ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:24:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.31 0.03 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 19:24:10 Nodes: 1 Procs: 1 Mar09-2024 19:24:10 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:24:11 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 Mar09-2024 19:24:10 Nodes: 1 Procs: 1 Mar09-2024 19:24:10 Nodes: 1 Procs: 1 0 Mar09-2024 19:24:11 Nodes: 1 Procs: 1 Mar09-2024 19:24:11 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:24:12 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 19:24:10 Nodes: 1 Procs: 1 Mar09-2024 19:24:10 Nodes: 1 Procs: 1 0 Mar09-2024 19:24:11 Nodes: 1 Procs: 1 Mar09-2024 19:24:11 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 19:24:12 Nodes: 1 Procs: 1 Mar09-2024 19:24:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 19:24:13 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 114.93909999999998 AuxInfo=1/1/N:5;2;3;4;1/rA:6nVO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2846,.1787,.9966;.448,1.4491,1.4726;.6262,-.8808,.3344;-1.2806,-.4142,2.0201;-1.2561,.8057,-.2752;-1.7692,.0564,-.6358;/R:/0/N:5,2,3,4,1/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 Mar09-2024 19:24:11 1 1 Vanadium TZP 2p t21.O ADF 2019 Mar09-2024 19:24:12 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar09-2024 19:24:10 1 1 Hydrogen TZP 1 1 -1.74235688 0.27939837 0.00100000 F 0.15391787 0.00066667 F 0.27939837 0.15391787 0.12304341 0.01000000 F 0.06937806 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:5;2;3;4;1/rA:6nVO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2921,.1874,.985;.5295,1.5436,1.5388;.7329,-.9749,.329;-1.3198,-.4723,2.1431;-1.3248,.8273,-.3584;-1.8419,.0837,-.7249;/R:/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1 2 2 -1.83068220 0.05125662 0.00100000 F 0.02187741 0.00066667 F 0.05125662 0.02187741 0.04647668 0.01000000 F 0.02436292 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:5;2;3;4;1/rA:6nVO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2924,.1901,.9838;.5491,1.5397,1.5621;.7587,-.9861,.3596;-1.2956,-.483,2.1747;-1.3562,.8349,-.3961;-1.8799,.0993,-.7714;/R:/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1 3 3 -1.83456718 0.02326440 0.00100000 F 0.00932690 0.00066667 F 0.02326440 0.00932690 0.03019101 0.01000000 F 0.01502724 0.00666667 F Cartesian 114.93909999999998 AuxInfo=1/1/N:5;2;3;4;1/rA:6nVO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2898,.188,.9876;.5588,1.5371,1.5737;.7747,-.9919,.3777;-1.2808,-.4886,2.1946;-1.3757,.8388,-.4193;-1.9034,.1114,-.8016;/R:/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1 4 4 -1.83543115 0.00858770 0.00100000 F 0.00350534 0.00066667 F 0.00858770 0.00350534 0.01085462 0.01000000 F 0.00537294 0.00666667 T Cartesian 114.93909999999998 AuxInfo=1/1/N:5;2;3;4;1/rA:6nVO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2862,.1844,.9927;.5598,1.5359,1.5754;.7798,-.9931,.3839;-1.2755,-.4898,2.2007;-1.3819,.8409,-.4274;-1.9121,.1166,-.8124;/R:/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1 5 5 -1.83551862 0.00175437 0.00100000 F 0.00102734 0.00066667 F 0.00175437 0.00102734 0.00311949 0.01000000 T 0.00137679 0.00666667 T Cartesian 114.93909999999998 AuxInfo=1/1/N:5;2;3;4;1/rA:6nVO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2859,.1839,.993;.5583,1.5358,1.5737;.7782,-.9925,.3827;-1.2765,-.4894,2.1987;-1.3805,.8413,-.4261;-1.9098,.1156,-.8093;/R:/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1 6 6 CONVERGED -1.83552000 0.00038399 0.00100000 T 0.00022055 0.00066667 T 0.00038399 0.00022055 0.00329436 0.01000000 T 0.00129562 0.00666667 T NOSYM -2 V O O O O H 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 71.37 32.35 109.09 0.562990 158.406 235.077 260.863 301.347 326.152 327.878 565.430 692.002 838.013 843.009 855.684 3677.787 V O O O O H 0.012 -0.002 -0.009 0.014 -0.004 -0.007 0.054 -0.002 0.048 -0.044 0.001 -0.063 -0.016 -0.001 0.012 -0.727 0.178 0.655 -0.038 -0.112 -0.016 -0.236 0.109 -0.305 0.102 -0.095 0.166 0.112 -0.100 0.127 0.148 0.397 0.074 -0.079 0.711 -0.208 0.073 -0.016 -0.065 0.040 -0.011 -0.026 0.158 -0.084 0.191 -0.150 0.085 -0.204 -0.320 0.072 0.279 0.596 -0.169 -0.528 -0.143 0.046 -0.173 0.147 -0.355 0.263 0.172 0.069 0.375 0.363 0.020 0.206 -0.210 0.106 -0.269 -0.284 0.209 -0.359 0.141 -0.040 -0.126 -0.494 0.115 0.432 -0.117 -0.373 -0.133 0.208 0.369 0.060 -0.027 0.010 0.027 -0.297 0.083 0.261 0.048 0.195 -0.007 0.064 0.276 0.021 -0.439 -0.360 0.331 0.270 -0.514 -0.284 -0.050 -0.015 -0.050 0.018 -0.132 0.077 0.176 -0.096 0.225 0.014 0.095 -0.011 0.025 -0.053 -0.082 -0.095 -0.024 0.024 -0.486 0.290 -0.630 -0.274 -0.055 -0.290 -0.003 0.011 -0.007 -0.031 -0.046 -0.022 0.012 -0.011 0.005 0.000 -0.008 0.015 0.002 0.070 -0.018 0.427 -0.617 0.654 -0.274 0.075 0.240 0.049 -0.011 -0.041 0.438 -0.442 -0.249 0.367 0.218 -0.455 0.013 -0.004 -0.013 0.096 -0.023 -0.092 -0.023 0.194 -0.096 0.097 0.138 0.074 0.388 -0.459 -0.214 -0.383 -0.289 0.475 -0.021 -0.016 -0.018 -0.117 0.128 -0.160 0.128 0.211 0.085 -0.350 -0.557 -0.241 -0.021 -0.035 -0.008 -0.018 -0.038 -0.010 -0.003 -0.068 0.016 -0.286 0.402 -0.434 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.034 0.045 0.025 -0.547 -0.732 -0.402 158.406254 235.077385 260.863231 301.347487 326.151841 327.878480 565.429667 692.002021 838.012714 843.008664 855.683895 3677.787083 3222.591430 77.089013 914.839673 543.382807 2.457341 28.969987 1984.767479 696.349889 3308.051577 1236.872832 2541.266594 81.261875 127.954523 4.542359 59.818557 41.044176 0.200892 2.380890 281.297775 120.784983 694.865821 261.357615 545.056666 74.912017 1.000000 298.150000 449.7963 494.0703 499.8912 1 NOSYM 298.15 40.159 26.210 11.372 77.741 0.889 0.889 15.051 16.829 2.981 2.981 14.025 19.987 114.93909999999998 AuxInfo=1/1/N:5;2;3;4;1/rA:6nVO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:-.2859,.1839,.993;.5583,1.5358,1.5737;.7782,-.9925,.3827;-1.2765,-.4894,2.1987;-1.3805,.8413,-.4261;-1.9098,.1156,-.8093;/R:/0/N:5,2,3,4,1/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 -7.034 -6.660 -6.406 -5.979 -5.929 -5.265 -5.079 -4.649 -0.854 -0.725 -0.344 0.147 0.900 0.985 1.273 4.772 4.803 5.648 A A A A A A A A A A A A A A A A A A A A 0.00000000007435 0.00002056137214 0.00001997055321 1 2 3 4 5 6 23 8 8 8 8 1 -0.285946 0.183948 0.992980 0.558307 1.535815 1.573749 0.778198 -0.992452 0.382674 -1.276489 -0.489375 2.198718 -1.380526 0.841281 -0.426079 -1.909833 0.115636 -0.809305 1 3 -3 -0.285946 0.183948 0.992980 Rho 0.1070713E+05 3,-3 2 3 -3 0.558307 1.535815 1.573749 Rho 0.3191551E+03 3,-3 3 3 -3 0.778198 -0.992452 0.382674 Rho 0.3191449E+03 3,-3 4 3 -3 -1.276489 -0.489375 2.198718 Rho 0.3191452E+03 3,-3 5 3 -3 -1.380526 0.841281 -0.426079 Rho 0.3186957E+03 3,-3 6 3 -3 -1.909833 0.115636 -0.809305 Rho 0.4777714E+00 3,-3 7 3 -1 -0.793450 -0.162549 1.614019 Rho 0.1995321E+00 |GRAD(Rho)| 0.3128968E-15 GRAD(Rho)x 0.2152878E-15 GRAD(Rho)y 0.1374110E-15 GRAD(Rho)z -0.1807589E-15 Laplacian 0.8152851E+00 (-1/4)Del**2(Rho)) -0.2038213E+00 Diamond 0.2656815E+01 Metallicity 0.5758705E+01 Ellipticity 0.1154221E-01 Gb(Abramov) 0.3315053E+00 Vb(Abramov) -0.4591893E+00 Hb(Abramov) -0.1276840E+00 Ex_ueg -0.8611299E-01 Ec_ueg -0.1168671E-01 Delta_ex -0.9628076E-01 Delta_ec 0.2320924E-01 Delta_et -0.3327681E+00 Pxc 0.7368456E+01 Qxc -0.4148380E+01 3,-1 8 3 -1 -0.841769 0.491076 0.280108 Rho 0.1133950E+00 |GRAD(Rho)| 0.1816688E-15 GRAD(Rho)x -0.1294051E-15 GRAD(Rho)y 0.4491212E-16 GRAD(Rho)z -0.1193347E-15 Laplacian 0.4828939E+00 (-1/4)Del**2(Rho)) -0.1207235E+00 Diamond 0.8150808E+00 Metallicity 0.3790978E+01 Ellipticity 0.8834273E-01 Gb(Abramov) 0.1567590E+00 Vb(Abramov) -0.1927945E+00 Hb(Abramov) -0.3603552E-01 Ex_ueg -0.4053625E-01 Ec_ueg -0.6143384E-02 Delta_ex -0.5015090E-01 Delta_ec 0.1609290E-01 Delta_et -0.2092699E+00 Pxc 0.6598359E+01 Qxc -0.3116337E+01 3,-1 9 3 -1 0.262002 -0.420970 0.681130 Rho 0.1994730E+00 |GRAD(Rho)| 0.4217836E-13 GRAD(Rho)x -0.1841918E-13 GRAD(Rho)y 0.2089983E-13 GRAD(Rho)z 0.3166931E-13 Laplacian 0.8148325E+00 (-1/4)Del**2(Rho)) -0.2037081E+00 Diamond 0.2654341E+01 Metallicity 0.5759063E+01 Ellipticity 0.1157622E-01 Gb(Abramov) 0.3313334E+00 Vb(Abramov) -0.4589587E+00 Hb(Abramov) -0.1276253E+00 Ex_ueg -0.8607902E-01 Ec_ueg -0.1168276E-01 Delta_ex -0.9621992E-01 Delta_ec 0.2319740E-01 Delta_et -0.3325826E+00 Pxc 0.7368039E+01 Qxc -0.4147876E+01 3,-1 10 3 -1 -1.785297 0.283879 -0.718439 Rho 0.3387135E+00 |GRAD(Rho)| 0.1706784E-15 GRAD(Rho)x -0.1122251E-15 GRAD(Rho)y -0.1284466E-15 GRAD(Rho)z -0.6173600E-17 Laplacian -0.1632890E+01 (-1/4)Del**2(Rho)) 0.4082225E+00 Diamond 0.6117903E+01 Metallicity -0.6945612E+01 Ellipticity 0.4724027E-02 Gb(Abramov) 0.2004108E+00 Vb(Abramov) -0.8090441E+00 Hb(Abramov) -0.6086333E+00 Ex_ueg -0.1743794E+00 Ec_ueg -0.2153101E-01 Delta_ex 0.1662415E+00 Delta_ec 0.5702890E-01 Delta_et -0.1385407E+01 Pxc 0.8098987E+01 Qxc 0.2915040E+01 3,-1 11 3 -1 0.149314 0.877244 1.293398 Rho 0.2010311E+00 |GRAD(Rho)| 0.2364051E-15 GRAD(Rho)x 0.1249399E-15 GRAD(Rho)y 0.2003898E-15 GRAD(Rho)z 0.1101503E-16 Laplacian 0.8231969E+00 (-1/4)Del**2(Rho)) -0.2057992E+00 Diamond 0.2700175E+01 Metallicity 0.5774950E+01 Ellipticity 0.1813431E-01 Gb(Abramov) 0.3352795E+00 Vb(Abramov) -0.4647598E+00 Hb(Abramov) -0.1294803E+00 Ex_ueg -0.8697666E-01 Ec_ueg -0.1178705E-01 Delta_ex -0.9734943E-01 Delta_ec 0.2331072E-01 Delta_et -0.3343421E+00 Pxc 0.7379004E+01 Qxc -0.4176166E+01 3,-1 1 2 3 4 5 11 9 7 8 10 1 1 1 1 5 2 3 4 5 6 1.696348 1.699645 1.699513 1.908906 0.976519 1.696429 1.699697 1.699566 1.909638 0.976586 21 21 21 23 16 1 2 3 4 5 6 V O O O O H 1.5548 -0.9737 -0.9799 -0.9796 -0.9027 0.2811 2.0344 1.9473 1.9452 1.9452 1.8809 0.6089 6.3067 5.0070 5.0155 5.0152 4.9945 0.1100 3.1042 0.0194 0.0192 0.0193 0.0274 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 1.951830 -1.088521 -1.101371 -1.100822 -0.709740 0.048624 1.596621 -0.994480 -1.015191 -1.014785 -0.937109 0.364944 -1.862842 -0.065040 -0.109046 -0.115606 -0.270970 0.423504 0.43341376 -2.28491166 -11.98670773 12.21023468 7.47018349 1.51748626 6.76669743 1.07661119 -1.62959943 -8.54679469 -23.4975 43.6673 -12.6034 -47.5344 -9.9791 -49.9470 Mar09-2024 19:24:10 Nodes: 1 Procs: 1 Mar09-2024 19:24:10 Nodes: 1 Procs: 1 0 Mar09-2024 19:24:11 Nodes: 1 Procs: 1 Mar09-2024 19:24:11 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 19:24:12 Nodes: 1 Procs: 1 Mar09-2024 19:24:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 19:24:13 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -1.74235688 -1.83068220 -1.83456718 -1.83543115 -1.83551862 -1.83552000 GEOMETRY CONVERGED