ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 08:29:42 Vanadium (TZP, 2p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.66 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 08:29:42 Nodes: 1 Procs: 1 Sep08-2020 08:29:42 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 08:29:43 Vanadium (TZP, 2p frozen) 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) 0.42 0.03 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 08:29:42 Nodes: 1 Procs: 1 Sep08-2020 08:29:42 Nodes: 1 Procs: 1 0 Sep08-2020 08:29:43 Nodes: 1 Procs: 1 Sep08-2020 08:29:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 08:29:44 Vanadium (TZP, 2p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 312.8185 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298.150000 2017.1327 8331.2099 9067.0879 1 NOSYM 298.15 43.117 33.388 43.905 120.410 0.889 0.889 25.907 27.684 2.981 2.981 40.364 46.326 312.8185 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;1;2;3/rA:13nVVVO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:3.2017,2.1683,11.8465;4.3566,5.253,10.8987;3.6513,8.0751,12.6323;4.5984,5.0834,9.244;5.8222,5.1024,11.6917;1.5767,1.6938,12.042;3.9105,1.3278,10.5493;3.6301,6.8825,11.1778;5.0861,8.9895,12.59;3.5301,7.2209,14.0947;2.3,9.0943,12.4361;3.1871,4.0064,11.4709;4.0734,1.8833,13.2783;/R:/0/N:6,7,13,9,10,11,4,5,12,8,1,3,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 -5.741 -5.503 -5.423 -5.047 -4.972 -4.895 -4.844 -4.797 -4.426 -4.423 -1.361 -1.106 -0.783 -0.594 -0.485 -0.393 -0.189 -0.098 0.226 0.430 A A A A A A A A A A A A A A A A A A A A 0.00000000020119 0.00006127271530 0.00004389525472 1 2 3 4 5 6 7 8 9 10 11 12 13 23 23 23 8 8 8 8 8 8 8 8 8 8 3.201726 2.168337 11.846494 4.356619 5.252967 10.898685 3.651332 8.075059 12.632319 4.598392 5.083430 9.244013 5.822207 5.102386 11.691722 1.576701 1.693761 12.041971 3.910495 1.327808 10.549256 3.630063 6.882468 11.177767 5.086143 8.989507 12.589962 3.530139 7.220937 14.094723 2.299960 9.094323 12.436138 3.187075 4.006422 11.470877 4.073365 1.883293 13.278348 1 3 -3 3.201726 2.168337 11.846494 Rho 0.1070713E+05 3,-3 2 3 -3 4.356619 5.252967 10.898685 Rho 0.1070715E+05 3,-3 3 3 -3 3.651332 8.075059 12.632319 Rho 0.1070714E+05 3,-3 4 3 -3 4.598392 5.083430 9.244013 Rho 0.3192051E+03 3,-3 5 3 -3 5.822207 5.102386 11.691722 Rho 0.3192318E+03 3,-3 6 3 -3 1.576701 1.693761 12.041971 Rho 0.3191323E+03 3,-3 7 3 -3 3.910495 1.327808 10.549256 Rho 0.3191429E+03 3,-3 8 3 -3 3.630063 6.882468 11.177767 Rho 0.3189018E+03 3,-3 9 3 -3 5.086143 8.989507 12.589962 Rho 0.3191362E+03 3,-3 10 3 -3 3.530139 7.220937 14.094723 Rho 0.3191504E+03 3,-3 11 3 -3 2.299960 9.094323 12.436138 Rho 0.3191325E+03 3,-3 12 3 -3 3.187075 4.006422 11.470877 Rho 0.3188933E+03 3,-3 13 3 -3 4.073365 1.883293 13.278348 Rho 0.3191396E+03 3,-3 14 3 -1 3.648713 7.467070 11.907157 Rho 0.1179690E+00 |GRAD(Rho)| 0.1214018E-14 GRAD(Rho)x 0.2481181E-16 GRAD(Rho)y -0.8160477E-15 GRAD(Rho)z -0.8984936E-15 Laplacian 0.5306688E+00 (-1/4)Del**2(Rho)) -0.1326672E+00 Diamond 0.9273186E+00 Metallicity 0.3684703E+01 Ellipticity 0.1448889E-01 Gb(Abramov) 0.1699180E+00 Vb(Abramov) -0.2071688E+00 Hb(Abramov) -0.3725080E-01 Ex_ueg -0.4273090E-01 Ec_ueg -0.6425855E-02 Delta_ex -0.5544007E-01 Delta_ec 0.1724218E-01 Delta_et -0.2257244E+00 Pxc 0.6649838E+01 Qxc -0.3215374E+01 3,-1 15 3 -1 4.388098 8.546002 12.612339 Rho 0.1981701E+00 |GRAD(Rho)| 0.1862641E-12 GRAD(Rho)x -0.1765518E-12 GRAD(Rho)y -0.5874412E-13 GRAD(Rho)z 0.8537362E-14 Laplacian 0.8093668E+00 (-1/4)Del**2(Rho)) -0.2023417E+00 Diamond 0.2617591E+01 Metallicity 0.5734970E+01 Ellipticity 0.1150555E-01 Gb(Abramov) 0.3282984E+00 Vb(Abramov) -0.4542551E+00 Hb(Abramov) -0.1259567E+00 Ex_ueg -0.8533014E-01 Ec_ueg -0.1159565E-01 Delta_ex -0.9543258E-01 Delta_ec 0.2310061E-01 Delta_et -0.3309501E+00 Pxc 0.7358806E+01 Qxc -0.4131171E+01 3,-1 16 3 -1 4.482890 5.165129 10.046259 Rho 0.2099639E+00 |GRAD(Rho)| 0.1024981E-13 GRAD(Rho)x -0.1222105E-14 GRAD(Rho)y 0.1224890E-14 GRAD(Rho)z 0.1010270E-13 Laplacian 0.8479981E+00 (-1/4)Del**2(Rho)) -0.2119995E+00 Diamond 0.2951007E+01 Metallicity 0.6027346E+01 Ellipticity 0.1153888E-01 Gb(Abramov) 0.3542988E+00 Vb(Abramov) -0.4965980E+00 Hb(Abramov) -0.1422992E+00 Ex_ueg -0.9216754E-01 Ec_ueg -0.1238757E-01 Delta_ex -0.1014946E+00 Delta_ec 0.2398227E-01 Delta_et -0.3466951E+00 Pxc 0.7440324E+01 Qxc -0.4232069E+01 3,-1 17 3 -1 3.994639 6.080160 11.051669 Rho 0.1460169E+00 |GRAD(Rho)| 0.7207245E-15 GRAD(Rho)x -0.2028003E-15 GRAD(Rho)y 0.4113558E-15 GRAD(Rho)z 0.5559696E-15 Laplacian 0.6372258E+00 (-1/4)Del**2(Rho)) -0.1593065E+00 Diamond 0.1430502E+01 Metallicity 0.4378495E+01 Ellipticity 0.2731145E-01 Gb(Abramov) 0.2224581E+00 Vb(Abramov) -0.2856096E+00 Hb(Abramov) -0.6315159E-01 Ex_ueg -0.5678789E-01 Ec_ueg -0.8189025E-02 Delta_ex -0.6984264E-01 Delta_ec 0.1959860E-01 Delta_et -0.2672738E+00 Pxc 0.6934634E+01 Qxc -0.3563655E+01 3,-1 18 3 -1 3.565777 1.734511 11.180705 Rho 0.1989050E+00 |GRAD(Rho)| 0.5055867E-14 GRAD(Rho)x -0.1187085E-14 GRAD(Rho)y 0.4432535E-14 GRAD(Rho)z 0.2122559E-14 Laplacian 0.8127047E+00 (-1/4)Del**2(Rho)) -0.2031762E+00 Diamond 0.2640531E+01 Metallicity 0.5746760E+01 Ellipticity 0.1199816E-01 Gb(Abramov) 0.3300516E+00 Vb(Abramov) -0.4569270E+00 Hb(Abramov) -0.1268754E+00 Ex_ueg -0.8575232E-01 Ec_ueg -0.1164477E-01 Delta_ex -0.9591628E-01 Delta_ec 0.2317982E-01 Delta_et -0.3322730E+00 Pxc 0.7364021E+01 Qxc -0.4137921E+01 3,-1 19 3 -1 3.649421 2.019806 12.582345 Rho 0.1990108E+00 |GRAD(Rho)| 0.1743782E-14 GRAD(Rho)x -0.1071995E-14 GRAD(Rho)y 0.3432816E-15 GRAD(Rho)z -0.1331826E-14 Laplacian 0.8125303E+00 (-1/4)Del**2(Rho)) -0.2031326E+00 Diamond 0.2641934E+01 Metallicity 0.5753094E+01 Ellipticity 0.1158746E-01 Gb(Abramov) 0.3301952E+00 Vb(Abramov) -0.4572578E+00 Hb(Abramov) -0.1270626E+00 Ex_ueg -0.8581319E-01 Ec_ueg -0.1165185E-01 Delta_ex -0.9591016E-01 Delta_ec 0.2317521E-01 Delta_et -0.3322415E+00 Pxc 0.7364771E+01 Qxc -0.4138480E+01 3,-1 20 3 -1 2.367692 1.922391 11.947282 Rho 0.1970615E+00 |GRAD(Rho)| 0.1029598E-13 GRAD(Rho)x -0.4860148E-15 GRAD(Rho)y -0.1000340E-13 GRAD(Rho)z 0.2388088E-14 Laplacian 0.8038165E+00 (-1/4)Del**2(Rho)) -0.2009541E+00 Diamond 0.2580017E+01 Metallicity 0.5720835E+01 Ellipticity 0.1328945E-01 Gb(Abramov) 0.3255736E+00 Vb(Abramov) -0.4501931E+00 Hb(Abramov) -0.1246195E+00 Ex_ueg -0.8469431E-01 Ec_ueg -0.1152162E-01 Delta_ex -0.9463270E-01 Delta_ec 0.2294740E-01 Delta_et -0.3284195E+00 Pxc 0.7350906E+01 Qxc -0.4123897E+01 3,-1 21 3 -1 3.204461 3.093295 11.655441 Rho 0.1187333E+00 |GRAD(Rho)| 0.1193407E-12 GRAD(Rho)x -0.9812023E-14 GRAD(Rho)y -0.1158269E-12 GRAD(Rho)z 0.2701983E-13 Laplacian 0.5413998E+00 (-1/4)Del**2(Rho)) -0.1353499E+00 Diamond 0.9522512E+00 Metallicity 0.3650754E+01 Ellipticity 0.2158951E-01 Gb(Abramov) 0.1725882E+00 Vb(Abramov) -0.2098264E+00 Hb(Abramov) -0.3723824E-01 Ex_ueg -0.4310044E-01 Ec_ueg -0.6473202E-02 Delta_ex -0.5662785E-01 Delta_ec 0.1753740E-01 Delta_et -0.2298587E+00 Pxc 0.6658287E+01 Qxc -0.3228977E+01 3,-1 22 3 -1 3.773537 4.610076 11.188198 Rho 0.1467817E+00 |GRAD(Rho)| 0.3089084E-15 GRAD(Rho)x -0.4691546E-16 GRAD(Rho)y -0.1876987E-15 GRAD(Rho)z -0.2408164E-15 Laplacian 0.6462936E+00 (-1/4)Del**2(Rho)) -0.1615734E+00 Diamond 0.1462578E+01 Metallicity 0.4354817E+01 Ellipticity 0.2008513E-01 Gb(Abramov) 0.2249860E+00 Vb(Abramov) -0.2883987E+00 Hb(Abramov) -0.6341264E-01 Ex_ueg -0.5718485E-01 Ec_ueg -0.8237817E-02 Delta_ex -0.7095005E-01 Delta_ec 0.1990127E-01 Delta_et -0.2717482E+00 Pxc 0.6941749E+01 Qxc -0.3565102E+01 3,-1 23 3 -1 2.957705 8.599779 12.533440 Rho 0.1971851E+00 |GRAD(Rho)| 0.3581461E-15 GRAD(Rho)x 0.2492153E-15 GRAD(Rho)y -0.1799371E-15 GRAD(Rho)z 0.1838015E-15 Laplacian 0.8034126E+00 (-1/4)Del**2(Rho)) -0.2008531E+00 Diamond 0.2581546E+01 Metallicity 0.5729692E+01 Ellipticity 0.1356227E-01 Gb(Abramov) 0.3257065E+00 Vb(Abramov) -0.4505599E+00 Hb(Abramov) -0.1248534E+00 Ex_ueg -0.8476511E-01 Ec_ueg -0.1152986E-01 Delta_ex -0.9460582E-01 Delta_ec 0.2294322E-01 Delta_et -0.3284194E+00 Pxc 0.7351789E+01 Qxc -0.4123476E+01 3,-1 24 3 -1 5.113400 5.174988 11.306534 Rho 0.2140013E+00 |GRAD(Rho)| 0.3890347E-14 GRAD(Rho)x -0.1318106E-14 GRAD(Rho)y 0.3631222E-14 GRAD(Rho)z 0.4600274E-15 Laplacian 0.8699736E+00 (-1/4)Del**2(Rho)) -0.2174934E+00 Diamond 0.3103992E+01 Metallicity 0.6064585E+01 Ellipticity 0.8559674E-02 Gb(Abramov) 0.3648301E+00 Vb(Abramov) -0.5121669E+00 Hb(Abramov) -0.1473367E+00 Ex_ueg -0.9453811E-01 Ec_ueg -0.1266044E-01 Delta_ex -0.1046569E+00 Delta_ec 0.2455635E-01 Delta_et -0.3561098E+00 Pxc 0.7467204E+01 Qxc -0.4261908E+01 3,-1 25 3 -1 3.589161 7.637638 13.385309 Rho 0.2002748E+00 |GRAD(Rho)| 0.2349731E-14 GRAD(Rho)x 0.8361581E-16 GRAD(Rho)y 0.1439218E-14 GRAD(Rho)z -0.1855504E-14 Laplacian 0.8183650E+00 (-1/4)Del**2(Rho)) -0.2045912E+00 Diamond 0.2681635E+01 Metallicity 0.5772671E+01 Ellipticity 0.1219320E-01 Gb(Abramov) 0.3332338E+00 Vb(Abramov) -0.4618764E+00 Hb(Abramov) -0.1286426E+00 Ex_ueg -0.8654067E-01 Ec_ueg -0.1173641E-01 Delta_ex -0.9675217E-01 Delta_ec 0.2330988E-01 Delta_et -0.3344829E+00 Pxc 0.7373692E+01 Qxc -0.4150694E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 20 18 21 19 16 24 17 22 14 15 25 23 1 1 1 1 2 2 2 2 3 3 3 3 6 7 12 13 4 5 8 12 8 9 10 11 1.704154 1.700491 1.876129 1.700356 1.680815 1.673179 1.805836 1.802529 1.881077 1.701967 1.697891 1.703993 1.704224 1.700560 1.876265 1.700427 1.680853 1.673212 1.806091 1.802851 1.881317 1.702035 1.697954 1.704060 21 21 21 21 21 21 21 21 21 21 21 21 1 2 3 4 5 6 7 8 9 10 11 12 13 V V V O O O O O O O O O O 1.5643 1.6960 1.5669 -0.9247 -0.9013 -0.9936 -0.9824 -1.0446 -0.9893 -0.9747 -0.9930 -1.0387 -0.9849 2.0210 2.0000 2.0215 1.9542 1.9555 1.9446 1.9448 1.9440 1.9444 1.9456 1.9445 1.9433 1.9446 6.3128 6.2394 6.3114 4.9495 4.9243 5.0301 5.0186 5.0789 5.0260 5.0099 5.0296 5.0744 5.0213 3.1019 3.0646 3.1003 0.0210 0.0215 0.0188 0.0190 0.0216 0.0189 0.0192 0.0189 0.0211 0.0190 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 V V V O O O O O O O O O O 1.953768 1.987785 1.953142 -1.040812 -1.026853 -1.111241 -1.105285 -1.094413 -1.107996 -1.098471 -1.110674 -1.093801 -1.105149 1.604009 1.621862 1.607607 -0.957597 -0.910853 -1.039396 -1.017409 -0.927196 -1.022089 -1.005782 -1.038596 -0.899583 -1.014977 1.630382 1.660273 1.941536 -0.954012 -0.920415 -1.043974 -1.030959 -1.050646 -1.100856 -1.098647 -1.110298 -0.901483 -1.020901 -90.09648373 -122.19930211 -287.64305280 325.25155133 1328.53144389 -527.06486307 -1194.77282022 816.00629471 -1662.03431151 -2144.53773860 -61.7161 107.8866 -10.9119 -114.7150 -42.0306 -121.4870 Sep08-2020 08:29:42 Nodes: 1 Procs: 1 Sep08-2020 08:29:42 Nodes: 1 Procs: 1 0 Sep08-2020 08:29:43 Nodes: 1 Procs: 1 Sep08-2020 08:29:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep08-2020 08:29:44 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5 -4.42646005 -4.46053147 -4.46370120 -4.46439944 -4.46477538 -4.46477302 -4.46494293 -4.46507720 -4.46523392 -4.46533799 -4.46540239 -4.46542503 -4.46525885 -4.46524589 -4.46511556 -4.46499787 -4.46481430 -4.46492635 -4.46474013 -4.46467524 -4.46462878 -4.46471246 -4.46465563 -4.46460485 -4.46450437 -4.46450027 -4.46439247 -4.46439119 -4.46436536 -4.46434614 -4.46429397 -4.46424494 -4.46427041 -4.46429032 -4.46433381 -4.46440893 -4.46450419 -4.46439831 -4.46436590 -4.46446437 -4.46454185 -4.46463774 -4.46459445 -4.46452351 -4.46451139 -4.46451292 -4.46452893 -4.46454616 -4.46449651 -4.46466822 -4.46475968 -4.46464958 -4.46471840 -4.46464135 -4.46462028 -4.46456533 GEOMETRY CONVERGED