Gaussian 16 GINC-O0167 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;0,1.897,2.629;.791,-5.388,-2.033;1.647,.948,-2.63; 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 8 9 12 12 12 12 12 14 17 17 17 22 22 22 26 27 27 27 28 3 8 13 18 23 28 3 4 5 6 29 22 22 8 9 10 11 19 27 32 27 13 14 15 16 24 17 19 20 21 24 25 26 33 29 30 31 34 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 1.3105 2.4043 2.763 2.4039 2.1921 2.1928 2.4043 2.4045 2.4045 2.1931 2.1931 2.4043 2.1928 2.1921 1.3101 2.4039 2.1921 2.1928 1.3105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 1 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 1 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 8 8 8 9 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 28 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 32 27 32 32 27 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 33 9 29 30 31 29 30 31 30 31 31 34 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 99.312 117.4785 91.4527 121.857 121.857 110.8787 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 119.99 76.135 80.4178 89.5515 162.0548 150.5134 104.1975 93.2945 93.1513 104.2308 107.2749 117.4553 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|estimate D2E/DX2 A87 A88 A89 A90 A91 A92 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 D119 D120 D121 D122 D123 8 8 13 13 23 23 28 28 3 3 3 13 13 13 18 18 18 28 28 28 3 8 18 23 12 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 9 10 10 10 11 11 11 19 19 19 8 10 11 19 8 9 10 11 1 1 1 1 7 7 7 7 32 32 32 32 7 7 7 7 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 1 1 1 1 13 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 8 8 8 8 8 8 8 8 8 8 8 8 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 8 8 8 8 13 13 13 13 28 28 28 28 28 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 8 8 8 8 9 9 9 9 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 32 7 27 32 7 27 32 7 27 32 12 12 12 12 34 34 34 34 34 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 32 1 27 32 1 27 32 1 27 32 27 27 27 27 17 17 17 17 9 29 30 31 9 29 30 31 9 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 33 33 33 33 2 2 2 2 -86.9264 179.9393 180.0 86.8657 93.0736 -0.0607 0.0 -93.1343 179.9394 86.9058 -46.5774 -86.9058 -179.9394 46.5774 -0.0606 -93.0942 133.4226 93.0942 0.0606 -133.4226 -86.8657 -179.9393 93.1343 0.0607 46.5607 133.4263 -133.5 -46.5737 46.5 -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 145.456 -28.5733 71.1089 -159.2956 171.4304 -88.8874 40.7082 78.1585 177.8407 -52.5637 -19.6524 175.0364 66.2898 -57.9466 -95.7715 -58.1707 66.5062 175.2166 83.8218 -78.1585 -171.4304 28.5733 -15.8604 -177.8407 88.8874 -71.1089 -145.456 52.5637 -40.7082 159.2956 19.6524 57.9466 -66.2898 -175.0364 -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 -71.727 -124.6526 31.2967 129.3882 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|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 44 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00394 0.00573 0.00785 0.00894 0.01076 0.01248 0.01438 0.01449 0.01677 0.01750 0.02060 0.02381 0.02553 0.02609 0.02994 0.03424 0.03686 0.03904 0.04464 0.04550 0.04867 0.05146 0.05809 0.06038 0.06114 0.06494 0.06687 0.07312 0.07426 0.07830 0.08075 0.08363 0.08573 0.09046 0.09262 0.09926 0.10127 0.10418 0.10549 0.10648 0.11030 0.11328 0.11451 0.11744 0.11777 0.11904 0.12145 0.12235 0.12443 0.12627 0.12693 0.12883 0.13073 0.13114 0.13430 0.13660 0.13928 0.14505 0.14634 0.14849 0.15118 0.15274 0.15756 0.15814 0.15884 0.16175 0.16398 0.16808 0.17286 0.17752 0.18118 0.18948 0.19147 0.19996 0.20639 0.20744 0.20787 0.20851 0.20931 0.21008 0.21297 0.21440 0.21856 0.22717 0.22997 0.24538 0.24857 0.27235 0.27503 0.28920 0.29039 0.29691 0.33887 0.38559 0.45721 -4.93146339e-06 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 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 5.13102 5.29612 4.44519 4.11411 4.05613 4.80277 5.27151 4.50496 4.06602 4.06062 4.67545 4.37980 4.59268 5.03021 4.52275 4.06759 4.04254 4.55932 5.14575 2.55712 4.65829 5.08042 4.40565 4.08310 4.04435 4.68743 4.65360 4.45580 4.04115 4.07721 4.34181 4.02332 4.71958 2.55310 4.45059 4.04657 4.07278 2.55229 1.27939 1.37627 1.63214 1.27804 1.45685 1.43167 1.24436 1.83324 1.88503 1.89596 1.62410 1.60358 1.34394 2.71218 1.65513 1.36462 1.69082 1.80486 2.64203 1.91585 1.74124 1.61721 1.83480 1.70114 1.56561 1.70032 1.25448 2.59729 1.75879 1.37583 1.67078 1.81694 2.53722 1.92145 1.74668 1.72920 1.79408 1.93772 1.91416 1.67205 2.03159 2.08428 1.93120 1.38598 2.69397 1.69445 1.34893 1.70886 1.80914 2.62233 1.88937 1.66106 1.69937 1.60576 1.85467 2.65831 1.75923 1.57727 1.73236 1.76519 1.89416 2.04245 1.49928 1.66219 1.81351 2.58932 2.63235 1.83132 1.32948 1.79902 1.54499 1.84642 2.14250 1.71324 1.21780 1.43824 1.71324 2.60728 2.57490 1.76595 1.61971 1.72758 1.81184 1.92191 1.83011 2.03758 2.71105 2.91153 2.65432 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0.00015 0.00010 0.00001 -0.00005 -0.00022 0.00012 0.00006 -0.00011 -0.00008 -0.00014 -0.00032 -0.00003 -0.00009 -0.00026 0.00010 0.00002 -0.00001 0.00007 -0.00003 0.00001 0.00009 0.00006 0.00004 0.00005 -0.00002 0.00033 0.00010 0.00011 0.00004 0.00039 -0.00005 -0.00003 -0.00011 0.00025 -0.00006 0.00004 0.00010 0.00008 0.00000 0.00016 -0.00010 -0.00001 0.00016 -0.00001 0.00001 0.00015 -0.00001 0.00001 0.00018 0.00011 -0.00029 -0.00012 -0.00008 0.00022 0.00003 0.00002 -0.00000 -0.00012 -0.00007 -0.00001 -0.00002 0.00003 0.00004 0.00001 0.00017 0.00008 -0.00002 0.00008 5.13085 5.29631 4.44504 4.11414 4.05616 4.80301 5.27162 4.50480 4.06599 4.06061 4.67569 4.37976 4.59274 5.03047 4.52251 4.06759 4.04256 4.55946 5.14568 2.55711 4.65861 5.08078 4.40548 4.08310 4.04438 4.68757 4.65385 4.45562 4.04117 4.07722 4.34177 4.02330 4.71968 2.55314 4.45048 4.04658 4.07280 2.55230 1.27944 1.37634 1.63212 1.27800 1.45687 1.43158 1.24428 1.83319 1.88513 1.89599 1.62409 1.60357 1.34396 2.71228 1.65505 1.36449 1.69088 1.80494 2.64194 1.91583 1.74130 1.61711 1.83485 1.70113 1.56555 1.70030 1.25453 2.59741 1.75869 1.37575 1.67084 1.81701 2.53718 1.92144 1.74668 1.72915 1.79404 1.93768 1.91428 1.67203 2.03181 2.08406 1.93120 1.38599 2.69415 1.69431 1.34893 1.70894 1.80922 2.62233 1.88931 1.66105 1.69924 1.60566 1.85483 2.65839 1.75912 1.57726 1.73235 1.76525 1.89413 2.04244 1.49930 1.66225 1.81343 2.58932 2.63232 1.83136 1.32945 1.79900 1.54496 1.84649 2.14243 1.71337 1.21782 1.43829 1.71305 2.60733 2.57496 1.76583 1.61960 1.72763 1.81193 1.92197 1.83019 2.03747 2.71102 2.91156 2.65433 3.02770 3.38815 3.46586 -1.55809 3.12434 -3.06695 1.61548 1.33694 -0.26381 -0.24963 -1.85039 -3.03726 1.47554 -0.86522 -1.63602 2.87678 0.53603 0.21822 -1.55216 2.39027 1.89345 0.12306 -2.21769 -1.84054 -3.13572 1.75293 -0.26810 0.55302 2.36783 -2.56092 -1.15565 0.74284 -1.29656 0.40784 0.06386 1.76826 -3.08863 -1.38422 1.59396 -2.98482 -0.39134 -3.11045 1.21320 -0.92366 -1.59766 -1.06799 1.10825 3.03828 1.44661 -1.18436 -3.01480 0.48596 -0.38984 -3.02082 1.43193 -1.35049 0.46507 2.09543 -1.33801 -3.13524 -1.55271 0.42175 2.63797 -0.32649 1.64797 -2.41900 2.95953 -1.34920 0.86703 1.26234 -3.04638 -0.83016 -0.50149 -3.13129 1.19001 -1.08835 -1.54836 -0.98212 1.03964 3.00205 1.43767 -1.40686 -3.11821 0.41439 -0.41425 3.02440 1.31306 -1.43754 -2.59221 0.84645 -0.86490 2.66769 0.49611 1.06716 -1.15602 -3.09584 -1.26276 0.24225 -3.05424 1.55364 -0.40139 -3.09197 1.25304 -1.08043 -1.29321 -0.60797 1.41505 -2.96237 1.13808 -1.23029 -3.13177 0.94664 -2.96357 -1.02429 1.28791 -0.29997 3.13105 -1.30426 -1.85604 -2.85678 -0.15266 1.64803 1.52079 0.98365 -3.06755 -1.08792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000032 0.001264 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.400115e-07 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 8 9 12 12 12 12 12 14 17 17 17 22 22 22 26 27 27 27 28 3 8 13 18 23 28 3 4 5 6 29 22 22 8 9 10 11 19 27 32 27 13 14 15 16 24 17 19 20 21 24 25 26 33 29 30 31 34 2.7152 2.8026 2.3523 2.1771 2.1464 2.5415 2.7896 2.3839 2.1516 2.1488 2.4741 2.3177 2.4303 2.6619 2.3933 2.1525 2.1392 2.4127 2.723 1.3532 2.4651 2.6884 2.3314 2.1607 2.1402 2.4805 2.4626 2.3579 2.1385 2.1576 2.2976 2.129 2.4975 1.351 2.3552 2.1414 2.1552 1.3506 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 1 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 1 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 8 8 8 9 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 28 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 32 27 32 32 27 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 33 9 29 30 31 29 30 31 30 31 31 34 27 73.3036 78.8546 93.5149 73.2265 83.4715 82.0284 71.2966 105.0369 108.0044 108.6304 93.0539 91.8786 77.0019 155.3967 94.8319 78.1867 96.8766 103.4107 151.3774 109.7699 99.7656 92.6593 105.1261 97.4681 89.7029 97.4212 71.8766 148.8137 100.7712 78.8291 95.7287 104.1033 145.3722 110.0908 100.0775 99.0761 102.7934 111.0235 109.6735 95.8011 116.4018 119.4204 110.6495 79.4108 154.3531 97.0846 77.288 97.9105 103.6561 150.2484 108.2528 95.1715 97.3665 92.0031 106.2646 152.3099 100.7964 90.3709 99.2571 101.1379 108.5272 117.024 85.9025 95.2367 103.9064 148.3569 150.8227 104.927 76.1737 103.0762 88.5212 105.7922 122.756 98.1617 69.7747 82.4053 98.1614 149.3859 147.5312 101.1813 92.8025 98.9831 103.8105 110.1173 104.8578 116.7449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A87 A88 A89 A90 A91 3 8 13 3 8 1 1 1 1 1 18 23 28 18 23 8 3 3 8 3 -1 -1 -1 -2 -2 155.332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 166.8185 152.0811 173.4752 194.1211 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 8 8 13 13 23 23 28 28 3 3 3 13 13 13 18 18 18 28 28 28 3 8 18 23 12 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 9 10 10 10 11 11 11 19 19 19 8 10 11 19 8 9 10 11 1 1 1 1 7 7 7 7 32 32 32 32 7 7 7 7 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 1 1 1 1 13 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 8 8 8 8 8 8 8 8 8 8 8 8 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 8 8 8 8 13 13 13 13 28 28 28 28 28 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 8 8 8 8 9 9 9 9 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 32 7 27 32 7 27 32 7 27 32 12 12 12 12 34 34 34 34 34 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 32 1 27 32 1 27 32 1 27 32 27 27 27 27 17 17 17 17 9 29 30 31 9 29 30 31 9 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 33 33 33 33 2 2 2 -89.2705 179.0094 -175.7221 92.5578 76.6085 -15.1116 -14.2962 -106.0163 -174.0102 84.5514 -49.5777 -93.7283 164.8334 30.7043 12.5146 -88.9237 136.9472 108.4958 7.0575 -127.0716 -105.4555 -179.661 100.434 -15.3596 31.658 135.643 -146.7581 -66.237 42.5371 -74.2929 23.3639 3.6457 101.3025 -176.9646 -79.3078 91.3226 -171.0206 -22.419 -178.2084 69.5199 -52.9241 -91.5343 -61.1824 63.4979 174.082 82.8849 -67.8604 -172.7376 27.8403 -22.3336 -173.0789 82.0439 -77.3782 26.6417 120.0469 -76.6713 -179.6418 -88.9644 24.1673 151.1572 -18.7137 94.418 -138.5921 169.5733 -77.2949 49.695 72.3286 -174.5397 -47.5498 -28.7389 -179.4107 68.1833 -62.3621 -88.7127 -56.2723 59.5618 172.0012 82.3703 -80.6102 -178.6588 23.7235 -23.7405 173.279 75.2304 -82.3873 -148.52 48.4995 -49.5491 152.8332 28.4283 61.1419 -66.2403 -177.3832 -72.3509 13.8709 -174.9893 89.0174 -23.0076 -177.1566 71.7936 -61.9124 -74.0948 -34.8345 81.0662 -169.7374 65.2239 -70.4838 -179.4326 54.2258 -169.8021 -58.6886 73.7917 -17.1803 179.3999 -74.728 -106.342 -163.683 -8.7489 94.4245 87.1255 56.3547 -175.7561 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 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10.862176 9.926427 7.843435 0.000000 3.169205 3.537770 4.212321 3.563003 3.561480 5.679648 5.529892 4.301679 4.047111 6.352955 7.203519 6.310588 5.500039 6.099608 6.820875 8.327180 6.447605 3.628536 6.578377 8.411798 7.049373 4.960188 3.306093 6.297916 6.693053 5.638754 3.948800 1.350614 4.384026 6.084269 3.909232 5.402074 6.487692 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:.4612,-.0549,.6165;-3.0743,-2.5583,.033;-.7052,-1.7234,-1.1802;-1.4056,-3.7829,1.2158;-4.5706,-2.6029,1.5786;-3.634,-3.8884,-1.559;-.6523,3.9954,-.1577;-1.2047,1.5275,-.9884;-2.4288,3.1346,1.1955;.1637,5.2892,1.3567;-1.6507,5.1536,-1.6536;3.7939,-1.3778,.0284;1.9403,.1305,-1.2032;3.9476,.589,1.2708;4.4982,-2.7444,1.5467;5.33,-1.1651,-1.4466;3.0843,2.3866,-.174;.675,1.8149,1.711;1.3578,3.4515,-1.3762;4.6471,2.5173,-1.6279;3.4678,3.8365,1.377;.3252,-3.6803,-.4872;1.1434,-1.6621,1.8649;2.4293,-3.0641,-1.1745;-.2593,-5.1122,-1.9503;1.3819,-4.988,1.3596;-3.767,1.4942,-.0674;-1.9442,-.3789,1.3705;-3.8232,-.5597,-1.2185;-4.6458,2.7429,-1.5687;-5.1489,1.209,1.5617;-.964,1.264,-2.2936;2.6679,-4.8795,.9601;-1.8652,-.5784,2.704; 0.0377950 0.0369740 0.0213662 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= 939 937 937 939 939 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= 936 936 936 936 936 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 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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 1.31309891e+00 -8.93737616e-01 3.87516358e-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 -0.057488029 -0.073702654 -0.005500141 0.030753897 -0.000716452 0.010653848 -0.001548706 0.004846390 -0.008064244 -0.004912761 -0.007590413 0.005356653 -0.011423192 -0.004447871 0.009638406 -0.011997645 0.004218107 -0.015083866 -0.024072674 0.026373860 -0.004630700 -0.001396556 0.014436320 -0.015834575 0.002581408 -0.003273264 0.004443115 0.010719236 -0.008460339 0.014969505 0.002771406 -0.011005708 -0.010694051 -0.019636557 -0.009111964 -0.001973968 0.015077767 0.010222607 -0.003178445 0.005583321 -0.001617315 0.002380587 0.003803402 0.005465040 0.007759236 0.010330835 0.007294732 -0.012368814 -0.024814673 -0.000113112 0.004619943 0.023500733 -0.002486937 0.006843093 0.003094052 -0.000449135 -0.002574802 0.011294958 0.003743280 -0.012953733 0.011290129 -0.004238929 0.011366671 0.000952190 0.046316772 0.056203234 0.004750097 0.010417098 0.001592645 0.012836650 0.002032015 -0.004677904 -0.010600493 0.006631231 -0.017315952 0.029121183 -0.032795395 -0.027166753 0.019495952 0.037472459 -0.001876714 0.014565289 0.006940984 0.016643985 -0.001442672 -0.002712857 -0.004664352 -0.002340190 -0.012875295 -0.012680587 -0.009679643 -0.008620478 0.012961731 0.003660475 -0.003829622 0.021467936 -0.029928285 0.000485414 -0.004377007 -0.004900903 0.001151431 -0.021283984 0.073702654 0.017114799 (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 open 1 1 1 -10034.8728118141 -10034.8728155440 -0.000003729943 -10034.8727954957 0.000020048348 -10034.8728154201 -0.000019924464 -10034.8728157155 -0.000000295404 -10034.8728163503 -0.000000634791 -10034.8728163874 -0.000000037027 -10034.8728163963 -0.000000008979 -10034.8728163984 -0.000000002059 -10034.8728163992 -0.000000000757 -10034.8728163995 -0.000000000298 -10034.8728163994 0.000000000015 -10034.8728164 12 -0.0000 9.700787375722e+03 -4.799179870841e+04 1.617730064404e+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 -10034.8728164 0. 0. 0. 8.947E-9 4.056E-5 -40.5453691,-38.2056991,78.7510683,-0.0921714,-0.5529925,-2.6195316 C01 [X(H3Mo7S24)] -0.4520639 -0.5773548 -0.0254419 0.000032521 0.000013829 0.000112553 -0.000011422 0.000051566 0.000058378 -0.000007511 0.000018942 0.000008596 0.000006517 -0.000050917 0.000010475 -0.000005227 0.000011900 -0.000003750 -0.000007113 -0.000027345 -0.000002324 -0.000072929 -0.000025694 0.000089954 0.000011009 -0.000056589 -0.000046515 0.000059207 0.000015850 0.000029333 0.000015445 -0.000013873 0.000031941 0.000021124 -0.000036375 -0.000020780 0.000073128 -0.000021027 0.000071746 -0.000019694 -0.000012078 -0.000028333 -0.000042579 0.000088671 -0.000021373 -0.000019334 0.000002255 -0.000023919 -0.000017204 0.000036394 -0.000021207 -0.000025494 -0.000084962 -0.000050189 0.000037120 0.000106987 -0.000057725 0.000016556 0.000042008 0.000039738 -0.000003680 -0.000011331 0.000005577 -0.000006384 -0.000036706 0.000038578 0.000006919 0.000037564 -0.000053388 0.000006683 -0.000015945 -0.000004941 -0.000055702 -0.000004193 -0.000022894 0.000026441 -0.000032497 -0.000000256 -0.000044874 -0.000023542 -0.000026934 -0.000080433 0.000046129 -0.000089163 0.000012924 -0.000033338 -0.000067346 0.000072496 -0.000035935 -0.000016662 0.000075779 0.000000105 -0.000018438 -0.000003440 0.000001160 0.000020961 -0.000058915 -0.000001377 0.000015670 0.000027085 0.000045226 0.000029484 -0.000019018 0.000005139 0.000013152 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:-.347,-.3013,-.631;3.9822,-.1029,-.0603;1.6067,-.9274,1.1475;3.4189,-2.0746,-1.276;5.182,.8117,-1.5945;5.2489,-.8331,1.5143;-1.9643,3.5598,.2175;-.0048,1.9429,1.0124;-.0399,4.0012,-1.1353;-3.4101,4.102,-1.2821;-1.8866,5.0606,1.7399;-2.1533,-3.4075,-.091;-1.6191,-1.0993,1.1796;-3.4914,-1.9321,-1.3024;-1.8711,-4.8906,-1.6367;-3.4883,-4.213,1.3751;-3.9145,-.0103,.1782;-1.6721,1.0582,-1.6967;-3.207,1.871,1.4111;-5.22,-.8964,1.6216;-5.1161,.922,-1.3521;1.9992,-3.0909,.4147;.102,-1.965,-1.9108;-.0347,-3.915,1.0952;3.3478,-3.8836,1.8589;1.9665,-4.7391,-1.4615;2.0297,3.5125,.1114;1.7438,.9397,-1.3712;3.3445,1.9099,1.2293;1.9575,5.0107,1.6396;3.2875,4.1686,-1.5111;-.027,1.5641,2.3112;.8885,-5.4535,-1.0704;1.7996,.7576,-2.7083; Gaussian 16 GINC-O0167 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:-.347,-.3013,-.631;3.9822,-.1029,-.0603;1.6067,-.9274,1.1475;3.4189,-2.0746,-1.276;5.182,.8117,-1.5945;5.2489,-.8331,1.5143;-1.9643,3.5598,.2175;-.0048,1.9429,1.0124;-.0399,4.0012,-1.1353;-3.4101,4.102,-1.2821;-1.8866,5.0606,1.7399;-2.1533,-3.4075,-.091;-1.6191,-1.0993,1.1796;-3.4914,-1.9321,-1.3024;-1.8711,-4.8906,-1.6367;-3.4883,-4.213,1.3751;-3.9145,-.0103,.1782;-1.6721,1.0582,-1.6967;-3.207,1.871,1.4111;-5.22,-.8964,1.6216;-5.1161,.922,-1.3521;1.9992,-3.0909,.4147;.102,-1.965,-1.9108;-.0347,-3.915,1.0952;3.3478,-3.8836,1.8589;1.9665,-4.7391,-1.4615;2.0297,3.5125,.1114;1.7438,.9397,-1.3712;3.3445,1.9099,1.2293;1.9575,5.0107,1.6396;3.2875,4.1686,-1.5111;-.027,1.5641,2.3112;.8885,-5.4535,-1.0704;1.7996,.7576,-2.7083; 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 8 9 12 12 12 12 12 14 17 17 17 22 22 22 26 27 27 27 28 3 8 13 18 23 28 3 4 5 6 29 22 22 8 9 10 11 19 27 32 27 13 14 15 16 24 17 19 20 21 24 25 26 33 29 30 31 34 2.7152 2.8026 2.3523 2.1771 2.1464 2.5415 2.7896 2.3839 2.1516 2.1488 2.4741 2.3177 2.4303 2.6619 2.3933 2.1525 2.1392 2.4127 2.723 1.3532 2.4651 2.6884 2.3314 2.1607 2.1402 2.4805 2.4626 2.3579 2.1385 2.1576 2.2976 2.129 2.4975 1.351 2.3552 2.1414 2.1552 1.3506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 1 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 1 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 8 8 8 9 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 28 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 32 27 32 32 27 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 33 9 29 30 31 29 30 31 30 31 31 34 27 73.3036 78.8546 93.5149 73.2265 83.4715 82.0284 71.2966 105.0369 108.0044 108.6304 93.0539 91.8786 77.0019 155.3967 94.8319 78.1867 96.8766 103.4107 151.3774 109.7699 99.7656 92.6593 105.1261 97.4681 89.7029 97.4212 71.8766 148.8137 100.7712 78.8291 95.7287 104.1033 145.3722 110.0908 100.0775 99.0761 102.7934 111.0235 109.6735 95.8011 116.4018 119.4204 110.6495 79.4108 154.3531 97.0846 77.288 97.9105 103.6561 150.2484 108.2528 95.1715 97.3665 92.0031 106.2646 152.3099 100.7964 90.3709 99.2571 101.1379 108.5272 117.024 85.9025 95.2367 103.9064 148.3569 150.8227 104.927 76.1737 103.0762 88.5212 105.7922 122.756 98.1617 69.7747 82.4053 98.1614 149.3859 147.5312 101.1813 92.8025 98.9831 103.8105 110.1173 104.8578 116.7449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 A89 A90 A91 A92 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 -2 155.332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.8185 152.0811 173.4752 194.1211 198.5741 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 8 8 13 13 23 23 28 28 3 3 3 13 13 13 18 18 18 28 28 28 3 8 18 23 12 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 9 10 10 10 11 11 11 19 19 19 8 10 11 19 8 9 10 11 1 1 1 1 7 7 7 7 32 32 32 32 7 7 7 7 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 1 1 1 1 13 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 8 8 8 8 8 8 8 8 8 8 8 8 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 8 8 8 8 13 13 13 13 28 28 28 28 28 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 8 8 8 8 9 9 9 9 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 32 7 27 32 7 27 32 7 27 32 12 12 12 12 34 34 34 34 34 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 32 1 27 32 1 27 32 1 27 32 27 27 27 27 17 17 17 17 9 29 30 31 9 29 30 31 9 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 33 33 33 33 2 2 2 2 -89.2705 179.0094 -175.7221 92.5578 76.6085 -15.1116 -14.2962 -106.0163 -174.0102 84.5514 -49.5777 -93.7283 164.8334 30.7043 12.5146 -88.9237 136.9472 108.4958 7.0575 -127.0716 -105.4555 -179.661 100.434 -15.3596 31.658 135.643 -146.7581 -66.237 42.5371 -74.2929 23.3639 3.6457 101.3025 -176.9646 -79.3078 91.3226 -171.0206 -22.419 -178.2084 69.5199 -52.9241 -91.5343 -61.1824 63.4979 174.082 82.8849 -67.8604 -172.7376 27.8403 -22.3336 -173.0789 82.0439 -77.3782 26.6417 120.0469 -76.6713 -179.6418 -88.9644 24.1673 151.1572 -18.7137 94.418 -138.5921 169.5733 -77.2949 49.695 72.3286 -174.5397 -47.5498 -28.7389 -179.4107 68.1833 -62.3621 -88.7127 -56.2723 59.5618 172.0012 82.3703 -80.6102 -178.6588 23.7235 -23.7405 173.279 75.2304 -82.3873 -148.52 48.4995 -49.5491 152.8332 28.4283 61.1419 -66.2403 -177.3832 -72.3509 13.8709 -174.9893 89.0174 -23.0076 -177.1566 71.7936 -61.9124 -74.0948 -34.8345 81.0662 -169.7374 65.2239 -70.4838 -179.4326 54.2258 -169.8021 -58.6886 73.7917 -17.1803 179.3999 -74.728 -106.342 -163.683 -8.7489 94.4245 87.1255 56.3547 -175.7561 -62.3379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00314 0.00439 0.00495 0.00577 0.00654 0.00696 0.00738 0.00907 0.00983 0.01063 0.01210 0.01249 0.01380 0.01437 0.01597 0.01714 0.01820 0.02048 0.02271 0.02360 0.02543 0.02701 0.02974 0.03071 0.03167 0.03363 0.03670 0.03896 0.03951 0.04014 0.04314 0.04422 0.04564 0.04868 0.05210 0.05408 0.05843 0.05937 0.06059 0.06322 0.06476 0.06514 0.06815 0.07065 0.07241 0.07712 0.07860 0.08249 0.08343 0.08423 0.08558 0.08991 0.09099 0.09471 0.09491 0.09762 0.10063 0.10220 0.10247 0.10546 0.10761 0.11093 0.11492 0.11652 0.12049 0.12176 0.12691 0.13100 0.13640 0.13925 0.14272 0.15028 0.15520 0.15603 0.18533 0.21180 0.21760 0.22096 0.22197 0.22579 0.23020 0.23418 0.24223 0.24762 0.25323 0.26167 0.26305 0.26354 0.26540 0.26605 0.26918 0.26947 0.28913 0.31586 0.33549 Angle between quadratic step and forces= 61.88 degrees. 1 2 3 0.00218154 0.00000326 0.00000000 0.00000273 0.00000084 0.00000084 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 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 5.13102 5.29612 4.44519 4.11411 4.05613 4.80277 5.27151 4.50496 4.06602 4.06062 4.67545 4.37980 4.59268 5.03021 4.52275 4.06759 4.04254 4.55932 5.14575 2.55712 4.65829 5.08042 4.40565 4.08310 4.04435 4.68743 4.65360 4.45580 4.04115 4.07721 4.34181 4.02332 4.71958 2.55310 4.45059 4.04657 4.07278 2.55229 1.27939 1.37627 1.63214 1.27804 1.45685 1.43167 1.24436 1.83324 1.88503 1.89596 1.62410 1.60358 1.34394 2.71218 1.65513 1.36462 1.69082 1.80486 2.64203 1.91585 1.74124 1.61721 1.83480 1.70114 1.56561 1.70032 1.25448 2.59729 1.75879 1.37583 1.67078 1.81694 2.53722 1.92145 1.74668 1.72920 1.79408 1.93772 1.91416 1.67205 2.03159 2.08428 1.93120 1.38598 2.69397 1.69445 1.34893 1.70886 1.80914 2.62233 1.88937 1.66106 1.69937 1.60576 1.85467 2.65831 1.75923 1.57727 1.73236 1.76519 1.89416 2.04245 1.49928 1.66219 1.81351 2.58932 2.63235 1.83132 1.32948 1.79902 1.54499 1.84642 2.14250 1.71324 1.21780 1.43824 1.71324 2.60728 2.57490 1.76595 1.61971 1.72758 1.81184 1.92191 1.83011 2.03758 2.71105 2.91153 2.65432 3.02771 3.38805 3.46577 -1.55806 3.12430 -3.06693 1.61544 1.33707 -0.26375 -0.24952 -1.85033 -3.03705 1.47570 -0.86529 -1.63587 2.87689 0.53589 0.21842 -1.55201 2.39018 1.89361 0.12318 -2.21782 -1.84055 -3.13568 1.75290 -0.26808 0.55254 2.36742 -2.56141 -1.15605 0.74241 -1.29666 0.40778 0.06363 1.76806 -3.08862 -1.38418 1.59388 -2.98487 -0.39129 -3.11032 1.21335 -0.92370 -1.59758 -1.06783 1.10825 3.03830 1.44661 -1.18439 -3.01484 0.48590 -0.38980 -3.02080 1.43194 -1.35050 0.46499 2.09521 -1.33817 -3.13534 -1.55272 0.42180 2.63819 -0.32662 1.64791 -2.41889 2.95961 -1.34905 0.86734 1.26237 -3.04629 -0.82990 -0.50159 -3.13131 1.19002 -1.08842 -1.54833 -0.98214 1.03955 3.00199 1.43763 -1.40691 -3.11818 0.41405 -0.41435 3.02429 1.31302 -1.43793 -2.59216 0.84648 -0.86479 2.66744 0.49617 1.06713 -1.15611 -3.09592 -1.26276 0.24209 -3.05414 1.55365 -0.40156 -3.09197 1.25304 -1.08058 -1.29320 -0.60798 1.41487 -2.96248 1.13837 -1.23018 -3.13169 0.94642 -2.96361 -1.02431 1.28791 -0.29985 3.13112 -1.30425 -1.85602 -2.85681 -0.15270 1.64802 1.52063 0.98358 -3.06752 -1.08800 0.00001 -0.00007 0.00000 0.00007 0.00002 -0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00006 -0.00000 -0.00003 -0.00005 0.00007 -0.00003 -0.00005 0.00003 0.00005 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00007 0.00007 0.00001 -0.00004 0.00003 0.00003 -0.00003 -0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00003 0.00009 0.00003 -0.00001 0.00003 -0.00007 -0.00005 -0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00002 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6.858713 9.541336 7.735833 9.500375 10.480008 11.231470 3.794426 5.505413 5.624788 2.872809 5.164857 7.365864 7.025015 8.750966 8.082560 8.762596 3.003474 3.673518 2.812289 4.134356 1.351044 9.115250 6.457165 8.095722 10.862176 9.926427 7.843435 0.000000 3.169205 3.537770 4.212321 3.563003 3.561480 5.679648 5.529892 4.301679 4.047111 6.352955 7.203519 6.310588 5.500039 6.099608 6.820875 8.327180 6.447605 3.628536 6.578377 8.411798 7.049373 4.960188 3.306093 6.297916 6.693053 5.638754 3.948800 1.350614 4.384026 6.084269 3.909232 5.402074 6.487692 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:.4612,-.0549,.6165;-3.0743,-2.5583,.033;-.7052,-1.7234,-1.1802;-1.4056,-3.7829,1.2158;-4.5706,-2.6029,1.5786;-3.634,-3.8884,-1.559;-.6523,3.9954,-.1577;-1.2047,1.5275,-.9884;-2.4288,3.1346,1.1955;.1637,5.2892,1.3567;-1.6507,5.1536,-1.6536;3.7939,-1.3778,.0284;1.9403,.1305,-1.2032;3.9476,.589,1.2708;4.4982,-2.7444,1.5467;5.33,-1.1651,-1.4466;3.0843,2.3866,-.174;.675,1.8149,1.711;1.3578,3.4515,-1.3762;4.6471,2.5173,-1.6279;3.4678,3.8365,1.377;.3252,-3.6803,-.4872;1.1434,-1.6621,1.8649;2.4293,-3.0641,-1.1745;-.2593,-5.1122,-1.9503;1.3819,-4.988,1.3596;-3.767,1.4942,-.0674;-1.9442,-.3789,1.3705;-3.8232,-.5597,-1.2185;-4.6458,2.7429,-1.5687;-5.1489,1.209,1.5617;-.964,1.264,-2.2936;2.6679,-4.8795,.9601;-1.8652,-.5784,2.704; 0.0377950 0.0369740 0.0213662 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= 936 936 936 936 936 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -10034.8728163988 -10034.8728163986 0.000000000153 -10034.8728163985 0.000000000109 -10034.8728164 3 -0.0000 9.700787376721e+03 -4.799179867091e+04 1.617730060556e+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= 1.90D+04 3.10D+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= 1.95D+04 8.72D+00. 102 vectors produced by pass 2 Test12= 2.90D-13 1.00D-09 XBig12= 6.75D+02 1.46D+00. 102 vectors produced by pass 3 Test12= 2.90D-13 1.00D-09 XBig12= 2.39D+01 1.96D-01. 102 vectors produced by pass 4 Test12= 2.90D-13 1.00D-09 XBig12= 5.31D-01 2.81D-02. 102 vectors produced by pass 5 Test12= 2.90D-13 1.00D-09 XBig12= 3.08D-03 2.38D-03. 102 vectors produced by pass 6 Test12= 2.90D-13 1.00D-09 XBig12= 2.38D-05 1.51D-04. 73 vectors produced by pass 7 Test12= 2.90D-13 1.00D-09 XBig12= 6.73D-08 8.21D-06. 9 vectors produced by pass 8 Test12= 2.90D-13 1.00D-09 XBig12= 2.20D-10 3.94D-07. 3 vectors produced by pass 9 Test12= 2.90D-13 1.00D-09 XBig12= 5.68D-13 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 799 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 856.72 Bohr**3. 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59 0.771432e+00 -0.112702 -0.259506 60 0.715560e+00 -0.145354 -0.334689 61 0.702929e+00 -0.153089 -0.352500 62 0.684872e+00 -0.164390 -0.378523 63 0.648832e+00 -0.187868 -0.432581 64 0.640139e+00 -0.193726 -0.446070 65 0.624704e+00 -0.204325 -0.470477 66 0.606168e+00 -0.217407 -0.500598 67 0.601347e+00 -0.220875 -0.508583 68 0.577448e+00 -0.238487 -0.549138 69 0.546602e+00 -0.262329 -0.604034 70 0.544523e+00 -0.263983 -0.607844 71 0.521028e+00 -0.283139 -0.651951 72 0.501677e+00 -0.299576 -0.689799 73 0.487593e+00 -0.311942 -0.718273 74 0.480375e+00 -0.318420 -0.733189 75 0.456761e+00 -0.340311 -0.783596 76 0.444980e+00 -0.351660 -0.809726 77 0.356312e+00 -0.448169 -1.031948 78 0.335153e+00 -0.474756 -1.093167 79 0.332789e+00 -0.477831 -1.100247 80 0.330019e+00 -0.481462 -1.108606 81 0.326701e+00 -0.485850 -1.118711 82 0.325481e+00 -0.487475 -1.122452 83 0.317507e+00 -0.498246 -1.147255 84 0.315187e+00 -0.501432 -1.154590 85 0.311252e+00 -0.506888 -1.167152 86 0.307438e+00 -0.512243 -1.179483 87 0.303456e+00 -0.517904 -1.192517 88 0.299843e+00 -0.523105 -1.204495 89 0.295198e+00 -0.529886 -1.220107 90 0.292441e+00 -0.533961 -1.229492 91 0.271402e+00 -0.566386 -1.304153 0.493095e+25 24.692930 56.857573 1 0.778708e+01 0.891374 2.052465 2 0.703145e+01 0.847045 1.950393 3 0.617293e+01 0.790491 1.820173 4 0.599622e+01 0.777878 1.791129 5 0.521358e+01 0.717136 1.651266 6 0.482841e+01 0.683804 1.574518 7 0.425103e+01 0.628494 1.447162 8 0.416868e+01 0.619999 1.427601 9 0.389517e+01 0.590527 1.359738 10 0.372421e+01 0.571034 1.314855 11 0.360452e+01 0.556848 1.282189 12 0.346421e+01 0.539604 1.242485 13 0.323909e+01 0.510423 1.175292 14 0.306356e+01 0.486227 1.119578 15 0.288344e+01 0.459910 1.058982 16 0.281896e+01 0.450089 1.036368 17 0.273162e+01 0.436420 1.004893 18 0.265883e+01 0.424690 0.977885 19 0.260804e+01 0.416314 0.958598 20 0.252122e+01 0.401611 0.924743 21 0.248198e+01 0.394799 0.909057 22 0.246837e+01 0.392411 0.903559 23 0.242390e+01 0.384515 0.885378 24 0.238226e+01 0.376989 0.868050 25 0.236672e+01 0.374147 0.861504 26 0.234234e+01 0.369651 0.851152 27 0.231609e+01 0.364756 0.839882 28 0.226299e+01 0.354682 0.816686 29 0.223800e+01 0.349859 0.805581 30 0.219765e+01 0.341958 0.787388 31 0.217816e+01 0.338089 0.778479 32 0.214532e+01 0.331493 0.763291 33 0.211646e+01 0.325610 0.749745 34 0.205214e+01 0.312206 0.718881 35 0.201917e+01 0.305172 0.702684 36 0.200243e+01 0.301556 0.694359 37 0.191582e+01 0.282355 0.650147 38 0.189527e+01 0.277671 0.639360 39 0.180429e+01 0.256307 0.590169 40 0.178659e+01 0.252026 0.580311 41 0.177841e+01 0.250031 0.575718 42 0.177445e+01 0.249063 0.573488 43 0.176301e+01 0.246255 0.567023 44 0.173456e+01 0.239189 0.550752 45 0.168953e+01 0.227765 0.524449 46 0.167766e+01 0.224705 0.517402 47 0.164483e+01 0.216121 0.497636 48 0.163150e+01 0.212587 0.489499 49 0.162097e+01 0.209776 0.483026 50 0.159245e+01 0.202067 0.465277 51 0.158238e+01 0.199311 0.458930 52 0.156401e+01 0.194239 0.447251 53 0.154413e+01 0.188684 0.434460 54 0.152743e+01 0.183962 0.423587 55 0.150193e+01 0.176649 0.406750 56 0.149362e+01 0.174239 0.401201 57 0.147713e+01 0.169420 0.390103 58 0.145362e+01 0.162451 0.374058 59 0.141930e+01 0.152073 0.350162 60 0.137294e+01 0.137652 0.316955 61 0.136262e+01 0.134374 0.309407 62 0.134797e+01 0.129680 0.298598 63 0.131914e+01 0.120289 0.276977 64 0.131227e+01 0.118022 0.271756 65 0.130016e+01 0.113997 0.262487 66 0.128577e+01 0.109164 0.251360 67 0.128206e+01 0.107909 0.248469 68 0.126384e+01 0.101691 0.234152 69 0.124079e+01 0.093699 0.215750 70 0.123926e+01 0.093163 0.214515 71 0.122213e+01 0.087117 0.200594 72 0.120829e+01 0.082172 0.189209 73 0.119839e+01 0.078598 0.180978 74 0.119337e+01 0.076775 0.176780 75 0.117722e+01 0.070859 0.163158 76 0.116933e+01 0.067938 0.156434 77 0.111397e+01 0.046873 0.107930 78 0.110194e+01 0.042157 0.097069 79 0.110062e+01 0.041639 0.095877 80 0.109909e+01 0.041034 0.094485 81 0.109727e+01 0.040314 0.092827 82 0.109661e+01 0.040050 0.092219 83 0.109229e+01 0.038339 0.088279 84 0.109105e+01 0.037846 0.087143 85 0.108896e+01 0.037013 0.085226 86 0.108696e+01 0.036212 0.083382 87 0.108488e+01 0.035382 0.081470 88 0.108301e+01 0.034634 0.079749 89 0.108064e+01 0.033681 0.077553 90 0.107924e+01 0.033119 0.076259 91 0.106891e+01 0.028941 0.066640 0.100000e+01 0.000000 0.000000 0.218302e+10 9.339058 21.503976 0.158832e+09 8.200939 18.883360 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8098 -0.4479 0.0431 1.8649 -687.2147 -686.2193 -527.7314 -1.4550 -1.5185 -0.2446 -53.4929 -52.4975 105.9904 -1.4550 -1.5185 -0.2446 50.4939 -13.3019 -3.0694 50.4072 -14.7775 3.2927 -1.6586 14.5557 1.1086 4.7634 -30170.5446 -29576.6338 -4945.7059 74.7150 226.4662 -32.5335 26.9959 -29.7957 7.3878 -9860.0342 -5617.2088 -5598.1375 90.7346 -196.1954 16.5766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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