ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep13-2020 18:54:24 Vanadium (TZP, 2p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.64 0.04 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 Sep13-2020 18:54:24 Nodes: 1 Procs: 1 Sep13-2020 18:54:25 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep13-2020 18:54:26 Vanadium (TZP, 2p frozen) kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 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 Sep13-2020 18:54:24 Nodes: 1 Procs: 1 Sep13-2020 18:54:25 Nodes: 1 Procs: 1 0 Sep13-2020 18:54:26 Nodes: 1 Procs: 1 Sep13-2020 18:54:26 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep13-2020 18:54:27 Vanadium (TZP, 2p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 296.8191 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1844.367338 485.753184 485.422083 1.206437 2.967607 1602.764683 36.611201 1.000000 298.150000 3165.2328 3176.4754 5102.2453 1 NOSYM 298.15 42.961 32.306 45.803 121.070 0.889 0.889 25.699 27.476 2.981 2.981 41.077 47.039 296.8191 AuxInfo=1/0/N:2;5;6;7;8;9;10;11;12;1;3;4/rA:12nVO1VVO1OO1OOO1O1O1/rB:;;s2;s1;s1s3;s1;s3s4;s1s4;s3;s3;s4;/rC:-1.2542,-.4534,1.2198;3.2323,-1.3149,1.0792;-.3803,-1.5427,-1.7091;1.8789,-.6159,.4149;-1.6307,1.1369,.9307;-1.532,-1.4607,-.2849;-2.1878,-1.0402,2.4632;1.3133,-1.6165,-1.0141;.5213,-.6254,1.6459;-.6813,-2.9181,-2.5924;-.5539,-.2023,-2.6725;2.2204,.9364,-.0626;/R:/0/N:2,12,5,7,10,11,9,8,6,4,1,3/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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 -6.991 -6.820 -6.742 -6.234 -6.231 -6.154 -6.153 -5.657 -5.651 -5.649 -2.448 -2.441 -2.075 -1.980 -1.505 -1.501 -0.695 -0.691 -0.685 -0.651 A A A A A A A A A A A A A A A A A A A A 0.00000000019057 0.00009025365455 0.00004792539270 1 2 3 4 5 6 7 8 9 10 11 12 23 23 23 8 8 8 8 8 8 8 8 8 -1.254172 -0.453436 1.219820 -0.380285 -1.542726 -1.709146 1.878945 -0.615907 0.414950 3.232332 -1.314895 1.079211 -1.630750 1.136928 0.930729 -1.531969 -1.460655 -0.284918 -2.187799 -1.040221 2.463232 1.313270 -1.616514 -1.014086 0.521338 -0.625363 1.645909 -0.681291 -2.918114 -2.592407 -0.553926 -0.202336 -2.672500 2.220378 0.936364 -0.062603 1 3 -3 -1.254172 -0.453436 1.219820 Rho 0.1070697E+05 3,-3 2 3 -3 -0.380285 -1.542726 -1.709146 Rho 0.1070698E+05 3,-3 3 3 -3 1.878945 -0.615907 0.414950 Rho 0.1070698E+05 3,-3 4 3 -3 3.232332 -1.314895 1.079211 Rho 0.3192841E+03 3,-3 5 3 -3 -1.630750 1.136928 0.930729 Rho 0.3192982E+03 3,-3 6 3 -3 -1.531969 -1.460655 -0.284918 Rho 0.3189531E+03 3,-3 7 3 -3 -2.187799 -1.040221 2.463232 Rho 0.3192832E+03 3,-3 8 3 -3 1.313270 -1.616514 -1.014086 Rho 0.3189556E+03 3,-3 9 3 -3 0.521338 -0.625363 1.645909 Rho 0.3189550E+03 3,-3 10 3 -3 -0.681291 -2.918114 -2.592407 Rho 0.3192830E+03 3,-3 11 3 -3 -0.553926 -0.202336 -2.672500 Rho 0.3192983E+03 3,-3 12 3 -3 2.220378 0.936364 -0.062603 Rho 0.3192983E+03 3,-3 13 3 -1 -0.352727 -0.534833 1.423634 Rho 0.1351036E+00 |GRAD(Rho)| 0.3962449E-12 GRAD(Rho)x -0.3853056E-12 GRAD(Rho)y 0.3521412E-13 GRAD(Rho)z -0.8549587E-13 Laplacian 0.5948902E+00 (-1/4)Del**2(Rho)) -0.1487225E+00 Diamond 0.1216828E+01 Metallicity 0.4120546E+01 Ellipticity 0.2056488E-01 Gb(Abramov) 0.2012847E+00 Vb(Abramov) -0.2538469E+00 Hb(Abramov) -0.5256217E-01 Ex_ueg -0.5120053E-01 Ec_ueg -0.7496864E-02 Delta_ex -0.6403444E-01 Delta_ec 0.1862614E-01 Delta_et -0.2503517E+00 Pxc 0.6829593E+01 Qxc -0.3437880E+01 3,-1 14 3 -1 -0.957314 -1.489646 -0.984889 Rho 0.1351878E+00 |GRAD(Rho)| 0.2885444E-15 GRAD(Rho)x -0.1869624E-15 GRAD(Rho)y -0.1650587E-16 GRAD(Rho)z 0.2191586E-15 Laplacian 0.5963234E+00 (-1/4)Del**2(Rho)) -0.1490809E+00 Diamond 0.1220767E+01 Metallicity 0.4114911E+01 Ellipticity 0.2028996E-01 Gb(Abramov) 0.2016296E+00 Vb(Abramov) -0.2541784E+00 Hb(Abramov) -0.5254878E-01 Ex_ueg -0.5124305E-01 Ec_ueg -0.7502172E-02 Delta_ex -0.6419907E-01 Delta_ec 0.1867035E-01 Delta_et -0.2509790E+00 Pxc 0.6830429E+01 Qxc -0.3438558E+01 3,-1 15 3 +1 0.096085 -1.102269 0.064831 Rho 0.1062519E-01 |GRAD(Rho)| 0.1197690E-16 GRAD(Rho)x 0.1124440E-16 GRAD(Rho)y 0.3308536E-18 GRAD(Rho)z -0.4110977E-17 Laplacian 0.3033336E-01 (-1/4)Del**2(Rho)) -0.7583341E-02 Diamond 0.7026912E-03 Metallicity 0.1166596E+01 Ellipticity -0.1337624E+01 Gb(Abramov) 0.6530010E-02 Vb(Abramov) -0.5476679E-02 Hb(Abramov) 0.1053331E-02 Ex_ueg -0.1725179E-02 Ec_ueg -0.3964809E-03 Delta_ex -0.1333303E-02 Delta_ec 0.1958268E-03 Delta_et -0.1586342E-02 Pxc 0.4351228E+01 Qxc -0.6808582E+01 3,+1 16 3 -1 2.057270 0.186228 0.168750 Rho 0.2223713E+00 |GRAD(Rho)| 0.1172800E-13 GRAD(Rho)x 0.8512038E-14 GRAD(Rho)y 0.1363445E-14 GRAD(Rho)z -0.7951862E-14 Laplacian 0.8995554E+00 (-1/4)Del**2(Rho)) -0.2248889E+00 Diamond 0.3354274E+01 Metallicity 0.6252443E+01 Ellipticity 0.1020347E-01 Gb(Abramov) 0.3842767E+00 Vb(Abramov) -0.5436645E+00 Hb(Abramov) -0.1593878E+00 Ex_ueg -0.9950005E-01 Ec_ueg -0.1322901E-01 Delta_ex -0.1092124E+00 Delta_ec 0.2507257E-01 Delta_et -0.3651670E+00 Pxc 0.7521353E+01 Qxc -0.4355853E+01 3,-1 17 3 -1 -1.386043 -0.955399 0.451825 Rho 0.1357556E+00 |GRAD(Rho)| 0.7073547E-16 GRAD(Rho)x 0.3134101E-17 GRAD(Rho)y 0.5265898E-16 GRAD(Rho)z 0.4712447E-16 Laplacian 0.5986464E+00 (-1/4)Del**2(Rho)) -0.1496616E+00 Diamond 0.1232118E+01 Metallicity 0.4127677E+01 Ellipticity 0.2057096E-01 Gb(Abramov) 0.2027335E+00 Vb(Abramov) -0.2558055E+00 Hb(Abramov) -0.5307192E-01 Ex_ueg -0.5153023E-01 Ec_ueg -0.7538001E-02 Delta_ex -0.6451656E-01 Delta_ec 0.1873388E-01 Delta_et -0.2520492E+00 Pxc 0.6836061E+01 Qxc -0.3443845E+01 3,-1 18 3 -1 -1.737530 -0.754574 1.862416 Rho 0.2212630E+00 |GRAD(Rho)| 0.3496496E-15 GRAD(Rho)x 0.8953985E-16 GRAD(Rho)y 0.1061144E-15 GRAD(Rho)z -0.3209005E-15 Laplacian 0.8824855E+00 (-1/4)Del**2(Rho)) -0.2206214E+00 Diamond 0.3268750E+01 Metallicity 0.6320530E+01 Ellipticity 0.1273686E-01 Gb(Abramov) 0.3794883E+00 Vb(Abramov) -0.5383551E+00 Hb(Abramov) -0.1588669E+00 Ex_ueg -0.9883939E-01 Ec_ueg -0.1315350E-01 Delta_ex -0.1069938E+00 Delta_ec 0.2460550E-01 Delta_et -0.3580660E+00 Pxc 0.7514303E+01 Qxc -0.4348370E+01 3,-1 19 3 -1 -1.450148 0.368535 1.071827 Rho 0.2223019E+00 |GRAD(Rho)| 0.2457229E-13 GRAD(Rho)x 0.2707456E-14 GRAD(Rho)y -0.2437739E-13 GRAD(Rho)z -0.1486576E-14 Laplacian 0.8990789E+00 (-1/4)Del**2(Rho)) -0.2247697E+00 Diamond 0.3351043E+01 Metallicity 0.6252503E+01 Ellipticity 0.1027761E-01 Gb(Abramov) 0.3840754E+00 Vb(Abramov) -0.5433810E+00 Hb(Abramov) -0.1593056E+00 Ex_ueg -0.9945865E-01 Ec_ueg -0.1322428E-01 Delta_ex -0.1091449E+00 Delta_ec 0.2505924E-01 Delta_et -0.3649520E+00 Pxc 0.7520913E+01 Qxc -0.4355476E+01 3,-1 20 3 -1 1.582714 -1.113375 -0.309941 Rho 0.1350958E+00 |GRAD(Rho)| 0.5126287E-13 GRAD(Rho)x 0.1409845E-13 GRAD(Rho)y 0.2754449E-13 GRAD(Rho)z 0.4087074E-13 Laplacian 0.5952103E+00 (-1/4)Del**2(Rho)) -0.1488026E+00 Diamond 0.1217197E+01 Metallicity 0.4117931E+01 Ellipticity 0.2016240E-01 Gb(Abramov) 0.2013282E+00 Vb(Abramov) -0.2538537E+00 Hb(Abramov) -0.5252559E-01 Ex_ueg -0.5119656E-01 Ec_ueg -0.7496368E-02 Delta_ex -0.6406574E-01 Delta_ec 0.1863231E-01 Delta_et -0.2504250E+00 Pxc 0.6829515E+01 Qxc -0.3438422E+01 3,-1 21 3 -1 1.184083 -0.614588 1.028811 Rho 0.1355597E+00 |GRAD(Rho)| 0.1008050E-11 GRAD(Rho)x 0.7768265E-12 GRAD(Rho)y -0.3249530E-13 GRAD(Rho)z -0.6415992E-12 Laplacian 0.5974527E+00 (-1/4)Del**2(Rho)) -0.1493632E+00 Diamond 0.1227000E+01 Metallicity 0.4125982E+01 Ellipticity 0.2035033E-01 Gb(Abramov) 0.2022871E+00 Vb(Abramov) -0.2552110E+00 Hb(Abramov) -0.5292390E-01 Ex_ueg -0.5143111E-01 Ec_ueg -0.7525637E-02 Delta_ex -0.6436029E-01 Delta_ec 0.1869177E-01 Delta_et -0.2513953E+00 Pxc 0.6834120E+01 Qxc -0.3443243E+01 3,-1 22 3 -1 0.474711 -1.568093 -1.351850 Rho 0.1357769E+00 |GRAD(Rho)| 0.1002638E-14 GRAD(Rho)x -0.8999745E-15 GRAD(Rho)y 0.4133379E-16 GRAD(Rho)z -0.4400236E-15 Laplacian 0.5979709E+00 (-1/4)Del**2(Rho)) -0.1494927E+00 Diamond 0.1230850E+01 Metallicity 0.4133421E+01 Ellipticity 0.2051473E-01 Gb(Abramov) 0.2026479E+00 Vb(Abramov) -0.2558030E+00 Hb(Abramov) -0.5315516E-01 Ex_ueg -0.5154101E-01 Ec_ueg -0.7539346E-02 Delta_ex -0.6444486E-01 Delta_ec 0.1870985E-01 Delta_et -0.2517299E+00 Pxc 0.6836272E+01 Qxc -0.3444434E+01 3,-1 23 3 -1 2.579363 -0.975106 0.757796 Rho 0.2213493E+00 |GRAD(Rho)| 0.5941588E-12 GRAD(Rho)x -0.4636521E-12 GRAD(Rho)y 0.2768118E-12 GRAD(Rho)z -0.2478439E-12 Laplacian 0.8827795E+00 (-1/4)Del**2(Rho)) -0.2206949E+00 Diamond 0.3271707E+01 Metallicity 0.6322535E+01 Ellipticity 0.1274215E-01 Gb(Abramov) 0.3796884E+00 Vb(Abramov) -0.5386820E+00 Hb(Abramov) -0.1589935E+00 Ex_ueg -0.9889082E-01 Ec_ueg -0.1315938E-01 Delta_ex -0.1070419E+00 Delta_ec 0.2461477E-01 Delta_et -0.3582298E+00 Pxc 0.7514853E+01 Qxc -0.4348685E+01 3,-1 24 3 -1 -0.470475 -0.851053 -2.208583 Rho 0.2222636E+00 |GRAD(Rho)| 0.2444251E-14 GRAD(Rho)x 0.1312273E-14 GRAD(Rho)y 0.1966811E-17 GRAD(Rho)z 0.2062111E-14 Laplacian 0.8988407E+00 (-1/4)Del**2(Rho)) -0.2247102E+00 Diamond 0.3349395E+01 Metallicity 0.6252364E+01 Ellipticity 0.1023766E-01 Gb(Abramov) 0.3839684E+00 Vb(Abramov) -0.5432266E+00 Hb(Abramov) -0.1592582E+00 Ex_ueg -0.9943580E-01 Ec_ueg -0.1322167E-01 Delta_ex -0.1091109E+00 Delta_ec 0.2505301E-01 Delta_et -0.3648511E+00 Pxc 0.7520670E+01 Qxc -0.4355202E+01 3,-1 25 3 -1 -0.536205 -2.252035 -2.167315 Rho 0.2211959E+00 |GRAD(Rho)| 0.1442934E-14 GRAD(Rho)x 0.9286541E-16 GRAD(Rho)y 0.1228803E-14 GRAD(Rho)z 0.7506516E-15 Laplacian 0.8821336E+00 (-1/4)Del**2(Rho)) -0.2205334E+00 Diamond 0.3266328E+01 Metallicity 0.6319855E+01 Ellipticity 0.1280919E-01 Gb(Abramov) 0.3793121E+00 Vb(Abramov) -0.5380908E+00 Hb(Abramov) -0.1587787E+00 Ex_ueg -0.9879941E-01 Ec_ueg -0.1314893E-01 Delta_ex -0.1069435E+00 Delta_ec 0.2459839E-01 Delta_et -0.3579515E+00 Pxc 0.7513875E+01 Qxc -0.4347581E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 19 17 18 13 23 14 22 25 24 20 21 16 1 1 1 1 2 3 3 3 3 4 4 4 5 6 7 9 4 6 8 10 11 8 9 12 1.659711 1.831911 1.661942 1.833997 1.661771 1.833450 1.832124 1.662061 1.659773 1.833943 1.832606 1.659571 1.659754 1.832169 1.661996 1.834258 1.661824 1.833709 1.832383 1.662118 1.659818 1.834204 1.832867 1.659613 21 21 21 21 21 21 21 21 21 21 21 21 1 2 3 4 5 6 7 8 9 10 11 12 V O V V O O O O O O O O 1.7029 -0.8538 1.7028 1.7014 -0.8360 -1.0125 -0.8546 -1.0120 -1.0122 -0.8547 -0.8357 -0.8356 1.9880 1.9633 1.9880 1.9885 1.9627 1.9496 1.9633 1.9497 1.9497 1.9633 1.9627 1.9628 6.2215 4.8673 6.2216 6.2218 4.8499 5.0394 4.8682 5.0386 5.0389 4.8683 4.8497 4.8496 3.0876 0.0232 3.0876 3.0884 0.0233 0.0235 0.0232 0.0236 0.0236 0.0232 0.0233 0.0233 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 V O V V O O O O O O O O 1.986145 -0.970000 1.986262 1.985762 -0.964578 -1.051407 -0.970608 -1.050635 -1.051007 -0.970858 -0.964509 -0.964567 1.602147 -0.867993 1.602195 1.602189 -0.848940 -0.884508 -0.868807 -0.884675 -0.885031 -0.868982 -0.848739 -0.848856 1.642672 -0.854055 1.681694 1.632343 -0.852756 -0.942158 -0.857470 -0.938520 -0.929746 -0.866629 -0.864856 -0.850519 -1.05367271 10.00491188 1.34561314 10.14983560 -8.75043875 -0.59851039 0.73464620 13.29156867 -12.57243873 -4.54112992 -63.4404 98.8477 -31.6737 -96.2090 -16.0919 -108.5673 Sep13-2020 18:54:24 Nodes: 1 Procs: 1 Sep13-2020 18:54:25 Nodes: 1 Procs: 1 0 Sep13-2020 18:54:26 Nodes: 1 Procs: 1 Sep13-2020 18:54:26 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep13-2020 18:54:27 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -3.77742815 -3.91024466 -3.95432662 -3.98186562 -3.98674835 -3.98825457 -3.98902381 -3.98943036 -3.98965088 -3.98974634 -3.98977340 GEOMETRY CONVERGED