Gaussian 09 GINC-KIMIK2021 CBGUSER 000180990 EM64L-G09RevD.01 19-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 479.6220999999997 0 1 AuxInfo=1/0/N:25,21,31,29,30,23,20,27,28,24,12,13,14,15,19,17,9,18,10,16,26,22,11,7,8,1,2,4,5,3,6/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:53BrClOO1OOCCCC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7s8;s7;s3s4s7;s10;s10;s12;s13;s5s14s15;s3;s17;s18;s18;s5;s6s19;s20;s22s23;s21;s6;s26;s26;s27;s28;s29s30;s9;s9;s12;s13;s14;s15;s17;s17;s19;s20;s21;s21;s23;s24;s25;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21356.inp" -scrdir="/scratch/" chk=000180990.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180990 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 79 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 6 6 7 7 7 7 8 9 9 10 10 12 12 13 13 14 14 15 15 17 17 17 18 18 19 19 20 20 21 21 21 22 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 8 8 11 17 11 16 21 22 26 8 9 10 11 9 32 33 12 13 14 34 15 35 16 36 16 37 18 38 39 19 20 22 40 23 41 25 42 43 24 24 44 45 46 47 48 27 28 29 49 30 50 31 51 31 52 53 1.9229 1.7309 1.371 1.4648 1.2055 1.3692 1.4665 1.3917 1.3996 1.5366 1.5286 1.4851 1.5131 1.5065 1.095 1.0937 1.4016 1.4082 1.3966 1.0934 1.3874 1.0912 1.4023 1.0844 1.4136 1.0878 1.5044 1.1068 1.1074 1.4015 1.4004 1.397 1.0897 1.4014 1.0878 1.5152 1.1033 1.1034 1.4056 1.3936 1.0906 1.0877 1.0959 1.0995 1.0994 1.3984 1.4023 1.3972 1.0889 1.3958 1.0874 1.3993 1.091 1.4007 1.0898 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 22 8 8 9 9 10 1 1 1 2 2 7 7 8 8 32 7 7 12 3 3 4 10 10 14 10 10 15 12 12 16 13 13 16 5 5 14 3 3 3 18 18 38 17 17 19 18 18 22 18 18 23 5 5 5 25 25 42 6 6 19 20 20 24 22 22 23 21 21 21 46 46 47 6 6 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 3 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 21 26 10 11 10 11 11 2 7 9 7 9 32 33 32 33 33 12 13 13 4 7 7 14 34 34 15 35 35 16 36 36 16 37 37 14 15 15 18 38 39 38 39 39 19 20 20 22 40 40 23 41 41 25 42 43 42 43 43 19 24 24 24 44 44 23 45 45 46 47 48 47 48 48 27 28 28 29 49 49 30 50 50 31 51 51 31 52 52 30 53 53 117.987 118.4197 119.9605 120.3856 116.6512 120.9664 116.8941 112.9877 113.5426 118.2153 119.1925 117.4587 118.2374 119.5262 119.2152 120.3467 119.4217 110.0408 119.7683 120.0522 120.1775 123.2673 108.3205 128.412 120.5276 119.6554 119.816 120.2534 119.7913 119.9546 118.5361 119.6819 121.7819 118.8285 121.8514 119.32 125.5223 112.803 121.6747 105.8421 103.9516 110.1168 112.4375 113.9859 109.9371 118.9897 120.43 120.5766 118.2042 120.13 121.6626 119.88 120.4649 119.6548 102.9984 108.3171 108.3262 112.9306 112.9201 110.8645 124.0648 113.3957 122.3968 120.8077 119.6068 119.5842 118.1282 119.9053 121.9663 111.4224 111.2906 111.3127 108.0822 108.1002 106.4215 123.2235 113.8612 122.7244 118.033 121.0787 120.8831 117.9887 120.0918 121.9177 120.5159 119.3331 120.1503 120.5058 119.5807 119.9133 120.2293 119.9201 119.8498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 21 21 16 16 16 26 26 22 22 10 10 11 11 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 2 2 7 7 13 13 7 7 12 12 10 10 34 34 10 10 35 35 12 12 36 36 13 13 37 37 3 3 38 38 39 39 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 5 5 5 42 42 42 43 43 43 6 6 19 19 20 20 44 44 6 6 28 28 6 6 27 27 26 26 49 49 26 26 50 50 27 27 51 51 28 28 52 52 3 3 3 3 3 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 11 11 17 17 17 16 16 21 21 21 22 22 26 26 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 4 7 18 38 39 14 15 25 42 43 19 24 27 28 1 2 1 2 32 33 32 33 12 13 12 13 12 13 3 4 3 4 3 4 32 33 32 33 14 34 14 34 15 35 15 35 16 36 16 36 16 37 16 37 5 15 5 15 5 14 5 14 19 20 19 20 19 20 22 40 22 40 23 41 23 41 6 24 6 24 24 44 24 44 46 47 48 46 47 48 46 47 48 23 45 23 45 22 45 22 45 29 49 29 49 30 50 30 50 31 51 31 51 31 52 31 52 30 53 30 53 29 53 29 53 7.4543 -172.6735 123.2437 -118.1166 -0.395 -0.3376 179.5988 -179.8189 60.3383 -59.9841 -27.7163 156.5445 -40.2897 144.6135 140.6174 -1.5359 -2.5909 -144.7443 -140.5135 -0.3413 4.0772 144.2494 -58.8049 121.6999 -128.5046 52.0001 85.6426 -93.8526 76.9428 -103.1935 143.7445 -36.3919 -68.9178 110.9459 -1.3533 -143.173 143.6711 1.8515 179.9441 -0.4325 -0.5613 179.0621 179.9379 0.2503 0.4447 -179.2429 0.2661 -179.8834 -179.3567 0.4938 -0.0402 -179.9083 179.6469 -0.2212 -179.9249 0.1441 0.2279 -179.7031 179.8041 -0.2568 -0.3244 179.6147 45.3149 -135.3772 -67.5354 111.7725 166.4838 -14.2083 179.8328 -0.8047 0.5259 179.8884 -179.0936 1.136 0.2033 -179.5671 -176.1716 -0.8037 4.4762 179.8441 -0.6949 179.7098 179.0774 -0.5179 179.8944 59.1818 -59.3547 -63.4984 175.7889 57.2525 63.2815 -57.4312 -175.9676 176.1507 -3.6781 0.3309 -179.4979 0.4298 -179.7451 -179.9749 -0.1498 -174.9985 4.1765 -0.3298 178.8452 175.0495 -4.4707 -0.075 -179.5952 0.3054 -179.9756 -178.8713 0.8478 0.509 -179.6642 -179.9801 -0.1532 0.1171 179.7772 -179.5997 0.0604 -0.537 179.8027 179.6368 -0.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 284 318 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 53 53 53 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= 27261 NPrTT= 137727 LenC2= 22396 LenP2D= 66894. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 363 RedAO= T EigKep= 5.90D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00201 0.00564 0.00824 0.00968 0.01158 0.01294 0.01629 0.01687 0.01984 0.02008 0.02033 0.02051 0.02058 0.02069 0.02077 0.02077 0.02080 0.02089 0.02093 0.02097 0.02100 0.02102 0.02104 0.02106 0.02108 0.02110 0.02112 0.02116 0.02118 0.02123 0.02128 0.02152 0.02164 0.02256 0.02361 0.02648 0.03050 0.03354 0.03797 0.04017 0.04296 0.05383 0.05473 0.05695 0.05780 0.05793 0.06267 0.06486 0.07516 0.09336 0.11023 0.11630 0.11915 0.13500 0.14639 0.15220 0.15774 0.15907 0.15977 0.15989 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16016 0.16032 0.16052 0.16097 0.17453 0.17815 0.19227 0.21931 0.21983 0.22004 0.22011 0.22076 0.22676 0.22995 0.23090 0.23215 0.23447 0.23505 0.23800 0.24017 0.24551 0.24905 0.25056 0.25165 0.25373 0.25583 0.26293 0.27083 0.27429 0.29040 0.30150 0.30458 0.30852 0.31829 0.32847 0.32946 0.33300 0.33316 0.33434 0.33743 0.33759 0.34048 0.34119 0.34246 0.34351 0.34433 0.34655 0.34686 0.34739 0.34817 0.34867 0.34989 0.35065 0.35077 0.35085 0.35114 0.35184 0.35288 0.35545 0.36789 0.40850 0.41068 0.41579 0.41643 0.41698 0.41951 0.44334 0.44510 0.45017 0.45209 0.45389 0.45585 0.45670 0.45731 0.45830 0.46186 0.46340 0.46768 0.47242 0.49287 0.50840 0.52559 0.64762 0.97884 RFO step: Lambda=-1.51742092D-08. 1 2 0.00087637 0.00000067 0.00000014 0.00000001 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 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 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2.09243 2.08543 2.07776 2.07914 2.12625 1.92141 1.93129 1.93146 1.89394 1.89401 1.89074 2.14019 2.02519 2.11504 2.07658 2.10724 2.09930 2.08020 2.07861 2.12436 2.10445 2.07741 2.10127 2.10244 2.08442 2.09633 2.08754 2.09717 2.09844 0.10019 -3.04682 1.60869 -2.58276 -0.53890 0.00090 -3.14037 -3.13545 1.04274 -1.03089 -0.60033 2.60938 -0.65526 2.56540 2.47037 -0.01581 -0.11298 -2.59916 -2.49600 0.02639 0.03170 2.55409 -1.18302 1.99325 -2.37425 0.80203 1.39644 -1.71047 1.96959 -1.17747 3.09127 -0.05579 -0.63729 2.49883 0.09498 -2.44446 2.54474 0.00530 -3.11172 0.03011 -0.00443 3.13740 3.10684 -0.02882 -0.00096 -3.13662 0.00703 -3.13413 -3.13480 0.00723 0.00365 -3.13751 3.13933 -0.00183 3.13769 -0.00424 -0.00435 3.13690 3.14025 -0.00103 -0.00176 3.14014 0.87356 -2.27813 -1.11112 2.02038 2.99288 -0.15881 -3.13222 -0.01103 0.01937 3.14056 -3.11807 0.03707 0.01336 -3.11468 -3.10905 -0.03874 0.05306 3.12337 -0.02757 3.13566 3.10044 -0.01952 -3.14005 1.04965 -1.04636 -1.05782 3.13188 1.03586 1.06043 -1.03305 -3.12907 3.09942 -0.05118 0.02469 -3.12590 0.00867 -3.12367 3.12871 -0.00363 -3.07487 0.05368 -0.01633 3.11222 3.07319 -0.06429 0.00944 -3.12804 0.00991 3.13947 -3.11870 0.01086 0.00399 -3.13902 3.14136 -0.00165 0.00316 3.13585 -3.12624 0.00645 -0.01022 3.14029 3.13280 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.004168 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.201577e-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 1 2 3 3 4 5 5 6 6 7 7 7 7 8 9 9 10 10 12 12 13 13 14 14 15 15 17 17 17 18 18 19 19 20 20 21 21 21 22 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 8 8 11 17 11 16 21 22 26 8 9 10 11 9 32 33 12 13 14 34 15 35 16 36 16 37 18 38 39 19 20 22 40 23 41 25 42 43 24 24 44 45 46 47 48 27 28 29 49 30 50 31 51 31 52 53 1.9848 1.8505 1.3878 1.5037 1.2517 1.4012 1.4777 1.4164 1.4221 1.5561 1.5561 1.5082 1.5249 1.5059 1.0945 1.0935 1.4141 1.4185 1.41 1.0949 1.4064 1.0962 1.4193 1.0937 1.4175 1.0941 1.5152 1.1026 1.1029 1.4157 1.415 1.4104 1.0944 1.415 1.0954 1.5261 1.1094 1.1094 1.4135 1.4105 1.0952 1.094 1.1052 1.1033 1.1033 1.4149 1.4115 1.4129 1.0946 1.4127 1.0941 1.4152 1.0958 1.4151 1.0957 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 16 22 8 8 9 9 10 1 1 1 2 2 7 7 8 8 32 7 7 12 3 3 4 10 10 14 10 10 15 12 12 16 13 13 16 5 5 14 3 3 3 18 18 38 17 17 19 18 18 22 18 18 23 5 5 5 25 25 42 6 6 19 20 20 24 22 22 23 21 21 21 46 46 47 6 6 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 3 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 21 26 10 11 10 11 11 2 7 9 7 9 32 33 32 33 33 12 13 13 4 7 7 14 34 34 15 35 35 16 36 36 16 37 37 14 15 15 18 38 39 38 39 39 19 20 20 22 40 40 23 41 41 25 42 43 42 43 43 19 24 24 24 44 44 23 45 45 46 47 48 47 48 48 27 28 28 29 49 49 30 50 50 31 51 51 31 52 52 30 53 53 116.7487 117.9162 120.527 120.3671 115.5347 120.4277 113.6492 116.2612 110.8775 121.2914 120.0432 117.851 117.7828 115.8079 117.9029 117.0989 117.215 116.3682 121.3302 119.8797 118.7609 124.1125 110.8898 124.9969 121.0848 119.6354 119.2798 120.8992 119.7345 119.3654 119.5148 119.2586 121.2266 119.8058 121.5018 118.6924 124.6189 115.4477 119.9334 110.107 102.6039 109.0795 112.4006 111.8143 110.4191 119.2602 120.832 119.9052 119.5818 119.9218 120.4861 119.8282 119.9606 120.2066 106.7753 109.3424 109.3833 111.3686 111.3282 108.6047 122.6878 116.2145 120.9809 120.6153 119.8869 119.4864 119.0464 119.1271 121.8245 110.0904 110.6544 110.6646 108.5145 108.5188 108.3302 122.6171 116.0396 121.1844 118.9795 120.7329 120.2833 119.1854 119.0982 121.716 120.5747 119.0282 120.3936 120.4606 119.4279 120.1114 119.6084 120.1579 120.2317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 11 11 11 21 21 16 16 16 26 26 22 22 10 10 11 11 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 2 2 7 7 13 13 7 7 12 12 10 10 34 34 10 10 35 35 12 12 36 36 13 13 37 37 3 3 38 38 39 39 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 5 5 5 42 42 42 43 43 43 6 6 19 19 20 20 44 44 6 6 28 28 6 6 27 27 26 26 49 49 26 26 50 50 27 27 51 51 28 28 52 3 3 3 3 3 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 11 11 17 17 17 16 16 21 21 21 22 22 26 26 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 4 7 18 38 39 14 15 25 42 43 19 24 27 28 1 2 1 2 32 33 32 33 12 13 12 13 12 13 3 4 3 4 3 4 32 33 32 33 14 34 14 34 15 35 15 35 16 36 16 36 16 37 16 37 5 15 5 15 5 14 5 14 19 20 19 20 19 20 22 40 22 40 23 41 23 41 6 24 6 24 24 44 24 44 46 47 48 46 47 48 46 47 48 23 45 23 45 22 45 22 45 29 49 29 49 30 50 30 50 31 51 31 51 31 52 31 52 30 53 30 53 29 53 29 5.7472 -174.5617 92.1617 -147.991 -30.8863 0.0509 -179.9341 -179.6361 59.7572 -59.0549 -34.3225 149.5768 -37.6287 146.9081 141.5467 -0.9032 -6.4742 -148.9241 -143.0172 1.5035 1.8072 146.3278 -67.7841 114.2054 -136.0306 45.9588 80.0157 -97.9949 112.8697 -67.4425 177.1387 -3.1735 -36.497 143.1908 5.4426 -140.0611 145.7995 0.2959 -178.2881 1.725 -0.2559 179.7572 178.0092 -1.6507 -0.0523 -179.7122 0.402 -179.5732 -179.611 0.4138 0.2086 -179.7667 179.8698 -0.1055 179.7752 -0.2404 -0.2501 179.7342 179.9249 -0.0608 -0.099 179.9152 50.0185 -130.5649 -63.6993 115.7173 171.4496 -9.1338 -179.4711 -0.6357 1.1068 179.9422 -178.647 2.128 0.7659 -178.4592 -178.135 -2.2157 3.0363 178.9557 -1.578 179.6604 177.6452 -1.1165 -179.9132 60.1385 -59.9529 -60.611 179.4406 59.3493 60.7578 -59.1906 -179.2819 177.5851 -2.9309 1.4129 -179.1032 0.4957 -178.9738 179.2623 -0.2072 -176.1701 3.0831 -0.9355 178.3178 176.0739 -3.6903 0.5406 -179.2236 0.5677 179.8785 -178.689 0.6218 0.2288 -179.8518 179.9866 -0.094 0.1812 179.6695 -179.1202 0.368 -0.5855 179.9267 179.4956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 479.6220999999997 AuxInfo=1/0/N:25,21,31,29,30,23,20,27,28,24,12,13,14,15,19,17,9,18,10,16,26,22,11,7,8,1,2,4,5,3,6/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:53BrClOO1OOCCCC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7s8;s7;s3s4s7;s10;s10;s12;s13;s5s14s15;s3;s17;s18;s18;s5;s6s19;s20;s22s23;s21;s6;s26;s26;s27;s28;s29s30;s9;s9;s12;s13;s14;s15;s17;s17;s19;s20;s21;s21;s23;s24;s25;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1493131 0.0885430 0.0726261 -10.03837 -10.01991 -9.96742 -9.96536 -9.96441 -9.96030 -9.95984 -9.95435 -9.93109 -9.92088 -9.91648 -9.90930 -9.90930 -9.90895 -9.90758 -9.90653 -9.90639 -9.90596 -9.90490 -9.90418 -9.90416 -9.90415 -9.90246 -9.90205 -9.89378 -9.20281 -7.02863 -7.01441 -7.01403 -1.03830 -0.99694 -0.98393 -0.95744 -0.87807 -0.79744 -0.79428 -0.78255 -0.77703 -0.75262 -0.72352 -0.71761 -0.69705 -0.68926 -0.68568 -0.67759 -0.66776 -0.65231 -0.60464 -0.58755 -0.58207 -0.56330 -0.55962 -0.54900 -0.53992 -0.53495 -0.52486 -0.50558 -0.49848 -0.49303 -0.47914 -0.47170 -0.46160 -0.44033 -0.43983 -0.43727 -0.43589 -0.42543 -0.41976 -0.41685 -0.41286 -0.40347 -0.39916 -0.39424 -0.38754 -0.38665 -0.38405 -0.38276 -0.36905 -0.36295 -0.36009 -0.35870 -0.35658 -0.35296 -0.34925 -0.33499 -0.33288 -0.33064 -0.32502 -0.32398 -0.32156 -0.31492 -0.31416 -0.30511 -0.29807 -0.29179 -0.28932 -0.28450 -0.27662 -0.27161 -0.26160 -0.25850 -0.24713 -0.24164 -0.23486 -0.23291 -0.22962 -0.22723 -0.19325 -0.19264 -0.06531 -0.05245 -0.04927 -0.04101 -0.03865 -0.03601 -0.02496 -0.02145 0.00392 0.03644 0.04959 0.05188 0.05595 0.06191 0.07007 0.07414 0.08321 0.08710 0.09179 0.09462 0.09926 0.10528 0.10697 0.10943 0.11359 0.12010 0.13049 0.13270 0.13702 0.14155 0.14535 0.14895 0.15107 0.15413 0.15667 0.16200 0.16388 0.16491 0.16950 0.17328 0.17354 0.18628 0.18745 0.18807 0.19108 0.19824 0.20557 0.21107 0.21372 0.21766 0.22167 0.22887 0.23675 0.24102 0.24781 0.25023 0.25849 0.26091 0.26365 0.26786 0.27344 0.27425 0.27726 0.28067 0.28635 0.28971 0.29163 0.29477 0.30083 0.30276 0.31130 0.31182 0.31202 0.32258 0.32842 0.33093 0.33610 0.33976 0.34539 0.35069 0.35598 0.35736 0.36071 0.36501 0.36601 0.37063 0.37331 0.37442 0.37722 0.37963 0.38357 0.39014 0.39206 0.39480 0.39689 0.40577 0.40727 0.40859 0.41101 0.41424 0.41774 0.42146 0.42483 0.43054 0.43489 0.43893 0.44485 0.44929 0.45010 0.45192 0.45889 0.46266 0.46457 0.48013 0.48524 0.49125 0.49964 0.50380 0.51055 0.51620 0.52568 0.53168 0.53745 0.54475 0.54676 0.56349 0.56956 0.57631 0.59162 0.59816 0.60206 0.60894 0.62499 0.62879 0.63512 0.63877 0.64223 0.64936 0.65007 0.65774 0.66062 0.67460 0.67816 0.69515 0.71724 0.72093 0.73126 0.74034 0.75956 0.76776 0.77634 0.78565 0.78767 0.81196 0.81770 0.83131 0.83815 0.86072 0.86554 0.87314 0.89729 0.90586 0.91375 0.92154 0.92371 0.92465 0.93124 0.93614 0.94946 0.95208 0.96085 0.97466 0.98204 1.00710 1.00890 1.01539 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1.8770 -2.2593 1.1068 3.1389 -184.7367 -183.8395 -198.5368 -12.1768 -4.4115 -4.5384 4.3010 5.1982 -9.4991 -12.1768 -4.4115 -4.5384 26.4503 -138.7067 123.8451 55.1066 -9.1486 57.5896 26.5747 -17.1515 20.9944 -25.2646 -11283.0043 -5664.6911 -2863.0505 -179.8390 -453.5138 219.6316 -251.9336 -558.2605 -152.2300 -2616.0392 -2495.3809 -1455.6150 -120.6599 -225.6343 -15.9917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479.6220999999997 AuxInfo=1/0/N:25,21,31,29,30,23,20,27,28,24,12,13,14,15,19,17,9,18,10,16,26,22,11,7,8,1,2,4,5,3,6/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:53BrClOO1OOCCCC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7s8;s7;s3s4s7;s10;s10;s12;s13;s5s14s15;s3;s17;s18;s18;s5;s6s19;s20;s22s23;s21;s6;s26;s26;s27;s28;s29s30;s9;s9;s12;s13;s14;s15;s17;s17;s19;s20;s21;s21;s23;s24;s25;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1333751 0.0858915 0.0722715 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= 348 348 349 349 349 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 27261 NPrTT= 137727 LenC2= 22326 LenP2D= 66475. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 363 RedAO= T EigKep= 6.24D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 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= 348 349 349 349 349 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -1737.88554446170 -1737.89082382151 -0.005279359815 -1738.16503135203 -0.274207530514 -1737.40263849891 0.762392853117 -1738.32214777311 -0.919509274197 -1738.37688310156 -0.054735328451 -1738.38474535611 -0.007862254550 -1738.38564663584 -0.000901279727 -1738.38571234130 -0.000065705461 -1738.38572511159 -0.000012770294 -1738.38572556593 -0.000000454339 -1738.38572564776 -0.000000081828 -1738.38572566111 -0.000000013347 -1738.38572566258 -0.000000001470 -1738.38572566283 -0.000000000256 -1738.38572566282 0.000000000011 -1738.38572566 16 1.723574366469e+03 -1.033895712058e+04 3.741456792340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 418319 IEndB= 418319 NGot= 939524096 MDV= 939254550 LenX= 939254550 LenY= 939122340 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. 7.38480355e-01 -8.88864493e-01 4.35464879e-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 35 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.022547534 0.006824857 -0.005738767 0.016003939 -0.033306522 -0.033897632 0.006646729 -0.014639426 -0.003752458 -0.001149539 0.066209094 0.022341571 0.011461172 -0.006462845 0.004353992 -0.003935179 -0.003773458 -0.001523223 -0.003925045 0.007986340 0.001704388 0.002171917 0.023872110 0.023953118 0.007485021 0.018260075 -0.001946836 -0.001121481 0.000190175 -0.002165678 0.006800179 -0.046369649 -0.024883799 -0.007503184 -0.002518910 0.000596313 -0.001865232 0.008534058 -0.001810533 -0.001361715 -0.004258309 0.000607720 -0.000162443 -0.001380776 0.000656826 0.005207747 0.011628881 0.000212213 -0.001687014 -0.002727214 0.009946508 0.002525413 0.006296190 0.008808264 0.001701973 -0.003482840 0.001067289 -0.000563505 0.005570070 0.003138405 0.006530080 0.007086995 0.001187560 -0.010188527 -0.001029007 -0.001868536 -0.011180990 0.006670927 0.000867012 -0.000496258 0.001437205 0.000713662 0.005462164 -0.006741384 0.002598500 -0.008366940 -0.007736574 0.004474262 -0.000884042 0.006344260 -0.001050007 0.000546966 -0.000719578 -0.000629244 0.008639370 0.004392576 -0.005902696 0.001183068 -0.011957154 0.001018323 0.007933010 -0.005938883 -0.004662973 -0.006236576 -0.002491407 0.002463964 0.001308141 -0.006617236 -0.001290991 -0.000269270 -0.000338281 0.000127081 0.000055277 0.003254045 -0.000732997 -0.000469969 -0.006231994 0.000411200 0.003683016 -0.000118579 0.001231542 -0.003310505 0.002199399 0.001939346 -0.001087936 -0.003120282 -0.000520060 0.001046409 -0.001269018 -0.000034607 0.000898969 0.004725036 0.002444734 -0.001461597 -0.005075169 -0.000984963 -0.002074610 -0.004812120 0.000974343 -0.002917837 0.001879440 -0.000027196 -0.002168404 -0.002564254 -0.001927510 0.000009361 -0.006321401 0.000730462 -0.002310837 0.001292813 0.002954274 -0.000067132 0.000492810 -0.003969845 -0.000362455 0.002757679 -0.000697051 -0.003478751 -0.000468392 0.002210744 0.001501194 0.001434892 -0.001459166 0.000407787 -0.004163145 0.000247217 0.003945605 -0.002706121 -0.002504062 0.066209094 0.009730061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1738.41150173304 -1738.41151150996 -0.000009776922 -1738.41151137431 0.000000135648 -1738.41151156729 -0.000000192978 -1738.41151157139 -0.000000004102 -1738.41151157507 -0.000000003674 -1738.41151157523 -0.000000000157 -1738.41151157523 -0.000000000008 -1738.41151158 8 1.721965080433e+03 -1.022869644560e+04 3.687380775998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 418319 IEndB= 418319 NGot= 939524096 MDV= 939254550 LenX= 939254550 LenY= 939122340 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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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 -100.715539 -18.817035 -18.804132 -18.793384 -18.772732 -10.044063 -10.030384 -9.974097 -9.970582 -9.968881 -9.967483 -9.965702 -9.960533 -9.935278 -9.928698 -9.922262 -9.916827 -9.913960 -9.913741 -9.913478 -9.913369 -9.912429 -9.911986 -9.911799 -9.910218 -9.910056 -9.909875 -9.908005 -9.907212 -9.897224 -9.194233 -7.020540 -7.006089 -7.005867 -1.019769 -0.984599 -0.969450 -0.943162 -0.856991 -0.792973 -0.784135 -0.777538 -0.762764 -0.742698 -0.720846 -0.711739 -0.694597 -0.683866 -0.681970 -0.676063 -0.667324 -0.651975 -0.604840 -0.583321 -0.579325 -0.560691 -0.557757 -0.549508 -0.538910 -0.533801 -0.526625 -0.502098 -0.494884 -0.492333 -0.477056 -0.461393 -0.457315 -0.440931 -0.433608 -0.432287 -0.428921 -0.423292 -0.418485 -0.414259 -0.413290 -0.401964 -0.398566 -0.394516 -0.387078 -0.381838 -0.380458 -0.379848 -0.363695 -0.360299 -0.357030 -0.355190 -0.354164 -0.352417 -0.349503 -0.335917 -0.334552 -0.327130 -0.323939 -0.323213 -0.322101 -0.316673 -0.307460 -0.305274 -0.297757 -0.290404 -0.285381 -0.282120 -0.274273 -0.271630 -0.266877 -0.252783 -0.248507 -0.243474 -0.235765 -0.231728 -0.230264 -0.229499 -0.196361 -0.194971 -0.087247 -0.063130 -0.056210 -0.047485 -0.042611 -0.040035 -0.038510 -0.028921 -0.026944 0.037358 0.048356 0.051011 0.053833 0.054961 0.063853 0.070176 0.078296 0.084039 0.086733 0.089978 0.090729 0.098819 0.100031 0.103527 0.106273 0.113410 0.122542 0.127981 0.133196 0.139250 0.140799 0.143505 0.144582 0.149325 0.152990 0.157348 0.158643 0.159513 0.162335 0.165240 0.169088 0.171645 0.180242 0.182954 0.186524 0.190896 0.196252 0.201705 0.206126 0.210280 0.214781 0.224326 0.231138 0.233935 0.240912 0.244872 0.250558 0.256999 0.260396 0.263915 0.265515 0.269589 0.271758 0.274602 0.277866 0.282462 0.290209 0.292554 0.300209 0.301855 0.305313 0.305885 0.314148 0.316201 0.319761 0.328049 0.330381 0.335636 0.339880 0.342889 0.349006 0.352561 0.356847 0.361513 0.363302 0.367284 0.368081 0.370611 0.372224 0.376170 0.380473 0.384327 0.385634 0.389637 0.395469 0.397749 0.398481 0.399562 0.405423 0.407267 0.411064 0.413437 0.417409 0.420398 0.428734 0.429739 0.430384 0.433761 0.441573 0.447808 0.451448 0.457861 0.462498 0.466166 0.467628 0.477977 0.483253 0.489773 0.497268 0.500778 0.507957 0.516228 0.523015 0.525986 0.537543 0.542874 0.550422 0.557751 0.568402 0.589526 0.600708 0.601053 0.610594 0.615451 0.620918 0.626985 0.632330 0.639496 0.643151 0.645531 0.655623 0.661611 0.671634 0.692835 0.702701 0.705287 0.725859 0.739626 0.754753 0.757614 0.764087 0.773234 0.794973 0.802070 0.814159 0.825687 0.832846 0.850325 0.865269 0.878481 0.892738 0.900171 0.909433 0.912928 0.915002 0.923398 0.926392 0.935388 0.939848 0.942042 0.951816 0.970360 0.974279 0.978404 0.995474 1.003323 1.021445 1.030487 1.048037 1.052766 1.055859 1.061597 1.067009 1.071498 1.073235 1.087920 1.092862 1.108024 1.112924 1.125981 1.142594 1.153940 1.163200 1.183104 1.185753 1.209222 1.215153 1.239466 1.251418 1.263320 1.273775 1.280917 1.303827 1.315962 1.339089 1.366580 1.423785 1.465443 1.494721 1.518420 1.686229 1.780560 1.799776 1.808041 5.897892 5.916960 5.933048 7.229964 8.745577 22.270001 22.286084 22.319094 22.436716 22.494893 22.500064 22.517002 22.524716 22.538787 22.557489 22.561559 22.577014 22.591718 22.598268 22.623052 22.629266 22.635688 22.648759 22.666021 22.672324 22.692120 22.729505 22.769845 22.773730 22.797471 41.509900 41.553812 41.565383 41.575757 217.627429 137.016923 29.115174 29.115476 29.116045 29.116649 15.956213 15.960727 15.956560 15.957025 15.956932 15.957614 15.955354 15.959584 15.955147 15.955080 15.954422 15.955856 15.954524 15.953006 15.956256 15.954492 15.954938 15.953786 15.955933 15.954247 15.954553 15.954393 15.956214 15.954330 15.956338 21.398405 20.478861 20.497720 20.498144 2.482336 2.547183 2.526771 2.799897 1.585285 1.542324 1.614640 1.548142 2.382975 1.031006 1.632673 1.555504 1.687838 1.612898 1.622229 1.640033 1.716125 1.753593 1.654974 1.569016 1.641142 1.517810 1.464305 1.577404 1.584890 1.522645 1.561359 1.638663 1.376003 1.228269 1.473081 1.237092 1.464199 1.377381 1.037294 1.418610 1.406981 1.674271 1.448482 1.699857 1.648712 1.332090 1.313166 1.295228 1.541614 1.198461 1.237126 1.290094 1.354211 1.409661 1.465137 1.408440 1.395545 1.368195 1.302186 1.490746 1.274839 1.450930 1.463130 1.445784 1.152833 1.404958 1.691188 2.016881 1.764914 1.492938 1.587567 1.963014 1.743088 2.013875 2.094588 1.342031 1.269405 2.181157 1.230966 1.198886 1.201933 1.384333 1.696127 1.764460 2.084776 1.838990 1.480175 1.516874 1.444999 1.512884 1.973130 1.637617 1.961607 1.557259 1.237534 1.196074 1.088786 1.211175 1.664813 1.358898 1.371281 1.329461 1.440550 1.508072 1.382517 1.368425 1.568724 1.462206 1.378478 1.317468 1.320239 1.225735 1.241094 1.256008 1.345985 1.353502 1.295406 1.360228 1.325817 1.438601 1.258239 1.193092 1.491255 1.391749 1.336406 1.802457 1.105955 1.354881 1.670399 1.576288 1.459903 2.289854 1.214283 1.298299 1.681062 1.226887 1.220692 1.552601 1.276497 1.690631 1.536100 1.490715 1.358979 1.466087 1.384473 1.409962 1.479920 1.500520 1.615487 1.393367 1.305659 1.501202 1.513702 1.496519 1.472584 1.460069 1.786790 1.699749 1.713821 1.665826 1.573536 1.672858 1.758594 1.719701 1.565393 1.859872 1.925518 1.880393 1.617026 1.807304 1.647757 1.901827 1.826393 1.833452 1.823133 1.840193 1.816143 1.698816 1.687167 1.962051 2.021844 1.901708 1.665645 1.884385 1.951500 2.185741 1.669324 2.132422 1.839524 1.796538 2.161062 2.058252 1.948413 1.824707 1.933094 1.909942 1.820921 2.082244 1.812851 2.244292 1.828311 1.903422 2.083693 1.933200 1.965546 1.861820 1.992654 2.070740 1.736717 2.122745 2.276521 1.974373 2.006105 2.348937 2.396579 2.459374 2.789676 2.973622 3.108259 2.727556 1.981828 2.387895 2.137126 2.277008 2.252610 2.031648 2.218842 2.137908 2.458008 2.779244 2.544781 2.921185 2.506245 2.609623 2.630506 2.498038 2.491750 2.623529 2.755062 2.597866 2.562590 2.802087 2.955432 2.732212 2.718781 2.787014 2.914562 2.902560 2.828960 2.824693 2.778637 2.907044 2.925984 2.839616 2.979910 2.914276 2.916804 2.966281 2.854087 3.045443 2.991160 2.967909 3.013675 3.036887 2.966476 2.901247 2.810325 2.756156 2.784046 2.769529 2.890727 2.714024 2.859651 2.888158 2.824391 2.815632 2.714673 2.813771 2.740394 2.774880 2.773263 3.020762 2.948385 2.871365 2.761040 2.750266 2.879043 2.754935 2.978050 2.810896 2.905820 2.943359 2.919435 3.059576 5.089341 5.323493 5.401757 5.484744 16.525556 16.524700 16.507878 3.548496 34.656366 57.410400 57.407960 57.406648 57.403799 57.404558 57.404253 57.407245 57.408134 57.404060 57.403646 57.404836 57.406526 57.386698 57.394310 57.382943 57.398541 57.394866 57.392286 57.394476 57.388173 57.400263 57.398808 57.381680 57.382902 57.385905 105.847904 105.839315 105.840738 105.839866 561.843800 1.721965080433D+03 PT22786.700S 2017-09-20T01:29:48.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21563 0.77244 0.91926 1.36613 1.37764 0.12934 0.51100 0.50838 0.02521 0.02773 0.02898 0.74383 1.22402 0.97453 1.01003 1.09263 0.91308 1.80022 1.79212 1.79621 0.22698 0.22746 0.22731 0.89711 0.79599 0.84657 0.86446 0.69075 0.77407 1.13234 0.85930 0.94651 0.89157 1.10352 1.17551 1.16448 0.29978 0.34011 0.34364 1.13245 0.85921 0.97449 0.83379 1.15298 1.11157 1.14764 0.38982 0.23447 0.34823 1.13230 0.85935 0.94416 0.89944 1.15286 1.01575 1.28008 0.34492 0.17543 0.44604 1.13223 0.85941 0.93870 0.90265 1.15449 1.09073 1.22438 0.33175 0.25119 0.40882 1.17418 0.81386 0.73091 0.48676 0.90601 0.91905 0.82523 0.06669 0.02725 -0.08223 1.17437 0.81397 0.71453 0.84398 0.78970 0.88672 0.89393 0.11275 0.17761 0.15823 1.17422 0.81424 0.73265 0.62771 0.92527 0.88593 0.87540 0.20694 0.13216 0.13590 1.17427 0.81388 0.74765 0.41604 0.88736 0.90969 0.83609 -0.16198 -0.25505 0.17767 1.17453 0.81379 0.80306 0.22467 0.80603 0.83164 0.84355 0.11807 0.08115 0.11295 1.17436 0.81385 0.75192 0.56966 0.93337 0.92035 0.76777 0.16743 0.03993 0.21243 1.17436 0.81398 0.75155 0.54730 0.90574 0.94629 0.77648 0.05724 0.20865 0.22361 1.17426 0.81408 0.74414 0.52709 0.89819 0.94556 0.82069 0.03062 0.17899 0.26179 1.17431 0.81407 0.74850 0.54519 0.93612 0.90293 0.80530 0.17690 0.05136 0.23169 1.17443 0.81399 0.77937 0.28543 0.84297 0.90647 0.80302 -0.00243 -0.11980 0.17144 1.17435 0.81405 0.74168 0.70816 0.78724 0.99376 0.83343 0.07616 0.21446 0.11807 1.17436 0.81395 0.75863 0.36588 0.90644 0.88983 0.80891 -0.16789 -0.15878 0.09065 1.17426 0.81395 0.74573 0.54622 0.93434 0.90243 0.82434 0.19143 0.16509 0.18257 1.17433 0.81405 0.74849 0.55968 0.90833 0.90932 0.82022 0.09729 0.21521 0.24363 1.17441 0.81418 0.75060 0.60659 0.94353 0.68494 0.96257 0.10418 0.03763 0.16977 1.17442 0.81393 0.77633 0.29453 0.96956 0.76566 0.81678 -0.10053 -0.01772 0.15982 1.17439 0.81411 0.75724 0.50309 0.93194 0.89244 0.79587 0.10800 0.04951 0.15539 1.17432 0.81406 0.75003 0.55629 0.92086 0.89518 0.82577 0.16611 0.10270 0.20746 1.17420 0.81431 0.72627 0.68423 0.87166 0.92811 0.93125 0.13595 0.20798 0.22188 1.17443 0.81397 0.77673 0.30454 0.79304 0.92341 0.83361 0.03407 -0.12402 0.13659 1.17430 0.81403 0.75212 0.50811 0.87638 0.95815 0.81719 0.11000 0.17899 0.15950 1.17433 0.81408 0.75141 0.53981 0.89587 0.91027 0.83421 0.17405 0.09278 0.21614 1.17439 0.81408 0.75678 0.51810 0.88043 0.92550 0.81226 0.15571 -0.03441 0.20559 1.17440 0.81414 0.75742 0.50561 0.86729 0.94449 0.80669 0.03432 0.15013 0.14163 1.17437 0.81415 0.75289 0.52275 0.88452 0.92015 0.82278 0.15874 0.02876 0.19201 0.50614 0.20738 0.50824 0.21241 0.51495 0.22596 0.51756 0.23301 0.51970 0.22484 0.51415 0.22855 0.51226 0.24916 0.50590 0.24180 0.51263 0.19788 0.51888 0.23708 0.51675 0.27105 0.51666 0.27090 0.51823 0.24943 0.51389 0.21989 0.51158 0.27867 0.50963 0.25513 0.50969 0.25529 0.51223 0.21312 0.51447 0.22181 0.51629 0.24405 0.51886 0.24959 0.51940 0.24806 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 Br Cl O O O O C C C C C C C C C C C C C C C C C C C C C 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 0.118264 0.102639 -0.256763 -0.184632 -0.250330 -0.294344 0.132292 -0.565787 -0.510405 0.454381 0.190554 -0.351075 -0.405210 -0.395409 -0.386381 0.345116 -0.461343 0.518000 -0.480356 -0.490547 -0.248399 0.347223 -0.181991 -0.412777 -0.695821 0.333651 -0.348769 -0.402938 -0.208428 -0.196117 -0.271125 0.286477 0.279351 0.259094 0.249428 0.255460 0.257300 0.238580 0.252296 0.289484 0.244034 0.212194 0.212436 0.232336 0.266228 0.209745 0.235242 0.235013 0.274653 0.263727 0.239663 0.231546 0.232539 0.00000 -10.04406 -10.03038 -9.97410 -9.97058 -9.96888 -9.96748 -9.96570 -9.96053 -9.93528 -9.92870 -9.92226 -9.91683 -9.91396 -9.91374 -9.91348 -9.91337 -9.91243 -9.91199 -9.91180 -9.91022 -9.91006 -9.90988 -9.90801 -9.90721 -9.89722 -9.19423 -7.02054 -7.00609 -7.00587 -1.01977 -0.98460 -0.96945 -0.94316 -0.85699 -0.79297 -0.78414 -0.77754 -0.76276 -0.74270 -0.72085 -0.71174 -0.69460 -0.68387 -0.68197 -0.67606 -0.66732 -0.65197 -0.60484 -0.58332 -0.57932 -0.56069 -0.55776 -0.54951 -0.53891 -0.53380 -0.52662 -0.50210 -0.49488 -0.49233 -0.47706 -0.46139 -0.45731 -0.44093 -0.43361 -0.43229 -0.42892 -0.42329 -0.41848 -0.41426 -0.41329 -0.40196 -0.39857 -0.39452 -0.38708 -0.38184 -0.38046 -0.37985 -0.36370 -0.36030 -0.35703 -0.35519 -0.35416 -0.35242 -0.34950 -0.33592 -0.33455 -0.32713 -0.32394 -0.32321 -0.32210 -0.31667 -0.30746 -0.30527 -0.29776 -0.29040 -0.28538 -0.28212 -0.27427 -0.27163 -0.26688 -0.25278 -0.24851 -0.24347 -0.23577 -0.23173 -0.23026 -0.22950 -0.19636 -0.19497 -0.08725 -0.06313 -0.05621 -0.04749 -0.04261 -0.04004 -0.03851 -0.02892 -0.02694 0.03736 0.04836 0.05101 0.05383 0.05496 0.06385 0.07018 0.07830 0.08404 0.08673 0.08998 0.09073 0.09882 0.10003 0.10353 0.10627 0.11341 0.12254 0.12798 0.13320 0.13925 0.14080 0.14351 0.14458 0.14933 0.15299 0.15735 0.15864 0.15951 0.16233 0.16524 0.16909 0.17165 0.18024 0.18295 0.18652 0.19090 0.19625 0.20171 0.20613 0.21028 0.21478 0.22433 0.23114 0.23393 0.24091 0.24487 0.25056 0.25700 0.26040 0.26391 0.26552 0.26959 0.27176 0.27460 0.27787 0.28246 0.29021 0.29255 0.30021 0.30185 0.30531 0.30588 0.31415 0.31620 0.31976 0.32805 0.33038 0.33564 0.33988 0.34289 0.34901 0.35256 0.35685 0.36151 0.36330 0.36728 0.36808 0.37061 0.37222 0.37617 0.38047 0.38433 0.38563 0.38964 0.39547 0.39775 0.39848 0.39956 0.40542 0.40727 0.41106 0.41344 0.41741 0.42040 0.42873 0.42974 0.43038 0.43376 0.44157 0.44781 0.45145 0.45786 0.46250 0.46617 0.46763 0.47798 0.48325 0.48977 0.49727 0.50078 0.50796 0.51623 0.52301 0.52599 0.53754 0.54287 0.55042 0.55775 0.56840 0.58953 0.60071 0.60105 0.61059 0.61545 0.62092 0.62698 0.63233 0.63950 0.64315 0.64553 0.65562 0.66161 0.67163 0.69284 0.70270 0.70529 0.72586 0.73963 0.75475 0.75761 0.76409 0.77323 0.79497 0.80207 0.81416 0.82569 0.83285 0.85033 0.86527 0.87848 0.89274 0.90017 0.90943 0.91293 0.91500 0.92340 0.92639 0.93539 0.93985 0.94204 0.95182 0.97036 0.97428 0.97840 0.99547 1.00332 1.02144 1.03049 1.04804 1.05277 1.05586 1.06160 1.06701 1.07150 1.07323 1.08792 1.09286 1.10802 1.11292 1.12598 1.14259 1.15394 1.16320 1.18310 1.18575 1.20922 1.21515 1.23947 1.25142 1.26332 1.27378 1.28092 1.30383 1.31596 1.33909 1.36658 1.42379 1.46544 1.49472 1.51842 1.68623 1.78056 1.79978 1.80804 5.89789 5.91696 5.93305 7.22996 8.74558 22.27000 22.28608 22.31909 22.43672 22.49489 22.50006 22.51700 22.52472 22.53879 22.55749 22.56156 22.57701 22.59172 22.59827 22.62305 22.62927 22.63569 22.64876 22.66602 22.67232 22.69212 22.72951 22.76984 22.77373 22.79747 41.50990 41.55381 41.56538 41.57576 217.62743 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 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1.13227 0.85941 0.93934 0.91004 1.15544 1.08089 1.21200 0.34816 0.26635 0.40610 1.17426 0.81389 0.73033 0.55230 0.89250 0.90662 0.81799 0.07611 0.05086 -0.08153 1.17462 0.81389 0.71766 0.87091 0.75243 0.88437 0.82593 0.14002 0.16893 0.13421 1.17425 0.81422 0.73759 0.62634 0.94295 0.87381 0.85784 0.22976 0.12071 0.12757 1.17431 0.81394 0.74643 0.43967 0.87673 0.90456 0.82930 -0.15958 -0.26512 0.15369 1.17462 0.81382 0.80434 0.23998 0.81986 0.81416 0.80517 0.09648 0.07381 0.11021 1.17439 0.81387 0.75216 0.58253 0.91885 0.91518 0.77296 0.16978 0.04918 0.21421 1.17439 0.81399 0.75061 0.56560 0.89237 0.93862 0.78092 0.06537 0.20872 0.22093 1.17430 0.81411 0.74493 0.53854 0.88569 0.93963 0.81586 0.03724 0.16856 0.25092 1.17433 0.81410 0.74785 0.55200 0.92333 0.89815 0.80921 0.17570 0.04821 0.22991 1.17447 0.81402 0.77695 0.31420 0.82728 0.90093 0.79901 0.01403 -0.12534 0.16789 1.17440 0.81405 0.74307 0.71099 0.77746 0.99401 0.82281 0.08135 0.20828 0.13497 1.17439 0.81398 0.75741 0.37822 0.89420 0.88926 0.80550 -0.15193 -0.16657 0.11051 1.17430 0.81398 0.74643 0.55783 0.92450 0.90181 0.81407 0.18579 0.16666 0.18741 1.17438 0.81406 0.75008 0.57044 0.89990 0.91086 0.80452 0.08401 0.19995 0.24284 1.17442 0.81421 0.74784 0.60917 0.93902 0.68266 0.95809 0.11512 0.03859 0.16512 1.17446 0.81398 0.77409 0.31691 0.95885 0.75642 0.81464 -0.09147 -0.02480 0.16365 1.17442 0.81414 0.75703 0.51572 0.92516 0.89122 0.78726 0.09755 0.05275 0.17017 1.17436 0.81408 0.75033 0.56925 0.91881 0.88967 0.81592 0.16430 0.08848 0.20907 1.17422 0.81433 0.72516 0.69113 0.87700 0.91715 0.92542 0.14647 0.19495 0.21913 1.17447 0.81401 0.77518 0.32315 0.78052 0.92317 0.82210 0.05486 -0.12834 0.12720 1.17434 0.81408 0.75141 0.52708 0.86254 0.94873 0.81876 0.12313 0.17985 0.14627 1.17436 0.81411 0.75079 0.55009 0.88012 0.90454 0.84032 0.17068 0.09218 0.20927 1.17443 0.81413 0.75643 0.53199 0.86213 0.91951 0.81865 0.15482 -0.01696 0.19775 1.17443 0.81417 0.75716 0.51741 0.85109 0.93908 0.81035 0.05957 0.14360 0.12902 1.17440 0.81419 0.75313 0.53387 0.87083 0.91090 0.82601 0.17043 0.02013 0.18847 0.50219 0.18908 0.50721 0.20291 0.51456 0.23812 0.51579 0.24258 0.51609 0.23501 0.51168 0.23733 0.51239 0.24648 0.50873 0.24731 0.51116 0.20829 0.51464 0.24494 0.51463 0.27554 0.51468 0.27597 0.51524 0.25337 0.51115 0.22810 0.50755 0.28444 0.50838 0.25926 0.50836 0.25895 0.51065 0.21529 0.51167 0.23138 0.51361 0.24447 0.51573 0.25542 0.51553 0.25388 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 Br Cl O O O O C C C C C C C C C C C C C C C C C C C C C 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 0.087684 0.041155 -0.252367 -0.218207 -0.264291 -0.309994 0.066689 -0.482970 -0.505044 0.486073 0.247555 -0.363101 -0.411512 -0.369774 -0.372785 0.336556 -0.461378 0.495020 -0.472797 -0.451039 -0.244253 0.343266 -0.185430 -0.394273 -0.684953 0.333668 -0.346193 -0.386465 -0.212855 -0.195873 -0.262374 0.308729 0.289881 0.247320 0.241633 0.248899 0.250992 0.241137 0.243962 0.280544 0.240416 0.209829 0.209354 0.231390 0.260752 0.208010 0.232358 0.232693 0.274061 0.256945 0.241915 0.228850 0.230594 0.00000 7.00972537e-01 -8.17894376e-01 8.25184738e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7817 -2.0789 2.0974 3.4490 -187.3920 -181.6430 -198.9208 -9.9860 -3.2698 0.2383 1.9266 7.6756 -9.6022 -9.9860 -3.2698 0.2383 -4.2483 -148.4081 176.1102 71.5837 -9.3277 66.6621 17.0524 -20.6117 51.6678 -22.0665 -11154.2370 -5821.8653 -3461.0981 -244.3897 -386.5523 244.9453 20.2892 -458.1050 83.1480 -2622.2626 -2564.7078 -1559.1770 -59.8938 -176.4679 -41.6226 0 -1738.4115116 8.082E-9 9.59E-6 1.4323627,5.7066513,-7.139014,-7.4243526,-2.431041,0.1771596 C01 [X(C25H22Br1Cl1O4)] 0.7009725 -0.8178944 0.8251847 @ 0.000000563 -0.000001688 -0.000000317 0.000008778 -0.000012548 -0.000002905 -0.000014896 -0.000015916 0.000003328 -0.000015292 0.000026027 0.000008022 0.000005149 0.000001110 0.000000078 0.000036928 -0.000026099 0.000029998 0.000028069 -0.000007938 -0.000006956 -0.000026368 0.000026539 0.000013854 -0.000006517 0.000001458 -0.000001109 -0.000019469 -0.000008232 0.000004501 0.000024124 -0.000014016 -0.000025038 0.000002697 0.000004966 0.000000189 0.000006512 0.000002842 0.000001536 -0.000000773 0.000001544 -0.000002910 -0.000003017 -0.000000046 -0.000003970 -0.000003306 0.000002232 -0.000000734 -0.000000344 -0.000001247 0.000008042 0.000009340 -0.000003902 0.000002012 -0.000002267 -0.000002038 0.000009411 -0.000008454 -0.000000113 -0.000000891 0.000003079 -0.000001994 -0.000002881 -0.000022681 0.000003412 -0.000022094 0.000002521 0.000003193 0.000005706 0.000007132 0.000004331 0.000001266 0.000005847 0.000003627 -0.000002147 -0.000029257 0.000037234 -0.000007737 0.000001114 -0.000001866 0.000008812 0.000012391 -0.000016878 -0.000011572 0.000000955 -0.000009847 0.000002950 -0.000014273 0.000001863 0.000010640 0.000006222 0.000009876 -0.000009120 0.000000221 0.000000672 0.000002991 -0.000001241 0.000000705 -0.000001825 0.000000342 -0.000002679 -0.000001676 -0.000000526 0.000000071 -0.000002396 -0.000000215 0.000000505 -0.000002207 0.000000575 0.000001018 -0.000001801 0.000003719 0.000000544 0.000002456 0.000001124 -0.000001510 0.000003794 0.000001392 -0.000001706 0.000000140 0.000002411 -0.000001217 0.000002756 -0.000001015 0.000000303 -0.000003258 0.000000669 -0.000000491 -0.000002778 0.000000210 -0.000001505 0.000003640 0.000000081 -0.000002734 0.000002661 0.000000107 -0.000001110 -0.000004350 0.000000877 -0.000001328 -0.000004347 -0.000000605 -0.000000584 -0.000004230 0.000001811 0.000000044 -0.000000153 -0.000002676 0.000002229 0.000001572 -0.000001182 0.000002671 -0.000000909 0.000000887 0.000000288 -0.000000685 -0.000001474 -0.000000073 0.000000641 479.6220999999997 AuxInfo=1/0/N:25,21,31,29,30,23,20,27,28,24,12,13,14,15,19,17,9,18,10,16,26,22,11,7,8,1,2,4,5,3,6/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:53BrClOO1OOCCCC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7s8;s7;s3s4s7;s10;s10;s12;s13;s5s14s15;s3;s17;s18;s18;s5;s6s19;s20;s22s23;s21;s6;s26;s26;s27;s28;s29s30;s9;s9;s12;s13;s14;s15;s17;s17;s19;s20;s21;s21;s23;s24;s25;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000180990 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C25H22BrClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 479.6220999999997 0 1 AuxInfo=1/0/N:25,21,31,29,30,23,20,27,28,24,12,13,14,15,19,17,9,18,10,16,26,22,11,7,8,1,2,4,5,3,6/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:53BrClOO1OOCCCC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7s8;s7;s3s4s7;s10;s10;s12;s13;s5s14s15;s3;s17;s18;s18;s5;s6s19;s20;s22s23;s21;s6;s26;s26;s27;s28;s29s30;s9;s9;s12;s13;s14;s15;s17;s17;s19;s20;s21;s21;s23;s24;s25;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22566.inp" -scrdir="/scratch/" chk=000180990-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180990 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 79 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000254 0.000056 0.094112 0.023764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.807979e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3080.9391247962 363 839 363 114 114 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 53 53 53 1.00e+00 60 F C25H22BrClO4 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 0 479.6220999999997 AuxInfo=1/0/N:25,21,31,29,30,23,20,27,28,24,12,13,14,15,19,17,9,18,10,16,26,22,11,7,8,1,2,4,5,3,6/E:(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:53BrClOO1OOCCCC3C3C3C3C3C3C3CC3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7s8;s7;s3s4s7;s10;s10;s12;s13;s5s14s15;s3;s17;s18;s18;s5;s6s19;s20;s22s23;s21;s6;s26;s26;s27;s28;s29s30;s9;s9;s12;s13;s14;s15;s17;s17;s19;s20;s21;s21;s23;s24;s25;s25;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1333751 0.0858915 0.0722715 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= 27261 NPrTT= 137727 LenC2= 22326 LenP2D= 66475. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 363 RedAO= T EigKep= 6.24D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 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= 348 348 348 349 349 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -1737.93331979650 -1737.45816018243 0.475159614060 -1737.99539182627 -0.537231643835 -1737.79166617390 0.203725652370 -1738.36333376856 -0.571667594663 -1738.39322015212 -0.029886383558 -1738.40929011042 -0.016069958298 -1738.41135200192 -0.002061891500 -1738.41143052300 -0.000078521085 -1738.41145859077 -0.000028067770 -1738.41146284077 -0.000004249998 -1738.41146329150 -0.000000450725 -1738.41146335138 -0.000000059880 -1738.41146336854 -0.000000017160 -1738.41146337053 -0.000000001989 -1738.41146337090 -0.000000000374 -1738.41146337087 0.000000000035 -1738.41146337 17 1.721965264235e+03 -1.022869818095e+04 3.687382328548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 418915 IEndB= 418915 NGot= 939524096 MDV= 939253954 LenX= 939253954 LenY= 939121744 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. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523199 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= 700000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.53D+02 6.92D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.09D+02 2.13D+00. 159 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 8.60D-01 8.06D-02. 159 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 4.77D-04 1.12D-03. 123 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.89D-08 3.71D-05. 17 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.16D-11 1.77D-07. 3 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 4.19D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 779 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.065 35.896 319.438 17.180 30.350 236.122 649.368 64.762 619.771 39.220 72.324 407.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14120.100S 2017-09-20T02:29:00.000+02:00 -100.71553 -18.81702 -18.80412 -18.79337 -18.77272 -10.04405 -10.03040 -9.97408 -9.97058 -9.96888 -9.96747 -9.96571 -9.96053 -9.93528 -9.92866 -9.92226 -9.91681 -9.91396 -9.91372 -9.91348 -9.91335 -9.91240 -9.91198 -9.91180 -9.91022 -9.91005 -9.90987 -9.90801 -9.90721 -9.89722 -9.19423 -7.02054 -7.00608 -7.00586 -1.01976 -0.98459 -0.96944 -0.94315 -0.85699 -0.79296 -0.78413 -0.77754 -0.76276 -0.74269 -0.72084 -0.71173 -0.69459 -0.68386 -0.68196 -0.67606 -0.66732 -0.65197 -0.60483 -0.58332 -0.57932 -0.56069 -0.55775 -0.54950 -0.53890 -0.53380 -0.52662 -0.50209 -0.49488 -0.49233 -0.47705 -0.46139 -0.45731 -0.44092 -0.43360 -0.43228 -0.42891 -0.42328 -0.41848 -0.41425 -0.41328 -0.40196 -0.39856 -0.39451 -0.38707 -0.38183 -0.38045 -0.37984 -0.36369 -0.36029 -0.35702 -0.35518 -0.35416 -0.35241 -0.34950 -0.33591 -0.33454 -0.32712 -0.32393 -0.32321 -0.32210 -0.31667 -0.30745 -0.30526 -0.29775 -0.29039 -0.28538 -0.28211 -0.27427 -0.27163 -0.26687 -0.25277 -0.24850 -0.24346 -0.23576 -0.23173 -0.23026 -0.22949 -0.19635 -0.19497 -0.08724 -0.06312 -0.05620 -0.04748 -0.04261 -0.04003 -0.03851 -0.02891 -0.02694 0.03738 0.04834 0.05102 0.05383 0.05507 0.06391 0.07020 0.07830 0.08404 0.08674 0.08998 0.09074 0.09884 0.10004 0.10353 0.10627 0.11343 0.12256 0.12798 0.13319 0.13925 0.14081 0.14350 0.14459 0.14933 0.15299 0.15735 0.15865 0.15951 0.16234 0.16525 0.16912 0.17166 0.18025 0.18295 0.18654 0.19092 0.19626 0.20172 0.20613 0.21030 0.21479 0.22435 0.23118 0.23399 0.24092 0.24492 0.25055 0.25700 0.26042 0.26395 0.26552 0.26961 0.27182 0.27461 0.27795 0.28247 0.29028 0.29255 0.30022 0.30185 0.30534 0.30590 0.31416 0.31621 0.31980 0.32806 0.33041 0.33565 0.33989 0.34293 0.34900 0.35257 0.35686 0.36153 0.36331 0.36730 0.36807 0.37063 0.37225 0.37618 0.38049 0.38434 0.38567 0.38970 0.39551 0.39777 0.39851 0.39959 0.40545 0.40724 0.41107 0.41347 0.41741 0.42040 0.42875 0.42974 0.43039 0.43377 0.44159 0.44779 0.45148 0.45787 0.46254 0.46616 0.46767 0.47798 0.48330 0.48979 0.49726 0.50077 0.50800 0.51623 0.52302 0.52601 0.53754 0.54287 0.55042 0.55775 0.56836 0.58955 0.60072 0.60105 0.61061 0.61545 0.62095 0.62699 0.63231 0.63954 0.64315 0.64554 0.65560 0.66164 0.67165 0.69285 0.70272 0.70530 0.72585 0.73960 0.75478 0.75760 0.76410 0.77324 0.79500 0.80209 0.81417 0.82568 0.83285 0.85033 0.86527 0.87848 0.89275 0.90019 0.90945 0.91294 0.91501 0.92339 0.92642 0.93542 0.93986 0.94205 0.95185 0.97036 0.97429 0.97840 0.99549 1.00334 1.02145 1.03052 1.04807 1.05277 1.05584 1.06164 1.06705 1.07152 1.07325 1.08794 1.09287 1.10807 1.11291 1.12601 1.14256 1.15392 1.16322 1.18312 1.18574 1.20921 1.21516 1.23948 1.25144 1.26333 1.27377 1.28092 1.30380 1.31599 1.33909 1.36660 1.42379 1.46547 1.49474 1.51845 1.68627 1.78061 1.79980 1.80806 5.89784 5.91691 5.93302 7.22999 8.74556 22.27001 22.28609 22.31911 22.43672 22.49490 22.50006 22.51701 22.52473 22.53881 22.55749 22.56156 22.57701 22.59172 22.59828 22.62306 22.62927 22.63569 22.64877 22.66603 22.67232 22.69214 22.72951 22.76985 22.77375 22.79748 41.50992 41.55383 41.56539 41.57577 217.62743 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 Br Cl O O O O C C C C C C C C C C C C C C C C C C C C C 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 0.087873 0.041299 -0.252505 -0.218356 -0.264312 -0.310022 0.065849 -0.483045 -0.504916 0.486083 0.248138 -0.363014 -0.411488 -0.369911 -0.372620 0.336513 -0.461287 0.495403 -0.472870 -0.451122 -0.244197 0.343261 -0.185494 -0.394366 -0.684904 0.333637 -0.346083 -0.386507 -0.212954 -0.195859 -0.262371 0.308737 0.289905 0.247322 0.241698 0.248951 0.250949 0.241017 0.243906 0.280499 0.240447 0.209808 0.209346 0.231398 0.260750 0.207996 0.232339 0.232675 0.274006 0.256997 0.241970 0.228843 0.230591 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 31 Br Cl O O O O C C C C C C C C C C C C C C C C C C C C C C C C C 0.087873 0.041299 -0.252505 -0.218356 -0.264312 -0.310022 0.065849 -0.483045 0.093725 0.486083 0.248138 -0.115692 -0.169790 -0.120960 -0.121671 0.336513 0.023635 0.495403 -0.192371 -0.210675 0.174958 0.343261 0.045904 -0.133616 -0.011894 0.333637 -0.072076 -0.129510 0.029015 0.032983 -0.031781 0.00000 9.13772380e-01 7.86170205e-01 -6.21341770e-01 3.66065247e+02 3.58963863e+01 3.19437502e+02 1.71796385e+01 3.03499574e+01 2.36122410e+02 -4.8428 -0.8315 -0.0014 -0.0003 0.0011 5.8413 7.2964 11.9637 25.1213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1005 11.9271 25.0316 29.3571 32.8395 33.8208 43.9598 47.6312 54.2279 61.5605 73.1360 90.5432 110.1427 117.2866 139.5804 156.5965 165.8148 185.3702 192.4536 204.7607 218.7029 240.3238 242.7309 249.4369 275.4965 301.6954 313.2711 321.1163 356.5285 372.2375 388.9751 400.5159 409.4445 412.6837 416.4204 419.5991 439.7161 479.9878 482.3999 518.1628 537.7537 543.7629 562.5139 590.4106 608.0528 612.1788 629.0725 637.4514 656.4951 686.4119 693.2101 696.3257 714.9426 732.3363 740.3300 764.0696 777.1484 796.0084 810.0380 813.7509 822.9946 832.6713 837.5612 841.5038 858.3109 884.0355 892.4582 902.6675 903.2856 913.4136 945.5629 946.9222 963.8486 972.6891 977.7837 984.5559 986.5382 988.1570 991.6318 999.3967 1009.3243 1019.1684 1033.6763 1037.5125 1068.8873 1078.1908 1084.4311 1095.7445 1114.9432 1121.9806 1134.7879 1137.9559 1146.6492 1166.5163 1173.1217 1174.7881 1181.4326 1196.2589 1224.7585 1227.2151 1245.8623 1252.0962 1260.8665 1296.8824 1302.6545 1310.5005 1314.4652 1342.8345 1359.0021 1372.4109 1381.1886 1392.1227 1398.8835 1418.5769 1430.5275 1433.3909 1441.9073 1457.8220 1460.4126 1471.0208 1476.4318 1479.9416 1487.0565 1504.2817 1578.6683 1593.2381 1594.9785 1610.8020 1612.2908 1620.7364 1623.7353 2955.9653 2997.4204 3014.7258 3032.7317 3095.0049 3102.8808 3104.0832 3106.4798 3129.7678 3131.1928 3135.9620 3139.1251 3145.6573 3153.4642 3154.2760 3157.3440 3162.6751 3166.1920 3169.6407 3172.7672 3173.6291 3214.5783 6.3279 5.5606 5.9197 8.1985 6.6886 5.4567 3.9792 4.5927 9.3753 4.8920 4.5139 6.8221 10.1335 1.8788 4.9626 7.6931 7.1320 6.6087 5.8581 10.9297 4.5759 3.1842 1.4778 6.6508 4.8991 5.3301 4.6743 3.6867 3.8573 4.1459 4.7434 4.8012 3.6227 3.1492 3.0250 4.8984 3.5079 4.6113 3.5734 4.3919 4.2425 3.4617 7.7139 5.7528 5.6404 6.4916 6.7539 5.6930 4.2726 2.7376 2.4565 4.5516 3.2681 4.3870 4.9417 1.5643 4.1969 1.6957 1.2461 5.4967 2.1212 1.2279 1.6478 1.3161 6.1682 2.1776 2.1193 2.5103 1.6840 1.4158 3.1387 1.4058 1.3614 1.3588 1.3675 5.0482 5.9036 5.6835 1.3190 2.5608 2.3233 2.0971 2.2810 2.3778 1.6824 1.5153 1.5802 1.3195 2.0433 1.4237 1.4372 1.9213 4.3325 1.1515 1.1278 1.2191 1.2935 2.2562 1.3115 2.7325 4.8872 2.8370 1.1438 1.2984 1.3982 1.3242 3.4644 1.4110 2.2603 2.0087 7.9194 7.9426 1.2780 3.8277 1.1981 2.3698 2.2866 1.1733 1.0402 2.2643 1.0863 2.5913 1.1467 2.2100 7.3182 6.2520 6.5898 6.4661 6.7104 7.2472 8.6280 1.0554 1.0362 1.1075 1.0572 1.0989 1.1078 1.0559 1.1014 1.0851 1.0891 1.0870 1.0893 1.0884 1.0931 1.0932 1.0922 1.0966 1.0951 1.0962 1.1000 1.0982 1.1160 0.0002 0.0005 0.0022 0.0042 0.0042 0.0037 0.0045 0.0061 0.0162 0.0109 0.0142 0.0330 0.0724 0.0152 0.0570 0.1112 0.1155 0.1338 0.1278 0.2700 0.1290 0.1084 0.0513 0.2438 0.2191 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1.1775 7.2206 11.1542 3.0953 12.3587 8.6865 1.3699 35 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.02 0.07 -0.03 0.03 0.03 -0.02 0.02 0.06 0.01 0.03 0.05 -0.04 0.10 -0.12 -0.01 -0.12 -0.04 0.03 0.02 0.02 -0.02 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.04 -0.01 -0.02 0.02 0.04 -0.02 0.08 -0.01 -0.02 0.02 -0.05 -0.02 0.11 -0.05 -0.02 0.04 -0.08 -0.02 0.09 -0.08 -0.02 0.03 0.08 0.01 0.00 0.02 0.02 -0.05 0.02 0.02 0.03 -0.04 0.03 0.15 -0.12 -0.01 -0.07 -0.04 0.03 0.00 -0.10 0.04 -0.04 -0.10 0.04 0.16 -0.16 -0.01 -0.13 0.00 0.04 -0.10 0.02 0.03 -0.19 0.01 0.05 -0.12 0.05 0.04 -0.21 0.04 0.06 -0.17 0.06 0.05 -0.02 0.03 -0.01 -0.01 0.00 -0.01 0.10 0.01 -0.02 -0.01 -0.05 -0.02 0.14 -0.05 -0.02 0.03 -0.11 -0.02 0.02 0.12 0.04 0.06 0.09 -0.04 -0.07 0.07 0.01 0.07 -0.04 0.02 0.16 -0.12 -0.01 0.16 -0.10 -0.01 0.02 -0.14 0.05 -0.06 -0.14 0.05 0.19 -0.17 -0.01 0.15 -0.17 -0.01 0.15 -0.19 -0.01 -0.05 0.01 0.02 -0.22 -0.01 0.06 -0.09 0.06 0.03 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