRAD(Rho)y -0.5697482E-16 GRAD(Rho)z 0.6700369E-16 Laplacian 0.8182890E+00 (-1/4)Del**2(Rho)) -0.2045723E+00 Diamond 0.2700046E+01 Metallicity 0.7034372E+01 Ellipticity 0.1699696E-01 Gb(Abramov) 0.3762211E+00 Vb(Abramov) -0.5478699E+00 Hb(Abramov) -0.1716488E+00 Ex_ueg -0.1013601E+00 Ec_ueg -0.1344128E-01 Delta_ex -0.9736211E-01 Delta_ec 0.1856776E-01 Delta_et -0.2571640E+00 Pxc 0.7540951E+01 Qxc -0.5243612E+01 3,-1 62 3 -1 3.474243 1.148805 0.093662 Rho 0.1789275E+00 |GRAD(Rho)| 0.1217183E-12 GRAD(Rho)x -0.1273013E-13 GRAD(Rho)y 0.1092588E-12 GRAD(Rho)z 0.5211318E-13 Laplacian 0.6888535E+00 (-1/4)Del**2(Rho)) -0.1722134E+00 Diamond 0.1721659E+01 Metallicity 0.5683485E+01 Ellipticity 0.5631331E-01 Gb(Abramov) 0.2779376E+00 Vb(Abramov) -0.3836618E+00 Hb(Abramov) -0.1057242E+00 Ex_ueg -0.7446539E-01 Ec_ueg -0.1032035E-01 Delta_ex -0.7726422E-01 Delta_ec 0.1665790E-01 Delta_et -0.2264682E+00 Pxc 0.7215397E+01 Qxc -0.4638293E+01 3,-1 63 3 -1 3.755216 2.010612 1.415312 Rho 0.2317532E+00 |GRAD(Rho)| 0.4381033E-15 GRAD(Rho)x 0.4249530E-15 GRAD(Rho)y 0.9108992E-17 GRAD(Rho)z 0.1061434E-15 Laplacian 0.8359046E+00 (-1/4)Del**2(Rho)) -0.2089761E+00 Diamond 0.2835482E+01 Metallicity 0.7208296E+01 Ellipticity 0.6444443E-02 Gb(Abramov) 0.3903778E+00 Vb(Abramov) -0.5717794E+00 Hb(Abramov) -0.1814016E+00 Ex_ueg -0.1051363E+00 Ec_ueg -0.1387090E-01 Delta_ex -0.1000832E+00 Delta_ec 0.1866612E-01 Delta_et -0.2582487E+00 Pxc 0.7579632E+01 Qxc -0.5361758E+01 3,-1 64 3 -1 -1.710370 -1.961970 0.911851 Rho 0.1668210E+00 |GRAD(Rho)| 0.9458005E-15 GRAD(Rho)x -0.9333897E-15 GRAD(Rho)y 0.1390693E-15 GRAD(Rho)z -0.6310395E-16 Laplacian 0.5994721E+00 (-1/4)Del**2(Rho)) -0.1498680E+00 Diamond 0.1412479E+01 Metallicity 0.5811149E+01 Ellipticity 0.8005360E-01 Gb(Abramov) 0.2450629E+00 Vb(Abramov) -0.3402578E+00 Hb(Abramov) -0.9519490E-01 Ex_ueg -0.6782440E-01 Ec_ueg -0.9528856E-02 Delta_ex -0.6637266E-01 Delta_ec 0.1530501E-01 Delta_et -0.2079040E+00 Pxc 0.7117791E+01 Qxc -0.4336663E+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 29 30 31 32 47 57 41 40 33 55 49 46 60 38 35 61 54 51 50 37 64 44 62 63 52 58 43 42 48 59 45 30 56 31 36 53 1 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 10 10 10 11 12 12 12 22 23 10 5 13 14 21 27 6 12 7 15 16 22 25 15 18 23 25 13 17 19 20 10 28 16 17 26 12 21 24 27 28 29 1.757446 1.757761 2.023424 1.757290 1.969829 1.979155 1.845510 2.055803 1.754434 1.949088 1.956504 1.768871 2.045484 2.009889 1.741102 1.954699 1.893417 1.860463 1.852790 1.757314 1.753475 1.979414 0.992368 1.916316 2.082165 1.763251 1.760056 1.945143 1.756773 1.973531 1.854943 0.978151 1.757467 1.757767 2.023645 1.757308 1.970075 1.979272 1.845980 2.056054 1.754440 1.949467 1.956965 1.768895 2.045560 2.010047 1.741107 1.955978 1.893858 1.860784 1.853161 1.757351 1.753511 1.980196 0.992507 1.916897 2.082389 1.763288 1.760065 1.945354 1.756787 1.973626 1.860713 0.978231 24 20 25 21 23 23 23 25 20 23 23 22 24 24 20 23 23 22 22 23 21 23 17 23 25 23 20 23 21 23 25 17 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 29 O W O W O W O W O W O W O O O O O O O O O O O O O O O H H -0.8419 2.3256 -0.9748 2.3358 -0.8368 2.4159 -0.8320 2.3326 -0.8412 2.3792 -0.8408 2.3272 -1.0095 -0.8302 -0.9994 -1.0018 -0.9981 -0.8039 -0.8590 -0.8491 -0.9783 -0.8560 -0.7958 -0.8281 -0.9468 -0.8383 -0.9736 0.2972 0.3222 1.9590 2.1192 1.9383 2.1198 1.9583 2.1096 1.9594 2.1029 1.8761 2.1169 1.9579 2.1125 1.9329 1.9594 1.9413 1.9305 1.9407 1.9642 1.9592 1.9604 1.9403 1.9611 1.8829 1.9599 1.9486 1.9620 1.9444 0.5563 0.5715 4.8498 6.1563 5.0050 6.1449 4.8455 6.1238 4.8392 6.1512 4.9329 6.1416 4.8501 6.1520 5.0453 4.8372 5.0231 5.0401 5.0232 4.8044 4.8666 4.8550 5.0018 4.8604 4.8808 4.8345 4.9611 4.8418 4.9937 0.1464 0.1062 0.0331 3.3713 0.0315 3.3720 0.0330 3.3233 0.0335 3.3868 0.0322 3.3348 0.0327 3.3808 0.0314 0.0337 0.0350 0.0312 0.0342 0.0353 0.0332 0.0337 0.0362 0.0345 0.0321 0.0338 0.0371 0.0346 0.0355 0.0000 0.0000 0.0000 14.0276 0.0000 14.0275 0.0000 14.0274 0.0000 14.0264 0.0000 14.0274 0.0000 14.0275 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 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 26 27 28 29 O W O W O W O W O W O W O O O O O O O O O O O O O O O H H -0.884889 2.419443 -0.945748 2.425949 -0.884477 2.450009 -0.879107 2.390053 -0.661536 2.445884 -0.886892 2.415627 -0.980585 -0.884714 -0.972605 -0.967939 -0.969041 -0.844770 -0.899346 -0.890765 -0.977136 -0.828730 -0.598283 -0.880559 -0.955314 -0.888506 -0.981482 0.026049 0.089407 -0.780639 1.925960 -0.734505 1.895876 -0.779354 1.926273 -0.781785 1.912764 -0.796553 1.936182 -0.780157 1.925513 -0.762526 -0.764070 -0.766922 -0.760644 -0.778750 -0.726485 -0.795977 -0.783250 -0.817319 -0.734190 -0.809101 -0.755015 -0.747148 -0.764627 -0.760835 0.293191 0.364092 -0.767780 1.990583 -0.798056 2.017324 -0.773925 2.042937 -0.771099 1.990449 -0.772507 2.002105 -0.761028 1.990489 -0.804185 -0.769050 -0.907057 -0.838658 -0.836240 -0.715603 -0.809264 -0.791102 -0.855186 -0.761305 -0.848353 -0.769389 -0.811353 -0.756265 -0.844996 0.286786 0.441731 -6.91591726 -3.66240425 -1.17410172 7.91338305 -48.45087244 -15.24067282 -8.77576955 -45.21060652 15.46505622 93.66147896 -192.8328 228.3327 -48.7387 -216.2763 -21.8479 -251.3630 Mar01-2024 03:27:14 Nodes: 1 Procs: 1 Mar01-2024 03:27:15 Nodes: 1 Procs: 1 0 Mar01-2024 03:27:15 Nodes: 1 Procs: 1 Mar01-2024 03:27:16 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar01-2024 03:27:17 Nodes: 1 Procs: 1 Mar01-2024 03:27:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar01-2024 03:27:18 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -9.23455547 -9.23554624 -9.23612370 -9.23632610 -9.23651998 -9.23663960 -9.23670209 -9.23678472 -9.23681557 -9.23685957 -9.23688969 -9.23694789 -9.23700253 -9.23705670 -9.23713767 -9.23725086 -9.23726071 -9.23733333 -9.23731699 -9.23730638 -9.23733907 -9.23737738 -9.23743567 -9.23742045 GEOMETRY CONVERGED