ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:26:03 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 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 Mar09-2024 19:26:03 Nodes: 1 Procs: 1 Mar09-2024 19:26:03 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:26:03 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.04 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 Mar09-2024 19:26:03 Nodes: 1 Procs: 1 Mar09-2024 19:26:03 Nodes: 1 Procs: 1 0 Mar09-2024 19:26:03 Nodes: 1 Procs: 1 Mar09-2024 19:26:04 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:26:05 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 Mar09-2024 19:26:03 Nodes: 1 Procs: 1 Mar09-2024 19:26:03 Nodes: 1 Procs: 1 0 Mar09-2024 19:26:03 Nodes: 1 Procs: 1 Mar09-2024 19:26:04 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 19:26:05 Nodes: 1 Procs: 1 Mar09-2024 19:26:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:26:06 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 114.93909999999998 AuxInfo=1/1/N:2;5;3;4;1/rA:7nVOO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4367,.1003,1.0253;.225,1.585,1.365;.5949,-.7447,.306;-1.1159,-.3433,2.2972;-1.6635,.47,-.0301;.9162,1.7782,.6998;-1.303,.4784,-.9397;/R:/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV: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 Mar09-2024 19:26:04 1 1 Vanadium TZP 2p t21.O ADF 2019 Mar09-2024 19:26:05 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar09-2024 19:26:03 1 1 Hydrogen TZP 1 1 -1.75894439 0.32268553 0.00100000 F 0.14385964 0.00066667 F 0.32268553 0.14385964 0.12653761 0.01000000 F 0.07742379 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:2;5;3;4;1/rA:7nVOO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4426,.1144,1.022;.3026,1.6814,1.3988;.6831,-.8699,.2862;-1.1661,-.4164,2.4237;-1.7543,.4676,-.121;1.0089,1.8835,.7523;-1.4146,.4633,-1.0386;/R:/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 2 2 -1.84976143 0.05164624 0.00100000 F 0.02260352 0.00066667 F 0.05164624 0.02260352 0.06127837 0.01000000 F 0.03388491 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:2;5;3;4;1/rA:7nVOO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4476,.1313,1.0155;.3429,1.7165,1.4226;.6669,-.8854,.3198;-1.1404,-.4438,2.4106;-1.7967,.4548,-.1583;1.0678,1.9214,.7967;-1.4759,.4292,-1.0834;/R:/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 3 3 -1.85530119 0.02087236 0.00100000 F 0.00970593 0.00066667 F 0.02087236 0.00970593 0.04756430 0.01000000 F 0.02658253 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:2;5;3;4;1/rA:7nVOO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4506,.147,1.0074;.371,1.7445,1.439;.6507,-.8951,.3488;-1.1157,-.4647,2.3934;-1.8282,.4487,-.1861;1.1132,1.9459,.835;-1.5235,.3977,-1.1139;/R:/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 4 4 -1.85673931 0.00507509 0.00100000 F 0.00169379 0.00066667 F 0.00507509 0.00169379 0.00721568 0.01000000 T 0.00323213 0.00666667 T Cartesian 114.93909999999998 AuxInfo=1/1/N:2;5;3;4;1/rA:7nVOO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4507,.1488,1.0062;.3729,1.7477,1.4409;.6494,-.8932,.3487;-1.1139,-.4651,2.3911;-1.8316,.4491,-.1882;1.1197,1.9462,.8412;-1.5288,.3905,-1.1165;/R:/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 5 5 -1.85676472 0.00265646 0.00100000 F 0.00086267 0.00066667 F 0.00265646 0.00086267 0.01094351 0.01000000 F 0.00413770 0.00666667 T Cartesian 114.93909999999998 AuxInfo=1/1/N:2;5;3;4;1/rA:7nVOO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4508,.1511,1.0047;.3736,1.7513,1.4426;.6488,-.8889,.3456;-1.1129,-.464,2.3887;-1.8349,.451,-.1898;1.1273,1.9439,.8495;-1.5342,.3795,-1.1178;/R:/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV:3.1,4.1 6 6 CONVERGED -1.85677789 0.00039776 0.00100000 T 0.00021564 0.00066667 T 0.00039776 0.00021564 0.00887954 0.01000000 T 0.00318102 0.00666667 T NOSYM -1 V O O O O H H 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 86.06 38.31 130.32 0.851837 205.053 209.618 246.673 273.952 290.699 303.945 332.544 627.871 631.810 706.703 712.198 933.382 937.228 3663.223 3666.154 V O O O O H H 0.002 0.007 -0.000 -0.049 -0.002 0.141 -0.125 -0.066 -0.094 0.102 0.065 0.074 0.091 0.001 -0.104 -0.421 0.408 -0.201 0.037 -0.721 -0.064 0.029 -0.089 0.034 -0.262 0.110 -0.210 0.009 -0.127 0.041 0.040 -0.079 0.048 0.139 0.333 0.035 -0.455 0.301 -0.394 0.169 0.473 0.034 -0.110 0.019 0.132 0.155 -0.020 -0.229 -0.074 0.245 -0.091 0.043 -0.235 0.132 0.182 -0.001 -0.210 0.231 -0.454 -0.272 0.478 -0.312 -0.089 0.161 0.096 0.123 -0.032 0.307 -0.088 -0.339 -0.194 -0.255 -0.302 -0.173 -0.219 0.124 -0.276 0.147 0.178 0.269 0.167 0.377 0.189 0.192 -0.010 -0.004 0.009 0.040 -0.044 0.031 0.003 0.019 -0.033 -0.009 0.045 0.023 0.006 -0.071 -0.023 -0.386 0.258 -0.416 0.254 0.729 -0.007 -0.008 -0.004 -0.009 -0.086 0.020 0.023 -0.061 -0.039 -0.037 0.105 0.051 0.071 0.023 -0.034 -0.066 0.443 -0.287 0.600 0.244 0.510 -0.038 -0.046 0.139 -0.048 0.125 0.110 0.044 -0.166 -0.221 0.403 0.311 -0.357 -0.142 -0.111 -0.026 -0.127 -0.178 0.368 -0.258 -0.031 0.425 -0.136 0.055 -0.188 0.088 0.246 0.503 0.122 0.098 -0.042 -0.100 -0.083 0.005 0.106 -0.440 0.113 -0.386 0.198 0.271 -0.031 -0.152 0.059 -0.299 -0.246 -0.151 -0.181 0.268 0.537 0.175 0.022 0.010 0.012 0.030 0.019 0.026 0.465 -0.088 0.364 0.184 -0.102 -0.153 -0.176 0.117 0.148 -0.004 0.003 -0.001 -0.018 0.028 0.036 0.020 -0.026 -0.003 0.025 0.020 -0.050 -0.051 0.015 0.022 -0.109 -0.557 -0.287 0.692 -0.188 0.265 -0.017 -0.010 -0.013 0.032 -0.020 -0.037 0.012 0.010 0.011 -0.005 -0.003 0.003 -0.032 0.013 0.028 0.139 0.668 0.343 0.579 -0.155 0.228 0.083 -0.236 0.076 -0.007 -0.007 -0.011 -0.487 0.489 0.269 0.221 0.256 -0.503 0.014 0.005 0.004 -0.009 0.082 0.034 -0.078 0.042 -0.017 0.176 -0.022 -0.221 -0.018 0.022 0.049 -0.290 0.255 0.189 -0.221 -0.186 0.447 -0.050 0.003 0.025 -0.154 -0.357 -0.269 0.439 -0.007 0.170 -0.000 -0.000 -0.000 -0.034 -0.009 0.026 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.013 -0.003 -0.042 0.547 0.147 -0.422 -0.206 0.051 0.672 -0.000 -0.000 0.000 -0.034 -0.010 0.026 -0.000 0.000 0.000 0.000 0.000 -0.001 -0.013 0.003 0.042 0.546 0.147 -0.421 0.207 -0.051 -0.673 205.052750 209.617893 246.673260 273.952002 290.699337 303.944791 332.544358 627.871041 631.810185 706.702716 712.197835 933.382199 937.227607 3663.223419 3666.154413 438.547500 18.415101 218.336100 1005.427883 2278.281344 1135.754427 295.514743 997.307804 2928.289582 610.049324 470.166080 947.008654 2698.113913 142.326322 185.012443 22.540332 0.967566 13.499749 69.040428 166.008171 86.528109 24.632404 156.955934 463.744439 108.063687 83.932472 221.560090 633.845519 130.685290 170.015987 1.000000 298.150000 455.8667 505.9586 525.4894 1 NOSYM 298.15 40.185 26.297 13.207 79.689 0.889 0.889 22.074 23.851 2.981 2.981 16.584 22.546 114.93909999999998 AuxInfo=1/1/N:2;5;3;4;1/rA:7nVOO1O1OHH/rB:s1;s1;s1;s1;s2;s5;/rC:-.4508,.1511,1.0047;.3736,1.7513,1.4426;.6488,-.8889,.3456;-1.1129,-.464,2.3887;-1.8349,.451,-.1898;1.1273,1.9439,.8495;-1.5342,.3795,-1.1178;/R:/0/N:2,5,3,4,1/E:(1,2)(3,4)/CRV: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 -8.465 -8.369 -8.220 -8.015 -7.666 -7.499 -7.034 -7.027 -6.417 -6.045 -2.128 -2.034 -1.176 -0.644 -0.309 -0.232 0.901 1.297 4.344 4.933 A A A A A A A A A A A A A A A A A A A A 0.00000000007454 0.00003537694119 0.00002611199507 1 2 3 4 5 6 7 23 8 8 8 8 1 1 -0.450818 0.151066 1.004664 0.373619 1.751289 1.442564 0.648825 -0.888869 0.345635 -1.112895 -0.464001 2.388744 -1.834851 0.451040 -0.189771 1.127298 1.943897 0.849494 -1.534194 0.379548 -1.117845 1 3 -3 -0.450818 0.151066 1.004664 Rho 0.1070706E+05 3,-3 2 3 -3 0.373619 1.751289 1.442564 Rho 0.3187474E+03 3,-3 3 3 -3 0.648825 -0.888869 0.345635 Rho 0.3193214E+03 3,-3 4 3 -3 -1.112895 -0.464001 2.388744 Rho 0.3193132E+03 3,-3 5 3 -3 -1.834851 0.451040 -0.189771 Rho 0.3187473E+03 3,-3 6 3 -3 1.127298 1.943897 0.849494 Rho 0.4704275E+00 3,-3 7 3 -3 -1.534194 0.379548 -1.117845 Rho 0.4704505E+00 3,-3 8 3 -1 0.117621 -0.388512 0.665588 Rho 0.2273153E+00 |GRAD(Rho)| 0.4033212E-13 GRAD(Rho)x -0.3157279E-13 GRAD(Rho)y 0.2476041E-13 GRAD(Rho)z 0.4093927E-14 Laplacian 0.9245318E+00 (-1/4)Del**2(Rho)) -0.2311330E+00 Diamond 0.3550351E+01 Metallicity 0.6310625E+01 Ellipticity 0.1259613E-01 Gb(Abramov) 0.3971875E+00 Vb(Abramov) -0.5632421E+00 Hb(Abramov) -0.1660546E+00 Ex_ueg -0.1024605E+00 Ec_ueg -0.1356666E-01 Delta_ex -0.1129232E+00 Delta_ec 0.2573063E-01 Delta_et -0.3761295E+00 Pxc 0.7552374E+01 Qxc -0.4388666E+01 3,-1 9 3 -1 0.953262 1.897368 0.984521 Rho 0.3370184E+00 |GRAD(Rho)| 0.5225453E-15 GRAD(Rho)x -0.1220888E-15 GRAD(Rho)y 0.3404524E-15 GRAD(Rho)z 0.3771473E-15 Laplacian -0.1687459E+01 (-1/4)Del**2(Rho)) 0.4218648E+00 Diamond 0.6222031E+01 Metallicity -0.6665035E+01 Ellipticity 0.3062206E-02 Gb(Abramov) 0.1873808E+00 Vb(Abramov) -0.7966264E+00 Hb(Abramov) -0.6092456E+00 Ex_ueg -0.1732167E+00 Ec_ueg -0.2140464E-01 Delta_ex 0.1716715E+00 Delta_ec 0.5855613E-01 Delta_et -0.1421031E+01 Pxc 0.8092484E+01 Qxc 0.2931742E+01 3,-1 10 3 -1 -1.132323 0.298481 0.385599 Rho 0.1320580E+00 |GRAD(Rho)| 0.6526215E-16 GRAD(Rho)x -0.5531633E-16 GRAD(Rho)y -0.7810385E-17 GRAD(Rho)z -0.3373796E-16 Laplacian 0.5568903E+00 (-1/4)Del**2(Rho)) -0.1392226E+00 Diamond 0.1132823E+01 Metallicity 0.4237581E+01 Ellipticity 0.8916887E-01 Gb(Abramov) 0.1911429E+00 Vb(Abramov) -0.2430632E+00 Hb(Abramov) -0.5192030E-01 Ex_ueg -0.4966739E-01 Ec_ueg -0.7305061E-02 Delta_ex -0.5991757E-01 Delta_ec 0.1804142E-01 Delta_et -0.2422455E+00 Pxc 0.6799038E+01 Qxc -0.3321111E+01 3,-1 11 3 -1 -0.020524 0.953016 1.207449 Rho 0.1320667E+00 |GRAD(Rho)| 0.2257239E-15 GRAD(Rho)x -0.1875324E-15 GRAD(Rho)y -0.1221146E-15 GRAD(Rho)z -0.2951124E-16 Laplacian 0.5569167E+00 (-1/4)Del**2(Rho)) -0.1392292E+00 Diamond 0.1132972E+01 Metallicity 0.4237846E+01 Ellipticity 0.8922954E-01 Gb(Abramov) 0.1911581E+00 Vb(Abramov) -0.2430870E+00 Hb(Abramov) -0.5192890E-01 Ex_ueg -0.4967175E-01 Ec_ueg -0.7305608E-02 Delta_ex -0.5992139E-01 Delta_ec 0.1804215E-01 Delta_et -0.2422586E+00 Pxc 0.6799126E+01 Qxc -0.3321190E+01 3,-1 12 3 -1 -0.791624 -0.169166 1.719997 Rho 0.2263181E+00 |GRAD(Rho)| 0.8914322E-13 GRAD(Rho)x 0.4247664E-13 GRAD(Rho)y 0.4458392E-13 GRAD(Rho)z -0.6445558E-13 Laplacian 0.9078077E+00 (-1/4)Del**2(Rho)) -0.2269519E+00 Diamond 0.3451247E+01 Metallicity 0.6379960E+01 Ellipticity 0.1573457E-01 Gb(Abramov) 0.3926253E+00 Vb(Abramov) -0.5582987E+00 Hb(Abramov) -0.1656734E+00 Ex_ueg -0.1018616E+00 Ec_ueg -0.1349845E-01 Delta_ex -0.1106638E+00 Delta_ec 0.2512441E-01 Delta_et -0.3665088E+00 Pxc 0.7546173E+01 Qxc -0.4404633E+01 3,-1 13 3 -1 -1.600847 0.395639 -0.903410 Rho 0.3370315E+00 |GRAD(Rho)| 0.1845651E-15 GRAD(Rho)x 0.1620510E-15 GRAD(Rho)y -0.5361634E-16 GRAD(Rho)z -0.7020717E-16 Laplacian -0.1687550E+01 (-1/4)Del**2(Rho)) 0.4218875E+00 Diamond 0.6222905E+01 Metallicity -0.6665109E+01 Ellipticity 0.3060953E-02 Gb(Abramov) 0.1873960E+00 Vb(Abramov) -0.7966796E+00 Hb(Abramov) -0.6092836E+00 Ex_ueg -0.1732257E+00 Ec_ueg -0.2140562E-01 Delta_ex 0.1716825E+00 Delta_ec 0.5856080E-01 Delta_et -0.1421161E+01 Pxc 0.8092534E+01 Qxc 0.2931696E+01 3,-1 1 2 3 4 5 6 11 8 12 10 9 13 1 1 1 1 2 5 2 3 4 5 6 7 1.852611 1.650757 1.652977 1.852621 0.978193 0.978176 1.853399 1.650816 1.653063 1.853414 0.978300 0.978282 21 21 21 21 18 17 1 2 3 4 5 6 7 V O O O O H H 1.7229 -0.8283 -0.8249 -0.8309 -0.8282 0.2948 0.2947 2.0143 1.8892 1.9646 1.9665 1.8892 0.6018 0.6019 6.1968 4.9110 4.8356 4.8405 4.9109 0.1034 0.1034 3.0660 0.0282 0.0246 0.0239 0.0282 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 V O O O O H H 2.007691 -0.642702 -0.938575 -0.943322 -0.642640 0.079761 0.079787 1.598233 -0.851197 -0.838547 -0.822216 -0.851027 0.382395 0.382359 -3.086719 0.267537 0.452749 0.456967 0.217603 0.306165 0.385698 3.54690818 1.83660307 -8.72906668 9.59949340 2.02316635 3.85778551 7.53834437 4.15383726 -0.82738132 -6.17700361 -27.2902 44.7769 -20.7373 -44.3517 -2.9231 -50.5255 Mar09-2024 19:26:03 Nodes: 1 Procs: 1 Mar09-2024 19:26:03 Nodes: 1 Procs: 1 0 Mar09-2024 19:26:03 Nodes: 1 Procs: 1 Mar09-2024 19:26:04 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 19:26:05 Nodes: 1 Procs: 1 Mar09-2024 19:26:05 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 19:26:06 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -1.75894439 -1.84976143 -1.85530119 -1.85673931 -1.85676472 -1.85677789 GEOMETRY CONVERGED