ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 20:26:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.01 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 20:26:57 Nodes: 1 Procs: 1 Mar09-2024 20:26:57 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 20:26:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.01 0.74 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Mar09-2024 20:26:57 Nodes: 1 Procs: 1 Mar09-2024 20:26:57 Nodes: 1 Procs: 1 0 Mar09-2024 20:26:57 Nodes: 1 Procs: 1 Mar09-2024 20:26:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 20:26:59 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.63 0.03 0.69 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 20:26:57 Nodes: 1 Procs: 1 Mar09-2024 20:26:57 Nodes: 1 Procs: 1 0 Mar09-2024 20:26:57 Nodes: 1 Procs: 1 Mar09-2024 20:26:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 20:26:59 Nodes: 1 Procs: 1 Mar09-2024 20:26:59 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 20:27:00 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 0.03 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 20:26:57 Nodes: 1 Procs: 1 Mar09-2024 20:26:57 Nodes: 1 Procs: 1 0 Mar09-2024 20:26:57 Nodes: 1 Procs: 1 Mar09-2024 20:26:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 20:26:59 Nodes: 1 Procs: 1 Mar09-2024 20:26:59 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 20:27:00 Nodes: 1 Procs: 1 Mar09-2024 20:27:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 20:27:01 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 546.7537 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1542.100271 1597.632705 189.694459 524.106602 78.859940 78.740242 45.350505 1171.259356 311.049376 326.576699 9.875213 331.874793 408.687195 246.769978 1.000000 298.150000 7865.9859 8227.1194 8356.4736 1 NOSYM 298.15 44.824 34.646 82.608 162.079 0.889 0.889 51.183 52.960 2.981 2.981 69.702 75.664 546.7537 AuxInfo=1/1/N:3;4;6;15;17;1;2;5;7;8;9;10;11;12;13;16;14/rA:19nOOMoMoOMoO1O1O1O1O1O1O1VOO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.9263,.0348,-1.5547;.9973,1.5775,-1.7331;-.9077,1.675,-1.3736;-1.0244,-1.6145,-1.0773;.8805,-1.7124,-1.4484;1.8967,-.0712,-1.2513;-1.512,-2.3146,.4264;3.0308,-.2299,-2.553;2.8642,.0185,.1811;-1.4536,2.5583,-2.7603;-1.3403,2.653,-.0158;-1.6357,-2.6893,-2.2916;.0224,.1076,.1332;.1425,.2152,1.9162;.9792,-1.2387,2.5567;-1.3282,.3146,2.5479;1.0845,1.6767,2.3639;.595,2.359,2.8692;.4469,-1.8121,3.1471;/R:/0/N:3,4,6,10,11,7,12,8,9,1,2,5;15,17,13,16,14/E:(1,2,3)(4,5,6,7,8,9)(10,11,12);(1,2)(3,4)/CRV:4.1,5.1,6.1,7.1,8.1,9.1;3.1,4.1 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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 -8.185 -8.052 -7.945 -7.938 -7.803 -7.466 -7.429 -7.323 -7.270 -7.210 -4.069 -3.826 -3.588 -3.566 -3.421 -3.352 -3.160 -3.152 -2.488 -2.276 A A A A A A A A A A A A A A A A A A A A 0.00000000029591 0.00012251455938 0.00007077023750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 42 23 1 1 -1.926344 0.034780 -1.554746 0.997349 1.577478 -1.733105 0.880541 -1.712361 -1.448383 -1.511979 -2.314554 0.426444 3.030754 -0.229932 -2.552998 2.864216 0.018506 0.181147 -1.453574 2.558260 -2.760311 -1.340313 2.652962 -0.015794 -1.635658 -2.689299 -2.291567 0.022390 0.107622 0.133210 0.979175 -1.238724 2.556749 -1.328250 0.314555 2.547897 1.084503 1.676684 2.363908 -0.907688 1.674953 -1.373566 -1.024400 -1.614524 -1.077257 1.896659 -0.071156 -1.251314 0.142496 0.215201 1.916175 0.594962 2.358984 2.869189 0.446934 -1.812143 3.147069 1 3 -3 -1.926344 0.034780 -1.554746 Rho 0.3190686E+03 3,-3 2 3 -3 0.997349 1.577478 -1.733105 Rho 0.3190706E+03 3,-3 3 3 -3 0.880541 -1.712361 -1.448383 Rho 0.3190729E+03 3,-3 4 3 -3 -1.511979 -2.314554 0.426444 Rho 0.3194888E+03 3,-3 5 3 -3 3.030754 -0.229932 -2.552998 Rho 0.3194741E+03 3,-3 6 3 -3 2.864216 0.018506 0.181147 Rho 0.3194825E+03 3,-3 7 3 -3 -1.453574 2.558260 -2.760311 Rho 0.3194775E+03 3,-3 8 3 -3 -1.340313 2.652962 -0.015794 Rho 0.3194890E+03 3,-3 9 3 -3 -1.635658 -2.689299 -2.291567 Rho 0.3194768E+03 3,-3 10 3 -3 0.022390 0.107622 0.133210 Rho 0.3189458E+03 3,-3 11 3 -3 0.979175 -1.238724 2.556749 Rho 0.3188155E+03 3,-3 12 3 -3 -1.328250 0.314555 2.547897 Rho 0.3195394E+03 3,-3 13 3 -3 1.084503 1.676684 2.363908 Rho 0.3188178E+03 3,-3 14 3 -3 -0.907688 1.674953 -1.373566 Rho 0.1240647E+06 3,-3 15 3 -3 -1.024400 -1.614524 -1.077257 Rho 0.1240646E+06 3,-3 16 3 -3 1.896659 -0.071156 -1.251314 Rho 0.1240647E+06 3,-3 17 3 -3 0.142496 0.215201 1.916175 Rho 0.1070713E+05 3,-3 18 3 -3 0.594962 2.358984 2.869189 Rho 0.4604716E+00 3,-3 19 3 -3 0.446934 -1.812143 3.147069 Rho 0.4603807E+00 3,-3 20 3 -1 -1.487103 -0.736263 -1.318664 Rho 0.1354987E+00 |GRAD(Rho)| 0.4028709E-15 GRAD(Rho)x 0.2206284E-15 GRAD(Rho)y -0.3361298E-15 GRAD(Rho)z 0.2539405E-16 Laplacian 0.5133853E+00 (-1/4)Del**2(Rho)) -0.1283463E+00 Diamond 0.9170673E+00 Metallicity 0.4798016E+01 Ellipticity 0.4953048E-01 Gb(Abramov) 0.1881988E+00 Vb(Abramov) -0.2480514E+00 Hb(Abramov) -0.5985252E-01 Ex_ueg -0.5140026E-01 Ec_ueg -0.7521789E-02 Delta_ex -0.5373885E-01 Delta_ec 0.1327883E-01 Delta_et -0.1739848E+00 Pxc 0.6833515E+01 Qxc -0.4046956E+01 3,-1 21 3 -1 -0.018680 -1.650261 -1.262625 Rho 0.1344832E+00 |GRAD(Rho)| 0.8529847E-13 GRAD(Rho)x 0.5992609E-13 GRAD(Rho)y 0.4136614E-13 GRAD(Rho)z 0.4442449E-13 Laplacian 0.5071574E+00 (-1/4)Del**2(Rho)) -0.1267894E+00 Diamond 0.8978048E+00 Metallicity 0.4796418E+01 Ellipticity 0.5006563E-01 Gb(Abramov) 0.1858820E+00 Vb(Abramov) -0.2449747E+00 Hb(Abramov) -0.5909268E-01 Ex_ueg -0.5088726E-01 Ec_ueg -0.7457742E-02 Delta_ex -0.5299029E-01 Delta_ec 0.1314192E-01 Delta_et -0.1719904E+00 Pxc 0.6823414E+01 Qxc -0.4032159E+01 3,-1 22 3 +1 0.367764 -0.769692 -0.710618 Rho 0.3072812E-01 |GRAD(Rho)| 0.3667456E-14 GRAD(Rho)x -0.1347749E-14 GRAD(Rho)y -0.1635094E-14 GRAD(Rho)z -0.2993371E-14 Laplacian 0.1186570E+00 (-1/4)Del**2(Rho)) -0.2966425E-01 Diamond 0.1996694E-01 Metallicity 0.1750706E+01 Ellipticity -0.7007853E+01 Gb(Abramov) 0.2843173E-01 Vb(Abramov) -0.2719921E-01 Hb(Abramov) 0.1232522E-02 Ex_ueg -0.7108311E-02 Ec_ueg -0.1381225E-02 Delta_ex -0.7746770E-02 Delta_ec 0.1917254E-02 Delta_et -0.1779041E-01 Pxc 0.5146380E+01 Qxc -0.4040554E+01 3,+1 23 3 -1 -0.482932 -0.720312 -0.453033 Rho 0.5141557E-01 |GRAD(Rho)| 0.1400963E-15 GRAD(Rho)x -0.8137361E-16 GRAD(Rho)y -0.1024444E-15 GRAD(Rho)z -0.5010454E-16 Laplacian 0.2029127E+00 (-1/4)Del**2(Rho)) -0.5072818E-01 Diamond 0.1049779E+00 Metallicity 0.2414320E+01 Ellipticity 0.2580628E-02 Gb(Abramov) 0.5423114E-01 Vb(Abramov) -0.5773409E-01 Hb(Abramov) -0.3502954E-02 Ex_ueg -0.1412032E-01 Ec_ueg -0.2493269E-02 Delta_ex -0.1674282E-01 Delta_ec 0.5906594E-02 Delta_et -0.6269586E-01 Pxc 0.5663375E+01 Qxc -0.2834599E+01 3,-1 24 3 -1 1.348131 -0.928393 -1.344209 Rho 0.1353952E+00 |GRAD(Rho)| 0.9120959E-13 GRAD(Rho)x 0.5538949E-13 GRAD(Rho)y 0.7245346E-13 GRAD(Rho)z 0.1299489E-14 Laplacian 0.5109976E+00 (-1/4)Del**2(Rho)) -0.1277494E+00 Diamond 0.9123385E+00 Metallicity 0.4814298E+01 Ellipticity 0.5071031E-01 Gb(Abramov) 0.1876702E+00 Vb(Abramov) -0.2475910E+00 Hb(Abramov) -0.5992082E-01 Ex_ueg -0.5134790E-01 Ec_ueg -0.7515256E-02 Delta_ex -0.5348327E-01 Delta_ec 0.1322715E-01 Delta_et -0.1733024E+00 Pxc 0.6832488E+01 Qxc -0.4043445E+01 3,-1 25 3 -1 0.926603 0.021106 -0.533476 Rho 0.5347081E-01 |GRAD(Rho)| 0.1186305E-14 GRAD(Rho)x 0.9525296E-15 GRAD(Rho)y -0.8309150E-16 GRAD(Rho)z -0.7022128E-15 Laplacian 0.2110089E+00 (-1/4)Del**2(Rho)) -0.5275223E-01 Diamond 0.1148742E+00 Metallicity 0.2478413E+01 Ellipticity 0.9620668E-02 Gb(Abramov) 0.5695845E-01 Vb(Abramov) -0.6116468E-01 Hb(Abramov) -0.4206224E-02 Ex_ueg -0.1487787E-01 Ec_ueg -0.2607607E-02 Delta_ex -0.1757434E-01 Delta_ec 0.6121475E-02 Delta_et -0.6562867E-01 Pxc 0.5705565E+01 Qxc -0.2870932E+01 3,-1 26 3 -1 1.409231 0.792936 -1.493501 Rho 0.1357616E+00 |GRAD(Rho)| 0.1452378E-12 GRAD(Rho)x 0.7615868E-13 GRAD(Rho)y -0.1209968E-12 GRAD(Rho)z 0.2556659E-13 Laplacian 0.5141142E+00 (-1/4)Del**2(Rho)) -0.1285286E+00 Diamond 0.9207233E+00 Metallicity 0.4806716E+01 Ellipticity 0.4951236E-01 Gb(Abramov) 0.1886524E+00 Vb(Abramov) -0.2487763E+00 Hb(Abramov) -0.6012386E-01 Ex_ueg -0.5153327E-01 Ec_ueg -0.7538380E-02 Delta_ex -0.5384290E-01 Delta_ec 0.1329577E-01 Delta_et -0.1742676E+00 Pxc 0.6836120E+01 Qxc -0.4049626E+01 3,-1 27 3 +1 0.398573 0.818194 -0.849906 Rho 0.3026458E-01 |GRAD(Rho)| 0.2616788E-16 GRAD(Rho)x -0.2205707E-16 GRAD(Rho)y -0.3980698E-17 GRAD(Rho)z -0.1350548E-16 Laplacian 0.1160338E+00 (-1/4)Del**2(Rho)) -0.2900844E-01 Diamond 0.1883972E-01 Metallicity 0.1745500E+01 Ellipticity -0.5760345E+01 Gb(Abramov) 0.2777800E-01 Vb(Abramov) -0.2654756E-01 Hb(Abramov) 0.1230440E-02 Ex_ueg -0.6965698E-02 Ec_ueg -0.1357263E-02 Delta_ex -0.7520607E-02 Delta_ec 0.1832716E-02 Delta_et -0.1694999E-01 Pxc 0.5132166E+01 Qxc -0.4103531E+01 3,+1 28 3 -1 0.597938 0.965892 2.155282 Rho 0.1538668E+00 |GRAD(Rho)| 0.3818212E-15 GRAD(Rho)x 0.2502942E-15 GRAD(Rho)y 0.2877496E-15 GRAD(Rho)z -0.1845055E-16 Laplacian 0.6350843E+00 (-1/4)Del**2(Rho)) -0.1587711E+00 Diamond 0.1566779E+01 Metallicity 0.4793910E+01 Ellipticity 0.1095699E+00 Gb(Abramov) 0.2327031E+00 Vb(Abramov) -0.3066351E+00 Hb(Abramov) -0.7393202E-01 Ex_ueg -0.6089452E-01 Ec_ueg -0.8691501E-02 Delta_ex -0.7094015E-01 Delta_ec 0.2013470E-01 Delta_et -0.2788358E+00 Pxc 0.7006214E+01 Qxc -0.3523278E+01 3,-1 29 3 +1 -0.879342 0.101744 -0.769199 Rho 0.2997872E-01 |GRAD(Rho)| 0.3150071E-16 GRAD(Rho)x 0.2972511E-16 GRAD(Rho)y 0.4254607E-17 GRAD(Rho)z 0.9518981E-17 Laplacian 0.1141023E+00 (-1/4)Del**2(Rho)) -0.2852558E-01 Diamond 0.1858419E-01 Metallicity 0.1747191E+01 Ellipticity -0.7261124E+01 Gb(Abramov) 0.2732366E-01 Vb(Abramov) -0.2612174E-01 Hb(Abramov) 0.1201922E-02 Ex_ueg -0.6878109E-02 Ec_ueg -0.1342509E-02 Delta_ex -0.7401800E-02 Delta_ec 0.1847755E-02 Delta_et -0.1704752E-01 Pxc 0.5123323E+01 Qxc -0.4005834E+01 3,+1 30 3 -1 -0.427072 0.860102 -0.596559 Rho 0.4971414E-01 |GRAD(Rho)| 0.6265022E-16 GRAD(Rho)x -0.2399877E-16 GRAD(Rho)y -0.4347820E-17 GRAD(Rho)z -0.5770793E-16 Laplacian 0.1960323E+00 (-1/4)Del**2(Rho)) -0.4900807E-01 Diamond 0.9693587E-01 Metallicity 0.2362756E+01 Ellipticity 0.4914629E-02 Gb(Abramov) 0.5197106E-01 Vb(Abramov) -0.5493406E-01 Hb(Abramov) -0.2962994E-02 Ex_ueg -0.1350076E-01 Ec_ueg -0.2399079E-02 Delta_ex -0.1604024E-01 Delta_ec 0.5711996E-02 Delta_et -0.6010558E-01 Pxc 0.5627478E+01 Qxc -0.2808168E+01 3,-1 31 3 -1 0.097046 1.609567 -1.550474 Rho 0.1350273E+00 |GRAD(Rho)| 0.3136251E-13 GRAD(Rho)x -0.3094366E-13 GRAD(Rho)y 0.3429199E-14 GRAD(Rho)z 0.3786546E-14 Laplacian 0.5109934E+00 (-1/4)Del**2(Rho)) -0.1277484E+00 Diamond 0.9086401E+00 Metallicity 0.4792555E+01 Ellipticity 0.4885196E-01 Gb(Abramov) 0.1872057E+00 Vb(Abramov) -0.2466631E+00 Hb(Abramov) -0.5945738E-01 Ex_ueg -0.5116195E-01 Ec_ueg -0.7492049E-02 Delta_ex -0.5343935E-01 Delta_ec 0.1322115E-01 Delta_et -0.1731217E+00 Pxc 0.6828834E+01 Qxc -0.4041959E+01 3,-1 32 3 -1 2.502677 -0.156106 -1.947099 Rho 0.2291210E+00 |GRAD(Rho)| 0.4188174E-15 GRAD(Rho)x -0.2490412E-15 GRAD(Rho)y 0.4287342E-16 GRAD(Rho)z 0.3339885E-15 Laplacian 0.8566312E+00 (-1/4)Del**2(Rho)) -0.2141578E+00 Diamond 0.2841956E+01 Metallicity 0.6901246E+01 Ellipticity 0.2094876E-01 Gb(Abramov) 0.3890978E+00 Vb(Abramov) -0.5640378E+00 Hb(Abramov) -0.1749400E+00 Ex_ueg -0.1035472E+00 Ec_ueg -0.1369032E-01 Delta_ex -0.1021239E+00 Delta_ec 0.1894826E-01 Delta_et -0.2610010E+00 Pxc 0.7563531E+01 Qxc -0.5389620E+01 3,-1 33 3 -1 2.415725 -0.023125 -0.483503 Rho 0.2325835E+00 |GRAD(Rho)| 0.5360212E-12 GRAD(Rho)x -0.3064681E-12 GRAD(Rho)y -0.2752545E-13 GRAD(Rho)z -0.4389059E-12 Laplacian 0.8042795E+00 (-1/4)Del**2(Rho)) -0.2010699E+00 Diamond 0.2789798E+01 Metallicity 0.7536524E+01 Ellipticity 0.1245487E-02 Gb(Abramov) 0.3866079E+00 Vb(Abramov) -0.5721459E+00 Hb(Abramov) -0.1855380E+00 Ex_ueg -0.1056388E+00 Ec_ueg -0.1392794E-01 Delta_ex -0.9666296E-01 Delta_ec 0.1843496E-01 Delta_et -0.2571834E+00 Pxc 0.7584671E+01 Qxc -0.5243460E+01 3,-1 34 3 -1 -0.623271 0.266856 2.244371 Rho 0.2583054E+00 |GRAD(Rho)| 0.3419622E-15 GRAD(Rho)x -0.3004561E-15 GRAD(Rho)y -0.5101574E-17 GRAD(Rho)z 0.1632122E-15 Laplacian 0.1031591E+01 (-1/4)Del**2(Rho)) -0.2578978E+00 Diamond 0.4665194E+01 Metallicity 0.6998335E+01 Ellipticity 0.2241049E-03 Gb(Abramov) 0.4727411E+00 Vb(Abramov) -0.6875844E+00 Hb(Abramov) -0.2148433E+00 Ex_ueg -0.1214963E+00 Ec_ueg -0.1571368E-01 Delta_ex -0.1303408E+00 Delta_ec 0.2814032E-01 Delta_et -0.4188269E+00 Pxc 0.7731879E+01 Qxc -0.4631817E+01 3,-1 35 3 -1 -1.286114 -1.990299 -0.271146 Rho 0.2337240E+00 |GRAD(Rho)| 0.4222775E-10 GRAD(Rho)x -0.1190288E-10 GRAD(Rho)y -0.1708347E-10 GRAD(Rho)z 0.3673771E-10 Laplacian 0.8087741E+00 (-1/4)Del**2(Rho)) -0.2021935E+00 Diamond 0.2820962E+01 Metallicity 0.7555993E+01 Ellipticity 0.4399725E-02 Gb(Abramov) 0.3894245E+00 Vb(Abramov) -0.5766555E+00 Hb(Abramov) -0.1872310E+00 Ex_ueg -0.1063301E+00 Ec_ueg -0.1400635E-01 Delta_ex -0.9732101E-01 Delta_ec 0.1850214E-01 Delta_et -0.2581477E+00 Pxc 0.7591562E+01 Qxc -0.5259986E+01 3,-1 36 3 -1 0.543798 -0.528368 2.254233 Rho 0.1537616E+00 |GRAD(Rho)| 0.2146329E-15 GRAD(Rho)x -0.1827129E-15 GRAD(Rho)y 0.1126149E-15 GRAD(Rho)z -0.1072767E-17 Laplacian 0.6355280E+00 (-1/4)Del**2(Rho)) -0.1588820E+00 Diamond 0.1565502E+01 Metallicity 0.4785104E+01 Ellipticity 0.1092286E+00 Gb(Abramov) 0.2326325E+00 Vb(Abramov) -0.3063830E+00 Hb(Abramov) -0.7375049E-01 Ex_ueg -0.6083900E-01 Ec_ueg -0.8684741E-02 Delta_ex -0.7096788E-01 Delta_ec 0.2013322E-01 Delta_et -0.2787446E+00 Pxc 0.7005275E+01 Qxc -0.3524915E+01 3,-1 37 3 -1 -1.199512 2.147265 -2.114940 Rho 0.2299368E+00 |GRAD(Rho)| 0.8261430E-12 GRAD(Rho)x 0.2646276E-12 GRAD(Rho)y -0.4296065E-12 GRAD(Rho)z 0.6541580E-12 Laplacian 0.8537748E+00 (-1/4)Del**2(Rho)) -0.2134437E+00 Diamond 0.2850922E+01 Metallicity 0.6965474E+01 Ellipticity 0.2089491E-01 Gb(Abramov) 0.3900852E+00 Vb(Abramov) -0.5667268E+00 Hb(Abramov) -0.1766415E+00 Ex_ueg -0.1040391E+00 Ec_ueg -0.1374625E-01 Delta_ex -0.1019131E+00 Delta_ec 0.1892889E-01 Delta_et -0.2610402E+00 Pxc 0.7568542E+01 Qxc -0.5384000E+01 3,-1 38 3 -1 -1.139925 2.199842 -0.645785 Rho 0.2339817E+00 |GRAD(Rho)| 0.6250108E-15 GRAD(Rho)x 0.1353897E-15 GRAD(Rho)y -0.3864097E-15 GRAD(Rho)z -0.4722243E-15 Laplacian 0.8097525E+00 (-1/4)Del**2(Rho)) -0.2024381E+00 Diamond 0.2828141E+01 Metallicity 0.7560737E+01 Ellipticity 0.4335857E-02 Gb(Abramov) 0.3900557E+00 Vb(Abramov) -0.5776732E+00 Hb(Abramov) -0.1876175E+00 Ex_ueg -0.1064864E+00 Ec_ueg -0.1402408E-01 Delta_ex -0.9746669E-01 Delta_ec 0.1851881E-01 Delta_et -0.2583959E+00 Pxc 0.7593115E+01 Qxc -0.5263118E+01 3,-1 39 3 -1 0.564764 -1.681085 3.013535 Rho 0.3342658E+00 |GRAD(Rho)| 0.7651727E-15 GRAD(Rho)x -0.2149427E-15 GRAD(Rho)y -0.7337918E-15 GRAD(Rho)z -0.2895709E-16 Laplacian -0.1755405E+01 (-1/4)Del**2(Rho)) 0.4388513E+00 Diamond 0.6344724E+01 Metallicity -0.6320076E+01 Ellipticity 0.9875560E-03 Gb(Abramov) 0.1696948E+00 Vb(Abramov) -0.7782409E+00 Hb(Abramov) -0.6085461E+00 Ex_ueg -0.1713330E+00 Ec_ueg -0.2119980E-01 Delta_ex 0.1782331E+00 Delta_ec 0.6051728E-01 Delta_et -0.1465207E+01 Pxc 0.8081821E+01 Qxc 0.2945161E+01 3,-1 40 3 -1 -1.351005 -2.189083 -1.726493 Rho 0.2295666E+00 |GRAD(Rho)| 0.4146803E-14 GRAD(Rho)x 0.3444483E-14 GRAD(Rho)y 0.1568732E-14 GRAD(Rho)z 0.1694283E-14 Laplacian 0.8548290E+00 (-1/4)Del**2(Rho)) -0.2137072E+00 Diamond 0.2846689E+01 Metallicity 0.6938227E+01 Ellipticity 0.2156229E-01 Gb(Abramov) 0.3895964E+00 Vb(Abramov) -0.5654855E+00 Hb(Abramov) -0.1758891E+00 Ex_ueg -0.1038158E+00 Ec_ueg -0.1372087E-01 Delta_ex -0.1019836E+00 Delta_ec 0.1893875E-01 Delta_et -0.2610642E+00 Pxc 0.7566270E+01 Qxc -0.5384918E+01 3,-1 41 3 -1 0.080674 0.160497 1.010252 Rho 0.1532621E+00 |GRAD(Rho)| 0.1596126E-12 GRAD(Rho)x 0.1234857E-13 GRAD(Rho)y 0.1388501E-13 GRAD(Rho)z 0.1585273E-12 Laplacian 0.6565092E+00 (-1/4)Del**2(Rho)) -0.1641273E+00 Diamond 0.1565537E+01 Metallicity 0.4607128E+01 Ellipticity 0.1205747E-02 Gb(Abramov) 0.2354441E+00 Vb(Abramov) -0.3067609E+00 Hb(Abramov) -0.7131681E-01 Ex_ueg -0.6057565E-01 Ec_ueg -0.8652661E-02 Delta_ex -0.7281607E-01 Delta_ec 0.2002962E-01 Delta_et -0.2756596E+00 Pxc 0.7000811E+01 Qxc -0.3635419E+01 3,-1 42 3 -1 -1.432398 0.802560 -1.457297 Rho 0.1355913E+00 |GRAD(Rho)| 0.2018592E-15 GRAD(Rho)x 0.1471533E-15 GRAD(Rho)y 0.1283289E-15 GRAD(Rho)z 0.5123194E-16 Laplacian 0.5136391E+00 (-1/4)Del**2(Rho)) -0.1284098E+00 Diamond 0.9181195E+00 Metallicity 0.4801109E+01 Ellipticity 0.4932748E-01 Gb(Abramov) 0.1883581E+00 Vb(Abramov) -0.2483064E+00 Hb(Abramov) -0.5994829E-01 Ex_ueg -0.5144710E-01 Ec_ueg -0.7527632E-02 Delta_ex -0.5377257E-01 Delta_ec 0.1328006E-01 Delta_et -0.1740129E+00 Pxc 0.6834433E+01 Qxc -0.4049122E+01 3,-1 43 3 -1 0.703034 2.203477 2.755062 Rho 0.3343453E+00 |GRAD(Rho)| 0.1226265E-12 GRAD(Rho)x 0.5135487E-13 GRAD(Rho)y 0.1467150E-13 GRAD(Rho)z -0.1103842E-12 Laplacian -0.1755929E+01 (-1/4)Del**2(Rho)) 0.4389823E+00 Diamond 0.6347727E+01 Metallicity -0.6320696E+01 Ellipticity 0.1027272E-02 Gb(Abramov) 0.1697907E+00 Vb(Abramov) -0.7785637E+00 Hb(Abramov) -0.6087730E+00 Ex_ueg -0.1713873E+00 Ec_ueg -0.2120571E-01 Delta_ex 0.1783053E+00 Delta_ec 0.6053114E-01 Delta_et -0.1465701E+01 Pxc 0.8082131E+01 Qxc 0.2945678E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 20 31 26 37 38 30 21 35 40 23 24 32 33 25 41 36 34 28 39 43 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 13 14 14 14 15 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 14 15 16 17 19 18 1.939241 1.939510 1.941116 1.938783 1.732422 1.728356 2.364729 1.943221 1.728842 1.733010 2.350912 1.940331 1.733714 1.730939 2.337039 1.790241 1.795624 1.603757 1.795487 0.980085 0.980047 1.939797 1.940064 1.941681 1.939328 1.732437 1.728411 2.365019 1.943797 1.728896 1.733025 2.351173 1.940892 1.733724 1.730987 2.337371 1.790283 1.796701 1.603778 1.796550 0.980235 0.980200 23 23 23 23 21 21 27 23 21 21 27 23 21 21 27 21 21 19 21 17 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O Mo Mo O Mo O O O O O O O V O O O H H -0.9317 -0.9311 2.2328 2.2333 -0.9293 2.2326 -0.6999 -0.6914 -0.7050 -0.6890 -0.6993 -0.6890 -1.1674 1.9323 -0.7210 -0.6564 -0.7208 0.3003 0.3000 1.9529 1.9533 1.9528 1.9533 1.9533 1.9547 1.9816 1.9771 1.9825 1.9779 1.9815 1.9777 1.9429 1.9453 1.8982 1.9919 1.8984 0.6026 0.6029 4.9480 4.9470 6.1195 6.1190 4.9454 6.1195 4.6840 4.6814 4.6883 4.6779 4.6835 4.6783 5.1981 6.1154 4.7940 4.6334 4.7935 0.0971 0.0971 0.0308 0.0308 3.6948 3.6944 0.0307 3.6933 0.0344 0.0329 0.0342 0.0331 0.0343 0.0330 0.0264 3.0070 0.0288 0.0311 0.0289 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 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 14 15 16 17 18 19 O O Mo Mo O Mo O O O O O O O V O O O H H -1.192588 -1.191567 3.084226 3.084256 -1.190322 3.085107 -0.984849 -0.974187 -0.983401 -0.971611 -0.983901 -0.971664 -1.223285 2.066216 -0.560837 -0.767197 -0.559798 0.117611 0.117792 -0.958435 -0.958984 2.310155 2.309866 -0.958362 2.308203 -0.734945 -0.733599 -0.735599 -0.731277 -0.733809 -0.731332 -0.957671 1.595890 -0.734471 -0.629635 -0.732259 0.402605 0.403661 -1.016707 -1.028392 2.315611 2.318618 -1.026590 2.323185 -0.720856 -0.709978 -0.720891 -0.706513 -0.719949 -0.708853 -0.847270 1.576413 -0.757784 -0.652869 -0.751101 0.414905 0.419023 -0.32045371 0.09008384 6.08062877 6.08973332 -10.80479356 0.59700801 0.19583387 4.37049838 0.74622755 6.43429518 -103.2510 140.6947 -72.6328 -111.5621 -2.2702 -149.0214 Mar09-2024 20:26:57 Nodes: 1 Procs: 1 Mar09-2024 20:26:57 Nodes: 1 Procs: 1 0 Mar09-2024 20:26:57 Nodes: 1 Procs: 1 Mar09-2024 20:26:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar09-2024 20:26:59 Nodes: 1 Procs: 1 Mar09-2024 20:26:59 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 20:27:00 Nodes: 1 Procs: 1 Mar09-2024 20:27:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 20:27:01 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -5.37225306 -5.46665867 -5.47113444 -5.47244524 -5.47302761 -5.47402778 -5.47412628 -5.47493235 -5.47603113 -5.47624396 -5.47633760 -5.47640897 -5.47642508 -5.47644015 -5.47643375 -5.47643544 -5.47643518 -5.47643730 GEOMETRY CONVERGED