Gaussian 09 GINC-KIMIK2021 CBGUSER 000156237 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 396.2192999999997 0 1 AuxInfo=1/0/N:30,15,27,29,24,21,28,13,25,22,18,26,16,20,17,11,23,19,10,12,14,7,9,4,8,6,3,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,25.1,26.1/rA:50OOOOOO1OO1OCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s13;s2;s16;s17;s6s17;s19;s16;s20;s8s18s22;s18;s7s21s24;s9s20;s22;s27;s26s28;s28;s10;s11;s12;s13;s14;s15;s15;s15;s3;s4;s5;s21;s24;s27;s29;s30;s30;s30;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5889.inp" -scrdir="/scratch/" chk=000156237.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 24 24 26 27 27 28 28 29 30 30 30 13 14 14 16 10 39 11 40 12 41 19 25 49 23 26 50 11 12 31 13 32 14 33 15 34 35 36 37 38 17 21 18 19 23 24 20 22 26 25 42 23 27 25 43 29 28 44 29 30 45 46 47 48 1.4313 1.4317 1.4234 1.3635 1.4257 0.9726 1.4255 0.9718 1.4285 0.9724 1.2243 1.3613 0.9726 1.2249 1.3635 0.9686 1.5292 1.5296 1.0972 1.535 1.0971 1.5276 1.0959 1.5261 1.0976 1.0986 1.0958 1.0956 1.0935 1.4001 1.3952 1.3966 1.4771 1.4771 1.4001 1.4772 1.3964 1.4 1.3934 1.0854 1.4771 1.4002 1.3951 1.0872 1.3952 1.3951 1.0873 1.3934 1.4916 1.0876 1.0945 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 13 14 10 11 12 25 26 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 2 2 12 13 13 13 36 36 37 2 2 17 16 16 18 17 17 23 6 6 17 19 19 22 16 16 25 20 20 23 8 8 18 18 18 25 7 7 21 9 9 20 22 22 28 27 27 29 26 26 28 28 28 28 46 46 47 1 2 3 4 5 7 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 14 16 39 40 41 49 50 11 12 31 12 31 31 10 13 32 13 32 32 10 14 33 14 33 33 11 15 34 15 34 34 2 12 35 12 35 35 36 37 38 37 38 38 17 21 21 18 19 19 23 24 24 17 20 20 22 26 26 25 42 42 23 27 27 18 22 22 25 43 43 21 24 24 20 29 29 28 44 44 29 30 30 28 45 45 46 47 48 47 48 48 114.2012 116.9791 107.4179 107.7683 107.6011 108.9716 110.8346 109.226 109.9052 106.8542 110.973 109.9598 109.8321 108.1303 110.2619 107.7211 110.0978 109.38 111.1681 109.9358 107.7307 107.4089 110.9181 109.2565 111.5122 111.0562 106.9818 109.111 112.0032 110.1976 107.3472 112.4329 110.6441 106.1316 109.7482 109.6239 108.1117 110.2589 110.8884 111.8906 106.6072 108.2361 108.7789 122.9999 117.0183 119.9818 119.9108 119.6092 120.48 120.4734 119.9143 119.6123 120.4797 120.4765 119.0437 120.4759 119.6075 119.9166 120.1042 121.5249 118.3502 120.4836 119.9165 119.5999 120.4523 120.5043 119.0434 119.9823 120.5965 119.4212 119.9453 119.948 120.1067 123.0024 117.0158 119.9818 119.9776 120.6621 119.3602 120.1047 119.9198 119.9754 120.1028 119.6889 120.2082 110.0677 111.0551 111.2672 108.7601 108.6222 106.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 14 14 14 13 13 13 16 16 16 14 14 39 39 39 40 40 40 41 41 41 49 49 50 50 3 3 3 12 12 12 31 31 31 3 3 3 11 11 11 31 31 31 4 4 4 10 10 10 32 32 32 5 5 5 10 10 10 33 33 33 1 1 1 11 11 11 34 34 34 2 2 21 21 2 2 17 17 16 16 19 19 16 16 18 18 17 17 24 24 17 17 23 23 6 6 17 17 19 19 26 26 19 19 22 22 16 16 42 42 20 20 27 27 20 20 23 23 18 18 43 43 9 9 20 20 22 22 44 44 27 27 30 30 27 27 27 29 29 29 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 28 13 13 13 14 14 14 14 14 14 16 16 10 10 10 11 11 11 12 12 12 25 25 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 20 20 20 20 22 22 22 22 26 26 26 26 25 25 25 25 23 23 23 23 27 27 27 27 25 25 25 25 29 29 29 29 28 28 28 28 29 29 29 29 30 30 30 30 30 30 11 15 34 2 12 35 1 12 35 17 21 11 12 31 10 13 32 10 14 33 21 24 20 29 4 13 32 4 13 32 4 13 32 5 14 33 5 14 33 5 14 33 1 15 34 1 15 34 1 15 34 1 2 35 1 2 35 1 2 35 36 37 38 36 37 38 36 37 38 18 19 18 19 25 42 25 42 23 24 23 24 6 20 6 20 8 22 8 22 25 43 25 43 22 26 22 26 23 27 23 27 9 29 9 29 7 24 7 24 8 18 8 18 28 44 28 44 7 21 7 21 28 45 28 45 29 30 29 30 26 45 26 45 46 47 48 46 47 48 -59.2974 178.2 62.3667 -64.2278 58.877 175.9283 -86.8788 149.5158 30.9173 -119.8967 60.0048 -56.6667 -178.634 62.2412 -169.6875 69.8947 -51.5759 -176.318 62.7045 -57.542 179.9786 0.0426 0.4037 -179.6268 66.2922 -173.1876 -50.7536 -172.3863 -51.866 70.5679 -50.6661 69.8541 -167.7119 54.0072 173.0491 -63.6273 -66.9146 52.1273 175.4509 171.2906 -69.6675 53.6562 173.6955 -66.7585 52.6685 54.4673 174.0133 -66.5597 -66.9056 52.6405 172.0674 66.1555 -169.1972 -49.6689 -54.205 70.4422 -170.0294 -176.2213 -51.5741 67.9542 -54.6777 63.1586 -175.1947 -176.5872 -58.7509 62.8958 62.3249 -179.8388 -58.1921 179.9016 -0.0963 0.0029 -179.995 -179.9013 1.7801 0.0034 -178.3153 179.9859 -0.0055 -0.0163 179.9924 -0.1253 179.9652 179.8768 -0.0326 -179.9353 0.0519 0.0561 -179.9567 0.0018 179.9847 -179.9897 -0.0067 -179.8631 0.1203 0.0464 -179.9702 -0.0107 179.9877 -179.994 0.0043 -0.0256 -179.9943 179.9578 -0.0109 -179.943 -0.0071 -1.5715 178.3644 179.9491 -0.0381 -0.0493 179.9635 -0.0018 179.8756 179.9966 -0.126 179.9404 0.0045 -0.0427 -179.9786 -179.9557 0.1572 0.0149 -179.8723 0.0058 179.963 -179.8732 0.084 -0.0123 179.8742 -179.9695 -0.083 -87.1112 33.3876 152.4248 92.846 -146.6551 -27.618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 293 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 125940 LenC2= 19268 LenP2D= 58596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.22D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00344 0.00366 0.00427 0.00543 0.00637 0.00966 0.01010 0.01113 0.01194 0.01320 0.01587 0.01639 0.01678 0.01792 0.01819 0.01892 0.01941 0.02074 0.02111 0.02121 0.02130 0.02143 0.02155 0.02164 0.02168 0.02177 0.02194 0.02285 0.02351 0.03078 0.03282 0.03909 0.04014 0.04453 0.04819 0.04873 0.05038 0.05337 0.05436 0.05552 0.05716 0.06035 0.06621 0.06980 0.07124 0.07339 0.07441 0.07767 0.08342 0.09223 0.10177 0.10699 0.10978 0.14284 0.15227 0.15604 0.15686 0.15904 0.15980 0.16000 0.16003 0.16004 0.16007 0.16031 0.16091 0.16116 0.16199 0.16379 0.16830 0.17697 0.18655 0.19861 0.20101 0.20899 0.22796 0.23110 0.23447 0.23603 0.23669 0.24198 0.24641 0.24946 0.24996 0.25009 0.25037 0.25238 0.26681 0.27292 0.28303 0.28946 0.29468 0.30129 0.30411 0.31461 0.32820 0.33299 0.33398 0.33873 0.33944 0.34050 0.34115 0.34138 0.34143 0.34188 0.34206 0.34214 0.34257 0.34444 0.34540 0.34991 0.35103 0.35140 0.35349 0.35720 0.36867 0.37514 0.40045 0.40560 0.41366 0.41651 0.42103 0.42250 0.42605 0.44257 0.44574 0.44971 0.45776 0.45931 0.46086 0.46470 0.46950 0.47439 0.48300 0.52106 0.52426 0.52773 0.52900 0.52984 0.53942 0.62874 0.84699 0.91144 0.91951 RFO step: Lambda=-3.82550552D-09. 1 2 0.00039573 0.00000031 0.00000030 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.83101 2.71960 2.81009 2.62498 2.77653 1.87393 2.78664 1.86938 2.76169 1.88055 2.46189 2.63782 1.87058 2.40645 2.58988 1.97704 2.89950 2.90846 2.09340 2.92061 2.09804 2.90857 2.09243 2.88413 2.09538 2.08614 2.08428 2.08794 2.08832 2.72231 2.67095 2.71030 2.79084 2.84264 2.65957 2.78332 2.70021 2.71661 2.66283 2.06203 2.81003 2.65818 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1.93480 1.90507 1.89383 1.87751 1.84616 1.89694 1.99442 1.90892 1.93593 1.94426 2.00930 1.84282 1.79959 1.93877 1.93159 1.92038 1.93554 1.93133 1.88715 1.88038 1.90768 2.04238 2.12895 2.11177 2.04664 2.15209 2.08442 2.12729 2.12299 2.03289 2.14090 2.06725 2.07497 2.13688 2.08359 2.06270 2.08913 2.12279 2.07073 2.08825 2.10994 2.08496 2.10291 2.12657 2.05371 2.08503 2.05718 2.14094 2.03087 2.14247 2.10984 2.12218 2.06516 2.09585 2.10958 2.06304 2.11056 2.07356 2.09791 2.11171 2.11469 2.05353 2.11496 1.93612 1.93669 1.95071 1.86598 1.88530 1.88589 -1.00945 3.13542 1.05566 -1.13256 0.90815 3.04417 -1.22624 2.89240 0.82294 -3.07530 0.05218 -0.88816 -2.97568 1.23074 -2.88671 1.31027 -0.82238 -0.77113 -2.87822 1.34359 3.14014 0.00101 -0.00711 3.13469 1.09920 -3.06678 -0.98321 3.13386 -1.03211 1.05146 -1.03806 1.07915 -3.12046 0.89409 2.95964 -1.23844 -1.19264 0.87291 2.95801 2.98505 -1.23259 0.85251 3.10075 -1.13851 1.04337 1.06532 3.10924 -0.99206 -1.02684 1.01708 -3.08422 1.28757 -2.87450 -0.80005 -0.81555 1.30556 -2.90317 -2.90737 -0.78626 1.28819 -0.96820 1.11887 -3.04422 -3.03007 -0.94299 1.17710 1.08560 -3.11051 -0.99042 3.07953 -0.07145 -0.04811 3.08410 -3.08738 0.08989 0.03955 -3.06636 -3.11132 0.02338 0.03927 -3.10921 -0.04583 3.10802 3.08619 -0.04314 3.13026 -0.00924 -0.00478 3.13891 0.00985 -3.14052 -3.13828 -0.00546 -3.11212 0.02437 0.01773 -3.12897 0.01238 -3.13835 -3.12417 0.00829 -0.00591 3.13547 3.13079 -0.01100 3.13927 -0.00473 -0.03694 3.10225 3.12694 -0.01678 -0.00565 3.13382 -0.00012 -3.13976 3.13235 -0.00729 3.11923 -0.01980 -0.01315 3.13101 -3.13610 0.00378 0.00570 -3.13761 -0.00542 3.13823 3.13416 -0.00537 0.00260 -3.13722 -3.14107 0.00229 -1.04425 1.02732 3.13370 2.09945 -2.11217 -0.00579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.003170 0.000396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.962548e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 24 24 26 27 27 28 28 29 30 30 30 13 14 14 16 10 39 11 40 12 41 19 25 49 23 26 50 11 12 31 13 32 14 33 15 34 35 36 37 38 17 21 18 19 23 24 20 22 26 25 42 23 27 25 43 29 28 44 29 30 45 46 47 48 1.4981 1.4391 1.487 1.3891 1.4693 0.9916 1.4746 0.9892 1.4614 0.9951 1.3028 1.3959 0.9899 1.2734 1.3705 1.0462 1.5343 1.5391 1.1078 1.5455 1.1102 1.5391 1.1073 1.5262 1.1088 1.1039 1.103 1.1049 1.1051 1.4406 1.4134 1.4342 1.4769 1.5043 1.4074 1.4729 1.4289 1.4376 1.4091 1.0912 1.487 1.4066 1.4111 1.0964 1.4218 1.4249 1.0951 1.4082 1.5162 1.0945 1.106 1.106 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 13 14 10 11 12 25 26 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 2 2 12 13 13 13 36 36 37 2 2 17 16 16 18 17 17 23 6 6 17 19 19 22 16 16 25 20 20 23 8 8 18 18 18 25 7 7 21 9 9 20 22 22 28 27 27 29 26 26 28 28 28 28 46 46 47 1 2 3 4 5 7 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 14 16 39 40 41 49 50 11 12 31 12 31 31 10 13 32 13 32 32 10 14 33 14 33 33 11 15 34 15 34 34 2 12 35 12 35 35 36 37 38 37 38 38 17 21 21 18 19 19 23 24 24 17 20 20 22 26 26 25 42 42 23 27 27 18 22 22 25 43 43 21 24 24 20 29 29 28 44 44 29 30 30 28 45 45 46 47 48 47 48 48 114.3166 120.0118 107.1215 109.706 105.5763 111.2499 105.8569 110.4999 105.6247 111.0426 110.5705 109.2542 109.8097 104.9656 112.5841 111.0667 109.9056 109.5281 108.7223 110.4985 106.914 110.8808 110.855 109.1524 108.5099 107.5733 105.7757 108.686 114.2725 109.3725 110.922 111.4 115.1227 105.5852 103.1107 111.0827 110.6712 110.0304 110.8975 110.6571 108.1259 107.7382 109.3016 117.0208 121.9794 120.9947 117.2637 123.3056 119.4285 121.8849 121.6386 116.4755 122.6646 118.4449 118.887 122.4339 119.3816 118.1838 119.6989 121.6259 118.6444 119.6486 120.8909 119.4584 120.4876 121.8436 117.6687 119.4634 117.8681 122.6665 116.3609 122.7545 120.8844 121.5925 118.3245 120.083 120.8701 118.2026 120.9271 118.8059 120.2038 120.9902 121.1632 117.6591 121.1777 110.9293 110.9663 111.7663 106.9141 108.0174 108.0553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 14 14 14 13 13 13 16 16 16 14 14 39 39 39 40 40 40 41 41 41 49 49 50 50 3 3 3 12 12 12 31 31 31 3 3 3 11 11 11 31 31 31 4 4 4 10 10 10 32 32 32 5 5 5 10 10 10 33 33 33 1 1 1 11 11 11 34 34 34 2 2 21 21 2 2 17 17 16 16 19 19 16 16 18 18 17 17 24 24 17 17 23 23 6 6 17 17 19 19 26 26 19 19 22 22 16 16 42 42 20 20 27 27 20 20 23 23 18 18 43 43 9 9 20 20 22 22 44 44 27 27 30 30 27 27 27 29 29 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 13 13 13 14 14 14 14 14 14 16 16 10 10 10 11 11 11 12 12 12 25 25 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 20 20 20 20 22 22 22 22 26 26 26 26 25 25 25 25 23 23 23 23 27 27 27 27 25 25 25 25 29 29 29 29 28 28 28 28 29 29 29 29 30 30 30 30 30 11 15 34 2 12 35 1 12 35 17 21 11 12 31 10 13 32 10 14 33 21 24 20 29 4 13 32 4 13 32 4 13 32 5 14 33 5 14 33 5 14 33 1 15 34 1 15 34 1 15 34 1 2 35 1 2 35 1 2 35 36 37 38 36 37 38 36 37 38 18 19 18 19 25 42 25 42 23 24 23 24 6 20 6 20 8 22 8 22 25 43 25 43 22 26 22 26 23 27 23 27 9 29 9 29 7 24 7 24 8 18 8 18 28 44 28 44 7 21 7 21 28 45 28 45 29 30 29 30 26 45 26 45 46 47 48 46 47 -57.8371 179.6459 60.4846 -64.89 52.0367 174.4189 -70.2507 165.7298 47.159 -176.2056 2.9862 -50.9055 -170.5141 70.4971 -165.371 75.0992 -47.0927 -44.1926 -164.919 76.972 179.9226 0.064 -0.4106 179.6031 62.9831 -175.7132 -56.3305 179.5626 -59.1337 60.249 -59.4726 61.8311 -178.7862 51.2309 169.5775 -70.9542 -68.3311 50.0155 169.4838 171.0347 -70.6188 48.8495 177.654 -65.2393 59.7758 61.034 178.1407 -56.8441 -58.84 58.2667 -176.7181 73.7678 -164.6986 -45.8414 -46.7312 74.8024 -166.3404 -166.5842 -45.0507 73.8066 -55.4817 64.0991 -174.4295 -173.6174 -54.0366 67.4347 62.1914 -178.2278 -56.7564 176.4484 -4.0864 -2.752 176.7132 -176.8969 5.149 2.2633 -175.6909 -178.2686 1.3368 2.2446 -178.15 -2.6265 178.0762 176.8277 -2.4696 179.3556 -0.5239 -0.2691 179.8515 0.5639 -179.9399 -179.8104 -0.3142 -178.3104 1.3946 1.0168 -179.2782 0.7083 -179.8155 -179.0001 0.4761 -0.3363 179.6497 179.3813 -0.6327 179.867 -0.2716 -2.1179 177.7435 179.1588 -0.9635 -0.325 179.5527 -0.0053 -179.8924 179.4719 -0.4152 178.7204 -1.1319 -0.7505 179.3971 -179.6868 0.2145 0.3266 -179.772 -0.3142 179.8021 179.5699 -0.3139 0.1514 -179.7465 -179.9658 0.1363 -59.9416 58.752 179.4422 120.1773 -121.1291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2192999999997 AuxInfo=1/0/N:30,15,27,29,24,21,28,13,25,22,18,26,16,20,17,11,23,19,10,12,14,7,9,4,8,6,3,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,25.1,26.1/rA:50OOOOOO1OO1OCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s13;s2;s16;s17;s6s17;s19;s16;s20;s8s18s22;s18;s7s21s24;s9s20;s22;s27;s26s28;s28;s10;s11;s12;s13;s14;s15;s15;s15;s3;s4;s5;s21;s24;s27;s29;s30;s30;s30;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373015 0.000000 4.147506 4.326372 0.000000 3.686423 4.519719 2.854094 0.000000 2.874117 3.632975 2.782951 4.302623 0.000000 4.792672 2.561504 5.088200 6.225525 4.810321 0.000000 4.938637 4.737370 8.756723 8.014217 7.293929 6.335120 0.000000 7.753097 6.003346 10.055946 10.432653 8.872534 5.344100 5.042032 0.000000 7.289657 5.120008 6.683390 8.299633 6.729785 2.561415 8.505455 6.003719 0.000000 2.871567 3.013524 1.425712 2.393195 2.422853 4.275599 7.361246 8.918086 6.288269 0.000000 2.446087 3.563217 2.409780 1.425537 2.985409 5.442972 7.144057 9.547661 7.655835 1.529218 0.000000 2.434244 2.414401 2.420185 3.750075 1.428463 3.610652 6.663591 7.981048 5.712439 1.529605 2.520448 0.000000 1.431259 2.916077 3.758375 2.429797 3.498328 5.278890 5.712131 8.611378 7.731849 2.511548 1.534983 2.890824 0.000000 1.431676 1.423437 3.766521 4.172956 2.388165 3.480994 5.140610 6.935741 5.922313 2.518318 2.906924 1.527640 2.403794 0.000000 2.377714 4.265725 4.936970 3.009898 4.574436 6.733875 5.911323 9.549823 9.222832 3.877520 2.537836 4.280257 1.526136 3.703591 0.000000 3.122854 1.363524 5.677358 5.739926 4.669470 2.794560 3.658352 4.768234 5.227009 4.370076 4.796373 3.619304 3.873606 2.376215 4.981002 0.000000 4.454210 2.428760 6.495132 6.896636 5.535912 2.348447 4.155034 3.602852 4.351358 5.319277 5.991851 4.477202 5.213611 3.486512 6.373774 1.400076 0.000000 5.435664 3.688134 7.864298 8.116534 6.721055 3.602489 3.663309 2.348698 5.161218 6.655937 7.209890 5.769287 6.267263 4.643336 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7.287849 8.644737 5.379946 9.385140 8.938023 7.504994 6.467906 9.447803 10.718717 11.377571 10.786747 12.845749 4.753128 2.582715 5.631690 3.104914 4.590466 1.787609 0.000000 3.393092 5.017345 5.312331 2.883371 5.562943 6.349087 7.172217 9.408780 8.324427 4.296122 2.906152 5.062305 2.177277 4.609976 1.105092 5.546772 6.427252 7.331048 6.783676 7.996251 5.689423 8.771986 8.496486 7.456867 6.688973 8.662661 10.009361 10.553339 9.927729 11.963311 4.450175 3.267863 6.015550 2.512604 5.419343 1.783378 1.802553 0.000000 4.712862 4.945982 0.991639 2.375452 3.592815 5.502369 9.437973 10.689106 6.991824 1.999998 2.555227 3.255751 4.017476 4.490766 5.074270 6.298649 7.030995 8.441060 6.659992 7.876423 7.163317 9.170140 9.462987 9.105034 8.530803 7.971506 10.333818 10.410896 9.308492 11.817444 2.444179 2.840279 3.642209 4.267973 5.354980 6.050318 5.209541 5.139084 0.000000 4.146276 5.391855 3.638637 0.989231 4.879858 6.355562 8.842505 10.647163 8.086261 3.255063 2.033928 4.519808 2.826391 4.868044 2.919593 6.402980 7.244867 8.446726 7.207330 8.443731 6.920735 9.519715 9.554716 8.856358 8.155710 8.792036 10.726038 11.007264 10.104722 12.420072 3.568732 2.344981 5.391314 3.236491 5.809612 3.979746 3.085666 2.484820 3.124019 0.000000 3.816572 4.335372 2.175730 4.202910 0.995142 5.972536 8.128898 10.360170 7.997280 2.481441 3.152916 1.976640 4.151213 3.248105 5.254314 5.607417 6.704578 7.988634 6.821802 8.212576 6.083018 9.300904 9.241934 8.323984 7.470477 8.682018 10.602580 10.969929 10.081303 12.449114 3.481933 2.754323 2.459770 4.786537 3.525296 6.005783 5.055857 5.887390 3.015192 4.772044 0.000000 2.515147 2.734265 6.307667 6.178607 4.648441 5.079174 2.569087 6.115695 7.491323 4.982278 4.908724 4.087217 3.759881 2.563132 4.336010 2.192227 3.480717 3.916789 4.752739 6.013201 1.091182 6.303671 5.418593 3.429017 2.156486 7.257600 7.682064 8.688302 8.487194 10.140070 5.111951 5.156518 4.511274 3.848361 2.215161 3.876036 4.691851 5.310629 6.949501 6.569987 5.603664 0.000000 6.462698 5.316487 9.617909 9.375261 8.522005 5.846432 2.769512 2.383986 7.265513 8.251669 8.444673 7.558460 7.187887 6.228179 7.714468 3.929571 3.455190 2.150686 4.664291 4.878867 3.461009 4.097576 2.617842 1.096420 2.205308 6.290700 5.021184 6.399936 6.919366 7.518153 7.848592 9.040770 7.511018 6.649621 6.064886 6.988782 8.424001 8.352772 10.193962 9.868261 9.398412 4.351002 0.000000 9.322958 7.311619 10.881858 10.856349 10.833753 5.812324 7.486633 2.504199 5.295511 9.773100 10.387835 9.506759 9.517623 8.744157 10.382891 6.378414 4.971289 4.168571 4.694146 3.444642 6.993809 2.152645 2.675876 5.059886 6.426389 3.925522 1.095101 2.198548 3.439796 2.775432 8.916249 11.305855 9.064729 8.582353 8.982714 9.958022 11.339855 10.666193 11.292621 11.556618 11.430891 8.084310 4.866246 0.000000 9.578985 7.392151 9.352577 9.663141 10.305000 4.843368 9.968963 6.169260 2.591003 8.696306 9.614486 8.894657 9.337750 8.816512 10.479291 7.233422 5.970981 6.253845 4.671211 3.453087 8.452809 3.919384 5.406304 7.628282 8.614808 2.159671 3.443401 2.185533 1.094476 2.779316 7.652684 10.641233 8.271962 8.342731 9.398961 10.494815 11.445959 10.520820 9.554441 10.497884 10.542492 9.407604 8.011510 4.365569 0.000000 11.385844 9.159349 12.092244 12.376564 12.427258 7.115366 10.133271 5.268634 5.619737 11.226011 12.066717 11.071575 11.463014 10.626119 12.487630 8.506638 7.081899 6.627633 6.336895 4.888127 9.360007 4.195748 5.245953 7.686946 8.991345 4.501160 2.866445 2.172628 3.275451 1.106033 10.277012 13.034555 10.438604 10.489253 10.933849 12.227352 13.457440 12.683927 12.451451 13.167746 12.868962 10.437164 7.591311 2.831147 3.546559 0.000000 11.248567 9.199553 12.115290 11.999146 12.617355 7.115618 10.117970 5.246843 5.624630 11.171612 11.834189 11.202604 11.146717 10.684615 12.023993 8.524025 7.090200 6.623237 6.342239 4.891710 9.364813 4.192613 5.234896 7.676738 8.984423 4.505878 2.859052 2.173038 3.281241 1.105960 10.169171 12.856579 10.710082 10.105273 11.112216 11.724988 13.055632 12.093848 12.362891 12.712218 13.061267 10.435929 7.572390 2.814078 3.554676 1.777139 0.000000 11.412802 9.223295 11.661766 11.844332 12.385898 6.873132 10.876192 6.251912 4.920681 10.899351 11.737843 10.978356 11.270614 10.697949 12.303550 8.774683 7.374370 7.201743 6.353274 4.910739 9.799882 4.642255 5.956591 8.418049 9.634083 4.076230 3.473631 2.180397 2.656440 1.102488 9.872560 12.763841 10.364879 10.246019 11.168122 12.156212 13.307679 12.363115 11.896890 12.633863 12.718000 10.842946 8.492333 3.846732 2.429197 1.786929 1.787300 0.000000 5.948820 5.658173 9.736416 9.392195 8.124630 7.114577 0.989866 4.799924 9.016712 8.364354 8.281979 7.507873 6.938644 6.014210 7.164537 4.417627 4.728729 3.927280 6.179728 6.818524 3.231217 6.320704 4.901488 2.531899 1.982390 8.255116 7.377892 8.718432 9.084647 9.902910 8.264066 8.614088 7.709492 6.746244 5.587871 6.318165 7.617737 7.972962 10.352539 9.722772 9.092191 3.544054 2.417214 7.281144 10.158514 9.988575 9.965628 10.849435 0.000000 6.255148 4.157658 5.803924 6.276179 6.778624 1.543743 7.931121 6.072312 1.046202 5.099364 6.096797 5.357621 5.991128 5.451179 7.292549 4.480397 3.708117 4.748053 2.267337 2.419340 5.877451 3.838094 4.847208 6.081249 6.545942 1.938137 4.621389 4.402983 3.245274 5.766794 4.074355 7.089117 4.815710 5.109719 6.171975 7.495963 8.158677 7.433641 6.074499 7.175015 6.989840 6.615356 6.891316 5.692880 3.601678 6.402649 6.405112 5.859353 8.433639 0.000000 0.2348171 0.0915581 0.0724640 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 322 323 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 125940 LenC2= 19300 LenP2D= 58395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.35D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 321 321 321 321 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1486.85763454024 -1486.94138052861 -0.083745988375 -1487.05156786738 -0.110187338768 -1485.09108044903 1.960487418349 -1487.27735982859 -2.186279379555 -1487.13168794054 0.145671888049 -1487.35239910997 -0.220711169435 -1487.38979979631 -0.037400686339 -1487.39207615508 -0.002276358770 -1487.39308596626 -0.001009811182 -1487.39311110621 -0.000025139949 -1487.39311684239 -0.000005736179 -1487.39311383666 0.000003005728 -1487.39310924327 0.000004593390 -1487.39298963021 0.000119613060 -1487.39301787617 -0.000028245953 -1487.39301566670 0.000002209469 -1487.39301813165 -0.000002464957 -1487.39301820258 -0.000000070929 -1487.39301820383 -0.000000001251 -1487.39301820436 -0.000000000529 -1487.39301820425 0.000000000116 -1487.39301820436 -0.000000000117 -1487.39301820 23 1.482948968572e+03 -9.468106238284e+03 3.504741231311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40767411e-01 -1.45384943e+00 -3.95361920e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007065012 -0.017958264 0.023027778 0.000164681 0.023028467 -0.020138043 0.003267577 0.021319345 0.020699856 0.002392943 0.017261410 -0.024941522 -0.027034036 0.003045656 0.006832010 -0.050444248 0.074529771 -0.005005511 -0.022749149 -0.012059118 -0.000496204 0.043483673 -0.054754631 0.005178858 0.027893733 0.024091506 -0.000162894 -0.005091734 -0.005379985 -0.001355406 0.013225122 -0.009156949 0.013321396 0.006576627 0.013736040 -0.012979006 -0.019258277 -0.004388051 -0.015173040 -0.008841107 0.004551503 0.013280993 0.001383314 -0.003177596 0.006487790 -0.006885889 -0.025116483 0.001389102 0.005557279 0.026851958 -0.002678354 -0.001794628 -0.011781191 -0.000497781 0.047716970 -0.054532398 0.004547419 -0.024094781 -0.010273503 -0.000313502 -0.010651404 -0.012870345 -0.002105253 0.010354911 -0.006693098 0.001396553 -0.023746147 0.034992199 -0.003332941 0.011582869 0.000036531 0.000722252 0.009266964 0.011920153 0.000563954 -0.001591153 0.015879237 -0.000350796 -0.001749448 -0.012671379 0.000932019 0.007908921 0.006430840 -0.001868388 0.007110160 0.006956328 -0.000044424 0.006689564 0.001933082 -0.004411828 0.008313302 -0.011070682 -0.006522708 0.001579256 -0.002580377 0.012814069 0.010734732 0.000692516 -0.007453604 0.006010763 0.005441886 -0.008088300 0.000825088 -0.006853434 0.004545767 0.002013182 -0.004858226 -0.002228878 -0.004044831 0.001777260 0.005469378 -0.002540284 0.000498034 -0.006866108 -0.010168973 0.005082415 -0.012106620 -0.014481012 -0.004313593 -0.004920390 0.006421296 -0.001964230 0.015636709 -0.005491834 0.002365167 0.001333723 0.008847396 -0.001837128 0.000395801 -0.000071540 -0.006120512 -0.000025795 -0.000964812 0.004777378 -0.000744735 0.005387897 0.000714095 0.006179244 0.004054947 -0.004781340 0.000163059 0.002134559 0.005655173 -0.000140527 0.008443386 -0.015004516 0.001132515 -0.034710839 -0.013370920 -0.001097688 0.074529771 0.015475059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1487.44970360219 -1487.44971688989 -0.000013287699 -1487.44971686635 0.000000023540 -1487.44971689930 -0.000000032955 -1487.44971690034 -0.000000001031 -1487.44971690064 -0.000000000306 -1487.44971690074 -0.000000000096 -1487.44971690075 -0.000000000015 -1487.44971690 8 1.480696714853e+03 -9.393149179229e+03 3.468804846892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.598137 22.613051 22.626313 22.634346 22.638018 22.645162 22.659593 22.699400 22.714685 22.721917 22.729919 22.779720 22.792514 41.482308 41.491146 41.519680 41.528916 41.534269 41.544661 41.548426 41.564653 41.603818 29.116587 29.114503 29.116466 29.118305 29.115701 29.118275 29.116904 29.117073 29.117967 15.959317 15.954896 15.953982 15.955388 15.955827 15.955127 15.958790 15.957881 15.957248 15.957494 15.952359 15.952018 15.956057 15.951575 15.951313 15.952170 15.952175 15.953178 15.952795 15.955660 15.955662 2.388783 2.585636 2.433541 2.401915 2.595946 2.605600 2.562126 2.681028 2.680796 1.634013 1.568482 1.621198 1.667692 1.819206 1.675093 1.803146 1.749378 1.588260 1.596987 1.683152 1.774420 1.737671 1.588902 1.638854 1.722681 1.721544 1.663382 1.349935 1.525528 1.637477 1.479677 1.503597 1.733621 1.646306 1.734911 1.554338 1.461610 1.530404 1.560006 1.518383 1.295862 1.462969 1.641226 1.535564 1.143043 1.707916 1.643708 1.959180 1.549513 1.308737 1.449375 1.479681 1.352535 1.527420 1.796424 1.561894 1.776588 1.819684 1.517387 1.726700 1.845232 1.919266 2.034155 2.214218 2.239455 1.654208 1.931601 1.846301 2.109556 2.353872 1.513517 2.213506 1.751360 2.205551 2.094506 2.387126 1.985040 2.515893 1.750672 1.879848 1.821262 1.561798 1.723210 1.860357 1.796324 1.933872 1.506715 2.228724 1.941746 2.154309 1.819966 1.854528 1.425898 1.470696 1.529071 1.488779 1.492058 1.833191 1.755423 1.655564 1.591779 1.655313 1.668786 1.803921 2.098910 1.974144 1.495945 1.467200 1.486617 1.643015 1.850129 1.310922 1.873105 1.479111 1.248531 1.962789 1.686158 1.887480 1.841881 1.844284 2.110924 1.476979 1.476634 1.685806 1.988588 1.252673 1.477008 1.533767 1.880046 1.546949 1.557421 1.754552 2.266147 2.077516 1.402198 1.687495 1.930026 1.501744 1.447712 1.860458 1.784904 1.582770 1.417197 2.137929 1.719138 1.739759 1.790280 2.205878 1.820062 1.755053 1.963452 1.902636 1.778590 2.053206 2.147156 1.988691 1.624873 1.854407 2.089322 1.713570 1.897547 2.344632 2.032910 2.273309 1.914398 2.002582 1.685371 1.924236 1.993176 2.505068 2.321670 1.886101 1.990022 1.620009 2.467387 2.274017 2.172953 2.339640 2.134750 2.387191 2.201090 1.722652 2.195399 2.282899 1.925675 2.062805 2.412277 2.505562 2.190115 2.282103 2.422079 1.989815 2.601445 2.868315 2.877622 2.583826 2.582563 2.537708 2.483237 2.501902 2.309474 2.508191 2.489224 2.604709 2.302664 2.561812 2.585046 2.438529 2.692372 2.619714 2.665081 2.627143 2.637368 2.329810 2.476455 2.598496 2.763897 2.853989 2.881741 3.077376 2.448716 2.667712 2.989516 2.684001 2.708311 2.940222 2.862661 2.732842 2.771997 2.717674 2.938712 2.688161 2.741779 2.933587 2.918758 2.859271 2.909532 2.670906 2.772755 2.744107 2.771974 2.795025 2.529794 2.756942 2.689482 2.674408 2.826304 2.843270 2.872105 2.800898 2.947979 3.011905 2.884087 2.860686 2.862688 3.021506 3.074497 3.023603 3.024035 3.081428 2.954135 2.719991 3.042812 3.210552 2.791581 2.990984 3.248585 3.090155 2.971018 3.159270 3.476333 5.131855 4.914160 5.015122 5.129538 5.252501 4.945521 5.153682 5.154229 5.422872 57.414338 57.413879 57.408455 57.412599 57.411846 57.411049 57.410872 57.407594 57.410185 57.400934 57.394843 57.396154 57.377183 57.388257 57.402863 57.396166 57.395041 57.403337 57.393944 57.384851 57.382213 105.849943 105.846298 105.844748 105.844221 105.846910 105.842035 105.846394 105.839074 105.842611 1.480696714853D+03 PT29125.400S 2017-08-31T16:33:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.213380 -0.232395 -0.418871 -0.438663 -0.403392 -0.244117 -0.394693 -0.169767 -0.392916 -0.143370 -0.193874 -0.125441 -0.019868 -0.157234 -0.757381 0.297992 0.043495 0.378812 -0.039041 0.064487 -0.509039 0.260237 -0.256104 -0.671204 0.391378 0.151725 -0.596550 0.557556 -0.567986 -0.813505 0.256293 0.268233 0.252317 0.239666 0.238760 0.244239 0.235838 0.205707 0.355768 0.348940 0.340716 0.305883 0.282651 0.294222 0.274686 0.245601 0.233773 0.231404 0.367436 0.390977 0.00000 -18.77266 -18.76779 -18.76428 -18.76141 -10.02016 -10.00451 -10.00168 -10.00034 -9.99999 -9.98523 -9.96822 -9.96636 -9.96450 -9.96150 -9.94685 -9.94255 -9.93954 -9.93543 -9.93166 -9.92821 -9.92795 -9.91859 -9.91746 -9.90380 -9.90367 -1.00973 -0.99873 -0.97989 -0.96428 -0.95786 -0.95010 -0.94367 -0.94292 -0.92249 -0.81251 -0.79796 -0.74599 -0.73525 -0.73026 -0.71189 -0.69960 -0.69323 -0.65850 -0.64951 -0.62653 -0.60987 -0.60060 -0.57819 -0.57214 -0.55957 -0.54786 -0.54230 -0.50983 -0.49664 -0.49458 -0.48167 -0.47737 -0.47356 -0.46134 -0.46057 -0.45575 -0.44629 -0.44011 -0.42693 -0.41775 -0.41158 -0.40962 -0.40480 -0.39276 -0.39095 -0.38263 -0.38221 -0.37999 -0.37755 -0.37724 -0.36828 -0.36189 -0.35987 -0.35563 -0.35133 -0.34802 -0.34305 -0.33826 -0.33533 -0.33012 -0.32889 -0.32390 -0.31545 -0.30612 -0.30234 -0.29600 -0.29323 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5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13241 0.85929 0.94745 0.91577 1.24711 1.16243 0.99985 0.40416 0.37703 0.18900 1.13235 0.85926 0.94514 0.91853 1.00669 1.16575 1.25704 0.18134 0.33971 0.43914 1.13232 0.85951 0.94049 0.91736 1.24155 1.07652 1.12786 0.45257 0.33169 0.39293 1.13234 0.85947 0.94194 0.92754 1.19457 1.16902 1.07487 0.39191 0.45410 0.31905 1.13233 0.85947 0.94310 0.92295 1.05645 1.12909 1.25745 0.31343 0.36175 0.47325 1.13248 0.85922 0.96192 0.90015 1.22373 1.11243 1.04298 0.38990 0.28538 0.40753 1.13231 0.85943 0.94993 0.89827 1.17314 0.98415 1.29818 0.38397 0.21950 0.51642 1.13254 0.85915 0.97564 0.87010 1.21302 1.16709 0.98206 0.34010 0.29991 0.35810 1.13231 0.85941 0.94871 0.89857 1.07648 1.14378 1.23256 0.24134 0.36746 0.49106 1.17440 0.81399 0.73971 0.56767 0.90047 0.76842 0.89384 0.14286 0.05846 0.10418 1.17443 0.81400 0.74190 0.55267 0.93609 0.83285 0.78568 0.20668 0.08319 0.01829 1.17439 0.81395 0.73951 0.59537 0.81021 0.89105 0.86349 0.03218 0.09287 0.12922 1.17447 0.81398 0.74697 0.53810 0.94421 0.83775 0.75733 0.11016 0.03840 0.02849 1.17457 0.81386 0.76282 0.56922 0.68814 0.93742 0.85346 0.05924 0.15182 0.11352 1.17420 0.81430 0.72443 0.71145 0.91373 0.90871 0.90332 0.21126 0.20187 0.18745 1.17445 0.81375 0.77530 0.32760 0.86642 0.86272 0.79826 -0.12842 0.05442 0.16214 1.17424 0.81374 0.73830 0.53591 0.89403 0.90284 0.83808 -0.10088 -0.12297 0.22418 1.17436 0.81369 0.75126 0.49628 0.90182 0.92291 0.77526 -0.18682 -0.21004 0.20832 1.17453 0.81363 0.78022 0.37127 0.89545 0.87874 0.71926 0.12285 0.02782 0.17662 1.17421 0.81380 0.73821 0.49767 0.90078 0.90717 0.84034 -0.07766 -0.08925 0.25479 1.17424 0.81402 0.74330 0.58224 0.95243 0.89441 0.81577 0.16899 0.09058 0.26103 1.17433 0.81368 0.75046 0.48061 0.92840 0.90050 0.78707 -0.15968 -0.19695 0.21259 1.17455 0.81358 0.78280 0.40977 0.89378 0.89691 0.69675 0.22685 0.19204 0.19796 1.17426 0.81399 0.74055 0.60014 0.91474 0.93751 0.79937 0.13451 0.26460 0.24075 1.17446 0.81386 0.77512 0.32862 0.94714 0.78964 0.78995 -0.10415 -0.03759 0.18771 1.17446 0.81380 0.77487 0.33661 0.90002 0.85064 0.77409 0.02422 0.03224 0.17576 1.17434 0.81389 0.74737 0.61301 0.92536 0.93737 0.76027 0.21023 0.15861 0.21403 1.17445 0.81397 0.76101 0.39015 0.90725 0.91887 0.73649 -0.12501 -0.29952 0.19591 1.17435 0.81398 0.75032 0.57841 0.89938 0.94560 0.78148 0.18782 0.20072 0.24521 1.17418 0.81431 0.72330 0.73658 0.87206 0.93840 0.92617 0.15149 0.24965 0.22120 0.50948 0.21642 0.51015 0.24715 0.51177 0.23749 0.51299 0.23861 0.51302 0.21385 0.50700 0.24260 0.50811 0.26289 0.50814 0.28036 0.47617 0.15534 0.48610 0.16219 0.47362 0.15403 0.50729 0.17431 0.50495 0.20198 0.50999 0.19958 0.51079 0.22296 0.50636 0.25526 0.50650 0.25582 0.51095 0.25788 0.48093 0.14879 0.43498 0.18061 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.234497 -0.244937 -0.472799 -0.464815 -0.449265 -0.315748 -0.415310 -0.197690 -0.391669 -0.164012 -0.145778 -0.142238 0.010150 -0.124060 -0.750726 0.293343 0.102533 0.352963 0.039601 0.039938 -0.497006 0.309003 -0.284997 -0.620425 0.335215 0.143299 -0.554485 0.526436 -0.577269 -0.807332 0.274099 0.242700 0.250742 0.248397 0.273133 0.250393 0.228999 0.211504 0.368486 0.351703 0.372345 0.318402 0.293072 0.290424 0.266250 0.238380 0.237687 0.231168 0.370277 0.384416 0.00000 -2.92065876e-01 -6.85556955e-01 -1.05967036e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7424 -1.7425 -2.6934 3.2927 -145.4876 -171.6573 -173.9346 -0.0859 13.7995 -2.6434 18.2056 -7.9642 -10.2415 -0.0859 13.7995 -2.6434 38.6929 -95.6502 -81.2099 19.6166 129.9320 -144.0071 5.6881 2.4752 -12.8699 -9.7608 -11396.8672 -3887.5066 -1224.7809 181.2313 768.9428 -122.1778 159.0854 538.5874 278.5524 -2975.6381 -2345.8531 -963.3460 15.8011 185.0408 -1.4740 0 -1487.4497169 4.455E-9 5.388E-6 13.535431,-5.9211539,-7.614277,-0.0638366,10.2596186,-1.9653198 C01 [X(C21H20O9)] -0.2920659 -0.685557 -1.0596704 @ 0.000003201 0.000008957 -0.000008017 0.000003281 0.000013210 -0.000006029 0.000004504 0.000007359 0.000004878 -0.000004633 0.000001899 0.000009286 0.000002079 -0.000009364 0.000006538 -0.000008169 0.000016064 -0.000000983 -0.000001247 -0.000001613 0.000000142 -0.000001303 0.000000300 -0.000002286 0.000000882 -0.000004924 -0.000001916 0.000004125 0.000000992 -0.000009725 -0.000000313 0.000008361 -0.000006269 0.000001472 -0.000002981 0.000000677 0.000002930 -0.000009944 0.000014800 -0.000017811 -0.000002141 0.000011751 -0.000001672 0.000003979 -0.000001821 0.000011694 -0.000015400 0.000000900 -0.000006167 0.000001487 0.000004281 0.000005592 0.000000888 -0.000003167 0.000014463 -0.000013205 -0.000004386 -0.000005590 0.000009145 -0.000003332 -0.000005015 0.000009220 -0.000003975 0.000010606 -0.000006231 -0.000002027 -0.000004933 -0.000003084 0.000002023 -0.000003139 -0.000001458 -0.000002242 0.000001860 -0.000000187 -0.000001956 -0.000007533 -0.000004311 0.000006630 -0.000008778 -0.000011547 0.000001175 0.000000627 0.000013054 -0.000007085 0.000007548 -0.000005484 -0.000001526 -0.000003299 -0.000004691 -0.000000035 0.000000946 0.000003285 0.000002196 0.000001325 0.000002450 0.000003187 0.000002697 -0.000000561 0.000000415 0.000000205 0.000001186 -0.000000642 -0.000000746 0.000000599 -0.000000741 -0.000001533 0.000001814 0.000000685 -0.000001174 0.000001904 0.000000246 -0.000000249 0.000002619 0.000001724 -0.000001370 -0.000000315 0.000002084 0.000003414 0.000000873 0.000000152 0.000001750 0.000004217 -0.000001419 -0.000002173 -0.000000334 0.000000327 -0.000001690 -0.000001170 -0.000000653 0.000001611 -0.000000182 -0.000001312 0.000000053 -0.000001802 0.000000462 0.000002486 -0.000003838 -0.000000370 -0.000000465 -0.000001915 -0.000001461 0.000001234 -0.000003271 -0.000000471 -0.000002494 -0.000000441 -0.000003460 0.000000911 -0.000003469 0.000002748 396.2192999999997 AuxInfo=1/0/N:30,15,27,29,24,21,28,13,25,22,18,26,16,20,17,11,23,19,10,12,14,7,9,4,8,6,3,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,25.1,26.1/rA:50OOOOOO1OO1OCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s13;s2;s16;s17;s6s17;s19;s16;s20;s8s18s22;s18;s7s21s24;s9s20;s22;s27;s26s28;s28;s10;s11;s12;s13;s14;s15;s15;s15;s3;s4;s5;s21;s24;s27;s29;s30;s30;s30;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000156237 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H20O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 396.2192999999997 0 1 AuxInfo=1/0/N:30,15,27,29,24,21,28,13,25,22,18,26,16,20,17,11,23,19,10,12,14,7,9,4,8,6,3,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,25.1,26.1/rA:50OOOOOO1OO1OCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s13;s2;s16;s17;s6s17;s19;s16;s20;s8s18s22;s18;s7s21s24;s9s20;s22;s27;s26s28;s28;s10;s11;s12;s13;s14;s15;s15;s15;s3;s4;s5;s21;s24;s27;s29;s30;s30;s30;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22353.inp" -scrdir="/scratch/" chk=000156237-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000400 0.000070 0.067850 0.024406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2956.1979234785 340 800 340 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2192999999997 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5.956591 8.418049 9.634083 4.076231 3.473631 2.180397 2.656440 1.102488 9.872559 12.763841 10.364879 10.246019 11.168123 12.156212 13.307679 12.363115 11.896890 12.633863 12.718000 10.842946 8.492333 3.846732 2.429197 1.786929 1.787300 0.000000 5.948821 5.658174 9.736416 9.392195 8.124630 7.114578 0.989866 4.799924 9.016712 8.364354 8.281979 7.507872 6.938645 6.014210 7.164537 4.417628 4.728729 3.927280 6.179729 6.818524 3.231217 6.320705 4.901488 2.531899 1.982390 8.255117 7.377893 8.718432 9.084647 9.902910 8.264066 8.614088 7.709492 6.746244 5.587872 6.318166 7.617737 7.972962 10.352539 9.722772 9.092192 3.544054 2.417215 7.281144 10.158514 9.988575 9.965628 10.849436 0.000000 6.255148 4.157658 5.803925 6.276179 6.778624 1.543742 7.931120 6.072312 1.046202 5.099364 6.096798 5.357621 5.991128 5.451179 7.292549 4.480397 3.708117 4.748052 2.267337 2.419340 5.877450 3.838093 4.847207 6.081249 6.545941 1.938136 4.621388 4.402982 3.245273 5.766794 4.074355 7.089117 4.815710 5.109719 6.171975 7.495963 8.158678 7.433641 6.074499 7.175015 6.989841 6.615356 6.891316 5.692879 3.601678 6.402648 6.405111 5.859353 8.433639 0.000000 C21H20O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2192999999997 AuxInfo=1/0/N:30,15,27,29,24,21,28,13,25,22,18,26,16,20,17,11,23,19,10,12,14,7,9,4,8,6,3,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,25.1,26.1/rA:50OOOOOO1OO1OCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s13;s2;s16;s17;s6s17;s19;s16;s20;s8s18s22;s18;s7s21s24;s9s20;s22;s27;s26s28;s28;s10;s11;s12;s13;s14;s15;s15;s15;s3;s4;s5;s21;s24;s27;s29;s30;s30;s30;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2348171 0.0915581 0.0724640 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 125940 LenC2= 19300 LenP2D= 58395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.35D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1486.95034281784 -1487.10957017920 -0.159227361362 -1487.24596206449 -0.136391885295 -1486.19816461345 1.047797451043 -1487.35649283817 -1.158328224721 -1487.43913900823 -0.082646170062 -1487.44788751362 -0.008748505386 -1487.44976221952 -0.001874705898 -1487.44994912682 -0.000186907298 -1487.44998563015 -0.000036503332 -1487.44999562763 -0.000009997486 -1487.44977199292 0.000223634716 -1487.44979766352 -0.000025670598 -1487.44979213017 0.000005533349 -1487.44979803992 -0.000005909751 -1487.44979827303 -0.000000233109 -1487.44979827697 -0.000000003941 -1487.44979827728 -0.000000000311 -1487.44979827736 -0.000000000078 -1487.44979827734 0.000000000015 -1487.44979828 20 1.480696098969e+03 -9.393148070864e+03 3.468804250140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 939524096 MDV= 939286587 LenX= 939286587 LenY= 939170546 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. MDV= 939523252 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 1.34D+03 1.93D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 3.66D+02 3.03D+00. 150 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.70D+00 1.06D-01. 150 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 1.07D-03 2.72D-03. 119 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 2.50D-07 3.03D-05. 21 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 2.03D-11 4.86D-07. 2 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 7.55D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 742 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.282 -35.571 336.163 12.734 1.909 151.993 710.962 -36.778 808.434 49.482 10.767 241.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10463.100S 2017-08-31T17:17:52.000+02:00 -18.81860 -18.81183 -18.79151 -18.78729 -18.77893 -18.77266 -18.76780 -18.76428 -18.76142 -10.02017 -10.00452 -10.00168 -10.00036 -10.00000 -9.98524 -9.96823 -9.96636 -9.96450 -9.96150 -9.94687 -9.94256 -9.93954 -9.93543 -9.93167 -9.92823 -9.92796 -9.91859 -9.91746 -9.90381 -9.90367 -1.00974 -0.99874 -0.97989 -0.96428 -0.95786 -0.95010 -0.94367 -0.94292 -0.92249 -0.81252 -0.79797 -0.74599 -0.73525 -0.73026 -0.71189 -0.69960 -0.69323 -0.65850 -0.64952 -0.62653 -0.60987 -0.60060 -0.57819 -0.57214 -0.55957 -0.54786 -0.54230 -0.50983 -0.49664 -0.49458 -0.48168 -0.47738 -0.47357 -0.46134 -0.46057 -0.45575 -0.44629 -0.44011 -0.42694 -0.41775 -0.41159 -0.40962 -0.40480 -0.39277 -0.39096 -0.38264 -0.38221 -0.37999 -0.37755 -0.37724 -0.36828 -0.36189 -0.35987 -0.35563 -0.35133 -0.34803 -0.34305 -0.33827 -0.33533 -0.33012 -0.32889 -0.32391 -0.31545 -0.30612 -0.30234 -0.29600 -0.29323 -0.28468 -0.27731 -0.25868 -0.24340 -0.23964 -0.23427 -0.23108 -0.22456 -0.22361 -0.22070 -0.21307 -0.20796 -0.13974 -0.08844 -0.05698 -0.04258 0.00213 0.00303 0.00774 0.01461 0.02465 0.04308 0.06294 0.07969 0.08378 0.08623 0.08633 0.09129 0.09452 0.10231 0.10850 0.11074 0.11526 0.12242 0.12684 0.13228 0.13590 0.13775 0.14418 0.14847 0.14947 0.15202 0.15751 0.16052 0.16395 0.16588 0.17054 0.17089 0.17834 0.18425 0.19204 0.19351 0.19502 0.20513 0.20870 0.21498 0.22179 0.22437 0.22843 0.23376 0.23577 0.23936 0.24335 0.24946 0.25450 0.26107 0.26790 0.26890 0.27520 0.27749 0.28107 0.28392 0.29031 0.29365 0.29947 0.31105 0.31397 0.32252 0.32753 0.33166 0.33469 0.33712 0.34433 0.35068 0.35500 0.35837 0.35999 0.36151 0.36634 0.37147 0.37639 0.37876 0.38282 0.38447 0.38827 0.39538 0.39658 0.40202 0.40819 0.41492 0.41592 0.42268 0.43164 0.44411 0.44853 0.45555 0.45801 0.46159 0.47439 0.47762 0.47942 0.48191 0.49349 0.49803 0.50404 0.50993 0.51768 0.52360 0.54235 0.55093 0.55943 0.56577 0.57368 0.57592 0.58383 0.59921 0.61237 0.63009 0.63971 0.64611 0.65474 0.65983 0.66761 0.67326 0.68405 0.68878 0.70858 0.72586 0.72838 0.73621 0.74414 0.76224 0.77743 0.78788 0.79350 0.80659 0.81324 0.81886 0.82494 0.83810 0.84978 0.85657 0.86057 0.87208 0.87392 0.88370 0.88708 0.90706 0.91141 0.92357 0.93682 0.94578 0.95062 0.95831 0.96357 0.96725 0.99099 1.00067 1.00444 1.01513 1.02430 1.02846 1.03863 1.04823 1.05368 1.05708 1.06762 1.07050 1.08369 1.09737 1.10207 1.10942 1.11416 1.12291 1.13884 1.15074 1.16209 1.16579 1.18095 1.20341 1.21390 1.22170 1.24936 1.26609 1.27413 1.28742 1.29249 1.29477 1.32869 1.36644 1.37716 1.40904 1.43917 1.45576 1.64828 1.66908 1.70394 1.71730 1.73317 1.75097 1.77472 1.79683 1.93684 22.22717 22.40803 22.42885 22.48914 22.52303 22.54006 22.55981 22.56557 22.59813 22.61304 22.62631 22.63434 22.63801 22.64515 22.65959 22.69939 22.71468 22.72191 22.72991 22.77971 22.79251 41.48231 41.49114 41.51968 41.52891 41.53427 41.54465 41.54842 41.56465 41.60381 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.234368 -0.244867 -0.472852 -0.464870 -0.449296 -0.315663 -0.415331 -0.197662 -0.391658 -0.164195 -0.145647 -0.141794 0.010057 -0.124661 -0.750708 0.293310 0.102765 0.352824 0.039314 0.040042 -0.496993 0.309216 -0.285111 -0.620459 0.335317 0.143242 -0.554636 0.526566 -0.577387 -0.807367 0.274133 0.242694 0.250681 0.248492 0.273214 0.250395 0.228992 0.211505 0.368498 0.351696 0.372354 0.318446 0.293080 0.290467 0.266275 0.238388 0.237690 0.231169 0.370277 0.384426 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.234368 -0.244867 -0.104354 -0.113174 -0.076942 -0.315663 -0.045054 -0.197662 -0.007232 0.109938 0.097047 0.108886 0.258549 0.148553 -0.059817 0.293310 0.102765 0.352824 0.039314 0.040042 -0.178547 0.309216 -0.285111 -0.327379 0.335317 0.143242 -0.264168 0.526566 -0.311112 -0.100120 0.00000 -1.98751136e-01 5.20850712e-01 1.16909668e+00 3.85281787e+02 -3.55713173e+01 3.36163371e+02 1.27343268e+01 1.90866622e+00 1.51992911e+02 -9.6159 0.0005 0.0007 0.0009 3.1583 6.0915 11.9574 23.0436 29.9127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4452 22.8955 29.8292 33.8593 44.6658 51.2463 77.0172 104.1766 114.0656 130.1678 141.0674 159.9385 168.6929 177.6654 192.5924 203.5613 219.0484 230.9721 238.0665 238.3665 253.5817 261.5223 266.2660 284.1464 316.3297 327.3857 344.0649 346.2407 356.4541 381.1744 398.8222 415.5244 416.3649 429.3332 441.5920 445.2703 453.8544 461.4058 463.2038 488.5558 495.5761 516.9185 538.7878 549.6680 573.3420 575.3590 584.6134 591.0277 614.2965 649.1750 655.7259 663.6898 704.0311 723.8282 748.6620 757.5735 773.8361 792.8779 830.0931 850.6579 861.2501 873.5141 882.7945 886.2560 903.3947 903.9790 933.2236 939.7659 955.4729 982.7112 984.0941 985.8369 1003.5089 1008.6689 1022.1272 1036.3467 1050.1172 1050.2656 1073.6018 1093.5136 1100.7530 1115.5028 1122.1388 1152.9029 1161.2806 1171.3827 1174.7956 1178.6109 1215.8421 1221.2105 1234.4571 1240.5613 1256.6448 1270.6481 1281.2350 1300.4309 1308.7322 1313.9488 1329.7575 1331.6526 1350.1761 1353.6162 1368.5841 1374.9218 1389.4911 1394.6939 1395.5360 1400.6890 1402.4709 1410.8165 1414.0266 1447.0793 1457.6556 1463.3478 1464.8272 1466.3689 1474.9449 1477.2612 1546.5203 1547.5944 1569.2547 1584.0021 1610.6121 1636.7378 2626.8925 2982.2402 2989.1395 2990.6218 3004.0435 3010.5454 3023.9444 3060.3598 3061.0183 3087.3467 3095.0255 3099.6569 3134.8040 3149.8362 3160.2494 3195.9668 3506.9457 3558.6252 3578.0465 3582.7526 5.3923 4.3698 1.1423 5.7847 5.5114 7.0759 5.2298 7.0819 6.9559 5.7235 5.9444 5.2634 6.0610 2.5002 1.6164 4.3838 4.3902 4.7221 3.6863 3.7684 3.7824 5.2286 5.2489 6.3018 1.4032 3.9597 3.6097 5.3930 5.3651 7.5669 5.3336 1.2483 4.4679 5.1857 1.6886 3.5237 4.4776 3.2884 4.7956 1.4119 4.4823 3.3438 7.7040 4.4545 7.2686 4.5547 5.8365 6.1580 4.9027 6.0099 3.3675 4.8237 6.0007 3.7997 8.0140 6.3023 4.1639 3.7735 2.9886 6.0587 3.0621 1.7892 1.5011 5.0988 1.6904 2.1534 6.2977 1.6533 3.1438 1.1350 2.1321 3.2151 4.0982 3.2650 3.0496 3.4064 2.0024 1.6078 2.7216 2.1437 2.9085 4.1462 2.3656 1.8468 2.0937 1.2163 1.5615 1.6222 1.3559 1.6996 1.3422 1.4565 1.2855 1.2494 2.3996 1.2500 1.9267 2.3146 1.9175 1.9631 1.8868 2.0426 1.6077 1.3732 1.4096 1.6885 1.4875 2.0540 1.9324 5.0076 6.9774 3.8448 5.1754 4.4600 1.0874 1.0478 1.1462 1.0457 6.4739 4.9774 3.1082 7.8611 5.8856 6.2773 1.0718 1.0375 1.0773 1.0415 1.0856 1.0844 1.0867 1.0872 1.0972 1.0996 1.0992 1.0989 1.0921 1.0916 1.0926 1.0920 1.0647 1.0654 1.0661 1.0666 0.0001 0.0013 0.0006 0.0039 0.0065 0.0109 0.0183 0.0453 0.0533 0.0571 0.0697 0.0793 0.1016 0.0465 0.0353 0.1070 0.1241 0.1484 0.1231 0.1262 0.1433 0.2107 0.2193 0.2998 0.0827 0.2501 0.2518 0.3809 0.4016 0.6478 0.4998 0.1270 0.4564 0.5632 0.1940 0.4116 0.5434 0.4125 0.6062 0.1986 0.6486 0.5264 1.3177 0.7930 1.4078 0.8884 1.1753 1.2674 1.0900 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