ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 16:42:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.39 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 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 16:42:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.63 0.03 0.70 1 2 3 4 5 1 2 3 4 1 2 3 2.000 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 -70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247 S S S S S P P P P D D D S P D S P S D S P D S P 1 1 1 2 2 3 2 4 3 3 5 4 2.00 6.00 3.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416 1 V -0.0000 4.0000 6.0000 3.0000 0.0000 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 0 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 Mar26-2024 16:42:47 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 16:42:48 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 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 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 0 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 Mar26-2024 16:42:47 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar26-2024 16:42:48 Nodes: 1 Procs: 1 Mar26-2024 16:42:48 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 16:42:50 Hydrogen (TZP) kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.03 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 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 0 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 Mar26-2024 16:42:47 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar26-2024 16:42:48 Nodes: 1 Procs: 1 Mar26-2024 16:42:48 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar26-2024 16:42:50 Nodes: 1 Procs: 1 Mar26-2024 16:42:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar26-2024 16:42:51 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 810.4537000000004 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-2.916 -2.809 -2.685 -2.661 A A A A A A A A A A A A A A A A A A A A 0.00000000022797 0.00014550795003 0.00015215437627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 23 1 1 1 -1.705165 0.421982 -1.556745 1.271961 1.319686 -1.509977 0.588257 -1.786586 -1.568980 -2.012547 -2.232859 -0.051031 3.017093 -0.678715 -2.717960 2.951979 -0.726024 0.025138 -0.844541 3.007523 -2.589913 -0.818294 2.780017 0.161808 -2.011125 -2.193506 -2.793459 0.036406 -0.109759 0.506149 1.577508 -0.250132 2.842561 -1.227939 -1.081622 2.807290 -0.519887 1.689491 2.528400 -0.527817 1.890856 -1.318072 -1.290115 -1.453670 -1.411199 1.963782 -0.471967 -1.366891 -0.030374 0.054878 2.159536 -0.672127 2.235462 1.681316 1.693756 -0.028991 3.793844 -1.440809 -0.991348 3.763140 1 3 -3 -1.705165 0.421982 -1.556745 Rho 0.3188882E+03 3,-3 2 3 -3 1.271961 1.319686 -1.509977 Rho 0.3188867E+03 3,-3 3 3 -3 0.588257 -1.786586 -1.568980 Rho 0.3188926E+03 3,-3 4 3 -3 -2.012547 -2.232859 -0.051031 Rho 0.3194146E+03 3,-3 5 3 -3 3.017093 -0.678715 -2.717960 Rho 0.3194075E+03 3,-3 6 3 -3 2.951979 -0.726024 0.025138 Rho 0.3194156E+03 3,-3 7 3 -3 -0.844541 3.007523 -2.589913 Rho 0.3194272E+03 3,-3 8 3 -3 -0.818294 2.780017 0.161808 Rho 0.3192703E+03 3,-3 9 3 -3 -2.011125 -2.193506 -2.793459 Rho 0.3194070E+03 3,-3 10 3 -3 0.036406 -0.109759 0.506149 Rho 0.3192928E+03 3,-3 11 3 -3 1.577508 -0.250132 2.842561 Rho 0.3188490E+03 3,-3 12 3 -3 -1.227939 -1.081622 2.807290 Rho 0.3188477E+03 3,-3 13 3 -3 -0.519887 1.689491 2.528400 Rho 0.3189303E+03 3,-3 14 3 -3 -0.527817 1.890856 -1.318072 Rho 0.4361415E+07 3,-3 15 3 -3 -1.290115 -1.453670 -1.411199 Rho 0.4361414E+07 3,-3 16 3 -3 1.963782 -0.471967 -1.366891 Rho 0.4361414E+07 3,-3 17 3 -3 -0.030374 0.054878 2.159536 Rho 0.1070729E+05 3,-3 18 3 -3 -0.672127 2.235462 1.681316 Rho 0.4157009E+00 3,-3 19 3 -3 1.693756 -0.028991 3.793844 Rho 0.4511148E+00 3,-3 20 3 -3 -1.440809 -0.991348 3.763140 Rho 0.4512081E+00 3,-3 21 3 +1 -0.410111 1.385472 0.816536 Rho 0.9695269E-02 |GRAD(Rho)| 0.1009114E-15 GRAD(Rho)x -0.1138653E-16 GRAD(Rho)y 0.3415237E-16 GRAD(Rho)z 0.9427133E-16 Laplacian 0.3859707E-01 (-1/4)Del**2(Rho)) -0.9649267E-02 Diamond 0.1274793E-02 Metallicity 0.7870312E+00 Ellipticity -0.1532131E+01 Gb(Abramov) 0.7698557E-02 Vb(Abramov) -0.5747847E-02 Hb(Abramov) 0.1950710E-02 Ex_ueg -0.1526856E-02 Ec_ueg -0.3542481E-03 Delta_ex -0.1840317E-02 Delta_ec 0.5831619E-03 Delta_et -0.4078913E-02 Pxc 0.4310133E+01 Qxc -0.3155757E+01 3,+1 22 3 -1 -0.231425 0.836586 -0.386275 Rho 0.2136885E-01 |GRAD(Rho)| 0.1468559E-16 GRAD(Rho)x 0.1791342E-18 GRAD(Rho)y -0.2053181E-17 GRAD(Rho)z -0.1454025E-16 Laplacian 0.7303401E-01 (-1/4)Del**2(Rho)) -0.1825850E-01 Diamond 0.9992888E-02 Metallicity 0.1552589E+01 Ellipticity 0.1305594E+00 Gb(Abramov) 0.1689699E-01 Vb(Abramov) -0.1553548E-01 Hb(Abramov) 0.1361510E-02 Ex_ueg -0.4379520E-02 Ec_ueg -0.9076890E-03 Delta_ex -0.4664166E-02 Delta_ec 0.1788095E-02 Delta_et -0.1499941E-01 Pxc 0.4824913E+01 Qxc -0.2608455E+01 3,-1 23 3 -1 1.582015 0.475947 -1.435696 Rho 0.1439905E+00 |GRAD(Rho)| 0.7918937E-15 GRAD(Rho)x -0.4914959E-15 GRAD(Rho)y 0.6162063E-15 GRAD(Rho)z -0.7627023E-16 Laplacian 0.5970572E+00 (-1/4)Del**2(Rho)) -0.1492643E+00 Diamond 0.1150026E+01 Metallicity 0.4565485E+01 Ellipticity 0.2320953E-01 Gb(Abramov) 0.2130868E+00 Vb(Abramov) -0.2769094E+00 Hb(Abramov) -0.6382255E-01 Ex_ueg -0.5573955E-01 Ec_ueg -0.8059936E-02 Delta_ex -0.6345860E-01 Delta_ec 0.1526633E-01 Delta_et -0.2019651E+00 Pxc 0.6915633E+01 Qxc -0.4156768E+01 3,-1 24 3 -1 -0.287068 -1.616516 -1.488082 Rho 0.1490442E+00 |GRAD(Rho)| 0.8971238E-13 GRAD(Rho)x 0.4174401E-13 GRAD(Rho)y -0.7899888E-13 GRAD(Rho)z -0.8057741E-14 Laplacian 0.6111349E+00 (-1/4)Del**2(Rho)) -0.1527837E+00 Diamond 0.1224329E+01 Metallicity 0.4724266E+01 Ellipticity 0.2667560E-01 Gb(Abramov) 0.2221543E+00 Vb(Abramov) -0.2915249E+00 Hb(Abramov) -0.6937059E-01 Ex_ueg -0.5836310E-01 Ec_ueg -0.8382355E-02 Delta_ex -0.6548027E-01 Delta_ec 0.1544688E-01 Delta_et -0.2052538E+00 Pxc 0.6962614E+01 Qxc -0.4239062E+01 3,-1 25 3 -1 -1.584860 -1.601904 1.356667 Rho 0.4724341E-02 |GRAD(Rho)| 0.2152831E-17 GRAD(Rho)x -0.1122319E-18 GRAD(Rho)y 0.1746582E-17 GRAD(Rho)z 0.1253609E-17 Laplacian 0.1998460E-01 (-1/4)Del**2(Rho)) -0.4996151E-02 Diamond 0.6799185E-03 Metallicity 0.4586552E+00 Ellipticity 0.3097788E+00 Gb(Abramov) 0.3712686E-02 Vb(Abramov) -0.2429221E-02 Hb(Abramov) 0.1283465E-02 Ex_ueg -0.5854727E-03 Ec_ueg -0.1350694E-03 Delta_ex -0.1231299E-02 Delta_ec 0.1072884E-02 Delta_et -0.5547822E-02 Pxc 0.4334606E+01 Qxc -0.1147653E+01 3,-1 26 3 -1 -1.682778 -1.856759 -2.159858 Rho 0.2519296E+00 |GRAD(Rho)| 0.4389181E-13 GRAD(Rho)x 0.1908250E-13 GRAD(Rho)y 0.1966309E-13 GRAD(Rho)z 0.3428865E-13 Laplacian 0.8956406E+00 (-1/4)Del**2(Rho)) -0.2239101E+00 Diamond 0.3360623E+01 Metallicity 0.7731756E+01 Ellipticity 0.1870013E-01 Gb(Abramov) 0.4378099E+00 Vb(Abramov) -0.6517096E+00 Hb(Abramov) -0.2138997E+00 Ex_ueg -0.1175143E+00 Ec_ueg -0.1526767E-01 Delta_ex -0.1096076E+00 Delta_ec 0.1952177E-01 Delta_et -0.2708742E+00 Pxc 0.7696938E+01 Qxc -0.5614636E+01 3,-1 27 3 -1 -1.683687 -1.878301 -0.673675 Rho 0.2524421E+00 |GRAD(Rho)| 0.8997708E-15 GRAD(Rho)x 0.7278791E-15 GRAD(Rho)y -0.1944517E-15 GRAD(Rho)z -0.4919025E-15 Laplacian 0.8865760E+00 (-1/4)Del**2(Rho)) -0.2216440E+00 Diamond 0.3358292E+01 Metallicity 0.7837305E+01 Ellipticity 0.5831696E-02 Gb(Abramov) 0.4372779E+00 Vb(Abramov) -0.6529119E+00 Hb(Abramov) -0.2156339E+00 Ex_ueg -0.1178331E+00 Ec_ueg -0.1530343E-01 Delta_ex -0.1086733E+00 Delta_ec 0.1952135E-01 Delta_et -0.2718628E+00 Pxc 0.7699782E+01 Qxc -0.5566898E+01 3,-1 28 3 +1 0.374213 0.688551 -0.542699 Rho 0.1861450E-01 |GRAD(Rho)| 0.1580500E-16 GRAD(Rho)x -0.1396799E-16 GRAD(Rho)y -0.4589309E-17 GRAD(Rho)z -0.5799254E-17 Laplacian 0.6676276E-01 (-1/4)Del**2(Rho)) -0.1669069E-01 Diamond 0.5953133E-02 Metallicity 0.1349475E+01 Ellipticity -0.4518720E+01 Gb(Abramov) 0.1488107E-01 Vb(Abramov) -0.1307145E-01 Hb(Abramov) 0.1809620E-02 Ex_ueg -0.3643513E-02 Ec_ueg -0.7729272E-03 Delta_ex -0.3861996E-02 Delta_ec 0.1170804E-02 Delta_et -0.9585511E-02 Pxc 0.4713915E+01 Qxc -0.3298585E+01 3,+1 29 3 -1 0.427791 1.572183 -1.414030 Rho 0.1552355E+00 |GRAD(Rho)| 0.4461247E-15 GRAD(Rho)x 0.4379093E-15 GRAD(Rho)y -0.4335453E-16 GRAD(Rho)z -0.7336999E-16 Laplacian 0.6366819E+00 (-1/4)Del**2(Rho)) -0.1591705E+00 Diamond 0.1342113E+01 Metallicity 0.4852985E+01 Ellipticity 0.2654288E-01 Gb(Abramov) 0.2348556E+00 Vb(Abramov) -0.3105408E+00 Hb(Abramov) -0.7568516E-01 Ex_ueg -0.6161782E-01 Ec_ueg -0.8779498E-02 Delta_ex -0.6893120E-01 Delta_ec 0.1597557E-01 Delta_et -0.2135632E+00 Pxc 0.7018377E+01 Qxc -0.4314789E+01 3,-1 30 3 -1 -0.589686 -0.740851 -0.432153 Rho 0.2425365E-01 |GRAD(Rho)| 0.1620029E-14 GRAD(Rho)x -0.8348134E-15 GRAD(Rho)y 0.3968826E-16 GRAD(Rho)z -0.1387806E-14 Laplacian 0.8645148E-01 (-1/4)Del**2(Rho)) -0.2161287E-01 Diamond 0.1497010E-01 Metallicity 0.1619829E+01 Ellipticity 0.7769269E-01 Gb(Abramov) 0.2024344E-01 Vb(Abramov) -0.1887401E-01 Hb(Abramov) 0.1369431E-02 Ex_ueg -0.5185068E-02 Ec_ueg -0.1051210E-02 Delta_ex -0.5800001E-02 Delta_ec 0.2299903E-02 Delta_et -0.1994067E-01 Pxc 0.4932475E+01 Qxc -0.2521846E+01 3,-1 31 3 +1 1.795283 -0.379158 1.199190 Rho 0.4379321E-02 |GRAD(Rho)| 0.5534545E-17 GRAD(Rho)x 0.3895107E-17 GRAD(Rho)y 0.3224350E-20 GRAD(Rho)z -0.3931834E-17 Laplacian 0.1839188E-01 (-1/4)Del**2(Rho)) -0.4597969E-02 Diamond 0.3141487E-03 Metallicity 0.4392027E+00 Ellipticity -0.1666885E+01 Gb(Abramov) 0.3401886E-02 Vb(Abramov) -0.2205803E-02 Hb(Abramov) 0.1196083E-02 Ex_ueg -0.5291686E-03 Ec_ueg -0.1203010E-03 Delta_ex -0.8419515E-03 Delta_ec 0.4905574E-03 Delta_et -0.2596299E-02 Pxc 0.4398705E+01 Qxc -0.1716316E+01 3,+1 32 3 +1 -1.292501 -1.321233 1.167126 Rho 0.4348029E-02 |GRAD(Rho)| 0.2598644E-17 GRAD(Rho)x 0.3006967E-19 GRAD(Rho)y -0.4751855E-18 GRAD(Rho)z 0.2554651E-17 Laplacian 0.1836673E-01 (-1/4)Del**2(Rho)) -0.4591682E-02 Diamond 0.3181914E-03 Metallicity 0.4345790E+00 Ellipticity -0.1699344E+01 Gb(Abramov) 0.3393696E-02 Vb(Abramov) -0.2195710E-02 Hb(Abramov) 0.1197986E-02 Ex_ueg -0.5241331E-03 Ec_ueg -0.1189646E-03 Delta_ex -0.8479656E-03 Delta_ec 0.5048317E-03 Delta_et -0.2658957E-02 Pxc 0.4405790E+01 Qxc -0.1679699E+01 3,+1 33 3 -1 -1.390678 -1.008742 3.549480 Rho 0.3290121E+00 |GRAD(Rho)| 0.2934351E-15 GRAD(Rho)x -0.5017315E-16 GRAD(Rho)y -0.2871567E-15 GRAD(Rho)z 0.3358401E-16 Laplacian -0.1746414E+01 (-1/4)Del**2(Rho)) 0.4366034E+00 Diamond 0.6178879E+01 Metallicity -0.6187080E+01 Ellipticity 0.1630458E-02 Gb(Abramov) 0.1591478E+00 Vb(Abramov) -0.7548990E+00 Hb(Abramov) -0.5957512E+00 Ex_ueg -0.1677519E+00 Ec_ueg -0.2081001E-01 Delta_ex 0.1762775E+00 Delta_ec 0.6011212E-01 Delta_et -0.1446330E+01 Pxc 0.8061117E+01 Qxc 0.2932478E+01 3,-1 34 3 -1 2.208667 -0.457875 1.410996 Rho 0.4820714E-02 |GRAD(Rho)| 0.1270483E-15 GRAD(Rho)x -0.1179059E-15 GRAD(Rho)y 0.2604407E-16 GRAD(Rho)z -0.3951186E-16 Laplacian 0.2036227E-01 (-1/4)Del**2(Rho)) -0.5090568E-02 Diamond 0.7126405E-03 Metallicity 0.4655567E+00 Ellipticity 0.2829410E+00 Gb(Abramov) 0.3788704E-02 Vb(Abramov) -0.2486839E-02 Hb(Abramov) 0.1301865E-02 Ex_ueg -0.6014510E-03 Ec_ueg -0.1392056E-03 Delta_ex -0.1259297E-02 Delta_ec 0.1094674E-02 Delta_et -0.5696087E-02 Pxc 0.4320595E+01 Qxc -0.1150386E+01 3,-1 35 3 -1 2.537461 -0.584750 -2.098595 Rho 0.2520000E+00 |GRAD(Rho)| 0.6119406E-15 GRAD(Rho)x -0.3750255E-15 GRAD(Rho)y 0.6700369E-16 GRAD(Rho)z 0.4788921E-15 Laplacian 0.8947409E+00 (-1/4)Del**2(Rho)) -0.2236852E+00 Diamond 0.3359941E+01 Metallicity 0.7743134E+01 Ellipticity 0.1835139E-01 Gb(Abramov) 0.4377943E+00 Vb(Abramov) -0.6519033E+00 Hb(Abramov) -0.2141090E+00 Ex_ueg -0.1175581E+00 Ec_ueg -0.1527258E-01 Delta_ex -0.1095134E+00 Delta_ec 0.1951445E-01 Delta_et -0.2708396E+00 Pxc 0.7697329E+01 Qxc -0.5611913E+01 3,-1 36 3 -1 2.502369 -0.610527 -0.612052 Rho 0.2524690E+00 |GRAD(Rho)| 0.7397340E-15 GRAD(Rho)x -0.4126473E-15 GRAD(Rho)y 0.1538347E-15 GRAD(Rho)z -0.5943596E-15 Laplacian 0.8870131E+00 (-1/4)Del**2(Rho)) -0.2217533E+00 Diamond 0.3359680E+01 Metallicity 0.7834838E+01 Ellipticity 0.6294644E-02 Gb(Abramov) 0.4374023E+00 Vb(Abramov) -0.6530514E+00 Hb(Abramov) -0.2156491E+00 Ex_ueg -0.1178499E+00 Ec_ueg -0.1530532E-01 Delta_ex -0.1087265E+00 Delta_ec 0.1952412E-01 Delta_et -0.2718733E+00 Pxc 0.7699932E+01 Qxc -0.5568829E+01 3,-1 37 3 -1 0.003848 -0.029835 1.307767 Rho 0.2163747E+00 |GRAD(Rho)| 0.1716894E-15 GRAD(Rho)x -0.1276976E-16 GRAD(Rho)y 0.1782655E-16 GRAD(Rho)z 0.1702833E-15 Laplacian 0.8985794E+00 (-1/4)Del**2(Rho)) -0.2246449E+00 Diamond 0.3227564E+01 Metallicity 0.5980454E+01 Ellipticity 0.6793912E-02 Gb(Abramov) 0.3736763E+00 Vb(Abramov) -0.5227077E+00 Hb(Abramov) -0.1490314E+00 Ex_ueg -0.9593867E-01 Ec_ueg -0.1282127E-01 Delta_ex -0.1082642E+00 Delta_ec 0.2506057E-01 Delta_et -0.3632215E+00 Pxc 0.7482772E+01 Qxc -0.4320102E+01 3,-1 38 3 -1 -0.281176 0.893147 2.327368 Rho 0.1772798E+00 |GRAD(Rho)| 0.5557751E-15 GRAD(Rho)x -0.2597951E-15 GRAD(Rho)y 0.4873620E-15 GRAD(Rho)z 0.6221584E-16 Laplacian 0.7134316E+00 (-1/4)Del**2(Rho)) -0.1783579E+00 Diamond 0.2110614E+01 Metallicity 0.5403721E+01 Ellipticity 0.1042775E+00 Gb(Abramov) 0.2795380E+00 Vb(Abramov) -0.3807181E+00 Hb(Abramov) -0.1011801E+00 Ex_ueg -0.7355249E-01 Ec_ueg -0.1021213E-01 Delta_ex -0.8260309E-01 Delta_ec 0.2223635E-01 Delta_et -0.3164985E+00 Pxc 0.7202466E+01 Qxc -0.3714777E+01 3,-1 39 3 -1 0.943259 -0.278675 -0.413556 Rho 0.2327991E-01 |GRAD(Rho)| 0.4768676E-16 GRAD(Rho)x 0.2031029E-16 GRAD(Rho)y -0.1165728E-16 GRAD(Rho)z -0.4154067E-16 Laplacian 0.8237027E-01 (-1/4)Del**2(Rho)) -0.2059257E-01 Diamond 0.1333358E-01 Metallicity 0.1587857E+01 Ellipticity 0.1034610E+00 Gb(Abramov) 0.1917805E-01 Vb(Abramov) -0.1776354E-01 Hb(Abramov) 0.1414514E-02 Ex_ueg -0.4909380E-02 Ec_ueg -0.1002506E-02 Delta_ex -0.5452633E-02 Delta_ec 0.2158420E-02 Delta_et -0.1850840E-01 Pxc 0.4897108E+01 Qxc -0.2526214E+01 3,-1 40 3 +1 0.499852 -0.740983 -0.582132 Rho 0.1984196E-01 |GRAD(Rho)| 0.5920543E-15 GRAD(Rho)x 0.2807189E-15 GRAD(Rho)y 0.4781934E-15 GRAD(Rho)z -0.2075001E-15 Laplacian 0.7248574E-01 (-1/4)Del**2(Rho)) -0.1812143E-01 Diamond 0.7113803E-02 Metallicity 0.1382510E+01 Ellipticity -0.4943093E+01 Gb(Abramov) 0.1625647E-01 Vb(Abramov) -0.1439150E-01 Hb(Abramov) 0.1864967E-02 Ex_ueg -0.3967326E-02 Ec_ueg -0.8326972E-03 Delta_ex -0.4272104E-02 Delta_ec 0.1286581E-02 Delta_et -0.1070130E-01 Pxc 0.4764428E+01 Qxc -0.3320509E+01 3,+1 41 3 -1 -1.144657 1.098026 -1.438526 Rho 0.1554583E+00 |GRAD(Rho)| 0.2277827E-13 GRAD(Rho)x 0.1549189E-13 GRAD(Rho)y 0.1661179E-13 GRAD(Rho)z 0.1702672E-14 Laplacian 0.6370863E+00 (-1/4)Del**2(Rho)) -0.1592716E+00 Diamond 0.1345245E+01 Metallicity 0.4861514E+01 Ellipticity 0.2667359E-01 Gb(Abramov) 0.2352312E+00 Vb(Abramov) -0.3111908E+00 Hb(Abramov) -0.7595963E-01 Ex_ueg -0.6173579E-01 Ec_ueg -0.8793836E-02 Delta_ex -0.6899909E-01 Delta_ec 0.1597933E-01 Delta_et -0.2136524E+00 Pxc 0.7020348E+01 Qxc -0.4318022E+01 3,-1 42 3 +1 -0.629320 0.413307 -0.557248 Rho 0.1885514E-01 |GRAD(Rho)| 0.3792876E-16 GRAD(Rho)x -0.2579992E-16 GRAD(Rho)y 0.2010484E-17 GRAD(Rho)z -0.2772929E-16 Laplacian 0.6720066E-01 (-1/4)Del**2(Rho)) -0.1680017E-01 Diamond 0.5904830E-02 Metallicity 0.1369691E+01 Ellipticity -0.3791867E+01 Gb(Abramov) 0.1503528E-01 Vb(Abramov) -0.1327040E-01 Hb(Abramov) 0.1764884E-02 Ex_ueg -0.3706449E-02 Ec_ueg -0.7846075E-03 Delta_ex -0.3869676E-02 Delta_ec 0.1123724E-02 Delta_et -0.9251801E-02 Pxc 0.4723953E+01 Qxc -0.3443617E+01 3,+1 43 3 -1 -0.684024 2.368646 -0.514681 Rho 0.2353246E+00 |GRAD(Rho)| 0.5503772E-08 GRAD(Rho)x -0.9075300E-09 GRAD(Rho)y 0.2776006E-08 GRAD(Rho)z 0.4664942E-08 Laplacian 0.8514849E+00 (-1/4)Del**2(Rho)) -0.2128712E+00 Diamond 0.2951567E+01 Metallicity 0.7259083E+01 Ellipticity 0.2823634E-01 Gb(Abramov) 0.3994558E+00 Vb(Abramov) -0.5860404E+00 Hb(Abramov) -0.1865846E+00 Ex_ueg -0.1073021E+00 Ec_ueg -0.1411652E-01 Delta_ex -0.1024078E+00 Delta_ec 0.1902270E-01 Delta_et -0.2637518E+00 Pxc 0.7601174E+01 Qxc -0.5383452E+01 3,-1 44 3 -1 1.220759 -1.161624 -1.467564 Rho 0.1493256E+00 |GRAD(Rho)| 0.5135964E-12 GRAD(Rho)x 0.3871398E-12 GRAD(Rho)y 0.3353064E-12 GRAD(Rho)z 0.3838805E-13 Laplacian 0.6125082E+00 (-1/4)Del**2(Rho)) -0.1531271E+00 Diamond 0.1229667E+01 Metallicity 0.4728517E+01 Ellipticity 0.2684392E-01 Gb(Abramov) 0.2227620E+00 Vb(Abramov) -0.2923970E+00 Hb(Abramov) -0.6963496E-01 Ex_ueg -0.5851008E-01 Ec_ueg -0.8400356E-02 Delta_ex -0.6565589E-01 Delta_ec 0.1547080E-01 Delta_et -0.2056174E+00 Pxc 0.6965191E+01 Qxc -0.4243858E+01 3,-1 45 3 -1 1.664101 -0.077456 3.581108 Rho 0.3289045E+00 |GRAD(Rho)| 0.7605230E-15 GRAD(Rho)x 0.4801541E-15 GRAD(Rho)y 0.2043679E-16 GRAD(Rho)z -0.5894316E-15 Laplacian -0.1745223E+01 (-1/4)Del**2(Rho)) 0.4363059E+00 Diamond 0.6172926E+01 Metallicity -0.6187928E+01 Ellipticity 0.1737924E-02 Gb(Abramov) 0.1591010E+00 Vb(Abramov) -0.7545078E+00 Hb(Abramov) -0.5954068E+00 Ex_ueg -0.1676788E+00 Ec_ueg -0.2080205E-01 Delta_ex 0.1761324E+00 Delta_ec 0.6007531E-01 Delta_et -0.1445235E+01 Pxc 0.8060689E+01 Qxc 0.2931861E+01 3,-1 46 3 -1 -0.700243 2.498607 -2.007307 Rho 0.2546162E+00 |GRAD(Rho)| 0.4324170E-14 GRAD(Rho)x 0.3666446E-14 GRAD(Rho)y -0.2245057E-14 GRAD(Rho)z 0.4640385E-15 Laplacian 0.9001457E+00 (-1/4)Del**2(Rho)) -0.2250364E+00 Diamond 0.3421088E+01 Metallicity 0.7830274E+01 Ellipticity 0.1147309E-01 Gb(Abramov) 0.4437071E+00 Vb(Abramov) -0.6623778E+00 Hb(Abramov) -0.2186707E+00 Ex_ueg -0.1191881E+00 Ec_ueg -0.1545533E-01 Delta_ex -0.1104671E+00 Delta_ec 0.1955797E-01 Delta_et -0.2714389E+00 Pxc 0.7711780E+01 Qxc -0.5648188E+01 3,-1 47 3 -1 0.777354 -0.089987 2.532873 Rho 0.1635263E+00 |GRAD(Rho)| 0.4169151E-12 GRAD(Rho)x -0.3544065E-12 GRAD(Rho)y 0.7345738E-13 GRAD(Rho)z -0.2069255E-12 Laplacian 0.6680887E+00 (-1/4)Del**2(Rho)) -0.1670222E+00 Diamond 0.1777217E+01 Metallicity 0.5043808E+01 Ellipticity 0.1155449E+00 Gb(Abramov) 0.2517527E+00 Vb(Abramov) -0.3364833E+00 Hb(Abramov) -0.8473057E-01 Ex_ueg -0.6604430E-01 Ec_ueg -0.9314943E-02 Delta_ex -0.7573941E-01 Delta_ec 0.2095217E-01 Delta_et -0.2934965E+00 Pxc 0.7090145E+01 Qxc -0.3614871E+01 3,-1 48 3 -1 -0.711924 2.386810 1.179988 Rho 0.5287723E-01 |GRAD(Rho)| 0.2720865E-14 GRAD(Rho)x -0.4276989E-15 GRAD(Rho)y -0.9044691E-16 GRAD(Rho)z 0.2685516E-14 Laplacian 0.1340379E+00 (-1/4)Del**2(Rho)) -0.3350947E-01 Diamond 0.1250100E+00 Metallicity 0.3829718E+01 Ellipticity 0.2194645E-01 Gb(Abramov) 0.4372828E-01 Vb(Abramov) -0.5394709E-01 Hb(Abramov) -0.1021881E-01 Ex_ueg -0.1465806E-01 Ec_ueg -0.2574523E-02 Delta_ex -0.1325764E-01 Delta_ec 0.7683990E-02 Delta_et -0.8344597E-01 Pxc 0.5693507E+01 Qxc -0.1725359E+01 3,-1 49 3 -1 -1.496849 -0.452637 -1.480673 Rho 0.1438103E+00 |GRAD(Rho)| 0.1687460E-12 GRAD(Rho)x 0.1542646E-12 GRAD(Rho)y -0.6744803E-13 GRAD(Rho)z 0.1133222E-13 Laplacian 0.5959046E+00 (-1/4)Del**2(Rho)) -0.1489762E+00 Diamond 0.1146168E+01 Metallicity 0.4564778E+01 Ellipticity 0.2330511E-01 Gb(Abramov) 0.2126579E+00 Vb(Abramov) -0.2763397E+00 Hb(Abramov) -0.6368178E-01 Ex_ueg -0.5564656E-01 Ec_ueg -0.8048467E-02 Delta_ex -0.6331762E-01 Delta_ec 0.1524319E-01 Delta_et -0.2016258E+00 Pxc 0.6913932E+01 Qxc -0.4153830E+01 3,-1 50 3 -1 -0.636290 -0.510040 2.515476 Rho 0.1634546E+00 |GRAD(Rho)| 0.8852041E-14 GRAD(Rho)x 0.5805912E-14 GRAD(Rho)y 0.6143670E-14 GRAD(Rho)z -0.2627803E-14 Laplacian 0.6676328E+00 (-1/4)Del**2(Rho)) -0.1669082E+00 Diamond 0.1774909E+01 Metallicity 0.5043560E+01 Ellipticity 0.1162174E+00 Gb(Abramov) 0.2515741E+00 Vb(Abramov) -0.3362399E+00 Hb(Abramov) -0.8466585E-01 Ex_ueg -0.6600565E-01 Ec_ueg -0.9310290E-02 Delta_ex -0.7567846E-01 Delta_ec 0.2093746E-01 Delta_et -0.2932623E+00 Pxc 0.7089537E+01 Qxc -0.3614500E+01 3,-1 51 3 -1 -0.637585 2.111902 1.868110 Rho 0.2951424E+00 |GRAD(Rho)| 0.3617802E-15 GRAD(Rho)x 0.4763846E-16 GRAD(Rho)y 0.2279609E-15 GRAD(Rho)z -0.2768561E-15 Laplacian -0.1463730E+01 (-1/4)Del**2(Rho)) 0.3659325E+00 Diamond 0.4843402E+01 Metallicity -0.6159397E+01 Ellipticity 0.2379986E-02 Gb(Abramov) 0.1316989E+00 Vb(Abramov) -0.6293304E+00 Hb(Abramov) -0.4976314E+00 Ex_ueg -0.1451311E+00 Ec_ueg -0.1833426E-01 Delta_ex 0.1403795E+00 Delta_ec 0.5253929E-01 Delta_et -0.1201272E+01 Pxc 0.7915844E+01 Qxc 0.2671895E+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 41 49 29 23 46 43 22 24 27 26 30 44 35 36 39 25 34 48 37 47 50 38 45 33 51 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 7 9 11 13 14 14 14 15 16 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 16 15 18 14 15 16 17 19 20 18 1.897553 1.926531 1.897963 1.925906 1.721870 1.750722 2.765609 1.914160 1.726007 1.725646 2.691092 1.913408 1.725571 1.725927 2.711873 3.179773 3.170729 1.620743 1.662905 1.773369 1.773522 1.745750 0.983543 0.983419 1.019222 1.897925 1.926924 1.898329 1.926293 1.721913 1.750824 2.766047 1.914542 1.726073 1.725714 2.691630 1.913789 1.725639 1.725992 2.712542 3.184789 3.175610 1.626068 1.662954 1.774640 1.774798 1.746378 0.983761 0.983635 1.019289 23 23 23 23 21 21 31 23 21 21 30 23 21 21 31 35 35 21 21 21 21 21 17 18 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O W W O W O O O O O O O V O O O H H H -0.9736 -0.9741 2.4813 2.4117 -0.9740 2.4127 -0.7255 -0.7239 -0.7254 -0.7139 -0.8033 -0.7235 -0.9257 2.0827 -0.6837 -0.6839 -0.6939 0.3071 0.3146 0.3142 1.9454 1.9453 2.0771 2.0899 1.9457 2.0892 1.9771 1.9751 1.9772 1.9781 1.9701 1.9751 1.9794 1.9392 1.9044 1.9043 1.9073 0.5260 0.5930 0.5933 4.9922 4.9928 6.1006 6.1132 4.9918 6.1137 4.7094 4.7103 4.7092 4.6965 4.7950 4.7099 4.9193 6.0325 4.7491 4.7495 4.7557 0.1669 0.0924 0.0924 0.0361 0.0360 3.3149 3.3592 0.0365 3.3584 0.0391 0.0385 0.0391 0.0393 0.0382 0.0385 0.0270 2.9456 0.0302 0.0302 0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 14.0262 14.0260 0.0000 14.0259 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 O O W W O W O O O O O O O V O O O H H H -0.911985 -0.912344 2.453467 2.437512 -0.912613 2.437075 -0.761035 -0.758842 -0.760994 -0.744452 -0.725151 -0.758510 -0.934269 2.104599 -0.527665 -0.528293 -0.548806 0.076184 0.138113 0.138008 -0.714711 -0.714704 1.941995 1.943739 -0.720380 1.943404 -0.618688 -0.625428 -0.618826 -0.603301 -0.602890 -0.625559 -0.713486 1.551883 -0.670137 -0.670220 -0.623543 0.304178 0.418414 0.418260 -0.802085 -0.795403 1.953631 1.981093 -0.772450 1.966018 -0.559246 -0.617265 -0.550420 -0.587914 -0.423885 -0.619989 -0.681374 1.737574 -0.921397 -0.874994 -0.428857 -0.044926 0.536321 0.505566 -0.57426326 1.74952743 7.64544065 7.86405667 -12.97520907 -0.12978457 0.69267830 -12.14862641 -3.18580621 25.12383548 -123.0393 134.0967 -39.9906 -121.2586 -1.4473 -151.6391 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 0 Mar26-2024 16:42:46 Nodes: 1 Procs: 1 Mar26-2024 16:42:47 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar26-2024 16:42:48 Nodes: 1 Procs: 1 Mar26-2024 16:42:48 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar26-2024 16:42:50 Nodes: 1 Procs: 1 Mar26-2024 16:42:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar26-2024 16:42:51 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -5.46903043 -5.56703708 -5.56989392 -5.57009817 -5.57086193 -5.57107882 -5.57126789 -5.57137146 -5.57159384 -5.57183558 -5.57193318 -5.57214712 -5.57219530 -5.57221527 -5.57230784 -5.57239131 -5.57239165 -5.57241397 -5.57247127 -5.57250960 -5.57253959 -5.57258709 -5.57261065 -5.57262315 -5.57263308 GEOMETRY CONVERGED