ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 23:46:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.40 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 Mar03-2024 23:46:57 Nodes: 1 Procs: 1 Mar03-2024 23:46:57 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 23:46:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.02 0.81 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 Mar03-2024 23:46:57 Nodes: 1 Procs: 1 Mar03-2024 23:46:57 Nodes: 1 Procs: 1 0 Mar03-2024 23:46:57 Nodes: 1 Procs: 1 Mar03-2024 23:46:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 23:46:59 Hydrogen (TZP) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.03 0.51 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 Mar03-2024 23:46:57 Nodes: 1 Procs: 1 Mar03-2024 23:46:57 Nodes: 1 Procs: 1 0 Mar03-2024 23:46:57 Nodes: 1 Procs: 1 Mar03-2024 23:46:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 23:46:59 Nodes: 1 Procs: 1 Mar03-2024 23:46:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 23:47:00 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7227,3.5807,7.2293;7.0864,3.888,9.6153;4.8083,1.6068,9.6325;2.919,3.0289,5.7771;8.7667,3.5095,9.3193;6.5323,2.1879,10.3949;3.8131,1.5583,11.0698;6.997,4.9731,10.9773;2.6895,4.7918,7.9442;5.2956,3.4042,8.7261;6.9876,5.2158,8.0791;3.4568,1.9255,8.2472;5.1512,4.5054,6.3201;5.2671,-.0226,9.1814;5.8863,4.7798,6.9649;7.8848,5.3595,7.7181;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 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 Mar03-2024 23:46:58 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar03-2024 23:46:59 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar03-2024 23:46:57 1 1 Hydrogen TZP 1 1 -4.73054485 0.00075832 0.00100000 T 0.00025063 0.00066667 T 0.00075832 0.00025063 0.00554555 0.01000000 T 0.00172772 0.00666667 T Cartesian 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7217,3.58,7.229;7.0868,3.8877,9.6153;4.8083,1.6069,9.6325;2.9165,3.0272,5.7779;8.7672,3.5086,9.321;6.532,2.1879,10.3951;3.8131,1.5583,11.0698;6.9968,4.9725,10.9775;2.6885,4.791,7.9443;5.2958,3.4046,8.7254;6.9921,5.2166,8.08;3.4569,1.9252,8.2475;5.1478,4.5054,6.3171;5.2669,-.0226,9.1815;5.8835,4.7813,6.9604;7.8903,5.3618,7.7221;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 2 2 CONVERGED -4.73054629 0.00098655 0.00100000 T 0.00033388 0.00066667 T 0.00098655 0.00033388 0.00229721 0.01000000 T 0.00066225 0.00666667 T NOSYM -2 Mo Mo Mo O O O O O O O O O O O H H 97.90540600 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1002.10 107.26 1149.47 1.484657 23.334 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146.794074 51.104445 315.571650 342.631701 293.148525 750.934919 236.302254 499.727897 574.275915 1490.461110 397.844952 296.162124 79.512019 1259.037239 437.791309 228.763740 434.722351 357.259488 610.745065 2689.631420 130.163960 1283.641624 4591.176457 2162.620713 4554.764993 4822.558159 4898.129268 650.822206 1064.422946 1609.425993 2430.396254 2273.014022 1254.683048 1706.411763 327.180904 704.189869 2998.369002 168.253271 4.123908 3.599170 0.735333 2.105369 3.105828 1.480133 12.790487 15.284317 13.326539 37.828289 12.064153 25.749531 30.343151 86.352503 24.902958 19.831102 5.869139 95.799920 33.911021 18.430583 35.199602 29.691111 54.188434 310.809194 15.966129 164.132294 659.617273 320.517238 725.490865 813.474196 833.680606 128.272774 226.710780 348.888581 528.841956 499.199410 280.841663 386.067748 75.322367 200.221370 2174.116850 154.502478 1.000000 298.150000 4213.9714 6444.3789 9240.3413 1 NOSYM 298.15 44.342 33.883 63.831 142.056 0.889 0.889 43.710 45.488 2.981 2.981 54.805 60.767 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7217,3.58,7.229;7.0868,3.8877,9.6153;4.8083,1.6069,9.6325;2.9165,3.0272,5.7779;8.7672,3.5086,9.321;6.532,2.1879,10.3951;3.8131,1.5583,11.0698;6.9968,4.9725,10.9775;2.6885,4.791,7.9443;5.2958,3.4046,8.7254;6.9921,5.2166,8.08;3.4569,1.9252,8.2475;5.1478,4.5054,6.3171;5.2669,-.0226,9.1815;5.8835,4.7813,6.9604;7.8903,5.3618,7.7221;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.434 -7.077 -6.962 -6.868 -6.816 -6.753 -6.683 -6.646 -6.592 -6.574 -3.212 -2.838 -2.826 -2.378 -2.327 -2.255 -1.742 -1.520 -1.215 -0.739 A A A A A A A A A A A A A A A A A A A A 0.00000000024348 0.00012910822390 0.00006001607352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 42 42 42 8 8 8 8 8 8 8 8 8 8 8 1 1 3.721748 3.580049 7.229013 7.086790 3.887727 9.615260 4.808342 1.606921 9.632529 2.916536 3.027216 5.777928 8.767235 3.508621 9.321003 6.532042 2.187937 10.395107 3.813076 1.558252 11.069791 6.996764 4.972514 10.977467 2.688528 4.790987 7.944313 5.295776 3.404572 8.725408 6.992104 5.216557 8.080038 3.456868 1.925242 8.247501 5.147797 4.505370 6.317076 5.266912 -0.022591 9.181512 5.883492 4.781332 6.960443 7.890318 5.361755 7.722129 1 3 -3 3.721748 3.580049 7.229013 Rho 0.1240651E+06 3,-3 2 3 -3 7.086790 3.887727 9.615260 Rho 0.1240650E+06 3,-3 3 3 -3 4.808342 1.606921 9.632529 Rho 0.1240649E+06 3,-3 4 3 -3 2.916536 3.027216 5.777928 Rho 0.3193896E+03 3,-3 5 3 -3 8.767235 3.508621 9.321003 Rho 0.3194026E+03 3,-3 6 3 -3 6.532042 2.187937 10.395107 Rho 0.3190682E+03 3,-3 7 3 -3 3.813076 1.558252 11.069791 Rho 0.3193785E+03 3,-3 8 3 -3 6.996764 4.972514 10.977467 Rho 0.3193950E+03 3,-3 9 3 -3 2.688528 4.790987 7.944313 Rho 0.3193808E+03 3,-3 10 3 -3 5.295776 3.404572 8.725408 Rho 0.3188964E+03 3,-3 11 3 -3 6.992104 5.216557 8.080038 Rho 0.3187304E+03 3,-3 12 3 -3 3.456868 1.925242 8.247501 Rho 0.3190522E+03 3,-3 13 3 -3 5.147797 4.505370 6.317076 Rho 0.3187994E+03 3,-3 14 3 -3 5.266912 -0.022591 9.181512 Rho 0.3193760E+03 3,-3 15 3 -3 5.883492 4.781332 6.960443 Rho 0.4235969E+00 3,-3 16 3 -3 7.890318 5.361755 7.722129 Rho 0.4727343E+00 3,-3 17 3 +1 4.337026 2.785979 8.348737 Rho 0.3990881E-01 |GRAD(Rho)| 0.3233725E-16 GRAD(Rho)x -0.2292696E-16 GRAD(Rho)y 0.1257106E-16 GRAD(Rho)z -0.1902684E-16 Laplacian 0.1657582E+00 (-1/4)Del**2(Rho)) -0.4143955E-01 Diamond 0.3565108E-01 Metallicity 0.1937549E+01 Ellipticity -0.3108266E+01 Gb(Abramov) 0.4100823E-01 Vb(Abramov) -0.4057691E-01 Hb(Abramov) 0.4313203E-03 Ex_ueg -0.1007264E-01 Ec_ueg -0.1865177E-02 Delta_ex -0.1137220E-01 Delta_ec 0.2224164E-02 Delta_et -0.2178236E-01 Pxc 0.5400369E+01 Qxc -0.5113025E+01 3,+1 18 3 -1 3.599792 2.712381 7.772965 Rho 0.1307905E+00 |GRAD(Rho)| 0.1132388E-12 GRAD(Rho)x 0.1264871E-14 GRAD(Rho)y 0.9289830E-13 GRAD(Rho)z -0.6474054E-13 Laplacian 0.4805330E+00 (-1/4)Del**2(Rho)) -0.1201333E+00 Diamond 0.8320728E+00 Metallicity 0.4832628E+01 Ellipticity 0.7318853E-01 Gb(Abramov) 0.1768487E+00 Vb(Abramov) -0.2335642E+00 Hb(Abramov) -0.5671547E-01 Ex_ueg -0.4903278E-01 Ec_ueg -0.7225416E-02 Delta_ex -0.4998347E-01 Delta_ec 0.1273615E-01 Delta_et -0.1663275E+00 Pxc 0.6786153E+01 Qxc -0.3924534E+01 3,-1 19 3 -1 5.713745 1.926776 10.022784 Rho 0.1273646E+00 |GRAD(Rho)| 0.3232141E-12 GRAD(Rho)x -0.2823029E-12 GRAD(Rho)y -0.9990459E-13 GRAD(Rho)z -0.1216204E-12 Laplacian 0.4654070E+00 (-1/4)Del**2(Rho)) -0.1163518E+00 Diamond 0.7841779E+00 Metallicity 0.4773768E+01 Ellipticity 0.8016840E-01 Gb(Abramov) 0.1701405E+00 Vb(Abramov) -0.2239293E+00 Hb(Abramov) -0.5378879E-01 Ex_ueg -0.4732783E-01 Ec_ueg -0.7010683E-02 Delta_ex -0.4814685E-01 Delta_ec 0.1249271E-01 Delta_et -0.1625751E+00 Pxc 0.6750816E+01 Qxc -0.3853997E+01 3,-1 20 3 -1 7.038303 4.468708 10.344377 Rho 0.2246106E+00 |GRAD(Rho)| 0.8960963E-14 GRAD(Rho)x -0.7745849E-14 GRAD(Rho)y 0.3094421E-14 GRAD(Rho)z 0.3274941E-14 Laplacian 0.7905547E+00 (-1/4)Del**2(Rho)) -0.1976387E+00 Diamond 0.2611567E+01 Metallicity 0.7234329E+01 Ellipticity 0.1998876E-01 Gb(Abramov) 0.3700563E+00 Vb(Abramov) -0.5424740E+00 Hb(Abramov) -0.1724177E+00 Ex_ueg -0.1008383E+00 Ec_ueg -0.1338178E-01 Delta_ex -0.9405611E-01 Delta_ec 0.1811565E-01 Delta_et -0.2514822E+00 Pxc 0.7535491E+01 Qxc -0.5191980E+01 3,-1 21 3 -1 7.052022 4.572589 8.804903 Rho 0.1112984E+00 |GRAD(Rho)| 0.1007783E-12 GRAD(Rho)x -0.4355682E-13 GRAD(Rho)y 0.8300424E-13 GRAD(Rho)z -0.3700501E-13 Laplacian 0.4005472E+00 (-1/4)Del**2(Rho)) -0.1001368E+00 Diamond 0.5810496E+00 Metallicity 0.4430378E+01 Ellipticity 0.1198727E+00 Gb(Abramov) 0.1406985E+00 Vb(Abramov) -0.1812602E+00 Hb(Abramov) -0.4056172E-01 Ex_ueg -0.3954001E-01 Ec_ueg -0.6014408E-02 Delta_ex -0.4023853E-01 Delta_ec 0.1128251E-01 Delta_et -0.1436098E+00 Pxc 0.6574215E+01 Qxc -0.3566453E+01 3,-1 22 3 -1 7.685732 5.326306 7.806009 Rho 0.3380314E+00 |GRAD(Rho)| 0.9812373E-15 GRAD(Rho)x 0.4379482E-15 GRAD(Rho)y -0.8597016E-15 GRAD(Rho)z 0.1787210E-15 Laplacian -0.1702756E+01 (-1/4)Del**2(Rho)) 0.4256891E+00 Diamond 0.6372622E+01 Metallicity -0.6638284E+01 Ellipticity 0.7134589E-02 Gb(Abramov) 0.1871814E+00 Vb(Abramov) -0.8000519E+00 Hb(Abramov) -0.6128705E+00 Ex_ueg -0.1739113E+00 Ec_ueg -0.2148014E-01 Delta_ex 0.1731897E+00 Delta_ec 0.5951867E-01 Delta_et -0.1444514E+01 Pxc 0.8096376E+01 Qxc 0.2909838E+01 3,-1 23 3 -1 4.549721 3.491849 7.999339 Rho 0.7557594E-01 |GRAD(Rho)| 0.3227363E-12 GRAD(Rho)x -0.5780823E-13 GRAD(Rho)y -0.1562317E-12 GRAD(Rho)z 0.2764211E-12 Laplacian 0.3030891E+00 (-1/4)Del**2(Rho)) -0.7577227E-01 Diamond 0.2634320E+00 Metallicity 0.3071488E+01 Ellipticity 0.4016158E-01 Gb(Abramov) 0.8930377E-01 Vb(Abramov) -0.1028353E+00 Hb(Abramov) -0.1353151E-01 Ex_ueg -0.2359915E-01 Ec_ueg -0.3871084E-02 Delta_ex -0.2757681E-01 Delta_ec 0.8736153E-02 Delta_et -0.1020251E+00 Pxc 0.6096266E+01 Qxc -0.3156630E+01 3,-1 24 3 -1 4.487883 4.066014 6.771185 Rho 0.1424964E+00 |GRAD(Rho)| 0.1195617E-14 GRAD(Rho)x -0.1035711E-14 GRAD(Rho)y -0.4253393E-15 GRAD(Rho)z 0.4193897E-15 Laplacian 0.5077660E+00 (-1/4)Del**2(Rho)) -0.1269415E+00 Diamond 0.9889696E+00 Metallicity 0.5275814E+01 Ellipticity 0.1142152E+00 Gb(Abramov) 0.1962476E+00 Vb(Abramov) -0.2655537E+00 Hb(Abramov) -0.6930612E-01 Ex_ueg -0.5496973E-01 Ec_ueg -0.7964920E-02 Delta_ex -0.5407732E-01 Delta_ec 0.1345661E-01 Delta_et -0.1786958E+00 Pxc 0.6901480E+01 Qxc -0.4018644E+01 3,-1 25 3 +1 5.843452 4.305065 7.796449 Rho 0.1470939E-01 |GRAD(Rho)| 0.3808181E-16 GRAD(Rho)x -0.1090258E-16 GRAD(Rho)y -0.1286220E-16 GRAD(Rho)z 0.3414559E-16 Laplacian 0.6821879E-01 (-1/4)Del**2(Rho)) -0.1705470E-01 Diamond 0.4182708E-02 Metallicity 0.8920046E+00 Ellipticity -0.1599507E+01 Gb(Abramov) 0.1390528E-01 Vb(Abramov) -0.1075586E-01 Hb(Abramov) 0.3149421E-02 Ex_ueg -0.2661816E-02 Ec_ueg -0.5860454E-03 Delta_ex -0.3664684E-02 Delta_ec 0.1108576E-02 Delta_et -0.8581797E-02 Pxc 0.4541997E+01 Qxc -0.3305757E+01 3,+1 26 3 -1 5.718467 4.718954 6.819495 Rho 0.3009088E+00 |GRAD(Rho)| 0.9444783E-15 GRAD(Rho)x -0.2724280E-15 GRAD(Rho)y 0.2594032E-15 GRAD(Rho)z 0.8663326E-15 Laplacian -0.1485376E+01 (-1/4)Del**2(Rho)) 0.3713440E+00 Diamond 0.5018831E+01 Metallicity -0.6268568E+01 Ellipticity 0.5617216E-02 Gb(Abramov) 0.1404032E+00 Vb(Abramov) -0.6521504E+00 Hb(Abramov) -0.5117472E+00 Ex_ueg -0.1489241E+00 Ec_ueg -0.1875125E-01 Delta_ex 0.1436028E+00 Delta_ec 0.5322206E-01 Delta_et -0.1226931E+01 Pxc 0.7942090E+01 Qxc 0.2698181E+01 3,-1 27 3 -1 7.984534 3.683887 9.453735 Rho 0.2215583E+00 |GRAD(Rho)| 0.3320304E-15 GRAD(Rho)x 0.2374403E-15 GRAD(Rho)y 0.3777089E-16 GRAD(Rho)z 0.2289971E-15 Laplacian 0.8189582E+00 (-1/4)Del**2(Rho)) -0.2047395E+00 Diamond 0.2644223E+01 Metallicity 0.6825977E+01 Ellipticity 0.3648133E-01 Gb(Abramov) 0.3694176E+00 Vb(Abramov) -0.5340957E+00 Hb(Abramov) -0.1646781E+00 Ex_ueg -0.9901533E-01 Ec_ueg -0.1317362E-01 Delta_ex -0.9699097E-01 Delta_ec 0.1865976E-01 Delta_et -0.2581186E+00 Pxc 0.7516185E+01 Qxc -0.5197870E+01 3,-1 28 3 +1 5.888452 2.776607 9.553757 Rho 0.4277640E-01 |GRAD(Rho)| 0.3518038E-14 GRAD(Rho)x -0.7296773E-15 GRAD(Rho)y -0.3110206E-14 GRAD(Rho)z 0.1473357E-14 Laplacian 0.1751525E+00 (-1/4)Del**2(Rho)) -0.4378814E-01 Diamond 0.4287432E-01 Metallicity 0.2058435E+01 Ellipticity -0.4655964E+01 Gb(Abramov) 0.4421459E-01 Vb(Abramov) -0.4464105E-01 Hb(Abramov) -0.4264584E-03 Ex_ueg -0.1104903E-01 Ec_ueg -0.2019653E-02 Delta_ex -0.1232890E-01 Delta_ec 0.2482354E-02 Delta_et -0.2467559E-01 Pxc 0.5470754E+01 Qxc -0.4966618E+01 3,+1 29 3 -1 4.106942 1.793202 8.899812 Rho 0.1309420E+00 |GRAD(Rho)| 0.6453408E-15 GRAD(Rho)x -0.6169314E-15 GRAD(Rho)y 0.2556684E-16 GRAD(Rho)z -0.1876347E-15 Laplacian 0.4783906E+00 (-1/4)Del**2(Rho)) -0.1195976E+00 Diamond 0.8348988E+00 Metallicity 0.4863646E+01 Ellipticity 0.7308216E-01 Gb(Abramov) 0.1766785E+00 Vb(Abramov) -0.2337594E+00 Hb(Abramov) -0.5708088E-01 Ex_ueg -0.4910852E-01 Ec_ueg -0.7234929E-02 Delta_ex -0.4983875E-01 Delta_ec 0.1279062E-01 Delta_et -0.1672845E+00 Pxc 0.6787698E+01 Qxc -0.3896507E+01 3,-1 30 3 -1 5.064559 2.544068 9.159932 Rho 0.1035069E+00 |GRAD(Rho)| 0.6055291E-15 GRAD(Rho)x -0.8618391E-16 GRAD(Rho)y -0.5629178E-15 GRAD(Rho)z 0.2058188E-15 Laplacian 0.3629134E+00 (-1/4)Del**2(Rho)) -0.9072835E-01 Diamond 0.4680130E+00 Metallicity 0.4332705E+01 Ellipticity 0.1004360E+00 Gb(Abramov) 0.1260021E+00 Vb(Abramov) -0.1612758E+00 Hb(Abramov) -0.3527374E-01 Ex_ueg -0.3589309E-01 Ec_ueg -0.5537974E-02 Delta_ex -0.3561156E-01 Delta_ec 0.9969625E-02 Delta_et -0.1245894E+00 Pxc 0.6481268E+01 Qxc -0.3572006E+01 3,-1 31 3 -1 6.779879 2.992711 10.014080 Rho 0.1345980E+00 |GRAD(Rho)| 0.3382477E-11 GRAD(Rho)x 0.1270406E-11 GRAD(Rho)y 0.8227675E-12 GRAD(Rho)z 0.3024941E-11 Laplacian 0.4979583E+00 (-1/4)Del**2(Rho)) -0.1244896E+00 Diamond 0.8940487E+00 Metallicity 0.4891980E+01 Ellipticity 0.8504157E-01 Gb(Abramov) 0.1844931E+00 Vb(Abramov) -0.2444967E+00 Hb(Abramov) -0.6000356E-01 Ex_ueg -0.5094520E-01 Ec_ueg -0.7464980E-02 Delta_ex -0.5217368E-01 Delta_ec 0.1313975E-01 Delta_et -0.1724569E+00 Pxc 0.6824559E+01 Qxc -0.3970674E+01 3,-1 32 3 -1 3.168048 4.228269 7.611106 Rho 0.2236414E+00 |GRAD(Rho)| 0.6066232E-15 GRAD(Rho)x 0.1428978E-15 GRAD(Rho)y 0.3891202E-15 GRAD(Rho)z -0.4428966E-15 Laplacian 0.7851596E+00 (-1/4)Del**2(Rho)) -0.1962899E+00 Diamond 0.2584798E+01 Metallicity 0.7231730E+01 Ellipticity 0.4156911E-02 Gb(Abramov) 0.3674459E+00 Vb(Abramov) -0.5386018E+00 Hb(Abramov) -0.1711560E+00 Ex_ueg -0.1002585E+00 Ec_ueg -0.1331562E-01 Delta_ex -0.9333628E-01 Delta_ec 0.1806129E-01 Delta_et -0.2508504E+00 Pxc 0.7529390E+01 Qxc -0.5167754E+01 3,-1 33 3 -1 6.153817 3.639192 9.138894 Rho 0.1033410E+00 |GRAD(Rho)| 0.8520438E-15 GRAD(Rho)x -0.7572746E-15 GRAD(Rho)y -0.3074763E-15 GRAD(Rho)z -0.2407742E-15 Laplacian 0.3896893E+00 (-1/4)Del**2(Rho)) -0.9742232E-01 Diamond 0.5004082E+00 Metallicity 0.4024225E+01 Ellipticity 0.9032772E-01 Gb(Abramov) 0.1302898E+00 Vb(Abramov) -0.1631572E+00 Hb(Abramov) -0.3286745E-01 Ex_ueg -0.3581639E-01 Ec_ueg -0.5527877E-02 Delta_ex -0.3820557E-01 Delta_ec 0.1067501E-01 Delta_et -0.1333190E+00 Pxc 0.6479230E+01 Qxc -0.3578972E+01 3,-1 34 3 -1 6.242951 4.915872 7.316826 Rho 0.5389598E-01 |GRAD(Rho)| 0.9318676E-16 GRAD(Rho)x 0.1011562E-16 GRAD(Rho)y 0.8496043E-16 GRAD(Rho)z 0.3692116E-16 Laplacian 0.1331999E+00 (-1/4)Del**2(Rho)) -0.3329999E-01 Diamond 0.1282610E+00 Metallicity 0.3978350E+01 Ellipticity 0.4076992E-01 Gb(Abramov) 0.4427983E-01 Vb(Abramov) -0.5525967E-01 Hb(Abramov) -0.1097984E-01 Ex_ueg -0.1503581E-01 Ec_ueg -0.2631334E-02 Delta_ex -0.1325953E-01 Delta_ec 0.7690647E-02 Delta_et -0.8399987E-01 Pxc 0.5714139E+01 Qxc -0.1724111E+01 3,-1 35 3 -1 4.275901 1.582120 10.401393 Rho 0.2213855E+00 |GRAD(Rho)| 0.2268947E-14 GRAD(Rho)x -0.1443127E-14 GRAD(Rho)y -0.4697814E-16 GRAD(Rho)z 0.1750228E-14 Laplacian 0.7896650E+00 (-1/4)Del**2(Rho)) -0.1974163E+00 Diamond 0.2553513E+01 Metallicity 0.7069993E+01 Ellipticity 0.2487231E-01 Gb(Abramov) 0.3642328E+00 Vb(Abramov) -0.5310493E+00 Hb(Abramov) -0.1668165E+00 Ex_ueg -0.9891240E-01 Ec_ueg -0.1316185E-01 Delta_ex -0.9353999E-01 Delta_ec 0.1806259E-01 Delta_et -0.2501085E+00 Pxc 0.7515084E+01 Qxc -0.5178660E+01 3,-1 36 3 -1 3.294773 3.281851 6.453595 Rho 0.2197514E+00 |GRAD(Rho)| 0.3328769E-10 GRAD(Rho)x -0.1519527E-10 GRAD(Rho)y -0.1065542E-10 GRAD(Rho)z -0.2763396E-10 Laplacian 0.8354532E+00 (-1/4)Del**2(Rho)) -0.2088633E+00 Diamond 0.2647655E+01 Metallicity 0.6600506E+01 Ellipticity 0.3305033E-01 Gb(Abramov) 0.3690094E+00 Vb(Abramov) -0.5291556E+00 Hb(Abramov) -0.1601461E+00 Ex_ueg -0.9794013E-01 Ec_ueg -0.1305063E-01 Delta_ex -0.9859541E-01 Delta_ec 0.1882995E-01 Delta_et -0.2593694E+00 Pxc 0.7504629E+01 Qxc -0.5236094E+01 3,-1 37 3 -1 5.055208 0.736650 9.388988 Rho 0.2195846E+00 |GRAD(Rho)| 0.3996697E-15 GRAD(Rho)x 0.2251752E-15 GRAD(Rho)y -0.4022390E-16 GRAD(Rho)z 0.3277408E-15 Laplacian 0.7941016E+00 (-1/4)Del**2(Rho)) -0.1985254E+00 Diamond 0.2536227E+01 Metallicity 0.6935430E+01 Ellipticity 0.3168355E-01 Gb(Abramov) 0.3618268E+00 Vb(Abramov) -0.5251282E+00 Hb(Abramov) -0.1633014E+00 Ex_ueg -0.9784098E-01 Ec_ueg -0.1303928E-01 Delta_ex -0.9382827E-01 Delta_ec 0.1813635E-01 Delta_et -0.2507340E+00 Pxc 0.7503556E+01 Qxc -0.5173492E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 32 23 18 24 27 31 20 33 21 19 35 30 29 37 34 22 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 11 11 13 4 9 10 12 13 5 6 8 10 11 6 7 10 12 14 15 16 15 1.749183 1.745156 2.178888 1.961088 1.929109 1.747628 1.950690 1.743696 2.057427 2.032649 1.972371 1.748898 2.071717 1.961151 1.751860 1.634606 0.977737 1.015541 1.749228 1.745204 2.179576 1.961665 1.930105 1.747699 1.951240 1.743722 2.057776 2.033261 1.972914 1.748917 2.071758 1.961853 1.751892 1.635578 0.977853 1.015637 21 21 25 23 23 21 23 21 24 25 23 21 25 23 21 21 16 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Mo Mo Mo O O O O O O O O O O O H H 2.1793 2.2084 2.1598 -0.7499 -0.7533 -0.9302 -0.7721 -0.7599 -0.7702 -1.1047 -0.8301 -0.9406 -0.8075 -0.7704 0.3304 0.3111 1.9993 1.9933 1.9684 1.9685 1.9705 1.9425 1.9680 1.9706 1.9693 1.9249 1.8803 1.9415 1.8791 1.9679 0.5030 0.5874 6.1307 6.1355 6.1541 4.7514 4.7515 4.9581 4.7735 4.7579 4.7697 5.1512 4.9180 4.9701 4.8987 4.7725 0.1666 0.1015 3.6907 3.6628 3.7177 0.0300 0.0313 0.0296 0.0307 0.0314 0.0312 0.0286 0.0319 0.0290 0.0297 0.0301 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 Mo Mo Mo O O O O O O O O O O O H H 3.104678 3.105336 3.084103 -1.033738 -1.024687 -1.207636 -1.057277 -1.044398 -1.053841 -1.310647 -0.631716 -1.215297 -0.782694 -1.057257 0.039132 0.085938 2.293526 2.284773 2.297404 -0.806696 -0.802964 -0.983971 -0.836789 -0.807431 -0.823166 -0.945909 -0.883193 -0.990256 -0.874447 -0.833538 0.319030 0.393629 2.454143 2.584749 2.458695 -0.874325 -0.890719 -1.024398 -0.855268 -0.865901 -0.810705 -1.228789 -0.920616 -1.037367 -0.633305 -0.850361 -0.015510 0.509677 -46.18486721 -28.37726666 -85.66901074 101.37795926 148.56376163 -152.28578272 -484.89969332 308.65623108 -275.92020176 -457.21999271 -81.9677 120.5303 -60.5877 -99.6990 -7.0006 -128.7247 Mar03-2024 23:46:57 Nodes: 1 Procs: 1 Mar03-2024 23:46:57 Nodes: 1 Procs: 1 0 Mar03-2024 23:46:57 Nodes: 1 Procs: 1 Mar03-2024 23:46:58 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 23:46:59 Nodes: 1 Procs: 1 Mar03-2024 23:46:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar03-2024 23:47:00 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -4.73054485 -4.73054629 GEOMETRY CONVERGED