Gaussian 09 GINC-KIMIK2073 CBGUSER 000173755 EM64L-G09RevD.01 23-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 348.2689999999997 0 1 AuxInfo=1/0/N:20,15,16,28,25,26,27,21,22,23,24,18,19,14,6,7,11,8,9,10,17,12,13,5,3,4,1,2/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:58O1O1NNCCCCCC3CC3C3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s1s5;s3;s4;s2s4;s11;s10;s13;s14;s12;s12;s16;s18;s19;s17;s17;s21s22;s23;s24;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17536.inp" -scrdir="/scratch/" chk=000173755.chk nprocshared=4 mem=3800MB #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 000173755 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 16 16 14 14 12 12 12 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 R55 R56 R57 R58 R59 R60 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 10 13 8 9 11 5 12 13 6 7 10 8 29 30 9 31 32 33 34 35 36 15 14 37 38 18 19 16 17 39 40 41 42 43 20 44 45 23 24 21 46 22 47 48 49 50 25 51 25 52 26 53 27 54 55 28 56 28 57 58 1.2299 1.2337 1.4685 1.4685 1.4629 1.4444 1.4611 1.4267 1.5318 1.5317 1.504 1.5317 1.0955 1.0994 1.5316 1.0984 1.0945 1.0971 1.0977 1.0961 1.0931 1.5048 1.5291 1.0986 1.0981 1.3633 1.3632 1.526 1.508 1.0945 1.0982 1.0912 1.0819 1.0959 1.5212 1.0943 1.0941 1.3867 1.3868 1.3948 1.0807 1.3949 1.0849 1.0945 1.095 1.095 1.3949 1.0862 1.395 1.0861 1.3949 1.0863 1.3949 1.0862 1.086 1.3947 1.086 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 8 8 9 5 5 12 4 4 4 6 6 7 5 5 5 8 8 29 5 5 5 9 9 31 3 3 3 6 6 33 3 3 3 7 7 35 1 1 5 3 3 3 14 14 37 4 4 18 2 2 4 11 11 11 17 17 39 10 10 10 41 41 42 13 13 13 20 20 44 14 14 23 12 12 21 12 12 22 16 16 16 48 48 49 18 18 25 19 19 25 17 17 26 17 17 27 21 21 22 23 23 28 24 24 28 26 26 27 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 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 9 11 11 12 13 13 6 7 10 7 10 10 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 5 15 15 14 37 38 37 38 38 18 19 19 4 16 16 17 39 40 39 40 40 41 42 43 42 43 43 20 44 45 44 45 45 23 24 24 21 46 46 22 47 47 48 49 50 49 50 50 25 51 51 25 52 52 26 53 53 27 54 54 22 55 55 28 56 56 28 57 57 27 58 58 111.0296 110.4509 110.4428 118.4743 123.0504 118.4753 110.8191 110.8303 102.0283 110.7605 111.0617 111.0568 112.2661 112.9222 109.2281 107.9477 108.534 105.6537 112.2666 110.3262 115.0859 104.5375 108.1415 105.7668 111.1922 109.6709 110.9636 107.8268 110.0066 107.0418 111.1957 110.7665 111.8176 110.9289 104.7088 107.2083 121.6431 121.6353 116.7215 110.9885 111.009 109.3167 110.2856 108.4787 106.628 117.6013 117.6188 124.7799 125.7622 119.2179 114.9908 111.5264 112.8856 110.3783 106.3021 109.5655 105.9439 110.9708 113.6183 107.9131 110.6221 106.9895 106.3657 112.805 109.3973 109.5441 107.938 107.7184 109.372 119.4108 119.4138 121.1754 117.6148 123.4661 118.781 117.6028 122.3881 120.009 110.3507 111.0494 111.0736 108.1831 108.1422 107.9288 119.9997 120.0099 119.9834 120.0081 119.9942 119.9977 119.4155 121.1777 119.4066 119.4049 121.1361 119.4588 119.9947 119.9979 120.007 119.9973 120.0034 119.9993 119.9996 120.0028 119.9976 120.0072 120.002 119.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 12 12 12 13 13 13 5 5 13 13 5 5 12 12 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 6 6 7 7 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 1 5 5 5 3 3 3 37 37 37 38 38 38 4 4 19 19 4 4 18 18 2 2 2 4 4 4 11 11 39 39 40 40 13 13 13 44 44 44 45 45 45 14 14 24 24 14 14 23 23 12 12 46 46 12 12 47 47 18 18 51 51 19 19 52 52 17 17 53 53 17 17 54 54 23 23 56 56 24 24 57 57 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 6 33 34 6 33 34 7 35 36 7 35 36 14 37 38 14 37 38 6 7 10 6 7 10 18 19 18 19 2 16 2 16 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 1 15 1 15 1 15 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 41 42 43 41 42 43 17 39 40 17 39 40 17 39 40 21 46 21 46 22 47 22 47 20 44 45 20 44 45 23 24 23 24 23 24 48 49 50 48 49 50 48 49 50 26 53 26 53 27 54 27 54 25 51 25 51 25 52 25 52 22 55 22 55 21 55 21 55 28 56 28 56 28 57 28 57 27 58 27 58 26 58 26 58 59.8349 178.9979 -62.9511 -177.2952 -58.1321 59.9188 -59.8341 64.0004 -176.4869 177.2913 -58.8742 60.6385 174.8724 -62.0952 55.2555 -61.9161 61.1163 178.467 -121.6924 1.7031 120.005 58.3036 -178.3009 -59.999 -89.9985 89.9628 90.0054 -90.0333 0.0048 -178.0073 -179.9993 1.9887 172.4919 -65.1868 52.0557 49.0563 171.3776 -71.38 -74.8428 47.4785 164.721 -172.483 -56.3201 63.2414 -49.0538 67.1091 -173.3294 74.8481 -168.989 -49.4274 91.9728 -88.139 -26.1568 153.7314 -149.8869 30.0013 -54.7553 -175.0153 68.5799 -179.8558 59.8841 -56.5206 66.0817 -54.1783 -170.583 54.7508 -68.9913 175.6763 -64.8495 171.4084 56.076 -177.2055 59.0524 -56.28 104.0504 -130.5507 -12.8704 -75.8379 49.561 167.2414 -179.0775 61.3165 -57.0349 57.4741 -62.1319 179.5168 -58.961 -178.567 63.0816 179.9859 -4.3466 0.0276 175.6952 -179.9792 0.0531 -0.021 -179.9886 2.4702 -117.6792 122.443 -179.3781 60.4725 -59.4052 -89.9743 89.9993 33.456 -146.5704 147.5154 -32.511 179.6746 59.7159 -60.4022 -59.3411 -179.2998 60.582 58.6566 -61.3021 178.5797 179.9898 0.1579 0.0167 -179.8152 -179.9904 -0.0935 -0.0173 179.8796 -0.0229 179.0156 -175.8997 3.1388 0.0097 -179.937 179.9782 0.0315 0.0135 179.7787 -179.0253 0.7399 -0.0067 -179.7719 179.9399 0.1747 -0.0083 -179.9588 179.8266 -0.1238 0.0095 179.9678 -179.8892 0.0692 0.0008 -179.9761 179.9513 -0.0256 -0.0014 179.9755 -179.9597 0.0172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 348 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 58 58 58 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= 132006 LenC2= 21065 LenP2D= 63889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 8.22D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00180 0.00392 0.00451 0.00589 0.00611 0.00643 0.00740 0.00844 0.01063 0.01130 0.01351 0.01418 0.01603 0.01997 0.02070 0.02122 0.02154 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02161 0.02178 0.02206 0.02215 0.02238 0.02243 0.02296 0.02352 0.02450 0.02538 0.03121 0.03804 0.03973 0.04116 0.04208 0.04263 0.04347 0.04467 0.04959 0.05088 0.05323 0.05526 0.05578 0.05633 0.05658 0.05686 0.05867 0.05944 0.06746 0.07048 0.07352 0.07666 0.08194 0.08457 0.08606 0.08928 0.09088 0.09247 0.09342 0.09436 0.09453 0.09656 0.12483 0.12685 0.12742 0.12916 0.13830 0.15649 0.15808 0.15906 0.15956 0.15982 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16022 0.16052 0.16223 0.16285 0.16704 0.19089 0.20519 0.21545 0.21895 0.21956 0.21999 0.21999 0.22005 0.22564 0.22983 0.23420 0.24768 0.24933 0.25036 0.25392 0.26295 0.27150 0.27809 0.28468 0.28569 0.28979 0.29444 0.29644 0.29856 0.30359 0.31078 0.32101 0.32608 0.33374 0.33436 0.33810 0.33871 0.33895 0.33924 0.33938 0.34044 0.34079 0.34192 0.34225 0.34247 0.34254 0.34283 0.34327 0.34337 0.34415 0.34500 0.34553 0.34783 0.35099 0.35232 0.35253 0.35265 0.35269 0.35275 0.35276 0.35276 0.35373 0.35489 0.35726 0.35962 0.36102 0.38014 0.38910 0.41745 0.42310 0.42459 0.42676 0.43021 0.43748 0.46454 0.46480 0.46660 0.46696 0.47650 0.48892 0.50596 0.52593 0.86868 0.90101 RFO step: Lambda=-4.03292122D-08. 1 2 0.00089853 0.00000038 0.00000015 0.00000004 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 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.37864 2.40598 2.81780 2.80433 2.80293 2.87047 2.74262 2.64092 2.94285 2.94597 2.95992 2.91660 2.08671 2.09189 2.91314 2.08747 2.09097 2.09148 2.10140 2.11548 2.08726 2.88774 2.93552 2.11661 2.09116 2.67730 2.67739 2.89439 2.87435 2.09077 2.08909 2.09072 2.08165 2.08266 2.91009 2.09557 2.09002 2.68229 2.68166 2.66847 2.07031 2.67026 2.06988 2.08752 2.08613 2.08319 2.67369 2.07019 2.67207 2.07013 2.67051 2.07410 2.67090 2.07388 2.07001 2.67273 2.07143 2.67265 2.07145 2.07091 1.92179 1.94635 1.97001 2.10969 2.04336 2.11572 1.90424 1.92449 1.90375 1.90264 1.95642 1.87224 1.99694 1.90120 1.87128 1.90713 1.88487 1.90024 1.95072 1.90114 1.93203 1.87535 1.92185 1.88040 1.94335 1.88301 1.94728 1.89421 1.90611 1.88824 1.92480 1.94414 1.90312 1.93229 1.88534 1.87223 2.10424 2.09971 2.06547 1.97185 1.95516 1.87977 1.90494 1.88775 1.85962 2.09352 2.10203 2.08759 2.09305 2.12905 2.06098 1.94510 1.91307 1.87965 1.91467 1.93732 1.87229 1.90218 1.97694 1.89044 1.90598 1.87866 1.90716 1.95732 1.88839 1.91688 1.91917 1.93769 1.84014 2.10907 2.10841 2.06503 2.09785 2.08106 2.10427 2.09615 2.08511 2.10192 1.92446 1.93963 1.93293 1.89287 1.90140 1.87110 2.09667 2.09057 2.09594 2.09793 2.08938 2.09587 2.11143 2.08258 2.08916 2.11124 2.08133 2.09061 2.09017 2.09654 2.09647 2.09644 2.09292 2.09382 2.09661 2.09266 2.09391 2.08563 2.09872 2.09884 1.02327 3.10006 -1.11133 -3.05893 -0.98213 1.08966 -1.10215 1.05067 3.11359 2.99346 -1.13689 0.92603 2.83062 -1.29247 0.74691 -1.27836 0.88174 2.92112 -1.60432 0.48479 2.53647 1.35780 -2.83627 -0.78459 -1.59441 1.55764 1.73413 -1.39700 0.12929 -3.02773 3.09075 -0.06627 2.92278 -1.22052 0.83316 0.82021 2.96009 -1.26941 -1.24987 0.89001 2.94369 -2.97075 -0.90126 1.16322 -0.88067 1.18882 -3.02989 1.24138 -2.97231 -0.90784 2.48179 -0.83680 0.37097 -2.94761 -1.71699 1.24760 -0.90435 -2.97444 1.25384 -3.04101 1.17208 -0.88282 1.17766 -0.89244 -2.94734 1.04715 -1.11256 3.12544 -1.03762 3.08586 1.04068 -3.08105 1.04242 -1.00276 1.07925 -3.07849 -0.95992 -1.88582 0.23962 2.35819 -3.07394 1.08634 -0.94515 1.02175 -1.10115 -3.13264 -0.99484 -3.11774 1.13395 -3.13515 0.00359 -0.00393 3.13481 3.13490 -0.00423 0.00373 -3.13540 0.25791 -1.86179 2.42124 -2.86792 1.29557 -0.70459 -1.50243 1.59881 0.61954 -2.56240 2.68566 -0.49628 -3.06428 1.11938 -0.95843 -0.96234 -3.06187 1.14351 1.06724 -1.03229 -3.11010 3.10323 -0.04481 0.00101 3.13616 -3.10349 0.04366 -0.00125 -3.13729 0.00141 3.14079 -3.13729 0.00209 -0.00101 3.14055 3.13810 -0.00353 0.00133 3.14109 -3.13804 0.00172 -0.00153 -3.14129 3.14010 0.00034 -0.00087 3.13836 -3.13599 0.00323 0.00135 -3.13652 3.13737 -0.00050 0.00093 3.13913 -3.13829 -0.00009 -0.00117 -3.13937 3.13669 -0.00150 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00006 0.00002 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00002 0.00000 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0.00002 -0.00003 0.00001 -0.00001 0.00005 -0.00004 0.00004 -0.00004 0.00000 -0.00001 0.00005 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00008 -0.00007 -0.00014 -0.00019 -0.00017 -0.00025 0.00016 0.00023 0.00022 0.00030 0.00037 0.00036 0.00012 0.00014 0.00014 0.00005 0.00007 0.00007 0.00010 -0.00003 0.00003 -0.00023 -0.00035 -0.00029 0.00061 0.00073 0.00095 0.00107 -0.00044 -0.00057 -0.00075 -0.00089 0.00040 0.00046 0.00051 0.00037 0.00043 0.00048 0.00033 0.00039 0.00043 -0.00024 -0.00040 -0.00032 -0.00029 -0.00044 -0.00037 -0.00019 -0.00035 -0.00027 -0.00008 -0.00008 -0.00007 -0.00006 0.00001 0.00001 -0.00020 -0.00015 -0.00021 -0.00022 -0.00017 -0.00023 -0.00031 -0.00026 -0.00032 0.00008 0.00003 0.00005 0.00016 0.00011 0.00013 0.00019 0.00015 0.00016 0.00074 0.00069 0.00081 0.00075 0.00069 0.00082 0.00061 0.00065 0.00061 0.00059 0.00063 0.00059 0.00059 0.00063 0.00059 0.00009 0.00000 -0.00002 -0.00011 -0.00014 -0.00018 -0.00003 -0.00007 0.00082 0.00088 0.00082 0.00095 0.00102 0.00096 -0.00098 -0.00102 -0.00095 -0.00099 -0.00096 -0.00100 -0.00011 -0.00013 -0.00013 -0.00008 -0.00010 -0.00011 -0.00011 -0.00013 -0.00013 -0.00006 -0.00006 -0.00002 -0.00002 0.00005 0.00008 0.00001 0.00004 0.00006 0.00003 0.00015 0.00012 0.00004 0.00004 0.00009 0.00009 -0.00004 -0.00006 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00002 -0.00004 2.37857 2.40597 2.81788 2.80435 2.80297 2.87062 2.74264 2.64100 2.94295 2.94588 2.95988 2.91654 2.08671 2.09189 2.91321 2.08750 2.09094 2.09150 2.10139 2.11546 2.08726 2.88776 2.93552 2.11662 2.09115 2.67727 2.67746 2.89438 2.87440 2.09077 2.08910 2.09076 2.08163 2.08267 2.91011 2.09556 2.09003 2.68227 2.68169 2.66850 2.07030 2.67024 2.06989 2.08752 2.08614 2.08321 2.67369 2.07020 2.67210 2.07013 2.67053 2.07410 2.67091 2.07388 2.07001 2.67273 2.07144 2.67267 2.07146 2.07091 1.92182 1.94625 1.96997 2.10971 2.04330 2.11571 1.90422 1.92460 1.90364 1.90249 1.95654 1.87229 1.99691 1.90120 1.87123 1.90719 1.88483 1.90031 1.95071 1.90114 1.93211 1.87523 1.92187 1.88042 1.94331 1.88296 1.94724 1.89426 1.90619 1.88822 1.92481 1.94415 1.90312 1.93234 1.88529 1.87221 2.10423 2.09980 2.06538 1.97191 1.95515 1.87975 1.90494 1.88771 1.85963 2.09348 2.10209 2.08756 2.09305 2.12901 2.06101 1.94507 1.91313 1.87965 1.91462 1.93734 1.87230 1.90217 1.97695 1.89050 1.90593 1.87858 1.90721 1.95729 1.88846 1.91689 1.91909 1.93770 1.84014 2.10909 2.10838 2.06504 2.09784 2.08111 2.10423 2.09619 2.08507 2.10193 1.92445 1.93968 1.93293 1.89286 1.90138 1.87108 2.09671 2.09057 2.09591 2.09792 2.08938 2.09589 2.11142 2.08259 2.08916 2.11123 2.08134 2.09060 2.09015 2.09651 2.09652 2.09644 2.09293 2.09381 2.09661 2.09266 2.09391 2.08563 2.09870 2.09885 1.02319 3.10000 -1.11147 -3.05912 -0.98230 1.08941 -1.10199 1.05091 3.11381 2.99377 -1.13652 0.92639 2.83074 -1.29232 0.74706 -1.27831 0.88182 2.92120 -1.60423 0.48476 2.53650 1.35758 -2.83663 -0.78489 -1.59380 1.55837 1.73508 -1.39593 0.12886 -3.02830 3.09000 -0.06716 2.92318 -1.22006 0.83367 0.82058 2.96053 -1.26893 -1.24954 0.89040 2.94413 -2.97099 -0.90165 1.16290 -0.88096 1.18837 -3.03026 1.24119 -2.97266 -0.90811 2.48170 -0.83688 0.37091 -2.94768 -1.71699 1.24761 -0.90454 -2.97459 1.25363 -3.04123 1.17191 -0.88305 1.17734 -0.89270 -2.94766 1.04723 -1.11252 3.12550 -1.03746 3.08597 1.04081 -3.08087 1.04257 -1.00260 1.08000 -3.07781 -0.95911 -1.88507 0.24031 2.35901 -3.07333 1.08699 -0.94453 1.02234 -1.10052 -3.13205 -0.99425 -3.11711 1.13455 -3.13507 0.00359 -0.00396 3.13470 3.13476 -0.00442 0.00371 -3.13547 0.25872 -1.86091 2.42206 -2.86697 1.29658 -0.70363 -1.50340 1.59780 0.61859 -2.56339 2.68470 -0.49728 -3.06438 1.11925 -0.95856 -0.96242 -3.06197 1.14340 1.06713 -1.03242 -3.11023 3.10317 -0.04487 0.00098 3.13614 -3.10343 0.04373 -0.00123 -3.13725 0.00147 3.14082 -3.13715 0.00220 -0.00097 3.14059 3.13819 -0.00344 0.00129 3.14103 -3.13805 0.00169 -0.00154 -3.14128 3.14009 0.00035 -0.00086 3.13836 -3.13598 0.00324 0.00136 -3.13651 3.13735 -0.00053 0.00094 3.13916 -3.13828 -0.00006 -0.00119 -3.13941 3.13668 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.004907 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.976796e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 10 13 8 9 11 5 12 13 6 7 10 8 29 30 9 31 32 33 34 35 36 15 14 37 38 18 19 16 17 39 40 41 42 43 20 44 45 23 24 21 46 22 47 48 49 50 25 51 25 52 26 53 27 54 55 28 56 28 57 58 1.2587 1.2732 1.4911 1.484 1.4832 1.519 1.4513 1.3975 1.5573 1.5589 1.5663 1.5434 1.1042 1.107 1.5416 1.1046 1.1065 1.1068 1.112 1.1195 1.1045 1.5281 1.5534 1.1201 1.1066 1.4168 1.4168 1.5316 1.521 1.1064 1.1055 1.1064 1.1016 1.1021 1.54 1.1089 1.106 1.4194 1.4191 1.4121 1.0956 1.413 1.0953 1.1047 1.1039 1.1024 1.4149 1.0955 1.414 1.0955 1.4132 1.0976 1.4134 1.0974 1.0954 1.4143 1.0962 1.4143 1.0962 1.0959 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 8 8 9 5 5 12 4 4 4 6 6 7 5 5 5 8 8 29 5 5 5 9 9 31 3 3 3 6 6 33 3 3 3 7 7 35 1 1 5 3 3 3 14 14 37 4 4 18 2 2 4 11 11 11 17 17 39 10 10 10 41 41 42 13 13 13 20 20 44 14 14 23 12 12 21 12 12 22 16 16 16 48 48 49 18 18 25 19 19 25 17 17 26 17 17 27 21 21 22 23 23 28 24 24 28 26 26 27 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 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 9 11 11 12 13 13 6 7 10 7 10 10 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 5 15 15 14 37 38 37 38 38 18 19 19 4 16 16 17 39 40 39 40 40 41 42 43 42 43 43 20 44 45 44 45 45 23 24 24 21 46 46 22 47 47 48 49 50 49 50 50 25 51 51 25 52 52 26 53 53 27 54 54 22 55 55 28 56 56 28 57 57 27 58 58 110.1103 111.5175 112.8734 120.8764 117.076 121.2216 109.1048 110.2653 109.0769 109.0132 112.0944 107.2712 114.416 108.9309 107.2167 109.2704 107.995 108.8756 111.768 108.9271 110.697 107.4498 110.1138 107.7389 111.3456 107.8886 111.5709 108.5301 109.2119 108.1879 110.2831 111.3913 109.0407 110.7122 108.0221 107.2707 120.5638 120.3043 118.3429 112.979 112.0223 107.7031 109.1451 108.1599 106.5482 119.9497 120.4377 119.6099 119.9228 121.9857 118.0854 111.4457 109.6106 107.6962 109.7027 111.0004 107.2741 108.9868 113.2702 108.3141 109.2045 107.6392 109.2719 112.1463 108.1965 109.8291 109.9603 111.0216 105.432 120.8408 120.8029 118.3172 120.1979 119.2361 120.5658 120.1005 119.468 120.4313 110.2632 111.1328 110.7485 108.4533 108.9422 107.2062 120.1305 119.7806 120.0887 120.2027 119.7129 120.0844 120.976 119.3229 119.7001 120.965 119.2512 119.7829 119.758 120.1229 120.1191 120.117 119.9155 119.9673 120.127 119.9005 119.9722 119.4976 120.2476 120.2545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 12 12 12 13 13 13 5 5 13 13 5 5 12 12 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 6 6 7 7 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 1 5 5 5 3 3 3 37 37 37 38 38 38 4 4 19 19 4 4 18 18 2 2 2 4 4 4 11 11 39 39 40 40 13 13 13 44 44 44 45 45 45 14 14 24 24 14 14 23 23 12 12 46 46 12 12 47 47 18 18 51 51 19 19 52 52 17 17 53 53 17 17 54 54 23 23 56 56 24 24 57 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 6 33 34 6 33 34 7 35 36 7 35 36 14 37 38 14 37 38 6 7 10 6 7 10 18 19 18 19 2 16 2 16 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 1 15 1 15 1 15 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 41 42 43 41 42 43 17 39 40 17 39 40 17 39 40 21 46 21 46 22 47 22 47 20 44 45 20 44 45 23 24 23 24 23 24 48 49 50 48 49 50 48 49 50 26 53 26 53 27 54 27 54 25 51 25 51 25 52 25 52 22 55 22 55 21 55 21 55 28 56 28 56 28 57 28 57 27 58 27 58 26 58 26 58.629 177.6206 -63.6746 -175.2635 -56.2719 62.4329 -63.1488 60.1991 178.3956 171.5129 -65.1392 53.0573 162.1825 -74.0529 42.7949 -73.2444 50.5201 167.3679 -91.9209 27.7763 145.3291 77.7963 -162.5066 -44.9538 -91.353 89.2464 99.3584 -80.0422 7.4078 -173.4762 177.0872 -3.7968 167.4631 -69.9306 47.7367 46.9945 169.6008 -72.7318 -71.6124 50.9939 168.6613 -170.2114 -51.6383 66.6474 -50.4589 68.1143 -173.6001 71.1259 -170.3009 -52.0153 142.1959 -47.9452 21.2552 -168.8859 -98.3764 71.4825 -51.8153 -170.423 71.8398 -174.2371 67.1551 -50.5821 67.4747 -51.133 -168.8702 59.9973 -63.7448 179.0748 -59.4511 176.8068 59.6263 -176.5313 59.7265 -57.4539 61.8367 -176.3847 -54.9993 -108.0494 13.7292 135.1145 -176.124 62.2427 -54.1529 58.5419 -63.0914 -179.487 -57.0003 -178.6336 64.9708 -179.631 0.2056 -0.2254 179.6111 179.6165 -0.2425 0.2138 -179.6451 14.7769 -106.6727 138.7267 -164.3198 74.2305 -40.3701 -86.0827 91.6053 35.4971 -146.8149 153.877 -28.4349 -175.5701 64.1357 -54.9138 -55.1382 -175.4323 65.5181 61.1481 -59.1461 -178.1956 177.8019 -2.5673 0.0576 179.6884 -177.8166 2.5013 -0.0715 -179.7536 0.0808 179.9538 -179.7535 0.1195 -0.058 179.94 179.7997 -0.2024 0.0761 179.9711 -179.7965 0.0985 -0.0875 -179.9825 179.9145 0.0196 -0.0496 179.8146 -179.679 0.1851 0.0774 -179.7093 179.7578 -0.0288 0.0535 179.8588 -179.8106 -0.0053 -0.0672 -179.8725 179.7193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 348.2689999999997 AuxInfo=1/0/N:20,15,16,28,25,26,27,21,22,23,24,18,19,14,6,7,11,8,9,10,17,12,13,5,3,4,1,2/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:58O1O1NNCCCCCC3CC3C3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s1s5;s3;s4;s2s4;s11;s10;s13;s14;s12;s12;s16;s18;s19;s17;s17;s21s22;s23;s24;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3576529 0.0757990 0.0699101 -9.97367 -9.95270 -9.94573 -9.92177 -9.92161 -9.92042 -9.91865 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-0.02867 0.03562 -0.00197 0.01281 0.00894 0.03459 -0.02940 -0.04429 0.06896 -0.00501 -0.05708 0.07670 -0.03645 -0.00107 -0.00077 -0.00001 0.00041 -0.00188 0.00044 0.00002 0.00150 0.00001 -0.00002 0.00006 -0.00012 0.00108 -0.00005 0.00047 0.00042 -0.00872 0.04266 -0.01029 0.01134 -0.01170 0.00755 -0.01882 -0.00692 0.01079 0.01434 -0.00179 -0.00515 -0.00790 0.01160 0.01008 -0.04944 0.00708 0.00540 -0.00876 -0.00748 0.00069 -0.00395 0.00194 -0.00001 -0.00062 0.00405 0.01338 -0.01556 0.00279 -0.01504 -0.00315 0.02390 -0.00416 0.01248 0.00700 0.01285 -0.01407 -0.00571 0.00458 -0.03982 0.05273 0.01588 -0.05940 0.01430 0.04106 0.03114 -0.07060 -0.09878 -0.05743 0.02871 0.01530 -0.01774 -0.04493 0.02540 -0.00857 0.01897 0.02878 -0.01351 -0.01747 -0.03508 0.02578 0.05027 -0.00888 0.01078 -0.03203 -0.03320 -0.00339 0.01510 0.01591 -0.00167 -0.00327 -0.01031 -0.00994 -0.03431 0.02481 -0.02105 -0.02499 -0.12040 0.00150 0.01941 0.03514 -0.04454 0.00378 -0.04359 0.02168 -0.00311 -0.00328 -0.00200 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0.01040 0.00191 0.00019 0.00564 -0.00004 -0.00460 0.00383 -0.00227 0.00236 -0.00357 -0.00078 0.00034 0.00120 0.00028 0.00178 0.00276 0.00094 -0.00120 0.01162 0.00019 0.00018 -0.00005 0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00010 -0.00032 0.00000 -0.00073 0.00239 -0.00011 0.00210 0.00165 -0.00037 -0.00034 -0.00001 -0.00003 0.00107 -0.00006 -0.00001 0.00021 -0.00030 0.00000 0.00043 -0.00018 -0.00695 0.00007 0.00193 -0.00014 -0.00045 0.00084 0.00160 0.00022 -0.00165 -0.00549 0.00548 0.00191 0.00042 -0.00254 0.00595 0.00211 -0.00043 -0.00285 0.01002 0.00323 -0.00137 0.04092 0.05016 0.03308 0.00524 0.02533 0.00172 -0.00238 -0.00751 0.00921 0.02301 -0.02454 -0.01198 -0.00569 0.01120 -0.02656 -0.03069 -0.00118 -0.00629 -0.05498 -0.04035 0.11927 -0.00549 -0.04118 -0.05846 0.00629 -0.04510 0.02249 -0.02773 0.03285 -0.00010 0.00801 0.00932 0.03149 -0.02883 -0.04183 0.06632 -0.00448 -0.05487 0.07284 -0.03583 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0.07866 0.11913 0.13451 0.05012 0.23110 0.20796 0.23427 -0.00473 -0.25307 0.03996 -0.10883 -0.23748 -0.10405 0.96748 0.25585 0.04364 -1.93013 -3.22576 -0.60224 -0.15010 0.17337 -0.27403 -0.17175 -0.30294 0.14864 -0.09276 0.11460 0.03209 -0.06021 0.70210 -0.55069 0.30429 0.18022 -0.19236 0.02906 0.07022 0.09797 0.05599 -0.18858 0.04365 -0.04435 0.13267 -0.01304 -0.19596 0.25707 -0.18161 -0.67971 -0.27711 -0.09234 -0.00164 -0.28875 0.19788 0.43361 -0.33911 -0.30587 0.47728 -0.14309 0.31447 0.11490 -0.47547 -0.06342 -0.01532 0.38625 0.16359 -0.77381 -1.14076 -0.42932 -0.75659 -0.22312 -1.30480 -0.20244 0.04461 0.01050 0.05153 -0.11451 0.23100 -0.25134 -0.35689 0.53976 2.82457 1.90864 1.37576 -0.17664 0.08229 0.24442 -0.07683 0.66330 -0.12360 0.03260 -0.47851 -0.48315 0.26342 0.53311 0.36038 -1.75288 1.22882 -0.03144 0.32045 -0.10425 0.00574 0.01415 -0.01900 -0.09547 0.01600 -0.02205 0.04643 -0.10361 -0.01743 -0.00145 -0.04706 0.00060 0.03109 -0.02389 0.00787 -0.01042 0.01803 0.00246 -0.00953 -0.03163 -0.00516 -0.03521 -0.05104 -0.01449 0.00344 -0.02982 0.00122 -0.00246 -0.00056 0.00042 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 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 H 1S 2S 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 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.0479 -6.1069 -0.9975 6.1880 -160.3327 -182.1243 -153.4314 22.5552 2.9082 0.7273 4.9635 -16.8282 11.8647 22.5552 2.9082 0.7273 49.1233 -103.1772 0.6704 0.8416 -42.4515 -10.9921 7.1293 -10.5279 12.9147 -4.1849 -16070.2950 -2778.2367 -1306.6693 299.2492 137.4998 368.4554 7.2994 45.4401 -24.7394 -3503.6568 -2788.2757 -661.7348 -34.4275 23.7588 41.4500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2689999999997 AuxInfo=1/0/N:20,15,16,28,25,26,27,21,22,23,24,18,19,14,6,7,11,8,9,10,17,12,13,5,3,4,1,2/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:58O1O1NNCCCCCC3CC3C3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s1s5;s3;s4;s2s4;s11;s10;s13;s14;s12;s12;s16;s18;s19;s17;s17;s21s22;s23;s24;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3297020 0.0750444 0.0672084 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= 314 314 315 315 317 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 132006 LenC2= 20874 LenP2D= 62950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 8.40D-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= 313 315 316 317 317 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1190.25348717339 -1190.42869445482 -0.175207281427 -1190.46182614105 -0.033131686233 -1189.74918095212 0.712645188934 -1190.80575030069 -1.056569348573 -1190.84398355856 -0.038233257873 -1190.85396777953 -0.009984220972 -1190.85485659447 -0.000888814934 -1190.85494922598 -0.000092631515 -1190.85496332291 -0.000014096926 -1190.85505666108 -0.000093338175 -1190.85506762526 -0.000010964176 -1190.85506572697 0.000001898287 -1190.85506809987 -0.000002372897 -1190.85506814391 -0.000000044036 -1190.85506814424 -0.000000000333 -1190.85506814443 -0.000000000189 -1190.85506814438 0.000000000044 -1190.85506814 18 1.186784727442e+03 -7.996263032685e+03 3.006420513081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 498073600 MDV= 497836635 LenX= 497836635 LenY= 497720594 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. 1.88607861e-02 -2.40262219e+00 -3.92457126e-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 55 56 57 58 8 8 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 0.003623876 0.038821740 -0.001822146 0.014425831 0.035228438 0.004569548 0.002055735 -0.005763385 0.004036997 -0.043785770 -0.007520377 0.010218683 0.019702777 0.001542946 0.009548486 0.009759434 0.002121520 0.011731167 0.014351996 -0.006051352 0.009992374 -0.009624965 -0.004140433 0.005973837 -0.012519545 -0.004096337 0.004627191 0.013113970 -0.010696577 -0.022037825 0.000689697 -0.010256817 0.006540312 0.014315164 0.065415709 0.004175288 -0.009645247 -0.035079857 0.003317849 0.010913682 -0.005694755 -0.000902562 -0.009262065 0.016902248 -0.015584573 -0.004745997 -0.000333919 -0.001715817 -0.030480828 -0.006188760 0.004245941 -0.017606008 -0.021049604 -0.025651146 0.001029262 -0.025013060 0.025945075 -0.000907609 0.006473247 0.001221672 -0.005512654 -0.006947262 -0.012923404 0.001093076 -0.010011719 0.012652226 0.007294746 0.003683486 -0.013454945 0.009716280 0.000829762 0.012562047 -0.002990983 -0.013445726 -0.001355435 0.005084877 0.002665294 -0.011797499 0.007061011 0.000205574 0.011061804 0.013668412 0.001951602 -0.000758756 -0.006486622 0.003062843 -0.006197010 0.000158840 -0.006717484 0.002371398 -0.003493341 -0.000944849 0.004683292 -0.005528083 0.001639484 -0.003509895 0.004616167 0.000804298 0.004113490 0.001055014 0.010110686 -0.009801791 0.003471292 0.010169724 -0.013459857 0.007175085 -0.002961032 0.001022915 0.004902247 0.007736329 -0.011254187 0.000801996 0.002326559 0.005136797 -0.006349679 0.000201021 -0.005784461 -0.004429693 0.000104530 0.005456785 0.007098163 -0.005651980 -0.001266044 -0.003206784 -0.013220090 -0.000304885 -0.000291951 0.005052442 -0.003485095 0.001103905 -0.009916324 0.001485075 -0.000839546 -0.009959103 -0.003451637 0.001591485 0.007886395 -0.003803267 0.002283769 0.005404617 0.003315925 -0.006121291 -0.003915973 0.001139598 -0.000209848 0.004965819 -0.002736154 0.001424514 0.004356276 0.003303650 -0.002154242 -0.002749953 -0.005640356 0.000237689 -0.004141048 0.005109155 -0.005589396 -0.000793576 -0.004579636 -0.004796512 -0.001806343 0.005094705 -0.001731647 -0.006233905 -0.000386857 0.003400903 0.001083664 -0.006064892 0.004310025 -0.000256017 0.005542660 0.006779388 0.000811364 -0.000465805 0.065415709 0.011213476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1190.90686946272 -1190.90688057844 -0.000011115722 -1190.90688034644 0.000000231998 -1190.90688061768 -0.000000271235 -1190.90688063042 -0.000000012745 -1190.90688063226 -0.000000001841 -1190.90688063248 -0.000000000218 -1190.90688063244 0.000000000046 -1190.90688063 8 1.184742293879e+03 -7.902117448852e+03 2.960701476001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 498073600 MDV= 497836635 LenX= 497836635 LenY= 497720594 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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22.559552 22.587117 22.609928 22.612013 22.625810 22.639158 22.653007 22.657893 22.668402 22.671824 22.678188 22.685969 22.691758 22.718216 22.762673 22.782455 31.559322 31.582534 41.585240 41.596945 29.116649 29.116242 22.045024 22.048938 15.956993 15.956714 15.955747 15.959044 15.955709 15.955284 15.954599 15.956011 15.954548 15.957280 15.958098 15.955998 15.955716 15.957534 15.955368 15.956201 15.955738 15.956364 15.954155 15.955860 15.956197 15.955886 15.954521 15.957342 2.384713 2.639314 2.028692 1.700325 1.556948 1.478040 1.521856 1.453766 1.578389 1.601372 1.578462 1.478285 1.602576 1.513422 1.574581 1.522464 1.594640 1.401376 1.462775 1.506793 1.518600 1.430025 1.399444 1.405122 1.348413 1.368064 1.144727 1.166492 1.405798 1.314377 1.302107 1.303691 1.116684 1.211628 1.123163 1.164645 1.287950 1.206017 1.267653 1.252977 1.203873 1.236325 1.210459 1.211973 1.676486 1.413901 1.316341 1.279841 1.266417 1.359420 1.349308 1.449013 1.323280 1.228533 1.288804 1.357484 1.390518 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1.882246 2.299230 2.042411 2.207222 2.210375 2.114569 2.189948 2.234291 2.283324 2.116212 2.286616 1.958893 2.072099 1.925602 2.185433 1.984927 2.080397 1.961812 2.509082 2.674168 2.002168 1.962162 2.004230 1.943435 2.261886 2.184282 2.193267 2.116932 2.093759 2.068646 3.195133 2.020182 2.132888 2.244929 2.078484 2.219451 2.069802 2.942782 2.108227 2.052820 1.851788 2.057627 2.390532 2.789321 2.286635 2.615244 2.195078 2.330016 2.226950 2.563178 2.501439 2.529168 2.601234 2.670920 2.810657 2.720443 2.879594 2.816835 2.924047 2.800631 2.819775 2.927314 2.962169 2.889418 2.866768 2.907739 2.849918 2.977229 2.941254 2.842848 2.829724 3.002888 2.942224 3.053919 2.880569 3.038446 2.883631 2.834240 2.716280 2.675361 2.681525 2.628124 2.755544 2.846219 2.777398 2.681707 2.802400 2.705923 2.717863 2.564451 2.656073 2.915108 2.650934 2.766874 2.696681 2.706878 2.857793 2.775250 2.777875 2.871449 2.839428 3.014512 2.784059 2.826413 2.773258 2.772321 2.867629 2.908672 3.161654 2.940834 2.991335 3.488293 3.830136 4.046023 5.168396 5.283357 57.406326 57.407787 57.408359 57.412252 57.408543 57.405855 57.406858 57.404979 57.403352 57.402732 57.407467 57.406736 57.396958 57.389573 57.396360 57.395010 57.387003 57.398611 57.390593 57.383317 57.384738 57.390824 57.384885 57.381772 80.071716 80.071290 105.843730 105.840114 1.184742293879D+03 PT21415.800S 2017-09-23T11:40:55.000+02:00 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13251 0.85909 0.97819 0.86031 0.94072 1.08598 1.35418 0.32882 0.19705 0.41025 1.13247 0.85917 0.97219 0.85917 1.31094 1.05635 1.03078 0.40837 0.20587 0.37089 1.15938 0.83081 0.83253 0.75840 0.91734 1.03524 1.07364 0.04927 0.17181 0.19588 1.15917 0.83092 0.80627 0.79802 0.96736 0.94626 1.17491 0.11386 0.08650 0.45126 1.17428 0.81381 0.73550 0.49750 0.79046 0.90918 0.90735 -0.04480 -0.05923 -0.00348 1.17420 0.81407 0.72043 0.65930 0.87315 0.94820 0.87435 0.05936 0.20823 0.15304 1.17419 0.81398 0.71666 0.69496 0.87293 0.88845 0.94004 0.08370 0.17512 0.18468 1.17427 0.81412 0.72962 0.63592 0.87783 0.83241 0.94744 0.08989 0.10644 0.22395 1.17425 0.81408 0.72654 0.65338 0.88610 0.93595 0.84196 0.08590 0.16597 0.11986 1.17457 0.81368 0.79368 0.32049 0.67634 0.87554 0.93266 0.17438 0.03503 0.03808 1.17430 0.81409 0.73651 0.60774 0.80156 0.89897 0.95105 0.02913 0.10212 0.25550 1.17432 0.81374 0.76704 0.32495 0.83272 0.82131 0.95577 0.14798 -0.12815 -0.15592 1.17453 0.81406 0.78990 0.24302 0.88923 0.85594 0.74536 0.08380 0.05611 0.14960 1.17420 0.81409 0.72153 0.69556 0.87517 0.88716 0.94133 0.09395 0.14613 0.23300 1.17413 0.81415 0.72534 0.72106 0.93044 0.94560 0.89144 0.21429 0.24356 0.18176 1.17419 0.81407 0.72512 0.63478 0.86564 0.91570 0.92579 0.11425 0.13618 0.19415 1.17435 0.81388 0.75719 0.36177 0.91358 0.76567 0.92932 -0.16566 0.17766 -0.23573 1.17430 0.81391 0.75345 0.50425 0.79672 0.93305 0.93215 0.20990 0.09516 0.16227 1.17431 0.81393 0.75294 0.51492 0.79310 0.92555 0.93822 0.22592 0.06181 0.19404 1.17420 0.81432 0.72517 0.68604 0.89124 0.90095 0.93263 0.17228 0.14819 0.24434 1.17438 0.81409 0.75604 0.52281 0.77569 0.91839 0.93166 0.22630 0.00355 0.11339 1.17438 0.81409 0.75672 0.52056 0.77151 0.92296 0.92989 0.19980 0.04721 0.08203 1.17434 0.81399 0.75166 0.52867 0.92964 0.77781 0.93435 0.11050 0.24659 0.16775 1.17434 0.81401 0.75210 0.52816 0.92792 0.77691 0.93694 0.08074 0.24867 0.19201 1.17438 0.81413 0.75576 0.52867 0.77982 0.93904 0.90797 0.21461 0.14060 -0.01080 1.17438 0.81410 0.75612 0.50537 0.92569 0.76015 0.93839 0.00985 0.24002 0.11277 1.17438 0.81410 0.75604 0.50599 0.92918 0.75894 0.93569 0.04087 0.23458 0.08747 1.17437 0.81414 0.75470 0.51593 0.94096 0.77047 0.91647 0.14804 0.23914 -0.02577 0.50845 0.20773 0.51544 0.28063 0.51561 0.23098 0.51996 0.24497 0.52000 0.26087 0.51968 0.26481 0.52241 0.29204 0.52335 0.25723 0.52013 0.28024 0.51983 0.24364 0.52171 0.26187 0.51517 0.26019 0.51106 0.24364 0.51952 0.23893 0.50906 0.22768 0.51608 0.24193 0.51651 0.24490 0.52116 0.22016 0.51708 0.20508 0.51551 0.27538 0.51249 0.25705 0.51249 0.25783 0.52016 0.24112 0.51980 0.24033 0.52125 0.23788 0.52098 0.23426 0.51935 0.24219 0.52128 0.24970 0.52126 0.24930 0.52064 0.24732 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 55 56 57 58 O O N N C C C 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 H H H H H H H H H H -0.147095 -0.206198 -0.024314 -0.334535 0.279426 -0.484323 -0.544715 -0.431894 -0.403998 0.165567 -0.370975 0.446234 0.198445 -0.582117 -0.841772 -0.499853 0.507970 -0.375167 -0.394743 -0.689359 -0.236292 -0.219146 -0.435301 -0.431793 -0.244186 -0.236840 -0.237242 -0.248453 0.283822 0.203927 0.253406 0.235067 0.219130 0.215505 0.185547 0.219421 0.199626 0.236532 0.216421 0.224635 0.245294 0.241549 0.263263 0.241994 0.238594 0.258683 0.277833 0.209107 0.230455 0.229685 0.238718 0.239869 0.240875 0.244759 0.238457 0.229021 0.229439 0.232033 0.00000 -9.98255 -9.96436 -9.95762 -9.92868 -9.92830 -9.92793 -9.92781 -9.92751 -9.91661 -9.91304 -9.91063 -9.90968 -9.90419 -9.90408 -9.90159 -9.90154 -9.90042 -9.89895 -9.89893 -9.89283 -9.89008 -9.88842 -9.88394 -0.95601 -0.93713 -0.86868 -0.83533 -0.79075 -0.77200 -0.73667 -0.70585 -0.69993 -0.69783 -0.68905 -0.67845 -0.66807 -0.66315 -0.64180 -0.60307 -0.58677 -0.57507 -0.56925 -0.55637 -0.54493 -0.54017 -0.52287 -0.51295 -0.50109 -0.48242 -0.45846 -0.45440 -0.44849 -0.43833 -0.43491 -0.42295 -0.41784 -0.41292 -0.41132 -0.40435 -0.40103 -0.39576 -0.39416 -0.38852 -0.38258 -0.37463 -0.36868 -0.36418 -0.36150 -0.35395 -0.35073 -0.34773 -0.34436 -0.33776 -0.33689 -0.33570 -0.33126 -0.32501 -0.32089 -0.31598 -0.31182 -0.30623 -0.30446 -0.30038 -0.29852 -0.29580 -0.29300 -0.28481 -0.28239 -0.27510 -0.24888 -0.24815 -0.22051 -0.21961 -0.21260 -0.20810 -0.18717 -0.15739 -0.06582 -0.06067 -0.04695 -0.03270 -0.03115 -0.03030 0.05450 0.06441 0.07476 0.07955 0.08853 0.09004 0.09107 0.09949 0.10369 0.10683 0.10904 0.11408 0.11977 0.12316 0.12667 0.12874 0.13369 0.13556 0.13698 0.13919 0.14102 0.14225 0.14684 0.15166 0.15502 0.16090 0.16201 0.16313 0.16810 0.17004 0.17381 0.17750 0.18324 0.18422 0.18463 0.18643 0.18763 0.19182 0.19662 0.20016 0.20374 0.20980 0.21497 0.21614 0.22074 0.22573 0.23315 0.23505 0.23762 0.24356 0.25041 0.25419 0.25724 0.26442 0.26831 0.27050 0.27421 0.27827 0.28267 0.28795 0.29367 0.29618 0.30035 0.30987 0.31299 0.32251 0.32566 0.32675 0.32941 0.33577 0.33951 0.34155 0.34709 0.34853 0.35447 0.35636 0.36163 0.36508 0.36908 0.37282 0.37528 0.37846 0.38014 0.38824 0.39130 0.39589 0.40088 0.40801 0.41140 0.41370 0.41570 0.41870 0.42482 0.43141 0.43643 0.44127 0.44465 0.44828 0.45023 0.46028 0.46445 0.47028 0.48150 0.48449 0.48923 0.49710 0.50337 0.50807 0.51251 0.51608 0.53024 0.53778 0.55014 0.55395 0.56300 0.57220 0.57810 0.58188 0.59875 0.60399 0.61385 0.61711 0.62372 0.62676 0.63301 0.63431 0.64134 0.65325 0.66764 0.67923 0.68888 0.69532 0.71505 0.73333 0.74554 0.76382 0.78710 0.78939 0.80271 0.82715 0.83509 0.84401 0.85332 0.88463 0.89088 0.89383 0.90131 0.91017 0.91222 0.91775 0.91849 0.92577 0.93198 0.93533 0.94930 0.96287 0.96661 0.97868 0.98760 1.00238 1.02195 1.02711 1.03316 1.03947 1.05961 1.07113 1.07323 1.07922 1.08270 1.09742 1.10485 1.10957 1.12017 1.12852 1.13938 1.14190 1.15199 1.15579 1.16965 1.18716 1.19650 1.20529 1.21849 1.22858 1.24462 1.24804 1.25785 1.26758 1.28739 1.29830 1.32379 1.33036 1.34137 1.37996 1.39611 1.41403 1.44107 1.49398 1.50133 1.53223 1.58337 1.62647 1.76568 1.80457 22.30350 22.33440 22.43572 22.48486 22.52663 22.53613 22.54430 22.55849 22.55955 22.58712 22.60993 22.61201 22.62581 22.63916 22.65301 22.65789 22.66840 22.67182 22.67819 22.68597 22.69176 22.71822 22.76267 22.78245 31.55932 31.58253 41.58524 41.59694 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74004 -18.73825 -14.04107 -13.98129 -10.00174 -9.98255 -9.96436 -9.95762 -9.92868 -9.92830 -9.92793 -9.92781 -9.92751 -9.91661 -9.91304 -9.91063 -9.90968 -9.90419 -9.90408 -9.90159 -9.90154 -9.90042 -9.89895 -9.89893 -9.89283 -9.89008 -9.88842 -9.88394 -0.95601 -0.93713 -0.86868 -0.83533 -0.79075 -0.77200 -0.73667 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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 H 1S|2S|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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13251 0.85915 0.97353 0.87145 1.05322 1.07936 1.24301 0.31344 0.27065 0.40947 1.13252 0.85914 0.96989 0.88637 1.26866 1.04831 1.05909 0.41523 0.22767 0.39282 1.15942 0.83083 0.83160 0.76747 0.90870 1.11774 0.97802 0.06784 0.29455 0.10882 1.15921 0.83093 0.80950 0.79644 0.95751 0.94445 1.17061 0.14207 0.03946 0.45100 1.17446 0.81378 0.73120 0.55770 0.75896 0.87739 0.89058 -0.02547 -0.02818 0.00231 1.17427 0.81407 0.72161 0.66326 0.87282 0.93708 0.85810 0.06964 0.17828 0.15069 1.17425 0.81404 0.71990 0.68295 0.86781 0.88705 0.91797 0.07051 0.16778 0.18726 1.17432 0.81415 0.72876 0.65336 0.85771 0.86208 0.91301 0.08324 0.15622 0.17064 1.17430 0.81413 0.72626 0.66517 0.87175 0.94361 0.82239 0.07734 0.19974 0.09389 1.17474 0.81369 0.79503 0.37645 0.75106 0.81818 0.84179 0.09714 0.06766 0.08571 1.17437 0.81415 0.73458 0.62426 0.78766 0.88711 0.94521 0.02853 0.11855 0.22729 1.17437 0.81395 0.75854 0.38908 0.81763 0.81520 0.93637 0.21266 -0.09458 -0.19093 1.17457 0.81404 0.79258 0.27225 0.89225 0.84322 0.73671 0.05874 0.03399 0.15407 1.17426 0.81412 0.72148 0.69650 0.86312 0.88237 0.93294 0.08759 0.14905 0.26008 1.17420 0.81424 0.72692 0.70741 0.91007 0.94178 0.88362 0.19968 0.24993 0.17773 1.17423 0.81414 0.72284 0.65339 0.85064 0.91251 0.92173 0.10251 0.13989 0.19679 1.17443 0.81396 0.75618 0.40025 0.89937 0.76876 0.90297 -0.15029 0.15111 -0.21779 1.17440 0.81399 0.75478 0.53828 0.76794 0.91579 0.92733 0.22517 0.05081 0.18822 1.17440 0.81400 0.75505 0.53797 0.76813 0.92193 0.92149 0.23148 0.07366 0.15274 1.17423 0.81436 0.72404 0.69628 0.88435 0.89403 0.92953 0.16962 0.15704 0.23611 1.17442 0.81414 0.75615 0.53211 0.76241 0.91373 0.92782 0.23694 0.04117 0.05938 1.17442 0.81412 0.75605 0.53603 0.75932 0.90915 0.93536 0.22661 0.00877 0.10338 1.17440 0.81404 0.75147 0.55368 0.91525 0.77867 0.91639 0.07968 0.24048 0.18740 1.17440 0.81405 0.75198 0.55063 0.91644 0.78203 0.91137 0.09294 0.25425 0.16755 1.17443 0.81417 0.75631 0.54336 0.75923 0.93552 0.90564 0.22874 0.13764 -0.02083 1.17442 0.81415 0.75559 0.51978 0.91476 0.77129 0.91621 0.03356 0.23825 0.09152 1.17442 0.81415 0.75552 0.51972 0.91346 0.76972 0.91891 0.02404 0.22234 0.11588 1.17442 0.81418 0.75450 0.53336 0.93058 0.77495 0.89757 0.14538 0.22487 -0.00582 0.50956 0.24633 0.51451 0.28709 0.51033 0.24840 0.51486 0.28031 0.51723 0.28085 0.50902 0.24469 0.51048 0.27680 0.51827 0.27953 0.51156 0.29191 0.51621 0.26116 0.51517 0.27608 0.51135 0.26823 0.50435 0.25895 0.51199 0.26197 0.50246 0.22423 0.50856 0.25333 0.51030 0.24336 0.51403 0.23815 0.51368 0.23492 0.51085 0.27855 0.50978 0.27049 0.50779 0.24878 0.51502 0.25185 0.51496 0.25168 0.51636 0.25263 0.51632 0.25114 0.51495 0.25035 0.51638 0.26078 0.51641 0.26113 0.51610 0.25752 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 55 56 57 58 O O N N C C C 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 H H H H H H H H H H -0.205797 -0.259706 -0.064982 -0.301178 0.247280 -0.439818 -0.489523 -0.413499 -0.388586 0.178543 -0.341709 0.367720 0.227592 -0.581498 -0.785566 -0.488680 0.501048 -0.356725 -0.350851 -0.679599 -0.218256 -0.223213 -0.411447 -0.415625 -0.234198 -0.229530 -0.228164 -0.243979 0.244109 0.198399 0.241264 0.204833 0.201928 0.246285 0.212726 0.202207 0.196531 0.222627 0.208749 0.220418 0.236702 0.226034 0.273309 0.238108 0.246336 0.247818 0.251400 0.210600 0.219728 0.243429 0.233124 0.233359 0.231009 0.232537 0.234695 0.222836 0.222461 0.226385 0.00000 -8.45031284e-01 -2.23684689e+00 7.35709366e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1479 -5.6855 0.0187 6.0777 -156.0458 -181.0977 -152.3339 16.7527 0.9043 0.1307 7.1133 -17.9386 10.8253 16.7527 0.9043 0.1307 6.6464 -96.4320 4.8646 -34.2284 -8.9423 3.8440 -5.5801 -7.7312 15.8279 -9.4853 -16343.8085 -3081.0284 -1287.4094 390.4476 24.7668 459.9395 250.9502 -38.9526 195.2106 -3571.3762 -2864.8444 -694.6174 -21.0270 -3.2201 58.4902 0 -1190.9068806 7.822E-9 1.393E-5 5.2885809,-13.3369017,8.0483208,12.4552551,0.6723235,0.0972041 C01 [X(C24H30N2O2)] -0.8450313 -2.2368469 0.0073571 @ -0.000016412 -0.000037069 0.000011575 0.000000747 -0.000019278 0.000021036 -0.000013676 -0.000018773 0.000007731 -0.000041018 -0.000027612 -0.000036940 0.000062367 0.000021534 -0.000029634 0.000009237 -0.000018910 -0.000003631 -0.000032960 0.000018778 -0.000007182 -0.000013718 0.000021073 0.000017047 0.000017917 0.000012645 -0.000007538 0.000007629 0.000049692 0.000006325 0.000003216 0.000009798 0.000005893 0.000002275 -0.000003794 -0.000006620 -0.000018227 0.000053090 0.000004808 -0.000011761 -0.000006238 0.000005905 0.000005428 -0.000043400 -0.000004161 0.000011077 -0.000014493 -0.000009491 0.000012835 0.000001604 -0.000010892 0.000013467 0.000052004 0.000002848 -0.000008700 -0.000025818 0.000023159 0.000007453 0.000003217 -0.000004045 -0.000005399 -0.000017550 -0.000000093 0.000000524 0.000013811 0.000005643 -0.000020746 -0.000011836 0.000003739 -0.000005562 -0.000002487 0.000017557 -0.000004947 -0.000012548 -0.000016199 0.000013580 0.000000299 0.000003861 -0.000001184 -0.000007385 0.000011773 0.000005162 -0.000003985 -0.000000483 -0.000000951 0.000001350 0.000004716 0.000009149 -0.000001927 -0.000001421 0.000006362 -0.000007759 0.000008872 0.000003415 0.000005606 0.000007681 0.000004833 -0.000007800 0.000006965 0.000005703 -0.000001253 -0.000001107 0.000008113 -0.000000098 0.000002842 -0.000002411 -0.000005346 0.000000571 0.000000253 0.000000210 -0.000002818 0.000001943 -0.000006183 0.000002588 0.000006999 0.000002320 -0.000006736 -0.000006260 -0.000006905 -0.000000449 0.000004342 0.000008770 -0.000006099 0.000003314 0.000018730 -0.000003346 -0.000000942 0.000017207 -0.000004112 -0.000002952 0.000008698 -0.000001836 -0.000003984 -0.000001264 -0.000001742 -0.000002221 -0.000001060 -0.000007101 -0.000003260 -0.000004591 -0.000002846 -0.000005430 0.000001116 -0.000002305 0.000000199 0.000009613 -0.000005016 -0.000004250 0.000007302 0.000002285 -0.000001150 0.000000648 -0.000009984 -0.000003519 -0.000002612 -0.000002918 0.000003035 -0.000000646 0.000001841 -0.000001483 -0.000006350 0.000003466 -0.000005743 -0.000001225 -0.000010506 0.000004520 -0.000001438 0.000003645 0.000000812 -0.000008142 0.000006900 0.000002959 -0.000003340 0.000005978 348.2689999999997 AuxInfo=1/0/N:20,15,16,28,25,26,27,21,22,23,24,18,19,14,6,7,11,8,9,10,17,12,13,5,3,4,1,2/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:58O1O1NNCCCCCC3CC3C3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s1s5;s3;s4;s2s4;s11;s10;s13;s14;s12;s12;s16;s18;s19;s17;s17;s21s22;s23;s24;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000173755 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2689999999997 0 1 AuxInfo=1/0/N:20,15,16,28,25,26,27,21,22,23,24,18,19,14,6,7,11,8,9,10,17,12,13,5,3,4,1,2/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:58O1O1NNCCCCCC3CC3C3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s1s5;s3;s4;s2s4;s11;s10;s13;s14;s12;s12;s16;s18;s19;s17;s17;s21s22;s23;s24;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18784.inp" -scrdir="/scratch/" chk=000173755-Freq.chk nprocshared=4 mem=3GB #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 000173755 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 16 16 14 14 12 12 12 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000263 0.000061 0.092897 0.022641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.705336e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2565.7668135244 340 792 340 102 102 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 58 58 58 1.00e+00 60 F C24H30N2O2 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 0 0 0 0 348.2689999999997 AuxInfo=1/0/N:20,15,16,28,25,26,27,21,22,23,24,18,19,14,6,7,11,8,9,10,17,12,13,5,3,4,1,2/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:58O1O1NNCCCCCC3CC3C3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s1s5;s3;s4;s2s4;s11;s10;s13;s14;s12;s12;s16;s18;s19;s17;s17;s21s22;s23;s24;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3297020 0.0750444 0.0672084 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= 132006 LenC2= 20874 LenP2D= 62950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 8.40D-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= 315 315 315 317 317 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1190.34650758071 -1190.50619574568 -0.159688164974 -1190.56586124672 -0.059665501036 -1189.99305763387 0.572803612847 -1190.86794475359 -0.874887119718 -1190.89503657775 -0.027091824160 -1190.90548037202 -0.010443794267 -1190.90683902861 -0.001358656594 -1190.90688885738 -0.000049828771 -1190.90689113332 -0.000002275936 -1190.90689795654 -0.000006823221 -1190.90689461392 0.000003342623 -1190.90690011026 -0.000005496349 -1190.90690025463 -0.000000144366 -1190.90690025755 -0.000000002919 -1190.90690025770 -0.000000000150 -1190.90690025780 -0.000000000103 -1190.90690025781 -0.000000000005 -1190.90690026 18 1.184742205144e+03 -7.902117834937e+03 2.960701916012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 402653184 MDV= 402415651 LenX= 402415651 LenY= 402299610 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652260 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= 670000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 4.09D+02 8.70D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.25D+02 2.55D+00. 174 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 3.15D-01 6.32D-02. 174 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 1.48D-04 7.44D-04. 97 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 2.24D-08 1.74D-05. 4 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 3.67D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 2.10D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 800 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.711 -15.953 262.480 -6.963 -12.665 233.676 461.164 -44.377 497.436 -24.870 -30.393 472.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14877.800S 2017-09-23T12:43:16.000+02:00 -18.74004 -18.73825 -14.04106 -13.98128 -10.00173 -9.98255 -9.96436 -9.95762 -9.92868 -9.92829 -9.92793 -9.92781 -9.92751 -9.91661 -9.91303 -9.91062 -9.90968 -9.90418 -9.90409 -9.90159 -9.90154 -9.90041 -9.89894 -9.89892 -9.89282 -9.89007 -9.88843 -9.88394 -0.95601 -0.93712 -0.86867 -0.83533 -0.79075 -0.77200 -0.73666 -0.70585 -0.69993 -0.69783 -0.68905 -0.67845 -0.66807 -0.66315 -0.64180 -0.60306 -0.58676 -0.57507 -0.56925 -0.55637 -0.54493 -0.54017 -0.52287 -0.51294 -0.50109 -0.48242 -0.45845 -0.45439 -0.44848 -0.43833 -0.43491 -0.42295 -0.41784 -0.41292 -0.41132 -0.40434 -0.40103 -0.39576 -0.39416 -0.38852 -0.38258 -0.37463 -0.36868 -0.36418 -0.36150 -0.35395 -0.35073 -0.34774 -0.34436 -0.33776 -0.33689 -0.33569 -0.33125 -0.32501 -0.32089 -0.31598 -0.31181 -0.30622 -0.30446 -0.30037 -0.29851 -0.29580 -0.29300 -0.28480 -0.28239 -0.27510 -0.24888 -0.24815 -0.22051 -0.21961 -0.21260 -0.20810 -0.18717 -0.15738 -0.06582 -0.06067 -0.04695 -0.03270 -0.03116 -0.03030 0.05450 0.06441 0.07475 0.07955 0.08853 0.09005 0.09107 0.09949 0.10370 0.10683 0.10904 0.11408 0.11977 0.12316 0.12667 0.12874 0.13369 0.13555 0.13698 0.13918 0.14102 0.14224 0.14684 0.15166 0.15502 0.16090 0.16201 0.16314 0.16811 0.17004 0.17381 0.17749 0.18324 0.18422 0.18464 0.18642 0.18764 0.19182 0.19662 0.20015 0.20374 0.20980 0.21496 0.21613 0.22074 0.22573 0.23314 0.23505 0.23762 0.24357 0.25041 0.25419 0.25726 0.26442 0.26830 0.27048 0.27421 0.27828 0.28267 0.28795 0.29363 0.29617 0.30034 0.30988 0.31301 0.32251 0.32566 0.32675 0.32941 0.33577 0.33951 0.34154 0.34711 0.34854 0.35447 0.35637 0.36163 0.36509 0.36908 0.37282 0.37528 0.37846 0.38016 0.38823 0.39130 0.39587 0.40088 0.40800 0.41141 0.41371 0.41570 0.41872 0.42482 0.43142 0.43645 0.44129 0.44465 0.44827 0.45023 0.46029 0.46446 0.47028 0.48150 0.48448 0.48920 0.49713 0.50338 0.50806 0.51253 0.51610 0.53023 0.53775 0.55014 0.55395 0.56299 0.57220 0.57810 0.58183 0.59875 0.60397 0.61385 0.61713 0.62371 0.62674 0.63301 0.63432 0.64138 0.65327 0.66766 0.67922 0.68888 0.69532 0.71503 0.73335 0.74557 0.76383 0.78711 0.78940 0.80272 0.82714 0.83508 0.84401 0.85332 0.88463 0.89088 0.89383 0.90131 0.91016 0.91222 0.91775 0.91849 0.92577 0.93198 0.93533 0.94930 0.96286 0.96661 0.97869 0.98760 1.00239 1.02195 1.02711 1.03317 1.03949 1.05962 1.07113 1.07323 1.07923 1.08270 1.09743 1.10483 1.10957 1.12017 1.12852 1.13937 1.14191 1.15199 1.15578 1.16965 1.18716 1.19650 1.20529 1.21850 1.22857 1.24463 1.24805 1.25785 1.26759 1.28740 1.29831 1.32380 1.33036 1.34137 1.37997 1.39612 1.41404 1.44107 1.49399 1.50134 1.53225 1.58337 1.62648 1.76567 1.80456 22.30350 22.33441 22.43573 22.48487 22.52663 22.53613 22.54430 22.55849 22.55955 22.58713 22.60993 22.61202 22.62581 22.63916 22.65301 22.65790 22.66841 22.67183 22.67819 22.68597 22.69176 22.71822 22.76267 22.78246 31.55933 31.58254 41.58524 41.59695 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 55 56 57 58 O O N N C C C 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 H H H H H H H H H H -0.205752 -0.259724 -0.064953 -0.301211 0.246819 -0.439566 -0.489579 -0.413677 -0.388663 0.178692 -0.341581 0.367683 0.227805 -0.581433 -0.785682 -0.488734 0.500984 -0.356743 -0.350898 -0.679612 -0.218248 -0.223184 -0.411401 -0.415599 -0.234177 -0.229516 -0.228186 -0.243965 0.244061 0.198352 0.241389 0.204882 0.201910 0.246345 0.212801 0.202183 0.196514 0.222592 0.208736 0.220362 0.236721 0.226103 0.273326 0.238100 0.246328 0.247837 0.251456 0.210607 0.219718 0.243432 0.233104 0.233362 0.231019 0.232502 0.234688 0.222829 0.222460 0.226378 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 O O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.205752 -0.259724 -0.064953 -0.301211 0.246819 0.002847 -0.043308 0.034578 0.026321 0.178692 0.077526 0.367683 0.227805 -0.152334 -0.049532 -0.004305 0.500984 -0.108906 -0.099442 -0.005855 0.014856 0.010178 -0.180383 -0.183098 0.000511 -0.006687 -0.005725 -0.017587 0.00000 -7.87240317e-01 2.19121489e+00 5.45237545e-01 3.23710767e+02 -1.59529863e+01 2.62479580e+02 -6.96342290e+00 -1.26652252e+01 2.33676408e+02 -4.1367 -0.0009 -0.0008 0.0005 3.0114 6.9660 15.6531 16.9730 20.0148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5626 16.6366 19.5815 28.5153 46.9783 50.6050 56.8002 68.2007 82.1788 91.9143 93.5127 110.6058 125.3128 130.9985 142.7680 174.3574 189.3662 204.2948 215.0836 238.0659 260.5131 263.0301 284.2547 287.9871 302.5010 320.9979 334.2103 355.1117 385.4777 392.5805 404.0805 407.7877 410.9185 450.6657 482.0939 489.6471 500.1377 509.3903 545.4620 573.2728 581.8410 605.0088 617.7848 620.6473 636.8230 645.1564 668.5044 703.3240 705.3536 748.2297 757.6420 765.0481 790.5142 797.8651 802.5957 812.8333 825.6368 850.7521 853.7308 865.1399 915.6145 921.6001 924.3002 950.6211 969.8069 975.5163 976.0753 978.1554 989.7376 990.1054 992.4964 997.4220 998.5263 1010.9521 1014.9070 1022.7414 1026.5827 1027.0487 1034.1778 1045.6095 1061.4634 1075.5844 1078.9685 1085.8862 1091.3535 1104.3782 1119.8782 1142.4237 1157.6537 1170.6046 1171.6682 1172.6089 1178.5030 1186.4956 1192.8686 1210.1792 1217.7718 1231.0039 1250.4739 1257.5503 1273.1126 1283.9302 1289.4076 1300.2869 1303.7217 1308.8055 1323.5644 1326.9709 1341.1844 1342.9777 1361.0353 1364.7767 1366.6830 1371.2513 1382.3158 1392.9713 1395.0403 1434.6363 1439.4485 1440.4293 1443.8168 1447.4800 1456.5419 1462.1169 1465.9579 1468.2704 1476.0164 1478.6572 1481.6443 1482.1763 1484.2955 1493.3405 1567.6183 1588.5197 1592.5180 1606.5294 1611.4743 1614.2049 2856.2527 2866.4142 2945.1783 2982.9088 2992.5107 2992.8600 2994.7135 2997.1173 2998.5043 3019.0392 3024.2487 3037.5932 3039.9868 3058.8735 3063.9280 3072.9741 3087.4987 3091.1551 3107.1336 3113.3422 3114.3735 3117.4332 3129.5475 3130.4118 3135.1802 3141.8448 3147.2077 3155.1359 3160.8537 3169.4694 3.7377 4.7463 4.4238 3.9787 2.7160 3.8043 4.2157 4.0728 2.0556 2.7746 3.4931 4.3886 1.5210 4.6072 3.2453 3.0406 1.4854 2.6921 3.3990 2.8731 3.0109 3.5605 3.2291 3.6460 3.4547 3.0467 2.5052 2.8769 2.2841 5.9065 2.8424 3.6363 2.8347 4.5861 3.2715 3.3925 3.3939 3.0734 3.5166 3.2933 3.5540 3.7549 6.3599 5.3157 3.5747 3.6489 4.4854 1.7109 1.7704 2.3215 2.3883 2.6441 1.2221 1.5244 2.3061 1.5590 3.3783 1.2442 1.2466 2.8310 1.6197 2.1030 1.6216 2.4040 2.1483 1.4166 2.3926 1.3960 4.6831 5.7987 1.3997 2.0320 1.5518 1.8255 1.7048 1.8886 2.0925 1.9948 1.8007 3.2327 2.3253 1.5459 1.6310 1.6610 2.7556 2.1205 3.0922 2.9312 2.5796 1.5520 1.2168 1.0662 1.1283 1.1152 1.1143 1.9856 2.3142 3.0248 1.2676 1.4013 1.5803 1.4138 1.6324 1.5651 1.4230 1.5403 1.3435 1.2775 1.3390 1.3559 1.9456 1.3198 1.4555 7.7482 7.3484 1.3825 1.2147 2.1129 2.1661 1.0946 1.1220 1.0728 1.0991 1.0523 1.0909 1.0423 1.0912 2.2301 1.2177 1.0871 1.8996 1.0989 7.2486 6.3153 6.0509 6.2909 9.9312 6.1788 1.0712 1.0704 1.0633 1.0623 1.0593 1.0395 1.0634 1.0368 1.0597 1.0881 1.0925 1.0966 1.0872 1.1022 1.1015 1.1010 1.0956 1.1004 1.0997 1.0866 1.0870 1.1006 1.0850 1.0909 1.0882 1.0959 1.0926 1.0970 1.1015 1.1017 0.0005 0.0008 0.0010 0.0019 0.0035 0.0057 0.0080 0.0112 0.0082 0.0138 0.0180 0.0316 0.0141 0.0466 0.0390 0.0545 0.0314 0.0662 0.0926 0.0959 0.1204 0.1451 0.1537 0.1782 0.1863 0.1850 0.1649 0.2138 0.2000 0.5363 0.2734 0.3563 0.2820 0.5488 0.4480 0.4792 0.5002 0.4699 0.6165 0.6377 0.7089 0.8098 1.4301 1.2064 0.8541 0.8948 1.1810 0.4986 0.5190 0.7658 0.8077 0.9118 0.4500 0.5717 0.8752 0.6069 1.3568 0.5306 0.5353 1.2484 0.8001 1.0524 0.8163 1.2800 1.1905 0.7943 1.3430 0.7870 2.7028 3.3492 0.8124 1.1911 0.9116 1.0992 1.0346 1.1639 1.2993 1.2397 1.1347 2.0823 1.5436 1.0537 1.1187 1.1539 1.9338 1.5238 2.2848 2.2539 2.0369 1.2530 0.9842 0.8638 0.9233 0.9250 0.9342 1.7133 2.0221 2.7006 1.1678 1.3057 1.5091 1.3732 1.5990 1.5591 1.4250 1.5546 1.3867 1.3254 1.4191 1.4409 2.1235 1.4484 1.6018 8.5839 8.2729 1.5806 1.3929 2.5622 2.6444 1.3382 1.3781 1.3243 1.3738 1.3254 1.3813 1.3239 1.4006 2.8729 1.5750 1.4071 2.4657 1.4438 10.4950 9.3892 9.0414 9.5663 15.1950 9.4858 5.1487 5.1817 5.4341 5.5688 5.5893 5.4860 5.6191 5.4870 5.6138 5.8434 5.8871 5.9613 5.9198 6.0762 6.0925 6.1254 6.1532 6.1950 6.2554 6.2053 6.2118 6.3018 6.2608 6.2983 6.3020 6.3734 6.3760 6.4339 6.4839 6.5206 0.0486 0.3375 0.2309 0.2375 0.0322 0.2986 0.2051 0.0655 1.7827 0.5176 1.3891 1.1016 1.9017 2.8905 6.1436 1.5853 0.3057 1.2766 2.7813 0.9324 1.4052 2.0625 1.6209 12.4957 1.0685 6.5782 1.4294 1.8614 3.7961 22.1864 0.0232 0.6325 0.0119 3.6368 10.5360 1.4795 5.6655 20.2601 1.7250 4.4951 18.8998 8.6842 0.0761 3.5953 0.8370 10.4582 1.6517 57.7555 49.6665 29.0505 21.8257 22.0887 0.9941 8.3690 8.2754 3.0300 4.8082 0.2370 0.0166 3.1891 1.9793 6.0290 3.2196 9.9538 7.1801 0.1581 11.4574 0.2847 6.0015 0.1501 0.9945 21.1308 9.0221 6.8627 4.7139 5.7299 8.2502 3.6120 3.7700 41.8550 14.3865 12.3492 1.8186 12.9278 11.1750 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