Gaussian 09 GINC-KIMIK2108 CBGUSER 000152041 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 402.27349999999973 0 1 AuxInfo=1/0/N:28,26,27,22,23,16,15,25,21,13,20,18,12,14,17,29,19,24,11,10,9,2,3,7,8,4,5,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,15.3,16.3,17.3,18.3,23.1,25.1,26.1,28.1/rA:54SOO1O1OO1OO1NNNCCCCCC3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9;s1s12;s1;;s15;s3s9s15;s11s16;s4s10s12;s14;s2s14;s20;s20;s5s6s18;s10;s22;s23;s26s27;s7s8s25;s12;s13;s13;s14;s15;s15;s16;s16;s9;s18;s21;s21;s10;s22;s23;s11;s11;s25;s25;s26;s27;s28;s2;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18701.inp" -scrdir="/scratch/" chk=000152041.chk nprocshared=8 mem=21GB #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 000152041 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 32 16 16 16 16 16 16 16 14 14 14 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 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 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 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 R54 1 1 2 2 3 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 15 16 16 16 18 18 20 20 21 21 22 22 23 23 25 25 25 26 26 27 27 28 13 14 21 52 17 19 24 53 24 29 54 29 12 17 38 19 25 42 18 45 46 13 19 30 31 32 20 21 33 16 17 34 35 18 36 37 24 39 22 23 40 41 26 43 27 44 29 47 48 28 49 28 50 51 1.8228 1.8063 1.424 0.9725 1.2279 1.2294 1.3587 0.981 1.2247 1.3534 0.9809 1.225 1.4446 1.3874 1.0154 1.3877 1.4442 1.0153 1.4649 1.0195 1.0193 1.5306 1.5273 1.0982 1.094 1.0892 1.5144 1.5336 1.098 1.5301 1.5193 1.0963 1.0956 1.5328 1.0969 1.0983 1.518 1.0947 1.3949 1.3949 1.0962 1.096 1.3949 1.0856 1.395 1.0856 1.507 1.0935 1.094 1.3947 1.0861 1.395 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 24 29 12 12 17 19 19 25 18 18 45 9 9 9 13 13 19 1 1 1 12 12 31 1 1 1 20 20 21 16 16 16 17 17 34 15 15 15 18 18 36 3 3 9 11 11 11 16 16 24 4 4 10 14 14 22 2 2 2 14 14 40 20 20 26 20 20 27 5 5 6 10 10 10 29 29 47 22 22 28 23 23 28 26 26 27 7 7 8 1 2 5 7 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 52 53 54 17 38 38 25 42 42 45 46 46 13 19 30 19 30 30 12 31 32 31 32 32 20 21 33 21 33 33 17 34 35 34 35 35 18 36 37 36 37 37 9 15 15 16 24 39 24 39 39 10 12 12 22 23 23 14 40 41 40 41 41 26 43 43 27 44 44 6 18 18 29 47 48 47 48 48 28 49 49 28 50 50 27 51 51 8 25 25 98.1233 107.068 111.8747 112.0239 122.827 117.657 119.5075 122.643 119.7807 117.567 109.5208 109.5834 106.1032 112.3709 108.8896 107.4183 113.3687 107.9361 106.52 113.7625 108.4805 109.1851 110.873 106.2226 108.1589 110.4746 110.3419 107.8318 113.1997 108.3816 106.3714 112.421 109.7388 110.8714 108.2823 108.3801 106.9618 112.8459 110.2544 107.7888 109.5472 110.0941 106.0769 125.1719 123.2668 111.56 109.5153 106.6511 108.4909 111.3094 110.9415 109.8 124.761 123.0033 112.225 119.9998 120.0078 119.9924 109.7862 106.084 108.7133 110.7685 113.0522 108.1738 120.0095 121.4419 118.4692 120.0006 122.0785 117.9104 122.6556 112.2593 125.0732 112.9153 107.1987 109.3322 108.5917 108.5955 110.1915 119.9947 120.017 119.9853 119.993 120.0327 119.9734 120.0097 119.9969 119.9934 123.206 113.5728 123.2212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 52 52 52 53 53 54 54 17 17 17 38 38 38 12 12 38 38 25 25 42 42 19 19 19 42 42 42 45 45 45 46 46 46 9 9 9 19 19 19 30 30 30 9 9 13 13 30 30 1 1 21 21 33 33 1 1 1 20 20 20 33 33 33 17 17 17 34 34 34 35 35 35 16 16 34 34 35 35 15 15 15 36 36 36 37 37 37 11 11 16 16 39 39 14 14 23 23 14 14 22 22 20 20 43 43 20 20 44 44 10 10 47 47 48 48 22 22 49 49 23 23 50 50 1 1 1 1 1 1 2 2 2 5 5 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 26 26 26 26 27 27 27 27 13 13 13 14 14 14 21 21 21 24 24 29 29 12 12 12 12 12 12 17 17 17 17 19 19 19 19 25 25 25 25 25 25 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 29 29 28 28 28 28 28 28 28 28 12 31 32 20 21 33 14 40 41 6 18 8 25 13 19 30 13 19 30 3 15 3 15 4 12 4 12 29 47 48 29 47 48 16 24 39 16 24 39 1 31 32 1 31 32 1 31 32 4 10 4 10 4 10 22 23 22 23 22 23 2 40 41 2 40 41 2 40 41 18 36 37 18 36 37 18 36 37 3 9 3 9 3 9 11 24 39 11 24 39 11 24 39 5 6 5 6 5 6 26 43 26 43 27 44 27 44 28 49 28 49 28 50 28 50 7 8 7 8 7 8 27 51 27 51 26 51 26 51 -177.3226 58.7865 -58.8727 79.9962 -154.0666 -38.2788 179.2323 59.5019 -56.6272 0.4497 179.2528 0.032 179.9491 88.3034 -145.2429 -30.2611 -92.768 33.6857 148.6675 -0.0017 -179.6023 -178.9112 1.4882 0.012 178.8513 178.8787 -2.282 -90.0052 150.4445 31.0056 91.1044 -28.446 -147.8848 60.2753 -179.1655 -60.9474 176.2821 -63.1587 55.0594 63.0729 -174.3418 -57.0629 -60.9287 61.6566 178.9355 -178.6677 -56.0823 61.1966 -6.0556 175.0815 119.8224 -59.0406 -121.6179 59.5191 -85.6629 94.3181 150.0226 -29.9964 32.2755 -147.7435 77.6404 -165.5312 -43.9365 -157.9728 -41.1444 80.4502 -39.0588 77.7696 -160.6358 57.016 -65.8352 178.799 177.5855 54.7343 -60.6315 -64.4759 172.6728 57.3071 -119.6101 59.9995 118.9848 -61.4056 3.2929 -177.0976 179.9777 62.2956 -60.2921 -56.7776 -174.4597 62.9526 59.5049 -58.1772 179.2351 118.0436 -63.1876 -122.5545 56.2142 0.688 179.4567 179.99 -3.2992 0.009 176.7198 -179.9834 -1.1867 -0.0023 178.7944 -0.0106 179.3655 -176.8184 2.5577 -0.0028 179.6738 -178.849 0.8276 0.5685 -179.5144 119.3122 -60.7706 -120.86 59.0572 0.0055 -179.9863 -179.3708 0.6375 0.0012 179.9929 -179.6755 0.3162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 324 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 54 54 54 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= 26106 NPrTT= 132011 LenC2= 21757 LenP2D= 64956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 9.18D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00195 0.00202 0.00279 0.00387 0.00470 0.00521 0.00543 0.00612 0.00770 0.01189 0.01273 0.01365 0.01467 0.01674 0.01885 0.02102 0.02113 0.02141 0.02152 0.02156 0.02156 0.02157 0.02186 0.02200 0.02230 0.02571 0.02867 0.02945 0.03202 0.03219 0.03750 0.03962 0.04001 0.04429 0.04607 0.04723 0.04833 0.04941 0.05254 0.05355 0.05411 0.05486 0.05585 0.05722 0.05901 0.06163 0.06586 0.06900 0.06991 0.07257 0.07584 0.08450 0.08696 0.08855 0.09361 0.11157 0.11914 0.12010 0.12238 0.12810 0.13945 0.14159 0.14373 0.15225 0.15288 0.15633 0.15810 0.15922 0.15976 0.16000 0.16001 0.16017 0.16026 0.16439 0.17906 0.18416 0.19035 0.19320 0.19808 0.20356 0.21039 0.21586 0.21976 0.22018 0.22240 0.22722 0.23293 0.23581 0.24194 0.24447 0.24637 0.24976 0.25122 0.25541 0.25982 0.26229 0.26351 0.27807 0.28725 0.29298 0.29407 0.29638 0.30000 0.30679 0.30883 0.31595 0.32445 0.33326 0.33857 0.33892 0.33985 0.34025 0.34106 0.34133 0.34200 0.34210 0.34338 0.34423 0.34451 0.34483 0.34945 0.35271 0.35280 0.35300 0.35311 0.35349 0.36340 0.37622 0.39434 0.41241 0.42176 0.42460 0.43085 0.44255 0.44532 0.45000 0.45095 0.45587 0.46384 0.46571 0.46772 0.47131 0.48330 0.49595 0.51114 0.52608 0.54294 0.55860 0.85102 0.91280 0.91566 0.93747 1.01431 2.68496 4.89654 RFO step: Lambda=-2.85464232D-07. 1 2 3 0.00183047 0.00000118 0.00000000 0.00000075 0.00000009 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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2.11405 2.14309 2.02364 1.92762 1.92601 1.97389 1.93397 1.87734 1.82227 2.15627 2.11932 2.00652 2.09501 2.11344 2.07420 1.96491 1.85374 1.91863 1.89393 1.93736 1.89187 2.10591 2.08903 2.08823 2.10490 2.08617 2.09152 2.11766 1.94733 2.21731 1.88246 1.92665 1.90427 1.92981 1.90302 1.91703 2.09604 2.09141 2.09573 2.09704 2.09123 2.09491 2.08828 2.09780 2.09709 2.15157 1.94873 2.18058 2.95747 0.84964 -1.23204 1.57433 -2.54569 -0.52568 -1.76235 2.45046 0.40729 0.00378 3.10321 -0.21759 2.85419 1.13831 -3.01898 -0.92103 -1.97814 0.14775 2.24570 0.07580 -2.99335 -3.09289 0.12115 -0.42051 2.67178 -3.06223 0.03006 -1.51592 2.65716 0.54897 1.13977 -0.97034 -3.07853 1.19046 -2.94835 -0.91446 -2.86193 -0.71755 1.31633 1.12970 -3.08437 -0.97331 -0.95782 1.11130 -3.06082 -3.06312 -0.99401 1.11706 -0.09263 3.09711 2.04628 -1.04716 -2.17644 1.01330 -2.26611 0.91090 1.87882 -1.22735 -0.20651 2.97050 1.17066 -3.06584 -0.98863 -2.93793 -0.89125 1.18597 -0.82969 1.21700 -2.98897 1.20325 -0.90559 -2.94656 -2.95273 1.22161 -0.81936 -0.89668 -3.00552 1.23669 -1.30625 1.76158 2.86749 -0.34788 0.79299 -2.42237 -2.76482 1.37864 -0.60313 -0.64015 -2.77988 1.52154 1.38355 -0.75618 -2.73795 0.67604 -2.51067 2.81671 -0.37000 -1.45014 1.64633 -3.10809 0.03829 -0.00113 -3.13793 3.10477 -0.07397 -0.00182 3.10262 0.00381 -3.13241 3.14062 0.00440 0.00208 3.14039 -3.10224 0.03606 -0.89942 2.17097 1.20871 -2.00408 -2.96511 0.10528 -0.00353 -3.13859 3.13267 -0.00238 0.00061 3.13566 -3.13769 -0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000032 0.009407 0.001831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.270292e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 15 16 16 16 18 18 20 20 21 21 22 22 23 23 25 25 25 26 26 27 27 28 13 14 21 52 17 19 24 53 24 29 54 29 12 17 38 19 25 42 18 45 46 13 19 30 31 32 20 21 33 16 17 34 35 18 36 37 24 39 22 23 40 41 26 43 27 44 29 47 48 28 49 28 50 51 1.9016 1.9155 1.4732 1.0012 1.2786 1.2673 1.4056 0.9953 1.2504 1.3785 1.0439 1.2604 1.4616 1.3794 1.0274 1.3824 1.4737 1.0231 1.4806 1.0263 1.0257 1.5548 1.5512 1.1098 1.1046 1.1005 1.5223 1.5492 1.1059 1.5587 1.5244 1.1057 1.1029 1.5512 1.107 1.104 1.5247 1.1193 1.4177 1.42 1.104 1.1063 1.4144 1.0973 1.4116 1.0964 1.5359 1.103 1.0993 1.413 1.0956 1.4161 1.0957 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 24 29 12 12 17 19 19 25 18 18 45 9 9 9 13 13 19 1 1 1 12 12 31 1 1 1 20 20 21 16 16 16 17 17 34 15 15 15 18 18 36 3 3 9 11 11 11 16 16 24 4 4 10 14 14 22 2 2 2 14 14 40 20 20 26 20 20 27 5 5 6 10 10 10 29 29 47 22 22 28 23 23 28 26 26 27 7 7 8 1 2 5 7 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 52 53 54 17 38 38 25 42 42 45 46 46 13 19 30 19 30 30 12 31 32 31 32 32 20 21 33 21 33 33 17 34 35 34 35 35 18 36 37 36 37 37 9 15 15 16 24 39 24 39 39 10 12 12 22 23 23 14 40 41 40 41 41 26 43 43 27 44 44 6 18 18 29 47 48 47 48 48 28 49 49 28 50 50 27 51 51 8 25 25 98.8438 113.4416 109.0675 108.9393 121.9075 115.1785 122.8983 120.6166 118.1563 115.1867 112.3004 112.9464 112.0231 112.0787 107.0811 109.5275 110.8781 106.5094 110.8051 110.2856 107.185 109.7625 110.8547 108.8795 109.8597 112.5095 108.8368 106.0593 111.3872 110.0125 107.7934 110.2648 109.0804 109.3425 110.7952 109.394 107.9183 113.9864 109.4544 109.2211 107.8189 109.053 107.0763 121.1192 122.7851 115.9574 110.4383 110.365 113.0969 110.803 107.5611 104.4083 123.5451 121.4268 114.9668 120.0356 121.0877 118.8456 112.5692 106.2114 109.9241 108.5206 111.0079 108.4023 120.6582 119.6947 119.6466 120.6008 119.5243 119.8408 121.3303 111.5792 127.0403 107.8663 110.3899 109.1075 110.5628 109.0302 109.8387 120.094 119.8291 120.0762 120.1507 119.8215 120.0275 119.6502 120.1953 120.1534 123.2759 111.6626 124.9282 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 14 14 14 13 13 13 52 52 52 53 53 54 54 17 17 17 38 38 38 12 12 38 38 25 25 42 42 19 19 19 42 42 42 45 45 45 46 46 46 9 9 9 19 19 19 30 30 30 9 9 13 13 30 30 1 1 21 21 33 33 1 1 1 20 20 20 33 33 33 17 17 17 34 34 34 35 35 35 16 16 34 34 35 35 15 15 15 36 36 36 37 37 37 11 11 16 16 39 39 14 14 23 23 14 14 22 22 20 20 43 43 20 20 44 44 10 10 47 47 48 48 22 22 49 49 23 23 50 1 1 1 1 1 1 2 2 2 5 5 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 26 26 26 26 27 27 27 13 13 13 14 14 14 21 21 21 24 24 29 29 12 12 12 12 12 12 17 17 17 17 19 19 19 19 25 25 25 25 25 25 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 29 29 28 28 28 28 28 28 28 12 31 32 20 21 33 14 40 41 6 18 8 25 13 19 30 13 19 30 3 15 3 15 4 12 4 12 29 47 48 29 47 48 16 24 39 16 24 39 1 31 32 1 31 32 1 31 32 4 10 4 10 4 10 22 23 22 23 22 23 2 40 41 2 40 41 2 40 41 18 36 37 18 36 37 18 36 37 3 9 3 9 3 9 11 24 39 11 24 39 11 24 39 5 6 5 6 5 6 26 43 26 43 27 44 27 44 28 49 28 49 28 50 28 50 7 8 7 8 7 8 27 51 27 51 26 51 26 169.4481 48.6784 -70.5938 90.1658 -145.8852 -30.1512 -100.9723 140.4027 23.3329 0.2078 177.8032 -12.4919 163.4946 65.2496 -172.9494 -52.735 -113.343 8.458 128.6724 4.2964 -171.5428 -177.2205 6.9402 -24.0957 153.0871 -175.4511 1.7317 -86.8712 152.2308 31.4381 65.2858 -55.6122 -176.4049 68.3092 -168.8288 -52.2866 -163.8289 -40.9669 75.5753 64.7325 -176.7198 -55.7569 -54.8686 63.679 -175.3581 -175.5024 -56.9547 64.0082 -5.3069 177.4447 117.245 -60.0034 -124.7021 58.0495 -129.951 52.101 107.5255 -70.4226 -11.9411 170.1108 67.0648 -175.6716 -56.6407 -168.3227 -51.0592 67.9717 -47.5463 69.7173 -171.2518 68.9729 -51.8494 -168.7834 -169.1455 70.0322 -46.9017 -51.342 -172.1643 70.9018 -74.8113 100.9516 164.3273 -19.9098 45.4726 -138.7644 -158.4445 78.9494 -34.5932 -36.7141 -159.3202 87.1373 79.2194 -43.3867 -156.9292 38.7126 -143.8607 161.3613 -21.2121 -83.1171 94.3096 -178.0559 2.2203 -0.0621 -179.7858 177.8648 -4.2646 -0.1072 177.7635 0.2197 -179.4745 179.9435 0.2493 0.1194 179.9361 -177.7445 2.0722 -51.5292 124.378 69.2606 -114.8321 -169.8881 6.0191 -0.2067 -179.8302 179.4868 -0.1367 0.0385 179.6622 -179.7778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 402.27349999999973 AuxInfo=1/0/N:28,26,27,22,23,16,15,25,21,13,20,18,12,14,17,29,19,24,11,10,9,2,3,7,8,4,5,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,15.3,16.3,17.3,18.3,23.1,25.1,26.1,28.1/rA:54SOO1O1OO1OO1NNNCCCCCC3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9;s1s12;s1;;s15;s3s9s15;s11s16;s4s10s12;s14;s2s14;s20;s20;s5s6s18;s10;s22;s23;s26s27;s7s8s25;s12;s13;s13;s14;s15;s15;s16;s16;s9;s18;s21;s21;s10;s22;s23;s11;s11;s25;s25;s26;s27;s28;s2;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2072354 0.1068232 0.0795087 -18.75548 -18.75463 -18.73191 -14.04179 -14.01915 -13.97248 -10.04204 -10.02572 -10.01586 -9.99438 -9.96394 -9.96332 -9.96331 -9.94472 -9.93549 -9.93507 -9.92719 -9.91486 -9.91415 -9.91318 -9.91282 -9.91197 -9.90198 -9.89747 -7.68562 -5.70895 -5.70404 -5.69376 -1.04322 -1.03033 -0.98636 -0.96426 -0.96342 -0.95493 -0.94154 -0.87376 -0.85800 -0.82300 -0.80861 -0.77149 -0.74254 -0.71780 -0.70404 -0.69434 -0.67819 -0.65971 -0.64290 -0.60396 -0.59788 -0.58506 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-0.29357 -0.24676 -0.00623 -0.16076 -0.04537 -0.03954 0.00256 -0.00983 0.02633 0.00421 0.01114 -0.00036 0.00711 -0.00799 -0.01470 0.00524 0.00105 0.00323 0.00191 -0.06537 0.01347 -0.00301 -0.00376 0.00159 0.00254 0.00112 0.00327 -0.00516 0.00124 -0.02069 0.00088 -0.00094 -0.00568 -0.00025 0.00749 0.00710 -0.00180 0.00026 0.00044 0.00187 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 H 1S 2S 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.0280 6.3075 -2.3175 6.7979 -203.3158 -168.3064 -172.9703 -6.8174 -1.1207 12.6068 -21.7850 13.2244 8.5606 -6.8174 -1.1207 12.6068 -170.1559 55.1920 -29.7611 45.4398 72.2304 -168.5814 32.3262 31.3998 62.7150 14.5721 -12415.6070 -4996.6874 -1222.9349 -389.2889 121.5551 183.9928 195.2780 77.2186 -7.7069 -2587.9682 -1895.7115 -1065.8321 335.2068 70.5240 -18.8805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.27349999999973 AuxInfo=1/0/N:28,26,27,22,23,16,15,25,21,13,20,18,12,14,17,29,19,24,11,10,9,2,3,7,8,4,5,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,15.3,16.3,17.3,18.3,23.1,25.1,26.1,28.1/rA:54SOO1O1OO1OO1NNNCCCCCC3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9;s1s12;s1;;s15;s3s9s15;s11s16;s4s10s12;s14;s2s14;s20;s20;s5s6s18;s10;s22;s23;s26s27;s7s8s25;s12;s13;s13;s14;s15;s15;s16;s16;s9;s18;s21;s21;s10;s22;s23;s11;s11;s25;s25;s26;s27;s28;s2;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1939223 0.1034502 0.0736826 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= 329 329 329 329 329 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 26106 NPrTT= 132011 LenC2= 21436 LenP2D= 63516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.03D-03 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 323 323 323 324 326 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1787.30303405016 -1787.10072910329 0.202304946870 -1787.74351512962 -0.642786026332 -1787.54701251183 0.196502617798 -1787.92082293206 -0.373810420239 -1787.98825073127 -0.067427799208 -1787.99061597657 -0.002365245294 -1787.99115359602 -0.000537619451 -1787.99120245734 -0.000048861321 -1787.99117564903 0.000026808305 -1787.99116631545 0.000009333585 -1787.99117771238 -0.000011396932 -1787.99117775930 -0.000000046921 -1787.99117786379 -0.000000104485 -1787.99117787122 -0.000000007434 -1787.99117787204 -0.000000000815 -1787.99117787214 -0.000000000103 -1787.99117787219 -0.000000000055 -1787.99117787 18 1.782435876874e+03 -1.053076841423e+04 3.794138406419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1865494843. IVT= 386842 IEndB= 386842 NGot= 2818572288 MDV= 974331546 LenX= 974331546 LenY= 974210001 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.04437426e-01 2.48155977e+00 -9.11781136e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 8 8 8 8 8 8 8 7 7 7 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 1 1 1 1 1 0.013488450 -0.023695587 0.035164841 0.028028009 -0.011643689 -0.013512914 -0.004630829 0.004311063 -0.055358436 0.011856188 -0.023425406 0.040648113 0.011099057 0.017305259 -0.023751386 -0.029562828 -0.021293660 0.016209639 -0.024316303 0.007252083 -0.005366806 0.041271360 0.003220203 0.013600512 -0.004037590 0.000136260 -0.006729916 -0.007830372 -0.014678840 -0.001377534 -0.003413039 0.007266871 0.011730641 -0.000885196 -0.005462327 0.001804726 -0.001898530 -0.006998731 -0.015757056 -0.009095563 0.031175281 -0.009894013 0.000667190 -0.004399133 -0.002318412 -0.004825374 -0.007160274 0.001804041 0.008145170 -0.003959156 0.051108886 0.001772742 0.003587209 0.003117323 0.001477656 0.030262126 -0.037338623 0.022347669 0.003988798 0.005637729 -0.011822295 0.002221037 -0.000001553 -0.002174373 0.000041230 -0.012074932 -0.007306179 0.002645734 0.010592167 0.021890895 0.001124843 0.006486515 -0.011651950 0.001558268 -0.005671521 -0.004339952 -0.003751927 -0.009301015 -0.005840792 0.002950707 0.007882071 -0.014295426 -0.000427311 -0.002541448 -0.006080096 -0.008271922 -0.004292719 -0.004031089 -0.000474897 -0.008037532 0.005429234 0.003912753 -0.005005115 -0.007974517 0.000773818 -0.003837208 0.004537438 0.000861024 -0.004128999 0.002438353 -0.005525680 0.004448561 -0.003638997 -0.000857469 -0.002935598 0.004367031 0.005494200 0.003281938 -0.006032150 0.002093833 0.003025813 0.004382066 -0.002062858 0.004689732 0.006446273 -0.003738312 -0.013311896 -0.015287379 0.002998691 -0.003280938 -0.008333884 -0.006229600 0.008659163 -0.003298295 0.003132989 -0.001237332 0.005664227 -0.001458945 -0.003700288 0.005209435 0.001970716 0.004666150 0.008171224 -0.000073811 0.009017886 -0.009583808 0.007918905 -0.001706317 0.009963565 -0.002888964 -0.001707601 0.003879141 -0.004713628 0.002781055 -0.002164784 -0.002721653 -0.004963780 -0.004261483 0.003277601 0.004665249 -0.006525568 0.000384029 -0.001264770 0.010094832 0.011043253 0.007315587 -0.010284825 -0.005554373 -0.004420833 0.002796261 0.008559370 0.006488154 0.055358436 0.012559543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1788.05573618675 -1788.05577409338 -0.000037906631 -1788.05577341136 0.000000682017 -1788.05577438976 -0.000000978400 -1788.05577444680 -0.000000057034 -1788.05577446847 -0.000000021673 -1788.05577446933 -0.000000000860 -1788.05577446937 -0.000000000039 -1788.05577446942 -0.000000000050 -1788.05577447 9 1.780474845546e+03 -1.042788966776e+04 3.743649981851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1865494843. IVT= 386842 IEndB= 386842 NGot= 2818572288 MDV= 974331546 LenX= 974331546 LenY= 974210001 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 H 1S|2S|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74102 1.22739 0.97722 1.00830 1.07024 0.86835 1.81154 1.79049 1.79515 0.20858 0.21216 0.21167 0.87118 0.59865 0.65680 0.88423 0.33540 0.47224 1.13229 0.85951 0.94310 0.90154 1.03140 1.18965 1.24330 0.29037 0.38647 0.45181 1.13244 0.85924 0.97045 0.83848 1.22552 1.10825 1.07516 0.41589 0.39207 0.21458 1.13246 0.85923 0.97186 0.84058 1.30712 1.04635 1.05143 0.43800 0.33484 0.24519 1.13231 0.85940 0.95369 0.86985 1.16840 1.24605 1.05817 0.37582 0.47838 0.24506 1.13249 0.85917 0.97691 0.83302 1.12148 1.02677 1.24723 0.28338 0.31365 0.40833 1.13230 0.85942 0.95487 0.86437 1.20630 1.06895 1.19893 0.39403 0.26756 0.42272 1.13249 0.85920 0.97488 0.83977 1.07996 1.23254 1.08459 0.23931 0.42445 0.35946 1.15910 0.83115 0.82125 0.70383 1.01387 1.12837 0.99303 0.16665 0.38484 0.14968 1.15910 0.83120 0.82176 0.69305 0.95326 1.14513 1.03294 0.07688 0.39398 0.23528 1.15941 0.83092 0.84367 0.82706 1.04861 0.98677 1.02471 0.28931 0.26278 0.29811 1.17422 0.81402 0.72333 0.62948 0.84365 0.87303 0.92760 0.05902 0.05269 0.16944 1.17425 0.81408 0.71625 0.78058 0.96815 0.86578 0.85428 0.28994 0.06587 0.12962 1.17424 0.81397 0.70602 0.81674 0.90420 0.83432 0.92347 0.13273 0.05591 0.24164 1.17419 0.81411 0.72180 0.67188 0.91793 0.89918 0.89158 0.22094 0.13643 0.12058 1.17426 0.81416 0.72662 0.62425 0.91635 0.87260 0.88888 0.18074 0.10245 0.15716 1.17451 0.81403 0.79130 0.24179 0.84063 0.77119 0.89001 0.10130 0.14749 0.04564 1.17428 0.81405 0.73423 0.59020 0.88034 0.87644 0.87279 0.09132 0.08360 0.02761 1.17449 0.81402 0.78830 0.22124 0.90185 0.77001 0.83220 0.09588 0.11464 0.06298 1.17437 0.81390 0.75663 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298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 H 1S|2S|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74106 1.22732 0.97829 1.00767 1.06973 0.89433 1.81186 1.78840 1.79424 0.20894 0.21288 0.21212 0.86941 0.56571 0.63888 0.94230 0.35594 0.52144 1.13224 0.85966 0.93033 0.90779 1.01420 1.29788 1.15695 0.28786 0.51668 0.40382 1.13250 0.85921 0.96834 0.86778 1.25841 1.07670 1.04663 0.43641 0.40158 0.25459 1.13252 0.85918 0.97279 0.86410 1.29253 1.04694 1.03779 0.44713 0.36652 0.23761 1.13236 0.85939 0.95224 0.89170 1.01457 1.19236 1.23957 0.24130 0.42437 0.49052 1.13254 0.85916 0.97672 0.85249 1.27978 1.05340 1.04370 0.44818 0.22083 0.36902 1.13231 0.85944 0.94539 0.89621 1.18044 1.12453 1.15104 0.44394 0.31822 0.39688 1.13253 0.85917 0.97343 0.86352 1.05553 1.24062 1.08089 0.39827 0.40409 0.26382 1.15915 0.83112 0.82499 0.71488 0.98437 1.12228 1.01118 0.11211 0.42002 0.20248 1.15918 0.83113 0.82751 0.71708 0.99171 1.11457 0.99830 0.13043 0.39101 0.17666 1.15932 0.83110 0.82898 0.81828 0.96404 0.89288 1.21565 0.19195 0.17666 0.56667 1.17431 0.81409 0.72671 0.62058 0.83465 0.86852 0.90541 0.06051 0.06100 0.14895 1.17436 0.81411 0.71748 0.78460 0.96991 0.83292 0.82645 0.31260 0.08382 0.13243 1.17440 0.81395 0.70603 0.85143 0.89031 0.79361 0.90846 0.16079 0.09673 0.24055 1.17423 0.81417 0.72139 0.68799 0.90237 0.90005 0.88545 0.17801 0.15821 0.14570 1.17432 0.81419 0.72757 0.62640 0.87303 0.88897 0.88808 0.10971 0.13062 0.16223 1.17458 0.81406 0.79272 0.26487 0.85071 0.74757 0.87083 0.06222 0.13553 0.03615 1.17432 0.81409 0.73166 0.58823 0.87126 0.79616 0.93907 0.07233 0.00492 0.15750 1.17454 0.81402 0.78634 0.27379 0.88330 0.75784 0.83486 0.09850 0.13751 0.03827 1.17441 0.81398 0.75474 0.37132 0.87928 0.78690 0.91331 -0.19394 0.15834 -0.25437 1.17445 0.81417 0.74467 0.61342 0.68416 0.92927 0.95488 0.04362 0.15923 0.18988 1.17440 0.81404 0.75205 0.56585 0.91384 0.78059 0.91462 0.13879 0.22794 0.16452 1.17439 0.81403 0.75188 0.55285 0.90759 0.78357 0.92022 0.05551 0.22654 0.18332 1.17473 0.81390 0.81556 0.22964 0.82835 0.87000 0.71001 0.09494 0.10487 0.16614 1.17426 0.81421 0.73444 0.67802 0.84423 0.85761 0.95957 0.10177 0.07348 0.21913 1.17442 0.81414 0.75663 0.52185 0.90340 0.77245 0.92624 0.01074 0.22665 0.10549 1.17441 0.81412 0.75527 0.53436 0.91165 0.77032 0.92292 0.05473 0.21127 0.09664 1.17443 0.81416 0.75603 0.53597 0.92874 0.77123 0.90014 0.15377 0.22256 -0.01284 1.17470 0.81398 0.81154 0.23660 0.72314 0.87979 0.80957 0.16354 0.08911 0.05780 0.50629 0.19851 0.51121 0.24285 0.50502 0.16205 0.51117 0.22151 0.51297 0.27288 0.50551 0.22180 0.51200 0.26800 0.51155 0.24697 0.47745 0.16736 0.50196 0.20746 0.51241 0.24309 0.51294 0.25810 0.49309 0.18281 0.51576 0.24886 0.51369 0.23320 0.50100 0.20396 0.49577 0.20414 0.50874 0.23163 0.50170 0.21387 0.51532 0.25274 0.51432 0.24208 0.51506 0.24778 0.45563 0.13206 0.47149 0.14880 0.42887 0.15428 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 51 52 53 54 S O O O O O O O N N N 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 H H H H H 0.159467 -0.507402 -0.302153 -0.257100 -0.438371 -0.235830 -0.448397 -0.271874 -0.382594 -0.337582 -0.645518 -0.214736 -0.648700 -0.636247 -0.567559 -0.395133 0.250755 -0.149546 0.201030 0.596021 -0.307759 -0.446623 -0.369900 0.191856 -0.456727 -0.212021 -0.245682 -0.244182 0.240228 0.295199 0.245941 0.332937 0.267323 0.214142 0.272689 0.219996 0.241477 0.355185 0.290585 0.244496 0.228961 0.324101 0.235371 0.253108 0.295041 0.300091 0.259629 0.284434 0.231935 0.243602 0.237154 0.412315 0.379705 0.416855 0.00000 -8.59091613e-02 1.63082642e+00 -1.18757421e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2184 4.1451 -3.0185 5.1324 -172.4138 -185.3961 -178.9915 -13.7870 -8.5079 -0.3190 6.5200 -6.4623 -0.0577 -13.7870 -8.5079 -0.3190 -131.6069 29.9255 -45.0595 -11.0897 -30.8675 -104.6826 -1.7942 19.6780 -18.7655 10.0901 -9305.3228 -6859.2497 -1012.1505 -732.7889 89.4698 -897.4613 236.4300 122.9397 198.9007 -2953.1571 -2080.7130 -1200.6634 196.3275 131.2939 -283.8646 0 -1788.0557745 5.755E-9 2.947E-5 4.8474897,-4.8045859,-0.0429039,-10.2502689,-6.3254315,-0.2371349 C01 [X(C18H25N3O7S1)] -0.0859092 1.6308264 -1.1875742 @ 0.000005292 -0.000064380 0.000018309 -0.000079050 0.000030417 -0.000049877 -0.000000989 -0.000017041 -0.000015758 0.000003111 0.000009049 0.000037030 0.000072916 -0.000029720 0.000021202 -0.000002665 -0.000079724 0.000014495 -0.000000166 -0.000027150 0.000036738 0.000005695 0.000029592 0.000026582 -0.000016397 0.000025484 -0.000057246 -0.000036465 0.000029619 -0.000006432 -0.000034419 -0.000052089 0.000014540 0.000002701 -0.000010200 0.000061380 -0.000019121 0.000025328 0.000042985 -0.000059189 0.000058115 -0.000068429 0.000020174 0.000014827 0.000025098 0.000058758 -0.000006403 0.000048079 -0.000005746 0.000005740 0.000006306 -0.000019443 0.000021703 -0.000011067 0.000028585 -0.000035949 -0.000068824 0.000027954 -0.000007145 0.000083455 0.000118253 -0.000039417 0.000004136 -0.000046322 0.000006588 -0.000024307 0.000002086 0.000000189 -0.000025829 -0.000037877 0.000119004 -0.000019072 0.000052156 0.000021709 -0.000008587 0.000023430 -0.000008541 -0.000004928 -0.000017749 -0.000000876 -0.000025510 -0.000003582 -0.000018379 0.000024104 -0.000038968 0.000024270 -0.000047594 0.000015075 -0.000007223 0.000002193 -0.000001322 -0.000001676 -0.000013163 0.000008174 0.000012768 -0.000014424 0.000009678 -0.000002645 0.000012577 0.000013890 0.000004306 -0.000007063 -0.000009374 0.000006605 0.000007624 -0.000001363 -0.000005912 -0.000006351 0.000002821 -0.000023515 -0.000016765 0.000001335 -0.000010517 0.000005039 -0.000007643 -0.000013205 -0.000022005 -0.000009886 0.000011797 -0.000010499 -0.000027197 0.000009787 -0.000007562 -0.000001470 -0.000003602 0.000011546 -0.000002361 -0.000002688 0.000005356 -0.000004772 0.000001387 0.000001288 0.000007633 0.000007909 0.000002099 0.000002049 0.000014145 -0.000033837 0.000000974 -0.000012318 0.000005197 -0.000007142 0.000010412 -0.000001563 -0.000004425 -0.000004599 0.000001969 0.000001407 -0.000006317 0.000000093 -0.000000048 -0.000005853 -0.000003689 0.000008108 -0.000028980 0.000006156 0.000001468 -0.000010090 0.000003761 0.000001428 0.000035401 0.000041042 402.27349999999973 AuxInfo=1/0/N:28,26,27,22,23,16,15,25,21,13,20,18,12,14,17,29,19,24,11,10,9,2,3,7,8,4,5,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,15.3,16.3,17.3,18.3,23.1,25.1,26.1,28.1/rA:54SOO1O1OO1OO1NNNCCCCCC3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9;s1s12;s1;;s15;s3s9s15;s11s16;s4s10s12;s14;s2s14;s20;s20;s5s6s18;s10;s22;s23;s26s27;s7s8s25;s12;s13;s13;s14;s15;s15;s16;s16;s9;s18;s21;s21;s10;s22;s23;s11;s11;s25;s25;s26;s27;s28;s2;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000152041 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H25N3O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 402.27349999999973 0 1 AuxInfo=1/0/N:28,26,27,22,23,16,15,25,21,13,20,18,12,14,17,29,19,24,11,10,9,2,3,7,8,4,5,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,15.3,16.3,17.3,18.3,23.1,25.1,26.1,28.1/rA:54SOO1O1OO1OO1NNNCCCCCC3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9;s1s12;s1;;s15;s3s9s15;s11s16;s4s10s12;s14;s2s14;s20;s20;s5s6s18;s10;s22;s23;s26s27;s7s8s25;s12;s13;s13;s14;s15;s15;s16;s16;s9;s18;s21;s21;s10;s22;s23;s11;s11;s25;s25;s26;s27;s28;s2;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5171.inp" -scrdir="/scratch/" chk=000152041-Freq.chk nprocshared=8 mem=21GB #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 000152041 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 32 16 16 16 16 16 16 16 14 14 14 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 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 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 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| 0.000286 0.000085 0.115328 0.023524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.976110e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3115.7090363154 348 808 348 113 113 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 54 54 54 1.00e+00 60 F C18H25N3O7S 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 0 0 0 0 402.27349999999973 AuxInfo=1/0/N:28,26,27,22,23,16,15,25,21,13,20,18,12,14,17,29,19,24,11,10,9,2,3,7,8,4,5,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,15.3,16.3,17.3,18.3,23.1,25.1,26.1,28.1/rA:54SOO1O1OO1OO1NNNCCCCCC3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9;s1s12;s1;;s15;s3s9s15;s11s16;s4s10s12;s14;s2s14;s20;s20;s5s6s18;s10;s22;s23;s26s27;s7s8s25;s12;s13;s13;s14;s15;s15;s16;s16;s9;s18;s21;s21;s10;s22;s23;s11;s11;s25;s25;s26;s27;s28;s2;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1939223 0.1034502 0.0736826 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= 26106 NPrTT= 132011 LenC2= 21436 LenP2D= 63516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.03D-03 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 323 324 325 326 326 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1787.40940836082 -1787.09331951439 0.316088846429 -1787.78211026691 -0.688790752520 -1787.73055104556 0.051559221356 -1787.97697739154 -0.246426345981 -1788.05171555421 -0.074738162672 -1788.05503433099 -0.003318776779 -1788.05566370756 -0.000629376574 -1788.05574288059 -0.000079173031 -1788.05574965197 -0.000006771384 -1788.05580580450 -0.000056152521 -1788.05580686683 -0.000001062336 -1788.05580702735 -0.000000160519 -1788.05580775730 -0.000000729951 -1788.05580785705 -0.000000099752 -1788.05580786295 -0.000000005898 -1788.05580786337 -0.000000000422 -1788.05580786352 -0.000000000148 -1788.05580786353 -0.000000000004 -1788.05580786 19 1.780474577270e+03 -1.042788918438e+04 3.743649762934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1865495419. IVT= 387418 IEndB= 387418 NGot= 2818572288 MDV= 974330970 LenX= 974330970 LenY= 974209425 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1865123979. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 3.56D+02 7.13D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 1.51D+02 3.66D+00. 162 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 4.36D-01 6.08D-02. 162 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 2.30D-04 9.01D-04. 120 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 3.56D-08 1.73D-05. 9 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 3.65D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 1.42D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 780 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.395 29.239 256.269 0.400 13.682 204.724 440.159 52.556 424.136 0.417 61.581 474.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7399.300S Sat Sep 2 15:03:33 2017 -88.09300 -18.81124 -18.80416 -18.79976 -18.77989 -18.76653 -18.76100 -18.73290 -14.05238 -14.02934 -13.96947 -10.04935 -10.03452 -10.02632 -10.00081 -9.98072 -9.97649 -9.96595 -9.96221 -9.94676 -9.94019 -9.93801 -9.92545 -9.92409 -9.92339 -9.92313 -9.92292 -9.90269 -9.90076 -7.69373 -5.71713 -5.71265 -5.70249 -1.02267 -1.01635 -0.97564 -0.96176 -0.94548 -0.93842 -0.93585 -0.87360 -0.85240 -0.80565 -0.80152 -0.75983 -0.73780 -0.70987 -0.69757 -0.69239 -0.67675 -0.66229 -0.64136 -0.60476 -0.58760 -0.58170 -0.56549 -0.56251 -0.55819 -0.53674 -0.52459 -0.52299 -0.50321 -0.49582 -0.47643 -0.46479 -0.46334 -0.45434 -0.44888 -0.43272 -0.43204 -0.42932 -0.42822 -0.42481 -0.41993 -0.41818 -0.41429 -0.40547 -0.39976 -0.39665 -0.39027 -0.38937 -0.38022 -0.37586 -0.37040 -0.36802 -0.36222 -0.36074 -0.35214 -0.34307 -0.34245 -0.34027 -0.33661 -0.33300 -0.32247 -0.31875 -0.31382 -0.31158 -0.30703 -0.29985 -0.28703 -0.28252 -0.27568 -0.26733 -0.26339 -0.24512 -0.24012 -0.23511 -0.23273 -0.23190 -0.22483 -0.20746 -0.20028 -0.17264 -0.07095 -0.06446 -0.05678 -0.05056 -0.04966 -0.02874 -0.01438 0.00206 0.02830 0.03502 0.03963 0.06297 0.07281 0.07614 0.07995 0.08477 0.08789 0.08950 0.09714 0.10597 0.10764 0.11388 0.11814 0.12040 0.12388 0.12702 0.13002 0.13179 0.13853 0.14132 0.14743 0.14879 0.15270 0.15509 0.15938 0.16425 0.16686 0.16973 0.17110 0.17382 0.18572 0.18827 0.19140 0.19432 0.19812 0.20618 0.20947 0.21712 0.22502 0.22970 0.23235 0.24402 0.24950 0.25364 0.25779 0.26355 0.26676 0.26971 0.27316 0.27882 0.28809 0.29157 0.29720 0.30314 0.30352 0.30818 0.30926 0.31381 0.32280 0.33059 0.33353 0.33550 0.33929 0.34985 0.35142 0.35572 0.35846 0.36139 0.37233 0.37792 0.37868 0.38478 0.38767 0.38990 0.39680 0.40144 0.40666 0.41051 0.41249 0.42232 0.43000 0.43484 0.44309 0.44543 0.45034 0.45550 0.45876 0.46406 0.46672 0.47996 0.48497 0.48894 0.49112 0.49444 0.49824 0.50719 0.52707 0.53546 0.54267 0.56336 0.56838 0.57780 0.58541 0.59057 0.60370 0.60557 0.60758 0.61631 0.61924 0.63347 0.64125 0.64911 0.65908 0.66608 0.67223 0.67537 0.69211 0.69398 0.70002 0.71634 0.72642 0.74283 0.74869 0.76379 0.76661 0.77389 0.78100 0.79335 0.81294 0.81748 0.82930 0.83218 0.84348 0.84810 0.85465 0.86081 0.87359 0.88002 0.89248 0.90016 0.90147 0.91195 0.91804 0.92588 0.93326 0.94462 0.95300 0.95490 0.97614 0.98167 0.99573 1.00387 1.01505 1.02044 1.03524 1.04921 1.05721 1.07271 1.07932 1.09067 1.10140 1.11940 1.12675 1.12792 1.14267 1.14995 1.15898 1.16780 1.17535 1.18603 1.19432 1.20202 1.21717 1.22284 1.24111 1.26169 1.29858 1.31379 1.33640 1.37200 1.38309 1.43865 1.46351 1.51278 1.53948 1.58072 1.59948 1.65420 1.69756 1.69819 1.72152 1.74612 5.16324 5.24417 5.32511 7.47253 22.29542 22.37309 22.38245 22.41729 22.44597 22.48444 22.53895 22.54813 22.56376 22.56975 22.58542 22.60779 22.61840 22.65186 22.65561 22.66922 22.67399 22.76016 31.46528 31.49991 31.51290 41.44698 41.45254 41.50797 41.51660 41.53586 41.54404 41.57891 191.71732 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 51 52 53 54 S O O O O O O O N N N 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 H H H H H 0.159371 -0.507374 -0.302105 -0.257010 -0.438336 -0.235797 -0.448471 -0.271876 -0.382483 -0.337560 -0.645530 -0.214724 -0.648567 -0.636002 -0.567434 -0.395288 0.250512 -0.149444 0.200738 0.595881 -0.307955 -0.446607 -0.369942 0.191754 -0.456659 -0.211961 -0.245660 -0.244210 0.240365 0.295193 0.245925 0.332965 0.267248 0.214139 0.272702 0.220065 0.241501 0.355189 0.290605 0.244524 0.229001 0.324100 0.235367 0.253162 0.295036 0.300068 0.259629 0.284405 0.231902 0.243592 0.237188 0.412321 0.379690 0.416858 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 S O O O O O O O N N N C C C C C C C C C C C C C C C C C C 0.159371 -0.095053 -0.302105 -0.257010 -0.058645 -0.235797 -0.031613 -0.271876 -0.027294 -0.013459 -0.050426 0.080468 -0.069677 -0.368754 -0.080593 0.066278 0.250512 0.141161 0.200738 0.595881 0.165570 -0.211240 -0.116780 0.191754 0.087375 0.019941 -0.002068 -0.007023 0.240365 0.00000 -4.52046292e-01 1.65915840e+00 1.05882976e+00 2.89395330e+02 2.92392932e+01 2.56268961e+02 4.00119696e-01 1.36817047e+01 2.04724274e+02 -12.2028 -8.1177 -0.0009 0.0001 0.0014 1.9893 10.3588 18.9766 25.8150 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0125 18.7764 25.5935 33.8427 37.1983 40.5910 48.7135 54.1728 59.8900 74.7056 82.2464 95.6450 100.1744 108.3420 118.4622 123.6421 154.6370 162.9290 179.2998 207.3044 213.1026 229.8773 255.0876 260.5156 263.3729 282.0818 290.5410 297.2332 305.9719 320.2029 332.4446 336.7347 357.6363 401.0028 408.8870 427.2411 438.3584 479.8489 485.3495 493.5728 523.4131 528.4881 565.5032 583.1343 600.5851 601.4740 609.5463 612.1881 637.6754 645.6127 659.1574 666.4660 677.7572 681.9691 699.7160 704.5789 707.0718 726.6937 768.0291 771.2731 779.7142 829.4158 832.3010 854.2211 854.7737 870.4473 892.7419 917.8593 920.5127 953.7431 961.9111 970.0694 977.3418 989.2422 992.1259 999.0247 1007.8820 1014.6199 1018.2043 1026.3021 1031.2692 1042.4501 1053.8619 1059.3977 1083.9104 1102.0137 1117.7371 1144.3879 1154.4992 1174.3084 1179.2271 1185.5297 1187.8927 1190.6415 1197.1058 1215.3809 1223.6013 1237.0645 1240.6191 1248.4316 1255.5809 1271.0553 1273.3827 1297.9144 1302.2835 1309.0315 1316.2582 1322.4726 1331.3650 1331.7356 1357.0734 1360.4433 1382.7582 1388.3566 1439.1758 1440.7306 1444.3990 1458.4544 1459.1568 1471.5695 1475.5665 1477.9481 1481.0010 1503.9644 1579.4761 1591.1701 1609.0389 1629.2999 1634.7226 1662.5106 1662.7358 2695.7638 2866.7610 2976.6442 3002.2313 3006.5973 3013.3282 3020.1656 3021.7579 3044.0958 3071.6707 3079.2713 3089.6041 3108.3395 3119.4616 3125.5126 3137.2768 3137.9671 3149.8885 3166.8820 3385.7804 3445.3056 3469.7684 3518.8080 3537.6915 3574.1805 6.4039 5.4833 5.4431 5.9370 6.2659 6.0359 6.0758 5.7767 7.3504 6.4835 6.6738 8.3370 6.8712 6.7870 6.9883 4.8377 6.0266 5.7282 5.1589 4.7467 5.2581 3.3733 3.5029 2.0249 1.5947 4.6298 3.7282 4.1040 5.0326 2.9187 4.9708 4.3470 3.6128 2.8400 3.3309 4.2680 3.9898 4.2659 3.2747 3.3183 3.3060 4.1644 3.8334 5.2244 1.4685 4.8632 5.8831 1.9090 4.3705 3.0959 1.5662 1.4267 1.5022 2.0383 3.8868 1.7839 1.8734 2.7467 3.6153 1.9180 3.8163 4.4024 4.3542 3.6708 1.2595 2.3338 2.1270 1.6696 2.6181 2.1366 1.7610 3.7857 1.3940 5.9938 2.4396 1.3247 1.5216 2.3359 2.2818 2.1890 3.0441 2.6101 2.7233 2.8507 1.6179 1.6305 1.6214 1.4926 1.2062 1.0715 1.6380 1.1957 1.8164 1.1228 1.6248 1.7853 1.6197 1.4749 1.6478 1.5378 1.7913 1.7998 1.3187 1.5170 1.1628 1.2368 1.2586 1.2907 1.4161 1.3899 1.4732 1.2479 7.6072 1.7401 2.0353 1.1055 1.1284 1.1145 1.1196 2.0506 1.2403 1.5440 2.2553 1.7150 6.9420 6.0025 6.0543 6.0417 1.0967 4.2737 4.4893 1.0702 1.0787 1.0818 1.0622 1.0615 1.0635 1.0696 1.0725 1.0636 1.1011 1.1074 1.1002 1.1048 1.0877 1.0869 1.1015 1.0909 1.0958 1.1014 1.0680 1.0454 1.0779 1.0640 1.0765 1.0972 0.0001 0.0011 0.0021 0.0040 0.0051 0.0059 0.0085 0.0100 0.0155 0.0213 0.0266 0.0449 0.0406 0.0469 0.0578 0.0436 0.0849 0.0896 0.0977 0.1202 0.1407 0.1050 0.1343 0.0810 0.0652 0.2171 0.1854 0.2136 0.2776 0.1763 0.3237 0.2904 0.2723 0.2691 0.3281 0.4590 0.4517 0.5787 0.4545 0.4763 0.5336 0.6853 0.7223 1.0467 0.3121 1.0366 1.2879 0.4215 1.0471 0.7603 0.4009 0.3734 0.4066 0.5585 1.1212 0.5218 0.5518 0.8546 1.2565 0.6722 1.3670 1.7844 1.7771 1.5782 0.5422 1.0418 0.9988 0.8287 1.3071 1.1451 0.9600 2.0990 0.7845 3.4559 1.4148 0.7790 0.9107 1.4168 1.3938 1.3584 1.9075 1.6711 1.7820 1.8851 1.1199 1.1667 1.1935 1.1517 0.9472 0.8706 1.3421 0.9901 1.5101 0.9378 1.3719 1.5538 1.4288 1.3298 1.4943 1.4122 1.6638 1.7132 1.2598 1.5057 1.1619 1.2487 1.2847 1.3300 1.4789 1.4524 1.5985 1.3607 8.5697 1.9762 2.4837 1.3519 1.3870 1.3968 1.4045 2.6164 1.5911 1.9871 2.9145 2.2856 10.2037 8.9539 9.2353 9.4496 1.7268 6.9595 7.3127 4.5821 5.2230 5.6472 5.6408 5.6535 5.6896 5.7482 5.7700 5.8067 6.1211 6.1866 6.1877 6.2891 6.2361 6.2559 6.3875 6.3288 6.4060 6.5083 7.2136 7.3115 7.6460 7.7623 7.9378 8.2580 0.1866 0.2845 0.2759 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