ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 07:52:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.01 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 07:52:00 Nodes: 1 Procs: 1 Sep08-2020 07:52:00 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 07:52:01 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 07:52:00 Nodes: 1 Procs: 1 Sep08-2020 07:52:00 Nodes: 1 Procs: 1 0 Sep08-2020 07:52:01 Nodes: 1 Procs: 1 Sep08-2020 07:52:01 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 07:52:02 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) 0.42 0.04 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 07:52:00 Nodes: 1 Procs: 1 Sep08-2020 07:52:00 Nodes: 1 Procs: 1 0 Sep08-2020 07:52:01 Nodes: 1 Procs: 1 Sep08-2020 07:52:01 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep08-2020 07:52:02 Nodes: 1 Procs: 1 Sep08-2020 07:52:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 07:52:03 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 114.93909999999998 AuxInfo=1/1/N:4;2;3;5;1/rA:6nVO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2095,1.1795,2.7596;1.3563,-.1684,2.6094;-.6803,1.3294,1.2279;1.1426,2.8541,3.1985;-.9335,.8514,4.0779;1.9204,3.0288,2.6297;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV:2.1,3.1,4.1 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.V ADF 2019 Sep08-2020 07:52:01 1 1 Vanadium TZP 2p t21.O ADF 2019 Sep08-2020 07:52:02 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep08-2020 07:52:00 1 1 Hydrogen TZP 1 1 -1.82233639 0.07903232 0.00100000 F 0.04229880 0.00066667 F 0.07903232 0.04229880 0.05872830 0.01000000 F 0.03120720 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:4;2;3;5;1/rA:6nVO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2033,1.1647,2.7545;1.3452,-.1097,2.6196;-.6424,1.351,1.27;1.1164,2.8145,3.1978;-.8914,.8764,4.0434;1.8839,2.9779,2.6176;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV:2.1,3.1,4.1 2 2 -1.83455600 0.02288631 0.00100000 F 0.01198350 0.00066667 F 0.02288631 0.01198350 0.02845316 0.01000000 F 0.01560873 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:4;2;3;5;1/rA:6nVO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2022,1.1622,2.7546;1.342,-.0813,2.6248;-.6221,1.3635,1.2885;1.1051,2.7941,3.2018;-.8744,.8866,4.028;1.8621,2.9497,2.6053;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV:2.1,3.1,4.1 3 3 -1.83541855 0.01137332 0.00100000 F 0.00473670 0.00066667 F 0.01137332 0.00473670 0.00383744 0.01000000 T 0.00245845 0.00666667 T Cartesian 114.93909999999998 AuxInfo=1/1/N:4;2;3;5;1/rA:6nVO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2038,1.1648,2.7561;1.3452,-.0843,2.6251;-.6222,1.3658,1.2849;1.1072,2.7941,3.2043;-.8782,.8853,4.031;1.8592,2.9491,2.6015;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV:2.1,3.1,4.1 4 4 -1.83553625 0.00449122 0.00100000 F 0.00154020 0.00066667 F 0.00449122 0.00154020 0.00715522 0.01000000 T 0.00325825 0.00666667 T Cartesian 114.93909999999998 AuxInfo=1/1/N:4;2;3;5;1/rA:6nVO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2054,1.1669,2.7579;1.3473,-.0837,2.6264;-.6184,1.3702,1.2844;1.1084,2.7906,3.2082;-.8797,.8853,4.0312;1.852,2.9456,2.5947;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV:2.1,3.1,4.1 5 5 -1.83556015 0.00127495 0.00100000 F 0.00053547 0.00066667 T 0.00127495 0.00053547 0.00966687 0.01000000 T 0.00414302 0.00666667 T Cartesian 114.93909999999998 AuxInfo=1/1/N:4;2;3;5;1/rA:6nVO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2072,1.168,2.7599;1.3478,-.0842,2.6284;-.6126,1.3756,1.2847;1.1109,2.7857,3.2134;-.8807,.8856,4.0305;1.8424,2.944,2.5859;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV:2.1,3.1,4.1 6 6 CONVERGED -1.83556153 0.00068732 0.00100000 T 0.00029875 0.00066667 T 0.00068732 0.00029875 0.00533772 0.01000000 T 0.00245244 0.00666667 T NOSYM -2 V O O O O H 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 66.03 32.18 103.05 0.563033 152.511 236.291 259.849 301.766 326.113 328.448 567.309 697.258 837.528 843.470 856.155 3675.636 V O O O O H -0.012 0.008 -0.003 0.041 0.066 -0.001 -0.050 -0.040 0.005 0.026 -0.007 -0.016 -0.019 -0.010 -0.012 0.626 -0.544 0.548 0.047 -0.004 -0.106 -0.056 -0.110 -0.082 -0.101 -0.223 -0.070 -0.182 -0.012 0.383 0.187 0.341 0.064 0.025 0.281 0.697 -0.083 0.046 -0.033 0.147 0.259 0.045 -0.108 -0.194 -0.063 0.310 -0.239 0.176 -0.055 0.009 -0.014 -0.467 0.286 -0.599 0.113 0.200 0.017 -0.355 -0.199 0.018 -0.173 -0.379 0.108 0.208 0.276 0.096 -0.050 -0.363 -0.281 0.155 0.472 0.085 0.130 -0.088 0.120 0.248 -0.015 -0.394 -0.140 -0.095 0.357 -0.016 0.040 -0.026 -0.492 0.338 -0.305 -0.218 0.200 -0.221 -0.099 0.059 0.161 -0.197 0.115 -0.563 0.529 -0.348 -0.208 0.034 0.055 -0.031 -0.058 0.004 0.289 0.119 -0.203 0.004 0.147 0.253 0.064 -0.099 0.024 -0.001 0.014 -0.064 0.074 -0.400 -0.713 -0.197 0.035 -0.033 -0.084 -0.278 -0.304 0.061 0.001 -0.009 -0.009 -0.005 0.022 0.004 0.006 0.007 0.007 0.021 -0.040 -0.057 -0.040 -0.012 0.044 0.256 0.841 0.465 0.227 -0.137 0.245 -0.247 0.276 -0.012 -0.422 0.107 -0.724 -0.004 0.019 -0.011 -0.048 0.027 -0.028 -0.058 0.086 -0.061 0.078 -0.191 -0.095 -0.538 0.604 0.075 0.190 -0.032 0.388 -0.025 -0.010 0.012 0.130 0.059 -0.165 -0.103 -0.169 -0.117 -0.177 -0.024 0.188 0.055 -0.032 -0.037 0.036 -0.004 -0.016 0.020 -0.036 -0.057 0.440 0.113 -0.509 0.193 0.559 0.325 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.047 0.011 -0.039 -0.000 0.000 0.000 -0.751 -0.174 0.633 152.510976 236.291260 259.848636 301.766451 326.113161 328.447759 567.309222 697.258029 837.527869 843.470089 856.154927 3675.636146 3348.223894 66.472024 860.993727 545.845171 6.412551 33.086854 1959.439304 727.090729 3148.036593 1325.762196 2598.588781 81.704367 127.995194 3.936993 56.078772 41.287492 0.524176 2.723955 278.631189 127.075024 660.871631 280.293733 557.658067 75.275882 1.000000 298.150000 450.0511 493.5162 499.4751 1 NOSYM 298.15 40.159 26.209 11.427 77.794 0.889 0.889 15.055 16.833 2.981 2.981 14.015 19.977 114.93909999999998 AuxInfo=1/1/N:4;2;3;5;1/rA:6nVO1O1OO1H/rB:s1;s1;s1;s1;s4;/rC:.2072,1.168,2.7599;1.3478,-.0842,2.6284;-.6126,1.3756,1.2847;1.1109,2.7857,3.2134;-.8807,.8856,4.0305;1.8424,2.944,2.5859;/R:/0/N:4,2,3,5,1/E:(2,3,4)/CRV:2.1,3.1,4.1 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -7.184 -7.150 -7.039 -6.660 -6.406 -5.979 -5.928 -5.266 -5.078 -4.650 -0.855 -0.725 -0.343 0.150 0.900 0.985 1.275 4.770 4.802 5.645 A A A A A A A A A A A A A A A A A A A A 0.00000000007436 0.00003230397921 0.00002295486342 1 2 3 4 5 6 23 8 8 8 8 1 0.207205 1.167997 2.759928 1.347803 -0.084168 2.628396 -0.612623 1.375618 1.284745 1.110909 2.785737 3.213434 -0.880707 0.885635 4.030507 1.842380 2.944011 2.585895 1 3 -3 0.207205 1.167997 2.759928 Rho 0.1070713E+05 3,-3 2 3 -3 1.347803 -0.084168 2.628396 Rho 0.3191475E+03 3,-3 3 3 -3 -0.612623 1.375618 1.284745 Rho 0.3191423E+03 3,-3 4 3 -3 1.110909 2.785737 3.213434 Rho 0.3186974E+03 3,-3 5 3 -3 -0.880707 0.885635 4.030507 Rho 0.3191548E+03 3,-3 6 3 -3 1.842380 2.944011 2.585895 Rho 0.4776484E+00 3,-3 7 3 -1 -0.352866 1.020520 3.411810 Rho 0.2010286E+00 |GRAD(Rho)| 0.2796441E-11 GRAD(Rho)x -0.1795990E-11 GRAD(Rho)y -0.4725255E-12 GRAD(Rho)z 0.2090747E-11 Laplacian 0.8231114E+00 (-1/4)Del**2(Rho)) -0.2057778E+00 Diamond 0.2700012E+01 Metallicity 0.5775430E+01 Ellipticity 0.1805355E-01 Gb(Abramov) 0.3352611E+00 Vb(Abramov) -0.4647444E+00 Hb(Abramov) -0.1294833E+00 Ex_ueg -0.8697522E-01 Ec_ueg -0.1178688E-01 Delta_ex -0.9734008E-01 Delta_ec 0.2331026E-01 Delta_et -0.3343405E+00 Pxc 0.7378986E+01 Qxc -0.4175846E+01 3,-1 8 3 -1 -0.215001 1.272863 2.001794 Rho 0.1991197E+00 |GRAD(Rho)| 0.2635094E-16 GRAD(Rho)x 0.1488173E-16 GRAD(Rho)y -0.2125280E-16 GRAD(Rho)z 0.4607012E-17 Laplacian 0.8125601E+00 (-1/4)Del**2(Rho)) -0.2031400E+00 Diamond 0.2640873E+01 Metallicity 0.5758129E+01 Ellipticity 0.1147335E-01 Gb(Abramov) 0.3303778E+00 Vb(Abramov) -0.4576155E+00 Hb(Abramov) -0.1272377E+00 Ex_ueg -0.8587578E-01 Ec_ueg -0.1165913E-01 Delta_ex -0.9590681E-01 Delta_ec 0.2313763E-01 Delta_et -0.3316284E+00 Pxc 0.7365541E+01 Qxc -0.4145058E+01 3,-1 9 3 -1 1.670869 2.905370 2.731468 Rho 0.3385874E+00 |GRAD(Rho)| 0.7581163E-15 GRAD(Rho)x 0.2784409E-15 GRAD(Rho)y 0.4617886E-15 GRAD(Rho)z 0.5328811E-15 Laplacian -0.1631338E+01 (-1/4)Del**2(Rho)) 0.4078346E+00 Diamond 0.6108977E+01 Metallicity -0.6947903E+01 Ellipticity 0.4757368E-02 Gb(Abramov) 0.2003761E+00 Vb(Abramov) -0.8085868E+00 Hb(Abramov) -0.6082107E+00 Ex_ueg -0.1742928E+00 Ec_ueg -0.2152160E-01 Delta_ex 0.1660607E+00 Delta_ec 0.5697230E-01 Delta_et -0.1383831E+01 Pxc 0.8098505E+01 Qxc 0.2914762E+01 3,-1 10 3 -1 0.791933 0.522815 2.691945 Rho 0.1998166E+00 |GRAD(Rho)| 0.3428726E-15 GRAD(Rho)x -0.1192326E-15 GRAD(Rho)y 0.2978646E-15 GRAD(Rho)z -0.1209209E-15 Laplacian 0.8173526E+00 (-1/4)Del**2(Rho)) -0.2043382E+00 Diamond 0.2668318E+01 Metallicity 0.5757795E+01 Ellipticity 0.1172596E-01 Gb(Abramov) 0.3323150E+00 Vb(Abramov) -0.4602918E+00 Hb(Abramov) -0.1279768E+00 Ex_ueg -0.8627674E-01 Ec_ueg -0.1170574E-01 Delta_ex -0.9656012E-01 Delta_ec 0.2326231E-01 Delta_et -0.3336024E+00 Pxc 0.7370464E+01 Qxc -0.4150926E+01 3,-1 11 3 -1 0.673323 1.973924 2.968981 Rho 0.1138078E+00 |GRAD(Rho)| 0.4995897E-13 GRAD(Rho)x 0.1972063E-13 GRAD(Rho)y 0.4506547E-13 GRAD(Rho)z 0.8723502E-14 Laplacian 0.4841621E+00 (-1/4)Del**2(Rho)) -0.1210405E+00 Diamond 0.8212730E+00 Metallicity 0.3804018E+01 Ellipticity 0.8851418E-01 Gb(Abramov) 0.1574337E+00 Vb(Abramov) -0.1938269E+00 Hb(Abramov) -0.3639321E-01 Ex_ueg -0.4073314E-01 Ec_ueg -0.6168817E-02 Delta_ex -0.5033041E-01 Delta_ec 0.1613487E-01 Delta_et -0.2099942E+00 Pxc 0.6603071E+01 Qxc -0.3119356E+01 3,-1 1 2 3 4 5 10 8 11 7 9 1 1 1 1 4 2 3 4 5 6 1.698877 1.700408 1.907730 1.696364 0.976681 1.698934 1.700462 1.908434 1.696447 0.976747 21 21 23 21 16 1 2 3 4 5 6 V O O O O H 1.5552 -0.9780 -0.9818 -0.9028 -0.9740 0.2813 2.0341 1.9453 1.9450 1.8811 1.9473 0.6086 6.3067 5.0133 5.0176 4.9943 5.0073 0.1101 3.1040 0.0193 0.0192 0.0274 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 V O O O O H 1.952025 -1.098329 -1.103880 -0.709214 -1.088999 0.048397 1.596285 -1.013547 -1.016739 -0.935634 -0.995025 0.364661 7.017246 -2.421736 -2.452932 -2.003932 -2.395612 0.256965 0.46275878 -8.94780890 -27.08438696 28.52790646 33.81163800 6.55088453 -0.19546102 23.79377660 -29.81039345 -57.60541460 -23.5101 43.5876 -12.5150 -47.5329 -9.9779 -49.9482 Sep08-2020 07:52:00 Nodes: 1 Procs: 1 Sep08-2020 07:52:00 Nodes: 1 Procs: 1 0 Sep08-2020 07:52:01 Nodes: 1 Procs: 1 Sep08-2020 07:52:01 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Sep08-2020 07:52:02 Nodes: 1 Procs: 1 Sep08-2020 07:52:02 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep08-2020 07:52:03 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -1.82233639 -1.83455600 -1.83541855 -1.83553625 -1.83556015 -1.83556153 GEOMETRY CONVERGED