Gaussian 09 GINC-KIMIK2080 CBGUSER 000146597 EM64L-G09RevD.01 20-Jul-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 348.22109999999975 0 1 AuxInfo=1/0/N:11,14,27,26,21,23,19,22,15,16,25,7,24,12,10,17,13,18,20,8,9,6,5,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:51OOOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s7;s8;s7;s8;s1s10;s9;s10;s13;s5s12;s3s15;s12;s4s16s18;s2;s17;s19;s6s22s23;s3s4;s5;s6;s7;s8;s11;s11;s11;s14;s14;s14;s15;s16;s19;s21;s21;s21;s22;s23;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32315.inp" -scrdir="/scratch/" chk=000146597.chk nprocshared=4 mem=3GB #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 000146597 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 18 19 19 21 21 21 22 22 23 23 25 25 26 26 26 27 27 27 9 13 9 21 18 25 20 25 17 26 24 27 8 9 11 28 10 12 29 14 13 15 30 31 32 17 19 16 33 34 35 18 36 20 37 22 20 23 38 39 40 41 24 42 24 43 44 45 46 47 48 49 50 51 1.4392 1.3693 1.4314 1.4175 1.3609 1.4422 1.3606 1.4422 1.3625 1.4261 1.3611 1.4268 1.5595 1.5486 1.5371 1.0985 1.5215 1.5266 1.0973 1.5328 1.4109 1.4083 1.0942 1.0949 1.0945 1.3906 1.3907 1.4006 1.0965 1.0948 1.0963 1.3804 1.0838 1.3777 1.0848 1.395 1.3729 1.3947 1.0864 1.0939 1.0948 1.0938 1.3948 1.0872 1.395 1.0847 1.096 1.0962 1.0937 1.0954 1.093 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 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 9 9 18 20 17 24 8 8 8 9 9 11 7 7 7 10 10 12 1 1 1 2 2 7 8 8 13 7 7 7 30 30 31 8 8 17 1 1 10 9 9 9 33 33 34 10 10 18 13 13 20 5 5 12 3 3 15 12 12 23 4 4 16 2 2 2 39 39 40 17 17 24 19 19 24 6 6 22 3 3 3 4 4 44 5 5 5 46 46 47 6 6 6 49 49 50 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 21 25 25 26 27 9 11 28 11 28 28 10 12 29 12 29 29 2 7 14 7 14 14 13 15 15 30 31 32 31 32 32 17 19 19 10 16 16 33 34 35 34 35 35 18 36 36 20 37 37 12 22 22 15 20 20 23 38 38 16 18 18 39 40 41 40 41 41 24 42 42 24 43 43 22 23 23 4 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 115.0891 111.1541 100.9783 100.9665 117.0224 117.0669 109.7606 110.2933 109.4073 112.7131 106.8773 107.6695 111.6943 111.0164 106.2741 112.8239 104.5749 110.0512 111.5028 109.6038 105.4677 109.7634 108.3339 112.1191 120.7308 120.3651 118.8837 111.2578 111.4836 111.3209 108.0577 106.6183 107.8906 120.4261 118.9629 120.6109 123.1407 115.5422 121.3141 112.0663 112.1994 110.5481 107.7853 105.252 108.6873 118.5839 121.7247 119.6789 117.8203 121.1723 120.9976 121.0445 119.2648 119.6906 125.8978 112.3606 121.7414 119.6968 121.481 118.8192 126.0216 112.4064 121.5695 111.3287 107.2307 113.4976 106.5029 110.7718 107.1056 119.9981 120.0633 119.9386 120.0037 116.1651 123.831 120.0114 119.9888 119.9998 113.2877 108.69 108.6739 108.6905 108.6767 108.7352 108.063 112.1416 109.8848 108.3832 108.2083 110.0481 111.5616 111.5504 107.1675 112.2766 106.963 106.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 21 21 21 9 9 9 25 25 18 18 18 25 25 20 20 20 26 26 17 17 17 27 27 24 24 24 9 9 9 11 11 11 28 28 28 8 8 8 11 11 11 28 28 28 8 8 8 9 9 9 28 28 28 7 7 12 12 29 29 7 7 10 10 29 29 1 1 1 2 2 2 7 7 7 8 8 15 15 8 8 13 13 8 8 19 19 8 8 17 17 1 1 10 10 10 10 36 36 13 13 37 37 5 5 12 12 3 3 15 15 12 12 38 38 17 17 42 42 19 19 43 43 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 9 9 9 13 13 9 9 9 21 21 21 18 18 25 25 25 20 20 25 25 25 17 17 26 26 26 24 24 27 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 2 7 14 10 16 1 7 14 39 40 41 15 20 4 44 45 16 18 3 44 45 12 22 46 47 48 22 23 49 50 51 10 12 29 10 12 29 10 12 29 1 2 14 1 2 14 1 2 14 30 31 32 30 31 32 30 31 32 13 15 13 15 13 15 17 19 17 19 17 19 33 34 35 33 34 35 33 34 35 1 16 1 16 18 36 18 36 5 22 5 22 23 38 23 38 20 37 20 37 3 20 3 20 4 18 4 18 24 42 24 42 4 16 4 16 24 43 24 43 6 23 6 23 6 22 6 22 -66.9115 54.8315 175.7139 -23.5223 157.1034 -58.3535 179.9959 57.2743 -77.6876 166.1845 48.1087 -179.713 0.165 -0.2092 120.715 -121.1046 -179.4858 -0.0609 0.1706 -120.7533 121.0644 90.0076 -90.079 147.0786 27.6831 -95.0511 -179.9569 0.0036 63.1899 -63.2724 179.9598 37.1803 164.0547 -76.29 161.9492 -71.1763 48.4789 -79.7969 47.0776 166.7329 -61.7038 61.0767 -178.4703 174.9374 -62.2821 58.1709 56.8481 179.6287 -59.9183 176.6735 -62.6256 57.9057 -60.2642 60.4366 -179.0321 57.3589 178.0598 -61.409 -7.2599 174.3986 -133.147 48.5115 107.2635 -71.078 117.5742 -62.4326 -116.1747 63.8185 0.2003 -179.8065 44.1338 165.5604 -72.9372 -75.3617 46.0649 167.5673 163.3595 -75.2139 46.2884 -1.359 177.9802 177.0067 -3.6541 -178.8755 -0.1683 2.7526 -178.5402 -0.0738 -179.9868 179.9331 0.0201 179.9875 -0.6464 -0.0193 179.3468 -178.306 0.5669 2.3072 -178.8199 179.2359 -0.6314 0.5015 -179.3658 179.2781 -0.0979 0.4031 -178.9729 -179.9283 0.0211 -0.0137 179.9357 -0.0719 179.3822 179.8119 -0.734 0.0122 179.8647 -179.3708 0.4817 179.9673 0.0067 0.0178 -179.9427 -179.9665 -0.006 0.1929 -179.8466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 306 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 18964 LenP2D= 58544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.08D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00303 0.00324 0.00364 0.00480 0.00540 0.00897 0.01273 0.01337 0.01383 0.01440 0.01547 0.01640 0.01717 0.02014 0.02159 0.02161 0.02167 0.02172 0.02179 0.02188 0.02206 0.02208 0.02235 0.02244 0.02330 0.02334 0.02358 0.02372 0.02687 0.03271 0.03571 0.04571 0.04869 0.05221 0.05443 0.05555 0.05600 0.05624 0.05703 0.06333 0.06775 0.08100 0.09833 0.10004 0.10081 0.10330 0.10481 0.10695 0.10752 0.10921 0.11693 0.11952 0.12819 0.14894 0.15132 0.15607 0.15895 0.15970 0.15998 0.16000 0.16000 0.16001 0.16003 0.16006 0.16011 0.16016 0.16028 0.16034 0.16070 0.16082 0.16113 0.16248 0.17137 0.17960 0.18195 0.18912 0.19383 0.21478 0.22312 0.23026 0.23518 0.23799 0.24111 0.24498 0.24635 0.25000 0.25047 0.25174 0.25494 0.26772 0.28018 0.28640 0.28932 0.29682 0.29871 0.30360 0.30910 0.31477 0.33786 0.33965 0.34004 0.34029 0.34077 0.34126 0.34180 0.34206 0.34233 0.34254 0.34266 0.34294 0.34315 0.34353 0.34376 0.34397 0.34443 0.34581 0.34745 0.35207 0.35269 0.35427 0.35557 0.35702 0.37876 0.38101 0.38805 0.39235 0.40635 0.41482 0.42050 0.42304 0.42604 0.43195 0.44090 0.44728 0.46197 0.46417 0.47266 0.47495 0.48026 0.48037 0.48854 0.49727 0.51355 0.53635 0.54316 1.02735 RFO step: Lambda=-2.96856508D-07. 1 2 3 0.00133995 0.00000203 0.00000000 0.00007898 0.00007896 0.00007896 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 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 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-0.00003 0.00005 0.00018 0.00006 -0.00003 -0.00015 -0.00015 -0.00020 -0.00011 -0.00016 0.00092 -0.00009 0.00087 -0.00014 -0.00080 0.00010 -0.00075 0.00015 0.00008 -0.00006 -0.00001 -0.00015 -0.00009 -0.00085 0.00076 0.00000 -0.00002 0.00017 0.00010 0.00029 0.00003 -0.00005 0.00016 0.00009 -0.00003 0.00006 -0.00022 -0.00013 2.81956 2.67460 2.75542 2.77720 2.69299 2.80485 2.68145 2.81438 2.65850 2.76569 2.65695 2.76684 2.95613 2.92823 2.91550 2.09665 2.89711 2.89084 2.08972 2.89471 2.68234 2.69603 2.08708 2.08549 2.08542 2.69859 2.66539 2.68877 2.08399 2.08282 2.08438 2.63104 2.06560 2.63079 2.06291 2.66683 2.66345 2.67143 2.07237 2.09310 2.08072 2.08903 2.67514 2.06499 2.67228 2.06584 2.08673 2.08722 2.07864 2.09253 2.09268 2.09297 2.09279 2.07873 2.03471 2.02399 1.83981 1.83857 2.05688 2.04663 1.91820 1.94678 1.89130 1.95312 1.84543 1.90522 1.93546 1.93146 1.86191 1.96401 1.88149 1.88518 1.91373 1.91738 1.80400 1.84477 1.97976 2.00415 2.11051 2.10190 2.07028 1.94966 1.92491 1.92138 1.89632 1.87915 1.89084 2.11923 2.11905 2.04475 2.14440 1.99573 2.14297 1.92593 1.92891 1.92034 1.90550 1.88148 1.90084 2.06832 2.09788 2.11684 2.03542 2.10175 2.14601 2.01988 2.14469 2.11861 2.23150 1.92645 2.12522 2.14415 2.06407 2.07479 2.22674 1.93247 2.12397 1.94855 1.83534 1.93779 1.90851 1.91488 1.91717 2.08749 2.13797 2.05773 2.06839 2.09187 2.12291 2.00206 2.17817 2.10295 1.88735 1.90458 1.90450 1.89889 1.89877 1.96814 1.83444 1.94303 1.94245 1.91564 1.91606 1.91093 1.94338 1.94313 1.83536 1.91119 1.91473 1.91472 -1.22019 0.79997 2.94676 -0.27990 2.87634 -1.05016 -3.11592 0.95648 -1.23773 2.97765 0.90512 3.14016 -0.00762 0.01399 2.07688 -2.04872 -3.12737 0.01063 -0.01512 -2.08164 2.05125 3.11599 -0.02487 -3.12396 1.08632 -1.05084 3.13671 -0.00183 1.06762 -1.07061 3.14016 0.81858 3.01093 -1.22570 2.99530 -1.09553 0.95102 -1.19019 1.00216 3.04872 -1.07447 0.98886 -3.09845 3.03565 -1.18420 1.01167 0.96324 3.02657 -1.06074 3.02975 -1.14261 0.94297 -1.09638 1.01445 3.10002 0.94026 3.05109 -1.14653 -0.31310 2.86269 -2.48711 0.68868 1.71914 -1.38825 1.92136 -1.20086 -2.18562 0.97535 -0.11085 3.05013 0.80600 2.91534 -1.26798 -1.26500 0.84433 2.94420 2.89416 -1.27969 0.82018 0.02767 -3.12980 3.13567 -0.02180 3.12313 -0.03692 0.01495 3.13809 0.02422 -3.11808 -3.13596 0.00492 3.11737 -0.04476 -0.00563 3.11542 3.13875 -0.00697 0.01180 -3.13392 3.13554 0.00077 0.01262 -3.12215 -3.14082 0.00473 0.00502 -3.13263 3.14100 -0.00125 0.00018 3.14111 -0.00198 3.13626 3.13387 -0.01107 0.00116 3.13700 -3.11977 0.01607 3.13963 -0.00488 -0.00134 3.13734 -3.14059 0.00423 0.00687 -3.13150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000015 0.007112 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.351055e-06 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 18 19 19 21 21 21 22 22 23 23 25 25 26 26 26 27 27 27 9 13 9 21 18 25 20 25 17 26 24 27 8 9 11 28 10 12 29 14 13 15 30 31 32 17 19 16 33 34 35 18 36 20 37 22 20 23 38 39 40 41 24 42 24 43 44 45 46 47 48 49 50 51 1.4923 1.4153 1.458 1.4696 1.4251 1.4842 1.419 1.4894 1.4067 1.4635 1.406 1.4641 1.5643 1.5495 1.5428 1.1095 1.5331 1.5297 1.1058 1.5318 1.4195 1.4267 1.1044 1.1036 1.1036 1.4281 1.4105 1.4229 1.1028 1.1022 1.103 1.3923 1.0931 1.3922 1.0916 1.4113 1.4094 1.4137 1.0966 1.1076 1.1011 1.1055 1.4156 1.0928 1.4141 1.0932 1.1042 1.1046 1.1 1.1073 1.1074 1.1076 1.1075 1.1 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 18 20 17 24 8 8 8 9 9 11 7 7 7 10 10 12 1 1 1 2 2 7 8 8 13 7 7 7 30 30 31 8 8 17 1 1 10 9 9 9 33 33 34 10 10 18 13 13 20 5 5 12 3 3 15 12 12 23 4 4 16 2 2 2 39 39 40 17 17 24 19 19 24 6 6 22 3 3 3 4 4 44 5 5 5 46 46 47 6 6 6 49 49 50 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 21 25 25 26 27 9 11 28 11 28 28 10 12 29 12 29 29 2 7 14 7 14 14 13 15 15 30 31 32 31 32 32 17 19 19 10 16 16 33 34 35 34 35 35 18 36 36 20 37 37 12 22 22 15 20 20 23 38 38 16 18 18 39 40 41 40 41 41 24 42 42 24 43 43 22 23 23 4 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 116.5889 115.9725 105.4139 105.3396 117.851 117.2644 109.9069 111.5436 108.3626 111.9031 105.7379 109.1594 110.8873 110.6622 106.678 112.5348 107.804 108.0149 109.6417 109.8558 103.3496 105.7034 113.4434 114.8309 120.9178 120.4337 118.6202 111.7075 110.2901 110.0874 108.647 107.6681 108.3396 121.4209 121.4149 117.1552 122.8716 114.3431 122.7797 110.3469 110.5204 110.026 109.1806 107.8022 108.9057 118.5055 120.1967 121.2891 116.622 120.422 122.9556 115.7326 122.8831 121.3843 127.8562 110.3762 121.7664 122.8512 118.2675 118.8712 127.5822 110.7227 121.6949 111.6484 105.1549 111.0243 109.348 109.7124 109.8503 119.6082 122.4895 117.9022 118.5119 119.8522 121.635 114.7117 124.8001 120.488 108.1346 109.1265 109.1237 108.7978 108.787 112.7665 105.1089 111.3316 111.293 109.7509 109.7877 109.4845 111.3485 111.3342 105.1589 109.5018 109.7051 109.7051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 21 21 21 9 9 9 25 25 18 18 18 25 25 20 20 20 26 26 17 17 17 27 27 24 24 24 9 9 9 11 11 11 28 28 28 8 8 8 11 11 11 28 28 28 8 8 8 9 9 9 28 28 28 7 7 12 12 29 29 7 7 10 10 29 29 1 1 1 2 2 2 7 7 7 8 8 15 15 8 8 13 13 8 8 19 19 8 8 17 17 1 1 10 10 10 10 36 36 13 13 37 37 5 5 12 12 3 3 15 15 12 12 38 38 17 17 42 42 19 19 43 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 9 9 9 13 13 9 9 9 21 21 21 18 18 25 25 25 20 20 25 25 25 17 17 26 26 26 24 24 27 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 2 7 14 10 16 1 7 14 39 40 41 15 20 4 44 45 16 18 3 44 45 12 22 46 47 48 22 23 49 50 51 10 12 29 10 12 29 10 12 29 1 2 14 1 2 14 1 2 14 30 31 32 30 31 32 30 31 32 13 15 13 15 13 15 17 19 17 19 17 19 33 34 35 33 34 35 33 34 35 1 16 1 16 18 36 18 36 5 22 5 22 23 38 23 38 20 37 20 37 3 20 3 20 4 18 4 18 24 42 24 42 4 16 4 16 24 43 24 43 6 23 6 23 6 22 6 -69.9626 45.7865 168.7825 -15.9909 164.8466 -60.1813 -178.5384 54.7785 -70.7869 170.7371 51.9871 179.7956 -0.6114 1.0752 119.2697 -117.1049 -179.0658 0.7752 -1.1369 -119.5411 117.2581 178.5762 -1.3775 -179.0463 62.1892 -60.258 179.7203 -0.1093 61.1614 -61.3492 179.9098 46.9398 172.5531 -70.1874 171.6558 -62.7309 54.5286 -68.1573 57.456 174.7154 -61.5568 56.6575 -177.5071 173.9348 -67.851 57.9844 55.1964 173.4107 -60.7539 173.6964 -65.3669 54.1314 -62.7115 58.2252 177.7235 53.9793 174.916 -65.5857 -17.9759 163.985 -142.5336 39.4272 98.459 -79.5801 110.0704 -68.8065 -125.2481 55.875 -6.3641 174.7591 46.1071 166.9679 -72.724 -72.543 48.3178 168.626 165.7407 -73.3985 46.9097 1.5832 -179.3244 179.6572 -1.2504 178.936 -2.1243 0.8524 179.7921 1.4021 -178.6435 -179.6752 0.2792 178.6019 -2.5683 -0.3209 178.5089 179.8456 -0.3882 0.6823 -179.5515 179.6004 0.0492 0.6728 -178.8784 -179.9098 0.265 0.3304 -179.4947 179.9618 -0.0681 0.0107 179.9808 -0.1082 179.7436 179.5138 -0.6343 0.0677 179.727 -178.7554 0.9039 179.8854 -0.277 -0.0861 179.7516 -179.9407 0.2389 0.4063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.22109999999975 AuxInfo=1/0/N:11,14,27,26,21,23,19,22,15,16,25,7,24,12,10,17,13,18,20,8,9,6,5,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:51OOOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s7;s8;s7;s8;s1s10;s9;s10;s13;s5s12;s3s15;s12;s4s16s18;s2;s17;s19;s6s22s23;s3s4;s5;s6;s7;s8;s11;s11;s11;s14;s14;s14;s15;s16;s19;s21;s21;s21;s22;s23;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2285972 0.1451497 0.1096744 -18.76543 -10.00729 -10.00239 -9.95914 -9.95644 -9.95158 -9.95132 -9.95077 -9.94670 -9.93825 -9.92486 -9.90375 -9.90367 -9.90182 -9.89835 -9.89821 -9.89761 -9.89695 -9.89410 -9.89338 -9.88251 -9.87002 -1.06545 -1.00752 -0.99085 -0.97737 -0.97678 -0.94325 -0.79331 -0.78405 -0.74872 -0.71645 -0.69223 -0.68885 -0.68560 -0.66498 -0.64418 -0.63200 -0.63099 -0.62141 -0.60403 -0.57364 -0.56925 -0.56134 -0.54584 -0.52364 -0.51546 -0.49072 -0.48721 -0.47390 -0.47112 -0.45493 -0.45337 -0.44393 -0.42787 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.2439 0.8836 -1.4512 1.7164 -152.1211 -148.2085 -149.4569 -7.3390 13.2649 3.2684 -2.1923 1.7204 0.4719 -7.3390 13.2649 3.2684 3.6325 48.1991 11.5396 51.4847 24.4369 -43.4658 -41.0147 27.6809 -17.3276 14.4892 -7343.1851 -4085.4132 -1465.3915 -153.6243 380.1081 191.8085 -9.1828 2.3941 -0.3758 -1823.7101 -1350.5545 -1025.8359 -52.2435 48.4959 -40.8304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:11,14,27,26,21,23,19,22,15,16,25,7,24,12,10,17,13,18,20,8,9,6,5,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:51OOOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s7;s8;s7;s8;s1s10;s9;s10;s13;s5s12;s3s15;s12;s4s16s18;s2;s17;s19;s6s22s23;s3s4;s5;s6;s7;s8;s11;s11;s11;s14;s14;s14;s15;s16;s19;s21;s21;s21;s22;s23;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2169365 0.1377963 0.1016056 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= 305 305 306 307 307 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 18712 LenP2D= 57368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.61D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 303 304 304 305 306 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1263.85776194213 -1263.98717219552 -0.129410253388 -1264.22172559751 -0.234553401989 -1264.22506332158 -0.003337724064 -1264.26492694184 -0.039863620262 -1264.26682872468 -0.001901782841 -1264.26691762732 -0.000088902646 -1264.26693756999 -0.000019942665 -1264.26695180825 -0.000014238261 -1264.26696120413 -0.000009395878 -1264.26695863562 0.000002568510 -1264.26696184537 -0.000003209755 -1264.26696190868 -0.000000063304 -1264.26696190998 -0.000000001302 -1264.26696191020 -0.000000000215 -1264.26696191026 -0.000000000065 -1264.26696191020 0.000000000063 -1264.26696191 17 1.260430159240e+03 -8.196039349159e+03 3.050354958706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 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. 9.59712463e-02 3.47625372e-01 -5.70938312e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012275057 -0.013099687 -0.018348019 -0.021007097 0.016414732 0.012333312 -0.002733003 0.024597971 0.010207711 0.017467342 0.015599111 -0.005793493 -0.004777881 -0.027403851 0.020992808 -0.029241516 0.005498023 0.020650935 -0.000521193 0.000662902 0.013907474 0.005196428 -0.002934286 0.000155277 -0.020840664 -0.034448530 -0.013655577 -0.004611018 -0.005662733 -0.002695960 0.001617246 -0.001450149 -0.001318684 0.039031781 -0.012078094 -0.000584680 -0.006109518 0.023611409 0.006923840 0.000017615 0.000372948 -0.014857434 -0.003451256 -0.001467899 0.000037316 0.010231537 -0.002434623 -0.005869955 -0.015097097 0.010733084 -0.020009412 -0.033596261 -0.036959622 0.009434815 -0.007876745 0.002108782 -0.002959979 0.001839679 -0.044629688 -0.017239782 0.027843523 -0.006328842 0.020253811 -0.013530929 0.002494713 0.011466068 0.016696775 -0.001983759 -0.017766174 0.010984934 -0.002675269 -0.008877857 0.024064625 0.068654914 0.008085448 0.005954400 0.008701472 0.015027204 -0.016345265 0.007091658 -0.008996016 0.002106105 0.002496881 -0.006037967 -0.004994099 -0.004620777 0.006047781 0.001169937 -0.005924847 -0.003566442 0.002614700 -0.000034946 0.005122377 -0.005639631 0.004074446 0.000256182 0.004718944 0.002497847 0.000693389 -0.003027294 -0.001668072 0.004002963 -0.004933705 -0.000239260 -0.003607807 -0.006230399 0.000357721 0.001850098 0.003764781 -0.002987980 -0.002883115 0.006014424 -0.000719658 -0.002447989 0.003931360 -0.007258009 -0.004920918 -0.000264229 0.001582032 0.006555545 0.002209088 0.003444926 -0.007106215 -0.003653554 0.000098721 0.003444754 -0.005787773 0.002661791 -0.003289074 -0.002465688 0.004517148 -0.005435344 0.004574981 0.000831304 0.005701003 -0.001932138 -0.002090991 0.005795982 -0.002249351 0.007511643 -0.002461308 0.010122123 0.003003510 -0.000150358 0.004564850 -0.004292504 -0.006816719 0.006951748 0.002950409 -0.005425857 -0.005046684 0.000823976 0.004176039 0.068654914 0.012930979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1264.26994654483 -1263.93110070612 0.338845838710 -1264.31379128838 -0.382690582266 -1264.31448576683 -0.000694478444 -1264.31609809653 -0.001612329709 -1264.31629601926 -0.000197922727 -1264.31632988560 -0.000033866337 -1264.31652535729 -0.000195471687 -1264.31653058998 -0.000005232696 -1264.31652660931 0.000003980674 -1264.31653221159 -0.000005602282 -1264.31653229808 -0.000000086495 -1264.31653230018 -0.000000002091 -1264.31653230047 -0.000000000291 -1264.31653230050 -0.000000000032 -1264.31653230053 -0.000000000030 -1264.31653230 16 1.258333229971e+03 -8.073388012220e+03 2.990842377610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 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. (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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-9.949134 -9.948858 -9.930651 -9.904752 -9.904021 -9.902663 -9.901410 -9.901247 -9.900990 -9.899851 -9.898639 -9.897988 -9.887359 -9.872662 -1.015357 -0.972055 -0.966152 -0.964247 -0.932399 -0.914909 -0.781854 -0.772384 -0.740941 -0.707183 -0.684684 -0.679796 -0.676638 -0.657021 -0.636947 -0.632969 -0.625837 -0.613159 -0.591629 -0.561700 -0.553308 -0.548065 -0.539325 -0.518264 -0.498911 -0.482986 -0.474709 -0.458611 -0.450770 -0.448012 -0.444179 -0.433107 -0.420522 -0.414555 -0.412058 -0.408448 -0.403822 -0.400567 -0.393027 -0.390437 -0.387078 -0.382957 -0.378399 -0.362428 -0.361298 -0.357762 -0.354455 -0.348277 -0.344528 -0.341675 -0.333395 -0.330448 -0.323132 -0.320329 -0.312021 -0.306708 -0.305545 -0.301977 -0.296509 -0.291294 -0.287478 -0.282263 -0.278178 -0.268916 -0.254224 -0.247841 -0.230590 -0.214507 -0.202056 -0.198872 -0.180854 -0.161355 -0.032800 -0.025454 -0.017369 -0.005465 0.034793 0.041766 0.047086 0.058230 0.060787 0.070498 0.084231 0.086773 0.090792 0.093481 0.101661 0.104839 0.108606 0.113338 0.114536 0.119176 0.131122 0.134853 0.139097 0.142125 0.148555 0.153266 0.156219 0.158468 0.163654 0.167265 0.168080 0.169536 0.171866 0.172241 0.173953 0.182666 0.183915 0.185732 0.189649 0.195709 0.199508 0.200297 0.206644 0.211049 0.214023 0.225199 0.228930 0.231240 0.236696 0.240460 0.243143 0.249498 0.253451 0.254959 0.267087 0.272398 0.277414 0.279666 0.281701 0.287545 0.291009 0.294029 0.297098 0.302418 0.305369 0.311150 0.315258 0.322103 0.328259 0.333450 0.341617 0.343660 0.347305 0.353485 0.354798 0.361604 0.364460 0.381391 0.389641 0.390051 0.391709 0.396143 0.403287 0.407891 0.417091 0.417911 0.422545 0.428527 0.437228 0.438495 0.443150 0.446609 0.455227 0.457468 0.461244 0.473679 0.478292 0.489567 0.499896 0.500428 0.515363 0.527413 0.532187 0.542368 0.560448 0.564708 0.578321 0.589972 0.596617 0.605918 0.615122 0.618815 0.625947 0.631915 0.640613 0.651705 0.671335 0.689757 0.717916 0.735521 0.745706 0.758709 0.763560 0.781057 0.785382 0.790609 0.795081 0.801835 0.819333 0.826939 0.828122 0.841060 0.847351 0.855651 0.860552 0.868106 0.884285 0.894455 0.909572 0.924123 0.942280 0.945118 0.950113 0.961415 0.973497 0.985626 0.993896 1.009998 1.025953 1.028769 1.044985 1.050748 1.053129 1.055190 1.068602 1.073057 1.078100 1.083693 1.088320 1.094766 1.098563 1.104416 1.113026 1.124830 1.129592 1.150330 1.158830 1.166328 1.174065 1.176051 1.212939 1.220706 1.226990 1.236378 1.251572 1.265764 1.292950 1.316537 1.350774 1.373606 1.376871 1.413776 1.444123 1.459595 1.491668 1.627959 1.733230 1.772966 1.782469 1.789394 1.842282 1.906682 22.294105 22.383467 22.464834 22.492763 22.513944 22.517255 22.543790 22.568917 22.571182 22.587694 22.604273 22.634754 22.648450 22.684054 22.696552 22.719813 22.723219 22.738336 22.766537 22.804300 22.810815 41.536098 41.552674 41.561158 41.571680 41.586031 41.624681 29.116468 29.116506 29.116287 29.116517 29.115282 29.116959 15.959780 15.961579 15.956545 15.955436 15.953811 15.953467 15.955191 15.958358 15.958234 15.958321 15.954161 15.956797 15.953468 15.954154 15.955887 15.953536 15.953640 15.952745 15.954153 15.954489 15.956033 2.307604 2.365120 2.523972 2.548468 2.814246 2.644067 1.566018 1.597743 1.514444 1.652864 1.725853 1.652173 1.672000 1.610502 1.607320 1.627081 1.539006 1.710629 1.785652 1.522182 1.700991 1.672305 1.580035 1.621626 1.795511 1.547213 1.584261 1.399288 1.182106 1.423774 1.466270 1.489059 1.437448 1.351944 1.164932 1.165553 1.736365 1.397048 1.370965 1.371365 1.333813 1.383906 1.302222 1.354587 1.360409 1.166528 1.182674 1.170764 1.282840 1.304201 1.219330 1.518935 1.433135 1.743873 1.623527 2.315059 1.975056 1.968450 1.525628 1.541519 1.660268 1.857099 2.045896 1.846432 1.603290 2.071039 1.865144 2.223231 1.729646 1.630472 1.730567 1.984267 1.470972 1.549769 1.763406 1.866635 2.165407 1.960949 1.851648 1.877683 2.375391 2.229384 1.981020 1.198711 1.280932 1.219543 1.476135 1.787269 1.246550 1.772693 1.301112 1.366130 1.172586 1.349346 1.638866 1.656418 1.275149 1.303607 1.352172 1.445474 1.435295 1.234003 1.482947 1.210488 1.357256 1.536784 1.463801 1.518369 1.668796 1.665323 1.301104 1.631970 1.682927 1.494384 1.894388 1.551297 1.770665 1.329868 2.239537 1.247862 1.439917 1.404553 1.180531 1.560321 1.826049 1.756348 1.663984 1.606528 1.582797 1.471423 1.588119 1.354742 1.790562 1.717909 2.101188 1.455812 2.079964 2.041187 1.671073 1.945406 1.663224 1.557398 1.618714 1.418231 1.904805 1.607463 1.648685 1.713990 1.595749 2.077932 1.888927 1.852236 2.110204 1.972040 1.922513 2.261863 2.646544 2.400328 1.686367 1.926824 2.257572 2.156290 1.991550 1.910167 1.663667 1.984650 1.876537 2.211762 2.067842 2.238263 1.928054 1.909855 1.777009 1.794851 1.790071 2.275142 1.981302 2.019418 2.371321 2.161160 2.228537 2.428890 2.292682 2.405417 2.652304 2.937173 2.520389 2.665250 2.110633 2.116516 2.359749 2.376582 2.539004 2.380813 2.603293 2.369896 2.483327 2.455092 2.601401 2.386987 2.649961 2.641622 2.541062 2.797862 2.686821 2.881758 2.831103 2.795766 2.726694 2.704223 2.792108 2.971315 2.781480 2.881809 2.849408 2.797130 2.797632 2.846140 2.753233 2.879316 2.890508 2.843700 2.609765 2.575657 2.561604 2.630363 2.716456 2.798344 2.737642 2.725255 2.660424 2.719093 2.775464 2.919384 2.860146 2.716749 2.804285 2.913818 2.836672 2.844508 2.797154 2.997825 2.764119 2.875126 2.923446 2.879052 2.798689 3.139831 2.943083 3.024492 2.971211 2.947988 3.117171 3.064710 3.188192 3.012931 2.963771 3.476945 5.292641 5.376248 5.362468 5.495777 5.463951 5.506913 57.406609 57.404960 57.393131 57.404348 57.390885 57.390676 57.404199 57.409502 57.405808 57.403248 57.408935 57.393455 57.396309 57.399497 57.404629 57.398843 57.400644 57.400806 57.395105 57.382683 57.386285 105.844873 105.841784 105.838335 105.842324 105.839965 105.841476 1.258333229971D+03 PT24532.100S 2017-07-20T20:37:14.000+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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13224 0.85938 0.93697 0.91102 1.27099 0.98537 1.21677 0.40596 0.13412 0.38737 1.13229 0.85940 0.93675 0.91816 1.02467 1.34013 1.08740 0.19120 0.45527 0.29866 1.13232 0.85928 0.95225 0.89458 1.12331 1.05430 1.27138 0.28708 0.23183 0.41585 1.13233 0.85927 0.95332 0.89224 1.18651 1.00447 1.25677 0.36800 0.16713 0.39777 1.13214 0.85960 0.92874 0.89005 1.31939 1.14728 1.02749 0.42754 0.36234 0.17904 1.13220 0.85947 0.93871 0.88060 1.11098 1.27131 1.09338 0.28581 0.42860 0.23426 1.17429 0.81395 0.72035 0.60918 0.85071 0.86984 0.91064 0.01039 0.05701 0.15965 1.17421 0.81386 0.71395 0.67557 0.85948 0.86597 0.93849 0.01367 0.07421 0.23840 1.17455 0.81377 0.75837 0.45109 0.88803 0.82126 0.74947 0.00632 0.01699 -0.00669 1.17427 0.81384 0.74326 0.39007 0.87610 0.90527 0.84161 -0.09497 -0.13607 0.05411 1.17419 0.81425 0.72329 0.71295 0.91931 0.88743 0.92496 0.21529 0.17536 0.22597 1.17428 0.81378 0.74742 0.41226 0.88916 0.81982 0.92211 -0.10184 0.18716 -0.27237 1.17429 0.81379 0.76324 0.33362 0.92954 0.80114 0.85622 0.06636 -0.02007 0.14871 1.17416 0.81421 0.72345 0.71451 0.93590 0.89210 0.91722 0.24320 0.17595 0.24087 1.17423 0.81395 0.74154 0.56365 0.90622 0.91002 0.85385 0.18236 0.12235 0.24825 1.17420 0.81406 0.73848 0.55817 0.91374 0.90250 0.86832 0.22065 0.11892 0.23944 1.17433 0.81379 0.76611 0.31560 0.94772 0.82565 0.80889 -0.00401 0.19773 0.02366 1.17421 0.81382 0.76934 0.27309 0.95803 0.79673 0.88245 0.06382 -0.01333 0.14624 1.17432 0.81388 0.74873 0.55384 0.92234 0.78352 0.93487 0.14797 0.20857 0.13138 1.17423 0.81386 0.77298 0.26232 0.84773 0.88256 0.90063 0.08252 -0.04994 0.13311 1.17424 0.81426 0.74559 0.67375 0.73289 0.96425 0.98174 0.06452 0.18460 0.23024 1.17425 0.81398 0.74255 0.56218 0.92359 0.82380 0.92134 0.16719 0.24560 0.14286 1.17424 0.81403 0.74304 0.54501 0.91477 0.82650 0.92884 0.07101 0.26228 0.15296 1.17438 0.81395 0.77750 0.26609 0.78868 0.81816 0.96552 0.00190 0.15852 -0.14113 1.17445 0.81398 0.77261 0.59870 0.78177 0.86128 0.91476 0.10117 0.07367 0.16772 1.17430 0.81431 0.74841 0.67395 0.93959 0.83753 0.88554 0.17528 0.13111 0.15451 1.17427 0.81430 0.74884 0.67849 0.96909 0.95580 0.74287 0.22924 0.17882 0.07201 0.52012 0.22209 0.51381 0.19773 0.51785 0.25854 0.51171 0.24414 0.51353 0.24777 0.51257 0.24370 0.51177 0.24821 0.51326 0.25060 0.51810 0.22032 0.51228 0.21480 0.52034 0.22892 0.52075 0.25980 0.51813 0.24829 0.51554 0.24459 0.51187 0.22002 0.52032 0.23004 0.52047 0.24573 0.52039 0.24602 0.51768 0.24796 0.51708 0.26741 0.52076 0.24492 0.51677 0.26006 0.51676 0.26014 0.51658 0.23285 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 O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.240182 -0.243933 -0.222177 -0.217809 -0.273604 -0.235321 -0.176020 -0.367821 0.326839 0.432514 -0.772993 0.408225 0.133160 -0.831585 -0.516417 -0.548482 0.130542 0.135599 -0.419431 0.179992 -0.566073 -0.517347 -0.432679 0.376424 -0.260109 -0.534523 -0.563728 0.257787 0.288469 0.223609 0.244153 0.238706 0.243738 0.240019 0.236135 0.261579 0.272925 0.250740 0.219454 0.233580 0.239871 0.268112 0.249642 0.233800 0.233587 0.234359 0.215516 0.234327 0.223165 0.223094 0.250570 0.00000 -18.76277 -10.00833 -10.00203 -9.96235 -9.96145 -9.95900 -9.95300 -9.95181 -9.94913 -9.94886 -9.93065 -9.90475 -9.90402 -9.90266 -9.90141 -9.90125 -9.90099 -9.89985 -9.89864 -9.89799 -9.88736 -9.87266 -1.01536 -0.97205 -0.96615 -0.96425 -0.93240 -0.91491 -0.78185 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0.24950 0.25345 0.25496 0.26709 0.27240 0.27741 0.27967 0.28170 0.28754 0.29101 0.29403 0.29710 0.30242 0.30537 0.31115 0.31526 0.32210 0.32826 0.33345 0.34162 0.34366 0.34730 0.35348 0.35480 0.36160 0.36446 0.38139 0.38964 0.39005 0.39171 0.39614 0.40329 0.40789 0.41709 0.41791 0.42255 0.42853 0.43723 0.43850 0.44315 0.44661 0.45523 0.45747 0.46124 0.47368 0.47829 0.48957 0.49990 0.50043 0.51536 0.52741 0.53219 0.54237 0.56045 0.56471 0.57832 0.58997 0.59662 0.60592 0.61512 0.61882 0.62595 0.63191 0.64061 0.65171 0.67133 0.68976 0.71792 0.73552 0.74571 0.75871 0.76356 0.78106 0.78538 0.79061 0.79508 0.80184 0.81933 0.82694 0.82812 0.84106 0.84735 0.85565 0.86055 0.86811 0.88428 0.89445 0.90957 0.92412 0.94228 0.94512 0.95011 0.96141 0.97350 0.98563 0.99390 1.01000 1.02595 1.02877 1.04498 1.05075 1.05313 1.05519 1.06860 1.07306 1.07810 1.08369 1.08832 1.09477 1.09856 1.10442 1.11303 1.12483 1.12959 1.15033 1.15883 1.16633 1.17407 1.17605 1.21294 1.22071 1.22699 1.23638 1.25157 1.26576 1.29295 1.31654 1.35077 1.37361 1.37687 1.41378 1.44412 1.45959 1.49167 1.62796 1.73323 1.77297 1.78247 1.78939 1.84228 1.90668 22.29410 22.38347 22.46483 22.49276 22.51394 22.51725 22.54379 22.56892 22.57118 22.58769 22.60427 22.63475 22.64845 22.68405 22.69655 22.71981 22.72322 22.73834 22.76654 22.80430 22.81082 41.53610 41.55267 41.56116 41.57168 41.58603 41.62468 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 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 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0.22224 0.51528 0.24042 0.51443 0.27357 0.51381 0.25559 0.51072 0.25251 0.51105 0.22802 0.51562 0.24423 0.51519 0.25290 0.51513 0.25337 0.51302 0.24251 0.51177 0.26703 0.51145 0.26524 0.51184 0.26771 0.51173 0.26617 0.51326 0.24366 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 O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.279502 -0.281751 -0.273596 -0.270837 -0.275842 -0.270247 -0.157883 -0.310813 0.333465 0.349227 -0.770168 0.363031 0.150435 -0.792587 -0.493672 -0.529755 0.147157 0.166209 -0.358400 0.197133 -0.525542 -0.522367 -0.404647 0.325168 -0.203081 -0.536300 -0.536271 0.244615 0.315544 0.215860 0.242283 0.235977 0.237360 0.231095 0.236072 0.270113 0.269741 0.244295 0.212004 0.230598 0.236769 0.260934 0.240152 0.231904 0.231502 0.244479 0.221196 0.223312 0.220446 0.222095 0.243088 0.00000 -6.98794494e-01 -2.84224622e-01 -2.10202518e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7762 -0.7224 -0.0053 1.9175 -145.5289 -145.9742 -145.9870 -5.2726 6.5064 -4.6321 0.3012 -0.1442 -0.1570 -5.2726 6.5064 -4.6321 -85.2805 31.6224 66.5097 43.7292 18.6809 1.5268 -72.7650 1.4493 -9.2848 20.9792 -7740.8490 -4274.3403 -1497.0025 -230.7987 644.5901 210.1811 228.6293 220.9173 244.9461 -1863.9084 -1424.2849 -1043.0225 -27.5667 128.5235 -18.3755 0 -1264.3165323 4.412E-9 3.266E-5 0.2239118,-0.1072085,-0.1167032,-3.9200175,4.8373512,-3.4438702 C01 [X(C21H24O6)] -0.6987945 -0.2842246 -0.002102 @ -0.000062654 -0.000063027 0.000011223 -0.000005262 -0.000028961 0.000040732 -0.000066611 -0.000055505 -0.000124517 -0.000120283 -0.000000307 -0.000082501 0.000031532 -0.000054228 0.000093320 0.000002924 0.000004272 0.000010606 -0.000016250 -0.000015360 0.000005867 0.000042564 -0.000003784 -0.000003799 0.000078513 0.000098662 -0.000079263 0.000003743 -0.000029047 -0.000005997 0.000011837 -0.000003640 -0.000005277 -0.000053043 0.000003053 0.000026032 -0.000001407 0.000021937 0.000010653 -0.000016675 -0.000008319 0.000011768 -0.000000578 -0.000008426 0.000010752 -0.000003500 0.000011155 0.000012800 -0.000044769 0.000059373 -0.000147444 0.000040133 0.000027725 0.000048915 -0.000038815 0.000003494 0.000009636 0.000033049 0.000013587 0.000046316 -0.000006570 0.000003071 -0.000018542 0.000031696 -0.000012662 0.000039720 0.000031677 0.000015307 -0.000005825 0.000004864 -0.000012434 0.000000647 0.000085327 -0.000029735 0.000089304 -0.000012509 -0.000001789 0.000010045 -0.000002846 0.000009902 -0.000006434 0.000004732 -0.000001711 -0.000001767 -0.000004815 0.000002184 -0.000013436 -0.000003372 0.000013010 -0.000009755 -0.000004153 0.000003423 -0.000007185 -0.000002139 0.000003985 0.000000151 -0.000006980 -0.000002563 -0.000007293 0.000005910 0.000004617 -0.000010439 0.000006500 0.000008819 -0.000002097 0.000005606 0.000008091 0.000003711 -0.000001772 0.000000997 0.000004861 0.000016646 0.000005044 0.000009949 -0.000003110 -0.000002425 -0.000000249 -0.000003040 0.000000633 -0.000013396 0.000000928 -0.000008780 -0.000003826 -0.000008020 0.000001706 -0.000015005 -0.000004689 -0.000005909 0.000010065 0.000017191 0.000002909 0.000043556 0.000009351 0.000020282 0.000013879 0.000009315 0.000013317 -0.000013360 0.000001324 -0.000007465 -0.000015618 0.000012356 -0.000015588 0.000007637 -0.000000435 0.000007540 0.000007446 -0.000000913 0.000000073 0.000008677 0.000007491 0.000003499 0.000004753 348.22109999999975 AuxInfo=1/0/N:11,14,27,26,21,23,19,22,15,16,25,7,24,12,10,17,13,18,20,8,9,6,5,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:51OOOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s7;s8;s7;s8;s1s10;s9;s10;s13;s5s12;s3s15;s12;s4s16s18;s2;s17;s19;s6s22s23;s3s4;s5;s6;s7;s8;s11;s11;s11;s14;s14;s14;s15;s16;s19;s21;s21;s21;s22;s23;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000146597 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H24O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.22109999999975 0 1 AuxInfo=1/0/N:11,14,27,26,21,23,19,22,15,16,25,7,24,12,10,17,13,18,20,8,9,6,5,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:51OOOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s7;s8;s7;s8;s1s10;s9;s10;s13;s5s12;s3s15;s12;s4s16s18;s2;s17;s19;s6s22s23;s3s4;s5;s6;s7;s8;s11;s11;s11;s14;s14;s14;s15;s16;s19;s21;s21;s21;s22;s23;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1292.inp" -scrdir="/scratch/" chk=000146597-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146597 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 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 (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| 0.000237 0.000063 0.093499 0.023870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.593180e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2559.8958343100 318 744 318 99 99 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 51 51 51 1.00e+00 60 F C21H24O6 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 0 348.22109999999975 AuxInfo=1/0/N:11,14,27,26,21,23,19,22,15,16,25,7,24,12,10,17,13,18,20,8,9,6,5,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:51OOOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s7;s8;s7;s8;s1s10;s9;s10;s13;s5s12;s3s15;s12;s4s16s18;s2;s17;s19;s6s22s23;s3s4;s5;s6;s7;s8;s11;s11;s11;s14;s14;s14;s15;s16;s19;s21;s21;s21;s22;s23;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2169365 0.1377963 0.1016056 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= 22155 NPrTT= 113214 LenC2= 18712 LenP2D= 57368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.61D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 304 305 305 306 306 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1263.93116657695 -1264.03868011449 -0.107513537541 -1264.26388927482 -0.225209160331 -1264.27454406058 -0.010654785759 -1264.31353137524 -0.038987314665 -1264.31622617533 -0.002694800085 -1264.31637843053 -0.000152255200 -1264.31640424130 -0.000025810773 -1264.31640892429 -0.000004682987 -1264.31653896523 -0.000130040939 -1264.31654783585 -0.000008870622 -1264.31654687818 0.000000957669 -1264.31654804014 -0.000001161960 -1264.31654805993 -0.000000019791 -1264.31654806107 -0.000000001138 -1264.31654806121 -0.000000000136 -1264.31654806118 0.000000000022 -1264.31654806126 -0.000000000079 -1264.31654806 18 1.258333018167e+03 -8.073387575845e+03 2.990842175307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 402653184 MDV= 402444899 LenX= 402444899 LenY= 402343334 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652352 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= 720000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 4.70D+02 9.18D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.56D+02 2.30D+00. 156 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 1.07D+00 1.09D-01. 155 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.28D-03 3.46D-03. 108 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 1.45D-07 4.24D-05. 12 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 9.08D-12 4.82D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 3.86D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 746 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.861 -2.802 267.175 -3.714 -5.528 199.986 495.263 -12.620 447.433 -39.249 -16.306 378.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13500.200S 2017-07-20T21:33:55.000+02:00 -18.80066 -18.79761 -18.79000 -18.78967 -18.77614 -18.76275 -10.00832 -10.00203 -9.96235 -9.96148 -9.95901 -9.95301 -9.95183 -9.94914 -9.94886 -9.93064 -9.90476 -9.90402 -9.90267 -9.90142 -9.90125 -9.90100 -9.89986 -9.89865 -9.89799 -9.88737 -9.87265 -1.01535 -0.97205 -0.96616 -0.96425 -0.93240 -0.91490 -0.78186 -0.77239 -0.74094 -0.70719 -0.68469 -0.67980 -0.67664 -0.65702 -0.63695 -0.63297 -0.62583 -0.61316 -0.59163 -0.56170 -0.55331 -0.54806 -0.53933 -0.51827 -0.49891 -0.48299 -0.47470 -0.45861 -0.45076 -0.44801 -0.44418 -0.43311 -0.42052 -0.41455 -0.41206 -0.40845 -0.40382 -0.40056 -0.39303 -0.39044 -0.38708 -0.38296 -0.37840 -0.36243 -0.36130 -0.35776 -0.35445 -0.34828 -0.34453 -0.34168 -0.33340 -0.33045 -0.32314 -0.32033 -0.31202 -0.30670 -0.30554 -0.30197 -0.29651 -0.29129 -0.28748 -0.28227 -0.27818 -0.26892 -0.25423 -0.24784 -0.23059 -0.21449 -0.20206 -0.19888 -0.18086 -0.16136 -0.03281 -0.02546 -0.01738 -0.00547 0.03479 0.04175 0.04708 0.05825 0.06085 0.07048 0.08423 0.08676 0.09079 0.09347 0.10165 0.10483 0.10863 0.11333 0.11454 0.11917 0.13112 0.13485 0.13910 0.14212 0.14855 0.15326 0.15621 0.15846 0.16365 0.16726 0.16806 0.16955 0.17186 0.17224 0.17395 0.18266 0.18391 0.18575 0.18965 0.19571 0.19949 0.20029 0.20665 0.21105 0.21402 0.22520 0.22892 0.23125 0.23672 0.24045 0.24341 0.24955 0.25348 0.25499 0.26708 0.27238 0.27740 0.27965 0.28171 0.28756 0.29101 0.29402 0.29710 0.30245 0.30536 0.31116 0.31527 0.32210 0.32825 0.33344 0.34158 0.34366 0.34730 0.35351 0.35480 0.36160 0.36450 0.38141 0.38965 0.39006 0.39169 0.39612 0.40330 0.40786 0.41706 0.41794 0.42246 0.42852 0.43721 0.43845 0.44310 0.44660 0.45518 0.45743 0.46124 0.47366 0.47827 0.48955 0.49991 0.50040 0.51526 0.52740 0.53216 0.54237 0.56043 0.56467 0.57829 0.58998 0.59662 0.60590 0.61513 0.61881 0.62596 0.63192 0.64060 0.65171 0.67135 0.68971 0.71790 0.73547 0.74571 0.75872 0.76357 0.78113 0.78541 0.79060 0.79511 0.80181 0.81939 0.82694 0.82811 0.84106 0.84736 0.85562 0.86054 0.86811 0.88427 0.89442 0.90958 0.92412 0.94227 0.94511 0.95013 0.96138 0.97348 0.98562 0.99388 1.01002 1.02596 1.02875 1.04499 1.05075 1.05312 1.05519 1.06861 1.07308 1.07810 1.08373 1.08835 1.09477 1.09856 1.10442 1.11301 1.12482 1.12957 1.15035 1.15883 1.16634 1.17407 1.17608 1.21292 1.22070 1.22700 1.23638 1.25156 1.26577 1.29294 1.31652 1.35076 1.37365 1.37686 1.41375 1.44412 1.45959 1.49167 1.62793 1.73325 1.77295 1.78250 1.78940 1.84225 1.90668 22.29410 22.38346 22.46484 22.49277 22.51394 22.51724 22.54379 22.56891 22.57118 22.58769 22.60426 22.63475 22.64845 22.68405 22.69655 22.71980 22.72321 22.73833 22.76653 22.80429 22.81081 41.53611 41.55267 41.56117 41.57170 41.58602 41.62468 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 O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.279438 -0.281778 -0.273778 -0.271052 -0.275730 -0.270254 -0.157878 -0.310872 0.333355 0.349100 -0.770084 0.362772 0.150227 -0.792604 -0.493761 -0.529445 0.146870 0.166139 -0.358390 0.197316 -0.525439 -0.521999 -0.404736 0.325264 -0.202651 -0.536402 -0.536249 0.244621 0.315554 0.215861 0.242283 0.235952 0.237396 0.231153 0.236115 0.270187 0.269738 0.244291 0.211994 0.230568 0.236761 0.260925 0.240150 0.231816 0.231431 0.244507 0.221228 0.223341 0.220446 0.222089 0.243089 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 O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.279438 -0.281778 -0.273778 -0.271052 -0.275730 -0.270254 0.086743 0.004683 0.333355 0.349100 -0.075988 0.362772 0.150227 -0.087939 -0.223574 -0.259708 0.146870 0.166139 -0.114099 0.197316 0.153884 -0.261074 -0.164586 0.325264 0.260596 0.152674 0.149375 -0.00024 -6.92127790e-01 -2.76376592e-01 -1.16338681e-01 2.91860774e+02 -2.80238560e+00 2.67174598e+02 -3.71375271e+00 -5.52827781e+00 1.99985676e+02 -87.0462 -7.3985 -2.7424 -1.7307 -0.0437 3.1806 6.3110 20.6647 27.9103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -87.0405 20.5608 27.7827 32.3946 55.2345 76.8168 88.0209 101.4689 107.2450 132.6017 133.2996 145.3474 155.0202 174.2465 185.2015 191.1012 197.6318 206.7385 229.4338 238.0357 247.9596 261.3760 278.1886 280.9513 292.9595 306.2036 313.8479 327.2269 346.1484 363.4399 400.9880 406.5938 426.8225 447.7107 475.8436 483.4029 508.5747 523.9146 533.2677 564.9454 580.1740 600.3017 623.8203 645.8556 677.4507 682.1797 690.4269 700.1142 706.8096 734.2545 739.9777 773.9841 791.6104 803.0738 811.9239 844.6495 847.1966 848.9530 857.2320 871.2625 882.4808 888.7790 932.5997 945.5942 978.6005 990.5422 991.2936 1012.4570 1017.1462 1033.7931 1063.4805 1065.3750 1089.4652 1104.6734 1112.9607 1113.4201 1114.2840 1117.8632 1118.4778 1135.9301 1141.9379 1148.1091 1154.0354 1157.5712 1163.3790 1175.5610 1194.5225 1218.9592 1235.6658 1257.9617 1262.3608 1273.2399 1274.0317 1296.0307 1320.6212 1338.5360 1362.3838 1382.9673 1387.7758 1392.6824 1399.1862 1411.5839 1419.6658 1426.7237 1433.7209 1447.1492 1457.8273 1463.9470 1465.2951 1468.4405 1469.0786 1472.1249 1474.5604 1475.7674 1479.3957 1483.8502 1485.7770 1486.8514 1499.2603 1585.0820 1618.9904 1624.4925 1628.8743 2958.8692 2961.0012 2965.2697 2982.9537 2992.2685 3003.1983 3005.8246 3020.7814 3046.3214 3049.0369 3058.1592 3077.8019 3083.3313 3097.3129 3102.6140 3111.6859 3114.7928 3122.5838 3124.4184 3126.1800 3167.4006 3168.6208 3177.6780 3189.2971 2.3275 4.3848 4.4022 5.2654 4.4951 4.2831 3.4337 3.3257 2.9874 4.6827 2.2297 3.5686 3.3112 1.5997 2.4998 1.5656 2.5930 1.8804 4.2765 1.3744 1.4977 3.0140 1.5779 3.5794 4.0796 2.0451 3.0074 4.1246 7.0044 4.3249 4.7458 4.5546 3.5484 3.8205 4.3365 4.4874 4.4443 4.6554 5.3667 5.0035 4.6976 4.3267 3.6874 7.7634 8.3269 5.2496 6.3220 4.3885 5.6973 3.3737 4.2844 4.6563 1.9843 2.6528 3.0272 1.7210 9.4774 1.4956 3.5679 2.1193 1.7433 3.2847 1.6042 1.6665 5.5377 8.7540 3.1834 5.8803 3.4593 1.9158 1.4623 2.4847 2.1762 2.3607 1.3624 1.7842 1.2618 1.5738 1.0533 1.9580 1.5217 1.9526 1.8291 1.3830 3.2681 1.8352 1.4797 1.3295 2.1593 5.6982 2.0381 1.4742 6.8893 1.4327 1.5661 1.4103 1.3209 1.3016 1.3352 3.2369 5.0254 2.6661 6.8682 1.1339 1.1737 1.3595 1.0568 1.0732 1.0507 1.0710 2.3900 1.1431 1.0582 1.0595 1.0589 1.0499 1.0509 1.2719 2.4303 7.7380 6.7557 9.3772 9.0318 1.0328 1.0327 1.0326 1.0816 1.0359 1.0532 1.0359 1.0824 1.1039 1.1038 1.1015 1.1188 1.0989 1.1004 1.0993 1.1012 1.1000 1.0990 1.0997 1.0895 1.0937 1.0924 1.0907 1.0932 0.0104 0.0011 0.0020 0.0033 0.0081 0.0149 0.0157 0.0202 0.0202 0.0485 0.0233 0.0444 0.0469 0.0286 0.0505 0.0337 0.0597 0.0474 0.1326 0.0459 0.0543 0.1213 0.0719 0.1665 0.2063 0.1130 0.1745 0.2602 0.4945 0.3366 0.4496 0.4436 0.3809 0.4512 0.5785 0.6178 0.6773 0.7529 0.8992 0.9409 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6.1927 4.1927 9.7123 11.9046 1.4428 10.6357 0.9537 7.5682 0.5349 1.5190 1.7847 5.0672 0.4804 3.1084 1.2286 21.5021 5.0621 52.2909 31.0331 7.5858 48.1554 32.7671 27.6837 63.3034 13.6351 13.5766 62.4312 4.6899 8.9463 193.2724 33.6682 47.4132 43.9044 83.8794 74.7498 4.0474 63.9065 110.4242 31.0865 11.3007 41.5908 0.2833 13.4310 0.9872 152.4899 26.2741 34.1381 24.3879 14.2962 54.8395 127.8124 14.8510 1.5958 37.2540 68.1114 85.7010 5.7162 120.0364 14.4207 4.6405 4.0702 2.2210 37.1738 16.8803 32.0136 91.3496 20.0899 3.3664 6.3123 12.8245 13.0429 4.0164 5.1141 13.0752 2.6118 267.1169 102.3657 10.3872 18.7331 16.3039 6.0183 2.1481 27.1155 87.8778 55.3240 138.2311 17.4740 5.5944 72.7460 71.1508 77.4703 11.8608 29.8407 155.0742 12.8011 3.5267 43.8183 44.1259 44.9215 36.8888 37.3123 14.2520 30.0301 12.7764 19.4269 34.5327 20.1924 7.1365 10.9452 2.3424 3.1846 0.5561 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.01 0.00 0.00 -0.01 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