Gaussian 09 GINC-KIMIK2120 CBGUSER 000156386 EM64L-G09RevD.01 31-Aug-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 449.1674031999997 0 1 AuxInfo=1/0/N:17,20,26,27,21,22,28,29,18,19,9,10,15,11,12,14,25,24,30,16,23,13,8,1,2,7,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,29.1,30.1/rA:55BrFO1O1NNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s6s9;s6s10;s3s7s8;s5s7;s6;s5;s15;s16;s16;s17;s18;s19;s4s20;s1s21s22;s23;s25;s25;s26;s27;s2s28s29;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s7;s15;s15;s17;s17;s18;s19;s20;s20;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14664.inp" -scrdir="/scratch/" chk=000156386.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156386 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 79 19 16 16 14 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 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 78.9183361 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 2 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 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 25 25 26 26 27 27 28 28 29 29 24 30 13 23 8 14 16 11 12 15 13 14 41 9 10 13 11 31 32 12 33 34 35 36 37 38 39 40 17 42 43 18 19 20 44 45 21 46 22 47 23 48 49 24 50 24 51 25 26 27 28 52 29 53 30 54 30 55 1.8898 1.3393 1.2227 1.2287 1.4867 1.4584 1.3881 1.4678 1.4677 1.4636 1.3806 1.4264 1.0151 1.5394 1.5393 1.5386 1.5317 1.0938 1.0986 1.5319 1.0986 1.0934 1.0928 1.0972 1.0972 1.0975 1.0946 1.0947 1.53 1.0954 1.0982 1.4227 1.4225 1.5313 1.0989 1.0937 1.3951 1.0874 1.3949 1.0847 1.5221 1.0946 1.0963 1.3949 1.0869 1.3949 1.0871 1.4908 1.3772 1.3772 1.3949 1.085 1.395 1.0856 1.3949 1.0861 1.3949 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 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 8 8 14 11 11 12 13 13 14 5 5 5 9 9 10 8 8 8 11 11 31 8 8 8 12 12 33 6 6 6 9 9 35 6 6 6 10 10 37 3 3 7 5 5 5 7 7 39 6 6 6 17 17 42 5 5 18 15 15 15 20 20 44 16 16 21 16 16 22 17 17 17 23 23 48 18 18 24 19 19 24 4 4 20 1 1 21 23 23 26 25 25 28 25 25 29 26 26 30 27 27 30 2 2 28 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 29 29 29 30 30 30 14 16 16 12 15 15 14 41 41 9 10 13 10 13 13 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 7 8 8 7 39 40 39 40 40 17 42 43 42 43 43 18 19 19 20 44 45 44 45 45 21 46 46 22 47 47 23 48 49 48 49 49 24 50 50 24 51 51 20 25 25 21 22 22 26 27 27 28 52 52 29 53 53 30 54 54 30 55 55 28 29 29 111.4257 128.5267 120.0474 110.4678 110.2637 110.2735 113.6128 122.9708 123.4165 111.9035 111.9378 102.2003 114.4549 107.7085 107.7145 113.2581 111.6684 110.1726 107.7913 108.6391 104.9255 113.25 110.248 111.7707 108.5822 107.7028 104.893 111.3831 112.7557 111.0968 104.201 110.3049 106.8047 111.394 111.0527 109.8029 110.2143 107.621 106.5813 125.7338 126.2296 108.0366 104.7243 112.4475 112.4513 107.9356 107.9357 110.9551 110.2224 110.0848 110.9379 110.376 108.709 106.438 121.8892 121.8711 116.2397 112.2935 106.8762 113.7813 108.0109 111.058 104.2454 121.8747 121.0565 117.0688 121.8871 121.9171 116.1959 113.3951 109.1828 108.9747 110.2618 107.2612 107.5831 120.0009 119.1095 120.8896 119.9975 119.1117 120.8908 122.2945 119.0856 118.613 119.9781 120.0218 120.0002 118.6975 118.6973 122.6052 118.6938 122.7963 118.4983 118.6988 122.1028 119.1972 120.004 120.0338 119.9618 119.996 120.029 119.9749 119.9936 120.0042 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D159 D160 D161 D162 14 14 14 16 16 16 8 8 8 16 16 16 8 8 14 14 12 12 12 15 15 15 11 11 11 15 15 15 11 11 11 12 12 12 14 14 41 41 13 13 13 41 41 41 5 5 5 10 10 10 13 13 13 5 5 5 9 9 9 13 13 13 5 5 9 9 10 10 8 8 8 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 6 6 6 42 42 42 43 43 43 5 5 19 19 5 5 18 18 15 15 15 44 44 44 45 45 45 16 16 46 46 16 16 47 47 17 17 48 48 49 49 18 18 50 50 19 19 51 51 4 4 20 20 23 23 27 27 23 23 26 26 25 25 52 52 25 25 53 53 26 26 54 54 27 27 55 55 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 9 10 13 9 10 13 7 39 40 7 39 40 18 19 18 19 9 35 36 9 35 36 10 37 38 10 37 38 17 42 43 17 42 43 3 8 3 8 5 39 40 5 39 40 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 3 7 3 7 3 7 6 35 36 6 35 36 6 35 36 6 37 38 6 37 38 6 37 38 20 44 45 20 44 45 20 44 45 21 46 21 46 22 47 22 47 23 48 49 23 48 49 23 48 49 24 50 24 50 24 51 24 51 4 25 4 25 4 25 1 22 1 22 1 21 1 21 26 27 26 27 28 52 28 52 29 53 29 53 30 54 30 54 30 55 30 55 2 29 2 29 2 28 2 28 -114.8084 115.1791 0.1746 65.0111 -65.0015 179.9941 -0.1726 116.769 -117.1161 179.9906 -63.0679 63.0471 -179.8039 0.1703 0.002 179.9762 -62.9148 -179.6544 60.4869 174.941 58.2014 -61.6573 62.91 -60.3506 -177.9708 -174.9516 61.7879 -55.8324 -58.5367 179.4732 61.9241 179.2045 57.2144 -60.3347 179.9826 0.0108 -0.0007 -179.9725 0.0975 -119.9046 120.1039 -179.9193 60.0786 -59.9129 -167.0988 -45.1858 70.9963 -38.4016 83.5114 -160.3066 81.3407 -156.7463 -40.5643 167.0679 -71.0509 45.2002 38.3881 160.2692 -83.4797 -81.3509 40.5302 156.7813 179.9173 -0.1111 -62.0687 117.9029 61.8621 -118.1663 50.2525 172.0944 -73.5992 -73.8035 48.0384 162.3448 173.011 -65.1471 49.1593 -50.2382 73.4994 -170.6498 -173.0465 -49.3089 66.5419 73.8782 -162.3842 -46.5333 -59.883 -178.151 67.349 61.9347 -56.3333 -170.8333 178.3255 60.0575 -54.4425 179.9983 -0.0119 0.0227 -179.9875 179.9925 -0.077 -0.0319 179.8986 -56.7777 66.5914 -176.1604 60.8178 -175.8132 -58.5649 174.5495 -62.0814 55.1669 0.0016 -179.9949 -179.9886 0.0149 0.0168 179.9985 -179.9174 0.0643 -31.2626 147.7683 -154.0377 24.9933 89.0963 -91.8728 -179.9722 -0.0181 0.0242 179.9783 179.9631 0.0091 -0.0182 -179.9723 -150.9334 29.106 30.0039 -149.9567 -179.9399 1.3234 0.019 -178.7176 179.9303 0.3335 -0.0287 -179.6255 0.0045 -179.779 178.7961 -0.9873 0.0148 -179.8901 179.6236 -0.2814 179.9892 -0.0175 -0.2272 179.7661 -179.999 0.0077 -0.094 179.9127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 26335 NPrTT= 133560 LenC2= 22343 LenP2D= 67594. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 351 RedAO= T EigKep= 5.55D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00282 0.00381 0.00441 0.00557 0.00726 0.00752 0.00870 0.01057 0.01115 0.01244 0.01578 0.01785 0.01834 0.01869 0.01943 0.01957 0.01982 0.02084 0.02147 0.02154 0.02155 0.02156 0.02156 0.02159 0.02165 0.02175 0.02203 0.02224 0.02266 0.02299 0.02351 0.02581 0.03194 0.03552 0.03686 0.03924 0.04130 0.04259 0.04383 0.04643 0.04853 0.04902 0.04981 0.05361 0.05443 0.05555 0.05849 0.05932 0.06064 0.06771 0.07328 0.07413 0.08233 0.08335 0.08451 0.08613 0.08829 0.09008 0.09057 0.09399 0.09581 0.09655 0.10184 0.10897 0.12148 0.12494 0.12973 0.13420 0.14375 0.15493 0.15893 0.15983 0.15996 0.16000 0.16004 0.16014 0.16025 0.16087 0.16487 0.17039 0.18394 0.18596 0.19811 0.21715 0.22003 0.22020 0.22537 0.22911 0.23235 0.23385 0.23587 0.24132 0.24404 0.24811 0.25000 0.25010 0.25143 0.25329 0.26608 0.27579 0.27989 0.28362 0.28694 0.28933 0.29461 0.29957 0.30448 0.31171 0.32516 0.32869 0.33790 0.33833 0.33844 0.33895 0.33960 0.33998 0.34013 0.34095 0.34142 0.34255 0.34273 0.34328 0.34387 0.34464 0.34564 0.34672 0.34940 0.35072 0.35136 0.35184 0.35201 0.35279 0.35321 0.35350 0.35574 0.35746 0.36549 0.38772 0.39168 0.40024 0.40556 0.42588 0.42854 0.43162 0.45101 0.45231 0.45892 0.46410 0.46470 0.46540 0.46845 0.47447 0.48302 0.49138 0.49646 0.52767 0.88048 0.93327 RFO step: Lambda=-1.74998466D-08. 1 2 0.00141353 0.00000054 0.00000021 0.00000002 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 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 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 D159 D160 D161 D162 3.71656 2.65582 2.38189 2.39555 2.82441 2.78820 2.64656 2.80604 2.80728 2.80856 2.61492 2.76133 1.92683 2.95884 2.96005 2.93031 2.91336 2.08383 2.09153 2.91323 2.09133 2.08217 2.08767 2.10919 2.10895 2.08945 2.10301 2.10243 2.92581 2.08706 2.11392 2.70444 2.70689 2.91078 2.08929 2.09201 2.66410 2.06720 2.66058 2.06379 2.89059 2.09470 2.09725 2.65973 2.06737 2.66254 2.06816 2.84525 2.68774 2.68829 2.66528 2.06773 2.65868 2.06864 2.65788 2.06739 2.66045 2.06665 1.96913 2.21804 2.09599 1.90310 1.98611 1.97099 2.00511 2.12893 2.14914 1.94722 1.95228 1.78279 1.97776 1.89640 1.89568 1.97721 1.90100 1.89934 1.89592 1.91851 1.86873 1.97822 1.89902 1.90414 1.91607 1.89577 1.86738 1.91677 1.90842 1.93906 1.89482 1.92361 1.88024 1.92102 1.94322 1.89768 1.91986 1.89826 1.88274 2.19602 2.20784 1.87933 1.78840 1.94991 1.94782 1.94546 1.94754 1.88499 1.97291 1.87733 1.95127 1.88871 1.89968 1.87005 2.09181 2.14441 2.04696 1.96864 1.87745 1.92711 1.91816 1.90085 1.86902 2.12033 2.10778 2.05508 2.11409 2.11296 2.05610 1.98919 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0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00012 -0.00016 -0.00012 -0.00002 -0.00005 -0.00002 0.00012 0.00014 0.00010 0.00003 0.00005 0.00001 0.00008 -0.00002 0.00019 0.00008 0.00009 0.00009 0.00007 0.00022 0.00022 0.00020 0.00014 0.00015 0.00018 0.00009 0.00011 0.00014 -0.00004 0.00004 0.00002 0.00004 0.00012 0.00010 -0.00007 0.00000 -0.00002 0.00004 -0.00007 -0.00006 -0.00008 -0.00012 -0.00011 -0.00013 0.00019 0.00023 0.00022 0.00020 0.00024 0.00023 0.00020 0.00025 0.00023 -0.00005 -0.00013 -0.00011 -0.00004 -0.00012 -0.00010 -0.00006 -0.00014 -0.00013 0.00014 0.00007 0.00010 0.00003 0.00015 0.00008 -0.00024 -0.00022 -0.00026 -0.00024 -0.00023 -0.00027 -0.00025 -0.00024 -0.00028 -0.00013 -0.00014 -0.00013 -0.00007 -0.00009 -0.00007 -0.00012 -0.00013 -0.00012 -0.00038 -0.00028 -0.00024 -0.00045 -0.00036 -0.00032 -0.00039 -0.00029 -0.00025 -0.00014 -0.00011 -0.00004 -0.00001 0.00017 0.00016 0.00007 0.00006 -0.00055 -0.00072 -0.00071 -0.00067 -0.00084 -0.00083 -0.00064 -0.00081 -0.00080 -0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00011 -0.00003 -0.00009 0.00074 0.00093 0.00081 0.00100 0.00088 0.00107 0.00005 0.00004 0.00004 0.00002 -0.00002 -0.00001 0.00004 0.00005 -0.00045 -0.00049 -0.00064 -0.00068 -0.00009 -0.00009 -0.00005 -0.00005 0.00011 0.00008 0.00007 0.00004 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00006 0.00004 0.00009 0.00000 -0.00005 0.00000 -0.00005 3.71661 2.65581 2.38192 2.39552 2.82439 2.78821 2.64656 2.80598 2.80726 2.80858 2.61489 2.76132 1.92683 2.95884 2.96006 2.93031 2.91336 2.08382 2.09153 2.91321 2.09133 2.08218 2.08767 2.10922 2.10898 2.08944 2.10301 2.10244 2.92580 2.08706 2.11393 2.70443 2.70690 2.91075 2.08929 2.09201 2.66410 2.06721 2.66059 2.06380 2.89059 2.09476 2.09722 2.65974 2.06737 2.66254 2.06817 2.84526 2.68775 2.68832 2.66527 2.06774 2.65867 2.06864 2.65789 2.06739 2.66046 2.06665 1.96913 2.21797 2.09606 1.90309 1.98615 1.97087 2.00512 2.12892 2.14913 1.94718 1.95229 1.78278 1.97781 1.89642 1.89565 1.97726 1.90096 1.89932 1.89595 1.91847 1.86874 1.97815 1.89904 1.90414 1.91604 1.89587 1.86739 1.91682 1.90843 1.93908 1.89479 1.92355 1.88024 1.92103 1.94321 1.89766 1.91985 1.89831 1.88273 2.19604 2.20782 1.87933 1.78839 1.94990 1.94781 1.94548 1.94757 1.88498 1.97292 1.87729 1.95124 1.88866 1.89974 1.87010 2.09181 2.14438 2.04699 1.96861 1.87739 1.92713 1.91813 1.90096 1.86900 2.12032 2.10777 2.05510 2.11406 2.11294 2.05614 1.98917 1.89172 1.93335 1.89526 1.88430 1.86587 2.08939 2.08907 2.10472 2.09600 2.08259 2.10455 2.11795 2.09593 2.06930 2.09333 2.09026 2.09959 2.14045 2.06496 2.07777 2.10864 2.10059 2.07395 2.11230 2.05911 2.11177 2.06087 2.12932 2.09299 2.05942 2.12944 2.09432 2.06763 2.06819 2.14736 -2.02021 2.02703 0.00275 1.11318 -1.12277 3.13614 -0.00604 2.07862 -2.09215 -3.14007 -1.05541 1.05701 -3.12071 0.02430 0.01215 -3.12603 -1.17107 3.03469 0.96161 2.89469 0.81726 -1.25582 1.16589 -0.96776 -3.03960 -2.89120 1.25833 -0.81351 -1.24560 2.95376 0.90536 2.85591 0.77208 -1.27631 3.13558 -0.00619 -0.00114 3.14027 0.00758 -2.08016 2.09386 -3.13895 1.05649 -1.05267 -2.89801 -0.78602 1.24559 -0.67579 1.43620 -2.81538 1.43297 -2.73823 -0.70662 2.88890 -1.25742 0.77417 0.66936 2.80622 -1.44538 -1.43984 0.69703 2.72861 -3.13984 0.00194 -1.08032 2.06145 1.07835 -2.06306 0.92106 3.00684 -1.22082 -1.19376 0.89203 2.94755 3.04999 -1.14741 0.90811 -0.90884 1.23856 -2.98614 -3.03625 -0.88884 1.16964 1.21054 -2.92524 -0.86676 -0.89693 -3.01494 1.23441 1.18033 -0.93767 -2.97151 -3.07612 1.08906 -0.94478 -3.13966 0.00260 -0.00129 3.14096 3.13508 0.00354 -0.00318 -3.13472 -1.25461 0.85774 2.89962 0.84011 2.95246 -1.28884 2.88257 -1.28826 0.75362 0.00256 -3.14029 -3.13968 0.00066 0.00639 -3.12469 3.13824 0.00716 -0.11313 3.03215 -2.22351 0.92177 2.04264 -1.09526 3.14024 0.00065 -0.00009 -3.13968 3.13851 -0.00508 -0.01372 3.12588 3.13436 -0.00411 -0.01088 3.13384 -3.13687 0.00907 0.00158 -3.13567 3.13718 -0.00368 -0.00141 3.14092 -0.00056 -3.13975 3.13675 -0.00244 0.00022 -3.14082 3.14105 0.00001 -3.14145 -0.00069 -0.00221 3.13855 -3.14156 0.00086 -0.00051 -3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.009401 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.378920e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 25 25 26 26 27 27 28 28 29 29 24 30 13 23 8 14 16 11 12 15 13 14 41 9 10 13 11 31 32 12 33 34 35 36 37 38 39 40 17 42 43 18 19 20 44 45 21 46 22 47 23 48 49 24 50 24 51 25 26 27 28 52 29 53 30 54 30 55 1.9667 1.4054 1.2604 1.2677 1.4946 1.4755 1.4005 1.4849 1.4856 1.4862 1.3838 1.4612 1.0196 1.5657 1.5664 1.5507 1.5417 1.1027 1.1068 1.5416 1.1067 1.1018 1.1047 1.1161 1.116 1.1057 1.1129 1.1126 1.5483 1.1044 1.1186 1.4311 1.4324 1.5403 1.1056 1.107 1.4098 1.0939 1.4079 1.0921 1.5296 1.1085 1.1098 1.4075 1.094 1.409 1.0944 1.5056 1.4223 1.4226 1.4104 1.0942 1.4069 1.0947 1.4065 1.094 1.4079 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 11 11 12 13 13 14 5 5 5 9 9 10 8 8 8 11 11 31 8 8 8 12 12 33 6 6 6 9 9 35 6 6 6 10 10 37 3 3 7 5 5 5 7 7 39 6 6 6 17 17 42 5 5 18 15 15 15 20 20 44 16 16 21 16 16 22 17 17 17 23 23 48 18 18 24 19 19 24 4 4 20 1 1 21 23 23 26 25 25 28 25 25 29 26 26 30 27 27 30 2 2 28 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 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 29 29 29 30 30 30 14 16 16 12 15 15 14 41 41 9 10 13 10 13 13 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 7 8 8 7 39 40 39 40 40 17 42 43 42 43 43 18 19 19 20 44 45 44 45 45 21 46 46 22 47 47 23 48 49 48 49 49 24 50 50 24 51 51 20 25 25 21 22 22 26 27 27 28 52 52 29 53 53 30 54 54 30 55 55 28 29 29 112.8226 127.0842 120.0916 109.0396 113.7956 112.9294 114.8844 121.9785 123.1365 111.5676 111.8573 102.1461 113.3175 108.6559 108.6144 113.2856 108.9193 108.8239 108.6282 109.9228 107.0702 113.3438 108.806 109.0994 109.7826 108.6199 106.993 109.823 109.3447 111.1 108.5653 110.2146 107.7296 110.0666 111.3382 108.7292 109.9997 108.7623 107.8729 125.8228 126.4997 107.6775 102.4677 111.7218 111.6019 111.4664 111.586 108.0022 113.0396 107.563 111.7994 108.215 108.8435 107.146 119.852 122.8654 117.2823 112.7948 107.5697 110.415 109.9022 108.9108 107.087 121.4858 120.7669 117.7473 121.1283 121.0636 117.8057 113.9722 108.3857 110.7692 108.5986 107.957 106.9087 119.7141 119.6939 120.5919 120.0923 119.3228 120.5821 121.3485 120.0878 118.5634 119.9406 119.7632 120.2962 122.6367 118.3145 119.0486 120.8155 120.3556 118.8284 121.0253 117.9793 120.9954 118.0794 122.0024 119.9181 117.9963 122.0081 119.9956 118.4672 118.498 123.0348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D158 D159 D160 D161 14 14 14 16 16 16 8 8 8 16 16 16 8 8 14 14 12 12 12 15 15 15 11 11 11 15 15 15 11 11 11 12 12 12 14 14 41 41 13 13 13 41 41 41 5 5 5 10 10 10 13 13 13 5 5 5 9 9 9 13 13 13 5 5 9 9 10 10 8 8 8 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 6 6 6 42 42 42 43 43 43 5 5 19 19 5 5 18 18 15 15 15 44 44 44 45 45 45 16 16 46 46 16 16 47 47 17 17 48 48 49 49 18 18 50 50 19 19 51 51 4 4 20 20 23 23 27 27 23 23 26 26 25 25 52 52 25 25 53 53 26 26 54 54 27 27 55 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 9 10 13 9 10 13 7 39 40 7 39 40 18 19 18 19 9 35 36 9 35 36 10 37 38 10 37 38 17 42 43 17 42 43 3 8 3 8 5 39 40 5 39 40 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 3 7 3 7 3 7 6 35 36 6 35 36 6 35 36 6 37 38 6 37 38 6 37 38 20 44 45 20 44 45 20 44 45 21 46 21 46 22 47 22 47 23 48 49 23 48 49 23 48 49 24 50 24 50 24 51 24 51 4 25 4 25 4 25 1 22 1 22 1 21 1 21 26 27 26 27 28 52 28 52 29 53 29 53 30 54 30 54 30 55 30 55 2 29 2 29 2 28 2 -115.7428 116.1489 0.1644 63.7816 -64.3266 179.6889 -0.3526 119.0883 -119.8771 -179.9141 -60.4732 60.5614 -178.808 1.3937 0.6854 -179.1129 -67.102 173.8697 55.0924 165.8409 46.8125 -71.9648 66.7927 -55.4575 -174.1668 -165.6591 72.0907 -46.6186 -71.365 169.2356 51.8725 163.6296 44.2302 -73.1329 179.6598 -0.3544 -0.0639 179.9219 0.4381 -119.1813 119.9736 -179.8418 60.5388 -60.3063 -166.0543 -45.0488 71.3544 -38.7316 82.274 -161.3229 82.0915 -156.903 -40.4999 165.5245 -72.0375 44.3629 38.3535 160.7915 -82.8081 -82.493 39.945 156.3454 -179.9076 0.1067 -61.9037 118.1107 61.7764 -118.2092 52.7863 172.2922 -69.933 -68.3834 51.1226 168.8974 174.766 -65.728 52.0468 -52.0656 70.9728 -171.0858 -173.96 -50.9216 67.0198 69.3654 -167.5962 -49.6548 -51.3688 -172.7274 70.74 67.6542 -53.7044 -170.2369 -176.2266 62.4149 -54.1177 -179.8809 0.1553 -0.0716 179.9647 179.6167 0.1937 -0.1864 -179.6094 -71.8522 49.1862 166.177 48.1734 169.2117 -73.7975 165.1962 -73.7655 43.2253 0.1471 -179.9258 -179.8881 0.039 0.3686 -179.0257 179.8099 0.4156 -6.5242 173.6762 -127.4439 52.7565 116.984 -62.8156 179.9196 0.0348 -0.0069 -179.8917 179.8249 -0.2902 -0.7885 179.0964 179.6113 -0.2076 -0.5865 179.5946 -179.724 0.5248 0.0936 -179.6576 179.741 -0.2153 -0.0845 179.9592 -0.0314 -179.8923 179.7235 -0.1373 0.0135 -179.955 179.9685 0.0 -179.9925 -0.0431 -0.1286 179.8208 -179.9986 0.052 -0.0294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 449.1674031999997 AuxInfo=1/0/N:17,20,26,27,21,22,28,29,18,19,9,10,15,11,12,14,25,24,30,16,23,13,8,1,2,7,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,29.1,30.1/rA:55BrFO1O1NNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s6s9;s6s10;s3s7s8;s5s7;s6;s5;s15;s16;s16;s17;s18;s19;s4s20;s1s21s22;s23;s25;s25;s26;s27;s2s28s29;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s7;s15;s15;s17;s17;s18;s19;s20;s20;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1192247 0.1025865 0.0588895 -13.98847 -10.01260 -10.00141 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0.03857 0.05325 -0.04182 -0.02709 0.03491 0.03760 0.04728 0.03140 -0.03628 -0.02007 0.00784 -0.01374 -0.00678 0.01033 -0.01421 0.01002 -0.03408 0.05696 -0.02546 0.01651 -0.04815 0.00204 -0.00581 -0.03101 0.00653 0.02098 0.02918 0.07116 -0.00230 0.05196 -0.04834 -0.04058 -0.01756 0.00891 -0.00577 0.01537 -0.01805 -0.01301 0.00401 0.06122 0.00612 -0.00604 0.03682 0.03961 0.00409 -0.00345 -0.12131 -0.05994 -0.01427 0.11919 0.04856 -0.11563 -0.05325 -0.00720 0.18701 0.15240 0.10400 -0.08058 0.06679 0.04237 0.00937 0.01548 -0.05815 0.01030 -0.03624 0.08586 -0.01737 -0.02683 0.02094 -0.09478 0.01303 -0.07763 -0.19221 -0.22254 -0.47956 -0.21627 0.22058 0.33094 0.43643 0.03874 0.67380 0.32899 0.25662 0.06071 0.20706 0.00455 0.02536 0.10176 0.06186 -0.09265 -0.50496 -0.46646 -0.28485 0.35549 0.03063 -0.52622 -0.15829 0.03086 0.03519 -0.00270 0.01697 -0.03332 0.00832 -0.04481 0.00337 0.01940 -0.00061 -0.00072 0.00774 0.00042 0.00092 -0.00941 -0.00476 0.00022 -0.00308 -0.00241 -0.00123 -0.00136 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-0.00241 -0.01000 -0.00143 0.00062 0.02903 -0.00123 -0.00786 -0.03102 0.00940 0.00099 0.00581 -0.00062 0.00383 0.03794 -0.03025 -0.03293 -0.17994 -0.01694 0.07531 -0.41925 -0.06816 -0.10825 0.03502 0.10013 0.14563 -0.16307 -0.10031 -0.05043 -0.11629 -0.13019 0.25727 -0.41922 -0.32650 -0.31302 0.09605 -0.15687 -0.12182 0.52797 -0.25364 -0.07324 0.08200 -0.03743 0.04926 -0.36810 -0.13626 -0.07145 -0.18370 -0.04605 0.19717 -0.08908 -0.09126 0.03248 -0.07373 0.05528 -0.21984 -0.17732 -0.40571 -0.36742 -0.13556 -0.09664 0.15686 -0.07184 0.16683 0.26837 -0.40794 0.50322 -0.64052 0.18755 -0.58540 -0.27311 -0.23364 0.93745 -0.19490 -0.55316 -0.51423 0.08829 -0.37575 -0.29081 -0.15718 0.02583 0.32368 -0.22217 -1.32279 0.76763 0.02537 -0.22947 -0.59800 -0.08277 -0.00884 0.15568 -0.95987 -0.17911 0.40726 0.76884 1.52312 0.46704 0.16169 -0.64348 0.73134 0.18141 -0.03305 -0.26404 -0.15527 -0.38224 -0.30138 -0.17621 0.16644 -0.31526 -0.09860 -0.04764 0.13683 0.21358 0.02481 -0.11136 0.19146 -0.00510 0.48222 0.42613 -0.29546 -0.34073 0.03202 0.26347 0.55502 0.38960 -0.11220 -0.72292 0.41388 0.21975 0.38159 0.08695 -0.30434 0.21815 -0.39143 -0.10607 -0.18580 0.53766 -0.75829 -0.03564 -0.07068 -1.79672 -0.81426 -0.56683 -0.42314 1.88050 -0.24924 0.63705 -1.32941 -1.50468 -0.26406 -0.63814 -0.02325 0.07167 -0.39181 -0.33896 -0.02301 0.42312 0.20192 0.34285 -0.16713 0.26795 -0.07147 0.19473 0.40958 -0.30556 0.22206 -0.58499 0.12729 0.48011 -0.19353 0.39803 -0.67682 -0.23669 0.08960 0.06915 -0.74051 0.15461 0.08629 0.08148 0.75322 0.64386 0.03047 0.06592 0.22455 -0.11864 -0.39876 0.08448 -0.20914 0.16172 0.86265 0.88150 2.65924 0.22306 -0.74601 -0.90621 -1.05068 -0.28680 -1.59886 -0.89624 -0.51266 0.21847 -0.43521 0.07230 -0.00930 -0.55283 -0.39443 0.15423 1.54653 1.25575 0.85211 -1.18591 -0.02578 1.91090 0.57819 -0.04211 -0.09019 0.05346 -0.18507 -0.04184 -0.00304 0.07320 -0.01335 -0.07779 0.00175 0.00606 -0.08042 -0.00283 -0.01242 0.12338 0.04928 -0.02776 0.06186 0.00648 -0.00306 0.00944 0.02385 0.00384 0.04878 0.01167 0.00794 0.00156 0.01249 0.01026 0.06810 0.00616 -0.00202 -0.00522 -0.00350 -0.00551 0.00029 -0.01321 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 4.4226 -0.7157 -1.2509 4.6515 -169.4100 -218.9593 -175.9104 2.2613 5.5988 4.7726 18.6832 -30.8661 12.1828 2.2613 5.5988 4.7726 237.1906 -168.6959 31.3072 -11.7249 28.5242 4.3169 -48.3776 -63.5406 -13.5465 1.6368 -9237.8947 -9519.3172 -954.3211 -222.6798 89.9179 9.8400 134.6415 -28.8935 104.7941 -3507.4421 -1727.6826 -1666.2151 69.3570 53.3031 -94.4510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449.1674031999997 AuxInfo=1/0/N:17,20,26,27,21,22,28,29,18,19,9,10,15,11,12,14,25,24,30,16,23,13,8,1,2,7,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,29.1,30.1/rA:55BrFO1O1NNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s6s9;s6s10;s3s7s8;s5s7;s6;s5;s15;s16;s16;s17;s18;s19;s4s20;s1s21s22;s23;s25;s25;s26;s27;s2s28s29;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s7;s15;s15;s17;s17;s18;s19;s20;s20;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1172551 0.0993346 0.0568221 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= 339 340 340 340 341 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 26335 NPrTT= 133560 LenC2= 22048 LenP2D= 66561. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 351 RedAO= T EigKep= 5.99D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 338 339 339 339 339 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 1 1 -1317.13580890473 -1317.08772674997 0.048082154756 -1317.51020874768 -0.422481997707 -1317.37567899386 0.134529753816 -1317.61691842075 -0.241239426883 -1317.66033192028 -0.043413499538 -1317.66208500591 -0.001753085621 -1317.66241557466 -0.000330568759 -1317.66245475763 -0.000039182962 -1317.66245698601 -0.000002228388 -1317.66245737359 -0.000000387580 -1317.66245742999 -0.000000056395 -1317.66245743665 -0.000000006663 -1317.66245743739 -0.000000000738 -1317.66245743751 -0.000000000122 -1317.66245743739 0.000000000121 -1317.66245744 16 1.304181461428e+03 -8.854735438859e+03 3.339623962976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1930368081. IVT= 393177 IEndB= 393177 NGot= 2818572288 MDV= 910011136 LenX= 910011136 LenY= 909887494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 61776 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.73999151e+00 -2.81581872e-01 -4.92139753e-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 35 9 8 8 7 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 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 -0.012136877 0.026139506 -0.003156558 -0.007634491 0.046434308 0.009429361 -0.003627762 -0.054655981 0.004353079 -0.020961354 -0.041899341 0.027745029 0.005974748 -0.004175525 0.000913709 -0.003272267 0.007051470 -0.000137831 -0.006350609 -0.019911107 0.001174445 0.003828350 0.009588468 -0.000653814 -0.004643760 -0.002504063 -0.003004597 -0.008366226 -0.002149209 0.006793614 0.010785205 0.009437314 -0.004615354 0.003040303 0.006230304 0.004008490 0.008598032 0.036694516 -0.002533942 0.009146109 0.010201872 -0.000056617 -0.002930884 0.000825839 -0.011179408 -0.007759993 0.001093644 -0.000682461 -0.020945598 -0.011845521 0.008278567 0.009387826 -0.007675556 0.001423213 -0.004498470 -0.006490354 -0.000048645 0.005048185 0.000801763 -0.003660301 0.004093359 0.003032239 0.000081478 -0.003867126 -0.002512933 -0.000198505 0.017287993 0.026865390 -0.017825099 0.004741147 -0.007095287 0.000887006 0.011613055 -0.041214985 -0.015441115 0.000372311 0.024445527 -0.012489315 -0.007576948 0.013340175 0.022411354 0.000407691 0.013394831 -0.014668730 -0.003817433 0.004228370 0.017243125 0.006826033 -0.040882437 -0.008685473 -0.003052082 0.007451383 0.002617043 0.005903359 -0.001464822 -0.001887823 0.005614610 -0.000875967 0.002892106 -0.002492443 0.007079576 -0.004208682 -0.008881217 -0.002322391 -0.002143087 0.006822171 -0.010516227 0.002204990 0.007472918 -0.010249269 0.000484276 -0.006426960 -0.000028744 0.002436498 0.004224658 0.013214071 -0.006871683 0.003296779 0.014187593 0.004973366 0.002237141 -0.002145249 0.000405942 -0.004178324 0.002494017 0.003269072 0.006518789 -0.012791752 0.001537729 -0.004899220 -0.004181641 0.001720350 0.005889564 0.001380167 -0.003537557 0.005089247 -0.001997655 0.000554375 -0.001143378 -0.005984426 0.000672278 0.002309158 0.005539414 -0.000286048 -0.004463509 -0.000370227 -0.008666040 0.002329647 0.004538463 -0.000199534 -0.004954992 0.000767882 -0.000238254 0.002170839 -0.003641817 -0.004076984 -0.000373631 -0.006622751 0.000661648 -0.000533388 0.005932129 -0.003410244 -0.001240286 0.003815007 0.005391559 0.054655981 0.011655734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1317.69469970218 -1317.69472047173 -0.000020769552 -1317.69472023471 0.000000237023 -1317.69472054694 -0.000000312228 -1317.69472056638 -0.000000019440 -1317.69472057154 -0.000000005160 -1317.69472057200 -0.000000000457 -1317.69472057199 0.000000000009 -1317.69472057200 -0.000000000015 -1317.69472057 9 1.302366041195e+03 -8.754039991873e+03 3.290372240678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1930368081. IVT= 393177 IEndB= 393177 NGot= 2818572288 MDV= 910011136 LenX= 910011136 LenY= 909887494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 61776 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 -24.285911 -18.758106 -18.750816 -14.050668 -14.040581 -13.990386 -10.017207 -10.008188 -9.998352 -9.993898 -9.972839 -9.965252 -9.953774 -9.937537 -9.933942 -9.933046 -9.932319 -9.930329 -9.922161 -9.920993 -9.919665 -9.918336 -9.917228 -9.914693 -9.914134 -9.907972 -9.906483 -9.905842 -9.897355 -1.115184 -0.969646 -0.952825 -0.917160 -0.849099 -0.841542 -0.806130 -0.792901 -0.751901 -0.736195 -0.723053 -0.706196 -0.703729 -0.691932 -0.691016 -0.676549 -0.660696 -0.628725 -0.606817 -0.586334 -0.582111 -0.577343 -0.571970 -0.555134 -0.537198 -0.531271 -0.508062 -0.501540 -0.492102 -0.484850 -0.465771 -0.457716 -0.454626 -0.448737 -0.443452 -0.432653 -0.428572 -0.422731 -0.421270 -0.416215 -0.408404 -0.404442 -0.403611 -0.401939 -0.399698 -0.394887 -0.388253 -0.385486 -0.377288 -0.366149 -0.363101 -0.360854 -0.355832 -0.353326 -0.345745 -0.343989 -0.339368 -0.336109 -0.328183 -0.322744 -0.317613 -0.315538 -0.312807 -0.307994 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0.395169 0.403343 0.407660 0.409745 0.411815 0.415634 0.415960 0.422545 0.430362 0.432406 0.434268 0.440002 0.443041 0.449698 0.453706 0.464074 0.468254 0.469860 0.475807 0.478888 0.481689 0.488815 0.494695 0.500784 0.508910 0.511820 0.518953 0.526061 0.533321 0.541739 0.551261 0.558613 0.566276 0.586469 0.590918 0.598906 0.603097 0.613779 0.616097 0.622280 0.624622 0.634248 0.649548 0.659672 0.680285 0.683540 0.706469 0.726813 0.729257 0.749805 0.754295 0.759682 0.769490 0.786705 0.796105 0.808941 0.825772 0.834648 0.840640 0.855098 0.861128 0.868812 0.876682 0.884889 0.888974 0.904884 0.914140 0.920108 0.932667 0.939949 0.950542 0.957518 0.965543 0.967607 0.973410 0.994103 0.995152 1.004058 1.015367 1.023322 1.028857 1.036161 1.041252 1.052084 1.062684 1.079546 1.084607 1.090738 1.100724 1.110045 1.125054 1.143573 1.152233 1.158643 1.170680 1.190582 1.195314 1.202708 1.221104 1.229953 1.236221 1.240373 1.254121 1.275567 1.293238 1.325980 1.350018 1.373853 1.385076 1.434290 1.440819 1.465935 1.484297 1.493100 1.506838 1.601403 1.627793 1.696332 1.756566 1.919060 7.564145 22.270016 22.286845 22.425920 22.463376 22.511873 22.518869 22.544135 22.546443 22.560106 22.570675 22.583084 22.596625 22.627770 22.630366 22.645795 22.666417 22.674892 22.685043 22.691039 22.697769 22.706260 22.755025 22.784158 31.471680 31.550337 31.586782 41.547776 41.570106 52.977975 37.167791 29.116995 29.117159 22.044550 22.045660 22.049065 15.956050 15.957577 15.959330 15.955901 15.959242 15.957187 15.957068 15.954402 15.954094 15.953465 15.954247 15.954567 15.954772 15.954281 15.957453 15.957648 15.954524 15.958203 15.954103 15.955740 15.955241 15.955685 15.957442 3.669220 2.312481 2.614287 2.048998 1.868769 1.814228 1.571355 1.396561 1.273180 1.196980 1.588603 1.650038 1.642705 1.547028 1.469270 1.598409 1.558353 1.609943 1.606094 1.666120 1.505084 1.428255 1.560124 1.548075 1.536295 1.448884 1.362659 1.423859 1.479819 2.063131 1.467226 1.090830 1.330979 1.387058 1.476398 1.381618 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1.959340 1.397260 1.612068 1.694105 1.862176 1.997894 1.731332 1.650274 2.002688 1.696991 1.547415 1.949687 1.495563 1.607166 1.746974 1.719338 1.852884 1.766593 1.863500 2.072688 1.839635 1.724759 1.753544 2.081609 1.977690 1.983029 2.199106 1.801650 1.824158 2.294089 2.117055 1.963771 2.162859 2.137664 2.105847 1.682007 1.835338 2.287566 2.124789 2.183374 1.427165 2.061722 2.577410 1.805194 2.003485 1.921132 1.916683 2.216175 1.999121 2.033583 2.099645 2.320696 2.065412 2.075447 2.121479 2.225990 2.064461 2.307320 2.272932 2.240620 2.952457 2.733758 2.602427 2.350795 2.279410 2.165389 2.147487 2.185616 2.262253 2.205883 1.961206 2.176176 2.325272 2.294199 2.274159 2.181498 2.279386 2.363727 2.411523 2.616131 2.714298 2.604649 2.769510 2.584506 2.731036 2.718173 2.880258 2.739713 2.825870 3.122826 2.812942 2.681423 2.791092 2.821883 2.898484 2.894404 2.907670 2.904823 2.972936 2.826872 3.027209 2.980441 2.999896 2.928284 2.897063 2.938571 3.002874 2.991691 2.892909 2.951605 2.716211 2.898958 2.697641 3.139662 2.850373 2.779576 2.845399 2.914439 2.704057 2.708218 2.739995 2.717775 2.750843 2.866720 2.828151 2.825175 2.857299 2.829124 2.835694 2.777274 2.800776 2.878620 2.825082 2.894351 3.016414 3.144458 3.388007 3.230876 2.995909 3.120750 4.158348 4.174805 5.063825 5.180413 6.418027 3.392991 57.408518 57.404800 57.407362 57.410117 57.393250 57.400515 57.404018 57.406256 57.403134 57.407495 57.410673 57.413921 57.403142 57.389762 57.401921 57.394491 57.381190 57.392067 57.382159 57.388966 57.396470 57.381531 57.383907 80.072719 80.072923 80.070321 105.843789 105.841751 135.434989 1.302366041195D+03 PT18388S 2017-08-31T13:38:59.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.21123 0.79126 1.29949 1.02571 1.35378 0.46902 0.23226 0.54886 0.02810 0.01316 0.02240 1.13093 0.86135 1.02516 0.90620 1.38438 1.13844 1.42067 0.48921 0.32449 0.48044 1.13243 0.85923 0.96927 0.83952 1.30986 1.05915 1.04364 0.43712 0.19627 0.36908 1.13246 0.85919 0.97208 0.85938 1.06799 1.22902 1.09833 0.33259 0.32180 0.32711 1.15902 0.83113 0.79963 0.75283 0.92471 0.95153 1.24148 0.06938 0.08673 0.43493 1.15937 0.83083 0.83115 0.75953 0.98302 1.13596 0.90901 0.12080 0.30715 0.02157 1.15909 0.83114 0.82351 0.69385 0.98735 0.96379 1.19310 0.16415 0.06588 0.47833 1.17434 0.81388 0.73230 0.52691 0.89476 0.76869 0.91010 -0.02503 -0.10102 0.01126 1.17422 0.81402 0.72014 0.66844 0.90815 0.91004 0.87184 0.15360 0.16549 0.15319 1.17422 0.81403 0.72064 0.66642 0.89894 0.91372 0.87871 0.12611 0.17133 0.15588 1.17424 0.81415 0.72837 0.63315 0.87386 0.91786 0.87558 0.09427 0.16943 0.09899 1.17426 0.81414 0.73014 0.63091 0.89854 0.92242 0.83935 0.14344 0.15078 0.07908 1.17450 0.81390 0.79121 0.23668 0.87707 0.89088 0.74255 0.13737 0.09431 0.17077 1.17425 0.81424 0.74221 0.62101 0.83311 0.82377 0.99237 0.09119 0.05562 0.21171 1.17428 0.81411 0.73212 0.62258 0.87756 0.86300 0.91783 0.11982 0.13458 0.13656 1.17434 0.81412 0.76580 0.29037 0.93501 0.85771 0.80243 -0.13026 -0.10154 0.18580 1.17424 0.81416 0.72173 0.64870 0.90465 0.88358 0.89297 0.17025 0.15430 0.13247 1.17427 0.81409 0.74567 0.53340 0.93192 0.90559 0.81587 0.17777 -0.01587 0.28122 1.17428 0.81407 0.74971 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0.22251 0.52427 0.26266 0.51763 0.23715 0.51774 0.24821 0.52002 0.26423 0.52129 0.24577 0.52117 0.24507 0.48871 0.18520 0.51963 0.22185 0.52083 0.27962 0.51405 0.24700 0.52024 0.25077 0.52141 0.24016 0.51980 0.21684 0.51477 0.23683 0.51243 0.25681 0.51703 0.23700 0.51667 0.23343 0.52024 0.21765 0.51413 0.20796 0.51443 0.22452 0.51440 0.22461 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 Br F O O N 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 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 0.004716 -0.161271 -0.215569 -0.199956 -0.251368 -0.058396 -0.360172 0.293809 -0.539142 -0.520009 -0.379891 -0.383058 0.070748 -0.359491 -0.392449 0.406220 -0.497038 -0.363934 -0.357129 -0.501700 -0.178528 -0.215341 0.100024 -0.271640 0.375230 -0.335728 -0.357479 -0.412646 -0.380368 0.322818 0.255096 0.218681 0.220196 0.258976 0.213063 0.245219 0.234049 0.215756 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0.48169 0.48882 0.49470 0.50078 0.50891 0.51182 0.51895 0.52606 0.53332 0.54174 0.55126 0.55861 0.56628 0.58647 0.59092 0.59891 0.60310 0.61378 0.61610 0.62228 0.62462 0.63425 0.64955 0.65967 0.68028 0.68354 0.70647 0.72681 0.72926 0.74981 0.75429 0.75968 0.76949 0.78671 0.79610 0.80894 0.82577 0.83465 0.84064 0.85510 0.86113 0.86881 0.87668 0.88489 0.88897 0.90488 0.91414 0.92011 0.93267 0.93995 0.95054 0.95752 0.96554 0.96761 0.97341 0.99410 0.99515 1.00406 1.01537 1.02332 1.02886 1.03616 1.04125 1.05208 1.06268 1.07955 1.08461 1.09074 1.10072 1.11005 1.12505 1.14357 1.15223 1.15864 1.17068 1.19058 1.19531 1.20271 1.22110 1.22995 1.23622 1.24037 1.25412 1.27557 1.29324 1.32598 1.35002 1.37385 1.38508 1.43429 1.44082 1.46593 1.48430 1.49310 1.50684 1.60140 1.62779 1.69633 1.75657 1.91906 7.56414 22.27002 22.28684 22.42592 22.46338 22.51187 22.51887 22.54413 22.54644 22.56011 22.57067 22.58308 22.59663 22.62777 22.63037 22.64579 22.66642 22.67489 22.68504 22.69104 22.69777 22.70626 22.75503 22.78416 31.47168 31.55034 31.58678 41.54778 41.57011 52.97797 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.21338 0.78398 1.26797 1.03907 1.35317 0.46129 0.26938 0.55866 0.02811 0.01453 0.02360 1.13099 0.86132 1.02686 0.91617 1.37246 1.13217 1.41066 0.48671 0.35904 0.49720 1.13251 0.85917 0.97315 0.85548 1.30702 1.02963 1.04312 0.44751 0.21292 0.38089 1.13253 0.85915 0.97474 0.87046 1.08121 1.19426 1.09069 0.37113 0.33587 0.31901 1.15907 0.83112 0.79973 0.76510 0.91868 0.94424 1.23658 0.07264 0.09618 0.44318 1.15940 0.83087 0.82846 0.76690 0.95296 1.15401 0.90215 0.10454 0.35637 0.04593 1.15913 0.83114 0.82353 0.70999 0.98748 0.94900 1.18592 0.16927 0.08063 0.47494 1.17441 0.81389 0.73080 0.54793 0.88946 0.75477 0.90029 -0.01146 -0.09757 0.01791 1.17428 0.81405 0.72198 0.66812 0.90548 0.90008 0.86039 0.14776 0.14748 0.14804 1.17427 0.81405 0.72166 0.67130 0.89349 0.90465 0.86888 0.11966 0.15654 0.15498 1.17431 0.81417 0.72843 0.65001 0.86798 0.90554 0.86516 0.10104 0.15873 0.11334 1.17432 0.81417 0.72997 0.64299 0.89599 0.90904 0.82931 0.15064 0.15068 0.08224 1.17457 0.81395 0.79072 0.26252 0.87356 0.87365 0.73081 0.14498 0.07521 0.17900 1.17434 0.81427 0.74013 0.64423 0.80781 0.81922 0.98153 0.08674 0.06318 0.20388 1.17434 0.81418 0.73141 0.63154 0.83620 0.86543 0.92637 0.07516 0.14430 0.16094 1.17438 0.81413 0.76560 0.30664 0.92176 0.85864 0.79793 -0.12725 -0.11185 0.18700 1.17428 0.81418 0.72185 0.65127 0.89902 0.86691 0.89487 0.16638 0.11794 0.14183 1.17430 0.81411 0.74495 0.54914 0.92757 0.89776 0.81330 0.16783 -0.00868 0.28485 1.17430 0.81407 0.74868 0.51781 0.89588 0.93733 0.80548 0.06593 0.11467 0.26931 1.17423 0.81411 0.72232 0.66635 0.90298 0.89970 0.88623 0.14936 0.13665 0.15992 1.17439 0.81405 0.75383 0.53685 0.90717 0.94018 0.76648 -0.03028 0.10501 0.21937 1.17438 0.81398 0.75296 0.55099 0.94856 0.90091 0.76563 0.16672 -0.09492 0.22805 1.17466 0.81372 0.79193 0.36640 0.75632 0.88329 0.80858 0.13355 0.02892 0.11290 1.17447 0.81404 0.74140 0.68050 0.89656 0.79166 0.85035 0.03258 -0.00590 0.27438 1.17436 0.81385 0.75155 0.48477 0.83775 0.89892 0.86939 0.06978 -0.12301 -0.07988 1.17440 0.81398 0.75341 0.57295 0.82375 0.90869 0.87378 0.21140 -0.00325 0.18263 1.17441 0.81401 0.75635 0.55853 0.80153 0.93327 0.86535 0.15232 0.11825 0.15007 1.17433 0.81410 0.74891 0.55417 0.82891 0.93622 0.86934 0.17423 0.13425 0.15055 1.17434 0.81412 0.75012 0.55568 0.84690 0.90697 0.87884 0.21846 0.04329 0.18040 1.17457 0.81395 0.78608 0.32451 0.85018 0.70688 0.91559 0.08917 0.00350 0.00454 0.51515 0.24235 0.51294 0.27343 0.51287 0.27348 0.51538 0.23875 0.51824 0.27651 0.50943 0.25296 0.50983 0.26165 0.51594 0.27077 0.51338 0.25345 0.51325 0.25095 0.48709 0.18691 0.51433 0.23938 0.51285 0.29492 0.50925 0.25610 0.51552 0.28415 0.51854 0.24541 0.51558 0.22880 0.50379 0.24521 0.50738 0.25626 0.51316 0.24216 0.51356 0.24016 0.51638 0.22942 0.50832 0.20760 0.50819 0.22802 0.50879 0.22897 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 Br F O O N 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 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 -0.013135 -0.193586 -0.241406 -0.229067 -0.266524 -0.101598 -0.371022 0.279586 -0.487645 -0.479495 -0.378710 -0.379354 0.081035 -0.335313 -0.359862 0.413016 -0.448537 -0.365120 -0.343463 -0.511858 -0.187048 -0.207275 0.129743 -0.250041 0.302522 -0.311733 -0.324084 -0.385010 -0.369134 0.331026 0.242504 0.213622 0.213650 0.245875 0.205247 0.237610 0.228518 0.213292 0.233175 0.235798 0.326001 0.246291 0.192230 0.234653 0.200333 0.236048 0.255616 0.250997 0.236363 0.244679 0.246282 0.254201 0.284079 0.263789 0.262238 0.00000 1.64018481e+00 -1.52910048e-01 -5.43769285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1689 -0.3887 -1.3821 4.4092 -164.7808 -219.1914 -181.6365 10.6943 3.2925 5.1726 23.7554 -30.6552 6.8998 10.6943 3.2925 5.1726 215.1190 -164.6566 32.5542 -4.6296 22.6154 25.6344 -28.9293 -58.0554 -14.2793 -1.9424 -9921.6743 -9350.8706 -903.7084 636.4285 38.3553 762.2693 192.4029 110.2836 171.6733 -3765.3032 -1915.2235 -1643.0364 116.6240 100.0765 81.1472 0 -1317.6947206 3.316E-9 8.97E-6 17.6615562,-22.7913635,5.1298073,7.9509139,2.4479112,3.845679 C01 [X(C23H25Br1F1N3O2)] 1.6401848 -0.15291 -0.5437693 @ 0.000001593 0.000010377 -0.000001254 0.000003345 0.000010257 -0.000000704 -0.000004294 -0.000034414 -0.000002607 0.000003470 0.000017655 -0.000019883 0.000012497 -0.000001738 -0.000009217 0.000016453 0.000002538 -0.000025201 -0.000016125 -0.000015237 0.000001726 -0.000003700 0.000002469 -0.000010312 -0.000004844 -0.000001230 -0.000012114 -0.000011878 -0.000005438 0.000017210 -0.000028583 0.000010954 0.000019954 -0.000002343 0.000004592 0.000000247 0.000012283 0.000037147 0.000010564 0.000003394 -0.000013805 0.000000469 -0.000015196 -0.000007222 0.000005547 -0.000004271 0.000006668 0.000004210 0.000005102 0.000001740 -0.000004815 0.000002926 -0.000008308 -0.000001253 -0.000003823 -0.000010996 -0.000000503 -0.000005087 -0.000005637 -0.000012829 0.000007377 0.000010549 -0.000002039 -0.000000973 0.000012847 0.000000305 -0.000001530 -0.000002702 0.000033152 0.000010840 -0.000027880 0.000003399 0.000009888 -0.000010891 -0.000008532 -0.000003956 0.000013531 0.000005014 -0.000006753 0.000014056 0.000007430 0.000004132 0.000008811 -0.000005129 -0.000001416 0.000002285 0.000002172 -0.000000961 -0.000004899 0.000002114 0.000004648 -0.000001150 0.000003895 -0.000000502 -0.000005332 0.000002395 -0.000002471 -0.000003853 -0.000001002 0.000005264 0.000004582 -0.000001042 -0.000001342 0.000002366 0.000001366 0.000005164 -0.000006406 -0.000003555 0.000002234 -0.000007896 -0.000000771 -0.000002459 -0.000007265 -0.000006570 0.000000914 -0.000002115 0.000001574 0.000000350 -0.000003353 0.000000218 -0.000000241 -0.000003719 -0.000003488 -0.000003667 0.000009835 -0.000001988 0.000002718 -0.000001161 0.000001872 -0.000003054 0.000005544 0.000003054 -0.000008342 -0.000003261 0.000000278 0.000003367 -0.000007852 0.000000923 0.000003158 -0.000003784 0.000003000 -0.000009309 0.000014014 0.000004222 0.000006022 -0.000000866 -0.000000376 0.000001894 -0.000003542 0.000001342 0.000004258 0.000000614 -0.000001623 0.000004709 0.000000027 -0.000000864 0.000000949 0.000001966 -0.000001023 0.000003102 0.000000793 0.000000909 0.000005067 0.000005739 0.000000137 449.1674031999997 AuxInfo=1/0/N:17,20,26,27,21,22,28,29,18,19,9,10,15,11,12,14,25,24,30,16,23,13,8,1,2,7,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,29.1,30.1/rA:55BrFO1O1NNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s6s9;s6s10;s3s7s8;s5s7;s6;s5;s15;s16;s16;s17;s18;s19;s4s20;s1s21s22;s23;s25;s25;s26;s27;s2s28s29;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s7;s15;s15;s17;s17;s18;s19;s20;s20;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000156386 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H25BrFN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 449.1674031999997 0 1 AuxInfo=1/0/N:17,20,26,27,21,22,28,29,18,19,9,10,15,11,12,14,25,24,30,16,23,13,8,1,2,7,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,29.1,30.1/rA:55BrFO1O1NNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s6s9;s6s10;s3s7s8;s5s7;s6;s5;s15;s16;s16;s17;s18;s19;s4s20;s1s21s22;s23;s25;s25;s26;s27;s2s28s29;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s7;s15;s15;s17;s17;s18;s19;s20;s20;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30675.inp" -scrdir="/scratch/" chk=000156386-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156386 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 79 19 16 16 14 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 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 78.9183361 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 2 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 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 (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| 0.000354 0.000085 0.086930 0.023281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.157158e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2843.6069354569 351 815 351 108 108 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 55 55 55 1.00e+00 60 F C23H25BrFN3O2 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 0 449.1674031999997 AuxInfo=1/0/N:17,20,26,27,21,22,28,29,18,19,9,10,15,11,12,14,25,24,30,16,23,13,8,1,2,7,6,5,4,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,29.1,30.1/rA:55BrFO1O1NNNCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s6s9;s6s10;s3s7s8;s5s7;s6;s5;s15;s16;s16;s17;s18;s19;s4s20;s1s21s22;s23;s25;s25;s26;s27;s2s28s29;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s7;s15;s15;s17;s17;s18;s19;s20;s20;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1172551 0.0993345 0.0568221 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= 26335 NPrTT= 133560 LenC2= 22048 LenP2D= 66561. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 351 RedAO= T EigKep= 5.99D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 339 339 339 339 339 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 1 1 -1317.19471387648 -1317.34291003742 -0.148196160935 -1317.46438090077 -0.121470863351 -1316.66731955876 0.797061342011 -1317.63130365960 -0.963984100839 -1317.68941332256 -0.058109662961 -1317.69440684674 -0.004993524179 -1317.69456064702 -0.000153800287 -1317.69461201550 -0.000051368481 -1317.69461943344 -0.000007417936 -1317.69461994574 -0.000000512303 -1317.69462000608 -0.000000060332 -1317.69462001309 -0.000000007010 -1317.69462001396 -0.000000000877 -1317.69462001404 -0.000000000082 -1317.69462001420 -0.000000000155 -1317.69462001 16 1.302366406295e+03 -8.754040396739e+03 3.290372434973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1930368661. IVT= 393757 IEndB= 393757 NGot= 2818572288 MDV= 910010556 LenX= 910010556 LenY= 909886914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 61776 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 2818571383 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1929991356. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 61776 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 6.45D+02 1.16D+01. AX will form 168 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 1.74D+02 2.65D+00. 165 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 1.04D+00 1.63D-01. 165 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 9.01D-04 3.21D-03. 113 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 1.41D-07 2.60D-05. 14 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 1.00D-11 2.24D-07. 3 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 2.80D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 793 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.893 51.953 314.066 -7.934 11.344 183.789 630.313 124.813 579.286 -14.076 49.699 339.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8455.300S 2017-08-31T13:56:53.000+02:00 -24.28592 -18.75811 -18.75082 -14.05067 -14.04058 -13.99041 -10.01720 -10.00820 -9.99836 -9.99391 -9.97282 -9.96524 -9.95377 -9.93754 -9.93395 -9.93305 -9.93233 -9.93034 -9.92215 -9.92099 -9.91966 -9.91832 -9.91722 -9.91469 -9.91413 -9.90796 -9.90647 -9.90582 -9.89735 -1.11519 -0.96965 -0.95283 -0.91716 -0.84910 -0.84154 -0.80614 -0.79290 -0.75189 -0.73619 -0.72305 -0.70620 -0.70373 -0.69192 -0.69101 -0.67654 -0.66069 -0.62872 -0.60681 -0.58634 -0.58211 -0.57734 -0.57197 -0.55513 -0.53719 -0.53127 -0.50806 -0.50154 -0.49210 -0.48485 -0.46577 -0.45772 -0.45463 -0.44873 -0.44345 -0.43265 -0.42857 -0.42272 -0.42127 -0.41622 -0.40839 -0.40445 -0.40361 -0.40193 -0.39969 -0.39488 -0.38824 -0.38548 -0.37729 -0.36615 -0.36310 -0.36085 -0.35584 -0.35333 -0.34575 -0.34399 -0.33937 -0.33611 -0.32818 -0.32274 -0.31762 -0.31554 -0.31280 -0.30800 -0.30406 -0.30116 -0.29292 -0.28883 -0.28141 -0.25467 -0.25121 -0.24458 -0.23964 -0.23838 -0.23471 -0.21832 -0.20799 -0.17877 -0.16835 -0.10131 -0.06389 -0.05079 -0.04270 -0.03878 -0.03182 -0.01484 0.03130 0.03614 0.04086 0.04807 0.05403 0.05772 0.06612 0.07062 0.07743 0.08513 0.08611 0.08887 0.09012 0.09366 0.10087 0.10386 0.10554 0.11880 0.12128 0.12632 0.12815 0.13251 0.13464 0.14046 0.14231 0.14477 0.14553 0.15180 0.15300 0.15946 0.16063 0.16460 0.16854 0.16957 0.17791 0.17846 0.18922 0.19435 0.19508 0.19937 0.20123 0.20190 0.20953 0.21179 0.21511 0.22635 0.22973 0.23070 0.23620 0.24435 0.24831 0.25520 0.25760 0.26507 0.26713 0.27087 0.27805 0.27961 0.28936 0.29218 0.29583 0.29785 0.30226 0.30935 0.31398 0.32259 0.32547 0.32802 0.33409 0.33782 0.34047 0.34229 0.34916 0.35176 0.35526 0.35758 0.35946 0.36137 0.36489 0.36959 0.37087 0.37718 0.37906 0.38373 0.38610 0.39255 0.39516 0.40334 0.40766 0.40974 0.41182 0.41562 0.41597 0.42255 0.43036 0.43243 0.43430 0.43998 0.44304 0.44971 0.45371 0.46408 0.46826 0.46985 0.47580 0.47886 0.48168 0.48878 0.49470 0.50078 0.50892 0.51184 0.51895 0.52605 0.53334 0.54174 0.55127 0.55867 0.56627 0.58648 0.59093 0.59890 0.60309 0.61379 0.61607 0.62230 0.62463 0.63424 0.64955 0.65960 0.68030 0.68352 0.70645 0.72683 0.72923 0.74978 0.75432 0.75969 0.76948 0.78670 0.79611 0.80895 0.82577 0.83466 0.84063 0.85510 0.86111 0.86882 0.87668 0.88488 0.88895 0.90487 0.91416 0.92010 0.93267 0.93991 0.95055 0.95751 0.96553 0.96761 0.97337 0.99411 0.99516 1.00407 1.01535 1.02332 1.02885 1.03616 1.04123 1.05208 1.06270 1.07957 1.08460 1.09074 1.10072 1.11005 1.12505 1.14355 1.15219 1.15866 1.17066 1.19057 1.19529 1.20270 1.22110 1.22993 1.23620 1.24038 1.25413 1.27556 1.29324 1.32597 1.35001 1.37385 1.38508 1.43429 1.44081 1.46591 1.48429 1.49309 1.50685 1.60139 1.62779 1.69633 1.75658 1.91905 7.56418 22.27001 22.28686 22.42593 22.46337 22.51187 22.51888 22.54414 22.54643 22.56010 22.57068 22.58309 22.59664 22.62778 22.63038 22.64580 22.66641 22.67489 22.68504 22.69106 22.69778 22.70627 22.75502 22.78417 31.47168 31.55031 31.58678 41.54777 41.57010 52.97797 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 Br F O O N 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 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 -0.013088 -0.193572 -0.241436 -0.228970 -0.266648 -0.101565 -0.370960 0.280218 -0.487716 -0.479484 -0.378925 -0.379123 0.080816 -0.335426 -0.360121 0.413179 -0.448490 -0.365136 -0.343559 -0.511415 -0.187025 -0.207337 0.129361 -0.250097 0.302783 -0.311900 -0.324089 -0.384992 -0.369116 0.331004 0.242495 0.213595 0.213568 0.245831 0.205261 0.237646 0.228464 0.213210 0.233181 0.235821 0.325995 0.246391 0.192230 0.234637 0.200333 0.236055 0.255646 0.250921 0.236288 0.244673 0.246319 0.254202 0.284069 0.263779 0.262218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br F O O N 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 -0.013088 -0.193572 -0.241436 -0.228970 -0.266648 -0.101565 -0.044965 0.280218 -0.031626 -0.020086 0.063983 0.062551 0.080816 0.133576 0.078501 0.413179 -0.013520 -0.129080 -0.087913 -0.024206 0.057647 0.038982 0.129361 -0.250097 0.302783 -0.057698 -0.040020 -0.121213 -0.106898 0.331004 0.00000 -1.38093980e+00 9.25670105e-01 4.95062497e-01 3.61893206e+02 5.19533659e+01 3.14066150e+02 -7.93359866e+00 1.13438702e+01 1.83788729e+02 -9.2721 -6.6285 -0.0003 -0.0002 0.0004 1.9904 5.9021 9.0293 16.2247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.0312 8.2371 16.1482 28.9152 38.9558 49.4703 59.0467 82.5909 87.3710 99.6851 106.8486 123.4811 146.1340 156.2588 178.2037 194.9851 205.9975 211.1136 216.7440 266.7521 278.2373 280.7389 289.5166 291.9203 308.3528 314.9956 345.5341 371.1325 376.6368 391.9441 396.5735 410.5867 422.0071 422.9433 456.9680 468.4249 473.4365 493.7245 511.8186 531.1988 553.8647 560.0544 565.7228 588.2080 622.5573 624.4635 656.3383 673.7408 693.6284 699.0879 715.9332 720.7305 724.0008 746.1623 791.2077 798.0447 804.1817 818.1232 822.9057 830.7061 840.0338 852.1847 876.9342 920.2471 927.4649 940.9514 950.1286 955.8469 962.9671 976.0769 982.0732 984.7938 990.5136 1004.6756 1012.9749 1031.3648 1039.9422 1047.3819 1073.3123 1077.8111 1082.6776 1093.9415 1104.4675 1114.3871 1120.6416 1124.4020 1143.5612 1153.9170 1157.0745 1176.7072 1180.7359 1186.4424 1191.9842 1201.3584 1206.3824 1213.3402 1233.6920 1241.4629 1268.1408 1276.5380 1289.6858 1297.9001 1300.0836 1311.0766 1325.7900 1331.0921 1334.6813 1346.0605 1347.8109 1354.2631 1364.5082 1367.9847 1376.1205 1379.5155 1391.1801 1408.6987 1412.8234 1413.7142 1420.6918 1457.8417 1461.7141 1467.1890 1471.6001 1478.4154 1488.8901 1489.3769 1489.5833 1523.0113 1561.9773 1571.8819 1599.6402 1610.7052 1612.5441 1664.2770 2870.4158 2900.0229 2904.2031 2909.8986 2941.0713 2965.8923 2998.6708 3004.3844 3007.0979 3019.7459 3032.5337 3041.0981 3044.2515 3062.9016 3073.3893 3080.3812 3147.7230 3152.4517 3153.1679 3157.6052 3168.6924 3174.7304 3175.1150 3179.5923 3585.4160 9.0388 9.4585 7.4185 5.1747 5.7263 5.2390 4.7890 4.8633 5.0483 6.2140 8.6083 4.8107 5.7258 3.1515 4.9526 5.5630 2.6878 5.1745 3.2109 3.0953 2.6407 5.7706 5.3759 5.1838 2.9904 3.0825 2.9390 4.6073 4.5059 2.6732 3.8940 2.9546 4.4301 3.4358 3.7657 3.5317 3.1363 3.0668 2.8136 2.4475 1.1840 3.6495 3.0007 4.9272 7.0605 7.1894 3.7255 6.5783 2.6566 3.2094 6.8470 6.4454 3.7811 3.2954 1.5217 4.6434 1.5564 1.4753 1.3631 1.6493 2.9829 1.8372 2.9252 3.0022 1.3255 2.2469 1.6929 1.3122 1.7910 4.4051 3.6834 2.4891 1.5523 2.5296 2.9810 1.5901 1.8490 2.1631 2.4478 2.2985 1.4471 2.1683 1.3579 2.9546 4.3323 1.6867 2.0271 1.7457 1.8892 1.1169 2.6508 1.2625 1.1298 2.1333 1.1654 2.0498 1.9390 1.9279 1.4530 1.2732 1.2813 1.5330 1.7581 1.4372 1.3160 2.0127 1.3780 1.5522 1.5352 1.4944 1.3823 3.1842 2.7006 5.2524 1.4387 3.2796 1.2434 2.0118 2.5716 1.0871 1.0843 1.0795 1.1245 1.0806 1.1674 2.5727 2.2794 1.1038 7.1978 7.7989 7.1384 6.1188 7.1877 7.7681 1.0712 1.0707 1.0685 1.0548 1.1081 1.0597 1.0648 1.0634 1.0655 1.0960 1.0905 1.0901 1.0892 1.0982 1.0983 1.0972 1.0871 1.0886 1.0882 1.0890 1.0960 1.0961 1.0965 1.0974 1.0792 0.0000 0.0004 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