Gaussian 16 GINC-C0215 RABBANI15 Checking optimization ES64L-G16RevC.02 25-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 105 C1[X(H6Mo7S24)] C1[X(H6Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.140000000001 0 1 AuxInfo=1/1/N:1;22;2;7;12;17;27;6;9;11;14;16;30;3;4;5;8;10;13;15;18;19;20;21;23;24;25;26;28;29;31/rA:37nMoMoS1SS1SMoS1SS1SMoS1SS1SMoSSS1S1MoS1SS1S1MoS3SSS1HHHHHH/rB:;s1;s2;s2;s2;;s1;;s7;s7;;s1;;s12;s12;s14;s1s7;s7s17;s17;s17;s4;s12;s12s22;s22;s22;s9;s1s2s27;s2s27;s27;s27;s9;s11;s6;s14;s16;s30;/rC:.028,.075,-.767;-3.417,1.321,.452;-1.868,-.452,-1.688;-3.687,-.779,1.296;-4.388,2.482,1.919;-5.018,.929,-1.328;3.066,2.105,.064;.77,1.859,-1.769;1.182,3.629,1.282;4.578,2.551,1.464;3.35,4.07,-1.277;.271,-3.593,.126;1.449,-1.556,-1.43;2.491,-2.836,1.524;-.113,-5.149,1.508;1.943,-4.874,-1.046;3.82,-1.177,.127;1.865,.438,1.164;4.055,.648,-1.412;4.663,-2.727,-1.069;5.205,-.693,1.67;-2.941,-2.675,-.061;-.669,-1.733,1.157;-1.332,-3.758,-1.498;-4.544,-2.574,-1.47;-3.38,-4.194,1.361;-1.058,3.879,.002;-1.11,1.514,1.093;-2.75,2.929,-1.272;-.184,5.223,-1.428;-2.046,5.04,1.479;1.712,4.807,.89;2.166,4.106,-1.933;-5.776,.026,-.666;1.936,-1.99,2.419;2.302,-3.986,-1.997;1.122,5.152,-1.353;/R:/0/N:17,12,7,22,1,27,2,14,20,21,16,15,23,11,10,25,26,3,8,13,9,30,31,6,5,19,24,18,4,29,28/E:(9,10)(12,13)(16,17)(18,19,20)(21,22)/CRV:9.1,10.1,12.1,13.1,15.1,16.1,17.1,18.1,19.1,20.1,23.1,25.1,31.3 g16 H 0 nprocshared=28 mem=110gb chk=01.chk #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventional 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=28,116=2/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 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 98 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 1 1 1 1 1 1 97.9055000 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 14 16 17 17 17 17 22 22 22 22 27 27 27 27 30 3 8 13 18 23 28 4 5 6 28 29 22 34 9 10 11 18 19 27 32 33 14 15 16 23 24 17 35 36 18 19 20 21 23 24 25 26 28 29 30 31 37 2.1727 2.1765 2.2625 2.6898 2.7306 2.6125 2.2793 2.1078 2.426 2.4022 2.45 2.448 1.3521 2.7121 2.1083 2.3959 2.3305 2.2977 2.592 1.3499 1.3541 2.7305 2.1163 2.4104 2.3251 2.2878 2.5436 1.3508 1.3498 2.7396 2.3988 2.1316 2.1292 2.7446 2.4139 2.1366 2.1265 2.605 2.3213 2.1483 2.1226 1.3101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 3 3 3 3 3 8 8 8 8 13 13 13 18 18 23 4 4 4 4 5 5 5 6 6 28 2 2 9 9 9 9 10 10 10 11 11 18 7 7 27 7 14 14 14 14 15 15 15 16 16 23 12 12 17 12 14 14 14 14 18 18 18 19 19 20 1 1 7 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 2 2 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 9 9 9 11 12 12 12 12 12 12 12 12 12 12 14 14 14 16 17 17 17 17 17 17 17 17 17 17 18 18 18 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 29 30 8 13 18 23 28 13 18 23 28 18 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 27 32 32 33 15 16 23 24 16 23 24 23 24 24 17 35 35 36 18 19 20 21 19 20 21 20 21 21 7 17 17 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 27 27 37 107.5269 104.4185 158.9077 85.1432 93.1687 103.9961 89.2583 162.5727 91.4203 83.0341 83.6548 151.5545 75.9867 73.2646 75.6334 101.2561 92.5587 95.1049 153.83 107.1966 102.2657 104.6933 147.4131 76.6686 82.7373 118.1784 96.8139 94.6515 82.6945 80.3274 160.701 96.4975 101.974 104.5968 155.7733 96.2866 94.0969 115.6419 95.0033 96.4151 100.9131 90.9751 80.3467 83.1015 162.3787 93.0174 103.0177 106.4627 157.0969 95.886 95.1168 108.9302 100.3003 99.7923 100.2206 78.6823 154.1233 92.3224 95.1702 82.1992 157.4072 93.203 98.8878 103.1954 108.3404 96.2942 97.8199 82.8341 91.6119 74.956 151.7163 95.7572 96.8719 82.3216 153.8305 96.8518 97.3957 102.4276 108.6543 96.5483 97.2306 82.1445 90.6935 73.9111 149.4817 92.1473 96.395 81.0112 148.7451 101.2946 100.7924 105.4541 108.0808 100.6088 101.139 88.8745 94.6371 109.4849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 3 3 8 8 13 13 23 23 28 28 3 3 8 8 13 13 18 18 28 28 3 3 8 8 13 13 18 18 23 23 5 6 28 29 4 5 28 29 4 4 5 5 6 6 29 29 4 5 6 28 2 2 2 2 10 10 11 11 18 18 19 19 9 10 18 19 9 9 10 10 11 11 19 19 9 10 11 18 7 7 7 7 32 32 32 32 15 15 16 16 23 23 24 24 14 15 23 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 12 35 35 35 35 14 14 19 19 20 20 21 21 14 18 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 29 29 30 30 31 31 9 28 30 31 9 28 29 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 9 9 9 9 9 9 9 9 11 11 11 11 18 18 18 18 18 18 18 18 19 19 19 19 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 16 16 16 16 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 7 17 7 17 7 17 7 17 7 17 12 22 12 22 12 22 12 22 12 22 2 27 2 27 2 27 2 27 2 27 22 22 22 22 34 34 34 34 1 27 1 27 1 27 1 27 27 27 27 27 23 24 25 26 27 32 27 32 27 32 27 32 33 33 33 33 1 17 1 17 1 17 1 17 17 17 17 17 28 29 30 31 28 29 30 31 17 35 17 35 17 35 17 35 36 36 36 36 1 22 1 22 1 22 1 22 22 22 22 22 18 19 20 21 18 19 20 21 1 7 1 7 1 7 1 7 7 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 1 2 1 2 1 2 2 2 2 2 37 37 37 37 -153.7563 122.6471 -10.3056 -93.9021 93.8915 10.2949 179.0578 95.4613 -102.0119 174.3915 88.8685 5.998 -133.5302 143.5993 -16.2543 -99.1248 -100.6293 176.5002 -176.5987 100.5308 -1.9452 -92.8913 105.6975 14.7514 -130.6826 138.3713 -165.5045 103.5495 -86.1074 -177.0535 174.5479 66.4498 -81.8454 2.0702 28.9133 -73.6996 132.5218 -175.209 77.6957 178.8182 -179.5969 -78.4744 -25.1883 75.9342 -76.0665 25.056 -115.2649 72.3628 176.9571 -28.4726 81.394 43.719 -73.6943 176.675 173.176 73.5954 77.2045 -22.376 -85.4456 174.9738 -10.9578 -110.5384 -66.9899 -160.871 -21.2333 93.6 86.6206 -176.2509 179.3688 -83.5027 40.4988 137.6274 -74.7603 22.3682 -97.7902 77.952 176.3664 -25.5565 77.4466 41.4945 -74.1387 177.3965 176.15 140.1979 24.5648 -83.9001 168.7147 -87.0989 75.8196 -179.994 -88.2901 15.8962 -3.117 101.0693 -89.5187 -179.9954 -45.2169 73.1034 89.033 -174.5334 178.4384 -85.128 45.1196 141.5533 -73.3377 23.0959 -109.5363 78.9824 173.8955 -26.223 80.1116 36.9784 -78.9918 172.3527 -24.4262 -67.5594 176.4704 67.815 -88.5922 175.9986 73.8795 -21.5297 -20.5184 -115.9275 176.7706 81.3614 64.2657 21.6823 178.8706 -69.7964 -89.2954 175.0495 73.7136 -21.9415 -17.4408 -113.0958 175.3976 79.7425 58.6529 22.0992 175.6991 -73.2692 -88.5143 170.8943 73.9171 -26.6744 -22.0962 -122.6877 178.0111 77.4197 61.0289 26.2 174.5128 -73.1227 15.5689 -46.2199 -136.651 113.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 30 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00279 0.00335 0.00471 0.00680 0.00793 0.00954 0.01035 0.01328 0.01448 0.01463 0.01522 0.01674 0.01798 0.02059 0.02134 0.02257 0.02318 0.02487 0.02711 0.02872 0.03019 0.03355 0.03516 0.04010 0.04413 0.04840 0.05366 0.05903 0.06219 0.06277 0.06655 0.06816 0.07098 0.07588 0.07693 0.07846 0.08250 0.08555 0.08857 0.09159 0.09317 0.09587 0.09677 0.09945 0.10189 0.10364 0.10477 0.10616 0.10944 0.11146 0.11502 0.11630 0.11784 0.11863 0.11983 0.12331 0.12455 0.12667 0.12785 0.12939 0.13027 0.13192 0.13424 0.13912 0.13991 0.14242 0.14370 0.14554 0.14799 0.15338 0.15381 0.15550 0.15827 0.15953 0.16197 0.16354 0.16658 0.17082 0.17178 0.17618 0.17916 0.18098 0.18470 0.19681 0.20254 0.21847 0.22072 0.23505 0.24635 0.24886 0.25138 0.25307 0.25550 0.25583 0.25624 0.25699 0.25905 0.26052 0.26507 0.27171 0.27901 0.31162 0.31774 0.35925 -7.68908671e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 4.16165 4.18595 4.13677 4.93672 5.04681 5.16762 4.25904 3.97510 4.53245 4.63373 4.82634 4.66996 2.55626 5.04430 3.96673 4.50319 4.48464 4.34451 5.06633 2.55230 2.54881 5.12715 3.97002 4.50013 4.42918 4.32445 4.77809 2.55552 2.55240 5.11879 4.51891 4.02559 4.00325 5.16844 4.55555 4.03554 4.01002 4.53695 4.24388 4.49063 3.97812 2.54974 1.82229 1.85018 2.69797 1.46970 1.49726 1.86267 1.55434 2.76671 1.50468 1.57244 1.55695 2.77776 1.33220 1.28290 1.30343 1.76382 1.68466 1.60024 2.71119 1.84395 1.76034 1.80802 2.61963 1.35275 1.45006 1.98215 1.64528 1.63484 1.49209 1.39790 2.79490 1.67732 1.78757 1.84936 2.74240 1.66194 1.61423 1.97229 1.68330 1.68296 1.73353 1.65380 1.40644 1.42018 2.78686 1.67962 1.78221 1.84252 2.70848 1.69302 1.64116 1.97347 1.74929 1.74562 1.76512 1.36902 2.66159 1.57898 1.71003 1.44196 2.70170 1.67325 1.72058 1.80932 1.88742 1.69840 1.70382 1.44283 1.60033 1.33164 2.67557 1.65267 1.66044 1.43330 2.66841 1.70452 1.70193 1.80174 1.89706 1.69182 1.71485 1.43413 1.58701 1.32983 2.73219 1.49534 1.64045 1.59115 2.69671 1.80086 1.72890 1.88931 1.67071 1.73574 1.71455 1.50907 1.52581 1.70994 -2.40815 2.41712 -0.26070 -1.71861 1.60199 0.14407 -3.12506 1.70021 -1.76741 3.05786 1.62653 0.17707 -2.64657 2.18716 -0.22661 -1.67607 -1.80247 3.03126 -3.13466 1.69907 -0.02965 -1.56134 1.79895 0.26725 -2.22352 2.52797 -2.91104 1.84045 -1.51559 -3.04729 2.99049 1.11603 -1.52276 -0.17852 0.91897 -0.88652 2.75100 -2.64634 1.42966 3.13609 -3.08029 -1.37386 -0.42410 1.28233 -1.28997 0.41647 -1.82320 1.29070 3.09430 -0.44680 1.47587 0.83027 -1.21302 -3.12039 3.10242 1.36044 1.42963 -0.31234 -1.40087 3.14034 -0.19156 -1.93354 -1.57172 3.08451 -0.68372 1.22213 1.54212 -3.05167 3.14099 -1.45281 0.63925 2.32864 -1.27571 0.41368 -1.64278 1.34060 3.04901 -0.46880 1.39490 0.36357 -1.43152 -3.09746 3.13710 2.10577 0.31067 -1.35526 3.01423 -1.42585 1.34661 -3.09347 -1.49644 0.34666 -0.13211 1.71099 -1.43580 -3.07307 -0.67035 1.34985 1.51508 -3.06769 3.13910 -1.44367 0.75172 2.45213 -1.27873 0.42168 -1.80366 1.33302 3.05217 -0.47809 1.37773 0.55051 -1.36599 3.02535 -0.46770 -1.29492 3.07176 1.17991 -1.50840 3.09152 1.28337 -0.39990 -0.36558 -2.04885 3.08232 1.39905 1.22434 0.41018 3.10800 -1.23531 -1.59298 3.01603 1.27217 -0.40200 -0.31802 -1.99219 3.05919 1.38502 1.03951 0.40830 3.07237 -1.26842 -1.53863 3.01582 1.25434 -0.47439 -0.73738 -2.46612 -3.12548 1.42897 1.43874 0.45357 -3.09709 -1.36669 1.60572 0.83107 -1.13199 -3.04406 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 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0.00008 0.00001 -0.00002 0.00234 -0.00034 -0.00024 0.00003 0.00016 0.00012 0.00012 -0.00002 -0.00005 -0.00060 0.00043 0.00003 -0.00029 0.00004 -0.00004 0.00014 0.00006 0.00012 -0.00010 0.00038 0.00041 0.00043 -0.00046 -0.00039 -0.00034 -0.00019 0.00022 0.00004 -0.00012 0.00005 -0.00025 0.00057 -0.00010 0.00009 -0.00046 0.00014 0.00039 0.00005 -0.00032 -0.00053 0.00117 0.00004 -0.00004 -0.00098 -0.00014 0.00043 -0.00013 -0.00002 -0.00038 -0.00001 0.00047 0.00030 -0.00104 0.00006 -0.00017 -0.00019 0.00033 -0.00037 -0.00047 0.00043 0.00055 0.00010 -0.00066 0.00037 0.00000 0.00033 -0.00026 -0.00045 -0.00022 -0.00040 0.00018 -0.00018 -0.00043 0.00010 -0.00017 0.00047 0.00013 0.00003 0.00022 -0.00017 -0.00018 0.00022 -0.00006 0.00007 0.00008 -0.00019 0.00017 0.00020 -0.00021 -0.00011 0.00014 -0.00001 0.00015 -0.00044 -0.00018 -0.00035 -0.00001 0.00008 -0.00059 0.00008 0.00056 -0.00021 0.00013 0.00005 0.00005 -0.00038 -0.00022 -0.00016 -0.00014 -0.00018 0.00042 -0.00118 -0.00101 0.00005 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-0.00001 -0.00011 -0.00007 -0.00017 0.00034 0.00022 0.00057 0.00025 0.00005 0.00002 0.00018 0.00015 -0.00020 -0.00023 0.00013 0.00010 -0.00008 -0.00017 -0.00010 -0.00013 0.00003 0.00002 -0.00004 -0.00005 0.00016 0.00015 0.00010 0.00009 -0.00002 0.00005 -0.00003 0.00004 -0.00000 0.00007 0.00009 0.00016 0.00047 0.00041 0.00047 0.00047 -0.00011 -0.00012 -0.00005 -0.00006 -0.00010 -0.00011 -0.00010 -0.00011 0.00004 0.00015 0.00017 0.00013 0.00007 0.00024 0.00010 0.00008 -0.00010 0.00008 -0.00006 -0.00008 -0.00010 -0.00015 -0.00006 -0.00011 0.00001 -0.00005 -0.00007 -0.00012 -0.00006 0.00011 0.00009 0.00010 0.00010 0.00003 0.00019 0.00011 0.00025 0.00017 0.00019 0.00011 -0.00024 -0.00010 -0.00011 -0.00016 -0.00002 0.00003 0.00000 0.00005 -0.00009 -0.00004 0.00002 0.00007 -0.00007 -0.00007 0.00001 0.00001 0.00003 0.00009 -0.00001 -0.00003 4.16165 4.18595 4.13678 4.93659 5.04708 5.16758 4.25902 3.97508 4.53241 4.63365 4.82648 4.67001 2.55626 5.04415 3.96673 4.50321 4.48457 4.34455 5.06643 2.55230 2.54881 5.12721 3.97003 4.50010 4.42922 4.32444 4.77802 2.55552 2.55240 5.11882 4.51880 4.02556 4.00323 5.16842 4.55558 4.03553 4.01003 4.53703 4.24386 4.49073 3.97814 2.54985 1.82236 1.85017 2.69793 1.46967 1.49721 1.86261 1.55430 2.76676 1.50475 1.57249 1.55692 2.77778 1.33220 1.28290 1.30344 1.76380 1.68470 1.60025 2.71128 1.84396 1.76035 1.80795 2.61959 1.35272 1.45009 1.98222 1.64526 1.63496 1.49215 1.39792 2.79480 1.67740 1.78756 1.84933 2.74242 1.66188 1.61416 1.97223 1.68341 1.68302 1.73354 1.65386 1.40640 1.42018 2.78685 1.67964 1.78223 1.84247 2.70843 1.69302 1.64118 1.97349 1.74943 1.74562 1.76514 1.36899 2.66156 1.57903 1.71001 1.44190 2.70169 1.67326 1.72060 1.80932 1.88743 1.69845 1.70380 1.44284 1.60035 1.33162 2.67563 1.65275 1.66037 1.43333 2.66840 1.70457 1.70187 1.80174 1.89702 1.69190 1.71485 1.43415 1.58703 1.32982 2.73222 1.49538 1.64039 1.59118 2.69677 1.80078 1.72888 1.88934 1.67071 1.73569 1.71455 1.50908 1.52579 1.70995 -2.40808 2.41718 -0.26059 -1.71852 1.60204 0.14411 -3.12504 1.70022 -1.76739 3.05787 1.62664 0.17715 -2.64628 2.18742 -0.22650 -1.67598 -1.80241 3.03129 -3.13460 1.69910 -0.02969 -1.56139 1.79897 0.26727 -2.22341 2.52807 -2.91107 1.84041 -1.51562 -3.04732 2.99046 1.11599 -1.52278 -0.17851 0.91870 -0.88679 2.75078 -2.64652 1.42968 3.13611 -3.08029 -1.37385 -0.42414 1.28230 -1.29003 0.41640 -1.82317 1.29078 3.09439 -0.44674 1.47586 0.83040 -1.21300 -3.12033 3.10244 1.36036 1.42958 -0.31250 -1.40087 3.14024 -0.19163 -1.93370 -1.57138 3.08473 -0.68315 1.22238 1.54217 -3.05165 3.14117 -1.45266 0.63905 2.32841 -1.27558 0.41378 -1.64285 1.34043 3.04891 -0.46893 1.39493 0.36359 -1.43156 -3.09751 3.13726 2.10592 0.31077 -1.35518 3.01421 -1.42580 1.34658 -3.09343 -1.49644 0.34673 -0.13203 1.71115 -1.43533 -3.07266 -0.66988 1.35032 1.51497 -3.06781 3.13905 -1.44373 0.75162 2.45202 -1.27883 0.42157 -1.80361 1.33317 3.05234 -0.47797 1.37780 0.55075 -1.36590 3.02543 -0.46780 -1.29485 3.07169 1.17983 -1.50849 3.09137 1.28330 -0.40002 -0.36557 -2.04889 3.08225 1.39893 1.22428 0.41029 3.10809 -1.23521 -1.59288 3.01605 1.27236 -0.40189 -0.31776 -1.99202 3.05938 1.38513 1.03927 0.40820 3.07226 -1.26858 -1.53865 3.01585 1.25434 -0.47434 -0.73747 -2.46615 -3.12546 1.42904 1.43868 0.45350 -3.09708 -1.36668 1.60575 0.83116 -1.13200 -3.04409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.000975 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.840616e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 14 16 17 17 17 17 22 22 22 22 27 27 27 27 30 3 8 13 18 23 28 4 5 6 28 29 22 34 9 10 11 18 19 27 32 33 14 15 16 23 24 17 35 36 18 19 20 21 23 24 25 26 28 29 30 31 37 2.2023 2.2151 2.1891 2.6124 2.6707 2.7346 2.2538 2.1035 2.3985 2.4521 2.554 2.4712 1.3527 2.6693 2.0991 2.383 2.3732 2.299 2.681 1.3506 1.3488 2.7132 2.1008 2.3814 2.3438 2.2884 2.5285 1.3523 1.3507 2.7087 2.3913 2.1303 2.1184 2.735 2.4107 2.1355 2.122 2.4008 2.2458 2.3763 2.1051 1.3493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 3 3 3 3 3 8 8 8 8 13 13 13 18 18 23 4 4 4 4 5 5 5 6 6 28 2 2 9 9 9 9 10 10 10 11 11 18 7 7 27 7 14 14 14 14 15 15 15 16 16 23 12 12 17 12 14 14 14 14 18 18 18 19 19 20 1 1 7 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 2 2 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 9 9 9 11 12 12 12 12 12 12 12 12 12 12 14 14 14 16 17 17 17 17 17 17 17 17 17 17 18 18 18 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 29 30 8 13 18 23 28 13 18 23 28 18 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 27 32 32 33 15 16 23 24 16 23 24 23 24 24 17 35 35 36 18 19 20 21 19 20 21 20 21 21 7 17 17 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 27 27 37 104.4095 106.0073 154.5824 84.2075 85.7867 106.7232 89.057 158.5209 86.2118 90.0942 89.2065 159.1536 76.3292 73.505 74.681 101.0594 96.5242 91.6872 155.3396 105.6505 100.8603 103.592 150.0935 77.5069 83.0826 113.5686 94.2676 93.6695 85.4902 80.0939 160.1359 96.1031 102.4205 105.9603 157.128 95.222 92.4884 113.0038 96.4462 96.4268 99.3237 94.7557 80.5832 81.3705 159.6752 96.2349 102.113 105.5688 155.1845 97.0032 94.0314 113.0714 100.2268 100.0166 101.1339 78.4389 152.4979 90.4687 97.9774 82.618 154.7959 95.8699 98.5818 103.6665 108.1412 97.3114 97.622 82.668 91.6923 76.2973 153.2992 94.6908 95.1362 82.1222 152.8884 97.6618 97.5132 103.232 108.6933 96.9344 98.2539 82.1694 90.9287 76.1938 156.5429 85.6766 93.991 91.166 154.5098 103.1819 99.0584 108.2498 95.7245 99.4508 98.2364 86.4635 87.4223 97.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 3 3 8 8 13 13 23 23 28 28 3 3 8 8 13 13 18 18 28 28 3 3 8 8 13 13 18 18 23 23 5 6 28 29 4 5 28 29 4 4 5 5 6 6 29 29 4 5 6 28 2 2 2 2 10 10 11 11 18 18 19 19 9 10 18 19 9 9 10 10 11 11 19 19 9 10 11 18 7 7 7 7 32 32 32 32 15 15 16 16 23 23 24 24 14 15 23 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 12 35 35 35 35 14 14 19 19 20 20 21 21 14 18 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 29 29 30 30 31 31 9 28 30 31 9 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 9 9 9 9 9 9 9 9 11 11 11 11 18 18 18 18 18 18 18 18 19 19 19 19 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 16 16 16 16 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 7 17 7 17 7 17 7 17 7 17 12 22 12 22 12 22 12 22 12 22 2 27 2 27 2 27 2 27 2 27 22 22 22 22 34 34 34 34 1 27 1 27 1 27 1 27 27 27 27 27 23 24 25 26 27 32 27 32 27 32 27 32 33 33 33 33 1 17 1 17 1 17 1 17 17 17 17 17 28 29 30 31 28 29 30 31 17 35 17 35 17 35 17 35 36 36 36 36 1 22 1 22 1 22 1 22 22 22 22 22 18 19 20 21 18 19 20 21 1 7 1 7 1 7 1 7 7 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 1 2 1 2 1 2 2 2 2 2 37 37 37 -137.977 138.4906 -14.9369 -98.4693 91.787 8.2546 -179.0526 97.415 -101.2652 175.2024 93.1932 10.1455 -151.637 125.3152 -12.9838 -96.0316 -103.2738 173.6785 -179.6028 97.3495 -1.6986 -89.4583 103.072 15.3123 -127.3983 144.842 -166.7902 105.4501 -86.8371 -174.5968 171.3427 63.9441 -87.2477 -10.2284 52.6534 -50.7939 157.6207 -151.6241 81.9133 179.6846 -176.4877 -78.7164 -24.2991 73.4722 -73.9096 23.8617 -104.4618 73.9518 177.2902 -25.5996 84.5612 47.5711 -69.5011 -178.7851 177.7553 77.9474 81.9119 -17.8959 -80.2637 179.9285 -10.9755 -110.7834 -90.0529 176.7293 -39.1744 70.0232 88.3572 -174.8478 179.9654 -83.2396 36.6261 133.421 -73.093 23.702 -94.1242 76.8108 174.6955 -26.8603 79.922 20.831 -82.0203 -177.4715 179.7425 120.6515 17.8002 -77.651 172.7028 -81.6953 77.1552 -177.2429 -85.7398 19.8621 -7.5696 98.0323 -82.2655 -176.074 -38.4082 77.3408 86.8079 -175.7656 179.8573 -82.7163 43.0705 140.4969 -73.266 24.1604 -103.3419 76.3763 174.8766 -27.3928 78.9384 31.5421 -78.2657 173.3396 -26.7973 -74.1935 175.9986 67.604 -86.4248 177.1309 73.5315 -22.9127 -20.946 -117.3902 176.6039 80.1597 70.1492 23.5016 178.0752 -70.7782 -91.2712 172.8056 72.8902 -23.033 -18.221 -114.1441 175.2789 79.3558 59.5595 23.394 176.0336 -72.6754 -88.1569 172.7939 71.8686 -27.1806 -42.2488 -141.298 -179.0768 81.8739 82.4339 25.9875 -177.4501 -78.3056 92.0011 47.617 -64.8581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 32 33 34 35 36 37 S 3 1.00 1.3010701000e+01 1.9622572000e+00 4.4453796000e-01 1.9682158000e-02 1.3796524000e-01 4.7831935000e-01 S 1 1.00 1.2194962000e-01 1.0000000000e+00 P 1 1.00 8.0000000000e-01 1.0000000000e+00 3 4 5 6 8 9 10 11 13 14 15 16 18 19 20 21 23 24 25 26 28 29 30 31 S 5 1.00 9.1849303010e+03 1.3815105503e+03 3.1387147580e+02 8.8053870623e+01 2.7039914905e+01 -2.2294387756e-03 -1.6683029937e-02 -7.5262436116e-02 -1.9376827038e-01 -1.7718020803e-01 S 3 1.00 4.5648731303e+01 4.9664522326e+00 2.0116242047e+00 -1.0736062573e-01 6.5066293018e-01 5.9712155354e-01 S 1 1.00 3.5661077013e-01 1.0000000000e+00 S 1 1.00 1.3507221477e-01 1.0000000000e+00 P 5 1.00 2.6198233439e+02 6.1306894736e+01 1.9103729887e+01 6.6567720378e+00 2.3959635161e+00 -9.2729929822e-03 -6.6547669241e-02 -2.4828595903e-01 -4.8703847402e-01 -3.9337850312e-01 P 1 1.00 6.1776161679e-01 1.0000000000e+00 P 1 1.00 1.6993376871e-01 1.0000000000e+00 D 1 1.00 5.5000000000e-01 1.0000000000e+00 1 2 7 12 17 22 27 S 2 1.00 1.4000000000e+01 1.2500000000e+01 -2.2490043406e-01 3.3151248555e-01 S 1 1.00 4.0921501803e+00 1.0000000000e+00 S 1 1.00 9.7053602586e-01 1.0000000000e+00 S 1 1.00 4.4217620170e-01 1.0000000000e+00 S 1 1.00 9.2915024334e-02 1.0000000000e+00 S 1 1.00 3.5016314389e-02 1.0000000000e+00 P 4 1.00 8.8931117915e+00 5.4689112270e+00 1.3548473007e+00 6.5494867461e-01 6.9994449475e-02 -2.3547141883e-01 4.6315460007e-01 4.8820184710e-01 P 1 1.00 3.0428197472e-01 1.0000000000e+00 P 1 1.00 1.0000000000e-01 1.0000000000e+00 P 1 1.00 3.3000000000e-02 1.0000000000e+00 D 3 1.00 5.0044445497e+00 1.7736823324e+00 7.6950591696e-01 -2.1587364862e-02 2.0958680086e-01 4.3730880599e-01 D 1 1.00 3.1530878939e-01 1.0000000000e+00 D 1 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2.73833 2.74513 2.74761 2.76111 2.80079 2.80544 2.81324 2.82149 2.82411 2.82860 2.83250 2.83946 2.84478 2.85665 2.86232 2.86575 2.86991 2.87996 2.89581 2.90198 3.02875 3.03073 3.03760 3.04773 3.05435 3.06010 3.08031 24.63128 24.66429 24.69600 24.73259 24.74495 24.83041 24.83525 84.82904 84.85044 84.86023 84.86846 84.87525 84.90674 84.90831 1-A. 0.2067 4.5011 0.3478 4.5193 -482.8896 -465.8036 -476.1551 7.5807 -4.5844 -2.0635 -7.9401 9.1458 -1.2057 7.5807 -4.5844 -2.0635 -76.5537 136.7950 3.8315 23.4496 20.6199 18.7159 11.4043 -4.3698 -15.6453 -0.5800 -24313.6911 -23718.8288 -4492.4517 82.7230 -86.7041 206.9664 -61.8435 -50.9659 2.6735 -8205.6378 -4851.6251 -4672.7649 106.8530 -59.0491 -11.2254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.140000000001 AuxInfo=1/1/N:1;22;2;7;12;17;27;6;11;14;16;30;9;3;4;5;8;10;13;15;18;19;20;21;23;24;25;26;28;29;31/CRV:;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:37nMoMoS1SS1SMoS1S3S1SMoS1SS1SMoSSS1S1MoSSS1S1MoSSSS1HHHHHH/rB:;s1;s2;s2;s2;;s1;s7;s7;s7;;s1;;s12;s12;s14;s1s7;s7s17;s17;s17;s4;s1s12;s12s22;s22;s22;s9;s2s27;s2s27;s27;s27;s9;s11;s6;s14;s16;s30;/rC:.1416,.0312,-.7238;-3.4446,1.2691,.4163;-1.8687,-.337,-1.5444;-3.6482,-.7531,1.3905;-4.4553,2.4878,1.8012;-5.0075,.8745,-1.3598;3.0958,2.157,.1639;.745,1.9762,-1.5954;1.2116,3.5786,1.4106;4.5637,2.5905,1.6005;3.4397,4.1158,-1.1488;.2963,-3.6366,.0889;1.4437,-1.488,-1.6118;2.5151,-2.8413,1.4327;-.1938,-5.1611,1.4488;1.9411,-4.8757,-1.1069;3.8714,-1.1182,.174;1.8754,.402,1.1948;4.0841,.7231,-1.3369;4.6906,-2.6438,-1.0667;5.2774,-.6809,1.6971;-2.8939,-2.6204,-.0417;-.59,-1.7376,1.1386;-1.3287,-3.7038,-1.5209;-4.5093,-2.4415,-1.427;-3.3669,-4.1396,1.3622;-1.1183,3.6204,.0848;-1.133,1.4955,1.2022;-2.6696,2.9139,-1.3773;-.1418,5.354,-1.2144;-2.0532,4.8986,1.4718;1.6407,4.7918,1.0004;2.5679,3.8657,-2.1471;-6.0024,.4797,-.5326;1.9539,-2.054,2.3782;2.3958,-3.941,-1.9694;.3677,4.5854,-2.1994;/R:/0/N:17,12,22,1,7,2,27,14,20,21,16,15,25,26,3,8,13,11,10,6,5,30,31,24,19,23,4,18,9,28,29/E:(9,10)(13,14)(15,16,17)(30,31)/CRV:9.1,10.1,12.1,13.1,14.1,15.1,16.1,17.1,19.1,21.1,23.1,29.3 0.000000 3.961393 0.000000 2.202250 2.984506 0.000000 4.409934 2.253785 3.457385 0.000000 5.791486 2.103530 5.085588 3.365004 0.000000 5.256287 2.398468 3.369607 3.472837 3.591601 0.000000 3.746267 6.605233 5.812414 7.446750 7.733610 8.344484 0.000000 2.215111 4.701002 3.490634 5.971951 6.232263 5.861792 2.941816 0.000000 4.276005 5.291750 5.792352 6.510049 5.784074 7.325581 2.669326 3.438171 0.000000 5.613151 8.202511 7.735338 8.868943 9.021747 10.164427 2.099104 5.017303 3.499823 0.000000 5.267076 7.612295 6.939905 8.966152 8.583905 9.050198 2.382985 3.469688 3.435636 3.338936 0.000000 3.759970 6.177938 4.271092 5.056445 7.938344 7.111887 6.434931 5.877226 7.392092 7.698852 8.456514 0.000000 2.189086 5.967386 3.507254 5.956561 7.890061 6.874785 4.378237 3.534039 5.904153 6.057054 5.966701 2.970720 0.000000 4.305326 7.310725 5.861083 6.507594 8.781882 8.842797 5.189409 5.959133 6.550934 5.807736 7.478017 2.713171 3.499755 0.000000 5.638515 7.278771 5.919148 5.600588 8.762957 8.215087 8.125683 7.815974 8.852025 9.096401 10.296160 2.100843 5.053697 3.566508 0.000000 5.240528 8.311689 5.941852 7.380606 10.178015 9.022854 7.239284 6.972671 8.851267 8.363780 9.115641 2.381365 3.461021 3.304233 3.342322 0.000000 4.004884 7.699486 6.042485 7.626115 9.218721 9.228153 3.365786 4.741381 5.537474 4.033468 5.415816 4.373905 3.036411 2.528454 5.873364 4.414268 0.000000 2.612398 5.446112 4.697560 5.646434 6.692923 7.356849 2.373169 3.397184 3.252329 3.490138 4.661729 4.475131 3.411089 3.314388 5.940910 5.758185 2.708748 0.000000 4.049506 7.749442 6.050002 8.331055 9.267337 9.092954 2.299014 3.575918 4.894297 3.513638 3.458517 5.948737 3.454957 4.778857 7.790032 5.999325 2.391303 3.375079 0.000000 5.288415 9.148326 6.969477 8.896551 10.872250 10.320762 5.206299 6.098526 7.547106 5.876102 6.874866 4.650960 3.489360 3.319516 6.043407 3.541605 2.130253 4.724111 3.431704 0.000000 5.722285 9.028635 7.854386 8.931135 10.236027 10.841721 3.894011 6.200254 5.895428 3.349780 5.872354 6.011117 5.128102 3.516751 7.075886 6.048938 2.118426 3.605379 3.549628 3.440336 0.000000 4.087784 3.954816 2.919396 2.471237 5.650447 4.291670 7.664304 6.064938 7.575664 9.244744 9.312118 3.350682 4.749885 5.610711 3.995917 5.440434 6.933423 5.780104 7.845302 7.653495 8.576408 0.000000 2.670659 4.208384 3.285596 3.222608 5.764825 5.707815 5.450023 4.800944 5.619718 6.745834 7.465445 2.343820 3.429662 3.308543 3.460280 4.614826 4.606343 3.264842 5.833570 5.793944 5.987893 2.735021 0.000000 4.092319 5.740947 3.409864 4.750024 7.690713 5.875349 7.534137 6.047120 8.250991 9.169583 9.166323 2.288403 3.550162 4.923678 3.497282 3.498077 6.049720 5.873546 6.994968 6.128798 7.945665 2.410695 3.388868 0.000000 5.314074 4.277794 3.378739 3.395670 5.892570 3.353892 9.028556 6.866740 8.776199 10.807673 10.308359 5.178794 6.031659 7.594732 5.855712 6.901831 8.634275 7.464815 9.158053 9.209191 10.422993 2.135513 4.736936 3.423177 0.000000 5.835796 5.491344 5.015285 3.398363 6.730553 5.936502 9.102161 7.940909 8.974151 10.404108 10.990301 3.910616 6.246321 6.023978 3.334514 5.900229 7.933077 6.938005 9.297771 8.547539 9.316568 2.122013 3.678430 3.557559 3.459497 0.000000 3.888844 3.324214 4.344897 5.218453 3.919732 4.975234 4.461652 2.999671 2.680986 5.970128 4.747879 7.393558 5.961364 7.534722 8.934728 9.108437 6.881810 4.533420 6.122163 8.620291 7.874334 6.489646 5.486111 7.501030 7.108526 8.179599 0.000000 2.734587 2.452062 3.382744 3.378992 3.518683 4.686296 4.404334 3.403566 3.143199 5.814598 5.770854 5.442441 4.843430 5.671810 6.727000 7.441364 5.738685 3.200917 5.853374 7.496400 6.787812 4.646301 3.278949 5.872431 5.814808 6.063854 2.400848 0.000000 4.079185 2.553989 3.352290 4.697311 3.670529 3.102465 6.015701 3.547744 4.824698 7.828942 6.230622 7.338639 6.029209 8.240165 8.906285 9.055950 7.838996 5.795017 7.100354 9.228112 9.248219 5.697538 5.682508 6.753675 5.662814 7.598899 2.245763 3.320687 0.000000 5.352844 5.500434 5.956382 7.508451 5.992959 6.615371 4.754211 3.512965 3.445883 6.140132 3.789999 9.095130 7.034555 9.012736 10.847238 10.440158 7.740969 5.864728 6.270461 9.345502 8.617639 8.517026 7.485198 9.140335 8.938175 10.352270 2.376338 4.659485 3.517224 0.000000 5.773112 4.027869 6.045060 5.872981 3.419136 5.739275 5.978206 5.077151 3.522057 7.009023 6.136116 8.960006 7.907294 8.987615 10.230104 10.869273 8.543249 5.977414 7.936653 10.431242 9.215150 7.715703 6.803740 9.136813 8.265146 9.133872 2.105131 3.535641 3.526475 3.328138 0.000000 5.280436 6.213778 6.715330 7.672642 6.565846 8.069352 3.123940 3.932904 1.350620 3.707980 2.883136 8.583422 6.804273 7.695143 10.130429 9.899037 6.370763 4.400287 5.290331 8.298347 6.607626 8.751446 6.901260 9.346015 9.799746 10.245802 3.134084 4.312716 5.268659 2.898044 3.725374 0.000000 4.755595 7.033010 6.140705 8.513906 8.173880 8.182530 2.922200 2.682795 3.818251 4.433234 1.348773 8.151304 5.496592 7.602724 10.101476 8.825328 5.650272 4.862565 3.582087 6.931537 6.541423 8.736803 7.222492 8.536478 9.507130 10.565089 4.316172 5.525576 5.378672 3.229114 5.959652 3.409427 0.000000 6.163248 2.839957 4.333426 3.280254 3.445606 1.352715 9.277659 6.992549 8.088229 10.983911 10.136724 7.550076 7.776904 9.350891 8.335695 9.597371 10.027182 8.065269 10.121460 11.152670 11.556442 4.417482 6.083007 6.349927 3.400460 5.645755 5.839435 5.268013 4.212576 7.653121 6.256162 8.908418 9.355234 0.000000 4.153973 6.635977 5.739966 5.835363 7.876457 8.426750 4.892811 5.787388 5.763129 5.384030 7.260477 3.239279 4.062119 1.352323 3.889778 4.484223 3.067787 2.727439 5.104154 4.439072 3.659938 5.447748 2.847500 5.357268 7.510168 5.804542 6.848148 4.848795 7.756374 8.495746 8.075735 6.990079 7.476518 8.842783 0.000000 4.734105 8.182087 5.599553 7.614561 10.123447 8.852651 6.498226 6.154561 8.328926 7.752761 8.165509 2.955911 2.655476 3.577448 4.458588 1.350671 3.839281 5.398621 5.000440 2.786386 5.689926 5.782789 4.840432 3.758891 7.086798 6.659359 8.587387 7.215725 8.543953 9.664704 10.477305 9.254802 7.810594 9.598783 4.760049 0.000000 4.792601 5.689756 5.446100 7.583773 6.607998 6.585487 4.350334 2.704640 3.841597 6.002092 3.280481 8.534797 6.195941 8.541659 10.422033 9.653073 7.102139 5.594135 5.428967 8.498947 8.186681 8.198540 7.213844 8.488109 8.588308 10.136961 2.890832 4.834311 3.563011 1.349263 4.408650 3.449943 2.315532 7.759654 8.219059 8.767317 0.000000 H6Mo7S24 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.140000000001 AuxInfo=1/1/N:1;22;2;7;12;17;27;6;11;14;16;30;9;3;4;5;8;10;13;15;18;19;20;21;23;24;25;26;28;29;31/CRV:;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:37nMoMoS1SS1SMoS1S3S1SMoS1SS1SMoSSS1S1MoSSS1S1MoSSSS1HHHHHH/rB:;s1;s2;s2;s2;;s1;s7;s7;s7;;s1;;s12;s12;s14;s1s7;s7s17;s17;s17;s4;s1s12;s12s22;s22;s22;s9;s2s27;s2s27;s27;s27;s9;s11;s6;s14;s16;s30;/rC:.1178,.0061,-.7493;-3.3353,1.5707,.3999;-1.9229,-.1882,-1.5542;-3.7124,-.4159,1.3952;-4.2233,2.8879,1.7787;-4.9394,1.3012,-1.3628;3.2564,1.8668,.0998;.8869,1.881,-1.6436;1.5156,3.4631,1.3435;4.767,2.1806,1.5232;3.7653,3.7747,-1.2344;-.0508,-3.6531,.0988;1.2726,-1.6319,-1.6299;2.2394,-3.0473,1.4214;-.6662,-5.1149,1.4766;1.4682,-5.0457,-1.0945;3.7358,-1.4644,.1376;1.8909,.2379,1.1552;4.1022,.3362,-1.3927;4.4067,-3.0687,-1.0929;5.1857,-1.1406,1.6478;-3.1381,-2.3565,-.0229;-.7564,-1.6727,1.1349;-1.6863,-3.5895,-1.5006;-4.7404,-2.0466,-1.4002;-3.7356,-3.8142,1.3988;-.8102,3.701,.0313;-1.0074,1.5965,1.1697;-2.4285,3.1227,-1.4145;.3087,5.328,-1.2908;-1.6174,5.0707,1.4111;2.0488,4.629,.9188;2.8678,3.5943,-2.2249;-5.9599,1.0049,-.5258;1.7573,-2.2041,2.3624;1.9989,-4.1636,-1.969;.7406,4.5077,-2.2712;/R:/0/N:17,12,22,1,7,2,27,14,20,21,16,15,25,26,3,8,13,11,10,6,5,30,31,24,19,23,4,18,9,28,29/E:(9,10)(13,14)(15,16,17)(30,31)/CRV:9.1,10.1,12.1,13.1,14.1,15.1,16.1,17.1,19.1,21.1,23.1,29.3 0.0397606 0.0377438 0.0220930 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 952 952 952 952 952 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 952 952 952 952 952 MxSgAt= 37 MxSgA2= 37. 1 -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 32 33 34 35 36 37 Mo Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S H H H H H H 95 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 1 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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NGot= 14763950080 LenX= 14761980002 LenY= 14761012730 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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2.56987 2.57253 2.57656 2.57832 2.58100 2.58348 2.58462 2.58872 2.59431 2.59941 2.60017 2.60678 2.61407 2.61864 2.62035 2.62491 2.62890 2.63859 2.64040 2.64984 2.65873 2.66249 2.67239 2.67431 2.69086 2.69404 2.69918 2.71414 2.71780 2.72758 2.73271 2.74412 2.76207 2.79667 2.80830 2.81727 2.81942 2.81982 2.82669 2.83169 2.83679 2.84240 2.85292 2.86143 2.86298 2.87239 2.87437 2.87894 2.89552 2.90250 3.01583 3.02810 3.03916 3.04786 3.05875 3.06253 3.08001 24.66059 24.67433 24.69622 24.74339 24.79649 24.81099 24.83704 84.84642 84.85148 84.86035 84.87481 84.89168 84.89782 84.90795 1-A. -1.48125936e-01 7.92422427e-01 9.61859953e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3765 2.0141 0.2445 2.0636 -474.3291 -476.0922 -472.5055 2.0933 -5.4919 -2.3321 -0.0202 -1.7833 1.8034 2.0933 -5.4919 -2.3321 -113.7198 20.5552 -6.6776 8.2395 42.3871 22.8515 20.9714 -0.0216 1.0987 -7.1276 -24156.1694 -23685.7906 -4412.4218 -62.6789 -45.0675 117.9375 36.9938 -67.5969 -53.3126 -8144.1384 -4849.2071 -4560.8419 100.5137 -80.2036 12.2202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -10036.4942527 0. 0. 0. 4.101E-9 9.224E-6 -0.2564625,-0.9961705,1.2526329,1.6994855,-3.9042876,-2.1054169 C01 [X(H6Mo7S24)] -0.2190794 0.7749924 0.1025537 0.000001542 0.000015631 0.000002208 0.000003492 -0.000012208 0.000013136 0.000001674 0.000008031 0.000005071 -0.000004866 0.000008618 0.000001616 0.000003044 0.000000057 -0.000008975 0.000009271 0.000009070 -0.000004409 -0.000014063 0.000004113 0.000032030 0.000019843 -0.000005090 -0.000006822 0.000009589 -0.000003644 0.000004924 0.000000737 -0.000011463 0.000005646 0.000005887 -0.000001108 -0.000005893 0.000002702 -0.000018185 -0.000007811 -0.000001803 -0.000002013 -0.000003421 -0.000007263 0.000011043 -0.000003563 -0.000011235 -0.000003056 -0.000006030 -0.000004098 0.000007331 0.000000134 0.000006465 -0.000011945 -0.000000309 0.000000455 0.000005695 -0.000012613 -0.000005060 -0.000009128 0.000007109 -0.000003854 0.000006039 0.000006344 -0.000005764 -0.000003828 0.000001967 0.000007236 0.000001273 -0.000002069 -0.000009180 -0.000001123 -0.000000303 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Gaussian 16 GINC-C0215 RABBANI15 Checking optimization ES64L-G16RevC.02 105 C1[X(H6Mo7S24)] UM06L Gen/Auto Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/Gen/Auto Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.140000000001 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Checking optimization Redundant internal coordinates found in file. (old form). 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 98 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 1 1 1 1 1 1 97.9055000 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 206.6400000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "01.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 1 1 2 2 2 2 2 4 6 7 7 7 7 7 9 9 11 12 12 12 12 12 14 14 16 17 17 17 17 22 22 22 22 27 27 27 27 30 3 8 13 18 23 28 4 5 6 28 29 22 34 9 10 11 18 19 27 32 33 14 15 16 23 24 17 35 36 18 19 20 21 23 24 25 26 28 29 30 31 37 2.2023 2.2151 2.1891 2.6124 2.6707 2.7346 2.2538 2.1035 2.3985 2.4521 2.554 2.4712 1.3527 2.6693 2.0991 2.383 2.3732 2.299 2.681 1.3506 1.3488 2.7132 2.1008 2.3814 2.3438 2.2884 2.5285 1.3523 1.3507 2.7087 2.3913 2.1303 2.1184 2.735 2.4107 2.1355 2.122 2.4008 2.2458 2.3763 2.1051 1.3493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 3 3 3 3 3 8 8 8 8 13 13 13 18 18 23 4 4 4 4 5 5 5 6 6 28 2 2 9 9 9 9 10 10 10 11 11 18 7 7 27 7 14 14 14 14 15 15 15 16 16 23 12 12 17 12 14 14 14 14 18 18 18 19 19 20 1 1 7 7 4 4 4 4 23 23 23 24 24 25 1 1 12 12 9 9 9 9 28 28 28 29 29 30 1 1 2 2 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 6 7 7 7 7 7 7 7 7 7 7 9 9 9 11 12 12 12 12 12 12 12 12 12 12 14 14 14 16 17 17 17 17 17 17 17 17 17 17 18 18 18 19 22 22 22 22 22 22 22 22 22 22 23 23 23 24 27 27 27 27 27 27 27 27 27 27 28 28 28 29 30 8 13 18 23 28 13 18 23 28 18 23 28 23 28 28 5 6 28 29 6 28 29 28 29 29 22 34 10 11 18 19 11 18 19 18 19 19 27 32 32 33 15 16 23 24 16 23 24 23 24 24 17 35 35 36 18 19 20 21 19 20 21 20 21 21 7 17 17 17 23 24 25 26 24 25 26 25 26 26 12 22 22 22 28 29 30 31 29 30 31 30 31 31 2 27 27 27 37 104.4095 106.0073 154.5824 84.2075 85.7867 106.7232 89.057 158.5209 86.2118 90.0942 89.2065 159.1536 76.3292 73.505 74.681 101.0594 96.5242 91.6872 155.3396 105.6505 100.8603 103.592 150.0935 77.5069 83.0826 113.5686 94.2676 93.6695 85.4902 80.0939 160.1359 96.1031 102.4205 105.9603 157.128 95.222 92.4884 113.0038 96.4462 96.4268 99.3237 94.7557 80.5832 81.3705 159.6752 96.2349 102.113 105.5688 155.1845 97.0032 94.0314 113.0714 100.2268 100.0166 101.1339 78.4389 152.4979 90.4687 97.9774 82.618 154.7959 95.8699 98.5818 103.6665 108.1412 97.3114 97.622 82.668 91.6923 76.2973 153.2992 94.6908 95.1362 82.1222 152.8884 97.6618 97.5132 103.232 108.6933 96.9344 98.2539 82.1694 90.9287 76.1938 156.5429 85.6766 93.991 91.166 154.5098 103.1819 99.0584 108.2498 95.7245 99.4508 98.2364 86.4635 87.4223 97.9725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 3 3 8 8 13 13 23 23 28 28 3 3 8 8 13 13 18 18 28 28 3 3 8 8 13 13 18 18 23 23 5 6 28 29 4 5 28 29 4 4 5 5 6 6 29 29 4 5 6 28 2 2 2 2 10 10 11 11 18 18 19 19 9 10 18 19 9 9 10 10 11 11 19 19 9 10 11 18 7 7 7 7 32 32 32 32 15 15 16 16 23 23 24 24 14 15 23 24 14 14 15 15 16 16 24 24 14 15 16 23 12 12 12 12 35 35 35 35 14 14 19 19 20 20 21 21 14 18 20 21 4 4 24 24 25 25 26 26 4 23 25 26 9 9 29 29 30 30 31 31 9 28 30 31 9 28 29 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 4 4 4 4 6 6 6 6 28 28 28 28 28 28 28 28 29 29 29 29 22 22 22 22 9 9 9 9 9 9 9 9 11 11 11 11 18 18 18 18 18 18 18 18 19 19 19 19 27 27 27 27 27 27 27 27 14 14 14 14 14 14 14 14 16 16 16 16 23 23 23 23 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 7 17 7 17 7 17 7 17 7 17 12 22 12 22 12 22 12 22 12 22 2 27 2 27 2 27 2 27 2 27 22 22 22 22 34 34 34 34 1 27 1 27 1 27 1 27 27 27 27 27 23 24 25 26 27 32 27 32 27 32 27 32 33 33 33 33 1 17 1 17 1 17 1 17 17 17 17 17 28 29 30 31 28 29 30 31 17 35 17 35 17 35 17 35 36 36 36 36 1 22 1 22 1 22 1 22 22 22 22 22 18 19 20 21 18 19 20 21 1 7 1 7 1 7 1 7 7 7 7 7 1 12 1 12 1 12 1 12 12 12 12 12 1 2 1 2 1 2 1 2 2 2 2 2 37 37 37 37 -137.977 138.4906 -14.9369 -98.4693 91.787 8.2546 -179.0526 97.415 -101.2652 175.2024 93.1932 10.1455 -151.637 125.3152 -12.9838 -96.0316 -103.2738 173.6785 -179.6028 97.3495 -1.6986 -89.4583 103.072 15.3123 -127.3983 144.842 -166.7902 105.4501 -86.8371 -174.5968 171.3427 63.9441 -87.2477 -10.2284 52.6534 -50.7939 157.6207 -151.6241 81.9133 179.6846 -176.4877 -78.7164 -24.2991 73.4722 -73.9096 23.8617 -104.4618 73.9518 177.2902 -25.5996 84.5612 47.5711 -69.5011 -178.7851 177.7553 77.9474 81.9119 -17.8959 -80.2637 179.9285 -10.9755 -110.7834 -90.0529 176.7293 -39.1744 70.0232 88.3572 -174.8478 179.9654 -83.2396 36.6261 133.421 -73.093 23.702 -94.1242 76.8108 174.6955 -26.8603 79.922 20.831 -82.0203 -177.4715 179.7425 120.6515 17.8002 -77.651 172.7028 -81.6953 77.1552 -177.2429 -85.7398 19.8621 -7.5696 98.0323 -82.2655 -176.074 -38.4082 77.3408 86.8079 -175.7656 179.8573 -82.7163 43.0705 140.4969 -73.266 24.1604 -103.3419 76.3763 174.8766 -27.3928 78.9384 31.5421 -78.2657 173.3396 -26.7973 -74.1935 175.9986 67.604 -86.4248 177.1309 73.5315 -22.9127 -20.946 -117.3902 176.6039 80.1597 70.1492 23.5016 178.0752 -70.7782 -91.2712 172.8056 72.8902 -23.033 -18.221 -114.1441 175.2789 79.3558 59.5595 23.394 176.0336 -72.6754 -88.1569 172.7939 71.8686 -27.1806 -42.2488 -141.298 -179.0768 81.8739 82.4339 25.9875 -177.4501 -78.3056 92.0011 47.617 -64.8581 -174.4115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00109 0.00159 0.00205 0.00308 0.00369 0.00429 0.00584 0.00633 0.00651 0.00710 0.00740 0.00794 0.00844 0.00979 0.01124 0.01172 0.01223 0.01229 0.01320 0.01501 0.01529 0.01602 0.01904 0.02037 0.02278 0.02341 0.02513 0.02659 0.02824 0.02887 0.03123 0.03232 0.03368 0.03624 0.03685 0.03972 0.03986 0.04274 0.04298 0.04410 0.04666 0.04938 0.05082 0.05156 0.05361 0.05382 0.05571 0.05691 0.05899 0.06032 0.06068 0.06392 0.06448 0.06584 0.06717 0.06864 0.07481 0.07633 0.08027 0.08275 0.08345 0.08679 0.08812 0.09062 0.09157 0.09294 0.09619 0.09759 0.10063 0.10412 0.10792 0.11224 0.11435 0.11620 0.12027 0.12354 0.12410 0.13367 0.13994 0.14373 0.15174 0.15349 0.16046 0.16875 0.17784 0.20295 0.20823 0.22221 0.23983 0.24637 0.24730 0.25594 0.26315 0.26486 0.26702 0.26883 0.27132 0.27602 0.28095 0.28386 0.28459 0.28734 0.29787 0.30853 0.33025 Angle between quadratic step and forces= 67.65 degrees. 1 2 0.00045312 0.00000026 0.00000027 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 4.16165 4.18595 4.13677 4.93672 5.04681 5.16762 4.25904 3.97510 4.53245 4.63373 4.82634 4.66996 2.55626 5.04430 3.96673 4.50319 4.48464 4.34451 5.06633 2.55230 2.54881 5.12715 3.97002 4.50013 4.42918 4.32445 4.77809 2.55552 2.55240 5.11879 4.51891 4.02559 4.00325 5.16844 4.55555 4.03554 4.01002 4.53695 4.24388 4.49063 3.97812 2.54974 1.82229 1.85018 2.69797 1.46970 1.49726 1.86267 1.55434 2.76671 1.50468 1.57244 1.55695 2.77776 1.33220 1.28290 1.30343 1.76382 1.68466 1.60024 2.71119 1.84395 1.76034 1.80802 2.61963 1.35275 1.45006 1.98215 1.64528 1.63484 1.49209 1.39790 2.79490 1.67732 1.78757 1.84936 2.74240 1.66194 1.61423 1.97229 1.68330 1.68296 1.73353 1.65380 1.40644 1.42018 2.78686 1.67962 1.78221 1.84252 2.70848 1.69302 1.64116 1.97347 1.74929 1.74562 1.76512 1.36902 2.66159 1.57898 1.71003 1.44196 2.70170 1.67325 1.72058 1.80932 1.88742 1.69840 1.70382 1.44283 1.60033 1.33164 2.67557 1.65267 1.66044 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6.507594 8.781882 8.842797 5.189409 5.959133 6.550934 5.807736 7.478017 2.713171 3.499755 0.000000 5.638515 7.278771 5.919148 5.600588 8.762957 8.215087 8.125683 7.815974 8.852025 9.096401 10.296160 2.100843 5.053697 3.566508 0.000000 5.240528 8.311689 5.941852 7.380606 10.178015 9.022854 7.239284 6.972671 8.851267 8.363780 9.115641 2.381365 3.461021 3.304233 3.342322 0.000000 4.004884 7.699486 6.042485 7.626115 9.218721 9.228153 3.365786 4.741381 5.537474 4.033468 5.415816 4.373905 3.036411 2.528454 5.873364 4.414268 0.000000 2.612398 5.446112 4.697560 5.646434 6.692923 7.356849 2.373169 3.397184 3.252329 3.490138 4.661729 4.475131 3.411089 3.314388 5.940910 5.758185 2.708748 0.000000 4.049506 7.749442 6.050002 8.331055 9.267337 9.092954 2.299014 3.575918 4.894297 3.513638 3.458517 5.948737 3.454957 4.778857 7.790032 5.999325 2.391303 3.375079 0.000000 5.288415 9.148326 6.969477 8.896551 10.872250 10.320762 5.206299 6.098526 7.547106 5.876102 6.874866 4.650960 3.489360 3.319516 6.043407 3.541605 2.130253 4.724111 3.431704 0.000000 5.722285 9.028635 7.854386 8.931135 10.236027 10.841721 3.894011 6.200254 5.895428 3.349780 5.872354 6.011117 5.128102 3.516751 7.075886 6.048938 2.118426 3.605379 3.549628 3.440336 0.000000 4.087784 3.954816 2.919396 2.471237 5.650447 4.291670 7.664304 6.064938 7.575664 9.244744 9.312118 3.350682 4.749885 5.610711 3.995917 5.440434 6.933423 5.780104 7.845302 7.653495 8.576408 0.000000 2.670659 4.208384 3.285596 3.222608 5.764825 5.707815 5.450023 4.800944 5.619718 6.745834 7.465445 2.343820 3.429662 3.308543 3.460280 4.614826 4.606343 3.264842 5.833570 5.793944 5.987893 2.735021 0.000000 4.092319 5.740947 3.409864 4.750024 7.690713 5.875349 7.534137 6.047120 8.250991 9.169583 9.166323 2.288403 3.550162 4.923678 3.497282 3.498077 6.049720 5.873546 6.994968 6.128798 7.945665 2.410695 3.388868 0.000000 5.314074 4.277794 3.378739 3.395670 5.892570 3.353892 9.028556 6.866740 8.776199 10.807673 10.308359 5.178794 6.031659 7.594732 5.855712 6.901831 8.634275 7.464815 9.158053 9.209191 10.422993 2.135513 4.736936 3.423177 0.000000 5.835796 5.491344 5.015285 3.398363 6.730553 5.936502 9.102161 7.940909 8.974151 10.404108 10.990301 3.910616 6.246321 6.023978 3.334514 5.900229 7.933077 6.938005 9.297771 8.547539 9.316568 2.122013 3.678430 3.557559 3.459497 0.000000 3.888844 3.324214 4.344897 5.218453 3.919732 4.975234 4.461652 2.999671 2.680986 5.970128 4.747879 7.393558 5.961364 7.534722 8.934728 9.108437 6.881810 4.533420 6.122163 8.620291 7.874334 6.489646 5.486111 7.501030 7.108526 8.179599 0.000000 2.734587 2.452062 3.382744 3.378992 3.518683 4.686296 4.404334 3.403566 3.143199 5.814598 5.770854 5.442441 4.843430 5.671810 6.727000 7.441364 5.738685 3.200917 5.853374 7.496400 6.787812 4.646301 3.278949 5.872431 5.814808 6.063854 2.400848 0.000000 4.079185 2.553989 3.352290 4.697311 3.670529 3.102465 6.015701 3.547744 4.824698 7.828942 6.230622 7.338639 6.029209 8.240165 8.906285 9.055950 7.838996 5.795017 7.100354 9.228112 9.248219 5.697538 5.682508 6.753675 5.662814 7.598899 2.245763 3.320687 0.000000 5.352844 5.500434 5.956382 7.508451 5.992959 6.615371 4.754211 3.512965 3.445883 6.140132 3.789999 9.095130 7.034555 9.012736 10.847238 10.440158 7.740969 5.864728 6.270461 9.345502 8.617639 8.517026 7.485198 9.140335 8.938175 10.352270 2.376338 4.659485 3.517224 0.000000 5.773112 4.027869 6.045060 5.872981 3.419136 5.739275 5.978206 5.077151 3.522057 7.009023 6.136116 8.960006 7.907294 8.987615 10.230104 10.869273 8.543249 5.977414 7.936653 10.431242 9.215150 7.715703 6.803740 9.136813 8.265146 9.133872 2.105131 3.535641 3.526475 3.328138 0.000000 5.280436 6.213778 6.715330 7.672642 6.565846 8.069352 3.123940 3.932904 1.350620 3.707980 2.883136 8.583422 6.804273 7.695143 10.130429 9.899037 6.370763 4.400287 5.290331 8.298347 6.607626 8.751446 6.901260 9.346015 9.799746 10.245802 3.134084 4.312716 5.268659 2.898044 3.725374 0.000000 4.755595 7.033010 6.140705 8.513906 8.173880 8.182530 2.922200 2.682795 3.818251 4.433234 1.348773 8.151304 5.496592 7.602724 10.101476 8.825328 5.650272 4.862565 3.582087 6.931537 6.541423 8.736803 7.222492 8.536478 9.507130 10.565089 4.316172 5.525576 5.378672 3.229114 5.959652 3.409427 0.000000 6.163248 2.839957 4.333426 3.280254 3.445606 1.352715 9.277659 6.992549 8.088229 10.983911 10.136724 7.550076 7.776904 9.350891 8.335695 9.597371 10.027182 8.065269 10.121460 11.152670 11.556442 4.417482 6.083007 6.349927 3.400460 5.645755 5.839435 5.268013 4.212576 7.653121 6.256162 8.908418 9.355234 0.000000 4.153973 6.635977 5.739966 5.835363 7.876457 8.426750 4.892811 5.787388 5.763129 5.384030 7.260477 3.239279 4.062119 1.352323 3.889778 4.484223 3.067787 2.727439 5.104154 4.439072 3.659938 5.447748 2.847500 5.357268 7.510168 5.804542 6.848148 4.848795 7.756374 8.495746 8.075735 6.990079 7.476518 8.842783 0.000000 4.734105 8.182087 5.599553 7.614561 10.123447 8.852651 6.498226 6.154561 8.328926 7.752761 8.165509 2.955911 2.655476 3.577448 4.458588 1.350671 3.839281 5.398621 5.000440 2.786386 5.689926 5.782789 4.840432 3.758891 7.086798 6.659359 8.587387 7.215725 8.543953 9.664704 10.477305 9.254802 7.810594 9.598783 4.760049 0.000000 4.792601 5.689756 5.446100 7.583773 6.607998 6.585487 4.350334 2.704640 3.841597 6.002092 3.280481 8.534797 6.195941 8.541659 10.422033 9.653073 7.102139 5.594135 5.428967 8.498947 8.186681 8.198540 7.213844 8.488109 8.588308 10.136961 2.890832 4.834311 3.563011 1.349263 4.408650 3.449943 2.315532 7.759654 8.219059 8.767317 0.000000 H6Mo7S24 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.140000000001 AuxInfo=1/1/N:1;22;2;7;12;17;27;6;11;14;16;30;9;3;4;5;8;10;13;15;18;19;20;21;23;24;25;26;28;29;31/CRV:;;;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:37nMoMoS1SS1SMoS1S3S1SMoS1SS1SMoSSS1S1MoSSS1S1MoSSSS1HHHHHH/rB:;s1;s2;s2;s2;;s1;s7;s7;s7;;s1;;s12;s12;s14;s1s7;s7s17;s17;s17;s4;s1s12;s12s22;s22;s22;s9;s2s27;s2s27;s27;s27;s9;s11;s6;s14;s16;s30;/rC:.1178,.0061,-.7493;-3.3353,1.5707,.3999;-1.9229,-.1882,-1.5542;-3.7124,-.4159,1.3952;-4.2233,2.8879,1.7787;-4.9394,1.3012,-1.3628;3.2564,1.8668,.0998;.8869,1.881,-1.6436;1.5156,3.4631,1.3435;4.767,2.1806,1.5232;3.7653,3.7747,-1.2344;-.0508,-3.6531,.0988;1.2726,-1.6319,-1.6299;2.2394,-3.0473,1.4214;-.6662,-5.1149,1.4766;1.4682,-5.0457,-1.0945;3.7358,-1.4644,.1376;1.8909,.2379,1.1552;4.1022,.3362,-1.3927;4.4067,-3.0687,-1.0929;5.1857,-1.1406,1.6478;-3.1381,-2.3565,-.0229;-.7564,-1.6727,1.1349;-1.6863,-3.5895,-1.5006;-4.7404,-2.0466,-1.4002;-3.7356,-3.8142,1.3988;-.8102,3.701,.0313;-1.0074,1.5965,1.1697;-2.4285,3.1227,-1.4145;.3087,5.328,-1.2908;-1.6174,5.0707,1.4111;2.0488,4.629,.9188;2.8678,3.5943,-2.2249;-5.9599,1.0049,-.5258;1.7573,-2.2041,2.3624;1.9989,-4.1636,-1.969;.7406,4.5077,-2.2712;/R:/0/N:17,12,22,1,7,2,27,14,20,21,16,15,25,26,3,8,13,11,10,6,5,30,31,24,19,23,4,18,9,28,29/E:(9,10)(13,14)(15,16,17)(30,31)/CRV:9.1,10.1,12.1,13.1,14.1,15.1,16.1,17.1,19.1,21.1,23.1,29.3 0.0397606 0.0377438 0.0220930 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 952 952 952 952 952 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -10036.4942527458 -10036.4942527464 -0.000000000618 -10036.4942527459 0.000000000568 -10036.4942527 3 -0.0000 9.702033745701e+03 -4.840483986313e+04 1.631094890723e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761980002 LenY= 14761012730 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Density fitting will be used, IDenFit= 2 NucTyp= 0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.98D-13 1.00D-09 XBig12= 2.40D+04 3.02D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.98D-13 1.00D-09 XBig12= 1.89D+04 1.32D+01. 111 vectors produced by pass 2 Test12= 2.98D-13 1.00D-09 XBig12= 1.02D+03 1.39D+00. 111 vectors produced by pass 3 Test12= 2.98D-13 1.00D-09 XBig12= 3.12D+01 2.04D-01. 111 vectors produced by pass 4 Test12= 2.98D-13 1.00D-09 XBig12= 5.79D-01 3.15D-02. 111 vectors produced by pass 5 Test12= 2.98D-13 1.00D-09 XBig12= 3.10D-03 1.68D-03. 109 vectors produced by pass 6 Test12= 2.98D-13 1.00D-09 XBig12= 1.71D-05 1.05D-04. 64 vectors produced by pass 7 Test12= 2.98D-13 1.00D-09 XBig12= 3.47D-08 4.75D-06. 5 vectors produced by pass 8 Test12= 2.98D-13 1.00D-09 XBig12= 1.00D-10 2.33D-07. 3 vectors produced by pass 9 Test12= 2.98D-13 1.00D-09 XBig12= 2.45D-13 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.99D-13 Solved reduced A of dimension 847 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 823.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 952.073 6.391 1010.131 -0.495 -4.122 509.312 3531.207 56.061 4388.014 70.551 -14.446 2674.709 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 Mo Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S H H H H H H 95 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 1 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.142928e+01 0.155118 0.357172 61 0.140128e+01 0.146526 0.337388 62 0.136983e+01 0.136666 0.314684 63 0.135711e+01 0.132614 0.305354 64 0.134033e+01 0.127213 0.292919 65 0.132876e+01 0.123447 0.284248 66 0.129745e+01 0.113090 0.260400 67 0.127551e+01 0.105683 0.243345 68 0.126750e+01 0.102949 0.237050 69 0.125348e+01 0.098119 0.225927 70 0.124442e+01 0.094965 0.218666 71 0.124133e+01 0.093887 0.216183 72 0.123857e+01 0.092922 0.213961 73 0.122988e+01 0.089863 0.206918 74 0.122435e+01 0.087907 0.202414 75 0.120766e+01 0.081945 0.188685 76 0.117470e+01 0.069928 0.161016 77 0.117101e+01 0.068560 0.157866 78 0.116300e+01 0.065579 0.151001 79 0.114036e+01 0.057041 0.131342 80 0.112849e+01 0.052498 0.120882 81 0.112602e+01 0.051546 0.118689 82 0.112374e+01 0.050667 0.116666 83 0.111435e+01 0.047021 0.108269 84 0.109182e+01 0.038152 0.087849 85 0.108880e+01 0.036948 0.085076 86 0.108604e+01 0.035847 0.082541 87 0.108193e+01 0.034200 0.078748 88 0.108132e+01 0.033954 0.078182 89 0.108046e+01 0.033610 0.077389 90 0.107662e+01 0.032061 0.073822 91 0.107354e+01 0.030818 0.070960 92 0.107351e+01 0.030806 0.070934 93 0.107229e+01 0.030313 0.069798 0.100000e+01 0.000000 0.000000 0.218983e+10 9.340410 21.507088 0.150727e+09 8.178191 18.830980 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3765 2.0142 0.2444 2.0636 -474.3291 -476.0921 -472.5055 2.0933 -5.4919 -2.3320 -0.0202 -1.7832 1.8034 2.0933 -5.4919 -2.3320 -113.7206 20.5556 -6.6777 8.2396 42.3874 22.8511 20.9714 -0.0216 1.0984 -7.1279 -24156.1730 -23685.7871 -4412.4219 -62.6800 -45.0689 117.9368 36.9951 -67.5970 -53.3123 -8144.1387 -4849.2080 -4560.8417 100.5137 -80.2038 12.2200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -10036.4942527 0. 0. 0. 2.029E-9 9.221E-6 0.0951821 0.1495305 -10036.3447222 -10036.343778 -10036.4904604 -0.2564631,-0.996129,1.2525921,1.6994432,-3.9043217,-2.1053675 C01 [X(H6Mo7S24)] -0.219092 0.7749987 0.1025397 2.1227133 0.1874004 0.0021287 -0.0665605 1.9359567 0.0236975 0.0385921 0.039343 0.1307635 1.4433589 -0.0128254 -0.0115911 -0.3676646 1.2439414 0.1384516 -0.3002057 -0.3492767 0.7031586 -1.1894122 -0.2457836 -0.0269439 -0.2157898 -0.3250306 0.0091708 0.0293919 0.0118394 -0.09504 -0.1443364 0.0749656 0.0647549 0.1474659 -0.9355787 0.1023289 0.0073906 0.2167361 -0.1155289 -0.4319635 0.2501779 0.2829911 0.5195388 -0.3881352 -0.3130088 0.4840002 -0.304555 -0.3658777 -0.5522027 -0.0240364 -0.3111864 0.1102008 -0.2040195 -0.0216662 -0.2370981 0.0086697 -0.1248137 1.6287393 0.51578 0.0077319 0.4999753 2.0454099 -0.0686309 -0.4782281 0.3148111 0.8865718 -0.4720607 -0.2519175 0.0120434 -0.2543228 -1.104275 0.067151 0.0068419 0.0715199 -0.1923398 -0.6216347 0.0693749 -0.0280606 0.1116602 -0.3073898 -0.0960928 -0.0372046 -0.1260515 -0.2197671 -0.6249963 -0.3732991 -0.3254153 -0.3250548 -0.1717873 -0.1061336 -0.4635057 -0.3554779 -0.3208328 -0.118265 -0.0946651 0.124824 -0.200627 -0.6332233 0.3124922 0.2797303 0.4077822 -0.2340995 1.5530222 -0.6317123 -0.0355098 -0.5613194 2.1010407 -0.02832 0.5963781 0.1166857 0.8451608 -0.6984159 0.3163808 0.0418487 0.4684763 -0.7460604 -0.0514708 0.0178503 -0.0405214 -0.1509318 -0.479174 -0.1798336 -0.0984656 -0.2567842 -0.3174037 0.1187133 -0.1144631 0.1667572 -0.1657594 0.0113777 -0.0859684 0.0950219 -0.0234387 -0.7925001 0.3306756 -0.0616521 0.5696683 -0.298337 -0.5123358 0.3457149 0.1742669 0.2736717 -0.3844421 -0.2210455 0.2105329 -0.4182761 -0.1967012 1.0619866 -0.0441064 0.152989 -0.0018209 1.1793269 0.144631 0.3242167 -0.3130059 0.844079 -0.7571882 -0.1121531 0.009491 -0.3341317 -0.6142191 0.0498686 0.191537 0.0039491 -0.0785587 -0.1547503 0.0865391 0.1436656 0.2528311 -0.8538283 0.0305826 0.2385294 0.1097094 -0.3354247 -0.1544284 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