Gaussian 16 GINC-O0152 RABBANI15 Checking optimization ES64L-G16RevA.03 11-Dec-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 93 93 C1[X(H2Mo7S24)] C1[X(H2Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.140000000001 -4 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/rA:33nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0/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;-1.647,.948,-2.63;-4.435,2.562,1.659; 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 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 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 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 -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 1 1 1 1 1 1 2 2 2 2 2 3 4 7 7 7 7 7 8 9 12 12 12 12 12 14 17 17 17 18 19 22 22 22 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 22 8 9 10 11 19 27 27 13 14 15 16 24 17 19 20 21 32 33 24 25 26 29 30 31 2.425 2.4216 2.425 2.425 2.4216 2.425 2.764 2.4045 2.1931 2.1931 2.4045 2.763 2.4039 2.7653 2.4043 2.1928 2.1921 2.4039 2.7653 2.4043 2.763 2.4039 2.1921 2.1928 2.4043 2.4045 2.4045 2.1931 2.1931 1.3105 1.3095 2.4043 2.1928 2.1921 2.4039 2.1921 2.1928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 2 2 8 8 8 8 9 9 9 10 10 11 1 1 7 7 13 13 13 13 14 14 14 15 15 16 1 12 14 14 14 19 19 20 1 7 7 17 3 3 3 3 4 4 4 24 24 25 12 8 8 8 8 9 9 9 29 29 30 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 4 7 7 7 7 7 7 7 7 7 7 8 8 8 9 12 12 12 12 12 12 12 12 12 12 13 14 17 17 17 17 17 17 18 19 19 19 22 22 22 22 22 22 22 22 22 22 24 27 27 27 27 27 27 27 27 27 27 29 8 13 23 28 13 18 28 18 23 23 28 28 4 5 6 29 5 6 29 6 29 29 2 22 22 22 9 10 11 19 10 11 19 11 19 19 7 27 27 27 14 15 16 24 15 16 24 16 24 24 12 17 19 20 21 20 21 21 32 17 33 33 4 24 25 26 24 25 26 25 26 26 22 9 29 30 31 29 30 31 30 31 31 27 92.9129 92.9985 87.0871 87.0015 92.9129 87.0871 87.0871 87.0015 87.0871 92.9129 92.9985 92.9129 76.0422 161.8154 89.6648 80.4147 93.1321 104.3809 150.3609 107.3557 104.3809 93.1321 99.347 99.2926 91.5481 110.9135 76.135 162.0548 89.5515 80.4178 93.2945 104.1975 150.5134 107.2749 104.2308 93.1513 99.312 99.312 91.4527 110.8787 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 117.4553 110.9135 108.9478 108.937 76.0711 80.5313 89.8249 161.7497 150.5134 104.2308 93.1513 93.2945 104.1975 107.2749 110.8787 76.135 80.4178 89.5515 162.0548 150.5134 104.1975 93.2945 93.1513 104.2308 107.2749 110.9135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A85 A86 A87 A88 A89 A90 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 8 8 13 13 23 23 28 28 2 22 3 3 13 13 18 18 28 28 3 8 18 23 8 13 23 28 4 4 5 5 6 6 29 29 3 5 6 29 3 4 5 6 1 1 1 1 2 2 2 2 2 2 2 2 9 9 10 10 11 11 19 19 8 10 11 19 8 8 9 9 10 10 11 11 1 1 1 1 7 7 7 7 7 7 7 7 14 15 16 24 13 15 16 24 13 14 15 16 12 12 12 14 14 20 20 21 21 3 4 25 26 8 9 30 31 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 17 17 17 22 22 22 22 27 27 27 27 3 3 3 3 3 3 3 3 18 18 8 8 8 8 8 8 8 8 13 13 13 13 18 18 18 18 3 3 3 3 3 3 3 3 4 4 4 4 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 19 19 19 19 19 19 19 19 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 19 19 19 24 24 24 24 29 29 29 29 2 22 2 22 2 22 2 22 32 32 7 27 7 27 7 27 7 27 12 12 12 12 32 32 32 32 1 22 1 22 1 22 1 22 22 22 22 22 27 27 27 27 4 24 25 26 4 24 25 26 3 24 25 26 1 27 1 27 1 27 1 27 27 27 27 27 17 33 17 33 17 33 17 33 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 33 7 33 7 33 12 12 12 12 2 2 2 2 -86.9264 179.9393 180.0 86.8657 93.0736 -0.0607 0.0 -93.1343 46.5737 -46.5607 179.9394 86.9058 -86.9058 -179.9394 -0.0606 -93.0942 93.0942 0.0606 -86.8657 -179.9393 93.1343 0.0607 133.5 -133.4263 -46.5 46.5737 -83.7778 15.903 -28.9642 70.7165 171.3075 -89.0118 78.0743 177.7551 -19.6962 175.1034 66.2927 -58.0879 -95.7665 -58.0879 66.2927 175.1034 83.828 -78.0863 -171.4556 28.6649 -15.905 -177.8193 88.8114 -71.0681 19.7012 58.1707 -66.5062 -175.2166 -83.8218 15.8604 -28.5733 71.1089 171.4304 -88.8874 78.1585 177.8407 -19.6524 175.0364 66.2898 -57.9466 -95.7715 144.3271 -58.1707 -178.0721 66.5062 -53.3952 175.2166 55.3152 83.8218 -78.1585 -171.4304 28.5733 -15.8604 -177.8407 88.8874 -71.1089 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 177.9957 -175.1034 -55.1956 -66.2927 53.6151 95.6914 57.9466 -175.0364 -66.2898 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 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 118 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00248 0.00329 0.00539 0.00578 0.00730 0.00823 0.00959 0.01026 0.01122 0.01338 0.01415 0.01547 0.01650 0.01903 0.02172 0.02348 0.02414 0.02546 0.03271 0.03556 0.03906 0.04085 0.04202 0.04769 0.05107 0.05508 0.05566 0.06227 0.07047 0.07288 0.07417 0.08053 0.08449 0.09205 0.09419 0.10077 0.10226 0.10491 0.10853 0.11000 0.11309 0.11431 0.11533 0.11892 0.12190 0.12327 0.12552 0.12758 0.12928 0.13215 0.13560 0.13652 0.13951 0.14405 0.14713 0.14812 0.15235 0.15606 0.15748 0.15982 0.16522 0.17005 0.17994 0.18308 0.18509 0.19322 0.19696 0.20616 0.20872 0.21011 0.21184 0.21276 0.21528 0.21784 0.22155 0.22416 0.22892 0.23287 0.23490 0.24699 0.26660 0.27339 0.29055 0.30272 0.31596 0.34567 0.42488 0.47707 0.53281 0.64915 0.87992 1.12776 -9.64907387e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 4.04099 4.27376 4.26864 5.25190 4.96550 4.95702 6.50890 4.47386 4.06066 4.10738 4.62129 6.53198 4.46771 5.32127 4.28857 4.08018 4.09634 5.12930 5.81371 4.79013 5.87738 4.78970 4.06830 4.09484 4.42533 4.28866 5.13196 4.09637 4.08068 2.55141 2.54973 4.62336 4.10743 4.06087 4.42805 4.09582 4.06984 1.85710 1.85769 1.66399 1.66552 1.80141 1.38479 1.47233 1.38266 1.47417 1.34764 1.34754 1.37020 1.42439 3.03438 1.32271 1.28048 1.75969 1.71984 2.63398 1.90629 1.79301 1.56373 1.58465 1.58489 1.27968 2.11365 1.46310 2.84416 1.46964 1.31798 1.79438 1.86897 2.63741 1.88927 1.61122 1.58627 1.91581 1.73483 1.49045 1.96586 1.29000 2.88224 1.40686 1.49187 1.62522 1.68534 2.67315 1.89572 1.82286 1.68983 1.72842 1.97503 2.63833 1.87088 1.79272 1.58507 1.61105 1.88913 1.98041 1.86923 1.60824 1.60485 1.42044 1.28043 1.32432 3.03269 2.63208 1.72059 1.76166 1.55987 1.79441 1.90757 1.77733 1.29918 1.49200 1.40696 2.88339 2.67664 1.69037 1.61699 1.69187 1.82115 1.89541 1.78056 3.24189 3.52110 3.52321 3.00232 3.40998 2.87472 -1.54225 -2.82207 2.82823 1.54841 1.33096 0.05113 -0.04649 -1.32632 0.64006 -0.64252 2.97130 1.42746 -1.35979 -2.90363 -0.03102 -1.57486 1.33045 -0.21339 -1.42604 2.90548 1.57508 0.21369 2.21330 -2.22300 -0.70974 0.70239 -1.41598 0.16538 0.57022 2.15158 3.10301 -1.59881 1.46409 3.04545 -0.27264 2.96880 1.02151 -0.80740 -1.77365 -1.21952 1.28232 -3.08746 1.41533 -1.46782 -3.10207 -0.54500 -0.16571 -3.04885 1.60008 -2.12603 0.27182 0.79780 -1.02306 -2.97236 -1.48694 0.22952 0.50442 2.22087 2.91238 -1.65434 1.29929 3.01574 -0.30281 3.11671 1.12804 -1.07449 -1.66851 2.99669 -0.87036 -2.48835 1.26217 -0.35582 -3.13078 1.53442 1.69593 -1.13698 -2.84405 1.17381 -0.21180 -3.04471 1.53141 -0.73392 0.28556 1.02713 -1.07980 -2.98387 -1.70216 -1.17901 2.84115 1.13612 -0.28357 2.98669 1.08162 -1.00370 -1.71910 -1.03027 1.22645 -3.11466 1.07507 -1.13052 -3.11904 0.86911 2.48960 3.13297 -1.52973 -1.26018 0.36031 1.77554 1.23093 3.09221 -1.27707 1.71996 1.00881 3.11544 -1.22574 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 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0.00012 0.00005 -0.00001 -0.00013 0.00021 -0.00005 -0.00010 0.00014 0.00006 -0.00010 0.00002 -0.00000 -0.00002 -0.00007 -0.00001 0.00012 0.00000 0.00002 0.00022 0.00006 0.00001 0.00013 0.00008 0.00004 -0.00002 -0.00009 -0.00014 0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00002 -0.00003 -0.00000 -0.00005 -0.00005 0.00004 0.00002 0.00004 -0.00002 -0.00007 0.00001 0.00014 0.00002 0.00000 -0.00027 -0.00029 0.00005 0.00003 0.00006 0.00004 0.00002 0.00003 0.00009 0.00013 -0.00011 -0.00023 -0.00013 -0.00019 0.00001 0.00009 0.00006 0.00011 -0.00000 0.00007 0.00005 0.00009 -0.00001 0.00019 0.00003 -0.00010 -0.00011 0.00001 0.00017 0.00028 -0.00004 0.00008 -0.00007 0.00005 -0.00001 -0.00010 -0.00007 -0.00007 0.00003 0.00004 0.00009 0.00009 0.00013 0.00013 0.00012 0.00013 -0.00000 -0.00002 0.00008 -0.00074 -0.00001 -0.00003 0.00007 -0.00075 -0.00000 -0.00023 -0.00017 -0.00019 -0.00004 0.00016 0.00007 -0.00001 0.00000 0.00004 0.00004 0.00010 -0.00000 -0.00009 -0.00002 0.00001 0.00023 0.00017 0.00022 -0.00029 -0.00055 -0.00030 -0.00056 -0.00033 -0.00059 0.00005 -0.00016 -0.00000 0.00012 0.00001 0.00022 0.00021 0.00017 4.04099 4.27373 4.26874 5.25219 4.96541 4.95711 6.50870 4.47397 4.06067 4.10736 4.62123 6.53160 4.46770 5.32103 4.28856 4.08020 4.09634 5.12935 5.81371 4.79011 5.87760 4.78988 4.06832 4.09484 4.42528 4.28868 5.13192 4.09637 4.08073 2.55144 2.54968 4.62340 4.10741 4.06086 4.42810 4.09586 4.06985 1.85702 1.85775 1.66407 1.66559 1.80136 1.38481 1.47218 1.38263 1.47423 1.34762 1.34749 1.37031 1.42437 3.03439 1.32278 1.28045 1.75968 1.71982 2.63397 1.90623 1.79307 1.56374 1.58466 1.58488 1.27974 2.11359 1.46314 2.84422 1.46955 1.31803 1.79440 1.86889 2.63750 1.88926 1.61117 1.58629 1.91582 1.73493 1.49046 1.96582 1.29002 2.88226 1.40686 1.49183 1.62525 1.68524 2.67315 1.89572 1.82286 1.68990 1.72832 1.97488 2.63833 1.87073 1.79281 1.58522 1.61097 1.88910 1.98005 1.86931 1.60797 1.60492 1.42047 1.28048 1.32428 3.03260 2.63211 1.72064 1.76165 1.55989 1.79431 1.90769 1.77738 1.29917 1.49187 1.40716 2.88334 2.67654 1.69051 1.61706 1.69177 1.82117 1.89540 1.78054 3.24182 3.52109 3.52334 3.00233 3.41001 2.87494 -1.54218 -2.82207 2.82837 1.54848 1.33100 0.05111 -0.04657 -1.32646 0.64010 -0.64253 2.97133 1.42744 -1.35975 -2.90364 -0.03100 -1.57489 1.33045 -0.21344 -1.42610 2.90552 1.57509 0.21373 2.21328 -2.22307 -0.70973 0.70253 -1.41597 0.16538 0.56995 2.15129 3.10306 -1.59878 1.46415 3.04549 -0.27262 2.96882 1.02161 -0.80727 -1.77376 -1.21975 1.28219 -3.08764 1.41534 -1.46773 -3.10201 -0.54489 -0.16571 -3.04878 1.60013 -2.12594 0.27180 0.79798 -1.02303 -2.97246 -1.48704 0.22953 0.50458 2.22116 2.91235 -1.65426 1.29922 3.01579 -0.30282 3.11660 1.12796 -1.07456 -1.66847 2.99673 -0.87027 -2.48825 1.26230 -0.35568 -3.13066 1.53455 1.69593 -1.13700 -2.84397 1.17307 -0.21181 -3.04474 1.53148 -0.73467 0.28555 1.02689 -1.07998 -2.98406 -1.70220 -1.17884 2.84122 1.13612 -0.28357 2.98673 1.08166 -1.00359 -1.71910 -1.03037 1.22644 -3.11465 1.07529 -1.13034 -3.11882 0.86882 2.48904 3.13267 -1.53029 -1.26051 0.35972 1.77559 1.23077 3.09221 -1.27695 1.71997 1.00903 3.11564 -1.22557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.001107 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.768333e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 1 1 2 2 2 2 2 3 4 7 7 7 7 7 8 9 12 12 12 12 12 14 17 17 17 18 19 22 22 22 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 22 8 9 10 11 19 27 27 13 14 15 16 24 17 19 20 21 32 33 24 25 26 29 30 31 2.1384 2.2616 2.2589 2.7792 2.6276 2.6231 3.4444 2.3675 2.1488 2.1735 2.4455 3.4566 2.3642 2.8159 2.2694 2.1591 2.1677 2.7143 3.0765 2.5348 3.1102 2.5346 2.1529 2.1669 2.3418 2.2695 2.7157 2.1677 2.1594 1.3501 1.3493 2.4466 2.1736 2.1489 2.3432 2.1674 2.1537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 2 2 8 8 8 8 9 9 9 10 10 11 1 1 7 7 13 13 13 13 14 14 14 15 15 16 1 12 14 14 14 19 19 20 1 7 7 17 3 3 3 3 4 4 4 24 24 25 12 8 8 8 8 9 9 9 29 29 30 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 4 7 7 7 7 7 7 7 7 7 7 8 8 8 9 12 12 12 12 12 12 12 12 12 12 13 14 17 17 17 17 17 17 18 19 19 19 22 22 22 22 22 22 22 22 22 22 24 27 27 27 27 27 27 27 27 27 27 29 8 13 23 28 13 18 28 18 23 23 28 28 4 5 6 29 5 6 29 6 29 29 2 22 22 22 9 10 11 19 10 11 19 11 19 19 7 27 27 27 14 15 16 24 15 16 24 16 24 24 12 17 19 20 21 20 21 21 32 17 33 33 4 24 25 26 24 25 26 25 26 26 22 9 29 30 31 29 30 31 30 31 31 27 106.4042 106.4377 95.3397 95.4275 103.2133 79.3423 84.3584 79.2207 84.4635 77.2141 77.2083 78.5064 81.6113 173.8572 75.7858 73.3659 100.8228 98.5393 150.9162 109.2222 102.732 89.5954 90.7936 90.8077 73.3204 121.1032 83.8296 162.9582 84.2039 75.5147 102.8104 107.0841 151.1126 108.2473 92.3162 90.8868 109.7678 99.3982 85.3967 112.6352 73.9116 165.1402 80.607 85.4781 93.1184 96.5628 153.1602 108.6167 104.4424 96.8202 99.0314 113.1606 151.165 107.1935 102.7152 90.8177 92.3065 108.2392 113.4689 107.099 92.1456 91.9512 81.3854 73.3631 75.8782 173.7603 150.807 98.5827 100.9358 89.3738 102.8121 109.2957 101.8335 74.4377 85.4853 80.6127 165.2058 153.36 96.8513 92.6469 96.937 104.3443 108.5988 102.0185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A85 A86 A87 A88 A89 3 8 13 3 8 1 1 1 1 1 18 23 28 18 23 8 3 3 8 3 -1 -1 -1 -2 -2 185.7466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 201.7439 201.8651 172.0204 195.3775 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 8 8 13 13 23 23 28 28 2 22 3 3 13 13 18 18 28 28 3 8 18 23 8 13 23 28 4 4 5 5 6 6 29 29 3 5 6 29 3 4 5 6 1 1 1 1 2 2 2 2 2 2 2 2 9 9 10 10 11 11 19 19 8 10 11 19 8 8 9 9 10 10 11 11 1 1 1 1 7 7 7 7 7 7 7 7 14 15 16 24 13 15 16 24 13 14 15 16 12 12 12 14 14 20 20 21 21 3 4 25 26 8 9 30 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 17 17 17 22 22 22 22 27 27 27 3 3 3 3 3 3 3 3 18 18 8 8 8 8 8 8 8 8 13 13 13 13 18 18 18 18 3 3 3 3 3 3 3 3 4 4 4 4 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 19 19 19 19 19 19 19 19 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 19 19 19 24 24 24 24 29 29 29 2 22 2 22 2 22 2 22 32 32 7 27 7 27 7 27 7 27 12 12 12 12 32 32 32 32 1 22 1 22 1 22 1 22 22 22 22 22 27 27 27 27 4 24 25 26 4 24 25 26 3 24 25 26 1 27 1 27 1 27 1 27 27 27 27 27 17 33 17 33 17 33 17 33 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 33 7 33 7 33 12 12 12 12 2 2 2 -88.3642 -161.6929 162.0458 88.7171 76.2583 2.9296 -2.6636 -75.9923 36.6728 -36.8139 170.2429 81.7877 -77.9105 -166.3657 -1.7775 -90.2327 76.2291 -12.2262 -81.7062 166.4717 90.2452 12.2436 126.8129 -127.3684 -40.665 40.2441 -81.1299 9.4755 32.6712 123.2766 177.7896 -91.605 83.8862 174.4916 -15.6211 170.0996 58.5284 -46.2606 -101.6227 -69.8735 73.4717 -176.8983 81.0922 -84.0998 -177.7357 -31.2262 -9.4943 -174.6863 91.6778 -121.8127 15.5739 45.7104 -58.6173 -170.3038 -85.1951 13.1506 28.901 127.2467 166.8673 -94.787 74.4436 172.7893 -17.3499 178.5741 64.6317 -61.564 -95.5984 171.6978 -49.868 -142.5717 72.317 -20.3868 -179.3802 87.916 97.1698 -65.1442 -162.952 67.2543 -12.135 -174.4489 87.7432 -42.0504 16.3612 58.85 -61.8682 -170.9629 -97.5263 -67.5522 162.786 65.0952 -16.2474 171.1249 61.9723 -57.5076 -98.4971 -59.0303 70.2706 -178.4568 61.5968 -64.7739 -178.7078 49.7963 142.6435 179.5059 -87.6469 -72.203 20.6442 101.7308 70.5269 177.1708 -73.1706 98.5467 57.8005 178.5013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 32 33 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 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-5021.7001 38.5421 545.6268 8.7293 -54.6912 -20.5651 -1.5904 -10595.6697 -5826.8313 -5915.2117 71.7019 -351.5070 7.6408 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/rA:33nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0333,-.0149,.878;3.9425,.1002,-.2817;1.5957,-.9191,2.0242;3.1587,-1.8251,-1.4146;5.274,.9211,-1.755;5.1077,-.8873,1.2648;-1.8239,3.5764,-.1245;-.1219,2.1269,1.5875;.0577,3.8483,-1.3638;-3.3913,4.1089,-1.5109;-1.7724,5.0683,1.4473;-1.8237,-3.5733,-.0551;-1.9004,-.9373,1.5938;-3.3046,-1.9765,-1.3518;-1.8395,-5.0476,-1.6238;-3.2998,-4.1285,1.4309;-4.0064,-.207,-.1161;-1.7545,1.0152,-.9839;-3.4988,2.0257,1.3443;-5.2721,-.9883,1.4607;-5.2514,.8796,-1.5062;1.8848,-3.4695,-.2908;-.0446,-1.8954,-.9556;.0677,-4.099,1.2216;3.3206,-3.9915,1.2553;1.8355,-5.028,-1.7695;2.1702,3.3655,-.0486;1.6182,.981,-.9597;3.5756,1.9903,1.226;1.9128,4.9241,1.4354;3.4387,4.1152,-1.6193;-1.3809,.8011,-2.2636;-4.5894,2.6504,.8536; 0.000000 4.079268 0.000000 2.138402 3.444363 0.000000 4.277991 2.367465 3.884490 0.000000 5.939210 2.148810 5.585570 3.483211 0.000000 5.163341 2.173531 3.593231 3.443442 3.523775 0.000000 4.165535 6.735060 6.043265 7.461063 7.751777 8.360743 0.000000 2.261578 4.911323 3.524071 5.949253 6.460818 6.044646 2.815897 0.000000 4.466601 5.505571 6.047515 6.465830 5.994296 7.405232 2.269411 3.421364 0.000000 5.868508 8.447780 7.915019 8.838745 9.236274 10.241954 2.159139 4.921082 3.461936 0.000000 5.424259 7.767328 6.893867 8.945652 8.780957 9.101482 2.167691 3.375693 3.569245 3.505963 0.000000 4.120840 6.840704 4.802202 5.452352 8.571299 7.549874 7.150010 6.171430 7.767397 7.974422 8.771287 0.000000 2.258865 6.223677 3.522633 5.952584 8.132715 7.015998 4.830325 3.542969 5.956824 6.109427 6.008682 3.110175 0.000000 4.467830 7.614377 6.043950 6.465342 9.063760 8.876891 5.876486 5.967187 6.725603 6.088029 7.733738 2.534599 3.424656 0.000000 5.924087 7.857006 6.492585 5.950557 9.286812 8.597361 8.753400 8.045914 9.099722 9.287742 10.571987 2.152853 5.220306 3.413596 0.000000 5.323281 8.559580 5.883784 7.423887 10.447943 9.012130 7.997742 7.018141 9.094704 8.747411 9.322769 2.166894 3.488381 3.517819 3.508372 0.000000 4.164610 7.956559 6.039203 7.459364 9.491280 9.243121 4.367751 4.841368 5.875296 4.577145 5.938271 4.012409 2.809292 2.269461 5.513649 4.274472 0.000000 2.779187 5.812590 4.900454 5.691377 7.071297 7.467596 2.702467 3.242497 3.384540 3.539447 4.726370 4.682009 3.236993 3.389423 6.097059 5.888743 2.705149 0.000000 4.105709 7.856519 5.923554 8.170808 9.369536 9.086424 2.714309 3.387201 4.827476 3.535965 3.499782 6.009337 3.375814 4.829456 7.848203 6.158024 2.715714 3.079670 0.000000 5.425319 9.440876 6.891268 8.946804 11.189612 10.382093 5.936290 6.020413 7.731606 6.192654 6.994994 4.568478 3.374662 3.571810 6.146165 3.708352 2.167707 4.729053 3.498869 0.000000 5.866185 9.307787 7.910904 8.834746 10.528436 10.867840 4.574844 6.118725 6.084427 3.726698 6.194458 5.803646 4.913231 3.459885 6.840093 6.125086 2.159402 3.538292 3.536969 3.506011 0.000000 4.090117 4.120340 3.456573 2.364213 5.736588 4.413011 7.964156 6.235004 7.618440 9.314371 9.449330 3.717460 4.928714 5.503177 4.258789 5.502618 6.736516 5.816984 7.864738 7.774677 8.444944 0.000000 2.627628 4.509239 3.538783 3.236689 6.071173 5.700127 5.813559 4.759442 5.759122 6.896375 7.566466 2.606053 3.295692 3.285056 3.688467 4.612904 4.387641 3.375800 5.709279 5.829963 5.925774 2.577244 0.000000 4.098737 5.908283 3.618177 4.655564 7.821008 5.976487 8.018909 6.239569 8.357334 9.316675 9.352851 2.341786 3.742819 4.743449 3.554366 3.374109 5.790987 5.860024 7.088503 6.184418 7.779473 2.446576 3.099808 0.000000 5.173231 4.414886 3.606399 3.442040 6.083734 3.581900 9.254374 7.028231 8.886448 10.877336 10.394923 5.325012 6.058201 7.399345 6.002522 6.624099 8.359865 7.472419 9.094959 9.104677 10.238733 2.173560 4.539337 3.254820 0.000000 5.948896 5.740350 5.597635 3.483529 6.871381 6.087641 9.493903 8.142146 9.061743 10.529451 11.193742 4.294854 6.481027 5.992303 3.677939 6.117484 7.752683 7.072882 9.375801 8.790467 9.230047 2.148918 3.743086 3.596570 3.525489 0.000000 4.105095 3.722562 4.794182 5.457601 4.303494 5.332885 4.000436 3.076484 2.534829 5.798342 4.547681 8.006085 6.146661 7.759392 9.451906 9.395214 7.135625 4.669236 5.989418 8.753363 7.961411 6.845235 5.779640 7.858298 7.559677 8.574621 0.000000 2.623143 2.576463 3.537621 3.233370 3.741833 4.540416 4.391092 3.290779 3.289346 5.931421 5.830515 5.779835 4.751941 5.756252 6.981469 7.483925 5.810215 3.372914 5.708166 7.563899 6.892014 4.508428 3.322420 5.741880 5.703547 6.067276 2.611565 0.000000 4.085310 2.445479 3.608548 4.658799 3.593607 3.260297 5.787426 3.717599 4.747029 7.779160 6.174408 7.857933 6.220365 8.349697 9.326121 9.206148 8.007205 5.851839 7.075467 9.338553 9.306645 5.913500 5.741361 7.027487 5.987354 7.826752 2.343221 3.102773 0.000000 5.313787 5.507949 5.881284 7.431425 6.123654 6.633822 4.267677 3.462260 3.526165 6.121966 3.688088 9.401475 6.994391 9.088863 11.084787 10.446097 7.985732 5.880612 6.139635 9.304839 8.737089 8.569288 7.486835 9.212287 9.027811 10.455671 2.167416 4.622825 3.378634 0.000000 5.906891 4.261864 6.481991 5.950498 3.686318 6.010691 5.497306 5.187982 3.401154 6.830872 6.121121 9.447373 8.022384 9.091368 10.574355 11.075701 8.739034 6.081399 7.828070 10.555146 9.273633 7.855441 6.978629 9.322487 8.602118 9.283954 2.153664 3.684110 3.553797 3.509060 0.000000 3.540551 5.723511 5.495927 5.312803 6.675464 7.576414 3.531891 4.263132 3.487863 3.943281 5.668562 4.920193 4.262785 3.499520 5.901432 6.452333 3.538465 1.350147 4.359094 5.675698 3.944630 5.726695 3.281442 6.185180 7.579955 6.675960 4.908438 3.275256 6.177255 6.444398 5.884552 0.000000 5.336078 8.977021 7.236581 9.230835 10.348092 10.330440 3.076068 4.557595 5.286559 3.025452 3.759527 6.870882 4.544240 5.284195 8.541646 6.924638 3.073290 3.753340 1.349258 3.751657 3.023693 8.982159 6.677829 8.208484 10.336563 10.349859 6.856971 6.679021 8.200098 6.912851 8.527156 4.840599 0.000000 H2Mo7S24(4-) 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 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/rA:33nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0041,-.0109,-.8718;-1.959,-3.4255,.2051;.0491,-1.7861,-2.0629;.1091,-3.6773,1.3296;-3.3117,-4.2447,1.6599;-1.6444,-4.8804,-1.3787;-2.2829,3.3018,.2168;-1.8167,1.1593,-1.5501;-3.4137,1.7439,1.4187;-2.0063,4.8989,1.6432;-3.6224,4.0034,-1.3364;4.0104,-.088,.0549;1.7245,1.2711,-1.5577;3.3091,1.9401,1.4037;5.3176,-.8127,1.6044;5.1978,.9848,-1.4061;2.083,3.4279,.2063;-.0603,2.0043,1.0413;-.1249,4.0769,-1.2357;3.3695,4.2106,-1.353;1.719,5.0041,1.6367;2.1597,-3.3081,.2123;1.6903,-.8803,.9386;3.5742,-1.9698,-1.2688;1.936,-4.7805,-1.3709;3.5567,-4.0411,1.6714;-3.9926,-.3112,.0524;-1.6306,-.9792,.9442;-3.4505,-2.1682,-1.2698;-5.2441,.6917,-1.4055;-5.2526,-1.1112,1.605;-.0476,1.542,2.3098;-.1567,5.3207,-.7137; 0.0378495 0.0361464 0.0211026 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 937 937 937 937 937 MxSgAt= 33 MxSgA2= 33. 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= 932 932 932 932 932 MxSgAt= 33 MxSgA2= 33. 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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.000185943 0.002738157 0.004205372 -0.008566341 0.010263709 -0.002132830 -0.010381963 -0.009102194 0.000400751 -0.016354356 0.005816810 -0.004740650 0.012008149 -0.007499750 -0.005610233 0.009382341 0.002420924 0.000332421 0.008877565 0.007273502 0.004846202 0.005936672 -0.007725541 -0.029745308 -0.048139910 -0.018966173 -0.020070885 0.011658552 0.016368581 0.022812624 -0.013135261 0.022572747 0.008049109 0.007029347 -0.009361798 0.009454354 0.000627420 0.010387311 0.009992391 -0.014496619 0.001208402 -0.006307013 0.013248847 -0.002201969 -0.003186114 0.002692914 -0.002131805 -0.006458865 0.005803540 -0.009056563 -0.001712579 0.007538754 0.008277104 0.014638429 0.007665035 0.005501109 -0.014469617 -0.000725994 -0.002136792 -0.003644015 0.001458597 -0.001814777 -0.002578632 -0.006905677 -0.007666199 -0.007665642 -0.004988838 0.007330468 -0.000087176 0.000009938 -0.021953806 -0.020736821 0.011923080 0.000640143 0.068643358 0.014958904 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -10034.1402530525 -10034.1402536655 -0.000000613018 -10034.1402513182 0.000002347286 -10034.1402536205 -0.000002302226 -10034.1402537177 -0.000000097218 -10034.1402537578 -0.000000040127 -10034.1402537631 -0.000000005282 -10034.1402537652 -0.000000002081 -10034.1402537653 -0.000000000167 -10034.1402537653 0.000000000000 -10034.1402537656 -0.000000000244 -10034.1402538 11 -0.0000 9.700214248237e+03 -4.781251899239e+04 1.611250536007e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762059559 LenY= 14761131227 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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.95726 0.95983 0.96263 0.96367 0.96660 0.96814 0.96999 0.97120 0.97858 0.97885 0.98112 0.98406 0.98599 0.98752 0.98923 0.99090 0.99244 0.99696 0.99827 0.99964 1.00233 1.00245 1.00564 1.00646 1.00772 1.01076 1.01469 1.01712 1.02723 1.02870 1.03128 1.03411 1.03715 1.04417 1.05868 1.05971 1.06299 1.07077 1.07263 1.07966 1.08288 1.08774 1.09132 1.09330 1.10304 1.10681 1.10750 1.10914 1.11745 1.12497 1.12700 1.12937 1.13186 1.13319 1.13708 1.13891 1.13987 1.14579 1.15183 1.15558 1.15643 1.16256 1.16274 1.16632 1.16781 1.17150 1.17558 1.17740 1.17899 1.18581 1.18875 1.18967 1.19558 1.19749 1.19865 1.20008 1.20518 1.20776 1.20894 1.21029 1.21534 1.21989 1.22089 1.22528 1.22594 1.22729 1.23580 1.23863 1.24061 1.24194 1.24567 1.24748 1.25608 1.25799 1.26338 1.26469 1.27335 1.27740 1.28325 1.28646 1.28825 1.29112 1.29470 1.30021 1.30457 1.30657 1.31573 1.31823 1.32335 1.32396 1.33109 1.34205 1.34418 1.34864 1.35171 1.35839 1.36800 1.37263 1.37620 1.37897 1.38431 1.39350 1.40115 1.40481 1.40607 1.41065 1.41332 1.41468 1.41849 1.42324 1.42436 1.42726 1.42903 1.42907 1.43694 1.44423 1.44508 1.44630 1.44937 1.45315 1.45547 1.45852 1.45989 1.46234 1.46456 1.46703 1.47396 1.47681 1.48024 1.48073 1.48261 1.48520 1.49209 1.49255 1.49762 1.50058 1.50094 1.50887 1.51251 1.51631 1.52201 1.52406 1.52556 1.52602 1.52891 1.53555 1.54192 1.54674 1.54774 1.55140 1.55488 1.55594 1.56576 1.56751 1.57519 1.57627 1.58192 1.58242 1.58380 1.59674 1.60171 1.60647 1.60832 1.61947 1.62174 1.62386 1.62827 1.63242 1.64398 1.64991 1.65550 1.65600 1.66966 1.67100 1.67696 1.68010 1.69135 1.69602 1.70503 1.70784 1.70992 1.73082 1.73167 1.73639 1.74103 1.74415 1.75085 1.75640 1.76329 1.76801 1.76929 1.77052 1.77604 1.78271 1.78562 1.79070 1.79751 1.79845 1.80711 1.80999 1.81135 1.81702 1.82761 1.84568 1.86017 1.86189 1.87659 1.88265 1.89396 1.89688 1.90617 1.90756 1.92281 1.92404 1.93203 1.93237 1.94477 1.94583 1.97331 1.98525 1.98763 1.99754 2.00564 2.02224 2.03421 2.03679 2.04146 2.04616 2.06175 2.07570 2.08158 2.11479 2.12298 2.13882 2.15802 2.17217 2.20316 2.21063 2.22745 2.22839 2.23670 2.23685 2.25126 2.25776 2.26144 2.26709 2.27702 2.28440 2.29245 2.29979 2.30865 2.32164 2.35304 2.40819 2.44188 2.46126 2.46335 2.49143 2.53576 2.61765 2.62580 2.79839 2.80178 2.80270 2.80471 2.80560 2.80631 2.80777 2.81310 2.81557 2.81636 2.81831 2.82050 2.82055 2.82298 2.82384 2.82575 2.82625 2.82782 2.82955 2.83135 2.83298 2.83639 2.83840 2.84219 2.84376 2.84602 2.85386 2.85447 2.86465 2.87304 2.87503 2.87715 2.87936 2.88195 2.88492 2.88709 2.88758 2.89391 2.89639 2.89768 2.89946 2.90323 2.90563 2.90755 2.90968 2.91100 2.91544 2.91709 2.91840 2.92168 2.92474 2.92717 2.93069 2.93290 2.93538 2.93794 2.94094 2.94662 2.94688 2.94972 2.95542 2.95726 2.95996 2.96915 2.97428 2.98568 2.99198 2.99641 2.99679 3.00313 3.01614 3.02439 3.02509 3.02695 3.03034 3.03216 3.03663 3.04491 3.04707 3.05870 3.06564 3.07475 3.08374 3.08472 3.09676 3.11039 3.11271 3.11673 3.12078 3.13476 3.14997 3.17940 3.18813 3.19929 3.20615 3.20834 3.21943 3.23065 3.23547 3.23629 3.23975 3.24417 3.25360 3.25910 3.27085 3.40106 3.40919 3.41249 3.42052 3.42312 3.43805 3.44524 25.01310 25.02722 25.03044 25.03673 25.05903 25.06101 25.20856 85.22151 85.22678 85.22987 85.23075 85.23688 85.23843 85.28965 1-A. -1.78033297e-02 7.15069861e-01 1.90753892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0453 1.8175 0.4848 1.8816 -757.5537 -739.0857 -549.6895 -0.1968 -0.0015 1.7772 -75.4440 -56.9761 132.4201 -0.1968 -0.0015 1.7772 -0.2885 16.4767 10.4188 -1.1104 -2.8165 -17.8325 0.2340 -5.8466 -30.6064 0.9140 -32505.0773 -30829.5550 -5064.6285 14.4207 -32.5217 -14.6098 -331.0952 -0.0968 29.4459 -10698.0341 -5947.0150 -5781.4575 367.3703 32.0805 1.6755 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -10034.1402538 0. 0. 0. 6.056E-9 1.115E-5 -45.4591073,-52.837373,98.2964804,-5.8829916,4.1780171,-2.4574956 C01 [X(H2Mo7S24)] -0.6249039 0.3573158 -0.1727699 0.000035929 -0.000011241 0.000010493 0.000000343 0.000012892 0.000001961 0.000004708 0.000003196 0.000009552 0.000008164 -0.000008870 -0.000015085 -0.000000304 -0.000005261 -0.000012041 0.000005136 0.000002745 -0.000017415 -0.000011230 -0.000020654 -0.000004268 0.000015446 -0.000002336 -0.000002995 -0.000014226 0.000004307 -0.000016168 -0.000007648 0.000001201 -0.000000069 0.000011452 0.000000849 -0.000008615 0.000007544 -0.000018685 0.000025575 -0.000019576 0.000004060 0.000013303 -0.000012289 0.000001831 -0.000004443 0.000003382 -0.000004231 0.000009230 -0.000002834 0.000005492 0.000014667 0.000011923 0.000005975 0.000021604 -0.000022087 0.000014110 0.000000027 -0.000004008 -0.000002453 -0.000010887 0.000008013 -0.000005331 0.000011160 -0.000011503 -0.000003041 0.000013203 -0.000000626 -0.000019481 0.000008552 -0.000011365 0.000001895 -0.000009694 0.000007855 0.000007220 0.000006035 0.000000999 0.000013440 -0.000000437 -0.000010437 0.000000014 0.000002981 -0.000010508 -0.000004533 -0.000005779 -0.000012422 0.000021229 -0.000019788 -0.000001978 0.000001169 -0.000005078 0.000011461 0.000015589 -0.000000729 0.000001997 -0.000005601 -0.000022820 0.000001063 -0.000010578 -0.000003838 0.000017626 0.000005083 0.000011806 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/rA:33nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0333,-.0149,.878;3.9425,.1002,-.2817;1.5957,-.9191,2.0242;3.1587,-1.8251,-1.4146;5.274,.9211,-1.755;5.1077,-.8873,1.2648;-1.8239,3.5764,-.1245;-.1219,2.1269,1.5875;.0577,3.8483,-1.3638;-3.3913,4.1089,-1.5109;-1.7724,5.0683,1.4473;-1.8237,-3.5733,-.0551;-1.9004,-.9373,1.5938;-3.3046,-1.9765,-1.3518;-1.8395,-5.0476,-1.6238;-3.2998,-4.1285,1.4309;-4.0064,-.207,-.1161;-1.7545,1.0152,-.9839;-3.4988,2.0257,1.3443;-5.2721,-.9883,1.4607;-5.2514,.8796,-1.5062;1.8848,-3.4695,-.2908;-.0446,-1.8954,-.9556;.0677,-4.099,1.2216;3.3206,-3.9915,1.2553;1.8355,-5.028,-1.7695;2.1702,3.3655,-.0486;1.6182,.981,-.9597;3.5756,1.9903,1.226;1.9128,4.9241,1.4354;3.4387,4.1152,-1.6193;-1.3809,.8011,-2.2636;-4.5894,2.6504,.8536; Gaussian 16 GINC-O0152 RABBANI15 Checking optimization ES64L-G16RevA.03 93 C1[X(H2Mo7S24)] 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 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/rA:33nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0333,-.0149,.878;3.9425,.1002,-.2817;1.5957,-.9191,2.0242;3.1587,-1.8251,-1.4146;5.274,.9211,-1.755;5.1077,-.8873,1.2648;-1.8239,3.5764,-.1245;-.1219,2.1269,1.5875;.0577,3.8483,-1.3638;-3.3913,4.1089,-1.5109;-1.7724,5.0683,1.4473;-1.8237,-3.5733,-.0551;-1.9004,-.9373,1.5938;-3.3046,-1.9765,-1.3518;-1.8395,-5.0476,-1.6238;-3.2998,-4.1285,1.4309;-4.0064,-.207,-.1161;-1.7545,1.0152,-.9839;-3.4988,2.0257,1.3443;-5.2721,-.9883,1.4607;-5.2514,.8796,-1.5062;1.8848,-3.4695,-.2908;-.0446,-1.8954,-.9556;.0677,-4.099,1.2216;3.3206,-3.9915,1.2553;1.8355,-5.028,-1.7695;2.1702,3.3655,-.0486;1.6182,.981,-.9597;3.5756,1.9903,1.226;1.9128,4.9241,1.4354;3.4387,4.1152,-1.6193;-1.3809,.8011,-2.2636;-4.5894,2.6504,.8536; 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 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 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 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 1 206.6400000 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 (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 1 1 1 1 1 1 2 2 2 2 2 3 4 7 7 7 7 7 8 9 12 12 12 12 12 14 17 17 17 18 19 22 22 22 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 22 8 9 10 11 19 27 27 13 14 15 16 24 17 19 20 21 32 33 24 25 26 29 30 31 2.1384 2.2616 2.2589 2.7792 2.6276 2.6231 3.4444 2.3675 2.1488 2.1735 2.4455 3.4566 2.3642 2.8159 2.2694 2.1591 2.1677 2.7143 3.0765 2.5348 3.1102 2.5346 2.1529 2.1669 2.3418 2.2695 2.7157 2.1677 2.1594 1.3501 1.3493 2.4466 2.1736 2.1489 2.3432 2.1674 2.1537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 2 2 8 8 8 8 9 9 9 10 10 11 1 1 7 7 13 13 13 13 14 14 14 15 15 16 1 12 14 14 14 19 19 20 1 7 7 17 3 3 3 3 4 4 4 24 24 25 12 8 8 8 8 9 9 9 29 29 30 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 4 7 7 7 7 7 7 7 7 7 7 8 8 8 9 12 12 12 12 12 12 12 12 12 12 13 14 17 17 17 17 17 17 18 19 19 19 22 22 22 22 22 22 22 22 22 22 24 27 27 27 27 27 27 27 27 27 27 29 8 13 23 28 13 18 28 18 23 23 28 28 4 5 6 29 5 6 29 6 29 29 2 22 22 22 9 10 11 19 10 11 19 11 19 19 7 27 27 27 14 15 16 24 15 16 24 16 24 24 12 17 19 20 21 20 21 21 32 17 33 33 4 24 25 26 24 25 26 25 26 26 22 9 29 30 31 29 30 31 30 31 31 27 106.4042 106.4377 95.3397 95.4275 103.2133 79.3423 84.3584 79.2207 84.4635 77.2141 77.2083 78.5064 81.6113 173.8572 75.7858 73.3659 100.8228 98.5393 150.9162 109.2222 102.732 89.5954 90.7936 90.8077 73.3204 121.1032 83.8296 162.9582 84.2039 75.5147 102.8104 107.0841 151.1126 108.2473 92.3162 90.8868 109.7678 99.3982 85.3967 112.6352 73.9116 165.1402 80.607 85.4781 93.1184 96.5628 153.1602 108.6167 104.4424 96.8202 99.0314 113.1606 151.165 107.1935 102.7152 90.8177 92.3065 108.2392 113.4689 107.099 92.1456 91.9512 81.3854 73.3631 75.8782 173.7603 150.807 98.5827 100.9358 89.3738 102.8121 109.2957 101.8335 74.4377 85.4853 80.6127 165.2058 153.36 96.8513 92.6469 96.937 104.3443 108.5988 102.0185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A85 A86 A87 A88 A89 A90 3 8 13 3 8 13 1 1 1 1 1 1 18 23 28 18 23 28 8 3 3 8 3 3 -1 -1 -1 -2 -2 -2 185.7466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 201.7439 201.8651 172.0204 195.3775 164.7094 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 8 8 13 13 23 23 28 28 2 22 3 3 13 13 18 18 28 28 3 8 18 23 8 13 23 28 4 4 5 5 6 6 29 29 3 5 6 29 3 4 5 6 1 1 1 1 2 2 2 2 2 2 2 2 9 9 10 10 11 11 19 19 8 10 11 19 8 8 9 9 10 10 11 11 1 1 1 1 7 7 7 7 7 7 7 7 14 15 16 24 13 15 16 24 13 14 15 16 12 12 12 14 14 20 20 21 21 3 4 25 26 8 9 30 31 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 17 17 17 22 22 22 22 27 27 27 27 3 3 3 3 3 3 3 3 18 18 8 8 8 8 8 8 8 8 13 13 13 13 18 18 18 18 3 3 3 3 3 3 3 3 4 4 4 4 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 19 19 19 19 19 19 19 19 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 19 19 19 24 24 24 24 29 29 29 29 2 22 2 22 2 22 2 22 32 32 7 27 7 27 7 27 7 27 12 12 12 12 32 32 32 32 1 22 1 22 1 22 1 22 22 22 22 22 27 27 27 27 4 24 25 26 4 24 25 26 3 24 25 26 1 27 1 27 1 27 1 27 27 27 27 27 17 33 17 33 17 33 17 33 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 33 7 33 7 33 12 12 12 12 2 2 2 2 -88.3642 -161.6929 162.0458 88.7171 76.2583 2.9296 -2.6636 -75.9923 36.6728 -36.8139 170.2429 81.7877 -77.9105 -166.3657 -1.7775 -90.2327 76.2291 -12.2262 -81.7062 166.4717 90.2452 12.2436 126.8129 -127.3684 -40.665 40.2441 -81.1299 9.4755 32.6712 123.2766 177.7896 -91.605 83.8862 174.4916 -15.6211 170.0996 58.5284 -46.2606 -101.6227 -69.8735 73.4717 -176.8983 81.0922 -84.0998 -177.7357 -31.2262 -9.4943 -174.6863 91.6778 -121.8127 15.5739 45.7104 -58.6173 -170.3038 -85.1951 13.1506 28.901 127.2467 166.8673 -94.787 74.4436 172.7893 -17.3499 178.5741 64.6317 -61.564 -95.5984 171.6978 -49.868 -142.5717 72.317 -20.3868 -179.3802 87.916 97.1698 -65.1442 -162.952 67.2543 -12.135 -174.4489 87.7432 -42.0504 16.3612 58.85 -61.8682 -170.9629 -97.5263 -67.5522 162.786 65.0952 -16.2474 171.1249 61.9723 -57.5076 -98.4971 -59.0303 70.2706 -178.4568 61.5968 -64.7739 -178.7078 49.7963 142.6435 179.5059 -87.6469 -72.203 20.6442 101.7308 70.5269 177.1708 -73.1706 98.5467 57.8005 178.5013 -70.2299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00064 0.00103 0.00291 0.00304 0.00390 0.00410 0.00517 0.00539 0.00663 0.00693 0.00813 0.00841 0.00893 0.01062 0.01195 0.01288 0.01415 0.01466 0.01589 0.01885 0.02021 0.02368 0.02581 0.02710 0.02767 0.03127 0.03146 0.03160 0.03365 0.03555 0.03891 0.04035 0.04274 0.04417 0.05032 0.05145 0.05401 0.05864 0.05943 0.06070 0.06361 0.06949 0.07128 0.07306 0.07410 0.08031 0.08274 0.08453 0.08640 0.08942 0.09141 0.09373 0.09679 0.09916 0.10022 0.10316 0.10354 0.10694 0.10863 0.11039 0.11212 0.11559 0.11884 0.12430 0.13284 0.14473 0.15220 0.15766 0.16331 0.19993 0.20250 0.20521 0.20800 0.21361 0.21412 0.21495 0.22053 0.23875 0.23990 0.24223 0.24563 0.24811 0.25218 0.26577 0.27207 0.29209 0.41479 0.46465 0.49619 0.58342 0.82748 0.91777 Angle between quadratic step and forces= 75.48 degrees. 1 2 0.00061383 0.00000029 0.00000027 0.00000009 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 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 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 4.04099 4.27376 4.26864 5.25190 4.96550 4.95702 6.50890 4.47386 4.06066 4.10738 4.62129 6.53198 4.46771 5.32127 4.28857 4.08018 4.09634 5.12930 5.81371 4.79013 5.87738 4.78970 4.06830 4.09484 4.42533 4.28866 5.13196 4.09637 4.08068 2.55141 2.54973 4.62336 4.10743 4.06087 4.42805 4.09582 4.06984 1.85710 1.85769 1.66399 1.66552 1.80141 1.38479 1.47233 1.38266 1.47417 1.34764 1.34754 1.37020 1.42439 3.03438 1.32271 1.28048 1.75969 1.71984 2.63398 1.90629 1.79301 1.56373 1.58465 1.58489 1.27968 2.11365 1.46310 2.84416 1.46964 1.31798 1.79438 1.86897 2.63741 1.88927 1.61122 1.58627 1.91581 1.73483 1.49045 1.96586 1.29000 2.88224 1.40686 1.49187 1.62522 1.68534 2.67315 1.89572 1.82286 1.68983 1.72842 1.97503 2.63833 1.87088 1.79272 1.58507 1.61105 1.88913 1.98041 1.86923 1.60824 1.60485 1.42044 1.28043 1.32432 3.03269 2.63208 1.72059 1.76166 1.55987 1.79441 1.90757 1.77733 1.29918 1.49200 1.40696 2.88339 2.67664 1.69037 1.61699 1.69187 1.82115 1.89541 1.78056 3.24189 3.52110 3.52321 3.00232 3.40998 2.87472 -1.54225 -2.82207 2.82823 1.54841 1.33096 0.05113 -0.04649 -1.32632 0.64006 -0.64252 2.97130 1.42746 -1.35979 -2.90363 -0.03102 -1.57486 1.33045 -0.21339 -1.42604 2.90548 1.57508 0.21369 2.21330 -2.22300 -0.70974 0.70239 -1.41598 0.16538 0.57022 2.15158 3.10301 -1.59881 1.46409 3.04545 -0.27264 2.96880 1.02151 -0.80740 -1.77365 -1.21952 1.28232 -3.08746 1.41533 -1.46782 -3.10207 -0.54500 -0.16571 -3.04885 1.60008 -2.12603 0.27182 0.79780 -1.02306 -2.97236 -1.48694 0.22952 0.50442 2.22087 2.91238 -1.65434 1.29929 3.01574 -0.30281 3.11671 1.12804 -1.07449 -1.66851 2.99669 -0.87036 -2.48835 1.26217 -0.35582 -3.13078 1.53442 1.69593 -1.13698 -2.84405 1.17381 -0.21180 -3.04471 1.53141 -0.73392 0.28556 1.02713 -1.07980 -2.98387 -1.70216 -1.17901 2.84115 1.13612 -0.28357 2.98669 1.08162 -1.00370 -1.71910 -1.03027 1.22645 -3.11466 1.07507 -1.13052 -3.11904 0.86911 2.48960 3.13297 -1.52973 -1.26018 0.36031 1.77554 1.23093 3.09221 -1.27707 1.71996 1.00881 3.11544 -1.22574 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 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5.992303 3.677939 6.117484 7.752683 7.072882 9.375801 8.790467 9.230047 2.148918 3.743086 3.596570 3.525489 0.000000 4.105095 3.722562 4.794182 5.457601 4.303494 5.332885 4.000436 3.076484 2.534829 5.798342 4.547681 8.006085 6.146661 7.759392 9.451906 9.395214 7.135625 4.669236 5.989418 8.753363 7.961411 6.845235 5.779640 7.858298 7.559677 8.574621 0.000000 2.623143 2.576463 3.537621 3.233370 3.741833 4.540416 4.391092 3.290779 3.289346 5.931421 5.830515 5.779835 4.751941 5.756252 6.981469 7.483925 5.810215 3.372914 5.708166 7.563899 6.892014 4.508428 3.322420 5.741880 5.703547 6.067276 2.611565 0.000000 4.085310 2.445479 3.608548 4.658799 3.593607 3.260297 5.787426 3.717599 4.747029 7.779160 6.174408 7.857933 6.220365 8.349697 9.326121 9.206148 8.007205 5.851839 7.075467 9.338553 9.306645 5.913500 5.741361 7.027487 5.987354 7.826752 2.343221 3.102773 0.000000 5.313787 5.507949 5.881284 7.431425 6.123654 6.633822 4.267677 3.462260 3.526165 6.121966 3.688088 9.401475 6.994391 9.088863 11.084787 10.446097 7.985732 5.880612 6.139635 9.304839 8.737089 8.569288 7.486835 9.212287 9.027811 10.455671 2.167416 4.622825 3.378634 0.000000 5.906891 4.261864 6.481991 5.950498 3.686318 6.010691 5.497306 5.187982 3.401154 6.830872 6.121121 9.447373 8.022384 9.091368 10.574355 11.075701 8.739034 6.081399 7.828070 10.555146 9.273633 7.855441 6.978629 9.322487 8.602118 9.283954 2.153664 3.684110 3.553797 3.509060 0.000000 3.540551 5.723511 5.495927 5.312803 6.675464 7.576414 3.531891 4.263132 3.487863 3.943281 5.668562 4.920193 4.262785 3.499520 5.901432 6.452333 3.538465 1.350147 4.359094 5.675698 3.944630 5.726695 3.281442 6.185180 7.579955 6.675960 4.908438 3.275256 6.177255 6.444398 5.884552 0.000000 5.336078 8.977021 7.236581 9.230835 10.348092 10.330440 3.076068 4.557595 5.286559 3.025452 3.759527 6.870882 4.544240 5.284195 8.541646 6.924638 3.073290 3.753340 1.349258 3.751657 3.023693 8.982159 6.677829 8.208484 10.336563 10.349859 6.856971 6.679021 8.200098 6.912851 8.527156 4.840599 0.000000 H2Mo7S24(4-) 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 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/rA:33nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0041,-.0109,-.8718;-1.959,-3.4255,.2051;.0491,-1.7861,-2.0629;.1091,-3.6773,1.3296;-3.3117,-4.2447,1.6599;-1.6444,-4.8804,-1.3787;-2.2829,3.3018,.2168;-1.8167,1.1593,-1.5501;-3.4137,1.7439,1.4187;-2.0063,4.8989,1.6432;-3.6224,4.0034,-1.3364;4.0104,-.088,.0549;1.7245,1.2711,-1.5577;3.3091,1.9401,1.4037;5.3176,-.8127,1.6044;5.1978,.9848,-1.4061;2.083,3.4279,.2063;-.0603,2.0043,1.0413;-.1249,4.0769,-1.2357;3.3695,4.2106,-1.353;1.719,5.0041,1.6367;2.1597,-3.3081,.2123;1.6903,-.8803,.9386;3.5742,-1.9698,-1.2688;1.936,-4.7805,-1.3709;3.5567,-4.0411,1.6714;-3.9926,-.3112,.0524;-1.6306,-.9792,.9442;-3.4505,-2.1682,-1.2698;-5.2441,.6917,-1.4055;-5.2526,-1.1112,1.605;-.0476,1.542,2.3098;-.1567,5.3207,-.7137; 0.0378495 0.0361464 0.0211026 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= 932 932 932 932 932 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -10034.1402537656 -10034.1402537653 0.000000000335 -10034.1402537655 -0.000000000280 -10034.1402538 3 -0.0000 9.700214249648e+03 -4.781251906951e+04 1.611250543577e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762059559 LenY= 14761131227 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9800 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 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= 102 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.88D-13 1.00D-09 XBig12= 1.82D+04 3.41D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.88D-13 1.00D-09 XBig12= 1.67D+04 1.12D+01. 99 vectors produced by pass 2 Test12= 2.88D-13 1.00D-09 XBig12= 5.02D+02 1.07D+00. 99 vectors produced by pass 3 Test12= 2.88D-13 1.00D-09 XBig12= 1.97D+01 2.61D-01. 99 vectors produced by pass 4 Test12= 2.88D-13 1.00D-09 XBig12= 4.46D-01 3.71D-02. 99 vectors produced by pass 5 Test12= 2.88D-13 1.00D-09 XBig12= 2.83D-03 2.32D-03. 99 vectors produced by pass 6 Test12= 2.88D-13 1.00D-09 XBig12= 1.98D-05 1.98D-04. 82 vectors produced by pass 7 Test12= 2.88D-13 1.00D-09 XBig12= 6.19D-08 9.30D-06. 14 vectors produced by pass 8 Test12= 2.88D-13 1.00D-09 XBig12= 2.06D-10 4.86D-07. 3 vectors produced by pass 9 Test12= 2.88D-13 1.00D-09 XBig12= 5.52D-13 2.81D-08. 2 vectors produced by pass 10 Test12= 2.88D-13 1.00D-09 XBig12= 1.50D-15 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.27D-13 Solved reduced A of dimension 794 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 867.01 Bohr**3. 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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 23.3758 29.3121 33.2864 38.8805 40.1737 46.7218 47.2555 55.6053 58.5374 59.0516 61.9484 64.7777 68.6473 69.6736 74.9305 81.7843 86.2864 92.2367 98.8910 100.1220 103.8679 103.9615 106.1335 111.6001 113.3062 115.5224 117.8591 119.4981 120.1005 124.2650 127.6488 128.2133 131.2792 137.0278 139.4667 140.0515 145.2810 161.7275 162.9705 164.2404 165.4241 170.1297 170.9635 179.8587 183.7225 186.9020 189.3134 191.6977 194.5233 199.1215 201.0409 210.7669 212.4856 226.5987 227.5824 240.7620 241.4800 245.1609 251.0141 266.0679 270.0601 271.3240 280.1574 282.7552 289.6737 297.7334 320.7077 343.3677 353.8296 377.1192 388.7075 399.1797 400.2437 408.3497 421.5962 476.5225 479.2997 480.0225 482.2251 488.0199 488.9171 497.0841 498.5733 506.1618 506.8771 517.1123 519.1263 521.5533 530.8423 560.8167 618.5396 2686.7002 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0.251808 0.579810 43 0.178008e+01 0.250440 0.576660 44 0.172359e+01 0.236434 0.544408 45 0.170085e+01 0.230667 0.531130 46 0.168290e+01 0.226057 0.520516 47 0.166970e+01 0.222639 0.512646 48 0.165701e+01 0.219325 0.505014 49 0.164240e+01 0.215478 0.496156 50 0.161956e+01 0.209398 0.482157 51 0.161036e+01 0.206924 0.476461 52 0.156652e+01 0.194937 0.448860 53 0.155923e+01 0.192910 0.444191 54 0.150386e+01 0.177207 0.408035 55 0.150028e+01 0.176172 0.405651 56 0.145541e+01 0.162986 0.375290 57 0.145312e+01 0.162303 0.373715 58 0.144162e+01 0.158852 0.365769 59 0.142411e+01 0.153543 0.353545 60 0.138301e+01 0.140825 0.324261 61 0.137297e+01 0.137663 0.316980 62 0.136987e+01 0.136679 0.314715 63 0.134905e+01 0.130027 0.299397 64 0.134320e+01 0.128142 0.295058 65 0.132824e+01 0.123275 0.283852 66 0.131181e+01 0.117871 0.271409 67 0.127025e+01 0.103888 0.239211 68 0.123566e+01 0.091898 0.211602 69 0.122148e+01 0.086888 0.200067 70 0.119339e+01 0.076781 0.176796 71 0.118097e+01 0.072237 0.166333 72 0.117053e+01 0.068382 0.157454 73 0.116951e+01 0.068002 0.156581 74 0.116195e+01 0.065188 0.150100 75 0.115041e+01 0.060854 0.140121 76 0.111149e+01 0.045904 0.105699 77 0.110984e+01 0.045260 0.104216 78 0.110942e+01 0.045094 0.103833 79 0.110813e+01 0.044592 0.102677 80 0.110484e+01 0.043299 0.099700 81 0.110434e+01 0.043102 0.099247 82 0.109990e+01 0.041355 0.095223 83 0.109912e+01 0.041044 0.094508 84 0.109521e+01 0.039499 0.090950 85 0.109486e+01 0.039357 0.090622 86 0.108987e+01 0.037376 0.086061 87 0.108893e+01 0.036999 0.085192 88 0.108780e+01 0.036549 0.084157 89 0.108363e+01 0.034881 0.080316 90 0.107156e+01 0.030017 0.069116 91 0.105324e+01 0.022526 0.051868 0.100000e+01 0.000000 0.000000 0.218075e+10 9.338607 21.502937 0.161524e+09 8.208237 18.900164 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0452 1.8175 0.4848 1.8816 -757.5536 -739.0857 -549.6896 -0.1967 -0.0014 1.7771 -75.4440 -56.9761 132.4201 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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)|Beta|Orbitals: 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