ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 03:33:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.02 0.38 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 Sep08-2020 03:33:09 Nodes: 1 Procs: 1 Sep08-2020 03:33:09 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 03:33:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.65 0.02 0.71 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 Sep08-2020 03:33:09 Nodes: 1 Procs: 1 Sep08-2020 03:33:09 Nodes: 1 Procs: 1 0 Sep08-2020 03:33:10 Nodes: 1 Procs: 1 Sep08-2020 03:33:10 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 03:33:11 Hydrogen (TZP) kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.02 0.48 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 Sep08-2020 03:33:09 Nodes: 1 Procs: 1 Sep08-2020 03:33:09 Nodes: 1 Procs: 1 0 Sep08-2020 03:33:10 Nodes: 1 Procs: 1 Sep08-2020 03:33:10 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep08-2020 03:33:11 Nodes: 1 Procs: 1 Sep08-2020 03:33:11 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 03:33:12 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 395.75879999999984 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0.000 0.000 0.000 0.000 0.000 -7.769 -7.545 -7.306 -7.226 -7.180 -7.127 -6.916 -6.839 -6.262 -6.208 -3.475 -3.407 -3.222 -3.220 -2.847 -2.655 -2.342 -2.198 -2.174 -1.945 A A A A A A A A A A A A A A A A A A A A 0.00000000025457 0.00011852272083 0.00006609433329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 23 23 23 8 8 8 8 8 8 8 8 8 8 8 8 1 1 -1.750011 0.018739 0.630829 0.346635 2.517657 -0.076718 0.326287 -2.497384 -0.034979 2.424813 -0.000059 -0.727565 -1.164206 1.445173 -0.240270 -1.172157 -1.415793 -0.234365 1.843912 1.434327 0.133011 1.836797 -1.425512 0.141721 -1.169724 0.020510 2.139379 0.473096 3.440689 -1.431217 0.441996 -3.464409 -1.359590 1.848310 -0.003753 -2.237635 -3.556025 0.023399 0.659608 0.232863 3.494680 1.240581 0.201384 -3.430813 1.312604 4.231008 -0.003224 -0.749876 -3.962298 0.025534 1.550984 4.640821 -0.014151 -1.639563 1 3 -3 -1.750011 0.018739 0.630829 Rho 0.1070713E+05 3,-3 2 3 -3 0.346635 2.517657 -0.076718 Rho 0.1070682E+05 3,-3 3 3 -3 0.326287 -2.497384 -0.034979 Rho 0.1070682E+05 3,-3 4 3 -3 2.424813 -0.000059 -0.727565 Rho 0.1070713E+05 3,-3 5 3 -3 -1.164206 1.445173 -0.240270 Rho 0.3189999E+03 3,-3 6 3 -3 -1.172157 -1.415793 -0.234365 Rho 0.3190026E+03 3,-3 7 3 -3 1.843912 1.434327 0.133011 Rho 0.3190031E+03 3,-3 8 3 -3 1.836797 -1.425512 0.141721 Rho 0.3190010E+03 3,-3 9 3 -3 -1.169724 0.020510 2.139379 Rho 0.3194911E+03 3,-3 10 3 -3 0.473096 3.440689 -1.431217 Rho 0.3193682E+03 3,-3 11 3 -3 0.441996 -3.464409 -1.359590 Rho 0.3193677E+03 3,-3 12 3 -3 1.848310 -0.003753 -2.237635 Rho 0.3194905E+03 3,-3 13 3 -3 -3.556025 0.023399 0.659608 Rho 0.3187878E+03 3,-3 14 3 -3 0.232863 3.494680 1.240581 Rho 0.3193681E+03 3,-3 15 3 -3 0.201384 -3.430813 1.312604 Rho 0.3193682E+03 3,-3 16 3 -3 4.231008 -0.003224 -0.749876 Rho 0.3187871E+03 3,-3 17 3 -3 -3.962298 0.025534 1.550984 Rho 0.4615726E+00 3,-3 18 3 -3 4.640821 -0.014151 -1.639563 Rho 0.4615973E+00 3,-3 19 3 -1 1.085020 -1.951188 0.043110 Rho 0.1242973E+00 |GRAD(Rho)| 0.1570208E-15 GRAD(Rho)x 0.8804929E-16 GRAD(Rho)y 0.1290899E-15 GRAD(Rho)z 0.1544824E-16 Laplacian 0.5633605E+00 (-1/4)Del**2(Rho)) -0.1408401E+00 Diamond 0.1054686E+01 Metallicity 0.3786717E+01 Ellipticity 0.2147380E-01 Gb(Abramov) 0.1827804E+00 Vb(Abramov) -0.2247206E+00 Hb(Abramov) -0.4194025E-01 Ex_ueg -0.4581426E-01 Ec_ueg -0.6819096E-02 Delta_ex -0.5964205E-01 Delta_ec 0.1824505E-01 Delta_et -0.2416418E+00 Pxc 0.6718523E+01 Qxc -0.3268943E+01 3,-1 20 3 +1 0.336083 0.009605 -0.050193 Rho 0.3120537E-02 |GRAD(Rho)| 0.2799018E-17 GRAD(Rho)x -0.1043751E-17 GRAD(Rho)y 0.2591588E-17 GRAD(Rho)z 0.1695765E-18 Laplacian 0.8811757E-02 (-1/4)Del**2(Rho)) -0.2202939E-02 Diamond 0.5029523E-04 Metallicity 0.5211143E+00 Ellipticity -0.1241141E+01 Gb(Abramov) 0.1659957E-02 Vb(Abramov) -0.1116974E-02 Hb(Abramov) 0.5429826E-03 Ex_ueg -0.3367887E-03 Ec_ueg -0.6695072E-04 Delta_ex -0.2989023E-03 Delta_ec 0.9459076E-04 Delta_et -0.5214849E-03 Pxc 0.5030398E+01 Qxc -0.3159953E+01 3,+1 21 3 -1 1.098910 1.965666 0.018083 Rho 0.1245763E+00 |GRAD(Rho)| 0.3986035E-14 GRAD(Rho)x -0.3530040E-14 GRAD(Rho)y -0.1797289E-14 GRAD(Rho)z -0.4439012E-15 Laplacian 0.5641047E+00 (-1/4)Del**2(Rho)) -0.1410262E+00 Diamond 0.1059052E+01 Metallicity 0.3795880E+01 Ellipticity 0.2132240E-01 Gb(Abramov) 0.1832372E+00 Vb(Abramov) -0.2254482E+00 Hb(Abramov) -0.4221101E-01 Ex_ueg -0.4595142E-01 Ec_ueg -0.6836497E-02 Delta_ex -0.5975296E-01 Delta_ec 0.1826306E-01 Delta_et -0.2419948E+00 Pxc 0.6721487E+01 Qxc -0.3271794E+01 3,-1 22 3 -1 2.119795 0.734158 -0.300949 Rho 0.1603311E+00 |GRAD(Rho)| 0.1261920E-14 GRAD(Rho)x 0.1130729E-14 GRAD(Rho)y -0.1871119E-15 GRAD(Rho)z -0.5280923E-15 Laplacian 0.6958325E+00 (-1/4)Del**2(Rho)) -0.1739581E+00 Diamond 0.1752865E+01 Metallicity 0.4686024E+01 Ellipticity 0.1433085E-01 Gb(Abramov) 0.2518341E+00 Vb(Abramov) -0.3297100E+00 Hb(Abramov) -0.7787595E-01 Ex_ueg -0.6432926E-01 Ec_ueg -0.9108097E-02 Delta_ex -0.7801867E-01 Delta_ec 0.2102918E-01 Delta_et -0.2917446E+00 Pxc 0.7062866E+01 Qxc -0.3710019E+01 3,-1 23 3 -1 4.545760 -0.011679 -1.439455 Rho 0.3344989E+00 |GRAD(Rho)| 0.1059002E-14 GRAD(Rho)x -0.4250445E-15 GRAD(Rho)y -0.1602237E-16 GRAD(Rho)z -0.9698273E-15 Laplacian -0.1743691E+01 (-1/4)Del**2(Rho)) 0.4359226E+00 Diamond 0.6324138E+01 Metallicity -0.6369933E+01 Ellipticity 0.1479314E-02 Gb(Abramov) 0.1721846E+00 Vb(Abramov) -0.7802918E+00 Hb(Abramov) -0.6081072E+00 Ex_ueg -0.1714923E+00 Ec_ueg -0.2121713E-01 Delta_ex 0.1770355E+00 Delta_ec 0.6021428E-01 Delta_et -0.1457902E+01 Pxc 0.8082729E+01 Qxc 0.2940091E+01 3,-1 24 3 -1 -1.446556 -0.715491 0.201881 Rho 0.1597558E+00 |GRAD(Rho)| 0.1424280E-14 GRAD(Rho)x 0.1875124E-15 GRAD(Rho)y -0.1411335E-14 GRAD(Rho)z 0.3931535E-16 Laplacian 0.6932101E+00 (-1/4)Del**2(Rho)) -0.1733025E+00 Diamond 0.1737961E+01 Metallicity 0.4675658E+01 Ellipticity 0.1429232E-01 Gb(Abramov) 0.2505856E+00 Vb(Abramov) -0.3278686E+00 Hb(Abramov) -0.7728305E-01 Ex_ueg -0.6402171E-01 Ec_ueg -0.9070923E-02 Delta_ex -0.7765109E-01 Delta_ec 0.2095472E-01 Delta_et -0.2905054E+00 Pxc 0.7057905E+01 Qxc -0.3705661E+01 3,-1 25 3 -1 -0.426585 -1.946199 -0.124588 Rho 0.1249596E+00 |GRAD(Rho)| 0.2662649E-15 GRAD(Rho)x -0.2368907E-15 GRAD(Rho)y 0.1199404E-15 GRAD(Rho)z -0.1985218E-16 Laplacian 0.5660865E+00 (-1/4)Del**2(Rho)) -0.1415216E+00 Diamond 0.1066797E+01 Metallicity 0.3802006E+01 Ellipticity 0.2122435E-01 Gb(Abramov) 0.1840254E+00 Vb(Abramov) -0.2265293E+00 Hb(Abramov) -0.4250381E-01 Ex_ueg -0.4614001E-01 Ec_ueg -0.6860408E-02 Delta_ex -0.6000614E-01 Delta_ec 0.1831711E-01 Delta_et -0.2428658E+00 Pxc 0.6725549E+01 Qxc -0.3275962E+01 3,-1 26 3 -1 -1.447536 0.019664 1.414684 Rho 0.2496981E+00 |GRAD(Rho)| 0.3728596E-16 GRAD(Rho)x -0.1945804E-16 GRAD(Rho)y -0.1347146E-19 GRAD(Rho)z 0.3180609E-16 Laplacian 0.1004400E+01 (-1/4)Del**2(Rho)) -0.2510999E+00 Diamond 0.4354376E+01 Metallicity 0.6793056E+01 Ellipticity 0.2701332E-02 Gb(Abramov) 0.4516893E+00 Vb(Abramov) -0.6522786E+00 Hb(Abramov) -0.2005893E+00 Ex_ueg -0.1161284E+00 Ec_ueg -0.1511209E-01 Delta_ex -0.1257907E+00 Delta_ec 0.2759311E-01 Delta_et -0.4089565E+00 Pxc 0.7684475E+01 Qxc -0.4558772E+01 3,-1 27 3 -1 -1.442396 0.748775 0.198595 Rho 0.1600310E+00 |GRAD(Rho)| 0.1582808E-15 GRAD(Rho)x -0.5281272E-16 GRAD(Rho)y 0.1228223E-15 GRAD(Rho)z -0.8472489E-16 Laplacian 0.6961377E+00 (-1/4)Del**2(Rho)) -0.1740344E+00 Diamond 0.1747848E+01 Metallicity 0.4669369E+01 Ellipticity 0.1482617E-01 Gb(Abramov) 0.2514615E+00 Vb(Abramov) -0.3288885E+00 Hb(Abramov) -0.7742701E-01 Ex_ueg -0.6416879E-01 Ec_ueg -0.9088704E-02 Delta_ex -0.7800125E-01 Delta_ec 0.2101746E-01 Delta_et -0.2914251E+00 Pxc 0.7060280E+01 Qxc -0.3711260E+01 3,-1 28 3 -1 -0.412220 1.971141 -0.148236 Rho 0.1244625E+00 |GRAD(Rho)| 0.2391605E-14 GRAD(Rho)x -0.1520443E-14 GRAD(Rho)y -0.1786134E-14 GRAD(Rho)z 0.4666398E-15 Laplacian 0.5643923E+00 (-1/4)Del**2(Rho)) -0.1410981E+00 Diamond 0.1058373E+01 Metallicity 0.3788173E+01 Ellipticity 0.2155258E-01 Gb(Abramov) 0.1831494E+00 Vb(Abramov) -0.2252007E+00 Hb(Abramov) -0.4205130E-01 Ex_ueg -0.4589548E-01 Ec_ueg -0.6829401E-02 Delta_ex -0.5977025E-01 Delta_ec 0.1827472E-01 Delta_et -0.2421024E+00 Pxc 0.6720279E+01 Qxc -0.3270653E+01 3,-1 29 3 -1 -2.663086 0.021123 0.672287 Rho 0.1491892E+00 |GRAD(Rho)| 0.1648718E-12 GRAD(Rho)x 0.1583822E-12 GRAD(Rho)y -0.7560637E-14 GRAD(Rho)z 0.4517357E-13 Laplacian 0.6207959E+00 (-1/4)Del**2(Rho)) -0.1551990E+00 Diamond 0.1470534E+01 Metallicity 0.4658289E+01 Ellipticity 0.1084813E+00 Gb(Abramov) 0.2239596E+00 Vb(Abramov) -0.2927202E+00 Hb(Abramov) -0.6876063E-01 Ex_ueg -0.5843882E-01 Ec_ueg -0.8391629E-02 Delta_ex -0.6879284E-01 Delta_ec 0.1972504E-01 Delta_et -0.2714268E+00 Pxc 0.6963942E+01 Qxc -0.3487589E+01 3,-1 30 3 -1 0.261480 -2.983107 0.661560 Rho 0.2322143E+00 |GRAD(Rho)| 0.1133893E-14 GRAD(Rho)x 0.1010483E-15 GRAD(Rho)y 0.6711123E-15 GRAD(Rho)z -0.9083564E-15 Laplacian 0.9269115E+00 (-1/4)Del**2(Rho)) -0.2317279E+00 Diamond 0.3649298E+01 Metallicity 0.6522136E+01 Ellipticity 0.1354590E-01 Gb(Abramov) 0.4063787E+00 Vb(Abramov) -0.5810295E+00 Hb(Abramov) -0.1746508E+00 Ex_ueg -0.1054153E+00 Ec_ueg -0.1390257E-01 Delta_ex -0.1138046E+00 Delta_ec 0.2562780E-01 Delta_et -0.3755053E+00 Pxc 0.7582433E+01 Qxc -0.4440671E+01 3,-1 31 3 -1 2.116072 -0.729679 -0.296266 Rho 0.1604750E+00 |GRAD(Rho)| 0.5765096E-15 GRAD(Rho)x 0.2403277E-15 GRAD(Rho)y 0.4470716E-15 GRAD(Rho)z -0.2733731E-15 Laplacian 0.6977138E+00 (-1/4)Del**2(Rho)) -0.1744285E+00 Diamond 0.1758668E+01 Metallicity 0.4680384E+01 Ellipticity 0.1498111E-01 Gb(Abramov) 0.2523510E+00 Vb(Abramov) -0.3302735E+00 Hb(Abramov) -0.7792254E-01 Ex_ueg -0.6440628E-01 Ec_ueg -0.9117402E-02 Delta_ex -0.7823874E-01 Delta_ec 0.2106812E-01 Delta_et -0.2923016E+00 Pxc 0.7064105E+01 Qxc -0.3713608E+01 3,-1 32 3 -1 2.124315 -0.001987 -1.512206 Rho 0.2496435E+00 |GRAD(Rho)| 0.1151471E-13 GRAD(Rho)x 0.3952827E-14 GRAD(Rho)y 0.4515536E-15 GRAD(Rho)z 0.1080554E-13 Laplacian 0.1004255E+01 (-1/4)Del**2(Rho)) -0.2510636E+00 Diamond 0.4352761E+01 Metallicity 0.6791564E+01 Ellipticity 0.2679021E-02 Gb(Abramov) 0.4515615E+00 Vb(Abramov) -0.6520594E+00 Hb(Abramov) -0.2004979E+00 Ex_ueg -0.1160946E+00 Ec_ueg -0.1510829E-01 Delta_ex -0.1257664E+00 Delta_ec 0.2759217E-01 Delta_et -0.4089378E+00 Pxc 0.7684168E+01 Qxc -0.4558046E+01 3,-1 33 3 -1 3.338059 -0.001983 -0.765783 Rho 0.1491361E+00 |GRAD(Rho)| 0.7177492E-12 GRAD(Rho)x 0.7081852E-12 GRAD(Rho)y -0.2584565E-14 GRAD(Rho)z 0.1167521E-12 Laplacian 0.6208264E+00 (-1/4)Del**2(Rho)) -0.1552066E+00 Diamond 0.1469809E+01 Metallicity 0.4655298E+01 Ellipticity 0.1083299E+00 Gb(Abramov) 0.2238932E+00 Vb(Abramov) -0.2925799E+00 Hb(Abramov) -0.6868664E-01 Ex_ueg -0.5841110E-01 Ec_ueg -0.8388234E-02 Delta_ex -0.6878881E-01 Delta_ec 0.1972456E-01 Delta_et -0.2713966E+00 Pxc 0.6963456E+01 Qxc -0.3487470E+01 3,-1 34 3 -1 0.386302 -3.000456 -0.719552 Rho 0.2321719E+00 |GRAD(Rho)| 0.2212833E-12 GRAD(Rho)x -0.1640458E-13 GRAD(Rho)y 0.1376815E-12 GRAD(Rho)z 0.1724558E-12 Laplacian 0.9266446E+00 (-1/4)Del**2(Rho)) -0.2316612E+00 Diamond 0.3647515E+01 Metallicity 0.6522028E+01 Ellipticity 0.1353517E-01 Gb(Abramov) 0.4062575E+00 Vb(Abramov) -0.5808539E+00 Hb(Abramov) -0.1745964E+00 Ex_ueg -0.1053896E+00 Ec_ueg -0.1389966E-01 Delta_ex -0.1137670E+00 Delta_ec 0.2562234E-01 Delta_et -0.3754194E+00 Pxc 0.7582175E+01 Qxc -0.4440151E+01 3,-1 35 3 -1 -3.868038 0.025047 1.350507 Rho 0.3345004E+00 |GRAD(Rho)| 0.6174334E-13 GRAD(Rho)x 0.5425787E-13 GRAD(Rho)y -0.1761505E-15 GRAD(Rho)z -0.2946680E-13 Laplacian -0.1744101E+01 (-1/4)Del**2(Rho)) 0.4360253E+00 Diamond 0.6325548E+01 Metallicity -0.6368480E+01 Ellipticity 0.1461076E-02 Gb(Abramov) 0.1721195E+00 Vb(Abramov) -0.7802644E+00 Hb(Abramov) -0.6081449E+00 Ex_ueg -0.1714933E+00 Ec_ueg -0.2121724E-01 Delta_ex 0.1770779E+00 Delta_ec 0.6022777E-01 Delta_et -0.1458234E+01 Pxc 0.8082735E+01 Qxc 0.2940137E+01 3,-1 36 3 -1 0.287622 3.025908 0.604055 Rho 0.2322299E+00 |GRAD(Rho)| 0.2063229E-14 GRAD(Rho)x 0.2481452E-15 GRAD(Rho)y -0.1182305E-14 GRAD(Rho)z -0.1672571E-14 Laplacian 0.9268776E+00 (-1/4)Del**2(Rho)) -0.2317194E+00 Diamond 0.3649587E+01 Metallicity 0.6523106E+01 Ellipticity 0.1363241E-01 Gb(Abramov) 0.4064013E+00 Vb(Abramov) -0.5810832E+00 Hb(Abramov) -0.1746819E+00 Ex_ueg -0.1054248E+00 Ec_ueg -0.1390365E-01 Delta_ex -0.1138031E+00 Delta_ec 0.2562768E-01 Delta_et -0.3755109E+00 Pxc 0.7582528E+01 Qxc -0.4440631E+01 3,-1 37 3 -1 0.412242 2.998008 -0.776863 Rho 0.2322627E+00 |GRAD(Rho)| 0.4233784E-14 GRAD(Rho)x 0.1341582E-15 GRAD(Rho)y -0.2253384E-14 GRAD(Rho)z 0.3581786E-14 Laplacian 0.9270437E+00 (-1/4)Del**2(Rho)) -0.2317609E+00 Diamond 0.3650803E+01 Metallicity 0.6523473E+01 Ellipticity 0.1345743E-01 Gb(Abramov) 0.4064883E+00 Vb(Abramov) -0.5812157E+00 Hb(Abramov) -0.1747274E+00 Ex_ueg -0.1054446E+00 Ec_ueg -0.1390590E-01 Delta_ex -0.1138272E+00 Delta_ec 0.2563075E-01 Delta_et -0.3755602E+00 Pxc 0.7582726E+01 Qxc -0.4441040E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 24 26 29 28 21 37 36 25 19 34 30 22 31 32 33 35 23 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 13 16 5 6 9 13 5 7 10 14 6 8 11 15 7 8 12 16 17 18 1.771072 1.772105 1.616311 1.806249 1.860003 1.859953 1.643973 1.644017 1.858744 1.860584 1.644117 1.644041 1.770735 1.770124 1.616379 1.806335 0.979599 0.979597 1.771443 1.772483 1.616333 1.807296 1.860232 1.860180 1.644056 1.644099 1.858971 1.860814 1.644202 1.644126 1.771114 1.770497 1.616401 1.807385 0.979734 0.979731 21 21 19 21 21 21 21 21 21 21 21 21 21 21 19 21 18 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 V V V V O O O O O O O O O O O O H H 1.8952 1.7531 1.7529 1.8954 -0.9783 -0.9781 -0.9779 -0.9782 -0.6854 -0.7793 -0.7800 -0.6859 -0.7521 -0.7797 -0.7793 -0.7525 0.3051 0.3050 1.9550 1.9824 1.9824 1.9547 1.9584 1.9586 1.9587 1.9585 1.9839 1.9725 1.9725 1.9838 1.8950 1.9725 1.9725 1.8949 0.5971 0.5973 6.1249 6.1821 6.1822 6.1248 4.9957 4.9951 4.9948 4.9954 4.6723 4.7813 4.7820 4.6729 4.8289 4.7816 4.7813 4.8295 0.0977 0.0978 3.0249 3.0823 3.0825 3.0251 0.0242 0.0244 0.0244 0.0243 0.0292 0.0255 0.0255 0.0292 0.0281 0.0255 0.0255 0.0281 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 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 V V V V O O O O O O O O O O O O H H 2.048714 2.012376 2.012256 2.048821 -0.991575 -0.991061 -0.990846 -0.991471 -0.817860 -0.897370 -0.897763 -0.818510 -0.577525 -0.897407 -0.897317 -0.578010 0.112348 0.112199 1.619452 1.616469 1.616356 1.619499 -0.811779 -0.811878 -0.811612 -0.811684 -0.685431 -0.781324 -0.781924 -0.686271 -0.767632 -0.781473 -0.781314 -0.768094 0.404417 0.404225 1.423964 1.697123 1.697016 1.418365 -0.815991 -0.815266 -0.813584 -0.813814 -0.589961 -0.800205 -0.801175 -0.588683 -0.650970 -0.800497 -0.800119 -0.649897 0.352254 0.351441 -3.25609627 -0.09444460 0.55117399 3.30376686 41.67782550 -0.55346011 -10.09301872 -59.88699228 0.76589799 18.20916678 -91.7902 132.8828 -56.8314 -121.5074 -7.3760 -144.6222 Sep08-2020 03:33:09 Nodes: 1 Procs: 1 Sep08-2020 03:33:09 Nodes: 1 Procs: 1 0 Sep08-2020 03:33:10 Nodes: 1 Procs: 1 Sep08-2020 03:33:10 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep08-2020 03:33:11 Nodes: 1 Procs: 1 Sep08-2020 03:33:11 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep08-2020 03:33:12 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -4.92089958 -5.14137001 -5.12600625 -5.27646497 -5.29529935 -5.30211370 -5.30494120 -5.30770823 -5.30987603 -5.31108218 -5.31187131 -5.31236384 -5.31249101 -5.31264679 -5.31273445 -5.31294883 -5.31306831 -5.31321527 -5.31314874 -5.31329737 -5.31372377 -5.31394140 -5.31412955 -5.29819822 -5.30616676 -5.31344394 -5.31380063 -5.31410847 -5.31447246 -5.31448412 -5.31455623 -5.31460034 -5.31462123 -5.31464352 -5.31465978 -5.31468611 -5.31471215 -5.31472877 -5.31474152 -5.31475628 -5.31476075 -5.31477024 -5.31477024 -5.31475428 -5.31474930 -5.31475141 -5.31476741 -5.31477280 -5.31477426 -5.31476969 GEOMETRY CONVERGED