ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 16:31:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.01 0.38 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 Feb09-2023 16:31:41 Nodes: 1 Procs: 1 Feb09-2023 16:31:42 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 16:31:42 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.67 0.03 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 Feb09-2023 16:31:41 Nodes: 1 Procs: 1 Feb09-2023 16:31:42 Nodes: 1 Procs: 1 0 Feb09-2023 16:31:42 Nodes: 1 Procs: 1 Feb09-2023 16:31:43 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 16:31:43 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 0.48 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 Feb09-2023 16:31:41 Nodes: 1 Procs: 1 Feb09-2023 16:31:42 Nodes: 1 Procs: 1 0 Feb09-2023 16:31:42 Nodes: 1 Procs: 1 Feb09-2023 16:31:43 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb09-2023 16:31:43 Nodes: 1 Procs: 1 Feb09-2023 16:31:44 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb09-2023 16:31:45 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.107,3.0608,-.5598;-2.1569,4.3663,-.1481;-1.8299,2.2206,-2.1002;.6584,3.7131,-.8706;2.2878,5.6524,-2.3959;3.5632,4.5685,-.0125;1.2677,6.4736,.0734;-1.0644,1.9635,.769;1.9269,5.1358,-.7888;3.6586,4.7389,.9506;-1.7071,1.2466,-2.1462;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 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.Mo ADF 2019 Feb09-2023 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AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0991,3.0576,-.5571;-2.1372,4.3675,-.1347;-1.8317,2.2303,-2.1;.666,3.7051,-.8756;2.2939,5.6483,-2.3987;3.5589,4.5723,-.0053;1.253,6.4694,.0592;-1.0579,1.9569,.7675;1.9263,5.1341,-.7938;3.6437,4.7427,.9583;-1.7186,1.2559,-2.1488;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 3 3 -2.92777915 0.00080198 0.00100000 T 0.00039819 0.00066667 T 0.00080198 0.00039819 0.02414242 0.01000000 F 0.01136135 0.00666667 F Cartesian 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0895,3.0536,-.553;-2.1131,4.3683,-.113;-1.8366,2.2446,-2.099;.6753,3.6944,-.8823;2.3045,5.6395,-2.4046;3.5524,4.5777,.0061;1.235,6.466,.0379;-1.0468,1.9447,.7639;1.9255,5.1314,-.801;3.6232,4.7501,.9703;-1.7327,1.2697,-2.1544;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 4 4 -2.92777310 0.00182295 0.00100000 F 0.00085947 0.00066667 F 0.00182295 0.00085947 0.00164097 0.01000000 T 0.00076270 0.00666667 T Cartesian 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.089,3.0539,-.5536;-2.1119,4.3697,-.1141;-1.837,2.2446,-2.099;.6764,3.6928,-.8835;2.3039,5.6394,-2.4046;3.5524,4.5786,.0062;1.234,6.4653,.0393;-1.046,1.9449,.7638;1.9249,5.1311,-.8007;3.6233,4.7504,.9707;-1.734,1.2695,-2.1536;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 5 5 -2.92777049 0.00123847 0.00100000 F 0.00060326 0.00066667 T 0.00123847 0.00060326 0.01359840 0.01000000 F 0.00595311 0.00666667 T Cartesian 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0838,3.0533,-.554;-2.0983,4.3748,-.1085;-1.842,2.2509,-2.098;.6843,3.6812,-.8905;2.3062,5.6339,-2.4062;3.5502,4.5849,.0115;1.2238,6.4606,.0353;-1.0395,1.9401,.7608;1.9226,5.1278,-.8019;3.6172,4.7575,.9765;-1.7435,1.275,-2.1541;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 6 6 -2.92774244 0.00075437 0.00100000 T 0.00025472 0.00066667 T 0.00075437 0.00025472 0.10242869 0.01000000 F 0.04688619 0.00666667 F Cartesian 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.044,3.0426,-.5469;-1.9959,4.3896,-.0364;-1.8739,2.3095,-2.089;.7328,3.6146,-.9307;2.341,5.5888,-2.4248;3.5247,4.6233,.0586;1.1509,6.435,-.0305;-.9898,1.8912,.7368;1.9128,5.1066,-.8224;3.5485,4.8072,1.0247;-1.81,1.3316,-2.1685;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 7 7 -2.92749457 0.00529390 0.00100000 F 0.00191017 0.00066667 F 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AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0455,3.0279,-.5448;-1.9882,4.357,.022;-1.9076,2.3376,-2.0873;.7316,3.6095,-.9273;2.3792,5.5436,-2.4297;3.5288,4.6482,.0899;1.1522,6.4424,-.0846;-.9755,1.8442,.7067;1.9267,5.0938,-.8258;3.5456,4.8734,1.0465;-1.8501,1.3624,-2.1947;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 9 9 -2.92784480 0.00155936 0.00100000 F 0.00072999 0.00066667 F 0.00155936 0.00072999 0.01584499 0.01000000 F 0.00592520 0.00666667 T Cartesian 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.053,3.029,-.5479;-2.0002,4.3518,.0222;-1.9136,2.3326,-2.0884;.7249,3.6147,-.9222;2.38,5.5429,-2.4253;3.5366,4.6485,.0902;1.1595,6.4391,-.0822;-.9812,1.8452,.702;1.9318,5.0901,-.8222;3.5614,4.8878,1.0427;-1.849,1.3584,-2.1979;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 10 10 -2.92789994 0.00071727 0.00100000 T 0.00027322 0.00066667 T 0.00071727 0.00027322 0.03665191 0.01000000 F 0.01804595 0.00666667 F Cartesian 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0583,3.0363,-.5494;-2.0192,4.3646,-.0145;-1.8946,2.3117,-2.0909;.7188,3.6258,-.9167;2.3564,5.569,-2.4216;3.5397,4.6324,.0693;1.1696,6.4403,-.048;-.9962,1.8725,.7201;1.9273,5.0991,-.8177;3.5744,4.8517,1.0264;-1.8206,1.3367,-2.1861;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 11 11 CONVERGED -2.92781491 0.00032941 0.00100000 T 0.00011793 0.00066667 T 0.00032941 0.00011793 0.00554727 0.01000000 T 0.00230274 0.00666667 T NOSYM 0 Mo O O O O O O O Mo H H 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 1.00782500 1.00782500 1.000000 298.150000 968.2188 4892.2401 4944.0495 1 NOSYM 298.15 43.089 31.527 28.101 102.716 0.889 0.889 29.822 31.600 2.981 2.981 28.951 34.912 403.73 130.53 561.12 1.087505 -67.002 -53.366 -33.912 119.681 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-0.094 -67.002155 -53.366048 -33.912226 119.680946 126.387767 140.970177 181.968480 194.953246 209.366103 225.712984 229.010905 257.637963 258.965080 315.976789 319.626702 408.005934 654.229922 669.560021 739.187369 741.654549 770.503299 921.392809 922.316623 955.543472 957.240941 3610.864453 3611.889958 597.723344 473.491550 1101.628594 447.697315 521.833696 3206.417955 866.317769 2920.982459 332.042160 738.345069 100.015725 467.331434 351.837430 36.864835 119.346149 283.105879 6291.999064 946.836342 607.704794 122.998649 7767.800575 1557.509287 2070.305259 429.748932 490.247381 623.420108 223.220226 -10.038459 -6.333669 -9.364176 13.430358 16.531613 113.298836 39.514042 142.737304 17.425196 41.772839 5.741198 30.179561 22.838171 2.919749 9.561577 28.952991 1031.803799 158.906808 112.596598 22.865467 1500.205108 359.710846 478.621817 102.930321 117.629058 564.248044 202.090605 -67.002 -53.366 -33.912 57.737 39.491 44.221 -0.075 -0.073 0.054 -0.071 0.037 0.079 -0.007 -0.000 -0.021 10.483 6.538 9.421 0.00197316 0.00101743 0.00188448 15.640825 17.239157 25.464734 1.000000 298.150000 968.2188 4892.2401 4944.0495 1 NOSYM 298.15 43.089 31.527 42.979 117.594 0.889 0.889 31.608 33.385 2.981 2.981 34.886 40.848 303.8758 AuxInfo=1/1/N:1;9;3;6;2;4;5;7;8/rA:11nMoO1OOO1OO1O1MoHH/rB:s1;s1;s1;;;;s1;s4s5s6s7;s6;s3;/rC:-1.0583,3.0363,-.5494;-2.0192,4.3646,-.0145;-1.8946,2.3117,-2.0909;.7188,3.6258,-.9167;2.3564,5.569,-2.4216;3.5397,4.6324,.0693;1.1696,6.4403,-.048;-.9962,1.8725,.7201;1.9273,5.0991,-.8177;3.5744,4.8517,1.0264;-1.8206,1.3367,-2.1861;/R:/0/N:1,9,3,2,8,6,5,7,4/E:(1,2)(3,6)(4,5,7,8)/CRV:4.1,5.1,7.1,8.1 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 -9.396 -9.219 -8.783 -8.593 -8.473 -8.441 -8.197 -8.060 -7.712 -7.710 -3.917 -3.842 -3.379 -3.119 -2.851 -1.799 -1.574 -1.377 -1.097 -0.885 A A A A A A A A A A A A A A A A A A A A 0.00000000015812 0.00005210428907 0.00004152799683 1 2 3 4 5 6 7 8 9 10 11 42 42 8 8 8 8 8 8 8 1 1 -1.058350 3.036284 -0.549411 1.927285 5.099067 -0.817684 -2.019204 4.364614 -0.014497 -1.894628 2.311728 -2.090853 0.718841 3.625850 -0.916653 2.356372 5.569006 -2.421605 3.539705 4.632396 0.069321 1.169598 6.440293 -0.048020 -0.996217 1.872501 0.720064 3.574413 4.851674 1.026388 -1.820611 1.336673 -2.186076 1 3 -3 -1.058350 3.036284 -0.549411 Rho 0.1240649E+06 3,-3 2 3 -3 1.927285 5.099067 -0.817684 Rho 0.1240649E+06 3,-3 3 3 -3 -2.019204 4.364614 -0.014497 Rho 0.3195019E+03 3,-3 4 3 -3 -1.894628 2.311728 -2.090853 Rho 0.3188057E+03 3,-3 5 3 -3 0.718841 3.625850 -0.916653 Rho 0.3189241E+03 3,-3 6 3 -3 2.356372 5.569006 -2.421605 Rho 0.3194968E+03 3,-3 7 3 -3 3.539705 4.632396 0.069321 Rho 0.3188034E+03 3,-3 8 3 -3 1.169598 6.440293 -0.048020 Rho 0.3195115E+03 3,-3 9 3 -3 -0.996217 1.872501 0.720064 Rho 0.3195053E+03 3,-3 10 3 -3 3.574413 4.851674 1.026388 Rho 0.4552785E+00 3,-3 11 3 -3 -1.820611 1.336673 -2.186076 Rho 0.4553669E+00 3,-3 12 3 -1 -1.492218 2.627567 -1.351892 Rho 0.1512258E+00 |GRAD(Rho)| 0.2469485E-15 GRAD(Rho)x 0.9715807E-16 GRAD(Rho)y 0.1073767E-15 GRAD(Rho)z 0.2000353E-15 Laplacian 0.5709586E+00 (-1/4)Del**2(Rho)) -0.1427396E+00 Diamond 0.1181502E+01 Metallicity 0.5180660E+01 Ellipticity 0.1109361E+00 Gb(Abramov) 0.2184074E+00 Vb(Abramov) -0.2940751E+00 Hb(Abramov) -0.7566771E-01 Ex_ueg -0.5950493E-01 Ec_ueg -0.8522030E-02 Delta_ex -0.6156740E-01 Delta_ec 0.1468751E-01 Delta_et -0.1962776E+00 Pxc 0.6982483E+01 Qxc -0.4191820E+01 3,-1 13 3 -1 -1.026005 2.413825 0.132478 Rho 0.2361253E+00 |GRAD(Rho)| 0.2276215E-15 GRAD(Rho)x 0.2614960E-16 GRAD(Rho)y 0.4298862E-16 GRAD(Rho)z -0.2219904E-15 Laplacian 0.8327051E+00 (-1/4)Del**2(Rho)) -0.2081763E+00 Diamond 0.2933669E+01 Metallicity 0.7464938E+01 Ellipticity 0.1007997E-01 Gb(Abramov) 0.3977880E+00 Vb(Abramov) -0.5873998E+00 Hb(Abramov) -0.1896117E+00 Ex_ueg -0.1077892E+00 Ec_ueg -0.1417168E-01 Delta_ex -0.1004302E+00 Delta_ec 0.1892821E-01 Delta_et -0.2639564E+00 Pxc 0.7605956E+01 Qxc -0.5305849E+01 3,-1 14 3 -1 -1.573545 3.747360 -0.260702 Rho 0.2354914E+00 |GRAD(Rho)| 0.1340234E-12 GRAD(Rho)x 0.7460216E-13 GRAD(Rho)y -0.1022338E-12 GRAD(Rho)z -0.4410250E-13 Laplacian 0.8261628E+00 (-1/4)Del**2(Rho)) -0.2065407E+00 Diamond 0.2892947E+01 Metallicity 0.7490414E+01 Ellipticity 0.1181758E-01 Gb(Abramov) 0.3955397E+00 Vb(Abramov) -0.5845387E+00 Hb(Abramov) -0.1889990E+00 Ex_ueg -0.1074035E+00 Ec_ueg -0.1412800E-01 Delta_ex -0.9952647E-01 Delta_ec 0.1871354E-01 Delta_et -0.2605891E+00 Pxc 0.7602171E+01 Qxc -0.5318421E+01 3,-1 15 3 -1 2.766278 4.866166 -0.325632 Rho 0.1507651E+00 |GRAD(Rho)| 0.2359705E-15 GRAD(Rho)x -0.2222072E-15 GRAD(Rho)y -0.1327470E-16 GRAD(Rho)z -0.7829295E-16 Laplacian 0.5693716E+00 (-1/4)Del**2(Rho)) -0.1423429E+00 Diamond 0.1173897E+01 Metallicity 0.5168750E+01 Ellipticity 0.1120046E+00 Gb(Abramov) 0.2175178E+00 Vb(Abramov) -0.2926926E+00 Hb(Abramov) -0.7517486E-01 Ex_ueg -0.5926337E-01 Ec_ueg -0.8492512E-02 Delta_ex -0.6135025E-01 Delta_ec 0.1465753E-01 Delta_et -0.1957917E+00 Pxc 0.6978308E+01 Qxc -0.4185579E+01 3,-1 16 3 -1 1.520988 5.819144 -0.406934 Rho 0.2367709E+00 |GRAD(Rho)| 0.1508017E-13 GRAD(Rho)x -0.3705803E-14 GRAD(Rho)y 0.2143522E-14 GRAD(Rho)z 0.1445973E-13 Laplacian 0.8393237E+00 (-1/4)Del**2(Rho)) -0.2098309E+00 Diamond 0.2969707E+01 Metallicity 0.7439852E+01 Ellipticity 0.8993881E-02 Gb(Abramov) 0.4000724E+00 Vb(Abramov) -0.5903140E+00 Hb(Abramov) -0.1902415E+00 Ex_ueg -0.1081823E+00 Ec_ueg -0.1421618E-01 Delta_ex -0.1013165E+00 Delta_ec 0.1909245E-01 Delta_et -0.2664044E+00 Pxc 0.7609800E+01 Qxc -0.5306626E+01 3,-1 17 3 -1 -0.123707 3.360234 -0.736556 Rho 0.1407973E+00 |GRAD(Rho)| 0.2447901E-15 GRAD(Rho)x -0.2084108E-15 GRAD(Rho)y 0.7657178E-18 GRAD(Rho)z 0.1284000E-15 Laplacian 0.5896514E+00 (-1/4)Del**2(Rho)) -0.1474129E+00 Diamond 0.1102362E+01 Metallicity 0.4453231E+01 Ellipticity 0.1416369E-01 Gb(Abramov) 0.2076858E+00 Vb(Abramov) -0.2679588E+00 Hb(Abramov) -0.6027297E-01 Ex_ueg -0.5409756E-01 Ec_ueg -0.7857039E-02 Delta_ex -0.6229434E-01 Delta_ec 0.1509786E-01 Delta_et -0.1989465E+00 Pxc 0.6885235E+01 Qxc -0.4126037E+01 3,-1 18 3 -1 2.156209 5.352882 -1.677086 Rho 0.2349680E+00 |GRAD(Rho)| 0.3551818E-15 GRAD(Rho)x -0.1718460E-16 GRAD(Rho)y 0.2331848E-15 GRAD(Rho)z -0.2673643E-15 Laplacian 0.8204129E+00 (-1/4)Del**2(Rho)) -0.2051032E+00 Diamond 0.2862628E+01 Metallicity 0.7514992E+01 Ellipticity 0.1261863E-01 Gb(Abramov) 0.3936270E+00 Vb(Abramov) -0.5821508E+00 Hb(Abramov) -0.1885238E+00 Ex_ueg -0.1070853E+00 Ec_ueg -0.1409196E-01 Delta_ex -0.9876298E-01 Delta_ec 0.1857084E-01 Delta_et -0.2584714E+00 Pxc 0.7599038E+01 Qxc -0.5318175E+01 3,-1 19 3 -1 1.278593 4.330732 -0.864888 Rho 0.1408469E+00 |GRAD(Rho)| 0.5784497E-15 GRAD(Rho)x 0.5299987E-15 GRAD(Rho)y 0.2265576E-15 GRAD(Rho)z 0.4875606E-16 Laplacian 0.5899633E+00 (-1/4)Del**2(Rho)) -0.1474908E+00 Diamond 0.1103423E+01 Metallicity 0.4453491E+01 Ellipticity 0.1679918E-01 Gb(Abramov) 0.2078020E+00 Vb(Abramov) -0.2681133E+00 Hb(Abramov) -0.6031123E-01 Ex_ueg -0.5412297E-01 Ec_ueg -0.7860186E-02 Delta_ex -0.6233277E-01 Delta_ec 0.1510478E-01 Delta_et -0.1990485E+00 Pxc 0.6885711E+01 Qxc -0.4126692E+01 3,-1 20 3 -1 3.562672 4.804129 0.811996 Rho 0.3295785E+00 |GRAD(Rho)| 0.4667236E-13 GRAD(Rho)x 0.4315347E-13 GRAD(Rho)y 0.1102813E-13 GRAD(Rho)z -0.1394515E-13 Laplacian -0.1733653E+01 (-1/4)Del**2(Rho)) 0.4334134E+00 Diamond 0.6279100E+01 Metallicity -0.6250513E+01 Ellipticity 0.2182770E-02 Gb(Abramov) 0.1625671E+00 Vb(Abramov) -0.7585476E+00 Hb(Abramov) -0.5959805E+00 Ex_ueg -0.1681371E+00 Ec_ueg -0.2085196E-01 Delta_ex 0.1746443E+00 Delta_ec 0.6049954E-01 Delta_et -0.1453562E+01 Pxc 0.8063372E+01 Qxc 0.2886705E+01 3,-1 21 3 -1 -1.834835 1.554753 -2.161250 Rho 0.3296598E+00 |GRAD(Rho)| 0.9987780E-13 GRAD(Rho)x 0.1751724E-13 GRAD(Rho)y 0.6768521E-13 GRAD(Rho)z 0.7132624E-13 Laplacian -0.1733841E+01 (-1/4)Del**2(Rho)) 0.4334602E+00 Diamond 0.6279687E+01 Metallicity -0.6252407E+01 Ellipticity 0.2217883E-02 Gb(Abramov) 0.1627215E+00 Vb(Abramov) -0.7589031E+00 Hb(Abramov) -0.5961817E+00 Ex_ueg -0.1681924E+00 Ec_ueg -0.2085798E-01 Delta_ex 0.1746868E+00 Delta_ec 0.6049398E-01 Delta_et -0.1453620E+01 Pxc 0.8063695E+01 Qxc 0.2887673E+01 3,-1 1 2 3 4 5 6 7 8 9 10 14 12 17 13 21 19 18 15 20 16 1 1 1 1 3 4 5 6 6 7 2 3 4 8 11 9 9 9 10 9 1.724481 1.897469 1.908105 1.723316 0.982485 1.908010 1.725549 1.898541 0.982479 1.722021 1.724555 1.898665 1.908417 1.723382 0.982707 1.908336 1.725627 1.899777 0.982707 1.722087 21 23 23 21 17 23 21 23 17 21 1 2 3 4 5 6 7 8 9 10 11 Mo O O O O O O O Mo H H 2.2927 -0.6980 -0.7386 -0.9807 -0.6985 -0.7384 -0.6980 -0.6999 2.2887 0.3348 0.3360 1.9650 1.9859 1.8912 1.9431 1.9852 1.8905 1.9864 1.9856 1.9673 0.5707 0.5695 6.1143 4.6772 4.8161 5.0116 4.6787 4.8166 4.6760 4.6790 6.1160 0.0945 0.0945 3.6280 0.0349 0.0313 0.0260 0.0346 0.0313 0.0356 0.0353 3.6280 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 Mo O O O O O O O Mo H H 3.106631 -0.972010 -0.679920 -1.238593 -0.970882 -0.680013 -0.968100 -0.967909 3.106443 0.132251 0.132101 2.275873 -0.714735 -0.790950 -0.949346 -0.706252 -0.787912 -0.723159 -0.715578 2.278267 0.415065 0.418728 -0.178172 -0.096535 -0.251299 0.370846 -0.069099 -0.254455 -0.051690 -0.083633 -0.270319 0.448972 0.435384 1.80898196 -4.17861088 0.51304624 4.58218519 12.28990909 11.81562052 15.33313172 -24.23848756 17.13791904 11.94857847 -54.0195 74.1334 -43.1591 -55.5901 -1.0346 -79.6699 Feb09-2023 16:31:41 Nodes: 1 Procs: 1 Feb09-2023 16:31:42 Nodes: 1 Procs: 1 0 Feb09-2023 16:31:42 Nodes: 1 Procs: 1 Feb09-2023 16:31:43 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Feb09-2023 16:31:43 Nodes: 1 Procs: 1 Feb09-2023 16:31:44 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb09-2023 16:31:45 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0 -2.92778332 -2.92778172 -2.92777915 -2.92777310 -2.92777049 -2.92774244 -2.92749457 -2.92776303 -2.92784480 -2.92789994 -2.92781491 GEOMETRY CONVERGED