ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 06:45:13 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.31 0.03 0.41 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 Mar13-2024 06:45:13 Nodes: 1 Procs: 1 Mar13-2024 06:45:13 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 06:45:14 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 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 Mar13-2024 06:45:13 Nodes: 1 Procs: 1 Mar13-2024 06:45:13 Nodes: 1 Procs: 1 0 Mar13-2024 06:45:14 Nodes: 1 Procs: 1 Mar13-2024 06:45:14 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 06:45:15 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.64 0.02 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 Mar13-2024 06:45:13 Nodes: 1 Procs: 1 Mar13-2024 06:45:13 Nodes: 1 Procs: 1 0 Mar13-2024 06:45:14 Nodes: 1 Procs: 1 Mar13-2024 06:45:14 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar13-2024 06:45:15 Nodes: 1 Procs: 1 Mar13-2024 06:45:15 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar13-2024 06:45:16 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) 0.40 0.04 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 Mar13-2024 06:45:13 Nodes: 1 Procs: 1 Mar13-2024 06:45:13 Nodes: 1 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76.830 2.981 2.981 124.932 130.894 949.5692000000007 AuxInfo=1/1/N:3;5;7;9;1;15;2;4;6;8;10;11;12;13;14;16;17;18;19;20;21;22;23;24;26;27;29;30;25;28/rA:31nMoOMoOMoOMoOMoOO1O1O1O1OO1O1O1O1O1OOO3O1VOO1VOO1H/rB:s1;s2;s3;s4;s5;s6;s7;s8;s1s9;s5;s5;s3;s3;s1;s1;s9;s9;s7;s7;s9;s5;s1s3;;s21s22s23s24;s1;;s26s27;s7s28;s28;s15;/rC:-.0752,.975,-2.5641;1.1961,-.3876,-2.9182;2.3496,-.9809,-1.3198;2.3985,-1.3161,.5571;1.4812,-1.1596,2.3202;.0822,-.3113,3.3745;-1.6972,.0556,2.5647;-2.9123,.4542,1.0494;-2.5119,1.8968,-.1989;-1.1344,2.3164,-1.4415;1.0327,-2.852,2.4753;2.8466,-1.0612,3.4182;3.6803,.1424,-1.533;3.0415,-2.4364,-2.0207;1.1493,2.5139,-2.9309;-.8511,1.1337,-4.1207;-3.018,3.4182,.5022;-3.8362,1.5005,-1.2871;-2.1653,1.2736,3.7433;-2.564,-1.3797,3.0788;-.788,1.7488,1.2781;1.8683,1.0151,1.8717;1.0929,.8313,-.7728;1.4271,3.3791,.5538;.9017,1.8115,.7194;-1.3425,-.2733,-1.7083;-2.1677,-2.7272,-.4689;-.9387,-1.6146,-.5318;-.478,-.9691,1.0419;.4625,-2.31,-1.1781;.8918,2.9082,-3.7882;/R:/0/N:7,5,9,3,1,19,20,11,12,17,18,13,14,15,16,27,30,24,6,8,4,10,2,29,22,21,26,23,28,25/E:(6,7)(8,9)(10,11)(12,13)(16,17)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,17.1,18.1,28.3 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -6.083 -6.072 -6.003 -5.933 -5.919 -5.812 -5.762 -5.642 -5.587 -5.479 -3.239 -2.814 -2.735 -2.622 -2.555 -2.364 -2.318 -2.156 -2.080 -1.974 A A A A A A A A A A A A A A A A A A A A 0.00000000051925 0.00022273497688 0.00010526213455 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 1 -0.075190 0.975027 -2.564069 2.349586 -0.980912 -1.319770 1.481211 -1.159585 2.320226 -1.697182 0.055620 2.564673 -2.511938 1.896833 -0.198877 1.196144 -0.387584 -2.918186 2.398519 -1.316081 0.557059 0.082180 -0.311296 3.374451 -2.912307 0.454229 1.049420 -1.134395 2.316444 -1.441498 1.032672 -2.852024 2.475306 2.846617 -1.061184 3.418219 3.680301 0.142360 -1.532957 3.041535 -2.436389 -2.020705 1.149314 2.513908 -2.930870 -0.851146 1.133669 -4.120699 -3.018042 3.418164 0.502240 -3.836240 1.500544 -1.287094 -2.165336 1.273617 3.743265 -2.563967 -1.379661 3.078821 -0.788000 1.748800 1.278119 1.868255 1.015126 1.871652 1.092921 0.831268 -0.772826 1.427066 3.379130 0.553790 -1.342452 -0.273317 -1.708284 -2.167698 -2.727228 -0.468900 -0.478026 -0.969150 1.041898 0.462476 -2.310029 -1.178095 0.901730 1.811486 0.719381 -0.938717 -1.614594 -0.531826 0.891799 2.908231 -3.788162 1 3 -3 -0.075190 0.975027 -2.564069 Rho 0.1240649E+06 3,-3 2 3 -3 2.349586 -0.980912 -1.319770 Rho 0.1240648E+06 3,-3 3 3 -3 1.481211 -1.159585 2.320226 Rho 0.1240649E+06 3,-3 4 3 -3 -1.697182 0.055620 2.564673 Rho 0.1240649E+06 3,-3 5 3 -3 -2.511938 1.896833 -0.198877 Rho 0.1240652E+06 3,-3 6 3 -3 1.196144 -0.387584 -2.918186 Rho 0.3191222E+03 3,-3 7 3 -3 2.398519 -1.316081 0.557059 Rho 0.3189498E+03 3,-3 8 3 -3 0.082180 -0.311296 3.374451 Rho 0.3190388E+03 3,-3 9 3 -3 -2.912307 0.454229 1.049420 Rho 0.3190433E+03 3,-3 10 3 -3 -1.134395 2.316444 -1.441498 Rho 0.3190462E+03 3,-3 11 3 -3 1.032672 -2.852024 2.475306 Rho 0.3193662E+03 3,-3 12 3 -3 2.846617 -1.061184 3.418219 Rho 0.3193595E+03 3,-3 13 3 -3 3.680301 0.142360 -1.532957 Rho 0.3193749E+03 3,-3 14 3 -3 3.041535 -2.436389 -2.020705 Rho 0.3193598E+03 3,-3 15 3 -3 1.149314 2.513908 -2.930870 Rho 0.3188702E+03 3,-3 16 3 -3 -0.851146 1.133669 -4.120699 Rho 0.3194235E+03 3,-3 17 3 -3 -3.018042 3.418164 0.502240 Rho 0.3193552E+03 3,-3 18 3 -3 -3.836240 1.500544 -1.287094 Rho 0.3193445E+03 3,-3 19 3 -3 -2.165336 1.273617 3.743265 Rho 0.3193528E+03 3,-3 20 3 -3 -2.563967 -1.379661 3.078821 Rho 0.3193670E+03 3,-3 21 3 -3 -0.788000 1.748800 1.278119 Rho 0.3189975E+03 3,-3 22 3 -3 1.868255 1.015126 1.871652 Rho 0.3191734E+03 3,-3 23 3 -3 1.092921 0.831268 -0.772826 Rho 0.3189320E+03 3,-3 24 3 -3 1.427066 3.379130 0.553790 Rho 0.3192769E+03 3,-3 25 3 -3 -1.342452 -0.273317 -1.708284 Rho 0.3190156E+03 3,-3 26 3 -3 -2.167698 -2.727228 -0.468900 Rho 0.3192915E+03 3,-3 27 3 -3 -0.478026 -0.969150 1.041898 Rho 0.3189917E+03 3,-3 28 3 -3 0.462476 -2.310029 -1.178095 Rho 0.3192167E+03 3,-3 29 3 -3 0.901730 1.811486 0.719381 Rho 0.1070722E+05 3,-3 30 3 -3 -0.938717 -1.614594 -0.531826 Rho 0.1070713E+05 3,-3 31 3 -3 0.891799 2.908231 -3.788162 Rho 0.4744854E+00 3,-3 32 3 +1 -1.769284 -0.141351 -0.020274 Rho 0.7383322E-02 |GRAD(Rho)| 0.2605114E-14 GRAD(Rho)x 0.2192253E-14 GRAD(Rho)y -0.1064326E-14 GRAD(Rho)z -0.9207904E-15 Laplacian 0.2378926E-01 (-1/4)Del**2(Rho)) -0.5947316E-02 Diamond 0.4727954E-03 Metallicity 0.8109334E+00 Ellipticity -0.1488829E+01 Gb(Abramov) 0.4768690E-02 Vb(Abramov) -0.3590064E-02 Hb(Abramov) 0.1178626E-02 Ex_ueg -0.1061828E-02 Ec_ueg -0.2508759E-03 Delta_ex -0.1021356E-02 Delta_ec 0.2909266E-03 Delta_et -0.1948732E-02 Pxc 0.4232482E+01 Qxc -0.3510701E+01 3,+1 33 3 -1 -2.319319 0.278492 1.759382 Rho 0.1235623E+00 |GRAD(Rho)| 0.1434408E-15 GRAD(Rho)x -0.1413054E-15 GRAD(Rho)y -0.1042189E-16 GRAD(Rho)z 0.2234812E-16 Laplacian 0.4589210E+00 (-1/4)Del**2(Rho)) -0.1147302E+00 Diamond 0.7470555E+00 Metallicity 0.4602764E+01 Ellipticity 0.4788265E-01 Gb(Abramov) 0.1644995E+00 Vb(Abramov) -0.2142688E+00 Hb(Abramov) -0.4976929E-01 Ex_ueg -0.4545341E-01 Ec_ueg -0.6773283E-02 Delta_ex -0.4715210E-01 Delta_ec 0.1244035E-01 Delta_et -0.1611140E+00 Pxc 0.6710691E+01 Qxc -0.3790254E+01 3,-1 34 3 +1 -1.794745 1.025525 1.295591 Rho 0.3246247E-01 |GRAD(Rho)| 0.1082656E-15 GRAD(Rho)x 0.7034007E-16 GRAD(Rho)y 0.7750456E-16 GRAD(Rho)z -0.2769026E-16 Laplacian 0.1304599E+00 (-1/4)Del**2(Rho)) -0.3261498E-01 Diamond 0.2404586E-01 Metallicity 0.1744906E+01 Ellipticity -0.5049443E+01 Gb(Abramov) 0.3122833E-01 Vb(Abramov) -0.2984169E-01 Hb(Abramov) 0.1386648E-02 Ex_ueg -0.7648223E-02 Ec_ueg -0.1471310E-02 Delta_ex -0.8673830E-02 Delta_ec 0.2157827E-02 Delta_et -0.2027525E-01 Pxc 0.5198240E+01 Qxc -0.4019705E+01 3,+1 35 3 -1 -2.703830 1.138786 0.466152 Rho 0.1346286E+00 |GRAD(Rho)| 0.1718537E-15 GRAD(Rho)x -0.1988833E-17 GRAD(Rho)y 0.1455541E-15 GRAD(Rho)z -0.9134403E-16 Laplacian 0.4895085E+00 (-1/4)Del**2(Rho)) -0.1223771E+00 Diamond 0.8793404E+00 Metallicity 0.4978306E+01 Ellipticity 0.7019062E-01 Gb(Abramov) 0.1831232E+00 Vb(Abramov) -0.2438693E+00 Hb(Abramov) -0.6074609E-01 Ex_ueg -0.5096062E-01 Ec_ueg -0.7466906E-02 Delta_ex -0.5129373E-01 Delta_ec 0.1292067E-01 Delta_et -0.1695965E+00 Pxc 0.6824864E+01 Qxc -0.3969898E+01 3,-1 36 3 +1 0.178734 -0.886297 -1.829259 Rho 0.1152580E-01 |GRAD(Rho)| 0.1003044E-16 GRAD(Rho)x -0.4931715E-17 GRAD(Rho)y 0.2295466E-17 GRAD(Rho)z -0.8427257E-17 Laplacian 0.4622573E-01 (-1/4)Del**2(Rho)) -0.1155643E-01 Diamond 0.1431033E-02 Metallicity 0.8766937E+00 Ellipticity -0.1272084E+01 Gb(Abramov) 0.9392864E-02 Vb(Abramov) -0.7229295E-02 Hb(Abramov) 0.2163569E-02 Ex_ueg -0.1922855E-02 Ec_ueg -0.4377228E-03 Delta_ex -0.2150122E-02 Delta_ec 0.4249011E-03 Delta_et -0.3292115E-02 Pxc 0.4392860E+01 Qxc -0.5060288E+01 3,+1 37 3 +1 -0.019134 -0.264704 -0.457606 Rho 0.9184280E-02 |GRAD(Rho)| 0.1135778E-15 GRAD(Rho)x -0.5200097E-16 GRAD(Rho)y 0.1172990E-16 GRAD(Rho)z -0.1002908E-15 Laplacian 0.3189450E-01 (-1/4)Del**2(Rho)) -0.7973626E-02 Diamond 0.8105752E-03 Metallicity 0.8702403E+00 Ellipticity -0.1386009E+01 Gb(Abramov) 0.6472246E-02 Vb(Abramov) -0.4970866E-02 Hb(Abramov) 0.1501380E-02 Ex_ueg -0.1420513E-02 Ec_ueg -0.3311976E-03 Delta_ex -0.1430818E-02 Delta_ec 0.3581645E-03 Delta_et -0.2561758E-02 Pxc 0.4289019E+01 Qxc -0.3994862E+01 3,+1 38 3 -1 0.284064 -0.054473 0.129515 Rho 0.1113068E-01 |GRAD(Rho)| 0.7424978E-17 GRAD(Rho)x -0.4429355E-17 GRAD(Rho)y -0.4175813E-17 GRAD(Rho)z 0.4251318E-17 Laplacian 0.3887904E-01 (-1/4)Del**2(Rho)) -0.9719760E-02 Diamond 0.2617511E-02 Metallicity 0.9834835E+00 Ellipticity 0.4532554E+00 Gb(Abramov) 0.8073043E-02 Vb(Abramov) -0.6426327E-02 Hb(Abramov) 0.1646716E-02 Ex_ueg -0.1835470E-02 Ec_ueg -0.4195883E-03 Delta_ex -0.2260893E-02 Delta_ec 0.1196037E-02 Delta_et -0.8252578E-02 Pxc 0.4374455E+01 Qxc -0.1890321E+01 3,-1 39 3 +1 0.017585 -0.726368 2.154191 Rho 0.3242647E-01 |GRAD(Rho)| 0.7002096E-14 GRAD(Rho)x 0.6552704E-14 GRAD(Rho)y -0.1375993E-14 GRAD(Rho)z 0.2048916E-14 Laplacian 0.1304525E+00 (-1/4)Del**2(Rho)) -0.3261313E-01 Diamond 0.2254764E-01 Metallicity 0.1741781E+01 Ellipticity -0.3300971E+01 Gb(Abramov) 0.3120957E-01 Vb(Abramov) -0.2980602E-01 Hb(Abramov) 0.1403556E-02 Ex_ueg -0.7636915E-02 Ec_ueg -0.1469433E-02 Delta_ex -0.8558615E-02 Delta_ec 0.1957558E-02 Delta_et -0.1839280E-01 Pxc 0.5197184E+01 Qxc -0.4372087E+01 3,+1 40 3 +1 0.841050 -1.395779 0.197820 Rho 0.9265192E-02 |GRAD(Rho)| 0.1450111E-16 GRAD(Rho)x -0.1181342E-16 GRAD(Rho)y -0.3497754E-17 GRAD(Rho)z -0.7647932E-17 Laplacian 0.3695512E-01 (-1/4)Del**2(Rho)) -0.9238780E-02 Diamond 0.9436162E-03 Metallicity 0.7621304E+00 Ellipticity -0.1299480E+01 Gb(Abramov) 0.7332712E-02 Vb(Abramov) -0.5426645E-02 Hb(Abramov) 0.1906067E-02 Ex_ueg -0.1437223E-02 Ec_ueg -0.3348400E-03 Delta_ex -0.1658861E-02 Delta_ec 0.4099560E-03 Delta_et -0.2943353E-02 Pxc 0.4292269E+01 Qxc -0.4046436E+01 3,+1 41 3 +1 0.360788 0.358596 1.269706 Rho 0.9506871E-02 |GRAD(Rho)| 0.8699069E-15 GRAD(Rho)x 0.7501758E-15 GRAD(Rho)y -0.6669961E-16 GRAD(Rho)z 0.4353452E-15 Laplacian 0.3255055E-01 (-1/4)Del**2(Rho)) -0.8137638E-02 Diamond 0.7763051E-03 Metallicity 0.9032005E+00 Ellipticity -0.1277114E+01 Gb(Abramov) 0.6650078E-02 Vb(Abramov) -0.5162519E-02 Hb(Abramov) 0.1487560E-02 Ex_ueg -0.1487425E-02 Ec_ueg -0.3457365E-03 Delta_ex -0.1437754E-02 Delta_ec 0.3014956E-03 Delta_et -0.2237323E-02 Pxc 0.4302194E+01 Qxc -0.4768741E+01 3,+1 42 3 +1 0.153000 0.376002 0.551647 Rho 0.9620166E-02 |GRAD(Rho)| 0.4634812E-17 GRAD(Rho)x 0.3622199E-17 GRAD(Rho)y -0.1375945E-17 GRAD(Rho)z 0.2543213E-17 Laplacian 0.3340957E-01 (-1/4)Del**2(Rho)) -0.8352392E-02 Diamond 0.9345733E-03 Metallicity 0.8975251E+00 Ellipticity -0.1464623E+01 Gb(Abramov) 0.6817675E-02 Vb(Abramov) -0.5282958E-02 Hb(Abramov) 0.1534717E-02 Ex_ueg -0.1511107E-02 Ec_ueg -0.3508532E-03 Delta_ex -0.1528833E-02 Delta_ec 0.3958464E-03 Delta_et -0.2842513E-02 Pxc 0.4306949E+01 Qxc -0.3862189E+01 3,+1 43 3 -1 -0.754714 -0.143012 2.970038 Rho 0.1210617E+00 |GRAD(Rho)| 0.5809307E-14 GRAD(Rho)x -0.5444064E-14 GRAD(Rho)y 0.1108382E-14 GRAD(Rho)z -0.1697559E-14 Laplacian 0.4567637E+00 (-1/4)Del**2(Rho)) -0.1141909E+00 Diamond 0.7193315E+00 Metallicity 0.4469575E+01 Ellipticity 0.6660597E-01 Gb(Abramov) 0.1611914E+00 Vb(Abramov) -0.2081920E+00 Hb(Abramov) -0.4700051E-01 Ex_ueg -0.4423107E-01 Ec_ueg -0.6617691E-02 Delta_ex -0.4662095E-01 Delta_ec 0.1229517E-01 Delta_et -0.1584259E+00 Pxc 0.6683762E+01 Qxc -0.3791809E+01 3,-1 44 3 +1 0.920275 -0.483805 0.265959 Rho 0.7633755E-02 |GRAD(Rho)| 0.1173134E-14 GRAD(Rho)x -0.7833749E-15 GRAD(Rho)y 0.2766725E-15 GRAD(Rho)z 0.8282633E-15 Laplacian 0.2903259E-01 (-1/4)Del**2(Rho)) -0.7258147E-02 Diamond 0.4771310E-03 Metallicity 0.7024645E+00 Ellipticity -0.1100782E+01 Gb(Abramov) 0.5688530E-02 Vb(Abramov) -0.4118913E-02 Hb(Abramov) 0.1569617E-02 Ex_ueg -0.1110118E-02 Ec_ueg -0.2619572E-03 Delta_ex -0.1190233E-02 Delta_ec 0.2355607E-03 Delta_et -0.1706557E-02 Pxc 0.4237785E+01 Qxc -0.5052768E+01 3,+1 45 3 +3 0.219681 0.422204 1.767542 Rho 0.8952794E-02 |GRAD(Rho)| 0.7346844E-17 GRAD(Rho)x -0.5822171E-17 GRAD(Rho)y 0.7586721E-18 GRAD(Rho)z -0.4416205E-17 Laplacian 0.3295881E-01 (-1/4)Del**2(Rho)) -0.8239703E-02 Diamond 0.4493897E-03 Metallicity 0.8070602E+00 Ellipticity -0.7472210E+00 Gb(Abramov) 0.6601458E-02 Vb(Abramov) -0.4963213E-02 Hb(Abramov) 0.1638245E-02 Ex_ueg -0.1372977E-02 Ec_ueg -0.3207926E-03 Delta_ex -0.1315135E-02 Delta_ec 0.9602086E-04 Delta_et -0.9580945E-03 Pxc 0.4279952E+01 Qxc -0.1369635E+02 3,+3 46 3 +3 0.820262 -0.719305 -0.003829 Rho 0.7487441E-02 |GRAD(Rho)| 0.1156665E-16 GRAD(Rho)x 0.1046203E-16 GRAD(Rho)y -0.7781255E-18 GRAD(Rho)z -0.4871124E-17 Laplacian 0.2718636E-01 (-1/4)Del**2(Rho)) -0.6796591E-02 Diamond 0.3640228E-03 Metallicity 0.7263585E+00 Ellipticity -0.6910767E+00 Gb(Abramov) 0.5353854E-02 Vb(Abramov) -0.3911118E-02 Hb(Abramov) 0.1442737E-02 Ex_ueg -0.1081840E-02 Ec_ueg -0.2554795E-03 Delta_ex -0.1070205E-02 Delta_ec 0.1518084E-03 Delta_et -0.1195879E-02 Pxc 0.4234546E+01 Qxc -0.7049711E+01 3,+3 47 3 +3 1.007326 -0.215038 0.555660 Rho 0.7449626E-02 |GRAD(Rho)| 0.2221126E-14 GRAD(Rho)x 0.7258730E-15 GRAD(Rho)y 0.1304637E-14 GRAD(Rho)z 0.1644516E-14 Laplacian 0.2732610E-01 (-1/4)Del**2(Rho)) -0.6831524E-02 Diamond 0.3418062E-03 Metallicity 0.7165718E+00 Ellipticity -0.7078470E+00 Gb(Abramov) 0.5370229E-02 Vb(Abramov) -0.3908934E-02 Hb(Abramov) 0.1461295E-02 Ex_ueg -0.1074561E-02 Ec_ueg -0.2538070E-03 Delta_ex -0.1062426E-02 Delta_ec 0.1315996E-03 Delta_et -0.1080447E-02 Pxc 0.4233772E+01 Qxc -0.8073167E+01 3,+3 48 3 -1 0.733000 -0.710551 2.858457 Rho 0.1358307E+00 |GRAD(Rho)| 0.6609602E-13 GRAD(Rho)x -0.7596734E-14 GRAD(Rho)y 0.6463856E-13 GRAD(Rho)z 0.1152518E-13 Laplacian 0.4912277E+00 (-1/4)Del**2(Rho)) -0.1228069E+00 Diamond 0.9000008E+00 Metallicity 0.5034930E+01 Ellipticity 0.4784969E-01 Gb(Abramov) 0.1849254E+00 Vb(Abramov) -0.2470438E+00 Hb(Abramov) -0.6211842E-01 Ex_ueg -0.5156824E-01 Ec_ueg -0.7542740E-02 Delta_ex -0.5167667E-01 Delta_ec 0.1310280E-01 Delta_et -0.1725537E+00 Pxc 0.6836804E+01 Qxc -0.3943941E+01 3,-1 49 3 +1 0.216202 0.679366 2.079397 Rho 0.9342094E-02 |GRAD(Rho)| 0.2742484E-16 GRAD(Rho)x -0.9818715E-17 GRAD(Rho)y 0.2072699E-16 GRAD(Rho)z -0.1503684E-16 Laplacian 0.3549568E-01 (-1/4)Del**2(Rho)) -0.8873920E-02 Diamond 0.8021432E-03 Metallicity 0.8044728E+00 Ellipticity -0.1224191E+01 Gb(Abramov) 0.7105751E-02 Vb(Abramov) -0.5337583E-02 Hb(Abramov) 0.1768169E-02 Ex_ueg -0.1453151E-02 Ec_ueg -0.3383045E-03 Delta_ex -0.1550624E-02 Delta_ec 0.3112602E-03 Delta_et -0.2321885E-02 Pxc 0.4295393E+01 Qxc -0.4981760E+01 3,+1 50 3 -1 0.603666 0.256754 -2.732627 Rho 0.1527816E+00 |GRAD(Rho)| 0.2323603E-14 GRAD(Rho)x -0.1724193E-14 GRAD(Rho)y 0.1537873E-14 GRAD(Rho)z 0.2474590E-15 Laplacian 0.5819631E+00 (-1/4)Del**2(Rho)) -0.1454908E+00 Diamond 0.1209329E+01 Metallicity 0.5170148E+01 Ellipticity 0.9267689E-01 Gb(Abramov) 0.2223620E+00 Vb(Abramov) -0.2992332E+00 Hb(Abramov) -0.7687123E-01 Ex_ueg -0.6032259E-01 Ec_ueg -0.8621817E-02 Delta_ex -0.6281624E-01 Delta_ec 0.1476191E-01 Delta_et -0.1971580E+00 Pxc 0.6996506E+01 Qxc -0.4255291E+01 3,-1 51 3 +1 1.327803 0.036588 -1.709170 Rho 0.3368885E-01 |GRAD(Rho)| 0.5039065E-16 GRAD(Rho)x 0.2676806E-17 GRAD(Rho)y -0.4334013E-16 GRAD(Rho)z -0.2556727E-16 Laplacian 0.1341798E+00 (-1/4)Del**2(Rho)) -0.3354494E-01 Diamond 0.2143385E-01 Metallicity 0.1804692E+01 Ellipticity -0.2324958E+01 Gb(Abramov) 0.3245301E-01 Vb(Abramov) -0.3136107E-01 Hb(Abramov) 0.1091935E-02 Ex_ueg -0.8035876E-02 Ec_ueg -0.1535405E-02 Delta_ex -0.8676442E-02 Delta_ec 0.1620590E-02 Delta_et -0.1534668E-01 Pxc 0.5233718E+01 Qxc -0.5353878E+01 3,+1 52 3 +3 -0.772746 0.538250 -0.146853 Rho 0.5190669E-02 |GRAD(Rho)| 0.7811063E-17 GRAD(Rho)x -0.3111609E-17 GRAD(Rho)y -0.5039045E-17 GRAD(Rho)z -0.5092997E-17 Laplacian 0.1799887E-01 (-1/4)Del**2(Rho)) -0.4499718E-02 Diamond 0.1444330E-03 Metallicity 0.5957627E+00 Ellipticity -0.3910382E+00 Gb(Abramov) 0.3446606E-02 Vb(Abramov) -0.2393494E-02 Hb(Abramov) 0.1053112E-02 Ex_ueg -0.6637677E-03 Ec_ueg -0.1551273E-03 Delta_ex -0.6390636E-03 Delta_ec 0.9841208E-04 Delta_et -0.7290415E-03 Pxc 0.4278859E+01 Qxc -0.6493751E+01 3,+3 53 3 -1 -2.160671 -0.711109 2.836524 Rho 0.2175918E+00 |GRAD(Rho)| 0.2643295E-14 GRAD(Rho)x -0.1275726E-14 GRAD(Rho)y -0.2181794E-14 GRAD(Rho)z 0.7741475E-15 Laplacian 0.8235030E+00 (-1/4)Del**2(Rho)) -0.2058757E+00 Diamond 0.2582620E+01 Metallicity 0.6586967E+01 Ellipticity 0.1576076E-01 Gb(Abramov) 0.3632666E+00 Vb(Abramov) -0.5206575E+00 Hb(Abramov) -0.1573909E+00 Ex_ueg -0.9665887E-01 Ec_ueg -0.1290387E-01 Delta_ex -0.9695938E-01 Delta_ec 0.1865253E-01 Delta_et -0.2569388E+00 Pxc 0.7490689E+01 Qxc -0.5198190E+01 3,-1 54 3 -1 -1.131160 -0.932753 -1.126785 Rho 0.1367397E+00 |GRAD(Rho)| 0.4510711E-15 GRAD(Rho)x -0.1406579E-15 GRAD(Rho)y 0.3900711E-15 GRAD(Rho)z -0.1775529E-15 Laplacian 0.6078582E+00 (-1/4)Del**2(Rho)) -0.1519646E+00 Diamond 0.1269569E+01 Metallicity 0.4114356E+01 Ellipticity 0.2093310E-01 Gb(Abramov) 0.2055157E+00 Vb(Abramov) -0.2590669E+00 Hb(Abramov) -0.5355119E-01 Ex_ueg -0.5202888E-01 Ec_ueg -0.7600145E-02 Delta_ex -0.6570488E-01 Delta_ec 0.1914419E-01 Delta_et -0.2581809E+00 Pxc 0.6845775E+01 Qxc -0.3432105E+01 3,-1 55 3 -1 -1.071655 -0.479561 1.765343 Rho 0.7186805E-01 |GRAD(Rho)| 0.2244414E-15 GRAD(Rho)x 0.7747387E-16 GRAD(Rho)y -0.1688526E-15 GRAD(Rho)z -0.1259386E-15 Laplacian 0.2823549E+00 (-1/4)Del**2(Rho)) -0.7058872E-01 Diamond 0.2329311E+00 Metallicity 0.3031872E+01 Ellipticity 0.1757016E-01 Gb(Abramov) 0.8272848E-01 Vb(Abramov) -0.9486824E-01 Hb(Abramov) -0.1213976E-01 Ex_ueg -0.2206816E-01 Ec_ueg -0.3655264E-02 Delta_ex -0.2545592E-01 Delta_ec 0.8319857E-02 Delta_et -0.9611850E-01 Pxc 0.6037365E+01 Qxc -0.3059658E+01 3,-1 56 3 -1 -0.635288 1.663663 -1.963879 Rho 0.1051419E+00 |GRAD(Rho)| 0.3533173E-13 GRAD(Rho)x 0.4099917E-14 GRAD(Rho)y 0.8122951E-14 GRAD(Rho)z 0.3414000E-13 Laplacian 0.4032363E+00 (-1/4)Del**2(Rho)) -0.1008091E+00 Diamond 0.5325573E+00 Metallicity 0.4002641E+01 Ellipticity 0.4263336E-01 Gb(Abramov) 0.1344565E+00 Vb(Abramov) -0.1681039E+00 Hb(Abramov) -0.3364740E-01 Ex_ueg -0.3665103E-01 Ec_ueg -0.5637569E-02 Delta_ex -0.3975609E-01 Delta_ec 0.1111352E-01 Delta_et -0.1394036E+00 Pxc 0.6501211E+01 Qxc -0.3577272E+01 3,-1 57 3 +1 -0.240825 1.731230 -0.331854 Rho 0.1155312E-01 |GRAD(Rho)| 0.1352183E-16 GRAD(Rho)x -0.8213566E-17 GRAD(Rho)y 0.1072488E-16 GRAD(Rho)z -0.5951068E-18 Laplacian 0.4212552E-01 (-1/4)Del**2(Rho)) -0.1053138E-01 Diamond 0.1329347E-02 Metallicity 0.9658281E+00 Ellipticity -0.1372324E+01 Gb(Abramov) 0.8716170E-02 Vb(Abramov) -0.6900961E-02 Hb(Abramov) 0.1815209E-02 Ex_ueg -0.1928934E-02 Ec_ueg -0.4389788E-03 Delta_ex -0.1967060E-02 Delta_ec 0.3986000E-03 Delta_et -0.3077302E-02 Pxc 0.4394138E+01 Qxc -0.4934923E+01 3,+1 58 3 -1 0.533638 0.917289 -1.624872 Rho 0.8340194E-01 |GRAD(Rho)| 0.2103538E-15 GRAD(Rho)x 0.1294470E-15 GRAD(Rho)y -0.2323623E-17 GRAD(Rho)z 0.1657915E-15 Laplacian 0.3397074E+00 (-1/4)Del**2(Rho)) -0.8492685E-01 Diamond 0.3370343E+00 Metallicity 0.3229498E+01 Ellipticity 0.3406501E-01 Gb(Abramov) 0.1023298E+00 Vb(Abramov) -0.1197327E+00 Hb(Abramov) -0.1740290E-01 Ex_ueg -0.2691245E-01 Ec_ueg -0.4331103E-02 Delta_ex -0.3170263E-01 Delta_ec 0.9761202E-02 Delta_et -0.1166589E+00 Pxc 0.6213764E+01 Qxc -0.3247821E+01 3,-1 59 3 -1 0.041557 1.775285 0.999872 Rho 0.1597595E+00 |GRAD(Rho)| 0.5414178E-15 GRAD(Rho)x -0.4617522E-15 GRAD(Rho)y 0.6020551E-17 GRAD(Rho)z 0.2826339E-15 Laplacian 0.6640662E+00 (-1/4)Del**2(Rho)) -0.1660165E+00 Diamond 0.1683280E+01 Metallicity 0.4881047E+01 Ellipticity 0.3621960E-01 Gb(Abramov) 0.2457335E+00 Vb(Abramov) -0.3254504E+00 Hb(Abramov) -0.7971691E-01 Ex_ueg -0.6402369E-01 Ec_ueg -0.9071162E-02 Delta_ex -0.7455486E-01 Delta_ec 0.2037353E-01 Delta_et -0.2830750E+00 Pxc 0.7057937E+01 Qxc -0.3659399E+01 3,-1 60 3 -1 0.995944 1.313956 -0.038399 Rho 0.1512710E+00 |GRAD(Rho)| 0.1340039E-12 GRAD(Rho)x -0.8420025E-14 GRAD(Rho)y 0.6847021E-13 GRAD(Rho)z 0.1148824E-12 Laplacian 0.6517599E+00 (-1/4)Del**2(Rho)) -0.1629400E+00 Diamond 0.1551899E+01 Metallicity 0.4540655E+01 Ellipticity 0.4620856E-01 Gb(Abramov) 0.2319357E+00 Vb(Abramov) -0.3009314E+00 Hb(Abramov) -0.6899570E-01 Ex_ueg -0.5952866E-01 Ec_ueg -0.8524928E-02 Delta_ex -0.7228214E-01 Delta_ec 0.2032966E-01 Delta_et -0.2798821E+00 Pxc 0.6982893E+01 Qxc -0.3555501E+01 3,-1 61 3 +1 1.723995 0.102696 0.506589 Rho 0.1005120E-01 |GRAD(Rho)| 0.1731272E-12 GRAD(Rho)x 0.2363942E-13 GRAD(Rho)y 0.1064293E-12 GRAD(Rho)z -0.1344879E-12 Laplacian 0.4127977E-01 (-1/4)Del**2(Rho)) -0.1031994E-01 Diamond 0.1162356E-02 Metallicity 0.7814587E+00 Ellipticity -0.1289167E+01 Gb(Abramov) 0.8224063E-02 Vb(Abramov) -0.6128184E-02 Hb(Abramov) 0.2095879E-02 Ex_ueg -0.1602049E-02 Ec_ueg -0.3703701E-03 Delta_ex -0.1887540E-02 Delta_ec 0.4474088E-03 Delta_et -0.3285102E-02 Pxc 0.4325536E+01 Qxc -0.4218826E+01 3,+1 62 3 -1 0.552352 1.790070 -2.768461 Rho 0.1206236E+00 |GRAD(Rho)| 0.1507191E-15 GRAD(Rho)x 0.1247578E-15 GRAD(Rho)y 0.4630221E-16 GRAD(Rho)z 0.7076621E-16 Laplacian 0.4475947E+00 (-1/4)Del**2(Rho)) -0.1118987E+00 Diamond 0.7111908E+00 Metallicity 0.4533659E+01 Ellipticity 0.1397897E+00 Gb(Abramov) 0.1591509E+00 Vb(Abramov) -0.2064031E+00 Hb(Abramov) -0.4725219E-01 Ex_ueg -0.4401779E-01 Ec_ueg -0.6590478E-02 Delta_ex -0.4577038E-01 Delta_ec 0.1228128E-01 Delta_et -0.1585135E+00 Pxc 0.6678999E+01 Qxc -0.3726842E+01 3,-1 63 3 -1 1.173050 2.620916 0.633851 Rho 0.2213334E+00 |GRAD(Rho)| 0.4434449E-14 GRAD(Rho)x -0.1843481E-14 GRAD(Rho)y -0.4032883E-14 GRAD(Rho)z -0.4208155E-16 Laplacian 0.8864613E+00 (-1/4)Del**2(Rho)) -0.2216153E+00 Diamond 0.3287367E+01 Metallicity 0.6295522E+01 Ellipticity 0.3484252E-02 Gb(Abramov) 0.3802742E+00 Vb(Abramov) -0.5389332E+00 Hb(Abramov) -0.1586589E+00 Ex_ueg -0.9888136E-01 Ec_ueg -0.1315830E-01 Delta_ex -0.1075000E+00 Delta_ec 0.2474222E-01 Delta_et -0.3601600E+00 Pxc 0.7514752E+01 Qxc -0.4344800E+01 3,-1 64 3 -1 -1.605664 1.816050 0.554370 Rho 0.6109320E-01 |GRAD(Rho)| 0.1033201E-15 GRAD(Rho)x -0.9376401E-16 GRAD(Rho)y 0.1666019E-16 GRAD(Rho)z -0.4007228E-16 Laplacian 0.2371089E+00 (-1/4)Del**2(Rho)) -0.5927723E-01 Diamond 0.1553838E+00 Metallicity 0.2754144E+01 Ellipticity 0.1836095E-01 Gb(Abramov) 0.6672783E-01 Vb(Abramov) -0.7417843E-01 Hb(Abramov) -0.7450599E-02 Ex_ueg -0.1777088E-01 Ec_ueg -0.3036665E-02 Delta_ex -0.2045368E-01 Delta_ec 0.6909764E-02 Delta_et -0.7664023E-01 Pxc 0.5852104E+01 Qxc -0.2960112E+01 3,-1 65 3 -1 1.690795 -0.047462 -1.023830 Rho 0.6109723E-01 |GRAD(Rho)| 0.2620148E-12 GRAD(Rho)x 0.3037386E-13 GRAD(Rho)y 0.9151546E-13 GRAD(Rho)z 0.2436270E-12 Laplacian 0.2414214E+00 (-1/4)Del**2(Rho)) -0.6035536E-01 Diamond 0.1606446E+00 Metallicity 0.2705244E+01 Ellipticity 0.1704507E-01 Gb(Abramov) 0.6744958E-01 Vb(Abramov) -0.7454379E-01 Hb(Abramov) -0.7094214E-02 Ex_ueg -0.1777244E-01 Ec_ueg -0.3036894E-02 Delta_ex -0.2090590E-01 Delta_ec 0.7178013E-02 Delta_et -0.7968613E-01 Pxc 0.5852177E+01 Qxc -0.2912491E+01 3,-1 66 3 -1 -3.218309 1.681869 -0.778811 Rho 0.2144349E+00 |GRAD(Rho)| 0.4474736E-15 GRAD(Rho)x -0.3759471E-15 GRAD(Rho)y -0.7707322E-16 GRAD(Rho)z -0.2301219E-15 Laplacian 0.8182055E+00 (-1/4)Del**2(Rho)) -0.2045514E+00 Diamond 0.2513119E+01 Metallicity 0.6470086E+01 Ellipticity 0.1336282E-01 Gb(Abramov) 0.3569451E+00 Vb(Abramov) -0.5093388E+00 Hb(Abramov) -0.1523937E+00 Ex_ueg -0.9479362E-01 Ec_ueg -0.1268980E-01 Delta_ex -0.9592230E-01 Delta_ec 0.1851909E-01 Delta_et -0.2545323E+00 Pxc 0.7470062E+01 Qxc -0.5179644E+01 3,-1 67 3 -1 -0.216662 -1.969494 -0.863094 Rho 0.2034973E+00 |GRAD(Rho)| 0.2637119E-15 GRAD(Rho)x -0.8945091E-17 GRAD(Rho)y -0.3722180E-16 GRAD(Rho)z -0.2609185E-15 Laplacian 0.8250948E+00 (-1/4)Del**2(Rho)) -0.2062737E+00 Diamond 0.2808054E+01 Metallicity 0.5879951E+01 Ellipticity 0.4407594E-01 Gb(Abramov) 0.3396623E+00 Vb(Abramov) -0.4730510E+00 Hb(Abramov) -0.1333886E+00 Ex_ueg -0.8840223E-01 Ec_ueg -0.1195240E-01 Delta_ex -0.9827697E-01 Delta_ec 0.2402404E-01 Delta_et -0.3472856E+00 Pxc 0.7396193E+01 Qxc -0.4090776E+01 3,-1 68 3 -1 1.661290 -0.027339 2.064627 Rho 0.6359926E-01 |GRAD(Rho)| 0.1005727E-15 GRAD(Rho)x -0.1325458E-16 GRAD(Rho)y 0.9951960E-16 GRAD(Rho)z -0.5919066E-17 Laplacian 0.2503047E+00 (-1/4)Del**2(Rho)) -0.6257618E-01 Diamond 0.1748274E+00 Metallicity 0.2789743E+01 Ellipticity 0.2583148E-01 Gb(Abramov) 0.7081269E-01 Vb(Abramov) -0.7904921E-01 Hb(Abramov) -0.8236516E-02 Ex_ueg -0.1874942E-01 Ec_ueg -0.3179341E-02 Delta_ex -0.2186542E-01 Delta_ec 0.7380122E-02 Delta_et -0.8272911E-01 Pxc 0.5897265E+01 Qxc -0.2962745E+01 3,-1 69 3 -1 0.476505 -1.055276 1.643620 Rho 0.5075116E-01 |GRAD(Rho)| 0.7182756E-16 GRAD(Rho)x 0.4807293E-16 GRAD(Rho)y -0.4753687E-16 GRAD(Rho)z -0.2425775E-16 Laplacian 0.2008360E+00 (-1/4)Del**2(Rho)) -0.5020900E-01 Diamond 0.1046686E+00 Metallicity 0.2386977E+01 Ellipticity 0.2036455E-01 Gb(Abramov) 0.5344729E-01 Vb(Abramov) -0.5668558E-01 Hb(Abramov) -0.3238291E-02 Ex_ueg -0.1387756E-01 Ec_ueg -0.2456437E-02 Delta_ex -0.1662625E-01 Delta_ec 0.6041866E-02 Delta_et -0.6397589E-01 Pxc 0.5649466E+01 Qxc -0.2751840E+01 3,-1 70 3 -1 -1.778329 2.097516 -0.856589 Rho 0.1501939E+00 |GRAD(Rho)| 0.8657837E-15 GRAD(Rho)x 0.6808790E-15 GRAD(Rho)y 0.1380528E-15 GRAD(Rho)z -0.5166494E-15 Laplacian 0.5567041E+00 (-1/4)Del**2(Rho)) -0.1391760E+00 Diamond 0.1134913E+01 Metallicity 0.5253022E+01 Ellipticity 0.3391807E-01 Gb(Abramov) 0.2146331E+00 Vb(Abramov) -0.2900902E+00 Hb(Abramov) -0.7545711E-01 Ex_ueg -0.5896416E-01 Ec_ueg -0.8455927E-02 Delta_ex -0.5985349E-01 Delta_ec 0.1420912E-01 Delta_et -0.1893905E+00 Pxc 0.6973115E+01 Qxc -0.4212330E+01 3,-1 71 3 -1 1.394968 1.398622 1.309961 Rho 0.1975897E+00 |GRAD(Rho)| 0.1647101E-13 GRAD(Rho)x -0.1623394E-13 GRAD(Rho)y 0.2760315E-14 GRAD(Rho)z 0.3660207E-15 Laplacian 0.8111301E+00 (-1/4)Del**2(Rho)) -0.2027825E+00 Diamond 0.2653945E+01 Metallicity 0.5694601E+01 Ellipticity 0.5322283E-01 Gb(Abramov) 0.3276493E+00 Vb(Abramov) -0.4525160E+00 Hb(Abramov) -0.1248668E+00 Ex_ueg -0.8499713E-01 Ec_ueg -0.1155688E-01 Delta_ex -0.9584673E-01 Delta_ec 0.2365895E-01 Delta_et -0.3401843E+00 Pxc 0.7354676E+01 Qxc -0.4051182E+01 3,-1 72 3 -1 2.715950 -1.758083 -1.695497 Rho 0.2157429E+00 |GRAD(Rho)| 0.3027702E-14 GRAD(Rho)x 0.1837641E-14 GRAD(Rho)y -0.2136312E-14 GRAD(Rho)z 0.1107350E-14 Laplacian 0.8159895E+00 (-1/4)Del**2(Rho)) -0.2039974E+00 Diamond 0.2527491E+01 Metallicity 0.6553743E+01 Ellipticity 0.2024105E-01 Gb(Abramov) 0.3588227E+00 Vb(Abramov) -0.5136480E+00 Hb(Abramov) -0.1548253E+00 Ex_ueg -0.9556534E-01 Ec_ueg -0.1277843E-01 Delta_ex -0.9582991E-01 Delta_ec 0.1846759E-01 Delta_et -0.2540334E+00 Pxc 0.7478645E+01 Qxc -0.5189086E+01 3,-1 73 3 -1 1.351239 -1.645297 -1.234939 Rho 0.5541486E-01 |GRAD(Rho)| 0.8707236E-14 GRAD(Rho)x 0.7700044E-14 GRAD(Rho)y 0.4053285E-14 GRAD(Rho)z -0.3100890E-15 Laplacian 0.2154689E+00 (-1/4)Del**2(Rho)) -0.5386722E-01 Diamond 0.1254790E+00 Metallicity 0.2575960E+01 Ellipticity 0.2513912E-01 Gb(Abramov) 0.5903811E-01 Vb(Abramov) -0.6420900E-01 Hb(Abramov) -0.5170890E-02 Ex_ueg -0.1560343E-01 Ec_ueg -0.2716303E-02 Delta_ex -0.1819764E-01 Delta_ec 0.6406041E-02 Delta_et -0.6936960E-01 Pxc 0.5744362E+01 Qxc -0.2840700E+01 3,-1 74 3 -1 -0.707629 -1.284812 0.270937 Rho 0.1655792E+00 |GRAD(Rho)| 0.5872133E-15 GRAD(Rho)x -0.1298035E-15 GRAD(Rho)y -0.9400096E-16 GRAD(Rho)z -0.5649197E-15 Laplacian 0.7122561E+00 (-1/4)Del**2(Rho)) -0.1780640E+00 Diamond 0.1871140E+01 Metallicity 0.4830441E+01 Ellipticity 0.6124719E-01 Gb(Abramov) 0.2620640E+00 Vb(Abramov) -0.3460639E+00 Hb(Abramov) -0.8399996E-01 Ex_ueg -0.6715210E-01 Ec_ueg -0.9448158E-02 Delta_ex -0.8052964E-01 Delta_ec 0.2146003E-01 Delta_et -0.2995641E+00 Pxc 0.7107428E+01 Qxc -0.3752542E+01 3,-1 75 3 -1 -0.727357 0.312150 -2.099679 Rho 0.1252965E+00 |GRAD(Rho)| 0.1393978E-12 GRAD(Rho)x 0.4347466E-13 GRAD(Rho)y 0.1296351E-12 GRAD(Rho)z -0.2713763E-13 Laplacian 0.4905962E+00 (-1/4)Del**2(Rho)) -0.1226491E+00 Diamond 0.7967694E+00 Metallicity 0.4406773E+01 Ellipticity 0.6297014E-02 Gb(Abramov) 0.1718471E+00 Vb(Abramov) -0.2210452E+00 Hb(Abramov) -0.4919807E-01 Ex_ueg -0.4630598E-01 Ec_ueg -0.6881440E-02 Delta_ex -0.5038025E-01 Delta_ec 0.1290889E-01 Delta_et -0.1669860E+00 Pxc 0.6729112E+01 Qxc -0.3902756E+01 3,-1 76 3 -1 -1.206536 0.920599 1.896590 Rho 0.5619976E-01 |GRAD(Rho)| 0.1346367E-15 GRAD(Rho)x 0.6222431E-16 GRAD(Rho)y 0.1016528E-15 GRAD(Rho)z -0.6262496E-16 Laplacian 0.2137849E+00 (-1/4)Del**2(Rho)) -0.5344622E-01 Diamond 0.1267223E+00 Metallicity 0.2657828E+01 Ellipticity 0.6102167E-02 Gb(Abramov) 0.5930597E-01 Vb(Abramov) -0.6516571E-01 Hb(Abramov) -0.5859741E-02 Ex_ueg -0.1589880E-01 Ec_ueg -0.2760335E-02 Delta_ex -0.1811338E-01 Delta_ec 0.6343467E-02 Delta_et -0.6893541E-01 Pxc 0.5759736E+01 Qxc -0.2855438E+01 3,-1 77 3 -1 2.356434 -1.149842 -0.326233 Rho 0.1438284E+00 |GRAD(Rho)| 0.1252823E-15 GRAD(Rho)x 0.1066626E-17 GRAD(Rho)y 0.3621913E-17 GRAD(Rho)z -0.1252254E-15 Laplacian 0.5742260E+00 (-1/4)Del**2(Rho)) -0.1435565E+00 Diamond 0.1101451E+01 Metallicity 0.4738105E+01 Ellipticity 0.3226242E-01 Gb(Abramov) 0.2090686E+00 Vb(Abramov) -0.2745807E+00 Hb(Abramov) -0.6551212E-01 Ex_ueg -0.5565590E-01 Ec_ueg -0.8049620E-02 Delta_ex -0.6098246E-01 Delta_ec 0.1462824E-01 Delta_et -0.1933649E+00 Pxc 0.6914103E+01 Qxc -0.4168817E+01 3,-1 78 3 -1 1.948995 -1.230551 1.385464 Rho 0.1154579E+00 |GRAD(Rho)| 0.5249617E-13 GRAD(Rho)x -0.1751646E-13 GRAD(Rho)y -0.3864301E-14 GRAD(Rho)z 0.4933649E-13 Laplacian 0.4667924E+00 (-1/4)Del**2(Rho)) -0.1166981E+00 Diamond 0.6901980E+00 Metallicity 0.4041371E+01 Ellipticity 0.1332975E-01 Gb(Abramov) 0.1564021E+00 Vb(Abramov) -0.1961061E+00 Hb(Abramov) -0.3970402E-01 Ex_ueg -0.4152247E-01 Ec_ueg -0.6270595E-02 Delta_ex -0.4705179E-01 Delta_ec 0.1259809E-01 Delta_et -0.1608048E+00 Pxc 0.6621775E+01 Qxc -0.3734835E+01 3,-1 79 3 -1 2.209618 -1.105480 2.906274 Rho 0.2171023E+00 |GRAD(Rho)| 0.2270382E-12 GRAD(Rho)x -0.1783297E-12 GRAD(Rho)y -0.1361810E-13 GRAD(Rho)z -0.1398549E-12 Laplacian 0.8119580E+00 (-1/4)Del**2(Rho)) -0.2029895E+00 Diamond 0.2542088E+01 Metallicity 0.6655597E+01 Ellipticity 0.1937801E-01 Gb(Abramov) 0.3604957E+00 Vb(Abramov) -0.5180019E+00 Hb(Abramov) -0.1575062E+00 Ex_ueg -0.9636907E-01 Ec_ueg -0.1287064E-01 Delta_ex -0.9556007E-01 Delta_ec 0.1843064E-01 Delta_et -0.2539575E+00 Pxc 0.7487511E+01 Qxc -0.5184848E+01 3,-1 80 3 -1 1.736120 -0.662660 -2.143192 Rho 0.1031345E+00 |GRAD(Rho)| 0.1394231E-11 GRAD(Rho)x -0.9985024E-12 GRAD(Rho)y 0.7834204E-12 GRAD(Rho)z -0.5771700E-12 Laplacian 0.3765438E+00 (-1/4)Del**2(Rho)) -0.9413596E-01 Diamond 0.4924071E+00 Metallicity 0.4150857E+01 Ellipticity 0.2368044E-01 Gb(Abramov) 0.1278815E+00 Vb(Abramov) -0.1616270E+00 Hb(Abramov) -0.3374550E-01 Ex_ueg -0.3572102E-01 Ec_ueg -0.5515319E-02 Delta_ex -0.3706434E-01 Delta_ec 0.1061387E-01 Delta_et -0.1328873E+00 Pxc 0.6476692E+01 Qxc -0.3492065E+01 3,-1 81 3 -1 -2.783371 2.710023 0.176182 Rho 0.2206946E+00 |GRAD(Rho)| 0.2912915E-15 GRAD(Rho)x 0.9584347E-16 GRAD(Rho)y 0.2749537E-15 GRAD(Rho)z 0.8077306E-17 Laplacian 0.7762219E+00 (-1/4)Del**2(Rho)) -0.1940555E+00 Diamond 0.2513921E+01 Metallicity 0.7155063E+01 Ellipticity 0.5051177E-02 Gb(Abramov) 0.3607835E+00 Vb(Abramov) -0.5275116E+00 Hb(Abramov) -0.1667280E+00 Ex_ueg -0.9850101E-01 Ec_ueg -0.1311480E-01 Delta_ex -0.9195256E-01 Delta_ec 0.1791219E-01 Delta_et -0.2485337E+00 Pxc 0.7510673E+01 Qxc -0.5133518E+01 3,-1 82 3 -1 1.239873 -2.062450 2.400464 Rho 0.2154788E+00 |GRAD(Rho)| 0.1002920E-14 GRAD(Rho)x 0.1569789E-15 GRAD(Rho)y 0.9788177E-15 GRAD(Rho)z -0.1520594E-15 Laplacian 0.8225400E+00 (-1/4)Del**2(Rho)) -0.2056350E+00 Diamond 0.2537976E+01 Metallicity 0.6488293E+01 Ellipticity 0.1578802E-01 Gb(Abramov) 0.3594600E+00 Vb(Abramov) -0.5132851E+00 Hb(Abramov) -0.1538250E+00 Ex_ueg -0.9540940E-01 Ec_ueg -0.1276053E-01 Delta_ex -0.9653144E-01 Delta_ec 0.1855586E-01 Delta_et -0.2549723E+00 Pxc 0.7476916E+01 Qxc -0.5202207E+01 3,-1 83 3 -1 3.058339 -0.379594 -1.434293 Rho 0.2174280E+00 |GRAD(Rho)| 0.4351005E-13 GRAD(Rho)x -0.3182296E-14 GRAD(Rho)y 0.4128436E-13 GRAD(Rho)z 0.1336411E-13 Laplacian 0.8192679E+00 (-1/4)Del**2(Rho)) -0.2048170E+00 Diamond 0.2562805E+01 Metallicity 0.6612713E+01 Ellipticity 0.1583394E-01 Gb(Abramov) 0.3622773E+00 Vb(Abramov) -0.5197377E+00 Hb(Abramov) -0.1574603E+00 Ex_ueg -0.9656188E-01 Ec_ueg -0.1289275E-01 Delta_ex -0.9641643E-01 Delta_ec 0.1851495E-01 Delta_et -0.2548547E+00 Pxc 0.7489627E+01 Qxc -0.5207489E+01 3,-1 84 3 -1 -1.572767 -2.189885 -0.498653 Rho 0.2228954E+00 |GRAD(Rho)| 0.1382312E-11 GRAD(Rho)x 0.1024782E-11 GRAD(Rho)y 0.9235181E-12 GRAD(Rho)z -0.8786851E-13 Laplacian 0.8933108E+00 (-1/4)Del**2(Rho)) -0.2233277E+00 Diamond 0.3338167E+01 Metallicity 0.6320903E+01 Ellipticity 0.5179394E-02 Gb(Abramov) 0.3841572E+00 Vb(Abramov) -0.5449868E+00 Hb(Abramov) -0.1608296E+00 Ex_ueg -0.9981287E-01 Ec_ueg -0.1326474E-01 Delta_ex -0.1085046E+00 Delta_ec 0.2485966E-01 Delta_et -0.3620954E+00 Pxc 0.7524675E+01 Qxc -0.4364686E+01 3,-1 85 3 -1 0.948815 2.814877 -3.590420 Rho 0.3401877E+00 |GRAD(Rho)| 0.5737948E-15 GRAD(Rho)x 0.2786059E-15 GRAD(Rho)y -0.2432446E-15 GRAD(Rho)z 0.4386928E-15 Laplacian -0.1696657E+01 (-1/4)Del**2(Rho)) 0.4241643E+00 Diamond 0.6264649E+01 Metallicity -0.6733126E+01 Ellipticity 0.4456338E-02 Gb(Abramov) 0.1932158E+00 Vb(Abramov) -0.8105958E+00 Hb(Abramov) -0.6173801E+00 Ex_ueg -0.1753920E+00 Ec_ueg -0.2164104E-01 Delta_ex 0.1734463E+00 Delta_ec 0.5850917E-01 Delta_et -0.1426739E+01 Pxc 0.8104605E+01 Qxc 0.2964430E+01 3,-1 86 3 -1 -1.943109 0.708046 3.192773 Rho 0.2150412E+00 |GRAD(Rho)| 0.5972083E-13 GRAD(Rho)x 0.1387378E-13 GRAD(Rho)y -0.4288648E-13 GRAD(Rho)z -0.3917710E-13 Laplacian 0.8208511E+00 (-1/4)Del**2(Rho)) -0.2052128E+00 Diamond 0.2534669E+01 Metallicity 0.6479648E+01 Ellipticity 0.2288212E-01 Gb(Abramov) 0.3584263E+00 Vb(Abramov) -0.5116398E+00 Hb(Abramov) -0.1532135E+00 Ex_ueg -0.9515111E-01 Ec_ueg -0.1273087E-01 Delta_ex -0.9633250E-01 Delta_ec 0.1861746E-01 Delta_et -0.2561333E+00 Pxc 0.7474046E+01 Qxc -0.5174309E+01 3,-1 87 3 -1 -0.486846 1.062160 -3.395304 Rho 0.2208222E+00 |GRAD(Rho)| 0.1170503E-14 GRAD(Rho)x -0.3222791E-15 GRAD(Rho)y 0.6188084E-16 GRAD(Rho)z -0.1123559E-14 Laplacian 0.8799521E+00 (-1/4)Del**2(Rho)) -0.2199880E+00 Diamond 0.2779769E+01 Metallicity 0.6317696E+01 Ellipticity 0.7220534E-03 Gb(Abramov) 0.3782949E+00 Vb(Abramov) -0.5366018E+00 Hb(Abramov) -0.1583069E+00 Ex_ueg -0.9857696E-01 Ec_ueg -0.1312349E-01 Delta_ex -0.1038274E+00 Delta_ec 0.1953707E-01 Delta_et -0.2681098E+00 Pxc 0.7511489E+01 Qxc -0.5314379E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 50 56 62 87 58 75 80 77 83 72 65 73 78 48 82 79 68 69 43 33 86 53 76 55 35 70 81 66 64 85 59 71 60 38 63 54 84 74 67 1 1 1 1 1 1 2 3 3 3 3 3 4 5 5 5 5 5 6 7 7 7 7 7 8 9 9 9 9 15 21 22 23 23 24 26 27 28 28 2 10 15 16 23 26 3 4 13 14 23 30 5 6 11 12 22 29 7 8 19 20 21 29 9 10 17 18 21 31 25 25 25 29 25 28 28 29 30 1.896945 2.044866 2.000527 1.746531 2.143291 1.974002 2.058494 1.907149 1.754420 1.757418 2.272082 2.312533 1.993665 1.946349 1.757723 1.754880 2.253971 2.347125 1.989095 1.982778 1.758341 1.753766 2.312724 2.203483 1.949268 1.902053 1.749901 1.759272 2.274949 0.978138 1.780816 1.701790 1.795567 3.000434 1.661597 1.829229 1.659009 1.762227 1.692524 1.897507 2.045497 2.001370 1.746609 2.143719 1.974693 2.058989 1.907786 1.754443 1.757454 2.272487 2.313841 1.994366 1.946962 1.757758 1.754920 2.255097 2.347611 1.989952 1.983645 1.758399 1.753797 2.313572 2.204081 1.949916 1.902777 1.749954 1.759317 2.275590 0.978280 1.780932 1.701936 1.795634 3.002229 1.661636 1.829517 1.659071 1.762311 1.692651 23 25 23 21 25 23 25 26 21 23 26 27 23 23 21 25 27 27 27 23 21 21 27 25 23 25 21 23 27 17 21 21 21 33 21 21 21 21 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O V O O V O O H 2.3467 -0.8983 2.1793 -0.9387 2.1645 -0.9382 2.2262 -0.9592 2.1793 -0.9550 -0.7594 -0.7654 -0.7527 -0.7629 -0.7461 -0.7411 -0.7822 -0.7804 -0.7754 -0.7674 -1.0706 -0.9250 -1.1146 -0.8729 1.9178 -1.0026 -0.8623 1.8832 -1.0806 -0.9009 0.2550 1.9624 1.9491 1.9939 1.9378 2.0070 1.9419 1.9936 1.9432 1.9905 1.9450 1.9641 1.9640 1.9651 1.9630 1.8870 1.9669 1.9669 1.9630 1.9632 1.9647 1.9472 1.9613 1.9458 1.9662 1.8977 1.9500 1.9686 1.9011 1.9499 1.9654 0.6322 6.0912 4.9204 6.1157 4.9762 6.1214 4.9688 6.0985 4.9877 6.1265 4.9820 4.7663 4.7719 4.7580 4.7709 4.8278 4.7429 4.7850 4.7887 4.7835 4.7732 5.0992 4.9375 5.1434 4.8838 6.1490 5.0263 4.8704 6.1613 5.1051 4.9090 0.1128 3.5997 0.0288 3.7112 0.0247 3.7071 0.0276 3.6817 0.0284 3.7037 0.0279 0.0290 0.0294 0.0296 0.0291 0.0313 0.0312 0.0302 0.0287 0.0287 0.0295 0.0242 0.0261 0.0254 0.0229 3.0356 0.0263 0.0233 3.0544 0.0256 0.0265 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 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 20 21 22 23 24 25 26 27 28 29 30 31 Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O V O O V O O H 3.179351 -1.159418 3.132880 -1.219209 3.139375 -1.202280 3.137702 -1.223246 3.101378 -1.221450 -1.044823 -1.044746 -1.035616 -1.042733 -0.698574 -0.996666 -1.063763 -1.061989 -1.057968 -1.044608 -1.166271 -1.048029 -1.181007 -0.974867 2.015851 -1.141935 -0.965549 2.009225 -1.162419 -1.023216 0.064620 2.338250 -0.931859 2.356505 -0.951440 2.361824 -0.968409 2.348520 -0.971156 2.322418 -0.950018 -0.842758 -0.833725 -0.826335 -0.834365 -0.855757 -0.772941 -0.849449 -0.867824 -0.857723 -0.834644 -0.941448 -0.902694 -0.863155 -0.871613 1.579004 -0.897365 -0.856444 1.579521 -0.875014 -0.881583 0.351680 2.478278 -0.998382 2.444215 -1.056213 2.454025 -1.033170 2.434946 -1.044552 2.415745 -1.066405 -0.849979 -0.812479 -0.841306 -0.811136 -0.845267 -0.768953 -0.846533 -0.859244 -0.854100 -0.829388 -0.976466 -0.919277 -0.904636 -0.844613 1.602380 -0.965922 -0.820329 1.597306 -0.930065 -0.899098 0.350617 1.95163375 -1.72546216 -8.91520941 9.28800586 -16.11490481 22.32338691 10.58738510 12.53240856 -1.28912765 3.58249624 -176.1453 245.4115 -86.4348 -214.1034 -35.2869 -266.5589 Mar13-2024 06:45:13 Nodes: 1 Procs: 1 Mar13-2024 06:45:13 Nodes: 1 Procs: 1 0 Mar13-2024 06:45:14 Nodes: 1 Procs: 1 Mar13-2024 06:45:14 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar13-2024 06:45:15 Nodes: 1 Procs: 1 Mar13-2024 06:45:15 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar13-2024 06:45:16 Nodes: 1 Procs: 1 Mar13-2024 06:45:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar13-2024 06:45:17 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5 -9.60785899 -9.78387295 -9.78878642 -9.79070112 -9.79271720 -9.79336388 -9.79376817 -9.79401990 -9.79425652 -9.79441700 -9.79478877 -9.79490315 -9.79514724 -9.79523555 -9.79529874 -9.79542707 -9.79546248 -9.79558156 -9.79565526 -9.79574076 -9.79578931 -9.79577966 -9.79576683 -9.79576099 -9.79578091 -9.79580338 -9.79582926 -9.79585852 GEOMETRY CONVERGED