Gaussian 09 GINC-KIMIK2029 CBGUSER 000292429 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 404.3553999999997 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,18,19,24,25,30,31,16,17,8,9,20,21,22,23,28,29,26,27,6,7,4,5,2,3,1/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2/rA:57SOON2N2CCC3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s6;s7;s7;s7;s8;s9;s8;s9;s4s16;s5s17;s2s20;s3s21;s18s22;s19s23;s2s4;s3s5;s1s26;s1s27;s28;s29s30;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s24;s25;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5164.inp" -scrdir="/scratch/" chk=000292429.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000292429 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 25 26 27 28 29 30 30 31 28 29 22 26 23 27 20 26 21 27 8 10 11 12 9 13 14 15 16 18 17 19 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 20 50 21 51 24 52 25 53 22 23 24 25 54 55 28 29 30 31 31 56 57 1.736 1.736 1.3946 1.439 1.3946 1.439 1.4188 1.3227 1.4188 1.3227 1.5335 1.5419 1.5419 1.5398 1.5335 1.5419 1.5419 1.5398 1.3959 1.4217 1.3959 1.4217 1.095 1.0942 1.0958 1.0942 1.095 1.0958 1.0959 1.0954 1.0954 1.095 1.0942 1.0958 1.0942 1.095 1.0958 1.0959 1.0954 1.0954 1.4 1.0893 1.4 1.0893 1.3921 1.092 1.3921 1.092 1.4285 1.4285 1.3914 1.3914 1.086 1.086 1.4303 1.4303 1.3741 1.3741 1.4336 1.0856 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 28 22 23 20 21 8 8 8 10 10 11 9 9 9 13 13 14 6 6 16 7 7 17 6 6 6 32 32 33 6 6 6 35 35 36 6 6 6 38 38 39 7 7 7 41 41 42 7 7 7 44 44 45 7 7 7 47 47 48 8 8 20 9 9 21 8 8 24 9 9 25 4 4 16 5 5 17 2 2 20 3 3 21 18 18 22 19 19 23 2 2 4 3 3 5 1 1 26 1 1 27 28 28 31 29 29 30 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 29 26 27 26 27 10 11 12 11 12 12 13 14 15 14 15 15 16 18 18 17 19 19 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 20 50 50 21 51 51 24 52 52 25 53 53 16 22 22 17 23 23 20 24 24 21 25 25 22 54 54 23 55 55 4 28 28 5 29 29 26 30 30 27 31 31 31 56 56 30 57 57 91.6513 103.5877 103.5877 105.9033 105.9033 108.6107 108.6172 112.386 110.242 108.4927 108.4892 108.6106 108.6174 112.3859 110.242 108.4928 108.4892 121.8037 117.8919 120.3044 121.8036 117.8919 120.3045 111.2269 112.1937 111.1689 107.157 107.4814 107.3704 112.1946 111.2265 111.1686 107.1555 107.3718 107.4812 110.965 111.8311 111.8294 106.9199 106.9211 108.1146 111.2269 112.1937 111.1689 107.1571 107.4814 107.3705 112.1947 111.2266 111.1686 107.1555 107.3717 107.4813 110.9651 111.831 111.8294 106.9199 106.9212 108.1147 118.051 122.8957 119.0533 118.051 122.8956 119.0534 122.9982 118.5837 118.4181 122.9982 118.5837 118.4181 131.8546 108.1025 120.0429 131.8546 108.1025 120.0429 108.6033 128.5517 122.845 108.6032 128.5517 122.8451 115.7584 122.5317 121.7099 115.7584 122.5316 121.71 113.8032 113.1268 133.0699 113.8032 113.1268 133.0699 119.0631 111.5649 129.372 119.063 111.5649 129.3721 112.6095 124.3393 123.0513 112.6095 124.3393 123.0512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 28 28 26 26 22 22 27 27 23 23 26 26 20 20 27 27 21 21 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 13 13 14 14 15 15 9 9 9 14 14 14 15 15 15 9 9 9 13 13 13 15 15 15 9 9 9 13 13 13 14 14 14 6 6 18 18 6 6 16 16 7 7 19 19 7 7 17 17 8 8 50 50 9 9 51 51 8 8 52 52 9 9 53 53 4 4 16 16 5 5 17 17 2 2 20 20 3 3 21 21 2 2 4 4 3 3 5 5 1 1 26 26 1 1 27 27 28 28 56 56 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 28 28 29 29 22 22 26 26 23 23 27 27 20 20 26 26 21 21 27 27 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 26 30 27 31 20 24 4 28 21 25 5 29 16 22 2 28 17 23 3 29 16 18 16 18 16 18 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 17 19 17 19 17 19 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 20 50 20 50 24 52 24 52 21 51 21 51 25 53 25 53 4 22 4 22 5 23 5 23 22 54 22 54 23 55 23 55 2 24 2 24 3 25 3 25 18 54 18 54 19 55 19 55 1 30 1 30 1 31 1 31 31 56 31 56 30 57 30 57 29 57 29 57 179.9998 -0.0002 -179.9992 0.001 0.0 -179.9994 0.0001 -179.9998 0.0 -179.9994 0.0003 -179.9995 179.9999 0.0001 -0.0001 179.9998 -179.9999 0.0004 -0.0005 179.9993 -119.9964 59.9979 120.0913 -59.9144 0.0474 -179.9582 177.3852 -62.5987 57.6499 -63.7195 56.2966 176.5452 54.9487 174.9648 -64.7866 62.6157 -177.3697 -57.6351 -56.2756 63.739 -176.5264 -174.946 -54.9314 64.8032 179.9932 -60.7161 60.702 -59.8946 59.3961 -179.1858 59.8751 179.1659 -59.416 -119.9952 59.9987 120.0924 -59.9137 0.0486 -179.9576 177.3853 -62.5986 57.65 -63.7193 56.2969 176.5455 54.949 174.9651 -64.7862 62.6159 -177.3695 -57.6348 -56.2754 63.7392 -176.5261 -174.9459 -54.9313 64.8034 179.9931 -60.7162 60.7018 -59.8949 59.3958 -179.1861 59.8749 179.1656 -59.4163 179.9964 -0.0031 0.0022 -179.9973 -179.9966 0.0037 -0.0022 179.9982 179.9963 -0.0033 0.0026 -179.997 -179.9964 0.004 -0.0024 179.998 179.9993 -0.001 -0.0012 179.9985 179.9992 -0.0012 -0.0012 179.9984 0.0007 -179.9995 -179.9996 0.0001 0.0006 -179.9993 -179.9998 0.0003 -0.0001 179.9994 -179.9999 -0.0004 -0.0002 179.9992 -179.9999 -0.0005 179.9999 0.0002 0.0005 -179.9992 -179.9999 0.0 0.0008 -179.9993 0.0018 -179.9981 -179.9981 0.002 0.012 -179.9882 -179.9877 0.012 -0.0007 -179.9999 179.9993 0.0001 -0.0016 179.9999 179.9986 0.0002 0.0015 180.0 -179.9993 -0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 332 342 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 57 57 57 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= 29403 NPrTT= 148968 LenC2= 18572 LenP2D= 56343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 3.93D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00232 0.00239 0.00258 0.00262 0.00323 0.00594 0.01314 0.01573 0.01672 0.01688 0.01688 0.01691 0.01700 0.01769 0.01774 0.01789 0.01856 0.01857 0.01900 0.01919 0.01923 0.01974 0.01977 0.01991 0.02025 0.02051 0.02056 0.02081 0.02097 0.02117 0.02153 0.02159 0.02180 0.02195 0.02198 0.02199 0.04948 0.05069 0.05076 0.05097 0.05241 0.05273 0.05284 0.05349 0.05364 0.05364 0.05405 0.05447 0.05524 0.05524 0.05525 0.05530 0.05583 0.05608 0.11543 0.12964 0.14694 0.14710 0.15189 0.15642 0.15877 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.16035 0.16062 0.16191 0.16895 0.22189 0.22446 0.22511 0.22691 0.23517 0.23693 0.24361 0.24629 0.24803 0.25000 0.25000 0.25000 0.25000 0.25000 0.25020 0.25167 0.26755 0.28163 0.28354 0.28354 0.28403 0.28536 0.28568 0.29101 0.29519 0.30298 0.31173 0.32249 0.34126 0.34138 0.34149 0.34149 0.34149 0.34159 0.34191 0.34191 0.34195 0.34223 0.34236 0.34236 0.34237 0.34327 0.34327 0.34394 0.34410 0.34577 0.34580 0.34778 0.34889 0.35088 0.35278 0.35297 0.35331 0.35396 0.35813 0.37645 0.39071 0.39159 0.40874 0.40942 0.41307 0.41505 0.41614 0.41759 0.42525 0.42687 0.45206 0.45319 0.45343 0.46499 0.46713 0.46766 0.46924 0.46997 0.47385 0.52278 0.56232 0.58603 RFO step: Lambda=-1.34737369D-08. 1 2 0.00044558 0.00000009 0.00000002 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 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 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0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00012 0.00004 0.00008 0.00001 -0.00013 -0.00004 -0.00009 -0.00001 0.00001 -0.00008 0.00008 0.00000 3.41375 3.41375 2.67013 2.72615 2.67013 2.72615 2.67751 2.51930 2.67751 2.51930 2.92574 2.94625 2.94625 2.92952 2.92574 2.94625 2.94625 2.92952 2.67316 2.71091 2.67316 2.71091 2.09024 2.08755 2.08875 2.08755 2.09024 2.08875 2.08858 2.08958 2.08958 2.09024 2.08755 2.08875 2.08755 2.09024 2.08875 2.08858 2.08958 2.08958 2.66739 2.06312 2.66739 2.06312 2.66895 2.06993 2.66895 2.06993 2.68833 2.68833 2.64268 2.64268 2.06511 2.06511 2.71450 2.71450 2.64534 2.64534 2.69085 2.06290 2.06290 1.55827 1.80260 1.80260 1.83593 1.83593 1.90905 1.90907 1.96117 1.90807 1.88789 1.88789 1.90908 1.90905 1.96117 1.90807 1.88789 1.88789 2.13330 2.07199 2.07790 2.13330 2.07199 2.07790 1.92099 1.95253 1.93476 1.88144 1.88990 1.88214 1.95254 1.92099 1.93477 1.88143 1.88214 1.88990 1.91089 1.95146 1.95146 1.87784 1.87784 1.89145 1.92099 1.95254 1.93477 1.88143 1.88990 1.88214 1.95253 1.92099 1.93476 1.88144 1.88214 1.88990 1.91089 1.95146 1.95146 1.87784 1.87784 1.89145 2.07160 2.12718 2.08441 2.07160 2.12718 2.08441 2.15013 2.07579 2.05727 2.15013 2.07579 2.05727 2.27499 1.90925 2.09895 2.27499 1.90925 2.09895 1.88535 2.25166 2.14618 1.88535 2.25166 2.14618 2.02162 2.12717 2.13439 2.02162 2.12717 2.13439 1.99166 2.04513 2.24640 1.99166 2.04513 2.24640 2.11735 1.95294 2.21290 2.11735 1.95294 2.21290 1.98031 2.12450 2.17837 1.98031 2.12450 2.17837 3.14154 -0.00009 -3.14154 0.00009 -0.00003 3.14157 0.00006 -3.14158 0.00002 -3.14159 -0.00003 3.14158 -3.14156 0.00004 -0.00006 3.14158 3.14158 -0.00001 0.00002 -3.14159 -2.09689 1.04469 2.09695 -1.04466 0.00003 -3.14158 -3.13028 -1.03902 1.06250 -1.04032 1.05095 -3.13072 1.01168 3.10294 -1.07873 1.03910 3.13035 -1.06243 -1.05085 1.04040 3.13081 -3.10285 -1.01160 1.07881 3.14154 -1.06229 1.06217 -1.03252 1.04684 -3.11189 1.03238 3.11175 -1.04698 -2.09692 1.04472 2.09692 -1.04462 0.00001 -3.14154 -3.13036 -1.03911 1.06242 -1.04041 1.05084 -3.13082 1.01158 3.10284 -1.07882 1.03901 3.13027 -1.06250 -1.05096 1.04031 3.13071 -3.10294 -1.01168 1.07872 -3.14155 -1.06219 1.06227 -1.03240 1.04697 -3.11176 1.03251 3.11188 -1.04685 3.14158 -0.00002 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14156 0.00004 -0.00002 3.14159 3.14156 -0.00002 0.00002 -3.14157 -3.14158 0.00000 0.00002 -3.14159 -3.14158 0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00001 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14158 0.00001 -3.14155 3.14156 0.00000 0.00000 3.14156 -3.14157 -0.00001 0.00007 -3.14157 -3.14156 0.00000 -0.00007 3.14157 3.14156 0.00001 0.00000 3.14155 -3.14155 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001523 0.000446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.873788e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 25 26 27 28 29 30 30 31 28 29 22 26 23 27 20 26 21 27 8 10 11 12 9 13 14 15 16 18 17 19 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 20 50 21 51 24 52 25 53 22 23 24 25 54 55 28 29 30 31 31 56 57 1.8065 1.8065 1.413 1.4426 1.413 1.4426 1.4169 1.3332 1.4169 1.3332 1.5482 1.5591 1.5591 1.5502 1.5482 1.5591 1.5591 1.5502 1.4146 1.4346 1.4146 1.4346 1.1061 1.1047 1.1053 1.1047 1.1061 1.1053 1.1052 1.1058 1.1058 1.1061 1.1047 1.1053 1.1047 1.1061 1.1053 1.1052 1.1058 1.1058 1.4115 1.0918 1.4115 1.0918 1.4123 1.0954 1.4123 1.0954 1.4226 1.4226 1.3984 1.3984 1.0928 1.0928 1.4364 1.4364 1.3999 1.3999 1.4239 1.0916 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 28 22 23 20 21 8 8 8 10 10 11 9 9 9 13 13 14 6 6 16 7 7 17 6 6 6 32 32 33 6 6 6 35 35 36 6 6 6 38 38 39 7 7 7 41 41 42 7 7 7 44 44 45 7 7 7 47 47 48 8 8 20 9 9 21 8 8 24 9 9 25 4 4 16 5 5 17 2 2 20 3 3 21 18 18 22 19 19 23 2 2 4 3 3 5 1 1 26 1 1 27 28 28 31 29 29 30 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 29 26 27 26 27 10 11 12 11 12 12 13 14 15 14 15 15 16 18 18 17 19 19 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 20 50 50 21 51 51 24 52 52 25 53 53 16 22 22 17 23 23 20 24 24 21 25 25 22 54 54 23 55 55 4 28 28 5 29 29 26 30 30 27 31 31 31 56 56 30 57 57 89.2804 103.281 103.281 105.1887 105.1886 109.381 109.3818 112.3722 109.3226 108.166 108.166 109.3818 109.3809 112.3721 109.3226 108.166 108.1661 122.2307 118.716 119.0533 122.2307 118.716 119.0533 110.0649 111.8722 110.8521 107.8 108.2836 107.8381 111.8723 110.0646 110.8526 107.7997 107.838 108.2837 109.4871 111.8107 111.8107 107.5914 107.5911 108.3724 110.0646 111.8724 110.8526 107.7997 108.2837 107.838 111.8721 110.065 110.8521 107.8001 107.8381 108.2836 109.4871 111.8105 111.8108 107.5913 107.5912 108.3724 118.6952 121.8792 119.4257 118.6951 121.8792 119.4257 123.1942 118.9337 117.8721 123.1942 118.9337 117.8721 130.3476 109.3925 120.2599 130.3476 109.3925 120.2599 108.0221 129.0102 122.9677 108.0221 129.0102 122.9677 115.8297 121.8771 122.2932 115.8297 121.8771 122.2932 114.1158 117.1756 128.7087 114.1158 117.1756 128.7087 121.3099 111.8963 126.7937 121.3099 111.8963 126.7937 113.4635 121.7184 124.8181 113.4635 121.7184 124.8181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 28 28 26 26 22 22 27 27 23 23 26 26 20 20 27 27 21 21 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 13 13 14 14 15 15 9 9 9 14 14 14 15 15 15 9 9 9 13 13 13 15 15 15 9 9 9 13 13 13 14 14 14 6 6 18 18 6 6 16 16 7 7 19 19 7 7 17 17 8 8 50 50 9 9 51 51 8 8 52 52 9 9 53 53 4 4 16 16 5 5 17 17 2 2 20 20 3 3 21 21 2 2 4 4 3 3 5 5 1 1 26 26 1 1 27 27 28 28 56 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 28 28 29 29 22 22 26 26 23 23 27 27 20 20 26 26 21 21 27 27 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 26 30 27 31 20 24 4 28 21 25 5 29 16 22 2 28 17 23 3 29 16 18 16 18 16 18 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 17 19 17 19 17 19 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 20 50 20 50 24 52 24 52 21 51 21 51 25 53 25 53 4 22 4 22 5 23 5 23 22 54 22 54 23 55 23 55 2 24 2 24 3 25 3 25 18 54 18 54 19 55 19 55 1 30 1 30 1 31 1 31 31 56 31 56 30 57 30 57 29 57 29 180.0036 0.0039 -180.0038 -0.0041 0.001 180.0016 -0.0025 -180.002 -0.0014 -180.0011 0.0015 180.002 -180.0023 -0.0021 0.0029 180.0023 180.001 0.0 -0.0009 -180.0015 -120.1351 59.8633 120.1561 -59.8455 0.0102 -179.9914 -179.3582 -59.5354 60.8712 -59.6129 60.2098 -179.3835 57.9527 177.7755 -61.8179 59.5362 179.3584 -60.8707 -60.2085 59.6137 179.3846 -177.7742 -57.952 61.8189 180.0034 -60.8582 60.8653 -59.1501 59.9883 -178.2882 59.1557 178.2942 -59.9824 -120.1525 59.8482 120.1387 -59.8606 -0.0067 -180.006 -179.3594 -59.5372 60.8697 -59.6148 60.2074 -179.3857 57.951 177.7732 -61.8199 59.5341 179.3568 -60.8725 -60.2112 59.6116 179.3823 -177.7769 -57.9541 61.8165 -179.9984 -60.8601 60.8633 -59.1508 59.9875 -178.2891 59.1551 178.2934 -59.9832 179.9982 -0.001 -0.0002 180.0006 -179.9987 0.0016 -0.0003 180.0001 -179.9984 0.0008 0.0008 180.0001 179.9988 -0.0013 -0.0005 -180.0006 -179.9996 0.0002 -0.0003 -180.0005 -180.0016 -0.0005 -0.0009 180.0002 0.0007 -180.0 180.0003 -0.0004 -0.0002 180.0 179.9999 0.0001 0.0006 180.0 180.0008 0.0002 0.0009 -179.9993 180.0001 -0.0002 -180.0014 -0.0007 -0.0006 -180.0 -179.9998 0.0 0.0005 180.0003 -0.0001 -180.0004 180.0005 0.0002 -0.0003 180.0 -179.9997 0.0006 -0.0029 -180.0009 -180.0026 -0.0006 0.0033 180.0009 180.003 0.0006 -0.0003 180.0022 -180.0023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.02865 -0.00336 0.00132 -0.00745 -0.00207 0.00010 0.00019 0.02982 -0.01392 0.03842 0.04505 0.00031 0.01148 -0.00407 0.00944 0.08549 0.00404 0.00660 0.02655 -0.01581 0.01372 0.03029 0.09280 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.0000 2.0215 0.0005 2.0215 -137.8845 -182.1166 -195.1184 0.0000 0.0006 0.0056 33.8220 -10.4101 -23.4119 0.0000 0.0006 0.0056 0.0007 130.0829 -0.3257 0.0005 108.5768 -0.0473 0.0003 36.3481 -0.0987 0.0049 -35651.3511 -2008.8045 -563.1751 -0.0175 0.1247 -0.0212 -0.0852 0.2540 -0.2153 -6997.6443 -7051.5529 -489.1607 0.0725 0.2139 -0.0072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.3553999999997 AuxInfo=1/0/N:10,11,12,13,14,15,18,19,24,25,30,31,16,17,8,9,20,21,22,23,28,29,26,27,6,7,4,5,2,3,1/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2/rA:57SOON2N2CCC3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s6;s7;s7;s7;s8;s9;s8;s9;s4s16;s5s17;s2s20;s3s21;s18s22;s19s23;s2s4;s3s5;s1s26;s1s27;s28;s29s30;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s24;s25;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7357479 0.0320546 0.0311470 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= 316 316 316 316 316 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 29403 NPrTT= 148968 LenC2= 18246 LenP2D= 55506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 4.35D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1661.90776209679 -1662.14757872183 -0.239816625030 -1662.36461128167 -0.217032559842 -1661.00788821339 1.356723068276 -1662.47071528642 -1.462827073028 -1662.59313673393 -0.122421447515 -1662.60375410039 -0.010617366451 -1662.60436254546 -0.000608445071 -1662.60441158558 -0.000049040125 -1662.60441808764 -0.000006502056 -1662.60401941587 0.000398671763 -1662.60403574536 -0.000016329491 -1662.60403366954 0.000002075827 -1662.60403601388 -0.000002344341 -1662.60403608838 -0.000000074499 -1662.60403609030 -0.000000001924 -1662.60403609046 -0.000000000154 -1662.60403609052 -0.000000000065 -1662.60403609 18 1.656571393940e+03 -9.564340805907e+03 3.406535466153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433804 IEndB= 433804 NGot= 939524096 MDV= 939244203 LenX= 939244203 LenY= 939106862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25154914e-06 7.95307667e-01 2.12751781e-04 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000000104 0.050421016 0.000016659 -0.001905107 0.004351689 0.000001194 0.001904756 0.004352174 0.000001815 0.004400598 -0.008931098 -0.000003566 -0.004400352 -0.008931272 -0.000000798 0.001484196 -0.002263395 -0.000008449 -0.001484126 -0.002262787 0.000006274 0.010176176 0.002332402 -0.000003788 -0.010176833 0.002333705 0.000005754 0.002212557 0.001169996 0.003104126 0.002210774 0.001172484 -0.003096511 0.000073072 -0.000881115 0.000002907 -0.002213055 0.001170763 -0.003102988 -0.002209975 0.001171988 0.003096752 -0.000073509 -0.000881182 -0.000002851 -0.004478111 -0.011948726 -0.000004722 0.004478820 -0.011949397 -0.000002179 0.009006369 0.004952167 0.000004612 -0.009006156 0.004951729 -0.000001422 -0.016828610 0.005890676 0.000004333 0.016828145 0.005891069 -0.000002918 0.006468015 -0.004367052 -0.000002004 -0.006466944 -0.004368512 0.000000109 -0.010795895 0.003087743 0.000002445 0.010795235 0.003088610 -0.000000956 0.000230162 0.003840121 0.000001485 -0.000230007 0.003839734 -0.000000003 0.022253887 -0.005595910 -0.000002638 -0.022254151 -0.005595563 0.000000031 -0.013997708 -0.023150158 -0.000005744 0.013997730 -0.023150523 -0.000010121 0.007581392 -0.000595468 -0.001135541 -0.002312402 0.006510426 -0.000302808 -0.002716395 -0.003327466 0.004800962 -0.002306662 0.006512173 0.000314149 0.007577423 -0.000598928 0.001136041 -0.002717325 -0.003313823 -0.004811793 0.005979690 0.002716345 0.000004079 -0.002416515 -0.003316462 0.005539061 -0.002422132 -0.003302323 -0.005545258 -0.007581051 -0.000595847 0.001135443 0.002312795 0.006511157 0.000306232 0.002716291 -0.003324757 -0.004803080 0.002306125 0.006511071 -0.000311011 -0.007577617 -0.000598702 -0.001136117 0.002717457 -0.003316802 0.004809903 -0.005979773 0.002716248 -0.000002143 0.002416316 -0.003313250 -0.005540740 0.002422221 -0.003305699 0.005543604 0.001704911 -0.000737019 -0.000003637 -0.001704668 -0.000737094 0.000003039 0.000250030 0.001984614 0.000002343 -0.000250218 0.001984724 -0.000000515 -0.001587825 0.004556195 0.000002060 0.001587884 0.004556239 0.000000319 0.003910086 -0.001958469 -0.000000954 -0.003910095 -0.001958460 -0.000000476 0.050421016 0.006902129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1662.61860928594 -1662.61861707056 -0.000007784618 -1662.61861701779 0.000000052770 -1662.61861708526 -0.000000067465 -1662.61861708950 -0.000000004237 -1662.61861709065 -0.000000001156 -1662.61861709077 -0.000000000118 -1662.61861709084 -0.000000000070 -1662.61861709 8 1.655287274063e+03 -9.475778583853e+03 3.363066900057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433804 IEndB= 433804 NGot= 939524096 MDV= 939244203 LenX= 939244203 LenY= 939106862 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 V V V V V V V V V V V V V V V V V V V V V -88.137218 -18.838594 -18.838594 -14.014121 -14.014119 -10.009039 -10.009024 -9.970871 -9.970871 -9.962010 -9.962004 -9.945704 -9.945703 -9.928330 -9.928050 -9.925245 -9.925243 -9.922922 -9.922921 -9.920935 -9.920934 -9.915344 -9.915344 -9.912444 -9.912441 -9.886171 -9.886171 -9.886164 -9.886163 -9.885893 -9.885893 -7.738005 -5.760147 -5.755190 -5.749232 -1.034631 -1.034596 -0.861979 -0.861524 -0.829383 -0.792733 -0.789540 -0.749512 -0.744600 -0.722191 -0.696345 -0.689632 -0.685078 -0.678991 -0.658820 -0.624658 -0.619768 -0.618125 -0.618124 -0.610391 -0.586448 -0.568701 -0.561005 -0.552040 -0.549912 -0.514803 -0.512935 -0.503822 -0.493065 -0.478851 -0.458949 -0.456708 -0.452343 -0.440671 -0.429355 -0.425830 -0.423032 -0.419956 -0.405597 -0.404369 -0.395604 -0.392786 -0.392654 -0.388535 -0.384222 -0.380995 -0.369594 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0.311446 0.313574 0.316262 0.318300 0.322377 0.324254 0.326774 0.338556 0.341410 0.343052 0.349453 0.350530 0.355216 0.357483 0.361263 0.366632 0.369786 0.375295 0.377274 0.384890 0.385383 0.387411 0.388010 0.389212 0.389438 0.392039 0.399899 0.405164 0.409983 0.413939 0.414414 0.423068 0.426510 0.426733 0.428568 0.429826 0.431771 0.437205 0.439454 0.441355 0.452763 0.466344 0.468496 0.473917 0.482147 0.482986 0.483908 0.496863 0.501592 0.502320 0.511707 0.512040 0.518082 0.526658 0.533081 0.551513 0.561517 0.562277 0.572819 0.574592 0.576330 0.596184 0.600582 0.611354 0.620749 0.623810 0.626740 0.634213 0.641820 0.650861 0.658250 0.665452 0.666236 0.675703 0.684965 0.697732 0.723796 0.726464 0.750032 0.763185 0.771358 0.785769 0.789431 0.822190 0.832687 0.835971 0.848577 0.872339 0.889738 0.893853 0.905095 0.921700 0.927752 0.927755 0.935858 0.939862 0.949516 0.949556 0.962387 0.963083 0.975967 0.993012 1.001755 1.002288 1.011266 1.042272 1.042729 1.062979 1.071185 1.075960 1.080551 1.086921 1.087053 1.087403 1.092904 1.105338 1.123310 1.124260 1.137121 1.137148 1.146269 1.152471 1.152521 1.162659 1.167876 1.172929 1.184590 1.191412 1.207890 1.250437 1.252393 1.254154 1.255206 1.255398 1.274777 1.284423 1.296879 1.297111 1.411847 1.436532 1.439071 1.464230 1.483516 1.496757 1.522452 1.771930 1.781358 5.075829 5.117496 5.266157 7.578171 22.302956 22.342929 22.405436 22.428130 22.517260 22.534609 22.537218 22.570898 22.572825 22.591332 22.591804 22.628117 22.628470 22.628792 22.628819 22.652973 22.654641 22.664622 22.668936 22.703932 22.705271 22.720567 22.721239 22.767670 22.785068 22.785746 31.536853 31.548699 41.524523 41.526483 191.865200 121.095711 29.115416 29.115459 22.045966 22.046199 15.952912 15.954550 15.952845 15.952937 15.952602 15.953246 15.952116 15.952226 15.954276 15.954544 15.960347 15.960464 15.954419 15.954542 15.955421 15.955526 15.954829 15.954881 15.953123 15.953432 15.956107 15.956108 15.956920 15.956978 15.956238 15.956251 18.393344 17.454833 17.461349 17.471688 2.373753 2.374552 2.206110 2.212192 1.693191 1.526092 1.524715 1.479911 1.447883 1.587564 1.837680 1.748581 1.651873 1.842979 1.769535 1.437121 1.356327 1.336237 1.336237 1.648078 1.689975 1.695249 1.648772 1.602279 1.618029 1.760973 1.484155 1.541277 1.765207 1.390644 1.612722 1.572225 1.466075 1.386722 1.268569 1.333920 1.368306 1.354534 1.249804 1.224210 1.425137 0.971200 0.974864 1.357782 1.473621 1.406974 1.334956 1.426655 1.540545 1.096646 1.592220 1.611553 0.976271 1.036773 1.118209 1.109367 1.704769 1.064564 1.058990 1.698292 1.081932 1.947898 1.389107 1.708658 1.494870 1.260636 1.420304 1.424982 1.247139 1.353573 1.357525 1.232400 1.980002 1.618203 1.990038 1.350307 1.443347 1.444840 1.466425 1.792102 1.666396 1.541297 1.675612 1.669067 1.623338 2.167938 2.550524 2.029196 1.822617 1.884171 1.533897 1.758068 2.042079 1.349029 1.269768 1.807876 1.818951 1.298768 1.346233 1.386157 1.174314 1.176488 1.120642 1.123384 1.399689 1.420666 1.311515 1.217421 1.199335 1.755017 1.617522 1.795798 1.860842 0.993325 0.910492 1.111811 1.112079 1.117302 0.943890 0.943749 1.304923 1.388553 1.359507 1.118205 1.319232 1.250884 1.241958 1.241984 1.564070 1.496986 1.282958 1.158571 1.512399 1.512621 1.421085 1.459748 1.677549 2.066293 1.263361 1.270282 1.308399 1.628120 1.666484 1.396870 1.356597 1.373145 1.163358 1.312207 1.498804 1.106917 1.472087 1.863775 1.171254 2.166649 1.917639 1.704415 1.381209 2.012622 1.554369 1.399963 1.916577 1.908743 1.367979 1.860925 1.787332 2.075810 2.119245 1.603301 2.027581 1.710862 1.857932 2.136827 2.167695 1.683190 1.256900 2.239678 1.925363 1.030769 1.438287 2.083244 2.245067 2.639158 1.680484 2.465598 1.994449 2.683394 1.477863 2.648341 1.610275 2.551661 2.537585 1.782444 1.716923 1.920680 2.199711 2.425848 1.593856 2.226084 1.514610 2.541142 2.020124 2.056339 1.641501 2.564582 2.419173 1.609607 1.636566 2.258275 2.352148 1.984191 2.355301 2.387530 2.338946 1.944783 2.636339 1.725247 2.537030 2.683219 2.653221 2.891279 2.523926 2.582266 2.890378 2.067552 1.993232 2.373664 2.214842 2.244273 2.269816 2.036714 2.065415 2.142765 2.652236 2.703947 2.230356 2.072979 2.597288 2.445531 2.591600 2.504756 2.787377 2.804734 2.782704 2.730705 2.712217 2.644567 2.780465 2.782304 2.692582 3.176934 3.176972 3.038503 3.054299 2.946486 2.858411 2.981218 2.873255 3.016828 2.810055 2.786640 2.814397 2.716745 2.821737 2.713252 2.630905 2.630730 2.877609 2.937022 3.150013 2.899862 3.025234 2.571572 2.571519 2.906353 2.603616 2.603690 2.787025 2.657918 2.723830 2.715532 2.850634 3.050413 3.071569 2.655178 2.833989 2.558823 2.558965 2.873623 2.903250 3.032252 2.973325 3.036719 3.209823 3.155680 3.427149 3.052253 3.553624 4.017535 5.458096 5.428949 13.835000 13.885208 13.857710 29.886131 57.407106 57.408085 57.409988 57.413207 57.408135 57.412980 57.409879 57.406700 57.406907 57.399204 57.399256 57.396215 57.396224 57.398138 57.398137 57.401099 57.400869 57.398596 57.392522 57.390166 57.389614 57.397365 57.398105 57.392052 57.384504 57.384612 80.067811 80.066309 105.841572 105.841652 495.485543 1.655287274063D+03 PT7945.900S 2018-04-10T02:07:57.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74106 1.22729 0.97884 1.00468 1.09895 0.88039 1.79021 1.79995 1.80648 0.21134 0.20950 0.20900 0.60455 0.73502 0.81024 0.22183 0.47851 0.79827 1.13240 0.85921 0.95676 0.90483 1.09377 1.08475 1.24045 0.26619 0.26132 0.46283 1.13240 0.85921 0.95676 0.90483 1.09377 1.08475 1.24045 0.26619 0.26132 0.46283 1.15978 0.83027 0.88779 0.76028 0.90502 1.12914 0.88310 -0.11586 0.29246 0.28689 1.15978 0.83027 0.88779 0.76028 0.90502 1.12914 0.88310 -0.11586 0.29246 0.28689 1.17434 0.81393 0.72550 0.50796 0.85300 0.87026 0.86145 0.05750 0.01257 -0.00031 1.17434 0.81393 0.72550 0.50796 0.85300 0.87026 0.86145 0.05750 0.01257 -0.00031 1.17439 0.81386 0.75463 0.41007 0.91340 0.91464 0.76138 -0.16022 -0.37526 0.21654 1.17439 0.81386 0.75463 0.41007 0.91340 0.91464 0.76138 -0.16022 -0.37526 0.21654 1.17424 0.81423 0.72703 0.69214 0.91989 0.91237 0.88496 0.21963 0.20981 0.16353 1.17424 0.81423 0.72703 0.69215 0.91989 0.91225 0.88510 0.21965 0.20954 0.16378 1.17423 0.81422 0.72476 0.71143 0.91715 0.87947 0.92508 0.24882 0.14693 0.22615 1.17424 0.81423 0.72703 0.69214 0.91989 0.91234 0.88499 0.21963 0.20976 0.16359 1.17424 0.81423 0.72703 0.69215 0.91989 0.91228 0.88507 0.21965 0.20959 0.16372 1.17423 0.81422 0.72476 0.71143 0.91715 0.87947 0.92508 0.24882 0.14693 0.22615 1.17429 0.81390 0.74562 0.58967 0.91495 0.95680 0.77702 0.12879 0.21432 0.23846 1.17429 0.81390 0.74562 0.58967 0.91495 0.95680 0.77702 0.12879 0.21432 0.23846 1.17434 0.81401 0.75153 0.53534 0.92533 0.93558 0.76965 0.10171 0.12522 0.24369 1.17434 0.81401 0.75153 0.53534 0.92533 0.93558 0.76965 0.10172 0.12523 0.24369 1.17432 0.81387 0.76125 0.40178 0.93549 0.84593 0.82788 -0.06364 0.05048 0.23445 1.17432 0.81387 0.76125 0.40178 0.93549 0.84593 0.82788 -0.06364 0.05048 0.23445 1.17435 0.81385 0.77157 0.31460 0.74473 0.97920 0.84863 -0.02223 -0.06409 0.20223 1.17435 0.81385 0.77157 0.31460 0.74473 0.97920 0.84863 -0.02223 -0.06409 0.20223 1.17429 0.81407 0.74514 0.56260 0.93064 0.93576 0.78763 0.07554 0.15332 0.24181 1.17429 0.81407 0.74514 0.56260 0.93064 0.93576 0.78763 0.07554 0.15332 0.24181 1.17446 0.81374 0.78508 0.32551 0.94810 0.73100 0.84468 -0.19639 0.18442 0.19036 1.17446 0.81374 0.78508 0.32551 0.94810 0.73100 0.84468 -0.19639 0.18442 0.19036 1.17421 0.81383 0.73845 0.69897 0.89335 0.91305 0.86138 -0.06950 -0.07990 0.29883 1.17421 0.81383 0.73845 0.69897 0.89335 0.91305 0.86138 -0.06950 -0.07990 0.29883 1.17434 0.81403 0.75099 0.55122 0.91770 0.93343 0.77785 0.10569 0.09272 0.21023 1.17434 0.81403 0.75099 0.55122 0.91770 0.93343 0.77785 0.10569 0.09272 0.21023 0.51527 0.26787 0.51759 0.26635 0.51415 0.25676 0.51760 0.26640 0.51526 0.26787 0.51415 0.25675 0.51509 0.25586 0.51560 0.26156 0.51559 0.26153 0.51527 0.26787 0.51759 0.26635 0.51415 0.25676 0.51760 0.26641 0.51526 0.26787 0.51415 0.25675 0.51509 0.25586 0.51560 0.26156 0.51559 0.26153 0.51521 0.20622 0.51521 0.20622 0.51872 0.24379 0.51872 0.24378 0.51499 0.22764 0.51499 0.22764 0.51099 0.20568 0.51099 0.20568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.393895 -0.262513 -0.262513 -0.018851 -0.018851 0.123796 0.123797 0.576574 0.576575 -0.717848 -0.717862 -0.768242 -0.717848 -0.717863 -0.768243 -0.553821 -0.553821 -0.376405 -0.376406 0.018192 0.018191 0.237170 0.237171 -0.420792 -0.420791 0.199027 0.199027 -0.242674 -0.242673 -0.328195 -0.328195 0.216862 0.216057 0.229090 0.216000 0.216861 0.229098 0.229048 0.222839 0.222877 0.216862 0.216058 0.229090 0.215999 0.216861 0.229099 0.229048 0.222838 0.222878 0.278571 0.278572 0.237495 0.237495 0.257371 0.257371 0.283326 0.283326 0.00000 -10.00904 -10.00902 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0.21217 0.16414 1.17426 0.81424 0.72355 0.71721 0.91697 0.86751 0.91940 0.24487 0.13974 0.22821 1.17428 0.81426 0.72572 0.70078 0.90743 0.91007 0.87855 0.21116 0.21217 0.16413 1.17428 0.81426 0.72572 0.70078 0.90744 0.91010 0.87850 0.21118 0.21223 0.16406 1.17426 0.81424 0.72355 0.71721 0.91697 0.86751 0.91940 0.24487 0.13974 0.22821 1.17433 0.81392 0.74560 0.60256 0.90569 0.95374 0.77153 0.11908 0.21910 0.24393 1.17433 0.81392 0.74560 0.60256 0.90569 0.95374 0.77153 0.11908 0.21910 0.24393 1.17437 0.81403 0.75083 0.55547 0.91907 0.92703 0.76511 0.13428 0.09932 0.25079 1.17437 0.81403 0.75083 0.55547 0.91907 0.92703 0.76511 0.13428 0.09932 0.25079 1.17432 0.81388 0.76163 0.40106 0.91930 0.86360 0.82485 -0.06181 0.03245 0.23408 1.17432 0.81388 0.76163 0.40106 0.91930 0.86360 0.82485 -0.06181 0.03245 0.23408 1.17437 0.81385 0.77080 0.32982 0.74340 0.96975 0.84952 -0.04876 -0.04375 0.20397 1.17437 0.81385 0.77080 0.32982 0.74340 0.96975 0.84952 -0.04876 -0.04375 0.20397 1.17432 0.81409 0.74483 0.57151 0.91257 0.93888 0.78516 0.05567 0.15973 0.24596 1.17432 0.81409 0.74483 0.57151 0.91257 0.93888 0.78516 0.05567 0.15973 0.24596 1.17448 0.81377 0.78421 0.33371 0.94010 0.73520 0.84022 -0.23064 0.16770 0.19400 1.17448 0.81377 0.78421 0.33371 0.94010 0.73520 0.84022 -0.23064 0.16770 0.19400 1.17433 0.81385 0.73454 0.73897 0.87803 0.88226 0.84810 -0.05219 -0.05491 0.29721 1.17433 0.81385 0.73454 0.73897 0.87803 0.88226 0.84810 -0.05219 -0.05491 0.29721 1.17437 0.81404 0.75313 0.55582 0.92042 0.92341 0.77091 0.08595 0.08923 0.21309 1.17437 0.81404 0.75313 0.55582 0.92042 0.92341 0.77091 0.08595 0.08923 0.21309 0.51094 0.27833 0.51330 0.27238 0.51044 0.26475 0.51330 0.27239 0.51094 0.27833 0.51044 0.26475 0.51135 0.26673 0.51143 0.26905 0.51143 0.26904 0.51094 0.27833 0.51330 0.27239 0.51044 0.26475 0.51330 0.27238 0.51094 0.27833 0.51044 0.26475 0.51135 0.26673 0.51143 0.26904 0.51143 0.26905 0.51429 0.21104 0.51429 0.21104 0.51691 0.24890 0.51691 0.24890 0.51172 0.23484 0.51172 0.23484 0.50724 0.20965 0.50724 0.20965 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.327578 -0.260203 -0.260203 -0.049214 -0.049214 0.102304 0.102305 0.562469 0.562469 -0.698557 -0.698566 -0.745963 -0.698563 -0.698561 -0.745963 -0.549452 -0.549452 -0.390300 -0.390300 0.036631 0.036631 0.237036 0.237036 -0.402734 -0.402735 0.247253 0.247253 -0.260185 -0.260185 -0.300383 -0.300383 0.210727 0.214318 0.224808 0.214307 0.210727 0.224811 0.221920 0.219522 0.219530 0.210727 0.214308 0.224811 0.214317 0.210727 0.224808 0.221920 0.219529 0.219523 0.274669 0.274669 0.234192 0.234192 0.253434 0.253434 0.283110 0.283110 0.00000 -9.81465652e-07 5.20185257e-01 3.00401985e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 1.3222 0.0008 1.3222 -131.1238 -181.9881 -196.2081 0.0000 -0.0005 0.0033 38.6496 -12.2148 -26.4348 0.0000 -0.0005 0.0033 0.0007 43.0013 -0.3005 0.0005 62.4845 -0.0221 0.0004 3.5742 -0.0848 -0.0012 -37674.7399 -1645.4274 -569.3389 -0.0189 0.1895 -0.0226 -0.0744 0.2489 -0.1580 -7281.6097 -7572.4067 -420.3414 0.0806 0.0796 -0.0081 0 -1662.6186171 4.155E-9 7.832E-6 28.7349976,-9.0813892,-19.6536084,0.000037,-0.0003437,0.002472 C01 [X(C26H26N2O2S1)] -0.000001 0.5201853 0.0003004 @ 0.000000001 -0.000006495 0.000004779 -0.000001048 0.000011300 0.000002556 0.000001054 0.000011295 0.000002097 -0.000002227 0.000006706 0.000004588 0.000002224 0.000006717 0.000000326 0.000023356 0.000004922 -0.000001139 -0.000023365 0.000004957 -0.000000125 -0.000014395 -0.000002104 0.000000152 0.000014436 -0.000002043 -0.000001178 -0.000010633 -0.000004891 0.000001298 -0.000009790 -0.000005428 -0.000000541 -0.000010144 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-0.000000863 0.000000234 0.000000486 -0.000003595 0.000000561 -0.000000158 -0.000003492 0.000001229 0.000000584 -0.000000887 0.000001778 0.000000805 -0.000001773 0.000000249 -0.000000092 -0.000000454 0.000002055 -0.000001141 -0.000003475 0.000001037 -0.000000798 -0.000001795 0.000000291 0.000000129 -0.000001666 0.000002212 0.000000161 0.000002143 0.000000473 -0.000000313 0.000002201 0.000000381 0.000000339 0.000005193 -0.000002945 -0.000000858 -0.000005127 -0.000002923 -0.000000088 -0.000000333 -0.000000142 0.000000428 0.000000447 -0.000000144 0.000000347 -0.000002086 0.000000274 -0.000000009 0.000002094 0.000000272 -0.000000004 -0.000011469 -0.000005185 -0.000000110 0.000011469 -0.000005185 -0.000000134 404.3553999999997 AuxInfo=1/0/N:10,11,12,13,14,15,18,19,24,25,30,31,16,17,8,9,20,21,22,23,28,29,26,27,6,7,4,5,2,3,1/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2/rA:57SOON2N2CCC3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s6;s7;s7;s7;s8;s9;s8;s9;s4s16;s5s17;s2s20;s3s21;s18s22;s19s23;s2s4;s3s5;s1s26;s1s27;s28;s29s30;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s24;s25;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000292429 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C26H26N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.3553999999997 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,18,19,24,25,30,31,16,17,8,9,20,21,22,23,28,29,26,27,6,7,4,5,2,3,1/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2/rA:57SOON2N2CCC3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s6;s7;s7;s7;s8;s9;s8;s9;s4s16;s5s17;s2s20;s3s21;s18s22;s19s23;s2s4;s3s5;s1s26;s1s27;s28;s29s30;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s24;s25;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5948.inp" -scrdir="/scratch/" chk=000292429-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 000292429 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000049 0.000008 0.001076 0.000528 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.779579e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2794.8058157761 370 860 370 114 114 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 57 57 57 1.00e+00 60 F C26H26N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.3553999999997 AuxInfo=1/0/N:10,11,12,13,14,15,18,19,24,25,30,31,16,17,8,9,20,21,22,23,28,29,26,27,6,7,4,5,2,3,1/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,28.2/rA:57SOON2N2CCC3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s6;s7;s7;s7;s8;s9;s8;s9;s4s16;s5s17;s2s20;s3s21;s18s22;s19s23;s2s4;s3s5;s1s26;s1s27;s28;s29s30;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s24;s25;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7357480 0.0320546 0.0311470 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= 29403 NPrTT= 148968 LenC2= 18246 LenP2D= 55506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 4.35D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1661.94498431068 -1662.17374013970 -0.228755829022 -1662.36968083629 -0.195940696585 -1661.09314503599 1.276535800303 -1662.49281173768 -1.399666701692 -1662.60243503605 -0.109623298375 -1662.61747492541 -0.015039889362 -1662.61837044264 -0.000895517231 -1662.61843036043 -0.000059917787 -1662.61843904563 -0.000008685199 -1662.61860421196 -0.000165166327 -1662.61861661498 -0.000012403019 -1662.61861416016 0.000002454815 -1662.61861700661 -0.000002846444 -1662.61861708726 -0.000000080650 -1662.61861708759 -0.000000000334 -1662.61861708776 -0.000000000168 -1662.61861708780 -0.000000000040 -1662.61861709 18 1.655287278923e+03 -9.475778616205e+03 3.363066904418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 434416 IEndB= 434416 NGot= 939524096 MDV= 939243591 LenX= 939243591 LenY= 939106250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523152 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= 510000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.92D-14 1.00D-09 XBig12= 3.09D+03 5.07D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.92D-14 1.00D-09 XBig12= 6.79D+02 4.25D+00. 171 vectors produced by pass 2 Test12= 2.92D-14 1.00D-09 XBig12= 2.51D+00 1.40D-01. 171 vectors produced by pass 3 Test12= 2.92D-14 1.00D-09 XBig12= 1.86D-03 3.26D-03. 114 vectors produced by pass 4 Test12= 2.92D-14 1.00D-09 XBig12= 2.06D-07 4.45D-05. 19 vectors produced by pass 5 Test12= 2.92D-14 1.00D-09 XBig12= 2.71D-11 3.69D-07. 2 vectors produced by pass 6 Test12= 2.92D-14 1.00D-09 XBig12= 6.61D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 819 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 440.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 858.278 0.000 295.404 0.000 0.003 168.784 1403.174 0.000 682.917 0.001 0.014 265.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8781.700S 2018-04-10T02:44:47.000+02:00 -88.13722 -18.83859 -18.83859 -14.01412 -14.01412 -10.00904 -10.00902 -9.97087 -9.97087 -9.96201 -9.96200 -9.94570 -9.94570 -9.92833 -9.92805 -9.92524 -9.92524 -9.92292 -9.92292 -9.92093 -9.92093 -9.91534 -9.91534 -9.91244 -9.91244 -9.88617 -9.88617 -9.88616 -9.88616 -9.88589 -9.88589 -7.73801 -5.76015 -5.75519 -5.74923 -1.03463 -1.03460 -0.86198 -0.86152 -0.82938 -0.79273 -0.78954 -0.74951 -0.74460 -0.72219 -0.69635 -0.68963 -0.68508 -0.67899 -0.65882 -0.62466 -0.61977 -0.61812 -0.61812 -0.61039 -0.58645 -0.56870 -0.56101 -0.55204 -0.54991 -0.51480 -0.51294 -0.50382 -0.49306 -0.47885 -0.45895 -0.45671 -0.45234 -0.44067 -0.42936 -0.42583 -0.42303 -0.41996 -0.40560 -0.40437 -0.39560 -0.39279 -0.39265 -0.38853 -0.38422 -0.38099 -0.36959 -0.36784 -0.36506 -0.36053 -0.35553 -0.35276 -0.35093 -0.34874 -0.33388 -0.33363 -0.32867 -0.32252 -0.32161 -0.32141 -0.31966 -0.31487 -0.31281 -0.30542 -0.29787 -0.29277 -0.29131 -0.29099 -0.28997 -0.28345 -0.28341 -0.25500 -0.24404 -0.24362 -0.24359 -0.22407 -0.22111 -0.21971 -0.19252 -0.11357 -0.06439 -0.03883 -0.03488 -0.03092 -0.02216 -0.01733 0.01773 0.02537 0.04994 0.05864 0.06317 0.07658 0.08632 0.09349 0.09374 0.09757 0.09838 0.10731 0.10778 0.11326 0.11530 0.11541 0.11858 0.11860 0.12184 0.12547 0.13663 0.14184 0.14193 0.14520 0.14572 0.15126 0.15520 0.16016 0.16075 0.16218 0.16219 0.17054 0.17306 0.17306 0.17399 0.17919 0.18470 0.18899 0.19946 0.19978 0.20797 0.20797 0.20850 0.21307 0.21733 0.22097 0.23353 0.23353 0.23621 0.23831 0.24520 0.24524 0.25264 0.25795 0.26351 0.26692 0.26928 0.27464 0.27893 0.28226 0.28354 0.28696 0.28985 0.29229 0.29565 0.29753 0.30619 0.31145 0.31357 0.31626 0.31830 0.32238 0.32425 0.32677 0.33856 0.34141 0.34305 0.34945 0.35053 0.35522 0.35748 0.36126 0.36663 0.36979 0.37529 0.37727 0.38489 0.38538 0.38741 0.38801 0.38921 0.38944 0.39204 0.39990 0.40516 0.40998 0.41394 0.41441 0.42307 0.42651 0.42673 0.42857 0.42983 0.43177 0.43720 0.43945 0.44136 0.45276 0.46634 0.46850 0.47392 0.48215 0.48299 0.48391 0.49686 0.50159 0.50232 0.51171 0.51204 0.51808 0.52666 0.53308 0.55151 0.56152 0.56228 0.57282 0.57459 0.57633 0.59618 0.60058 0.61135 0.62075 0.62381 0.62674 0.63421 0.64182 0.65086 0.65825 0.66545 0.66624 0.67570 0.68497 0.69773 0.72380 0.72646 0.75003 0.76318 0.77136 0.78577 0.78943 0.82219 0.83269 0.83597 0.84858 0.87234 0.88974 0.89385 0.90509 0.92170 0.92775 0.92776 0.93586 0.93986 0.94952 0.94956 0.96239 0.96308 0.97597 0.99301 1.00175 1.00229 1.01127 1.04227 1.04273 1.06298 1.07119 1.07596 1.08055 1.08692 1.08705 1.08740 1.09290 1.10534 1.12331 1.12426 1.13712 1.13715 1.14627 1.15247 1.15252 1.16266 1.16788 1.17293 1.18459 1.19141 1.20789 1.25044 1.25239 1.25415 1.25521 1.25540 1.27478 1.28442 1.29688 1.29711 1.41185 1.43653 1.43907 1.46423 1.48352 1.49676 1.52245 1.77193 1.78136 5.07583 5.11750 5.26616 7.57817 22.30296 22.34293 22.40544 22.42813 22.51726 22.53461 22.53722 22.57090 22.57283 22.59133 22.59180 22.62812 22.62847 22.62879 22.62882 22.65297 22.65464 22.66462 22.66894 22.70393 22.70527 22.72057 22.72124 22.76767 22.78507 22.78575 31.53685 31.54870 41.52452 41.52648 191.86520 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.327578 -0.260203 -0.260204 -0.049214 -0.049213 0.102304 0.102304 0.562470 0.562470 -0.698558 -0.698566 -0.745962 -0.698562 -0.698561 -0.745963 -0.549451 -0.549452 -0.390300 -0.390299 0.036630 0.036630 0.237036 0.237036 -0.402734 -0.402735 0.247252 0.247252 -0.260185 -0.260185 -0.300382 -0.300382 0.210727 0.214318 0.224808 0.214307 0.210727 0.224811 0.221920 0.219522 0.219530 0.210727 0.214308 0.224811 0.214317 0.210727 0.224808 0.221920 0.219529 0.219523 0.274669 0.274669 0.234192 0.234192 0.253434 0.253434 0.283110 0.283110 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 S O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C 0.327578 -0.260203 -0.260204 -0.049214 -0.049213 0.102304 0.102304 0.562470 0.562470 -0.048705 -0.048721 -0.084990 -0.048717 -0.048708 -0.084991 -0.274782 -0.274783 -0.156108 -0.156107 0.036630 0.036630 0.237036 0.237036 -0.149301 -0.149301 0.247252 0.247252 -0.260185 -0.260185 -0.017272 -0.017273 0.00000 1.96068007e-08 -5.20184785e-01 1.83663323e-04 8.58277632e+02 -6.39681110e-05 2.95404249e+02 3.01086376e-04 3.07273709e-03 1.68783848e+02 -0.0022 0.0024 0.0025 3.4522 4.6448 7.7380 17.6963 21.3846 24.5821 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9451 21.3550 24.5821 37.4331 41.9877 66.4482 69.0281 75.8302 92.3446 115.4614 121.1398 151.7107 181.5385 185.6540 209.2225 212.5450 231.2353 246.4332 258.2581 258.4760 259.2932 261.2890 281.4152 292.6984 306.3442 311.3482 311.5099 315.0172 337.4531 344.4594 347.5812 358.4393 369.0591 398.6167 421.5040 430.1139 439.0793 449.2230 451.3777 451.4144 492.7804 499.6633 512.7137 524.3261 533.0540 575.0128 587.5387 606.6564 644.5206 648.0046 648.9593 686.0121 686.7275 688.0400 690.3213 712.9049 754.4072 754.5259 783.3238 788.4281 823.8927 823.9175 825.6256 825.6926 834.8577 842.0388 843.8979 904.6296 904.6380 909.6386 919.8830 921.0220 921.0268 932.3431 932.5921 935.0148 938.5515 941.6210 941.6245 949.4381 956.2698 956.2870 1021.8066 1021.8250 1026.5315 1026.5322 1046.2464 1077.9263 1078.2412 1116.2676 1117.1113 1155.5066 1170.1252 1184.9116 1187.2678 1205.1121 1206.4636 1206.4662 1212.0828 1214.7476 1225.2730 1250.7347 1269.4975 1271.8402 1285.4348 1286.3927 1343.7301 1375.4199 1375.8515 1376.9512 1376.9547 1379.3850 1379.3905 1406.5681 1406.6033 1425.5355 1427.0999 1456.8028 1460.8323 1461.1533 1461.7299 1461.7302 1465.9540 1465.9593 1470.2347 1470.2700 1477.7576 1483.5260 1483.8898 1487.7655 1487.7669 1498.5536 1498.5993 1553.9583 1577.0031 1609.1181 1613.7118 1622.1454 1626.4964 2973.5108 2973.5165 2974.3321 2974.3376 2979.8006 2979.8611 3069.6622 3069.6641 3069.8488 3069.8506 3070.6313 3070.6362 3078.4727 3078.6112 3078.8480 3078.8553 3082.1904 3082.2111 3140.9233 3140.9377 3176.2966 3176.3369 3186.6877 3186.7080 3189.0565 3206.3431 5.3997 3.0463 5.6856 4.9356 3.2486 5.1224 6.7375 6.4044 4.8438 4.5865 5.0572 5.6277 4.5987 4.4754 1.2628 1.1456 3.7482 3.6466 3.0815 3.1263 1.1135 1.0687 3.4058 5.3641 3.8588 1.0875 1.0898 3.1120 3.6890 2.9746 3.9175 2.6184 3.1379 4.0436 3.5240 3.8827 3.4898 3.4762 3.2328 3.2845 4.2402 6.5039 4.3233 3.8544 4.2874 3.6038 6.1896 6.2790 10.0669 3.7752 3.6866 8.4317 6.3303 7.7181 6.2328 6.4854 4.3694 4.3826 6.1532 6.2745 1.4607 1.4571 3.1404 3.2428 1.2970 10.3100 11.5714 1.5381 1.5383 4.8524 3.8839 1.6609 1.6608 1.6892 1.6771 1.3992 4.7098 1.2227 1.2223 7.2344 1.3217 1.3215 1.4120 1.4138 1.3774 1.3775 1.6289 2.0174 2.0270 2.2139 2.1893 4.7939 3.3942 1.8221 2.0382 2.4186 2.9745 2.9744 2.8035 2.6115 3.4791 2.1580 1.9611 1.9384 2.1353 2.3408 4.4131 4.0735 4.0115 1.1843 1.1843 1.3111 1.2968 1.2116 1.2119 4.2034 4.2403 7.2523 2.3499 2.4150 1.0506 1.0506 1.0478 1.0478 1.1517 1.1549 4.7170 1.0766 1.1350 1.0503 1.0503 1.0832 1.0842 8.9097 7.5007 8.6299 8.5846 8.0360 8.5630 1.0351 1.0351 1.0346 1.0346 1.0358 1.0358 1.1003 1.1003 1.0999 1.0999 1.1005 1.1005 1.0987 1.0987 1.0996 1.0996 1.0991 1.0991 1.0882 1.0882 1.0960 1.0960 1.0916 1.0916 1.0907 1.1010 0.0009 0.0008 0.0020 0.0041 0.0034 0.0133 0.0189 0.0217 0.0243 0.0360 0.0437 0.0763 0.0893 0.0909 0.0326 0.0305 0.1181 0.1305 0.1211 0.1231 0.0441 0.0430 0.1589 0.2708 0.2134 0.0621 0.0623 0.1820 0.2475 0.2079 0.2788 0.1982 0.2518 0.3786 0.3689 0.4232 0.3964 0.4133 0.3881 0.3943 0.6067 0.9567 0.6696 0.6243 0.7178 0.7020 1.2589 1.3615 2.4639 0.9340 0.9148 2.3379 1.7589 2.1527 1.7500 1.9420 1.4651 1.4700 2.2245 2.2980 0.5842 0.5828 1.2613 1.3026 0.5326 4.3070 4.8553 0.7416 0.7417 2.3656 1.9363 0.8301 0.8301 0.8651 0.8594 0.7207 2.4444 0.6387 0.6385 3.8422 0.7121 0.7120 0.8686 0.8697 0.8552 0.8552 1.0506 1.3811 1.3884 1.6253 1.6097 3.7712 2.7381 1.5073 1.6928 2.0695 2.5509 2.5508 2.4267 2.2704 3.0774 1.9890 1.8621 1.8474 2.0788 2.2823 4.6949 4.5403 4.4740 1.3230 1.3230 1.4698 1.4538 1.4123 1.4128 5.0327 5.0881 9.0684 2.9546 3.0377 1.3226 1.3226 1.3267 1.3267 1.4668 1.4709 6.0690 1.3961 1.4725 1.3697 1.3697 1.4332 1.4346 12.6763 10.9905 13.1653 13.1711 12.4586 13.3470 5.3924 5.3925 5.3924 5.3925 5.4187 5.4189 6.1088 6.1088 6.1069 6.1069 6.1134 6.1134 6.1348 6.1352 6.1412 6.1412 6.1517 6.1517 6.3254 6.3254 6.5146 6.5148 6.5312 6.5313 6.5358 6.6688 0.2803 0.0000 0.2279 0.0000 0.1355 0.0000 0.6934 0.3669 2.6597 0.0000 0.1422 0.3766 0.5702 0.7530 0.0000 0.3477 0.0000 1.4321 0.0000 0.0187 0.1196 0.0248 1.9285 1.0888 0.3501 0.0000 0.0849 0.1736 0.0000 0.0491 7.1825 0.9576 0.0000 1.8662 2.0288 0.0000 0.0366 1.8985 0.0006 4.4848 0.4985 11.6128 0.1490 0.0411 0.8322 0.0000 0.1150 8.6603 4.8778 0.0000 11.2795 0.0000 0.3865 34.3069 2.0670 2.4224 3.0947 0.0000 10.4137 60.7014 0.1548 89.8828 44.2888 0.2141 38.1712 17.4410 9.8498 19.2008 0.2076 1.8771 19.3326 0.2443 13.1100 7.9579 0.7586 0.0000 19.8830 0.0182 1.7387 116.2422 0.0015 0.6258 20.2941 0.7785 0.0623 0.2697 31.0778 17.8506 0.0008 11.3486 5.6273 0.0070 32.4556 23.1454 2.1474 6.6218 0.5545 12.6905 0.0551 0.1035 5.9072 117.3515 0.2164 36.0298 7.8255 32.5495 23.0964 31.5969 0.3094 0.9303 37.3352 58.5949 5.0081 30.0396 1.9395 0.0077 5.6598 0.2140 6.1638 1.3021 0.0060 0.0076 0.0022 1.0189 1.7665 1.3132 184.2315 29.2377 2.6922 0.3067 23.6707 2.2324 71.8401 2.6079 201.6702 0.4036 28.9397 0.7698 15.0965 3.9142 55.2048 3.1947 62.3314 93.3327 0.0361 0.2552 0.7213 0.0745 5.3616 2.1502 33.8182 354.9810 0.1679 4.2444 62.9765 14.0789 89.6462 19.2796 8.8834 4.6317 12.7893 5.6353 1.2203 2.8205 0.2297 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.06 0.00 0.00 0.06 0.05 -0.03 0.15 -0.05 0.03 0.15 0.00 0.00 0.18 0.05 0.03 0.15 -0.05 -0.03 0.15 0.00 0.00 0.18 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 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