ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:40:33 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 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 Mar03-2024 21:40:33 Nodes: 1 Procs: 1 Mar03-2024 21:40:33 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:40:34 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.04 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 21:40:33 Nodes: 1 Procs: 1 Mar03-2024 21:40:33 Nodes: 1 Procs: 1 0 Mar03-2024 21:40:34 Nodes: 1 Procs: 1 Mar03-2024 21:40:34 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:40:35 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) 0.46 0.02 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 21:40:33 Nodes: 1 Procs: 1 Mar03-2024 21:40:33 Nodes: 1 Procs: 1 0 Mar03-2024 21:40:34 Nodes: 1 Procs: 1 Mar03-2024 21:40:34 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 21:40:35 Nodes: 1 Procs: 1 Mar03-2024 21:40:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar03-2024 21:40:37 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 319.87519999999995 AuxInfo=1/1/N:4;6;3;7;1;2;5;8;9;10/rA:12nOO1OMoO1MoOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1161,1.1963,.0158;-2.428,-1.1967,1.2156;-2.6081,1.3916,.2346;1.5765,.3005,-.0385;2.203,.7949,-1.6044;-1.5765,-.3005,-.0385;2.6081,-1.3916,.2346;-2.203,-.7949,-1.6044;.1161,-1.1963,.0158;2.428,1.1967,1.2156;1.9511,-2.1158,.1778;-1.9511,2.1158,.1778;/R:/0/N:4,6,7,5,10,3,2,8,1,9/E:(1,2)(3,6)(4,5,7,8)(9,10)/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.O ADF 2019 Mar03-2024 21:40:36 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar03-2024 21:40:34 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar03-2024 21:40:33 1 1 Hydrogen TZP 1 1 -3.50313465 0.00035722 0.00100000 T 0.00017060 0.00066667 T 0.00035722 0.00017060 0.00135048 0.01000000 T 0.00072121 0.00666667 T Cartesian 319.87519999999995 AuxInfo=1/1/N:4;6;3;7;1;2;5;8;9;10/rA:12nOO1OMoO1MoOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1162,1.1962,.016;-2.427,-1.1957,1.217;-2.6083,1.3919,.2333;1.5765,.3005,-.0383;2.2033,.7961,-1.6037;-1.5765,-.3005,-.0383;2.6083,-1.3919,.2333;-2.2033,-.7961,-1.6037;.1162,-1.1962,.016;2.427,1.1957,1.217;1.9513,-2.1163,.1767;-1.9513,2.1163,.1767;/R:/0/N:4,6,7,5,10,3,2,8,1,9/E:(1,2)(3,6)(4,5,7,8)(9,10)/CRV:4.1,5.1,7.1,8.1 2 2 -3.50313206 0.00026300 0.00100000 T 0.00014608 0.00066667 T 0.00026300 0.00014608 0.01840915 0.01000000 F 0.00980099 0.00666667 F Cartesian 319.87519999999995 AuxInfo=1/1/N:4;6;3;7;1;2;5;8;9;10/rA:12nOO1OMoO1MoOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1179,1.1956,.0182;-2.4161,-1.1807,1.2354;-2.611,1.3963,.2152;1.5758,.2999,-.0364;2.2089,.8132,-1.5933;-1.5758,-.2999,-.0364;2.611,-1.3963,.2152;-2.2089,-.8132,-1.5933;.1179,-1.1956,.0182;2.4161,1.1807,1.2354;1.9539,-2.1209,.1619;-1.9539,2.1209,.1619;/R:/0/N:4,6,7,5,10,3,2,8,1,9/E:(1,2)(3,6)(4,5,7,8)(9,10)/CRV:4.1,5.1,7.1,8.1 3 3 CONVERGED -3.50308420 0.00089294 0.00100000 T 0.00038470 0.00066667 T 0.00089294 0.00038470 0.00878640 0.01000000 T 0.00456053 0.00666667 T C(2) -2 O O O Mo O Mo O O O O H H 15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 254.13 35.75 301.89 1.194744 11.612 30.414 53.853 163.631 187.937 216.999 234.260 239.917 246.713 269.439 275.770 298.060 311.433 323.026 384.454 391.639 416.505 504.376 529.680 538.008 637.262 668.143 808.471 812.265 848.221 850.481 878.841 902.081 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1077.595928 488.038904 4.897064 209.386274 0.330529 1.000000 298.150000 1134.2991 4289.3324 4484.5742 2 C(2 298.15 43.239 30.079 36.343 109.661 0.889 0.889 33.363 35.141 2.981 2.981 36.563 42.524 319.87519999999995 AuxInfo=1/1/N:4;6;3;7;1;2;5;8;9;10/rA:12nOO1OMoO1MoOO1OO1HH/rB:;;s1;s4;s1s2s3;s4;s6;s4s6;s4;s7;s3;/rC:-.1179,1.1956,.0182;-2.4161,-1.1807,1.2354;-2.611,1.3963,.2152;1.5758,.2999,-.0364;2.2089,.8132,-1.5933;-1.5758,-.2999,-.0364;2.611,-1.3963,.2152;-2.2089,-.8132,-1.5933;.1179,-1.1956,.0182;2.4161,1.1807,1.2354;1.9539,-2.1209,.1619;-1.9539,2.1209,.1619;/R:/0/N:4,6,7,5,10,3,2,8,1,9/E:(1,2)(3,6)(4,5,7,8)(9,10)/CRV:4.1,5.1,7.1,8.1 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 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 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40 42 41 43 42 43 44 44 45 45 46 46 47 48 49 47 50 48 51 49 50 51 52 52 53 53 54 55 54 56 55 56 57 57 58 58 59 59 60 60 61 62 61 62 63 63 64 65 64 65 66 66 67 67 68 68 69 70 69 71 70 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 96 95 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -66.9237 -66.9138 -41.3874 -41.3778 -41.2986 -41.1617 -41.0930 -41.0912 -23.5152 -23.3807 -22.2603 -21.9715 -21.7212 -21.7202 -21.6085 -21.5888 -11.4362 -10.8096 -9.9364 -9.7207 -9.5951 -9.1752 -9.0878 -8.9660 -8.8023 -8.7008 -8.6781 -8.1209 -7.8145 -7.5655 -7.2826 -7.2433 -6.9279 -6.6732 -6.5435 -6.3365 -6.3142 -6.1575 -6.1544 -6.1262 -2.3901 -2.2444 -1.9774 -1.9696 -1.2537 -0.8791 -0.4843 -0.0746 0.0948 0.2786 0.5763 0.7583 0.9001 2.1473 3.0079 3.2883 3.6446 3.6690 3.7641 3.8939 3.9356 4.5240 5.0245 5.4205 5.4528 5.8605 6.0928 6.5164 7.1653 7.2639 7.6275 8.0123 8.5575 10.1127 12.1371 12.6056 12.9053 13.4248 13.4579 13.9630 13.9898 14.7308 15.2693 15.7636 15.8384 16.3961 16.6534 17.3521 17.6167 18.4066 18.9738 19.0906 19.4957 19.8379 20.0232 20.0802 20.8406 20.9779 21.4393 21.7012 21.8045 22.0156 22.6489 22.7523 22.9992 25.4236 25.8072 26.0268 26.1632 26.6254 27.5909 29.5286 29.5789 30.7067 30.9145 31.2361 31.6860 31.6927 32.2725 32.6760 32.7042 33.3447 33.9291 34.2965 34.7564 35.0039 35.1914 35.4342 36.2188 36.4706 36.6839 37.1790 37.4499 37.6240 38.8434 38.9631 40.1696 41.0082 41.6774 42.7667 42.7850 43.4437 44.3721 44.9527 45.4727 45.7754 46.2143 46.8570 47.0800 47.9647 48.6330 49.4267 51.1326 52.6379 53.0810 53.1016 55.1283 56.4989 60.5274 60.8688 62.4146 62.4667 64.2539 65.8711 66.4073 67.2271 70.8302 71.5508 72.2736 73.2619 83.7875 84.2827 90.6106 90.9896 115.6736 115.9403 117.2083 118.4659 119.0856 119.1313 122.0470 122.9720 123.3460 125.2978 125.5721 126.1592 126.4168 128.0311 128.6151 129.1451 129.9219 130.7398 131.1425 131.5700 133.2086 135.7030 137.5488 138.6434 140.3173 144.1765 148.2361 148.6391 156.8868 157.1685 900.3622 903.4937 908.8528 912.6360 917.6129 931.3043 950.6760 953.2523 0.00000000016958 0.00008575219986 0.00004423576636 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 8 8 8 8 42 42 1 1 -0.117926 1.195598 0.018153 -2.416083 -1.180665 1.235391 -2.610985 1.396343 0.215176 2.208936 0.813192 -1.593325 2.610985 -1.396343 0.215176 -2.208936 -0.813192 -1.593325 0.117926 -1.195598 0.018153 2.416083 1.180665 1.235391 1.575804 0.299906 -0.036358 -1.575804 -0.299906 -0.036358 1.953854 -2.120859 0.161915 -1.953854 2.120859 0.161915 1 3 -3 -0.117926 1.195598 0.018153 Rho 0.3190826E+03 3,-3 2 3 -3 -2.416083 -1.180665 1.235391 Rho 0.3193291E+03 3,-3 3 3 -3 -2.610985 1.396343 0.215176 Rho 0.3187934E+03 3,-3 4 3 -3 2.208936 0.813192 -1.593325 Rho 0.3193266E+03 3,-3 5 3 -3 2.610985 -1.396343 0.215176 Rho 0.3187934E+03 3,-3 6 3 -3 -2.208936 -0.813192 -1.593325 Rho 0.3193266E+03 3,-3 7 3 -3 0.117926 -1.195598 0.018153 Rho 0.3190827E+03 3,-3 8 3 -3 2.416083 1.180665 1.235391 Rho 0.3193291E+03 3,-3 9 3 -3 1.575804 0.299906 -0.036358 Rho 0.1240651E+06 3,-3 10 3 -3 -1.575804 -0.299906 -0.036358 Rho 0.1240651E+06 3,-3 11 3 -3 1.953854 -2.120859 0.161915 Rho 0.4710466E+00 3,-3 12 3 -3 -1.953854 2.120859 0.161915 Rho 0.4710446E+00 3,-3 13 3 -1 -2.095282 0.602490 0.094747 Rho 0.1198581E+00 |GRAD(Rho)| 0.1464417E-13 GRAD(Rho)x -0.2490616E-15 GRAD(Rho)y -0.9853351E-14 GRAD(Rho)z -0.1083056E-13 Laplacian 0.4280143E+00 (-1/4)Del**2(Rho)) -0.1070036E+00 Diamond 0.6740977E+00 Metallicity 0.4691019E+01 Ellipticity 0.1227299E+00 Gb(Abramov) 0.1549950E+00 Vb(Abramov) -0.2029865E+00 Hb(Abramov) -0.4799145E-01 Ex_ueg -0.4364571E-01 Ec_ueg -0.6542955E-02 Delta_ex -0.4369141E-01 Delta_ec 0.1174224E-01 Delta_et -0.1513532E+00 Pxc 0.6670642E+01 Qxc -0.3720876E+01 3,-1 14 3 -1 0.814099 -0.478913 -0.006082 Rho 0.9798454E-01 |GRAD(Rho)| 0.6051143E-16 GRAD(Rho)x -0.4488936E-16 GRAD(Rho)y -0.4057627E-16 GRAD(Rho)z -0.3813766E-18 Laplacian 0.3490555E+00 (-1/4)Del**2(Rho)) -0.8726387E-01 Diamond 0.4166498E+00 Metallicity 0.4111320E+01 Ellipticity 0.8146754E-01 Gb(Abramov) 0.1179709E+00 Vb(Abramov) -0.1486779E+00 Hb(Abramov) -0.3070699E-01 Ex_ueg -0.3336275E-01 Ec_ueg -0.5203125E-02 Delta_ex -0.3373369E-01 Delta_ec 0.9559188E-02 Delta_et -0.1180053E+00 Pxc 0.6412059E+01 Qxc -0.3528928E+01 3,-1 15 3 -1 0.673339 0.756674 -0.006740 Rho 0.1482340E+00 |GRAD(Rho)| 0.9078030E-15 GRAD(Rho)x 0.7029289E-15 GRAD(Rho)y -0.5706630E-15 GRAD(Rho)z -0.6588519E-16 Laplacian 0.5188421E+00 (-1/4)Del**2(Rho)) -0.1297105E+00 Diamond 0.1058757E+01 Metallicity 0.5514309E+01 Ellipticity 0.8518007E-01 Gb(Abramov) 0.2056843E+00 Vb(Abramov) -0.2816581E+00 Hb(Abramov) -0.7597381E-01 Ex_ueg -0.5794050E-01 Ec_ueg -0.8330562E-02 Delta_ex -0.5578130E-01 Delta_ec 0.1360358E-01 Delta_et -0.1816985E+00 Pxc 0.6955173E+01 Qxc -0.4100488E+01 3,-1 16 3 -1 -0.673339 -0.756674 -0.006740 Rho 0.1482340E+00 |GRAD(Rho)| 0.2940531E-13 GRAD(Rho)x -0.2717881E-13 GRAD(Rho)y 0.1116749E-13 GRAD(Rho)z -0.1127724E-14 Laplacian 0.5188421E+00 (-1/4)Del**2(Rho)) -0.1297105E+00 Diamond 0.1058757E+01 Metallicity 0.5514309E+01 Ellipticity 0.8518007E-01 Gb(Abramov) 0.2056843E+00 Vb(Abramov) -0.2816581E+00 Hb(Abramov) -0.7597381E-01 Ex_ueg -0.5794050E-01 Ec_ueg -0.8330562E-02 Delta_ex -0.5578130E-01 Delta_ec 0.1360358E-01 Delta_et -0.1816985E+00 Pxc 0.6955173E+01 Qxc -0.4100488E+01 3,-1 17 3 +1 0.000000 0.000000 0.006383 Rho 0.4447165E-01 |GRAD(Rho)| 0.1063235E-15 GRAD(Rho)x 0.3729254E-16 GRAD(Rho)y -0.9946550E-16 GRAD(Rho)z -0.4534320E-17 Laplacian 0.1770624E+00 (-1/4)Del**2(Rho)) -0.4426559E-01 Diamond 0.4404518E-01 Metallicity 0.2172496E+01 Ellipticity -0.4563126E+01 Gb(Abramov) 0.4553819E-01 Vb(Abramov) -0.4681080E-01 Hb(Abramov) -0.1272607E-02 Ex_ueg -0.1163669E-01 Ec_ueg -0.2111646E-02 Delta_ex -0.1251514E-01 Delta_ec 0.2356870E-02 Delta_et -0.2354095E-01 Pxc 0.5510718E+01 Qxc -0.5310069E+01 3,+1 18 3 -1 -0.814099 0.478913 -0.006082 Rho 0.9798454E-01 |GRAD(Rho)| 0.2990847E-15 GRAD(Rho)x -0.2821399E-15 GRAD(Rho)y -0.9878776E-16 GRAD(Rho)z -0.9472687E-17 Laplacian 0.3490555E+00 (-1/4)Del**2(Rho)) -0.8726387E-01 Diamond 0.4166498E+00 Metallicity 0.4111320E+01 Ellipticity 0.8146754E-01 Gb(Abramov) 0.1179709E+00 Vb(Abramov) -0.1486779E+00 Hb(Abramov) -0.3070699E-01 Ex_ueg -0.3336275E-01 Ec_ueg -0.5203125E-02 Delta_ex -0.3373369E-01 Delta_ec 0.9559188E-02 Delta_et -0.1180053E+00 Pxc 0.6412059E+01 Qxc -0.3528928E+01 3,-1 19 3 -1 2.095282 -0.602490 0.094747 Rho 0.1198581E+00 |GRAD(Rho)| 0.1325592E-15 GRAD(Rho)x -0.1375582E-17 GRAD(Rho)y 0.1325098E-15 GRAD(Rho)z 0.3347474E-17 Laplacian 0.4280143E+00 (-1/4)Del**2(Rho)) -0.1070036E+00 Diamond 0.6740977E+00 Metallicity 0.4691019E+01 Ellipticity 0.1227299E+00 Gb(Abramov) 0.1549950E+00 Vb(Abramov) -0.2029865E+00 Hb(Abramov) -0.4799145E-01 Ex_ueg -0.4364571E-01 Ec_ueg -0.6542955E-02 Delta_ex -0.4369141E-01 Delta_ec 0.1174224E-01 Delta_et -0.1513532E+00 Pxc 0.6670642E+01 Qxc -0.3720876E+01 3,-1 20 3 -1 1.913922 0.573630 -0.869232 Rho 0.2166065E+00 |GRAD(Rho)| 0.5018082E-15 GRAD(Rho)x 0.6440161E-16 GRAD(Rho)y -0.7147603E-16 GRAD(Rho)z -0.4924988E-15 Laplacian 0.7695537E+00 (-1/4)Del**2(Rho)) -0.1923884E+00 Diamond 0.2429778E+01 Metallicity 0.6995629E+01 Ellipticity 0.1698467E-01 Gb(Abramov) 0.3525719E+00 Vb(Abramov) -0.5127555E+00 Hb(Abramov) -0.1601835E+00 Ex_ueg -0.9607574E-01 Ec_ueg -0.1283700E-01 Delta_ex -0.9068119E-01 Delta_ec 0.1777435E-01 Delta_et -0.2460244E+00 Pxc 0.7484284E+01 Qxc -0.5101801E+01 3,-1 21 3 -1 2.023524 0.768107 0.645772 Rho 0.2145123E+00 |GRAD(Rho)| 0.7705959E-16 GRAD(Rho)x -0.1040834E-16 GRAD(Rho)y 0.7388838E-16 GRAD(Rho)z -0.1924459E-16 Laplacian 0.7844578E+00 (-1/4)Del**2(Rho)) -0.1961145E+00 Diamond 0.2436327E+01 Metallicity 0.6752487E+01 Ellipticity 0.2959426E-01 Gb(Abramov) 0.3514530E+00 Vb(Abramov) -0.5067916E+00 Hb(Abramov) -0.1553386E+00 Ex_ueg -0.9483920E-01 Ec_ueg -0.1269504E-01 Delta_ex -0.9213408E-01 Delta_ec 0.1803844E-01 Delta_et -0.2490292E+00 Pxc 0.7470570E+01 Qxc -0.5107653E+01 3,-1 22 3 -1 -2.023524 -0.768107 0.645772 Rho 0.2145123E+00 |GRAD(Rho)| 0.2990939E-15 GRAD(Rho)x -0.7860466E-18 GRAD(Rho)y -0.1343869E-15 GRAD(Rho)z 0.2672016E-15 Laplacian 0.7844578E+00 (-1/4)Del**2(Rho)) -0.1961145E+00 Diamond 0.2436327E+01 Metallicity 0.6752487E+01 Ellipticity 0.2959426E-01 Gb(Abramov) 0.3514530E+00 Vb(Abramov) -0.5067916E+00 Hb(Abramov) -0.1553386E+00 Ex_ueg -0.9483920E-01 Ec_ueg -0.1269504E-01 Delta_ex -0.9213408E-01 Delta_ec 0.1803844E-01 Delta_et -0.2490292E+00 Pxc 0.7470570E+01 Qxc -0.5107653E+01 3,-1 23 3 -1 -1.913922 -0.573630 -0.869232 Rho 0.2166065E+00 |GRAD(Rho)| 0.1218872E-15 GRAD(Rho)x 0.1336279E-16 GRAD(Rho)y -0.1127028E-15 GRAD(Rho)z -0.4445229E-16 Laplacian 0.7695537E+00 (-1/4)Del**2(Rho)) -0.1923884E+00 Diamond 0.2429778E+01 Metallicity 0.6995629E+01 Ellipticity 0.1698467E-01 Gb(Abramov) 0.3525719E+00 Vb(Abramov) -0.5127555E+00 Hb(Abramov) -0.1601835E+00 Ex_ueg -0.9607574E-01 Ec_ueg -0.1283700E-01 Delta_ex -0.9068119E-01 Delta_ec 0.1777435E-01 Delta_et -0.2460244E+00 Pxc 0.7484284E+01 Qxc -0.5101801E+01 3,-1 24 3 -1 -2.103647 1.954426 0.173535 Rho 0.3369086E+00 |GRAD(Rho)| 0.2138987E-13 GRAD(Rho)x -0.2791321E-14 GRAD(Rho)y -0.2120323E-13 GRAD(Rho)z -0.3975163E-15 Laplacian -0.1686328E+01 (-1/4)Del**2(Rho)) 0.4215821E+00 Diamond 0.6290265E+01 Metallicity -0.6665886E+01 Ellipticity 0.1002943E-01 Gb(Abramov) 0.1873150E+00 Vb(Abramov) -0.7962121E+00 Hb(Abramov) -0.6088971E+00 Ex_ueg -0.1731415E+00 Ec_ueg -0.2139647E-01 Delta_ex 0.1712812E+00 Delta_ec 0.5896924E-01 Delta_et -0.1429142E+01 Pxc 0.8092061E+01 Qxc 0.2904585E+01 3,-1 25 3 -1 2.103647 -1.954426 0.173535 Rho 0.3369086E+00 |GRAD(Rho)| 0.2836088E-15 GRAD(Rho)x 0.5032307E-16 GRAD(Rho)y 0.2621364E-15 GRAD(Rho)z 0.9584384E-16 Laplacian -0.1686328E+01 (-1/4)Del**2(Rho)) 0.4215821E+00 Diamond 0.6290265E+01 Metallicity -0.6665886E+01 Ellipticity 0.1002943E-01 Gb(Abramov) 0.1873150E+00 Vb(Abramov) -0.7962121E+00 Hb(Abramov) -0.6088971E+00 Ex_ueg -0.1731415E+00 Ec_ueg -0.2139647E-01 Delta_ex 0.1712812E+00 Delta_ec 0.5896924E-01 Delta_et -0.1429142E+01 Pxc 0.8092061E+01 Qxc 0.2904585E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 15 18 22 13 24 20 19 14 21 23 16 25 1 1 2 3 3 4 4 4 4 6 6 7 4 6 6 6 12 5 7 9 10 8 9 11 1.916757 2.089238 1.760440 2.003030 0.979582 1.757403 2.003030 2.089238 1.760440 1.757403 1.916757 0.979582 1.917269 2.089363 1.760485 2.004065 0.979640 1.757421 2.004065 2.089363 1.760487 1.757424 1.917272 0.979640 23 25 21 23 16 21 23 25 21 21 23 16 1 2 3 4 5 6 7 8 9 10 11 12 O O O Mo O Mo O O O O H H -0.9623 -0.8011 -0.8168 2.0828 -0.8056 2.0828 -0.8168 -0.8056 -0.9623 -0.8011 0.3030 0.3030 1.9418 1.9634 1.8816 2.0169 1.9631 2.0169 1.8816 1.9631 1.9418 1.9634 0.5829 0.5829 4.9920 4.8092 4.9055 6.1703 4.8133 6.1703 4.9055 4.8133 4.9920 4.8092 0.1142 0.1142 0.0285 0.0285 0.0297 3.7300 0.0292 3.7300 0.0297 0.0292 0.0285 0.0285 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 O O O Mo O Mo O O O O H H -1.201348 -1.089600 -0.749472 3.080519 -1.096491 3.080519 -0.749472 -1.096491 -1.201348 -1.089600 0.056393 0.056393 -0.940755 -0.864818 -0.936634 2.275123 -0.872460 2.275123 -0.936634 -0.872460 -0.940755 -0.864818 0.339543 0.339543 -1.270967 -0.805597 -1.098282 2.388468 -0.826904 2.388468 -1.098282 -0.826904 -1.270967 -0.805597 0.613283 0.613283 0.00000000 -0.00000000 0.72426983 0.72426983 -35.44355030 -10.51244171 0.00000000 21.50388631 0.00000000 13.93966398 -56.2133 87.9258 -42.4401 -76.9436 -7.6527 -95.3238 Mar03-2024 21:40:33 Nodes: 1 Procs: 1 Mar03-2024 21:40:33 Nodes: 1 Procs: 1 0 Mar03-2024 21:40:34 Nodes: 1 Procs: 1 Mar03-2024 21:40:34 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar03-2024 21:40:35 Nodes: 1 Procs: 1 Mar03-2024 21:40:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar03-2024 21:40:37 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -3.50313465 -3.50313206 -3.50308420 GEOMETRY CONVERGED