Gaussian 09 GINC-KIMIK2032 CBGUSER 000020185 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 360.27639999999974 0 1 AuxInfo=1/0/N:29,28,26,27,24,25,17,18,5,22,23,21,4,16,15,13,11,14,12,9,20,19,8,6,10,7,3,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.3,25.3,26.3/rA:53OOOCCC3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1;s5;s7s9;s1s8;s7;s2s8;s6;s9;s10;s12;s12;s3s15;s2;s16s19;s17s20;s18s20;s14;s14;s24;s25;s26s27;s3;s4;s4;s5;s5;s8;s11;s11;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26174.inp" -scrdir="/scratch/" chk=000020185.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 000020185 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 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 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 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 24 24 25 25 26 26 27 27 28 29 29 29 8 11 13 20 19 29 5 6 30 31 9 32 33 7 14 10 12 11 13 34 10 15 16 35 36 17 18 37 38 24 25 19 39 21 40 22 41 23 42 21 22 23 43 44 45 26 46 27 47 28 48 28 49 50 51 52 53 1.4204 1.4335 1.427 1.3607 1.3609 1.427 1.5267 1.5129 1.0972 1.0983 1.5041 1.0964 1.0974 1.3585 1.4788 1.4957 1.485 1.4847 1.5137 1.0795 1.4092 1.4023 1.4049 1.0822 1.0823 1.3893 1.3894 1.0973 1.0967 1.392 1.3918 1.3924 1.0875 1.3968 1.087 1.3949 1.087 1.3949 1.087 1.391 1.3949 1.3948 1.0849 1.0866 1.0859 1.3949 1.0872 1.3948 1.0872 1.395 1.086 1.3949 1.0861 1.086 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 19 5 5 5 6 6 30 4 4 4 9 9 32 4 4 7 6 6 10 1 1 11 11 13 5 5 10 7 7 9 1 1 8 8 35 7 7 17 2 2 2 8 8 37 6 6 24 9 9 19 10 10 21 12 12 22 12 12 23 3 3 15 2 2 22 16 16 19 17 17 20 18 18 20 14 14 26 14 14 27 24 24 28 25 25 28 26 26 27 3 3 3 51 51 52 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 29 29 29 20 29 6 30 31 30 31 31 9 32 33 32 33 33 7 14 14 10 12 12 13 34 13 34 34 10 15 15 9 16 16 35 36 35 36 36 17 18 18 8 37 38 37 38 38 24 25 25 19 39 39 21 40 40 22 41 41 23 42 42 15 21 21 22 23 23 19 43 43 20 44 44 20 45 45 26 46 46 27 47 47 28 48 48 28 49 49 27 50 50 51 52 53 52 53 53 117.0843 117.0748 112.2271 108.0873 109.9658 111.3342 108.3297 106.7544 111.1741 108.8848 110.1078 110.6872 108.3844 107.5345 122.3281 113.8697 123.8012 117.5742 119.5178 122.9007 112.5743 119.7721 119.2173 119.4474 115.0129 119.819 119.8409 120.2763 120.3623 121.172 118.4627 117.4343 117.3847 119.3821 118.2509 114.6652 119.6183 119.5911 120.7906 109.0103 112.0413 108.8974 106.8394 110.7861 109.2657 119.7835 119.8 120.4164 120.3652 120.0347 119.6 120.8697 121.3406 117.7898 119.604 121.179 119.2169 119.6012 121.1206 119.2768 120.0755 120.0847 119.8395 119.9911 120.0144 119.9945 120.1772 116.0174 123.8052 120.004 119.6702 120.3258 120.0055 117.6263 122.3472 119.798 121.0186 119.1833 119.7935 121.0064 119.2 119.9908 120.0085 120.0007 120.0021 120.0021 119.9958 119.9991 119.9949 120.0059 111.5476 111.5585 107.1638 112.2704 106.9739 106.9723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 13 13 29 29 19 19 19 6 6 6 30 30 30 31 31 31 5 5 30 30 31 31 4 4 32 32 33 33 4 4 14 14 4 4 7 7 6 6 12 12 6 6 10 10 13 13 34 34 1 1 1 11 11 11 34 34 34 5 5 15 15 5 5 10 10 7 7 9 9 7 7 18 18 7 7 17 17 6 6 25 25 6 6 24 24 9 9 39 39 10 10 40 40 12 12 41 41 12 12 42 42 3 3 15 15 2 2 23 23 2 2 22 22 14 14 46 46 14 14 47 47 24 24 48 48 25 25 49 49 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 13 20 20 19 19 29 29 29 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 14 14 14 14 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 24 25 25 25 25 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 8 37 38 22 23 15 21 51 52 53 9 32 33 9 32 33 9 32 33 7 14 7 14 7 14 10 15 10 15 10 15 10 12 10 12 24 25 24 25 9 16 9 16 17 18 17 18 35 36 35 36 2 37 38 2 37 38 2 37 38 7 16 7 16 19 39 19 39 21 40 21 40 22 41 22 41 23 42 23 42 26 46 26 46 27 47 27 47 3 21 3 21 19 43 19 43 20 44 20 44 20 45 20 45 16 43 16 43 17 44 17 44 18 45 18 45 28 48 28 48 28 49 28 49 27 50 27 50 26 50 26 50 -150.6047 -32.5674 88.4194 149.9955 -30.0105 179.826 -0.001 63.2589 -63.1904 -179.9678 -45.7326 -167.9343 74.3992 -168.8876 68.9107 -48.7558 74.9254 -47.2763 -164.9428 31.6322 -148.7203 152.942 -27.4105 -89.9665 89.681 32.4676 -150.4282 153.6184 -29.2775 -88.68 88.4241 0.01 179.0581 -179.602 -0.5539 -89.6362 90.3272 90.0053 -90.0313 -16.4579 164.1865 164.5287 -14.827 -88.9934 91.0416 90.0016 -89.9634 5.6146 153.4192 -145.0864 2.7182 -126.5867 112.1492 -6.7728 -60.4777 178.2583 59.3362 91.472 -29.7921 -148.7141 -1.2578 178.115 -178.3492 1.0237 -178.2257 1.8214 -1.135 178.9121 179.0518 -0.9454 -0.3158 179.687 -179.971 -0.0488 -0.0064 179.9158 179.9709 0.3902 0.0064 -179.5744 179.9692 0.0518 0.006 -179.9114 -179.9622 -0.0341 0.001 179.9291 -179.3151 0.5122 0.638 -179.5346 -0.2958 179.8848 179.7016 -0.1178 0.0075 179.9965 -179.9162 0.0728 -0.0074 -178.382 179.5811 1.2066 -179.972 -0.1673 0.2007 -179.9946 179.9853 -0.0036 -0.0086 -179.9975 -179.9854 -1.69 0.0086 178.3039 -0.0053 179.9935 179.9136 -0.0876 -0.0088 -179.9969 -179.9381 0.0737 -0.0024 179.9915 179.9987 -0.0074 0.0095 -179.9844 179.9976 0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 318 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= 24753 NPrTT= 126934 LenC2= 19789 LenP2D= 60180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.45D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00361 0.00577 0.00813 0.01025 0.01245 0.01334 0.01455 0.01575 0.01737 0.01755 0.01882 0.01912 0.02027 0.02113 0.02120 0.02131 0.02142 0.02147 0.02155 0.02157 0.02159 0.02159 0.02161 0.02163 0.02169 0.02171 0.02175 0.02181 0.02186 0.02188 0.02194 0.02200 0.02209 0.02219 0.02235 0.02305 0.02485 0.02604 0.03206 0.03963 0.04367 0.04557 0.05624 0.05635 0.05907 0.06220 0.08754 0.09042 0.09104 0.09993 0.10694 0.10944 0.11726 0.13024 0.13797 0.14380 0.15572 0.15930 0.15960 0.15994 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16012 0.16017 0.16024 0.16044 0.16086 0.16095 0.16116 0.19373 0.19863 0.21623 0.21987 0.21996 0.22071 0.22132 0.22494 0.22788 0.23091 0.23564 0.23719 0.24103 0.24508 0.24770 0.24928 0.25163 0.25536 0.26485 0.27144 0.28627 0.28784 0.30446 0.30793 0.31435 0.31892 0.32700 0.33391 0.33830 0.33936 0.33999 0.34037 0.34044 0.34095 0.34171 0.34209 0.34320 0.34603 0.34943 0.35072 0.35100 0.35154 0.35174 0.35199 0.35221 0.35274 0.35278 0.35319 0.35346 0.35555 0.35626 0.35736 0.35793 0.36087 0.36989 0.39457 0.41114 0.41373 0.42018 0.42131 0.42329 0.42454 0.42876 0.44077 0.45315 0.45679 0.46150 0.46166 0.46482 0.46516 0.46629 0.46929 0.47044 0.47261 0.47949 0.49704 0.53250 0.56274 0.58155 RFO step: Lambda=-6.70695035D-09. 1 2 0.00036002 0.00000011 0.00000009 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 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 2.85505 2.86179 2.78080 2.66067 2.65323 2.76720 2.91462 2.89814 2.08641 2.10095 2.86931 2.08852 2.09910 2.62058 2.81634 2.81630 2.83527 2.82583 2.85805 2.07297 2.71152 2.65159 2.68173 2.07319 2.07123 2.68931 2.67946 2.09613 2.09518 2.69407 2.69320 2.68047 2.06963 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-1.41459 1.72258 0.63303 -2.51652 2.77472 -0.37483 -1.45221 1.68142 -0.05145 3.02987 3.09498 -0.10688 -0.67597 2.41157 2.46086 -0.73479 -0.31892 2.81385 2.87994 -0.27048 -0.96681 2.19598 2.11572 -1.00467 0.03148 2.70388 -2.67532 -0.00292 -2.86353 1.33453 -0.76470 -1.66328 2.53478 0.43555 1.05607 -1.02905 -3.12829 -0.00252 -3.13566 -3.13627 0.01377 -3.14155 0.00679 -0.00811 3.14022 3.14122 -0.01287 -0.00902 3.12007 -3.13475 0.01116 -0.01363 3.13228 3.14151 -0.01162 0.02046 -3.13268 3.11530 -0.04734 0.02521 -3.13743 -3.10377 0.02405 -0.01517 3.11266 -3.13655 -0.00278 -0.00154 3.13224 -0.00154 3.13334 -3.13069 0.00419 0.00011 -3.14113 3.13736 -0.00388 -0.01358 3.13158 3.13955 0.00151 3.14055 0.00579 0.00756 -3.12719 3.14133 -0.00060 0.00722 -3.13471 -3.13402 0.00393 -0.00063 3.13732 -0.01781 3.12579 -3.13840 0.00520 -0.00227 3.13392 -3.13003 0.00616 -0.00032 -3.13434 3.13925 0.00523 0.01024 -3.13893 -3.12593 0.00809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.002324 0.000360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.583157e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 24 24 25 25 26 26 27 27 28 29 29 29 8 11 13 20 19 29 5 6 30 31 9 32 33 7 14 10 12 11 13 34 10 15 16 35 36 17 18 37 38 24 25 19 39 21 40 22 41 23 42 21 22 23 43 44 45 26 46 27 47 28 48 28 49 50 51 52 53 1.5108 1.5144 1.4715 1.408 1.404 1.4643 1.5424 1.5336 1.1041 1.1118 1.5184 1.1052 1.1108 1.3868 1.4903 1.4903 1.5004 1.4954 1.5124 1.097 1.4349 1.4032 1.4191 1.0971 1.096 1.4231 1.4179 1.1092 1.1087 1.4256 1.4252 1.4184 1.0952 1.4117 1.0945 1.4054 1.0949 1.4132 1.096 1.4153 1.4166 1.4167 1.0939 1.0943 1.0942 1.4112 1.0963 1.4101 1.0942 1.4142 1.0961 1.4152 1.0961 1.0958 1.1076 1.1075 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 19 5 5 5 6 6 30 4 4 4 9 9 32 4 4 7 6 6 10 1 1 11 11 13 5 5 10 7 7 9 1 1 8 8 35 7 7 17 2 2 2 8 8 37 6 6 24 9 9 19 10 10 21 12 12 22 12 12 23 3 3 15 2 2 22 16 16 19 17 17 20 18 18 20 14 14 26 14 14 27 24 24 28 25 25 28 26 26 27 3 3 3 51 51 52 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 29 29 29 20 29 6 30 31 30 31 31 9 32 33 32 33 33 7 14 14 10 12 12 13 34 13 34 34 10 15 15 9 16 16 35 36 35 36 36 17 18 18 8 37 38 37 38 38 24 25 25 19 39 39 21 40 40 22 41 41 23 42 42 15 21 21 22 23 23 19 43 43 20 44 44 20 45 45 26 46 46 27 47 47 28 48 48 28 49 49 27 50 50 51 52 53 52 53 53 117.2972 117.4132 110.7722 109.828 109.1002 110.0901 109.8595 107.1135 110.1118 110.6547 108.7251 110.7476 109.4651 107.06 118.23 116.6402 125.1293 119.7076 122.6298 117.5769 113.8721 114.3126 121.0521 118.7395 115.6757 117.8256 121.7578 120.4151 119.9706 122.152 117.8757 114.7158 114.7834 119.1202 119.4266 116.0757 120.9732 121.2622 117.7539 106.4232 110.0767 110.8263 110.461 110.2533 108.7925 119.7686 122.4747 117.6875 120.6866 120.8804 118.4319 122.0102 119.233 118.753 121.379 119.0874 119.5331 121.7414 119.1939 119.0615 115.285 124.8558 119.8576 115.4351 124.5493 120.014 119.1501 119.5237 121.325 119.8509 121.3408 118.8082 119.2514 119.3341 121.4141 121.2984 119.4636 119.2272 121.0433 119.2424 119.7096 120.2174 119.7212 120.0613 120.5146 119.5241 119.9606 119.224 120.4032 120.3714 111.3413 111.3094 105.1762 109.5071 109.6982 109.7223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 13 13 29 29 19 19 19 6 6 6 30 30 30 31 31 31 5 5 30 30 31 31 4 4 32 32 33 33 4 4 14 14 4 4 7 7 6 6 12 12 6 6 10 10 13 13 34 34 1 1 1 11 11 11 34 34 34 5 5 15 15 5 5 10 10 7 7 9 9 7 7 18 18 7 7 17 17 6 6 25 25 6 6 24 24 9 9 39 39 10 10 40 40 12 12 41 41 12 12 42 42 3 3 15 15 2 2 23 23 2 2 22 22 14 14 46 46 14 14 47 47 24 24 48 48 25 25 49 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 13 20 20 19 19 29 29 29 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 14 14 14 14 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 24 25 25 25 25 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 8 37 38 22 23 15 21 51 52 53 9 32 33 9 32 33 9 32 33 7 14 7 14 7 14 10 15 10 15 10 15 10 12 10 12 24 25 24 25 9 16 9 16 17 18 17 18 35 36 35 36 2 37 38 2 37 38 2 37 38 7 16 7 16 19 39 19 39 21 40 21 40 22 41 22 41 23 42 23 42 26 46 26 46 27 47 27 47 3 21 3 21 19 43 19 43 20 44 20 44 20 45 20 45 16 43 16 43 17 44 17 44 18 45 18 45 28 48 28 48 28 49 28 49 27 50 27 50 26 50 26 -177.6186 -57.8996 62.4973 178.4586 -1.9965 179.0121 -0.5182 61.6035 -60.8912 -179.6499 -54.7001 -177.4661 65.2225 -176.5233 60.7107 -56.6007 66.3541 -56.4118 -173.7233 39.5453 -140.7056 161.2147 -19.0363 -81.0588 98.6902 36.2706 -144.1865 158.9819 -21.4752 -83.2028 96.3401 -2.9457 173.6054 177.3285 -6.1204 -38.7178 138.1851 141.0119 -42.0852 -18.2683 161.2285 165.0084 -15.4949 -55.4093 125.8099 121.2112 -57.5696 1.813 154.9273 -153.279 -0.1647 -164.0977 76.4331 -43.8428 -95.3328 145.1981 24.9221 60.4788 -58.9904 -179.2663 -0.1501 -179.668 -179.6994 0.7827 -179.9936 0.3911 -0.4624 179.9223 179.9827 -0.7344 -0.5106 178.7724 -179.6051 0.6425 -0.7827 179.4649 179.9919 -0.6678 1.1732 -179.4866 178.4941 -2.7125 1.4446 -179.762 -177.8326 1.3801 -0.8686 178.3441 -179.7124 -0.1569 -0.0879 179.4677 -0.0896 179.5271 -179.3759 0.2408 0.0069 -179.9738 179.7583 -0.2225 -0.7775 179.4265 179.8814 0.0854 179.9409 0.3313 0.4307 -179.179 179.9814 -0.0373 0.4143 -179.6045 -179.5629 0.2287 -0.0375 179.7541 -1.0211 179.0936 -179.8172 0.2974 -0.1309 179.561 -179.34 0.3519 -0.0185 -179.5839 179.8665 0.3011 0.5873 -179.8471 -179.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.27639999999974 AuxInfo=1/0/N:29,28,26,27,24,25,17,18,5,22,23,21,4,16,15,13,11,14,12,9,20,19,8,6,10,7,3,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.3,25.3,26.3/rA:53OOOCCC3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1;s5;s7s9;s1s8;s7;s2s8;s6;s9;s10;s12;s12;s3s15;s2;s16s19;s17s20;s18s20;s14;s14;s24;s25;s26s27;s3;s4;s4;s5;s5;s8;s11;s11;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2113852 0.0904572 0.0673173 -9.95335 -9.95331 -9.94591 -9.94471 -9.90445 -9.90242 -9.89961 -9.89944 -9.89840 -9.89807 -9.89800 -9.89720 -9.89688 -9.89678 -9.89665 -9.89630 -9.89599 -9.89488 -9.89451 -9.89231 -9.89192 -9.89145 -9.88998 -9.88939 -1.02020 -0.99066 -0.98829 -0.79982 -0.78257 -0.78209 -0.74603 -0.71612 -0.69832 -0.69400 -0.68155 -0.67520 -0.67142 -0.65935 -0.64213 -0.62256 -0.60343 -0.57871 -0.56766 -0.55489 -0.55298 -0.54432 -0.53836 -0.52246 -0.51766 -0.49160 -0.47979 -0.47539 -0.47187 -0.45873 -0.44163 -0.43601 -0.42920 -0.42295 -0.41941 -0.41402 -0.41250 -0.40284 -0.39776 -0.39674 -0.39307 -0.38212 -0.37657 -0.37253 -0.37170 -0.36703 -0.36613 -0.34941 -0.34758 -0.34500 -0.33859 -0.33114 -0.32585 -0.32444 -0.31862 -0.31779 -0.30886 -0.30029 -0.29223 -0.28858 -0.28293 -0.26967 -0.26910 -0.26748 -0.25956 -0.23086 -0.22569 -0.22267 -0.22119 -0.21657 -0.21255 -0.19134 -0.17090 -0.04298 -0.03825 -0.03011 -0.02822 -0.02278 -0.01693 0.02986 0.03183 0.05657 0.05829 0.07971 0.08985 0.09381 0.09675 0.09915 0.10393 0.10600 0.11283 0.11704 0.12065 0.12496 0.12596 0.13399 0.13770 0.14072 0.14316 0.14672 0.15125 0.16400 0.16474 0.16542 0.16807 0.17047 0.17362 0.17862 0.18183 0.18250 0.18667 0.19220 0.19505 0.20398 0.20593 0.20740 0.20927 0.22058 0.22455 0.22634 0.22820 0.23177 0.23309 0.23704 0.24295 0.25001 0.25441 0.25615 0.26786 0.27167 0.27553 0.27801 0.28535 0.28835 0.29680 0.29821 0.30346 0.30488 0.30935 0.31069 0.31352 0.31961 0.32489 0.32643 0.32986 0.33831 0.34180 0.34405 0.34582 0.35234 0.35459 0.35897 0.36276 0.36738 0.37222 0.37682 0.38279 0.38472 0.39133 0.39321 0.39470 0.39737 0.40416 0.40612 0.41101 0.41477 0.41900 0.42323 0.42482 0.42783 0.43167 0.43696 0.43974 0.44332 0.45029 0.45564 0.46052 0.46380 0.47062 0.48067 0.48580 0.49031 0.49516 0.50103 0.50670 0.51483 0.52744 0.53968 0.54536 0.55851 0.56364 0.56841 0.58005 0.58372 0.59185 0.60757 0.61255 0.63025 0.63515 0.64041 0.64316 0.65149 0.65310 0.65871 0.66448 0.66472 0.67566 0.68743 0.70689 0.71180 0.73011 0.73583 0.74016 0.74854 0.75354 0.76725 0.78178 0.78711 0.79771 0.79925 0.81026 0.82477 0.84734 0.86821 0.86953 0.87172 0.88043 0.89753 0.91572 0.91864 0.92287 0.92884 0.93300 0.94178 0.95142 0.95899 0.96450 0.97948 0.99612 1.00497 1.02252 1.03084 1.03955 1.04788 1.05536 1.06025 1.07124 1.07396 1.08534 1.10966 1.11249 1.13018 1.13803 1.14702 1.15197 1.16122 1.16767 1.18131 1.19671 1.20308 1.21404 1.21888 1.23679 1.25031 1.26328 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1.64388 -0.17446 -0.22717 0.19686 -0.08483 0.83700 0.19659 -0.22896 -0.67191 -0.11662 1.03583 0.32661 -0.16093 -0.67799 0.45753 0.24514 -1.05322 0.51401 -0.13980 -0.48992 0.96164 -0.05467 0.67412 -0.54815 0.32834 -0.06668 0.06497 -0.05077 0.19551 0.00240 -0.22188 -0.50746 -0.03800 0.00712 -0.00133 -0.00770 0.05752 -0.10267 -0.00157 0.00282 -0.01835 0.00095 -0.00632 -0.01063 -0.00014 0.00843 0.01360 -0.01916 0.00349 -0.00394 0.00868 -0.00257 -0.00285 0.06609 -0.00877 0.05420 0.04665 -0.02295 -0.00013 -0.02335 0.00391 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.4644 -0.0007 0.9748 1.0798 -174.7491 -156.2685 -161.0698 -14.6139 -6.8957 -6.1734 -10.7200 7.7606 2.9594 -14.6139 -6.8957 -6.1734 69.2463 -61.6200 5.6748 67.5443 31.4814 94.1502 -8.0145 21.3729 20.3717 13.4084 -14755.2113 -5676.0524 -775.2245 -597.4369 -656.6907 -455.0778 -39.9024 -7.8844 17.4600 -2862.6919 -2495.1755 -1077.4320 -337.9202 -45.9204 -11.1461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.27639999999974 AuxInfo=1/0/N:29,28,26,27,24,25,17,18,5,22,23,21,4,16,15,13,11,14,12,9,20,19,8,6,10,7,3,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.3,25.3,26.3/rA:53OOOCCC3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1;s5;s7s9;s1s8;s7;s2s8;s6;s9;s10;s12;s12;s3s15;s2;s16s19;s17s20;s18s20;s14;s14;s24;s25;s26s27;s3;s4;s4;s5;s5;s8;s11;s11;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1668005 0.0961982 0.0635044 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= 316 316 318 318 318 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 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= 24753 NPrTT= 126934 LenC2= 19503 LenP2D= 59032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.94D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 317 317 317 317 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1228.70616998690 -1228.85276000669 -0.146590019792 -1229.05363870791 -0.200878701221 -1228.70270703459 0.350931673328 -1229.05986647269 -0.357159438105 -1229.10044073459 -0.040574261894 -1229.10058905716 -0.000148322576 -1229.10062815149 -0.000039094325 -1229.10063227967 -0.000004128181 -1229.10065307209 -0.000020792418 -1229.10064429215 0.000008779933 -1229.10065467055 -0.000010378394 -1229.10065502499 -0.000000354447 -1229.10065502702 -0.000000002028 -1229.10065502706 -0.000000000039 -1229.10065502715 -0.000000000086 -1229.10065503 16 1.224926245308e+03 -7.948487741035e+03 2.951876965806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82690462e-01 -2.91536070e-04 3.83526575e-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 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 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 -0.046889814 -0.014551060 -0.052992471 -0.016650305 -0.009339812 0.031082992 0.034528549 0.006434232 -0.009259206 0.003508033 -0.001586751 -0.004212828 0.001351573 -0.000193501 0.004265815 0.002872897 0.013385584 -0.005095092 0.018272603 0.001680520 -0.000459491 0.039613471 0.010966100 0.013108969 0.013944202 0.000272663 -0.003309759 -0.024828998 -0.000490200 0.003339155 0.009405393 -0.008992113 0.031935500 0.030242736 0.006218930 -0.002720439 -0.015022305 0.003692384 -0.007893884 0.011157543 -0.017984184 0.001821380 0.002889448 0.012631397 -0.002678665 -0.001473823 -0.001223721 -0.000182235 -0.007458043 -0.006057515 0.010591829 -0.005832321 -0.004514066 -0.008441854 -0.011375238 -0.006468716 0.004087832 0.012216460 0.005221238 -0.007745906 -0.023998979 -0.007028398 0.006992310 -0.003196135 -0.003311920 0.016505588 0.006847740 0.002315255 -0.016948859 -0.002355960 0.004369229 0.013203113 -0.003475664 0.004178111 -0.013377820 -0.003657699 0.004377220 0.009688375 -0.004365512 0.003735053 -0.009710635 -0.010764180 0.008691701 0.000632634 0.013241517 -0.014897204 0.000947678 -0.004274734 0.005525658 0.000243458 0.003400942 0.002262824 0.007646805 0.006357433 0.000879506 -0.001829541 -0.002163022 0.002313796 -0.007750470 -0.009426619 0.009868803 0.001256459 0.006425519 -0.007735775 -0.001213168 -0.009680854 0.000257601 0.005146147 0.007364841 0.005752723 -0.003682733 -0.004391510 -0.004183155 -0.006730673 0.005073710 0.001503617 -0.001112242 -0.006738901 0.000884287 0.000754931 0.004021907 0.002037845 0.003217456 0.004190525 0.001480373 -0.003523497 0.004294472 -0.005113389 0.000586801 -0.005178270 -0.001755917 0.003654835 -0.005646568 -0.002037199 -0.003121310 0.003841148 -0.003592264 0.003662556 0.003589055 -0.003681155 -0.003906940 -0.002591366 0.002257593 0.006032256 -0.003118167 0.002047521 -0.005854524 -0.005456649 0.004361090 0.000169286 -0.008129740 -0.004285714 -0.001180685 -0.006640525 -0.002318952 0.006123652 0.006130183 0.001739828 -0.001762884 0.052992471 0.010963213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1229.14212085059 -1229.14213444578 -0.000013595197 -1229.14213396682 0.000000478960 -1229.14213458202 -0.000000615194 -1229.14213458908 -0.000000007065 -1229.14213459385 -0.000000004768 -1229.14213459428 -0.000000000427 -1229.14213459426 0.000000000017 -1229.14213459 8 1.222938768012e+03 -7.849873056381e+03 2.903706860276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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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57.406183 57.406254 57.393541 57.411064 57.395403 57.406208 57.408246 57.407519 57.406083 57.407256 57.378664 57.407152 57.404036 57.401196 57.389085 57.397213 57.394901 57.395934 57.402500 57.400240 57.381337 57.383179 57.387061 57.401282 105.849606 105.841636 105.841209 1.222938768012D+03 PT18768.800S 2017-04-27T01:53:54.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13259 0.85905 0.97186 0.93557 1.26009 1.08120 1.03162 0.40927 0.28903 0.28574 1.13219 0.85948 0.93600 0.88623 1.02973 1.25867 1.19349 0.19911 0.42156 0.33426 1.13220 0.85947 0.93895 0.87916 1.16005 1.02105 1.29408 0.34052 0.15818 0.45368 1.17422 0.81411 0.72319 0.64685 0.86905 0.90993 0.91624 0.08732 0.20313 0.20882 1.17420 0.81413 0.72256 0.65773 0.91468 0.87474 0.91401 0.22811 0.11515 0.20705 1.17434 0.81373 0.74614 0.46129 0.89097 0.92614 0.77938 -0.05959 -0.08839 0.26232 1.17431 0.81369 0.74453 0.46801 0.89545 0.92488 0.79584 -0.14201 0.00464 0.26724 1.17428 0.81402 0.76692 0.48828 0.85735 0.90524 0.85226 0.05891 0.08722 0.07004 1.17435 0.81373 0.75384 0.40220 0.91960 0.90358 0.77658 -0.21776 -0.07668 0.15536 1.17429 0.81374 0.74626 0.47879 0.90066 0.91598 0.81290 -0.12585 -0.08760 0.17941 1.17428 0.81425 0.76708 0.57836 0.94515 0.92593 0.77214 0.17878 0.13111 0.07287 1.17425 0.81376 0.74767 0.46416 0.89497 0.81784 0.93101 -0.09770 0.17631 -0.27332 1.17433 0.81412 0.75033 0.61555 0.82703 0.97841 0.82313 0.04611 0.20789 0.10467 1.17431 0.81372 0.75373 0.45970 0.86213 0.83343 0.93315 -0.03377 0.09654 -0.24444 1.17426 0.81397 0.74287 0.56777 0.93887 0.90518 0.81904 0.20939 0.16806 0.25426 1.17434 0.81386 0.74942 0.57781 0.93787 0.91908 0.77324 0.17142 0.09334 0.23321 1.17435 0.81393 0.75186 0.54071 0.90040 0.79344 0.94214 0.09557 0.20478 0.16339 1.17435 0.81387 0.75029 0.56012 0.90032 0.78963 0.94403 0.10085 0.19927 0.17932 1.17437 0.81394 0.77784 0.26169 0.82422 0.91594 0.83515 -0.00166 -0.12305 0.15904 1.17436 0.81397 0.77589 0.27104 0.79254 0.80999 0.97273 0.00348 0.14710 -0.09867 1.17425 0.81403 0.74351 0.53201 0.91342 0.93517 0.82182 0.04278 0.17476 0.27743 1.17430 0.81405 0.74769 0.53618 0.91035 0.80865 0.93090 0.09715 0.21710 0.15386 1.17427 0.81404 0.74603 0.53147 0.91296 0.82398 0.92532 0.09212 0.24405 0.12256 1.17434 0.81393 0.75189 0.54058 0.86630 0.83486 0.93630 0.15022 0.15989 0.18878 1.17434 0.81393 0.75161 0.53947 0.86553 0.83471 0.93715 0.13591 0.16530 0.19615 1.17438 0.81409 0.75535 0.50886 0.86166 0.82495 0.93914 0.10451 0.15608 0.09992 1.17438 0.81409 0.75528 0.50770 0.86332 0.82428 0.93814 0.12031 0.15105 0.09017 1.17437 0.81413 0.75431 0.52042 0.87249 0.83580 0.91937 0.18813 0.20552 -0.02954 1.17428 0.81430 0.74883 0.67774 0.98553 0.72645 0.95561 0.23744 0.06774 0.17592 0.51686 0.23819 0.51420 0.25397 0.51760 0.25243 0.51557 0.25084 0.52492 0.22624 0.51862 0.24838 0.52034 0.25892 0.51835 0.25880 0.51633 0.25326 0.51633 0.22236 0.51981 0.22755 0.51941 0.23017 0.51963 0.23683 0.52048 0.22976 0.51659 0.23227 0.52086 0.22938 0.52031 0.23973 0.52020 0.23884 0.52138 0.24816 0.52140 0.24850 0.52095 0.24834 0.51672 0.25994 0.51675 0.25999 0.51674 0.23408 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 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 C H H H H H H 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13277 0.85892 0.98050 0.96378 1.30541 1.03407 0.95775 0.47041 0.30179 0.29257 1.13233 0.85935 0.94404 0.90986 1.06201 1.20832 1.15822 0.28280 0.36907 0.34206 1.13233 0.85936 0.94561 0.90111 1.13668 0.99385 1.29800 0.35546 0.17075 0.47116 1.17425 0.81416 0.71938 0.68386 0.85940 0.91490 0.90068 0.10634 0.21678 0.17615 1.17424 0.81413 0.72015 0.68530 0.91414 0.86421 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0.27404 0.51387 0.25530 0.50872 0.26442 0.51522 0.23436 0.51311 0.26477 0.51336 0.25849 0.51201 0.26412 0.51151 0.27328 0.51245 0.22707 0.51525 0.22856 0.51538 0.22842 0.51553 0.22749 0.51593 0.24388 0.51180 0.23952 0.51647 0.23625 0.51830 0.24328 0.51647 0.22749 0.51662 0.26115 0.51644 0.25963 0.51618 0.25727 0.51181 0.26735 0.51170 0.26703 0.51311 0.24264 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 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 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 -0.297962 -0.268061 -0.264316 -0.565895 -0.622132 0.165078 0.109747 -0.053938 0.404168 0.139218 -0.350045 0.259667 -0.309180 0.289186 -0.597079 -0.374873 -0.367084 -0.415547 0.328547 0.330193 -0.407668 -0.376317 -0.362202 -0.399019 -0.390960 -0.246823 -0.236926 -0.251997 -0.536622 0.234875 0.217021 0.230824 0.226856 0.250417 0.222113 0.228151 0.223871 0.215200 0.260485 0.256191 0.256198 0.256977 0.240192 0.248671 0.247282 0.238421 0.256040 0.222224 0.223930 0.226546 0.220841 0.221267 0.244251 0.00000 2.61980046e-01 -4.96096685e-01 4.51582859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6659 -1.2610 1.1478 1.8305 -170.5514 -150.9736 -169.6322 -10.6493 -6.2446 -3.4499 -6.8324 12.7455 -5.9131 -10.6493 -6.2446 -3.4499 46.4517 -63.6746 6.0669 87.9861 25.7672 86.9520 6.4119 11.8835 61.8353 51.2402 -13342.5572 -7310.9195 -692.1912 -981.3432 -698.0486 -1046.3375 -304.9892 -83.2354 -316.5466 -3216.7113 -2403.7526 -1457.2126 -572.7090 -204.3455 -185.8033 0 -1229.1421346 9.31E-9 6.371E-6 -5.079708,9.475958,-4.39625,-7.9175218,-4.6427402,-2.5649377 C01 [X(C26H24O3)] 0.26198 -0.4960967 0.4515829 @ -0.000007097 0.000008551 -0.000025377 -0.000008748 0.000000836 0.000003844 0.000006799 0.000005811 -0.000007060 0.000004311 0.000002704 0.000004308 -0.000001663 0.000002569 -0.000001608 -0.000004331 -0.000001601 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0.000001697 -0.000001975 -0.000002651 -0.000003561 0.000001783 0.000000091 -0.000000476 0.000003743 -0.000005848 0.000001709 0.000004239 0.000000531 -0.000005540 0.000003810 0.000004838 -0.000002904 0.000000810 -0.000000471 -0.000001530 -0.000001197 -0.000003602 0.000002868 -0.000000588 0.000000114 -0.000001124 -0.000002453 0.000001073 -0.000001967 0.000002923 0.000000319 -0.000001879 -0.000000042 -0.000002877 0.000002020 -0.000000521 0.000001968 0.000000602 0.000002917 0.000002532 0.000001691 -0.000002146 0.000002066 0.000001484 0.000003407 0.000002415 0.000003945 -0.000000823 0.000002939 0.000000847 0.000002018 0.000004367 0.000002452 -0.000000740 0.000005059 0.000000253 0.000001954 -0.000006077 0.000001798 0.000000109 -0.000007517 -0.000001376 -0.000001257 -0.000006965 360.27639999999974 AuxInfo=1/0/N:29,28,26,27,24,25,17,18,5,22,23,21,4,16,15,13,11,14,12,9,20,19,8,6,10,7,3,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.3,25.3,26.3/rA:53OOOCCC3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1;s5;s7s9;s1s8;s7;s2s8;s6;s9;s10;s12;s12;s3s15;s2;s16s19;s17s20;s18s20;s14;s14;s24;s25;s26s27;s3;s4;s4;s5;s5;s8;s11;s11;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000020185 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C26H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 360.27639999999974 0 1 AuxInfo=1/0/N:29,28,26,27,24,25,17,18,5,22,23,21,4,16,15,13,11,14,12,9,20,19,8,6,10,7,3,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.3,25.3,26.3/rA:53OOOCCC3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1;s5;s7s9;s1s8;s7;s2s8;s6;s9;s10;s12;s12;s3s15;s2;s16s19;s17s20;s18s20;s14;s14;s24;s25;s26s27;s3;s4;s4;s5;s5;s8;s11;s11;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27368.inp" -scrdir="/scratch/" chk=000020185-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 000020185 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 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 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 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000051 0.099982 0.023807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.589560e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2494.0853184034 338 792 338 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C26H24O3 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 0 360.27639999999974 AuxInfo=1/0/N:29,28,26,27,24,25,17,18,5,22,23,21,4,16,15,13,11,14,12,9,20,19,8,6,10,7,3,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.3,25.3,26.3/rA:53OOOCCC3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1;s5;s7s9;s1s8;s7;s2s8;s6;s9;s10;s12;s12;s3s15;s2;s16s19;s17s20;s18s20;s14;s14;s24;s25;s26s27;s3;s4;s4;s5;s5;s8;s11;s11;s13;s13;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1668005 0.0961982 0.0635044 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= 24753 NPrTT= 126934 LenC2= 19503 LenP2D= 59032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.94D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 318 318 318 318 318 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1228.78653452379 -1228.90807411411 -0.121539590328 -1229.07738527910 -0.169311164986 -1228.53497929738 0.542405981721 -1229.07741750057 -0.542438203192 -1229.14186276441 -0.064445263837 -1229.14195532422 -0.000092559808 -1229.14203486521 -0.000079540999 -1229.14210082351 -0.000065958299 -1229.14211519174 -0.000014368225 -1229.14210370081 0.000011490934 -1229.14212242395 -0.000018723148 -1229.14212300441 -0.000000580459 -1229.14212301436 -0.000000009952 -1229.14212301468 -0.000000000315 -1229.14212301476 -0.000000000077 -1229.14212301472 0.000000000040 -1229.14212301 17 1.222938698072e+03 -7.849872899470e+03 2.903706759980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 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= 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= 939523224 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= 650000000 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= 2.41D-14 1.00D-09 XBig12= 1.11D+03 2.53D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 2.39D+02 3.04D+00. 159 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.04D+00 6.76D-02. 159 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 5.67D-04 1.34D-03. 109 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 8.78D-08 1.85D-05. 11 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 6.90D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 4.43D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 759 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.315 -33.812 407.411 2.320 9.052 185.010 632.495 -55.164 760.549 8.655 46.428 371.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10812.300S 2017-04-27T02:39:14.000+02:00 -18.79714 -18.79192 -18.78320 -9.96704 -9.96643 -9.96633 -9.96139 -9.95711 -9.95076 -9.91157 -9.91126 -9.90993 -9.90958 -9.90897 -9.90785 -9.90702 -9.90570 -9.90450 -9.90290 -9.90212 -9.90157 -9.90105 -9.90050 -9.89984 -9.89929 -9.89814 -9.89721 -9.89687 -9.89672 -0.97630 -0.96695 -0.96658 -0.79424 -0.77595 -0.77176 -0.74097 -0.71430 -0.69588 -0.68992 -0.67868 -0.67026 -0.66626 -0.65564 -0.64066 -0.62049 -0.61077 -0.57612 -0.56556 -0.55295 -0.54851 -0.53845 -0.53520 -0.52088 -0.51732 -0.48726 -0.47675 -0.46973 -0.46473 -0.45751 -0.43857 -0.43362 -0.42727 -0.41692 -0.41212 -0.40962 -0.40347 -0.40110 -0.39880 -0.39305 -0.38700 -0.38007 -0.37543 -0.37321 -0.36660 -0.36402 -0.35525 -0.35093 -0.34371 -0.34107 -0.33879 -0.33534 -0.32902 -0.32404 -0.31793 -0.31403 -0.30849 -0.29704 -0.29187 -0.28765 -0.28569 -0.28100 -0.27880 -0.27349 -0.26951 -0.24006 -0.22989 -0.22423 -0.21933 -0.21804 -0.21333 -0.19448 -0.16592 -0.06785 -0.04382 -0.03134 -0.03047 -0.02572 -0.01714 0.00521 0.02631 0.03005 0.04469 0.07929 0.08890 0.08920 0.09137 0.09261 0.09519 0.10085 0.10325 0.10561 0.10790 0.11416 0.11749 0.12339 0.13453 0.13808 0.14309 0.14509 0.14757 0.15060 0.15398 0.15492 0.15779 0.16422 0.16745 0.16785 0.17094 0.17252 0.17625 0.18165 0.18864 0.18899 0.19407 0.19851 0.20651 0.20695 0.21169 0.21761 0.22279 0.22478 0.22767 0.23094 0.23850 0.24798 0.25785 0.26146 0.26437 0.26610 0.27414 0.27545 0.27917 0.28220 0.29198 0.29322 0.29799 0.29871 0.29994 0.30362 0.30587 0.31489 0.31864 0.32490 0.32719 0.32953 0.33333 0.34172 0.34400 0.34697 0.35029 0.35493 0.35856 0.35907 0.36318 0.36721 0.37235 0.37331 0.38045 0.38232 0.38839 0.39211 0.39584 0.40028 0.40222 0.40633 0.40851 0.41277 0.41489 0.41652 0.42516 0.42926 0.43148 0.43550 0.43794 0.44740 0.44835 0.45229 0.46022 0.46241 0.46729 0.47512 0.47997 0.48777 0.48873 0.50571 0.51073 0.51539 0.53689 0.54456 0.55615 0.56078 0.56350 0.57700 0.58307 0.59050 0.59936 0.60914 0.61086 0.61795 0.62966 0.63182 0.64120 0.64597 0.65376 0.65543 0.66113 0.66756 0.67692 0.69659 0.71028 0.72593 0.72806 0.74880 0.75641 0.76154 0.77558 0.78072 0.78952 0.79673 0.80873 0.83157 0.83998 0.84567 0.85975 0.87316 0.87447 0.89445 0.90235 0.90865 0.91708 0.93138 0.94371 0.95013 0.95316 0.95860 0.96231 0.98029 0.99478 1.00149 1.00622 1.02294 1.02999 1.03727 1.04470 1.04964 1.05972 1.07785 1.08358 1.09633 1.10393 1.10987 1.12530 1.13971 1.14229 1.14391 1.17429 1.18251 1.20330 1.20645 1.22598 1.23588 1.24227 1.25077 1.27347 1.28320 1.29094 1.30373 1.31192 1.32991 1.37089 1.37982 1.41042 1.45540 1.48400 1.50549 1.50808 1.59552 1.78722 1.80752 22.27768 22.40809 22.41594 22.42664 22.51250 22.51672 22.54379 22.56207 22.57555 22.57750 22.58460 22.59674 22.60847 22.62674 22.63538 22.66760 22.68075 22.69849 22.70444 22.72404 22.73549 22.74725 22.78679 22.79186 22.80896 22.83143 41.46438 41.55879 41.56369 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 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 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 -0.297971 -0.268125 -0.264329 -0.565937 -0.622225 0.165104 0.109814 -0.053863 0.404160 0.139359 -0.350050 0.259815 -0.309203 0.289197 -0.597145 -0.374723 -0.367101 -0.415603 0.328501 0.330364 -0.407846 -0.376244 -0.362386 -0.399164 -0.390755 -0.246802 -0.237091 -0.251929 -0.536584 0.234865 0.216995 0.230819 0.226873 0.250393 0.222110 0.228144 0.223862 0.215189 0.260531 0.256117 0.256155 0.256972 0.240289 0.248674 0.247275 0.238443 0.255983 0.222208 0.224000 0.226516 0.220842 0.221258 0.244251 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 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 C -0.297971 -0.268125 -0.264329 -0.114077 -0.164533 0.165104 0.109814 0.196530 0.404160 0.139359 0.100204 0.259815 0.129848 0.289197 -0.336614 -0.118606 -0.110946 -0.158631 0.328501 0.330364 -0.167557 -0.127570 -0.115111 -0.160721 -0.134772 -0.024594 -0.013091 -0.025413 0.149767 0.00000 1.84765998e-01 -4.91492265e-01 4.92728625e-01 3.71315208e+02 -3.38118236e+01 4.07411378e+02 2.31976802e+00 9.05193437e+00 1.85010320e+02 -5.4488 -3.4007 -0.0008 0.0003 0.0005 3.5959 17.2831 29.3040 33.1186 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 17.2590 29.3019 33.1109 39.1942 52.8875 55.6053 63.5231 77.1314 85.7467 93.5116 114.4368 140.6391 150.2454 164.4668 176.3466 196.0969 220.1005 225.3103 234.7516 247.7359 270.2650 306.4941 335.2794 345.4512 350.8252 370.9155 403.8509 406.2491 416.2149 441.7508 448.0000 470.2027 478.8514 510.2831 518.0750 540.4485 553.1827 566.7584 588.9718 615.2607 622.0714 633.7366 642.2736 679.4433 701.5711 712.8796 727.0605 741.3614 752.3791 768.4581 785.4972 794.2622 804.1497 813.9399 821.2308 838.5727 848.8954 856.3656 882.3451 891.5472 897.5084 915.4388 944.6489 951.9829 954.7528 965.9967 969.8785 973.3684 974.7824 985.3134 987.3998 991.4254 1004.2793 1009.8143 1024.8195 1028.2677 1039.9163 1054.0590 1083.2832 1097.4789 1111.8535 1112.1097 1113.8858 1124.7524 1139.6679 1144.2424 1152.8822 1171.2480 1174.9781 1178.6435 1190.0776 1192.2037 1209.3923 1211.5328 1221.6723 1238.1136 1238.4785 1271.5539 1278.8134 1299.0599 1301.2864 1310.6057 1321.3426 1345.2291 1350.9158 1360.5564 1371.4683 1377.3263 1413.6592 1416.0638 1430.8375 1432.6214 1445.2251 1449.9552 1461.5846 1465.6416 1472.4264 1474.0735 1481.3750 1482.6109 1487.2582 1496.0850 1559.0229 1570.5352 1576.0936 1593.6685 1606.4338 1616.3967 1623.0732 2947.0135 2958.7295 2960.2789 2963.7680 3026.1984 3042.8472 3046.3189 3052.3628 3071.0530 3116.7295 3119.4023 3123.7983 3127.3630 3132.0859 3140.4871 3142.4076 3142.8624 3145.6594 3154.2983 3161.0914 3165.2279 3166.1639 3167.6370 3181.0416 6.1657 3.9390 4.7134 3.7601 5.2543 3.7512 4.4905 3.8395 3.9850 4.1633 3.5602 3.9357 3.8332 4.2984 5.4002 4.1495 1.9590 3.7546 2.3616 2.8370 3.6805 3.5700 4.7058 4.1444 5.3858 3.6685 2.7103 2.6734 2.8512 3.2846 4.5251 4.3916 3.7925 3.8974 3.4519 3.7491 4.0710 3.3469 6.1319 6.3312 4.8484 4.1368 5.8075 4.4991 1.7005 5.2819 4.1728 6.7332 4.0615 2.0073 3.1086 4.8129 4.3641 1.4866 1.3602 1.6312 1.2710 3.3361 2.4907 1.8998 1.1945 1.4456 1.4870 2.5920 1.5028 2.2649 1.6444 1.8666 1.5979 2.9784 5.5923 1.3419 2.7830 3.5073 2.3592 1.4362 2.1417 2.6018 1.6858 1.3573 1.3387 1.2603 1.3787 1.9370 1.5535 1.4218 1.1991 1.0754 1.5677 1.3845 1.7467 1.1201 1.4633 1.5312 2.6294 2.2134 1.4613 2.8575 1.5822 1.7225 1.5934 1.6024 1.8242 1.8059 1.5913 2.9287 5.8096 5.9783 2.7918 2.3540 1.5682 2.1939 2.0731 1.1477 1.1373 1.0511 1.2064 1.1065 1.8725 1.3236 2.6383 2.3639 6.9068 7.2866 5.9337 8.4529 6.0542 6.4750 6.8216 1.0689 1.0330 1.0640 1.0555 1.1069 1.0954 1.1039 1.0927 1.0532 1.0920 1.0845 1.0994 1.0875 1.0886 1.0933 1.0883 1.0875 1.0915 1.0958 1.0943 1.0953 1.0998 1.0967 1.1192 0.0011 0.0020 0.0030 0.0034 0.0087 0.0068 0.0107 0.0135 0.0173 0.0214 0.0275 0.0459 0.0510 0.0685 0.0989 0.0940 0.0559 0.1123 0.0767 0.1026 0.1584 0.1976 0.3117 0.2914 0.3906 0.2974 0.2604 0.2600 0.2910 0.3776 0.5351 0.5721 0.5124 0.5979 0.5459 0.6452 0.7340 0.6334 1.2532 1.4121 1.1054 0.9789 1.4115 1.2237 0.4931 1.5815 1.2996 2.1804 1.3546 0.6984 1.1301 1.7889 1.6627 0.5803 0.5405 0.6758 0.5397 1.4415 1.1425 0.8897 0.5669 0.7138 0.7818 1.3840 0.8071 1.2453 0.9114 1.0420 0.8946 1.7036 3.2124 0.7771 1.6537 2.1072 1.4599 0.8947 1.3646 1.7032 1.1656 0.9632 0.9750 0.9184 1.0079 1.4438 1.1888 1.0968 0.9390 0.8692 1.2752 1.1332 1.4575 0.9380 1.2610 1.3242 2.3121 1.9991 1.3206 2.7221 1.5245 1.7127 1.5897 1.6217 1.8766 1.9255 1.7110 3.1942 6.4383 6.6819 3.2872 2.7812 1.8916 2.6529 2.5511 1.4217 1.4314 1.3302 1.5411 1.4166 2.4210 1.7142 3.4383 3.1174 9.8909 10.5893 8.6843 12.6488 9.2052 9.9675 10.5880 5.4696 5.3277 5.4936 5.4628 5.9726 5.9754 6.0355 5.9984 5.8522 6.2496 6.2176 6.3205 6.2669 6.2919 6.3533 6.3317 6.3289 6.3633 6.4239 6.4423 6.4656 6.4955 6.4837 6.6724 0.0057 0.6259 0.9252 0.2121 0.0022 0.9352 0.3874 2.6250 2.4555 4.3453 2.8958 2.8103 0.8587 2.4213 1.8928 5.5984 0.8511 0.9735 0.6677 3.6063 6.3667 1.8927 9.4503 0.8843 0.6719 0.4730 0.2256 1.3030 0.7642 2.7600 4.5214 6.4623 5.4212 2.5184 1.6975 5.6979 26.9715 20.2501 11.7182 0.4404 5.7081 4.4606 0.7197 1.5210 55.2632 4.6323 2.7280 1.9746 2.1094 61.0637 5.5453 19.0542 23.3560 41.3056 8.0999 44.5987 0.7784 5.2381 9.9788 19.8516 7.7294 4.5630 3.3494 12.6744 2.9069 14.4286 3.0997 3.5705 3.0877 82.5115 0.5643 0.9817 16.6236 69.2608 0.8777 0.3563 6.6354 4.5795 11.0043 4.3193 10.3002 0.1916 22.4991 41.4248 1.6014 14.4637 1.0533 2.2899 110.0288 88.7032 6.9244 0.3628 60.3837 3.9112 208.3447 136.8345 12.1739 84.2660 5.6338 18.1039 21.8597 4.7443 6.2648 4.9436 8.0129 14.2973 4.1414 8.0328 9.3597 1.0686 37.4986 12.6064 31.7298 18.1767 1.6795 13.2057 24.7026 48.3528 23.7963 14.3598 60.9909 109.9297 82.8960 20.2329 4.0582 6.5625 37.3729 75.9481 99.8321 27.8809 89.8376 33.2704 34.6962 26.8033 35.1956 48.1808 34.9988 23.7910 14.2112 6.1211 31.8451 1.3020 13.6098 29.2959 8.8014 11.1227 5.0815 42.0586 14.5690 19.7118 16.5008 3.9827 30.6677 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 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 -0.11 0.26 -0.08 0.01 -0.01 0.05 0.13 0.05 -0.01 -0.02 0.01 -0.04 -0.01 0.02 -0.04 -0.02 -0.03 -0.01 0.02 -0.05 0.01 -0.04 0.18 -0.03 0.03 0.01 -0.02 0.04 -0.02 0.00 -0.17 0.21 -0.07 0.02 -0.07 0.04 -0.02 0.06 0.01 -0.05 -0.06 -0.01 0.06 0.03 -0.02 0.08 -0.03 0.02 0.03 -0.07 0.04 0.01 -0.08 0.05 0.10 0.03 0.00 0.02 -0.05 0.05 0.11 -0.01 0.01 0.03 -0.06 0.05 0.01 -0.07 0.06 -0.08 -0.04 -0.02 -0.06 -0.09 0.00 -0.11 -0.06 -0.02 -0.09 -0.11 0.00 -0.12 -0.10 -0.01 0.17 0.05 0.01 -0.05 0.01 -0.05 0.00 0.03 -0.04 -0.01 0.04 -0.05 -0.03 0.00 -0.03 0.05 0.22 -0.03 -0.25 0.14 -0.06 -0.17 0.28 -0.10 0.05 0.07 0.03 -0.10 0.02 0.01 0.05 0.06 -0.04 0.09 -0.05 0.03 0.04 -0.07 0.04 0.01 -0.09 0.05 0.14 -0.01 0.02 0.04 -0.05 0.05 0.00 -0.07 0.06 -0.07 -0.01 -0.03 -0.04 -0.11 0.01 -0.13 -0.05 -0.03 -0.10 -0.14 0.00 -0.15 -0.12 -0.01 0.17 0.02 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