Gaussian 16 GINC-O0313 RABBANI15 Checking optimization ES64L-G16RevA.03 13-Dec-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 96 96 C1[X(H3Mo7S24)] C1[X(H3Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.140000000001 -3 1 AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:;3.962,0,0;1.759,-1.014,1.326;3.347,-1.933,-1.291;5.261,.791,-1.58;5.261,-.791,1.58;-1.98,3.429,-.002;0,2.027,1.325;0,3.866,-1.294;-3.321,4.161,-1.575;-1.938,4.949,1.577;-1.98,-3.429,.002;-1.759,-1.014,1.326;-3.347,-1.933,-1.291;-1.938,-4.949,-1.577;-3.321,-4.161,1.575;-3.962,0,0;-1.759,1.014,-1.326;-3.347,1.933,1.291;-5.261,-.791,1.58;-5.261,.791,-1.58;1.98,-3.429,.002;0,-2.027,-1.325;0,-3.866,1.294;3.321,-4.161,1.575;1.938,-4.949,-1.577;1.98,3.429,-.002;1.759,1.014,-1.326;3.347,1.933,1.291;1.938,4.949,1.577;3.321,4.161,-1.575;0,5.124,-1.661;-.695,5.235,1.874;3.164,-5.268,-1.909; 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 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 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 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 -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 /usr/local/gaussian/g16a03/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 1 1 1 1 1 1 2 2 2 2 2 3 4 7 7 7 7 7 8 9 9 11 12 12 12 12 12 14 17 17 17 22 22 22 26 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 22 8 9 10 11 19 27 27 32 33 13 14 15 16 24 17 19 20 21 24 25 26 34 29 30 31 2.425 2.4216 2.425 2.425 2.4216 2.425 2.764 2.4045 2.1931 2.1931 2.4045 2.763 2.4039 2.7653 2.4043 2.1928 2.1921 2.4039 2.7653 2.4043 1.3104 1.3096 2.763 2.4039 2.1921 2.1928 2.4043 2.4045 2.4045 2.1931 2.1931 2.4043 2.1928 2.1921 1.3096 2.4039 2.1921 2.1928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 2 2 8 8 8 8 9 9 9 10 10 11 1 1 7 7 7 27 7 13 13 13 13 14 14 14 15 15 16 1 12 14 14 14 19 19 20 7 3 3 3 3 4 4 4 24 24 25 12 22 8 8 8 8 9 9 9 29 29 30 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 4 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 11 12 12 12 12 12 12 12 12 12 12 13 14 17 17 17 17 17 17 19 22 22 22 22 22 22 22 22 22 22 24 26 27 27 27 27 27 27 27 27 27 27 29 8 13 23 28 13 18 28 18 23 23 28 28 4 5 6 29 5 6 29 6 29 29 2 22 22 22 9 10 11 19 10 11 19 11 19 19 7 27 27 27 32 32 33 14 15 16 24 15 16 24 16 24 24 12 17 19 20 21 20 21 21 17 4 24 25 26 24 25 26 25 26 26 22 34 9 29 30 31 29 30 31 30 31 31 27 92.9129 92.9985 87.0871 87.0015 92.9129 87.0871 87.0871 87.0015 87.0871 92.9129 92.9985 92.9129 76.0422 161.8154 89.6648 80.4147 93.1321 104.3809 150.3609 107.3557 104.3809 93.1321 99.347 99.2926 91.5481 110.9135 76.135 162.0548 89.5515 80.4178 93.2945 104.1975 150.5134 107.2749 104.2308 93.1513 99.312 99.312 91.4527 110.8787 108.9644 108.9644 109.4491 76.0711 161.7497 89.8249 80.5313 93.1513 104.2308 150.5134 107.2749 104.1975 93.2945 99.2926 110.9135 150.3609 104.3809 93.1321 93.1321 104.3809 107.3557 110.9135 76.0711 80.5313 89.8249 161.7497 150.5134 104.2308 93.1513 93.2945 104.1975 107.2749 110.8787 109.4856 76.135 80.4178 89.5515 162.0548 150.5134 104.1975 93.2945 93.1513 104.2308 107.2749 110.9135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A86 A87 A88 A89 A90 A91 3 8 13 3 8 13 1 1 1 1 1 1 18 23 28 18 23 28 8 3 3 8 3 3 -1 -1 -1 -2 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 180.0 180.0 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 8 8 13 13 23 23 28 28 3 3 13 13 18 18 28 28 3 8 18 23 4 4 5 5 6 6 29 29 3 5 6 29 3 4 5 6 1 1 1 1 2 2 2 2 2 2 2 2 9 9 10 10 11 11 19 19 8 8 10 10 11 11 19 19 8 9 10 19 8 9 10 11 1 1 1 1 7 7 7 7 7 7 7 7 32 32 32 32 14 15 16 24 13 15 16 24 13 14 15 16 12 12 12 14 20 21 3 4 25 26 3 4 24 25 8 9 30 31 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 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 22 22 22 22 22 22 22 22 27 27 27 27 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 13 13 13 13 3 3 3 3 3 3 3 3 4 4 4 4 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 13 13 13 13 14 14 14 14 24 24 24 24 17 17 17 19 19 19 24 24 24 24 26 26 26 26 29 29 29 29 2 22 2 22 2 22 2 22 7 27 7 27 7 27 7 27 12 12 12 12 1 22 1 22 1 22 1 22 22 22 22 22 27 27 27 27 4 24 25 26 4 24 25 26 3 24 25 26 1 27 1 27 1 27 1 27 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 9 29 30 31 9 29 30 31 8 29 30 31 8 29 30 31 1 1 1 1 17 17 17 17 22 22 22 22 19 20 21 7 7 7 12 12 12 12 34 34 34 34 2 2 2 2 -86.9264 179.9393 180.0 86.8657 93.0736 -0.0607 0.0 -93.1343 179.9394 86.9058 -86.9058 -179.9394 -0.0606 -93.0942 93.0942 0.0606 -86.8657 -179.9393 93.1343 0.0607 -83.7778 15.903 -28.9642 70.7165 171.3075 -89.0118 78.0743 177.7551 -19.6962 175.1034 66.2927 -58.0879 -95.7665 -58.0879 66.2927 175.1034 83.828 -78.0863 -171.4556 28.6649 -15.905 -177.8193 88.8114 -71.0681 19.7012 58.1707 -66.5062 -175.2166 -83.8218 15.8604 -28.5733 71.1089 171.4304 -88.8874 78.1585 177.8407 -19.6524 -139.5768 175.0364 55.112 66.2898 -53.6345 -57.9466 -177.871 44.2766 -31.2948 -129.3864 124.6544 -95.7715 -58.1707 66.5062 175.2166 83.8218 -78.1585 -171.4304 28.5733 -15.8604 -177.8407 88.8874 -71.1089 19.6524 57.9466 -66.2898 -175.0364 139.5768 177.871 53.6345 -55.112 -83.828 -28.6649 171.4556 78.0863 -19.7012 175.2166 66.5062 -58.1707 -95.6914 -57.9466 66.2898 175.0364 58.0879 -66.2927 -175.1034 58.0879 -175.1034 -66.2927 95.6914 57.9466 -175.0364 -66.2898 108.2545 55.3289 -148.7218 -50.6303 95.7715 58.1707 -175.2166 -66.5062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00267 0.00318 0.00459 0.00489 0.00623 0.00680 0.00746 0.00770 0.01000 0.01114 0.01308 0.01402 0.01524 0.01698 0.02131 0.02553 0.02942 0.03862 0.04076 0.04272 0.04762 0.04900 0.04994 0.05682 0.05829 0.06216 0.06568 0.06870 0.07527 0.07856 0.08152 0.08594 0.08691 0.09196 0.09577 0.09711 0.10157 0.10278 0.10834 0.11075 0.11206 0.11267 0.11502 0.11636 0.11868 0.12087 0.12129 0.12385 0.12478 0.12486 0.12888 0.12991 0.13286 0.13442 0.13798 0.14053 0.14123 0.14501 0.14738 0.14892 0.15448 0.15639 0.15871 0.16437 0.16550 0.16854 0.17006 0.17896 0.18677 0.19015 0.19323 0.20399 0.20668 0.20747 0.20790 0.20855 0.20896 0.20987 0.21072 0.21194 0.21456 0.22990 0.23590 0.23714 0.24425 0.28279 0.29187 0.29456 0.30244 0.31796 0.35662 0.46588 0.50845 0.73390 2.15555 -1.07473499e-09 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 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 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 4.21068 4.19737 4.28834 5.53582 4.63336 4.80165 5.88162 4.45634 4.03488 4.08904 4.63422 4.84199 4.58823 5.36015 5.15268 4.04204 4.68426 4.34258 6.09195 4.96486 2.55377 2.55206 5.26010 4.43607 4.05343 4.10766 4.82517 4.52796 4.62926 4.06336 4.04714 4.29195 4.06260 4.61056 2.54933 4.37470 4.09840 4.04250 1.83267 1.85633 1.70559 1.64192 1.74004 1.39773 1.55904 1.41568 1.46955 1.32278 1.34320 1.35962 1.35375 2.97245 1.42202 1.32848 1.75842 1.77866 2.60097 1.88797 1.78778 1.57202 1.65062 1.63113 1.47942 1.86684 1.32886 2.93268 1.40342 1.42057 1.67509 1.43221 2.74885 1.56508 1.85709 1.66683 1.74821 1.62962 1.68844 2.02196 1.61844 1.65675 1.73236 1.44644 2.88156 1.47113 1.34283 1.74421 1.78802 2.72206 1.90448 1.68338 1.54481 1.78989 1.89626 2.62597 1.76096 1.69348 1.64322 1.78547 1.88556 1.56262 1.54080 1.71096 1.50430 2.90296 2.66473 1.82760 1.43260 1.78412 1.50829 1.84282 1.92189 1.73387 1.23883 1.45400 1.39881 2.90196 2.64247 1.56989 1.70470 1.70986 1.84510 1.88856 1.77537 3.23040 3.53825 3.49825 2.98306 3.33851 2.87124 -1.61394 -3.09775 2.83499 1.35118 1.33074 -0.15307 -0.03625 -1.52006 3.12472 1.42355 -1.23901 -2.94019 0.14166 -1.55952 1.48344 -0.21774 -1.61388 2.76868 1.40286 0.06810 -1.43373 0.19051 -0.02022 1.60402 3.02934 -1.62961 1.42021 3.04445 -0.20957 3.10207 1.15819 -0.77422 -1.78263 -1.21422 1.18720 3.08335 1.46489 -1.21078 -2.98793 0.67848 -0.18066 -2.85633 1.64971 -0.96706 0.24948 2.06927 -1.24463 -3.06185 -1.58900 0.06322 -2.45621 -0.80398 -3.05701 -1.40479 1.53114 -3.09983 -0.08564 -1.77532 2.89626 1.20659 1.34587 -0.34381 -0.14109 -1.83077 0.10378 -1.24339 -2.92030 1.50500 -1.86319 -1.80875 1.44093 3.03410 1.68947 -1.23043 -2.96398 1.07306 -0.06738 -2.98728 1.56236 -0.68380 0.07737 0.55114 -1.31172 3.08006 1.74317 2.21694 0.35408 -1.53732 -1.60009 0.17866 2.87942 1.31223 -0.35929 3.04057 1.08086 -0.93390 -1.46406 -0.87734 1.44092 -2.93856 1.02460 -1.05724 -2.97644 0.99140 3.10014 -1.27222 1.58966 -0.18975 3.12235 -1.32506 0.99319 0.19755 2.90552 -1.60269 1.71143 1.26217 3.09064 -1.24583 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0.00024 -0.00000 -0.00002 -0.00006 -0.00001 0.00002 -0.00003 -0.00003 0.00006 0.00003 -0.00001 -0.00001 0.00008 -0.00003 -0.00008 -0.00004 -0.00003 -0.00001 -0.00006 -0.00002 -0.00001 -0.00001 0.00008 -0.00000 0.00003 -0.00001 0.00001 0.00000 0.00009 0.00001 -0.00008 0.00000 0.00000 0.00007 0.00004 0.00005 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00027 0.00001 0.00001 0.00001 0.00001 0.00006 0.00001 0.00001 4.21071 4.19733 4.28835 5.53595 4.63343 4.80155 5.88146 4.45629 4.03488 4.08904 4.63426 4.84196 4.58831 5.36047 5.15255 4.04202 4.68421 4.34259 6.09178 4.96503 2.55377 2.55207 5.26010 4.43605 4.05343 4.10767 4.82521 4.52797 4.62925 4.06336 4.04714 4.29191 4.06261 4.61055 2.54934 4.37466 4.09843 4.04250 1.83269 1.85633 1.70556 1.64193 1.74004 1.39775 1.55908 1.41565 1.46951 1.32278 1.34320 1.35961 1.35375 2.97239 1.42208 1.32849 1.75843 1.77870 2.60097 1.88797 1.78774 1.57201 1.65064 1.63115 1.47947 1.86686 1.32883 2.93279 1.40343 1.42051 1.67523 1.43221 2.74876 1.56514 1.85705 1.66681 1.74821 1.62958 1.68844 2.02199 1.61846 1.65673 1.73231 1.44645 2.88155 1.47113 1.34282 1.74422 1.78801 2.72209 1.90449 1.68337 1.54478 1.78992 1.89624 2.62597 1.76097 1.69346 1.64322 1.78547 1.88556 1.56263 1.54074 1.71102 1.50430 2.90292 2.66473 1.82760 1.43259 1.78412 1.50831 1.84281 1.92189 1.73387 1.23883 1.45404 1.39881 2.90194 2.64253 1.56985 1.70467 1.70986 1.84509 1.88856 1.77536 3.23044 3.53825 3.49826 2.98307 3.33847 2.87118 -1.61396 -3.09782 2.83496 1.35110 1.33076 -0.15311 -0.03622 -1.52008 3.12471 1.42354 -1.23901 -2.94017 0.14164 -1.55953 1.48341 -0.21776 -1.61386 2.76867 1.40284 0.06807 -1.43377 0.19049 -0.02014 1.60412 3.02928 -1.62964 1.42018 3.04444 -0.20956 3.10215 1.15826 -0.77420 -1.78258 -1.21419 1.18719 3.08334 1.46493 -1.21074 -2.98788 0.67880 -0.18064 -2.85631 1.64974 -0.96677 0.24945 2.06925 -1.24465 -3.06186 -1.58899 0.06319 -2.45639 -0.80421 -3.05700 -1.40482 1.53115 -3.09985 -0.08561 -1.77528 2.89636 1.20669 1.34592 -0.34375 -0.14104 -1.83071 0.10408 -1.24306 -2.92009 1.50525 -1.86320 -1.80876 1.44087 3.03409 1.68949 -1.23046 -2.96400 1.07312 -0.06735 -2.98729 1.56234 -0.68372 0.07734 0.55107 -1.31176 3.08003 1.74316 2.21689 0.35406 -1.53733 -1.60011 0.17875 2.87942 1.31226 -0.35929 3.04057 1.08086 -0.93381 -1.46405 -0.87742 1.44092 -2.93856 1.02467 -1.05720 -2.97639 0.99137 3.10015 -1.27221 1.58964 -0.18975 3.12234 -1.32507 0.99292 0.19756 2.90553 -1.60268 1.71144 1.26223 3.09065 -1.24582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000709 0.000086 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.545092e-09 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 1 1 1 1 1 1 2 2 2 2 2 3 4 7 7 7 7 7 8 9 9 11 12 12 12 12 12 14 17 17 17 22 22 22 26 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 22 8 9 10 11 19 27 27 32 33 13 14 15 16 24 17 19 20 21 24 25 26 34 29 30 31 2.2282 2.2212 2.2693 2.9294 2.4519 2.5409 3.1124 2.3582 2.1352 2.1638 2.4523 2.5623 2.428 2.8365 2.7267 2.139 2.4788 2.298 3.2237 2.6273 1.3514 1.3505 2.7835 2.3475 2.145 2.1737 2.5534 2.3961 2.4497 2.1502 2.1417 2.2712 2.1498 2.4398 1.349 2.315 2.1688 2.1392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 2 2 8 8 8 8 9 9 9 10 10 11 1 1 7 7 7 27 7 13 13 13 13 14 14 14 15 15 16 1 12 14 14 14 19 19 20 7 3 3 3 3 4 4 4 24 24 25 12 22 8 8 8 8 9 9 9 29 29 30 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 4 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 11 12 12 12 12 12 12 12 12 12 12 13 14 17 17 17 17 17 17 19 22 22 22 22 22 22 22 22 22 22 24 26 27 27 27 27 27 27 27 27 27 27 29 8 13 23 28 13 18 28 18 23 23 28 28 4 5 6 29 5 6 29 6 29 29 2 22 22 22 9 10 11 19 10 11 19 11 19 19 7 27 27 27 32 32 33 14 15 16 24 15 16 24 16 24 24 12 17 19 20 21 20 21 21 17 4 24 25 26 24 25 26 25 26 26 22 34 9 29 30 31 29 30 31 30 31 31 27 105.0041 106.3598 97.723 94.0751 99.6967 80.0842 89.3266 81.1123 84.1991 75.7898 76.9598 77.9005 77.5644 170.3088 81.4759 76.1163 100.7498 101.9098 149.0245 108.1728 102.4321 90.0701 94.5735 93.457 84.7644 106.9619 76.138 168.0302 80.4101 81.3927 95.9756 82.0597 157.4976 89.6726 106.4033 95.5021 100.1653 93.3703 96.7406 115.8498 92.7296 94.9247 99.2567 82.8748 165.1015 84.2896 76.9388 99.9356 102.4458 155.9628 109.1188 96.4505 88.5112 102.5533 108.6477 150.4569 100.8958 97.029 94.1498 102.2999 108.0346 89.5318 88.2812 98.031 86.19 166.3271 152.6776 104.714 82.0819 102.2227 86.4188 105.5856 110.1161 99.3435 70.9795 83.3081 80.1459 166.2699 151.4024 89.9482 97.6719 97.9676 105.7163 108.2066 101.7213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A86 A87 A88 A89 A90 3 8 13 3 8 1 1 1 1 1 18 23 28 18 23 8 3 3 8 3 -1 -1 -1 -2 -2 185.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 202.7271 200.435 170.917 191.2823 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 8 8 13 13 23 23 28 28 3 3 13 13 18 18 28 28 3 8 18 23 4 4 5 5 6 6 29 29 3 5 6 29 3 4 5 6 1 1 1 1 2 2 2 2 2 2 2 2 9 9 10 10 11 11 19 19 8 8 10 10 11 11 19 19 8 9 10 19 8 9 10 11 1 1 1 1 7 7 7 7 7 7 7 7 32 32 32 32 14 15 16 24 13 15 16 24 13 14 15 16 12 12 12 14 20 21 3 4 25 26 3 4 24 25 8 9 30 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 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 22 22 22 22 22 22 22 22 27 27 27 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 13 13 13 13 3 3 3 3 3 3 3 3 4 4 4 4 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 13 13 13 13 14 14 14 14 24 24 24 24 17 17 17 19 19 19 24 24 24 24 26 26 26 26 29 29 29 2 22 2 22 2 22 2 22 7 27 7 27 7 27 7 27 12 12 12 12 1 22 1 22 1 22 1 22 22 22 22 22 27 27 27 27 4 24 25 26 4 24 25 26 3 24 25 26 1 27 1 27 1 27 1 27 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 9 29 30 31 9 29 30 31 8 29 30 31 8 29 30 31 1 1 1 1 17 17 17 17 22 22 22 22 19 20 21 7 7 7 12 12 12 12 34 34 34 34 2 2 2 -92.4721 -177.4882 162.4331 77.4171 76.2456 -8.7705 -2.077 -87.093 179.0334 81.5632 -70.99 -168.4603 8.1164 -89.3539 84.9949 -12.4754 -92.4683 158.6338 80.3778 3.902 -82.1468 10.9151 -1.1584 91.9036 173.5684 -93.3697 81.3722 174.4342 -12.0077 177.7353 66.3597 -44.3594 -102.137 -69.57 68.0218 176.6631 83.9319 -69.3727 -171.1956 38.8743 -10.351 -163.6557 94.5215 -55.4086 14.2939 118.5605 -71.3123 -175.4313 -91.0432 3.6221 -140.7302 -46.0649 -175.1538 -80.4886 87.7276 -177.6071 -4.9071 -101.7183 165.9436 69.1324 77.1125 -19.6987 -8.084 -104.8952 5.946 -71.2412 -167.3209 86.2303 -106.7532 -103.6337 82.5591 173.8411 96.7995 -70.4983 -169.8233 61.4816 -3.8607 -171.1585 89.5165 -39.1786 4.433 31.5783 -75.1559 176.4746 99.8762 127.0215 20.2874 -88.0822 -91.6786 10.2366 164.9786 75.1852 -20.5856 174.2116 61.9289 -53.5083 -83.8847 -50.268 82.5587 -168.3673 58.7053 -60.5754 -170.5374 56.8028 177.625 -72.8926 91.081 -10.8719 178.8976 -75.9202 56.9053 11.3187 166.474 -91.8272 98.0575 72.3169 177.0805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1.00 1.1754374390e-01 1.0000000000e+00 F 1 1.00 1.1805100000e+00 1.0000000000e+00 F 1 1.00 3.3348000000e-01 1.0000000000e+00 G 1 1.00 6.4670000000e-01 1.0000000000e+00 1 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 2 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 3 16 No pseudopotential on this center. 4 16 No pseudopotential on this center. 5 16 No pseudopotential on this center. 6 16 No pseudopotential on this center. 7 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 8 16 No pseudopotential on this center. 9 16 No pseudopotential on this center. 10 16 No pseudopotential on this center. 11 16 No pseudopotential on this center. 12 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 13 16 No pseudopotential on this center. 14 16 No pseudopotential on this center. 15 16 No pseudopotential on this center. 16 16 No pseudopotential on this center. 17 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 18 16 No pseudopotential on this center. 19 16 No pseudopotential on this center. 20 16 No pseudopotential on this center. 21 16 No pseudopotential on this center. 22 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 23 16 No pseudopotential on this center. 24 16 No pseudopotential on this center. 25 16 No pseudopotential on this center. 26 16 No pseudopotential on this center. 27 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 28 16 No pseudopotential on this center. 29 16 No pseudopotential on this center. 30 16 No pseudopotential on this center. 31 16 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 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AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1619,.096,.6511;-4.032,.2109,-.2247;-1.8116,1.09,1.7714;-3.1242,2.114,-1.2807;-5.286,-.5464,-1.778;-5.2959,1.1007,1.2895;2.1038,-3.0041,-.0263;.0148,-1.9233,1.5592;-.1652,-3.7256,-1.3552;3.4378,-4.1938,-1.2011;1.5356,-5.0023,1.3261;2.1811,3.1039,-.4008;1.7691,1.0227,1.4011;3.4153,1.4728,-1.5528;1.9815,4.5773,-1.9468;3.6076,3.8128,1.0783;4.0183,-.2611,-.0129;1.7001,-1.1459,-1.2389;3.3865,-1.999,1.5939;5.1891,.8477,1.4095;5.3652,-1.3061,-1.3092;-1.7036,3.2186,.3492;.044,1.7381,-1.158;.3023,3.9898,1.0841;-3.0686,4.0691,1.7759;-1.5107,4.8686,-1.4377;-2.4295,-3.122,-.1672;-1.7041,-.8694,-1.1226;-3.7075,-1.7589,1.1995;-2.1282,-4.7522,1.2311;-3.7498,-3.7988,-1.7083;-.1186,-4.99,-.8804;.4547,-4.5228,1.9786;-2.4865,4.4214,-2.2549; 0.0408726 0.0360534 0.0219037 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= 939 938 938 938 939 MxSgAt= 34 MxSgA2= 34. 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= 937 937 937 937 937 MxSgAt= 34 MxSgA2= 34. 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 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 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 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 -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 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 1 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 2 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 3 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 4 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 5 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 6 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 7 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 8 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 9 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 10 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 11 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 12 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 13 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 14 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 15 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 16 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 17 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 18 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 19 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 20 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 21 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 22 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 23 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 24 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 25 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 26 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 27 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 28 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 29 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 30 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 31 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 32 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 33 H 1 1.09118734e+00 -6.97290035e-01 -4.06401780e-01 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 42 42 16 16 16 16 42 16 16 16 16 42 16 16 16 16 42 16 16 16 16 42 16 16 16 16 42 16 16 16 16 1 1 1 0.006880461 -0.016436733 -0.004204755 0.016410692 0.001973189 -0.001261351 -0.003895631 -0.000564642 -0.001349837 -0.006061277 -0.007907290 0.003997613 -0.010086280 -0.003816500 0.010470807 -0.010194075 0.003676443 -0.009912530 -0.047140180 -0.073531530 -0.026297981 -0.001356084 0.011845571 -0.003223541 -0.003239932 -0.020324549 -0.017269105 0.011600716 -0.005903675 0.013940580 -0.021908737 0.036854248 0.023195584 -0.018022676 -0.009313479 -0.006708012 0.005772406 0.005143412 -0.000060438 0.000560156 0.002170747 0.003098177 0.002471050 0.009583455 0.010819414 0.009058378 0.006821117 -0.010183609 -0.019024167 -0.011818744 -0.006290129 0.001156890 0.011986975 0.001123525 0.010501269 0.016466990 -0.005826725 0.010183326 0.005283645 -0.010481209 0.010390413 -0.002122752 0.011290461 0.006587395 0.048413222 0.065165582 0.001361384 0.004383399 0.001100604 0.016408090 0.002715125 -0.005549208 -0.010844059 0.007083443 -0.017401762 -0.031745327 -0.034034484 -0.039026303 0.045280782 -0.007396296 0.021084218 -0.005143143 0.003909975 0.000675338 -0.004504604 0.005145512 -0.003638023 -0.005270383 -0.004670672 -0.008854821 -0.011643379 -0.005319611 0.008944673 0.000227535 0.023532131 -0.005110379 0.030788712 -0.001660918 0.008377345 0.024440279 -0.002166725 -0.000634206 0.073531530 0.017721113 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 0 1 -10034.8577482205 -10034.8578373633 -0.000089142890 -10034.8561191992 0.001718164171 -10034.8577309318 -0.001611732594 -10034.8578418773 -0.000110945541 -10034.8561581616 0.001683715738 -10034.8558875267 0.000270634904 -10034.8558745959 0.000012930745 -10034.8561121256 -0.000237529639 -10034.8561921429 -0.000080017347 -10034.8562060587 -0.000013915782 -10034.8562057457 0.000000313030 -10034.8562063977 -0.000000652082 -10034.8562065097 -0.000000112006 -10034.8562065123 -0.000000002561 -10034.8562065218 -0.000000009517 -10034.8562065238 -0.000000001943 -10034.8562065242 -0.000000000426 -10034.8562065243 -0.000000000138 -10034.8562065 19 -0.0000 9.700691645549e+03 -4.815430083668e+04 1.625925107327e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762040031 LenY= 14761102039 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 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 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 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 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 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 -0.00000 0.00000 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -10034.8562065 0. 0. 0. 9.877E-9 4.971E-6 -43.528597,-28.3001465,71.8287435,-5.8460805,-0.8074553,3.8537732 C01 [X(H3Mo7S24)] -0.4134986 -0.0445169 0.0666139 0.000000428 -0.000004658 -0.000000735 -0.000001797 -0.000011704 -0.000000545 0.000004843 -0.000000071 -0.000003999 -0.000003168 -0.000004412 -0.000003743 -0.000000851 -0.000007045 -0.000004780 0.000000347 -0.000009727 -0.000005330 0.000003912 0.000008151 0.000003195 0.000002453 -0.000000829 0.000003830 0.000008152 0.000001286 -0.000000169 0.000004729 0.000006112 0.000004963 0.000008147 0.000001991 0.000000729 -0.000006837 0.000005300 0.000000653 0.000000235 0.000002488 0.000002713 -0.000005429 0.000005526 0.000001687 -0.000010235 0.000003883 0.000000764 -0.000006573 0.000006334 0.000002699 0.000000637 0.000008763 0.000002964 -0.000001878 0.000004249 -0.000000259 0.000004109 0.000004570 0.000003816 -0.000000837 0.000009107 0.000004989 0.000000160 0.000010095 0.000005334 -0.000008635 -0.000004769 -0.000007349 -0.000005266 0.000001202 0.000001844 -0.000003846 -0.000002943 -0.000000445 -0.000005802 -0.000005779 -0.000002755 -0.000008857 -0.000000699 0.000000081 0.000006118 -0.000005336 -0.000000523 0.000000698 -0.000003299 -0.000001564 0.000005183 -0.000005097 -0.000004357 0.000009029 -0.000003453 -0.000000682 0.000005276 -0.000005623 -0.000003200 0.000007344 0.000000208 0.000001395 0.000009766 -0.000000275 0.000001054 -0.000011552 -0.000003546 -0.000002277 1441.140000000001 AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1824,-.0709,.6494;4.0611,-.0186,-.1939;1.8698,-.9449,1.813;3.2591,-1.9973,-1.1953;5.2895,.7515,-1.7614;5.3545,-.7956,1.3572;-2.2292,2.8886,-.1431;-.1031,1.9646,1.4913;.0126,3.6811,-1.4777;-3.6105,3.9721,-1.365;-1.7738,4.9544,1.149;-1.9978,-3.2243,-.323;-1.7063,-1.0693,1.4145;-3.3016,-1.6944,-1.5354;-1.7109,-4.7338,-1.8197;-3.4001,-3.957,1.1675;-4.0043,.0546,-.0561;-1.7224,1.0157,-1.2928;-3.4745,1.8718,1.499;-5.1308,-1.0662,1.3924;-5.3901,.9893,-1.395;1.881,-3.12,.4587;.0751,-1.7774,-1.1078;-.0903,-3.9674,1.2031;3.274,-3.8554,1.9217;1.7868,-4.833,-1.276;2.2936,3.2297,-.2546;1.6902,.9145,-1.1428;3.6259,1.9763,1.1643;1.8987,4.8859,1.0888;3.592,3.9231,-1.8068;-.1015,4.9558,-1.0438;-.6761,4.5507,1.8243;2.7462,-4.3634,-2.1; Gaussian 16 GINC-O0313 RABBANI15 Checking optimization ES64L-G16RevA.03 96 C1[X(H3Mo7S24)] 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 1441.140000000001 AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1824,-.0709,.6494;4.0611,-.0186,-.1939;1.8698,-.9449,1.813;3.2591,-1.9973,-1.1953;5.2895,.7515,-1.7614;5.3545,-.7956,1.3572;-2.2292,2.8886,-.1431;-.1031,1.9646,1.4913;.0126,3.6811,-1.4777;-3.6105,3.9721,-1.365;-1.7738,4.9544,1.149;-1.9978,-3.2243,-.323;-1.7063,-1.0693,1.4145;-3.3016,-1.6944,-1.5354;-1.7109,-4.7338,-1.8197;-3.4001,-3.957,1.1675;-4.0043,.0546,-.0561;-1.7224,1.0157,-1.2928;-3.4745,1.8718,1.499;-5.1308,-1.0662,1.3924;-5.3901,.9893,-1.3949;1.881,-3.12,.4587;.0751,-1.7774,-1.1078;-.0903,-3.9674,1.2031;3.274,-3.8554,1.9217;1.7868,-4.833,-1.276;2.2936,3.2297,-.2546;1.6902,.9145,-1.1428;3.6259,1.9763,1.1643;1.8987,4.8859,1.0888;3.592,3.9231,-1.8068;-.1015,4.9558,-1.0438;-.6761,4.5507,1.8243;2.7462,-4.3634,-2.1; 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 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 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 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 1 206.6400000 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 (Enter /usr/local/gaussian/g16a03/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 1 1 1 1 1 1 2 2 2 2 2 3 4 7 7 7 7 7 8 9 9 11 12 12 12 12 12 14 17 17 17 22 22 22 26 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 22 8 9 10 11 19 27 27 32 33 13 14 15 16 24 17 19 20 21 24 25 26 34 29 30 31 2.2282 2.2212 2.2693 2.9294 2.4519 2.5409 3.1124 2.3582 2.1352 2.1638 2.4523 2.5623 2.428 2.8365 2.7267 2.139 2.4788 2.298 3.2237 2.6273 1.3514 1.3505 2.7835 2.3475 2.145 2.1737 2.5534 2.3961 2.4497 2.1502 2.1417 2.2712 2.1498 2.4398 1.349 2.315 2.1688 2.1392 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 2 2 8 8 8 8 9 9 9 10 10 11 1 1 7 7 7 27 7 13 13 13 13 14 14 14 15 15 16 1 12 14 14 14 19 19 20 7 3 3 3 3 4 4 4 24 24 25 12 22 8 8 8 8 9 9 9 29 29 30 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 4 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 11 12 12 12 12 12 12 12 12 12 12 13 14 17 17 17 17 17 17 19 22 22 22 22 22 22 22 22 22 22 24 26 27 27 27 27 27 27 27 27 27 27 29 8 13 23 28 13 18 28 18 23 23 28 28 4 5 6 29 5 6 29 6 29 29 2 22 22 22 9 10 11 19 10 11 19 11 19 19 7 27 27 27 32 32 33 14 15 16 24 15 16 24 16 24 24 12 17 19 20 21 20 21 21 17 4 24 25 26 24 25 26 25 26 26 22 34 9 29 30 31 29 30 31 30 31 31 27 105.0041 106.3598 97.723 94.0751 99.6967 80.0842 89.3266 81.1123 84.1991 75.7898 76.9598 77.9005 77.5644 170.3088 81.4759 76.1163 100.7498 101.9098 149.0245 108.1728 102.4321 90.0701 94.5735 93.457 84.7644 106.9619 76.138 168.0302 80.4101 81.3927 95.9756 82.0597 157.4976 89.6726 106.4033 95.5021 100.1653 93.3703 96.7406 115.8498 92.7296 94.9247 99.2567 82.8748 165.1015 84.2896 76.9388 99.9356 102.4458 155.9628 109.1188 96.4505 88.5112 102.5533 108.6477 150.4569 100.8958 97.029 94.1498 102.2999 108.0346 89.5318 88.2812 98.031 86.19 166.3271 152.6776 104.714 82.0819 102.2227 86.4188 105.5856 110.1161 99.3435 70.9795 83.3081 80.1459 166.2699 151.4024 89.9482 97.6719 97.9676 105.7163 108.2066 101.7213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A86 A87 A88 A89 A90 A91 3 8 13 3 8 13 1 1 1 1 1 1 18 23 28 18 23 28 8 3 3 8 3 3 -1 -1 -1 -2 -2 -2 185.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 202.7271 200.435 170.917 191.2823 164.5101 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 8 8 13 13 23 23 28 28 3 3 13 13 18 18 28 28 3 8 18 23 4 4 5 5 6 6 29 29 3 5 6 29 3 4 5 6 1 1 1 1 2 2 2 2 2 2 2 2 9 9 10 10 11 11 19 19 8 8 10 10 11 11 19 19 8 9 10 19 8 9 10 11 1 1 1 1 7 7 7 7 7 7 7 7 32 32 32 32 14 15 16 24 13 15 16 24 13 14 15 16 12 12 12 14 20 21 3 4 25 26 3 4 24 25 8 9 30 31 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 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 22 22 22 22 22 22 22 22 27 27 27 27 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 13 13 13 13 3 3 3 3 3 3 3 3 4 4 4 4 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 13 13 13 13 14 14 14 14 24 24 24 24 17 17 17 19 19 19 24 24 24 24 26 26 26 26 29 29 29 29 2 22 2 22 2 22 2 22 7 27 7 27 7 27 7 27 12 12 12 12 1 22 1 22 1 22 1 22 22 22 22 22 27 27 27 27 4 24 25 26 4 24 25 26 3 24 25 26 1 27 1 27 1 27 1 27 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 9 29 30 31 9 29 30 31 8 29 30 31 8 29 30 31 1 1 1 1 17 17 17 17 22 22 22 22 19 20 21 7 7 7 12 12 12 12 34 34 34 34 2 2 2 2 -92.4721 -177.4882 162.4331 77.4171 76.2456 -8.7705 -2.077 -87.093 179.0334 81.5632 -70.99 -168.4603 8.1164 -89.3539 84.9949 -12.4754 -92.4683 158.6338 80.3778 3.902 -82.1468 10.9151 -1.1584 91.9036 173.5684 -93.3697 81.3722 174.4342 -12.0077 177.7353 66.3597 -44.3594 -102.137 -69.57 68.0218 176.6631 83.9319 -69.3727 -171.1956 38.8743 -10.351 -163.6557 94.5215 -55.4086 14.2939 118.5605 -71.3123 -175.4313 -91.0432 3.6221 -140.7302 -46.0649 -175.1538 -80.4886 87.7276 -177.6071 -4.9071 -101.7183 165.9436 69.1324 77.1125 -19.6987 -8.084 -104.8952 5.946 -71.2412 -167.3209 86.2303 -106.7532 -103.6337 82.5591 173.8411 96.7995 -70.4983 -169.8233 61.4816 -3.8607 -171.1585 89.5165 -39.1786 4.433 31.5783 -75.1559 176.4746 99.8762 127.0215 20.2874 -88.0822 -91.6786 10.2366 164.9786 75.1852 -20.5856 174.2116 61.9289 -53.5083 -83.8847 -50.268 82.5587 -168.3673 58.7053 -60.5754 -170.5374 56.8028 177.625 -72.8926 91.081 -10.8719 178.8976 -75.9202 56.9053 11.3187 166.474 -91.8272 98.0575 72.3169 177.0805 -71.3809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00136 0.00167 0.00223 0.00242 0.00298 0.00374 0.00460 0.00491 0.00512 0.00593 0.00666 0.00702 0.00888 0.00928 0.01085 0.01113 0.01274 0.01351 0.01606 0.01699 0.02052 0.02171 0.02333 0.02452 0.02781 0.02850 0.02918 0.03071 0.03396 0.03539 0.03714 0.03932 0.04039 0.04436 0.04667 0.05022 0.05421 0.05495 0.05559 0.06037 0.06220 0.06551 0.06721 0.06897 0.07332 0.07390 0.07751 0.07975 0.08380 0.08581 0.08752 0.09099 0.09548 0.09674 0.09814 0.09947 0.10238 0.10644 0.10875 0.11181 0.11397 0.11555 0.12018 0.12243 0.12701 0.12826 0.13435 0.13650 0.14277 0.15102 0.15182 0.16001 0.16416 0.16851 0.17613 0.19763 0.20764 0.21254 0.21836 0.22074 0.23385 0.23815 0.24834 0.25003 0.25210 0.26119 0.26339 0.26709 0.26955 0.28034 0.34010 0.40358 0.49312 0.54404 0.73428 2.10469 Angle between quadratic step and forces= 66.41 degrees. 1 2 0.00011456 0.00000002 0.00000003 0.00000001 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 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 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 4.21068 4.19737 4.28834 5.53582 4.63336 4.80165 5.88162 4.45634 4.03488 4.08904 4.63422 4.84199 4.58823 5.36015 5.15268 4.04204 4.68426 4.34258 6.09195 4.96486 2.55377 2.55206 5.26010 4.43607 4.05343 4.10766 4.82517 4.52796 4.62926 4.06336 4.04714 4.29195 4.06260 4.61056 2.54933 4.37470 4.09840 4.04250 1.83267 1.85633 1.70559 1.64192 1.74004 1.39773 1.55904 1.41568 1.46955 1.32278 1.34320 1.35962 1.35375 2.97245 1.42202 1.32848 1.75842 1.77866 2.60097 1.88797 1.78778 1.57202 1.65062 1.63113 1.47942 1.86684 1.32886 2.93268 1.40342 1.42057 1.67509 1.43221 2.74885 1.56508 1.85709 1.66683 1.74821 1.62962 1.68844 2.02196 1.61844 1.65675 1.73236 1.44644 2.88156 1.47113 1.34283 1.74421 1.78802 2.72206 1.90448 1.68338 1.54481 1.78989 1.89626 2.62597 1.76096 1.69348 1.64322 1.78547 1.88556 1.56262 1.54080 1.71096 1.50430 2.90296 2.66473 1.82760 1.43260 1.78412 1.50829 1.84282 1.92189 1.73387 1.23883 1.45400 1.39881 2.90196 2.64247 1.56989 1.70470 1.70986 1.84510 1.88856 1.77537 3.23040 3.53825 3.49825 2.98306 3.33851 2.87124 -1.61394 -3.09775 2.83499 1.35118 1.33074 -0.15307 -0.03625 -1.52006 3.12472 1.42355 -1.23901 -2.94019 0.14166 -1.55952 1.48344 -0.21774 -1.61388 2.76868 1.40286 0.06810 -1.43373 0.19051 -0.02022 1.60402 3.02934 -1.62961 1.42021 3.04445 -0.20957 3.10207 1.15819 -0.77422 -1.78263 -1.21422 1.18720 3.08335 1.46489 -1.21078 -2.98793 0.67848 -0.18066 -2.85633 1.64971 -0.96706 0.24948 2.06927 -1.24463 -3.06185 -1.58900 0.06322 -2.45621 -0.80398 -3.05701 -1.40479 1.53114 -3.09983 -0.08564 -1.77532 2.89626 1.20659 1.34587 -0.34381 -0.14109 -1.83077 0.10378 -1.24339 -2.92030 1.50500 -1.86319 -1.80875 1.44093 3.03410 1.68947 -1.23043 -2.96398 1.07306 -0.06738 -2.98728 1.56236 -0.68380 0.07737 0.55114 -1.31172 3.08006 1.74317 2.21694 0.35408 -1.53732 -1.60009 0.17866 2.87942 1.31223 -0.35929 3.04057 1.08086 -0.93390 -1.46406 -0.87734 1.44092 -2.93856 1.02460 -1.05724 -2.97644 0.99140 3.10014 -1.27222 1.58966 -0.18975 3.12235 -1.32506 0.99319 0.19755 2.90552 -1.60269 1.71143 1.26217 3.09064 -1.24583 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 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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-0.00001 -0.00007 0.00008 -0.00003 -0.00002 0.00005 -0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00007 -0.00001 -0.00003 0.00008 -0.00006 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00009 -0.00006 -0.00008 -0.00014 -0.00004 -0.00011 0.00001 -0.00006 0.00001 -0.00005 -0.00008 -0.00006 -0.00005 -0.00003 -0.00007 -0.00005 -0.00007 -0.00006 -0.00000 -0.00003 -0.00002 -0.00002 0.00002 -0.00000 0.00041 0.00038 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00009 0.00009 -0.00012 0.00007 0.00020 0.00000 0.00000 0.00009 0.00004 0.00007 0.00040 0.00000 -0.00004 -0.00001 0.00031 -0.00003 0.00004 0.00002 0.00001 0.00008 -0.00003 -0.00023 -0.00033 0.00010 -0.00001 0.00008 -0.00003 0.00004 0.00003 0.00011 0.00010 0.00006 0.00006 0.00006 0.00006 0.00040 0.00045 0.00026 0.00029 0.00001 -0.00001 -0.00006 0.00001 0.00005 -0.00001 -0.00001 0.00019 0.00003 -0.00004 -0.00003 0.00017 -0.00003 -0.00010 -0.00004 -0.00002 -0.00002 -0.00009 -0.00003 -0.00001 -0.00001 0.00019 0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00000 0.00003 0.00003 0.00001 0.00002 -0.00002 0.00004 0.00005 0.00007 0.00001 -0.00000 -0.00002 -0.00006 -0.00004 -0.00003 -0.00043 -0.00011 -0.00006 -0.00008 -0.00002 0.00006 -0.00002 -0.00003 4.21071 4.19732 4.28837 5.53617 4.63338 4.80149 5.88109 4.45629 4.03488 4.08904 4.63427 4.84201 4.58830 5.36056 5.15262 4.04202 4.68418 4.34258 6.09193 4.96505 2.55377 2.55208 5.25997 4.43605 4.05344 4.10767 4.82526 4.52796 4.62925 4.06337 4.04714 4.29191 4.06261 4.61050 2.54933 4.37465 4.09843 4.04250 1.83270 1.85637 1.70559 1.64189 1.73998 1.39772 1.55914 1.41564 1.46950 1.32278 1.34321 1.35962 1.35382 2.97237 1.42210 1.32849 1.75840 1.77871 2.60101 1.88797 1.78769 1.57206 1.65070 1.63111 1.47948 1.86678 1.32881 2.93283 1.40343 1.42046 1.67528 1.43219 2.74869 1.56516 1.85705 1.66682 1.74825 1.62951 1.68844 2.02202 1.61844 1.65674 1.73229 1.44649 2.88152 1.47114 1.34283 1.74421 1.78801 2.72212 1.90449 1.68333 1.54480 1.78994 1.89624 2.62598 1.76096 1.69348 1.64320 1.78549 1.88555 1.56262 1.54073 1.71104 1.50427 2.90293 2.66477 1.82758 1.43260 1.78410 1.50830 1.84282 1.92187 1.73386 1.23882 1.45407 1.39880 2.90193 2.64255 1.56983 1.70466 1.70986 1.84509 1.88855 1.77536 3.23042 3.53829 3.49826 2.98306 3.33842 2.87119 -1.61402 -3.09790 2.83495 1.35108 1.33074 -0.15313 -0.03624 -1.52011 3.12464 1.42348 -1.23906 -2.94021 0.14159 -1.55957 1.48337 -0.21779 -1.61388 2.76865 1.40284 0.06808 -1.43371 0.19050 -0.01981 1.60440 3.02935 -1.62962 1.42020 3.04441 -0.20957 3.10216 1.15828 -0.77434 -1.78256 -1.21402 1.18721 3.08336 1.46498 -1.21074 -2.98785 0.67888 -0.18066 -2.85637 1.64970 -0.96675 0.24945 2.06931 -1.24462 -3.06184 -1.58893 0.06319 -2.45644 -0.80432 -3.05691 -1.40480 1.53121 -3.09985 -0.08561 -1.77528 2.89637 1.20669 1.34592 -0.34375 -0.14103 -1.83071 0.10418 -1.24295 -2.92004 1.50529 -1.86318 -1.80876 1.44087 3.03411 1.68952 -1.23044 -2.96398 1.07325 -0.06735 -2.98732 1.56233 -0.68363 0.07734 0.55104 -1.31176 3.08005 1.74315 2.21685 0.35405 -1.53733 -1.60010 0.17885 2.87943 1.31225 -0.35929 3.04060 1.08088 -0.93390 -1.46403 -0.87731 1.44093 -2.93855 1.02458 -1.05720 -2.97639 0.99147 3.10015 -1.27222 1.58964 -0.18981 3.12231 -1.32509 0.99276 0.19744 2.90546 -1.60277 1.71141 1.26222 3.09062 -1.24586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000984 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.738092e-09 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 1 1 1 1 1 1 2 2 2 2 2 3 4 7 7 7 7 7 8 9 9 11 12 12 12 12 12 14 17 17 17 22 22 22 26 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 22 8 9 10 11 19 27 27 32 33 13 14 15 16 24 17 19 20 21 24 25 26 34 29 30 31 2.2282 2.2212 2.2693 2.9294 2.4519 2.5409 3.1124 2.3582 2.1352 2.1638 2.4523 2.5623 2.428 2.8365 2.7267 2.139 2.4788 2.298 3.2237 2.6273 1.3514 1.3505 2.7835 2.3475 2.145 2.1737 2.5534 2.3961 2.4497 2.1502 2.1417 2.2712 2.1498 2.4398 1.349 2.315 2.1688 2.1392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 2 2 8 8 8 8 9 9 9 10 10 11 1 1 7 7 7 27 7 13 13 13 13 14 14 14 15 15 16 1 12 14 14 14 19 19 20 7 3 3 3 3 4 4 4 24 24 25 12 22 8 8 8 8 9 9 9 29 29 30 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 4 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 11 12 12 12 12 12 12 12 12 12 12 13 14 17 17 17 17 17 17 19 22 22 22 22 22 22 22 22 22 22 24 26 27 27 27 27 27 27 27 27 27 27 29 8 13 23 28 13 18 28 18 23 23 28 28 4 5 6 29 5 6 29 6 29 29 2 22 22 22 9 10 11 19 10 11 19 11 19 19 7 27 27 27 32 32 33 14 15 16 24 15 16 24 16 24 24 12 17 19 20 21 20 21 21 17 4 24 25 26 24 25 26 25 26 26 22 34 9 29 30 31 29 30 31 30 31 31 27 105.0041 106.3598 97.723 94.0751 99.6967 80.0842 89.3266 81.1123 84.1991 75.7898 76.9598 77.9005 77.5644 170.3088 81.4759 76.1163 100.7498 101.9098 149.0245 108.1728 102.4321 90.0701 94.5735 93.457 84.7644 106.9619 76.138 168.0302 80.4101 81.3927 95.9756 82.0597 157.4976 89.6726 106.4033 95.5021 100.1653 93.3703 96.7406 115.8498 92.7296 94.9247 99.2567 82.8748 165.1015 84.2896 76.9388 99.9356 102.4458 155.9628 109.1188 96.4505 88.5112 102.5533 108.6477 150.4569 100.8958 97.029 94.1498 102.2999 108.0346 89.5318 88.2812 98.031 86.19 166.3271 152.6776 104.714 82.0819 102.2227 86.4188 105.5856 110.1161 99.3435 70.9795 83.3081 80.1459 166.2699 151.4024 89.9482 97.6719 97.9676 105.7163 108.2066 101.7213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A86 A87 A88 A89 A90 3 8 13 3 8 1 1 1 1 1 18 23 28 18 23 8 3 3 8 3 -1 -1 -1 -2 -2 185.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 202.7271 200.435 170.917 191.2823 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 8 8 13 13 23 23 28 28 3 3 13 13 18 18 28 28 3 8 18 23 4 4 5 5 6 6 29 29 3 5 6 29 3 4 5 6 1 1 1 1 2 2 2 2 2 2 2 2 9 9 10 10 11 11 19 19 8 8 10 10 11 11 19 19 8 9 10 19 8 9 10 11 1 1 1 1 7 7 7 7 7 7 7 7 32 32 32 32 14 15 16 24 13 15 16 24 13 14 15 16 12 12 12 14 20 21 3 4 25 26 3 4 24 25 8 9 30 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 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 22 22 22 22 22 22 22 22 27 27 27 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 13 13 13 13 3 3 3 3 3 3 3 3 4 4 4 4 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 13 13 13 13 14 14 14 14 24 24 24 24 17 17 17 19 19 19 24 24 24 24 26 26 26 26 29 29 29 2 22 2 22 2 22 2 22 7 27 7 27 7 27 7 27 12 12 12 12 1 22 1 22 1 22 1 22 22 22 22 22 27 27 27 27 4 24 25 26 4 24 25 26 3 24 25 26 1 27 1 27 1 27 1 27 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 9 29 30 31 9 29 30 31 8 29 30 31 8 29 30 31 1 1 1 1 17 17 17 17 22 22 22 22 19 20 21 7 7 7 12 12 12 12 34 34 34 34 2 2 2 -92.4721 -177.4882 162.4331 77.4171 76.2456 -8.7705 -2.077 -87.093 179.0334 81.5632 -70.99 -168.4603 8.1164 -89.3539 84.9949 -12.4754 -92.4683 158.6338 80.3778 3.902 -82.1468 10.9151 -1.1584 91.9036 173.5684 -93.3697 81.3722 174.4342 -12.0077 177.7353 66.3597 -44.3594 -102.137 -69.57 68.0218 176.6631 83.9319 -69.3727 -171.1956 38.8743 -10.351 -163.6557 94.5215 -55.4086 14.2939 118.5605 -71.3123 -175.4313 -91.0432 3.6221 -140.7302 -46.0649 -175.1538 -80.4886 87.7276 -177.6071 -4.9071 -101.7183 165.9436 69.1324 77.1125 -19.6987 -8.084 -104.8952 5.946 -71.2412 -167.3209 86.2303 -106.7532 -103.6337 82.5591 173.8411 96.7995 -70.4983 -169.8233 61.4816 -3.8607 -171.1585 89.5165 -39.1786 4.433 31.5783 -75.1559 176.4746 99.8762 127.0215 20.2874 -88.0822 -91.6786 10.2366 164.9786 75.1852 -20.5856 174.2116 61.9289 -53.5083 -83.8847 -50.268 82.5587 -168.3673 58.7053 -60.5754 -170.5374 56.8028 177.625 -72.8926 91.081 -10.8719 178.8976 -75.9202 56.9053 11.3187 166.474 -91.8272 98.0575 72.3169 177.0805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 3.969634 0.000000 2.228195 3.112421 0.000000 4.071827 2.358195 3.476658 0.000000 5.707001 2.135165 5.229483 3.463860 0.000000 5.270276 2.163828 3.517500 3.514165 3.481805 0.000000 3.899091 6.929894 5.943397 7.423010 7.982328 8.563702 0.000000 2.221150 4.910567 3.530002 5.849667 6.413371 6.117327 2.836471 0.000000 4.316285 5.632642 5.973010 6.546990 6.042258 7.524158 2.726683 3.431385 0.000000 5.898351 8.726518 8.019390 9.102442 9.473125 10.512516 2.138953 4.948840 3.636517 0.000000 5.415715 7.783350 6.965509 8.896716 8.719211 9.160687 2.478801 3.441997 3.422265 3.264811 0.000000 3.955188 6.855912 4.971577 5.468203 8.424946 7.923187 6.120003 5.814395 7.284169 7.448218 8.313217 0.000000 2.269291 6.078998 3.600418 5.685718 7.895722 7.066318 4.285402 3.432366 5.821088 6.063638 6.029977 2.783527 0.000000 4.421335 7.669273 6.206208 6.576489 8.935311 9.170726 4.908457 5.725418 6.315262 5.677511 7.331286 2.347469 3.411401 0.000000 5.605782 7.628421 6.354060 5.707856 8.893642 8.690296 7.821873 7.643130 8.596358 8.922382 10.133102 2.144983 4.887615 3.442259 0.000000 5.310876 8.545998 6.104232 7.332670 10.308079 9.309808 7.067651 6.785388 8.774022 8.326437 9.058695 2.173682 3.356914 3.526316 3.518530 0.000000 4.247594 8.066887 6.244761 7.633104 9.474536 9.502935 3.345116 4.611062 5.595226 4.149098 5.516846 3.853423 2.950654 2.396092 5.594555 4.237419 0.000000 2.929431 5.977200 5.137500 5.822640 7.032494 7.770816 2.255355 3.357702 3.185636 3.508640 4.634509 4.358267 3.417180 3.146028 5.773647 5.796209 2.767659 0.000000 4.227184 7.951431 6.049311 8.220113 9.417663 9.224218 2.297993 3.372730 4.928818 3.554155 3.538017 5.609925 3.432768 4.685659 7.599900 5.838766 2.449701 3.405397 0.000000 5.456504 9.386438 7.014290 8.829110 11.037764 10.488815 5.139805 5.871468 7.564923 5.941332 6.897655 4.173227 3.424554 3.508923 5.955195 3.376793 2.150238 4.812678 3.374449 0.000000 6.029662 9.580404 8.169334 9.152492 10.688501 11.234129 3.894319 6.102010 6.036640 3.473465 5.939023 5.514684 5.069617 3.403509 6.816967 5.915451 2.141655 3.669198 3.580920 3.472981 0.000000 3.495512 3.846683 2.562268 2.427988 5.615517 4.274864 7.304771 5.554828 7.313996 9.153197 8.889886 3.958164 4.241209 5.733094 4.549472 5.393816 6.706686 5.758171 7.394725 7.365825 8.555197 0.000000 2.451869 4.451638 3.527728 3.192795 5.831997 5.908601 5.292694 4.559600 5.471342 6.834270 7.336837 2.646918 3.168063 3.404670 3.526608 4.690879 4.593843 3.326691 5.719407 5.818740 6.132327 2.741840 0.000000 3.945131 5.897338 3.653716 4.566398 7.745804 6.303099 7.307028 5.939058 8.105314 9.056695 9.079458 2.553372 3.324952 4.793607 3.514437 3.310015 5.751664 5.807334 6.755538 5.818896 7.707594 2.271203 3.188034 0.000000 5.049701 4.451530 3.233415 3.628844 6.232997 3.742869 8.946038 6.742632 8.887713 10.930255 10.182877 5.764469 5.729203 7.736981 6.294415 6.717383 8.495520 7.682826 8.861324 8.871373 10.466085 2.149838 4.871262 3.442038 0.000000 5.381414 5.433414 4.966529 3.196196 6.609883 5.996846 8.777038 7.578786 8.699323 10.328126 10.693596 4.221280 5.797104 5.984166 3.541122 5.800167 7.675539 6.820771 8.963097 8.316396 9.242394 2.439804 3.506439 3.227811 3.659642 0.000000 4.020919 3.698608 4.677759 5.398015 4.169867 5.307567 4.537011 3.223720 2.627291 6.053314 4.635484 7.750811 6.104622 7.562632 9.050047 9.278434 7.055705 4.701891 6.179750 8.734345 8.084459 6.402921 5.542648 7.720501 7.476405 8.142972 0.000000 2.540926 2.718879 3.496548 3.307937 3.655661 4.754034 4.500986 3.355167 3.252782 6.123449 5.794189 5.603856 4.691647 5.646131 6.627918 7.414870 5.860652 3.417435 5.879598 7.541657 7.085204 4.344872 3.139463 5.701425 5.886555 5.749871 2.552100 0.000000 4.038982 2.452322 3.469599 4.635903 3.581523 3.272464 6.068278 3.743294 4.789797 7.921264 6.166483 7.802871 6.145825 8.291744 9.078105 9.196168 7.962504 5.963602 7.109057 9.273033 9.424013 5.432750 5.644569 7.009970 5.891257 7.463561 2.314992 3.193252 0.000000 5.263854 5.511451 5.875666 7.378763 6.059288 6.655425 4.748294 3.564117 3.405285 6.099804 3.673556 9.107797 6.968995 8.788073 10.678394 10.309276 7.713413 5.810583 6.174471 9.215962 8.630113 8.030671 7.249175 9.074724 8.887995 10.003147 2.168782 4.560233 3.384476 0.000000 5.797405 4.284711 6.306008 5.961167 3.597604 5.948380 6.142086 5.326048 3.602702 7.216264 6.212241 9.194198 7.960729 8.896743 10.152016 10.946802 8.702489 6.079494 8.066691 10.545888 9.458077 7.593724 6.734487 9.212975 8.631805 8.956017 2.139200 3.620704 3.552215 3.489833 0.000000 5.311805 6.541771 6.845828 7.724109 6.874150 8.283188 3.100330 3.920989 1.351399 3.658465 2.757717 8.427966 6.702315 7.396490 9.852993 9.757555 6.342629 4.267768 5.230114 8.215497 6.620129 8.450220 6.735856 9.201788 9.890723 9.972020 3.055901 4.421805 5.257972 2.924644 3.910313 0.000000 4.845255 6.884307 6.056685 8.214634 7.929708 8.072784 3.007535 2.669668 3.483377 4.372345 1.350493 8.173698 5.728343 7.561921 10.027587 8.957306 5.901456 4.827787 3.887570 7.181979 6.728215 8.200210 7.014758 8.560821 9.288512 10.184937 3.858235 5.256003 5.056734 2.698707 5.638810 2.953080 0.000000 5.705944 4.923310 5.269273 2.584560 5.722249 5.611000 9.009788 7.814052 8.518971 10.508526 10.853923 5.192342 6.559526 6.634622 4.481268 6.972686 8.322560 7.039521 9.514589 9.225777 9.764624 2.973437 3.847932 4.371811 4.087844 1.349049 7.827220 5.466912 7.184780 9.820188 8.334679 9.801641 10.323449 0.000000 H3Mo7S24(3-) 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 1441.140000000001 AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1619,.096,.6511;-4.032,.2109,-.2247;-1.8116,1.09,1.7714;-3.1242,2.114,-1.2807;-5.286,-.5464,-1.778;-5.2959,1.1007,1.2895;2.1038,-3.0041,-.0263;.0148,-1.9233,1.5592;-.1652,-3.7256,-1.3552;3.4378,-4.1938,-1.2011;1.5356,-5.0023,1.3261;2.1811,3.1039,-.4008;1.7691,1.0227,1.4011;3.4153,1.4728,-1.5528;1.9815,4.5773,-1.9468;3.6076,3.8128,1.0783;4.0183,-.2611,-.0129;1.7001,-1.1459,-1.2389;3.3865,-1.999,1.5939;5.1891,.8477,1.4095;5.3652,-1.3061,-1.3092;-1.7036,3.2186,.3492;.044,1.7381,-1.158;.3023,3.9898,1.0841;-3.0686,4.0691,1.7759;-1.5107,4.8686,-1.4377;-2.4295,-3.122,-.1672;-1.7041,-.8694,-1.1226;-3.7075,-1.7589,1.1995;-2.1282,-4.7522,1.2311;-3.7498,-3.7988,-1.7083;-.1186,-4.99,-.8804;.4547,-4.5228,1.9786;-2.4865,4.4214,-2.2549; 0.0408726 0.0360534 0.0219037 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= 937 937 937 937 937 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -10034.8562065249 -10034.8562065241 0.000000000840 -10034.8562065252 -0.000000001088 -10034.8562065 3 -0.0000 9.700691657721e+03 -4.815430099636e+04 1.625925122078e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762040031 LenY= 14761102039 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10126 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 670000000 NMat= 105 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.90D-13 1.00D-09 XBig12= 2.38D+04 3.49D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.90D-13 1.00D-09 XBig12= 2.17D+04 1.32D+01. 102 vectors produced by pass 2 Test12= 2.90D-13 1.00D-09 XBig12= 1.16D+03 1.64D+00. 102 vectors produced by pass 3 Test12= 2.90D-13 1.00D-09 XBig12= 4.09D+01 2.72D-01. 102 vectors produced by pass 4 Test12= 2.90D-13 1.00D-09 XBig12= 7.74D-01 4.22D-02. 102 vectors produced by pass 5 Test12= 2.90D-13 1.00D-09 XBig12= 4.19D-03 2.61D-03. 102 vectors produced by pass 6 Test12= 2.90D-13 1.00D-09 XBig12= 3.08D-05 2.03D-04. 78 vectors produced by pass 7 Test12= 2.90D-13 1.00D-09 XBig12= 9.21D-08 8.17D-06. 10 vectors produced by pass 8 Test12= 2.90D-13 1.00D-09 XBig12= 3.00D-10 5.63D-07. 3 vectors produced by pass 9 Test12= 2.90D-13 1.00D-09 XBig12= 7.85D-13 2.26D-08. 2 vectors produced by pass 10 Test12= 2.90D-13 1.00D-09 XBig12= 2.22D-15 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 807 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 859.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1018.717 -14.4781026 .598 3.428 1.629 534.009 3823.640 -148.8614343 .769 67.958 21.6042941 .354 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 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 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 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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0.187254 0.431169 55 0.149593e+01 0.174910 0.402745 56 0.147524e+01 0.168862 0.388820 57 0.145982e+01 0.164298 0.378310 58 0.143288e+01 0.156211 0.359690 59 0.141465e+01 0.150649 0.346882 60 0.137162e+01 0.137235 0.315995 61 0.135892e+01 0.133194 0.306690 62 0.135006e+01 0.130353 0.300149 63 0.133723e+01 0.126207 0.290602 64 0.132698e+01 0.122863 0.282902 65 0.131266e+01 0.118151 0.272053 66 0.130144e+01 0.114424 0.263470 67 0.129134e+01 0.111042 0.255684 68 0.128686e+01 0.109530 0.252202 69 0.127169e+01 0.104382 0.240348 70 0.126463e+01 0.101964 0.234782 71 0.123834e+01 0.092840 0.213772 72 0.121923e+01 0.086087 0.198222 73 0.119315e+01 0.076696 0.176600 74 0.118219e+01 0.072686 0.167366 75 0.117478e+01 0.069958 0.161084 76 0.116595e+01 0.066681 0.153539 77 0.115213e+01 0.061501 0.141612 78 0.114101e+01 0.057288 0.131910 79 0.113255e+01 0.054058 0.124472 80 0.111097e+01 0.045702 0.105232 81 0.110575e+01 0.043658 0.100527 82 0.110387e+01 0.042919 0.098824 83 0.109933e+01 0.041129 0.094704 84 0.109468e+01 0.039288 0.090464 85 0.109366e+01 0.038884 0.089534 86 0.109110e+01 0.037865 0.087187 87 0.108848e+01 0.036820 0.084781 88 0.108720e+01 0.036309 0.083604 89 0.108345e+01 0.034808 0.080147 90 0.108103e+01 0.033838 0.077916 0.100000e+01 0.000000 0.000000 0.218302e+10 9.339058 21.503976 0.152764e+09 8.184020 18.844402 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0541 0.0659 0.1751 1.0706 -686.5024 -664.7410 -530.3972 -6.7631 -0.0999 -0.9974 -59.2888 -37.5275 96.8163 -6.7631 -0.0999 -0.9974 50.1286 30.5958 9.1540 -23.0910 35.6351 -5.5216 5.7819 1.4668 -12.4608 31.0686 -30911.5947 -27516.3676 -4885.3209 -26.9952 -40.3426 -72.4619 271.1279 -11.5331 -26.9444 -9743.2943 -5683.9471 -5165.2112 -268.2530 47.8605 -31.9450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -10034.8562065 0. 0. 0. 6.017E-9 4.97E-6 0.0690838 0.1222911 -43.5286303,-28.3001065,71.8287368,-5.8457886,-0.8074973,3.8537843 C01 [X(H3Mo7S24)] -0.4135014 -0.0445493 0.0666365 1.7667606 -0.026596 0.0259922 0.1478609 1.6768952 0.0590125 -0.025891 -0.0122138 0.1812437 1.7884924 0.1010899 0.0448222 0.4308046 1.4134609 -0.2449292 0.5310971 0.4268235 0.9081902 -0.6901953 0.1985203 -0.0936811 0.3696227 -0.5440115 -0.0099429 -0.0943113 0.0010624 -0.2233086 -0.7291623 -0.4459853 0.1868625 -0.6048341 -0.9549071 -0.0182431 0.120028 -0.1051412 -0.2711384 -0.7843 -0.189542 0.461685 -0.3456261 -0.1831216 0.2093138 0.8178637 0.12774 -0.6203315 -0.8793891 0.1677867 -0.4333567 0.238808 -0.3165176 0.1824799 -0.8889292 0.0832083 -0.5441093 1.2585598 -0.5094896 0.0593036 -0.5588515 2.5395693 -0.0267593 -0.2935092 -0.2756742 0.866609 -0.3686098 0.1832697 -0.0233961 0.2030654 -1.052161 -0.0968942 0.0018267 -0.1187781 -0.2099222 -0.6166139 -0.0400243 0.0593421 -0.0027358 -0.2266168 0.1216512 -0.0113861 0.202095 -0.2311861 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