Gaussian 09 GINC-KIMIK2080 CBGUSER 000141804 EM64L-G09RevD.01 14-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 280.23479999999984 0 1 AuxInfo=1/0/N:19,20,17,18,7,8,23,21,22,15,16,13,10,14,12,11,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:51OCCC3C3C3CCC3C3C3CC3CC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2s4;s4;s2;s2;s3;s5;s10;s6;s6s11;s11;s9;s9;s12;s12;s14;s14;s15;s16;s21s22;s7;s7;s7;s8;s8;s8;s10;s12;s13;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16565.inp" -scrdir="/scratch/" chk=000141804.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 000141804 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 3 33 3 5 7 8 4 9 5 6 10 12 13 24 25 26 27 28 29 15 16 11 30 13 14 17 18 31 32 19 20 34 21 35 22 36 37 38 39 40 41 42 43 44 45 46 47 48 23 49 23 50 51 1.4463 0.9727 1.5652 1.4998 1.5131 1.5129 1.4998 1.5424 1.374 1.375 1.3749 1.4854 1.3972 1.0975 1.0961 1.0935 1.0965 1.0959 1.0965 1.3991 1.3993 1.3973 1.0839 1.4085 1.4925 1.5428 1.5427 1.0976 1.0873 1.5401 1.5401 1.0985 1.3949 1.0858 1.395 1.0863 1.0953 1.0954 1.0951 1.0957 1.0954 1.0954 1.0953 1.0955 1.0957 1.0956 1.0954 1.0952 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 3 3 3 3 5 5 7 1 1 1 2 2 4 3 3 5 2 2 4 4 4 12 2 2 2 24 24 25 2 2 2 27 27 28 3 3 15 5 5 11 10 10 13 6 6 6 17 17 18 6 6 11 11 11 11 19 19 20 9 9 21 9 9 22 12 12 12 37 37 38 12 12 12 40 40 41 14 14 14 43 43 44 14 14 14 46 46 47 15 15 23 16 16 23 21 21 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 33 5 7 8 7 8 8 2 4 9 4 9 9 5 6 6 4 10 10 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 15 16 16 11 30 30 13 14 14 17 18 31 18 31 31 11 32 32 19 20 34 20 34 34 21 35 35 22 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 49 49 23 50 50 22 51 51 105.8044 86.3495 116.0679 117.0364 112.2665 112.2841 110.7029 114.4704 113.6302 110.677 86.3413 118.3999 111.2753 93.6568 144.2503 122.0929 93.6524 144.256 122.0916 121.3715 117.2138 121.4146 110.9043 111.0879 114.061 106.7761 105.4728 108.1353 112.3863 110.7842 111.6381 107.2613 107.0291 107.4836 120.3089 120.2962 119.3949 117.2087 120.6669 122.1244 120.7008 119.7764 119.5227 112.6825 112.6854 108.9925 109.5773 106.3222 106.1746 120.6923 119.5622 119.7455 112.4369 112.442 108.789 109.859 106.4778 106.4779 120.2988 122.4851 117.2145 120.301 121.2599 118.4355 110.5026 111.767 110.9843 107.7779 107.8934 107.7592 110.7094 111.8437 110.547 107.8452 107.9246 107.8224 112.0179 110.4869 110.7907 107.6884 107.8224 107.8741 110.7899 110.4872 112.0235 107.8709 107.8235 107.6849 120.0092 120.0232 119.9674 119.9999 120.0178 119.982 119.9961 120.0047 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 33 33 33 5 5 5 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 1 1 2 2 9 9 1 1 2 2 4 4 3 3 6 6 3 3 5 5 2 2 4 4 4 4 4 13 13 13 4 4 12 12 3 3 16 16 3 3 15 15 5 5 30 30 10 10 14 14 10 10 10 13 13 13 6 6 6 18 18 18 31 31 31 6 6 6 17 17 17 31 31 31 11 11 11 20 20 20 34 34 34 11 11 11 19 19 19 34 34 34 9 9 35 35 9 9 36 36 15 15 49 49 16 16 50 50 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 11 11 11 11 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 2 4 9 1 4 9 1 4 9 1 4 9 4 10 4 10 4 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 6 5 6 5 6 15 16 15 16 15 16 2 10 2 10 12 13 12 13 11 30 11 30 17 18 31 17 18 31 11 32 11 32 21 35 21 35 22 36 22 36 13 14 13 14 6 32 6 32 19 20 34 19 20 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 23 49 23 49 23 50 23 50 22 51 22 51 21 51 21 51 159.3175 62.2761 -63.771 -114.3531 -0.0108 112.2462 132.6007 -113.057 -0.7999 -1.1477 113.1947 -134.5483 0.0118 -179.9994 116.7353 -63.2759 -117.7695 62.2193 176.5223 -64.8944 57.6214 79.4161 -162.0006 -39.4848 -46.9385 71.6449 -165.8394 -47.8416 72.131 -168.1154 49.7368 169.7093 -70.5371 176.0816 -63.9459 55.8077 115.1675 -64.8463 0.0118 179.998 -119.1025 60.8838 157.3487 -22.6381 -67.6291 112.384 29.996 -149.9909 -0.0123 179.9954 179.9972 0.0049 -0.1084 -179.9927 179.8754 -0.0089 -179.9823 0.0467 0.0045 -179.9665 -117.5762 117.7902 0.1978 62.3031 -62.3305 -179.9229 0.0036 179.9569 -179.8806 0.0727 -179.9928 0.476 -0.0059 -179.537 -179.9989 -0.7003 0.0141 179.3128 -0.0096 -179.9106 179.9609 0.0599 0.0057 -179.9476 179.9069 -0.0463 -117.6931 117.6827 -0.0068 62.4047 -62.2195 -179.909 174.5723 -65.4067 54.919 -59.1082 60.9128 -178.7614 55.2361 175.2571 -64.4171 -55.3677 64.9307 -174.911 178.3145 -61.3872 58.7712 63.8753 -175.8264 -55.668 -65.4126 174.5238 55.0302 60.6216 -59.4419 -178.9355 175.5403 55.4768 -64.0168 -55.0012 -174.4905 65.4464 178.9674 59.4781 -60.585 64.0488 -55.4406 -175.5037 -0.0083 -179.9012 179.547 -0.346 -0.0081 179.8252 -179.3264 0.507 0.0144 -179.932 179.9074 -0.0389 -0.0062 179.9401 -179.8395 0.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 306 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= 18915 NPrTT= 94962 LenC2= 17042 LenP2D= 53499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.92D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00214 0.00232 0.00236 0.00239 0.00245 0.00382 0.00554 0.00672 0.00864 0.00911 0.01358 0.01461 0.01598 0.01625 0.01792 0.02047 0.02086 0.02112 0.02134 0.02148 0.02156 0.02156 0.02171 0.02186 0.02241 0.02279 0.02297 0.03354 0.03737 0.03783 0.04738 0.04828 0.04831 0.05363 0.05415 0.05417 0.05423 0.05471 0.05474 0.05477 0.05493 0.05544 0.05680 0.05703 0.05785 0.05802 0.05821 0.05880 0.07025 0.07821 0.08857 0.10653 0.12020 0.15039 0.15762 0.15850 0.15969 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16011 0.16021 0.16038 0.16048 0.16078 0.16189 0.16309 0.16471 0.16936 0.18368 0.18461 0.19671 0.21991 0.22014 0.22615 0.23496 0.23670 0.23762 0.24689 0.24824 0.25057 0.26948 0.28179 0.28266 0.28380 0.28514 0.28645 0.29593 0.30894 0.31104 0.33094 0.33409 0.33860 0.33933 0.33974 0.34071 0.34112 0.34125 0.34153 0.34164 0.34167 0.34176 0.34186 0.34190 0.34193 0.34202 0.34207 0.34212 0.34225 0.34256 0.34307 0.34452 0.34715 0.35147 0.35252 0.35268 0.35276 0.35351 0.35433 0.35610 0.38444 0.40465 0.42106 0.42207 0.43453 0.44891 0.45488 0.45855 0.46130 0.46444 0.47409 0.48943 0.50737 0.52859 RFO step: Lambda=-2.59344589D-08. 1 2 0.00078686 0.00000032 0.00000028 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.79462 1.87467 3.11046 2.92032 2.91225 2.91188 2.91309 2.88021 2.66172 2.66161 2.64807 2.89150 2.69072 2.09057 2.08962 2.08587 2.08057 2.08822 2.09213 2.67963 2.68532 2.69475 2.07209 2.69249 2.89850 2.92831 2.93749 2.09577 2.07436 2.93336 2.93359 2.09563 2.67042 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0.00061 0.00058 0.00054 0.00059 0.00056 0.00044 0.00048 0.00045 0.00006 -0.00071 0.00005 -0.00071 0.00014 -0.00063 0.00075 0.00038 0.00076 0.00039 0.00069 0.00031 -0.00006 -0.00055 0.00050 0.00000 0.00087 0.00082 -0.00004 -0.00009 -0.00073 -0.00071 0.00009 0.00011 -0.00125 -0.00117 -0.00115 -0.00119 -0.00112 -0.00109 0.00009 0.00005 0.00004 0.00000 -0.00012 -0.00023 0.00025 0.00014 0.00010 0.00013 -0.00026 -0.00024 -0.00009 -0.00015 -0.00011 -0.00017 0.00000 0.00004 0.00006 0.00009 0.00058 0.00060 0.00055 0.00052 0.00054 0.00049 -0.00019 -0.00026 -0.00018 -0.00019 -0.00025 -0.00018 -0.00029 -0.00036 -0.00029 0.00014 0.00015 0.00013 0.00007 0.00008 0.00006 0.00015 0.00015 0.00014 -0.00011 -0.00012 -0.00012 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 0.00011 0.00013 0.00014 0.00015 0.00017 0.00018 0.00017 0.00019 0.00020 -0.00006 -0.00004 0.00005 0.00007 0.00008 0.00012 0.00006 0.00009 -0.00012 0.00001 -0.00014 -0.00001 0.00011 -0.00001 0.00007 -0.00005 2.79454 1.87467 3.11058 2.92042 2.91217 2.91179 2.91310 2.88029 2.66167 2.66170 2.64810 2.89143 2.69070 2.09060 2.08964 2.08588 2.08057 2.08824 2.09215 2.67963 2.68532 2.69471 2.07210 2.69255 2.89844 2.92834 2.93755 2.09579 2.07435 2.93340 2.93361 2.09565 2.67046 2.07142 2.66771 2.06992 2.08948 2.08950 2.08860 2.08838 2.09001 2.09053 2.08997 2.09036 2.08787 2.08797 2.09028 2.08992 2.67124 2.07128 2.67403 2.07149 2.07092 1.88300 1.48677 2.01274 1.98404 2.00551 1.99915 1.93891 1.89884 1.99727 1.91942 1.50075 2.04551 2.06706 1.64238 2.49382 2.14654 1.65323 2.49651 2.13334 2.14097 2.00002 2.14149 1.91494 1.93635 1.95416 1.88507 1.88756 1.88370 1.94379 1.93160 1.91418 1.88138 1.90164 1.89004 2.12637 2.08536 2.07124 2.03751 2.14835 2.09730 2.09546 2.09090 2.09681 1.97075 1.92794 1.87403 1.93495 1.87310 1.87889 2.15334 2.06942 2.06043 1.95292 1.95098 1.87375 1.93348 1.87388 1.87437 2.10660 2.08231 2.09426 2.10616 2.07533 2.10169 1.92715 1.94444 1.94218 1.87733 1.88805 1.88230 1.94006 1.93177 1.93290 1.87894 1.89354 1.88471 1.93956 1.92986 1.94003 1.88064 1.88094 1.89069 1.94033 1.92996 1.93824 1.89077 1.88125 1.88121 2.09862 2.09065 2.09391 2.09839 2.09120 2.09360 2.08535 2.09885 2.09899 3.10578 1.46148 -0.91544 -2.00396 -0.00614 2.08895 2.26647 -2.01890 0.07619 -0.00167 1.99615 -2.19195 0.00672 3.13111 2.02658 -1.13221 -1.98059 1.14380 2.94178 -1.25989 0.84582 1.25337 -2.94830 -0.84259 -1.05156 1.02995 3.13566 -0.83265 1.25992 -2.93905 0.83780 2.93037 -1.26860 -3.13722 -1.04465 1.03957 1.90629 -1.20033 0.00673 -3.09990 -2.06824 1.10832 2.50392 -0.66054 -1.59926 1.51947 0.16146 -3.00299 -0.00717 -3.13653 3.10927 -0.02010 0.00997 3.11223 -3.09004 0.01223 -3.10997 0.02433 0.01135 -3.13753 -2.29603 1.80930 -0.23486 0.88806 -1.28979 2.94922 0.00279 -3.14084 3.10504 -0.03859 3.12066 -0.01630 0.00175 -3.13521 -3.12135 0.02258 -0.00190 -3.14115 0.00330 3.14020 -3.13123 0.00567 -0.01058 3.13304 3.13573 -0.00384 -2.04989 2.05312 0.00186 1.08700 -1.09317 3.13875 3.08544 -1.11281 0.98850 -1.02371 1.06122 -3.12065 1.02373 3.10866 -1.07321 -0.96535 1.12181 -3.07166 3.11970 -1.07632 1.01340 1.07581 -3.12022 -1.03050 -1.11143 3.08405 0.98340 1.07841 -1.00929 -3.10995 3.12008 1.03238 -1.06827 -0.98904 -3.09005 1.10551 3.10322 1.00221 -1.08542 1.06185 -1.03916 -3.12679 -0.00030 3.13957 3.13663 -0.00668 0.00059 3.14125 3.13981 -0.00271 -0.00104 3.13988 -3.14091 0.00002 0.00089 -3.14003 -3.13977 0.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.003326 0.000787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.465526e-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 1 1 2 2 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 3 33 3 5 7 8 4 9 5 6 10 12 13 24 25 26 27 28 29 15 16 11 30 13 14 17 18 31 32 19 20 34 21 35 22 36 37 38 39 40 41 42 43 44 45 46 47 48 23 49 23 50 51 1.4788 0.992 1.646 1.5454 1.5411 1.5409 1.5415 1.5241 1.4085 1.4085 1.4013 1.5301 1.4239 1.1063 1.1058 1.1038 1.101 1.105 1.1071 1.418 1.421 1.426 1.0965 1.4248 1.5338 1.5496 1.5545 1.109 1.0977 1.5523 1.5524 1.109 1.4131 1.0961 1.4117 1.0954 1.1057 1.1057 1.1052 1.1051 1.106 1.1063 1.106 1.1062 1.1049 1.1049 1.1061 1.1059 1.4136 1.0961 1.415 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 3 3 3 3 5 5 7 1 1 1 2 2 4 3 3 5 2 2 4 4 4 12 2 2 2 24 24 25 2 2 2 27 27 28 3 3 15 5 5 11 10 10 13 6 6 6 17 17 18 6 6 11 11 11 11 19 19 20 9 9 21 9 9 22 12 12 12 37 37 38 12 12 12 40 40 41 14 14 14 43 43 44 14 14 14 46 46 47 15 15 23 16 16 23 21 21 22 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 33 5 7 8 7 8 8 2 4 9 4 9 9 5 6 6 4 10 10 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 15 16 16 11 30 30 13 14 14 17 18 31 18 31 31 11 32 32 19 20 34 20 34 34 21 35 35 22 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 49 49 23 50 50 22 51 51 107.8851 85.1888 115.3205 113.6763 114.9179 114.5383 111.0866 108.7953 114.4338 109.9707 85.987 117.2029 118.4367 94.0997 142.8849 122.9892 94.722 143.0429 122.2285 122.6708 114.5944 122.6946 109.7191 110.9383 111.9609 108.0106 108.155 107.929 111.37 110.6688 109.6717 107.7956 108.9586 108.2961 121.8322 119.4807 118.6749 116.7417 123.0936 120.1634 120.062 119.7965 120.141 112.9091 110.462 107.373 110.8715 107.3197 107.6547 123.3751 118.5694 118.0555 111.8973 111.7777 107.3574 110.7819 107.3656 107.3936 120.6985 119.3029 119.998 120.6734 118.9088 120.4177 110.4222 111.4084 111.2756 107.5634 108.1768 107.846 111.1538 110.6828 110.7505 107.6566 108.4915 107.9845 111.1292 110.5736 111.1556 107.7511 107.7699 108.3283 111.1721 110.5809 111.0509 108.3328 107.7879 107.7856 120.2418 119.7883 119.9698 120.2281 119.817 119.9549 119.4833 120.2526 120.2641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 33 33 33 5 5 5 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 1 1 2 2 9 9 1 1 2 2 4 4 3 3 6 6 3 3 5 5 2 2 4 4 4 4 4 13 13 13 4 4 12 12 3 3 16 16 3 3 15 15 5 5 30 30 10 10 14 14 10 10 10 13 13 13 6 6 6 18 18 18 31 31 31 6 6 6 17 17 17 31 31 31 11 11 11 20 20 20 34 34 34 11 11 11 19 19 19 34 34 34 9 9 35 35 9 9 36 36 15 15 49 49 16 16 50 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 11 11 11 11 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 2 4 9 1 4 9 1 4 9 1 4 9 4 10 4 10 4 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 6 5 6 5 6 15 16 15 16 15 16 2 10 2 10 12 13 12 13 11 30 11 30 17 18 31 17 18 31 11 32 11 32 21 35 21 35 22 36 22 36 13 14 13 14 6 32 6 32 19 20 34 19 20 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 23 49 23 49 23 50 23 50 22 51 22 51 21 51 21 178.0494 83.8385 -52.3476 -114.8139 -0.3488 119.695 129.8503 -115.6846 4.3593 -0.095 114.3701 -125.586 0.3822 179.3563 116.1131 -64.9127 -113.4822 65.4919 168.6228 -72.114 48.5285 71.8755 -168.8613 -48.2188 -60.1861 59.0771 179.7196 -47.7395 72.1531 -168.4285 47.9712 167.8638 -72.7178 -179.7741 -59.8815 59.5368 109.2194 -68.7331 0.3824 -177.5702 -118.5093 63.5382 143.4208 -37.8678 -91.6744 87.0369 9.2117 -172.077 -0.4077 -179.6786 178.1195 -1.1514 0.5214 178.2707 -177.0436 0.7057 -178.1461 1.435 0.6453 -179.7736 -131.4812 103.7327 -13.3911 50.9506 -73.8354 169.0408 0.1546 -179.9599 177.9033 -2.2112 178.8076 -0.9206 0.0862 -179.642 -178.8464 1.2864 -0.0942 -179.9614 0.1941 179.9285 -179.4 0.3343 -0.606 179.508 179.6606 -0.2254 -117.4836 117.6005 0.075 62.2505 -62.6654 179.8091 176.7935 -63.7446 56.6476 -58.6437 60.8182 -178.7897 58.6721 178.1341 -61.4738 -55.3184 64.2665 -176.0006 178.7418 -61.6733 58.0597 61.6312 -178.7839 -59.051 -63.6742 176.7102 56.3516 61.7917 -57.8239 -178.1825 178.7721 59.1565 -61.2022 -56.6741 -177.0543 63.333 177.7928 57.4126 -62.2001 60.8296 -59.5506 -179.1633 -0.0134 179.8868 179.7129 -0.3869 0.0294 179.9739 179.8946 -0.1609 -0.0528 179.9018 -179.9528 0.0018 0.0448 -179.9097 -179.8995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.05754 -0.42933 -1.09798 -0.84106 -0.81729 2.15862 0.18144 -0.11046 0.22763 1.45086 1.24215 0.42926 0.79321 0.48609 -1.57407 -0.14373 -0.16504 -0.08852 0.04558 -0.09942 0.05282 -0.01319 0.03949 -0.06862 -0.00077 0.00113 0.01302 -0.03694 -0.02716 -0.01717 0.00244 -0.01851 0.01013 -0.07531 0.03277 -0.02412 -0.01328 -0.02343 0.00424 -0.01067 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 -0.5817 -1.3560 -1.0156 1.7913 -131.0861 -135.9039 -139.1734 -3.6390 1.4499 -3.6098 4.3017 -0.5161 -3.7856 -3.6390 1.4499 -3.6098 53.1834 22.4750 -7.7793 1.4673 -8.1418 -7.1901 21.1868 -13.1650 -2.5608 6.0358 -5907.5371 -2536.9811 -1399.8587 -132.4590 34.0316 -36.6400 -9.1522 -45.8472 9.7634 -1471.7602 -1271.1822 -672.2739 29.5786 -13.8030 -67.3035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:19,20,17,18,7,8,23,21,22,15,16,13,10,14,12,11,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:51OCCC3C3C3CCC3C3C3CC3CC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2s4;s4;s2;s2;s3;s5;s10;s6;s6s11;s11;s9;s9;s12;s12;s14;s14;s15;s16;s21s22;s7;s7;s7;s8;s8;s8;s10;s12;s13;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3877160 0.1758582 0.1536350 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= 278 278 279 279 279 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 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= 18915 NPrTT= 94962 LenC2= 16877 LenP2D= 52629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.43D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -928.520610043521 -928.700586673450 -0.179976629929 -929.031120087623 -0.330533414174 -929.035692254314 -0.004572166691 -929.043516460643 -0.007824206329 -929.044270284019 -0.000753823376 -929.044320466058 -0.000050182039 -929.044326406548 -0.000005940490 -929.044534104686 -0.000207698138 -929.044540562287 -0.000006457601 -929.044538903132 0.000001659155 -929.044540908270 -0.000002005138 -929.044540956131 -0.000000047861 -929.044540956421 -0.000000000290 -929.044540956494 -0.000000000073 -929.044540956527 -0.000000000033 -929.044540957 16 9.257216956441e+02 -6.156888687954e+03 2.303260913373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28842699e-01 -5.33503004e-01 -3.99565928e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004135037 0.021689963 0.007293891 -0.005340810 0.028088023 -0.008269201 0.023298025 -0.032908415 -0.005739833 -0.009030216 -0.005568875 0.004602216 -0.010388802 0.005328719 -0.003812430 0.001905616 -0.018111469 0.005166494 0.009516095 0.010550406 -0.010654171 0.005516725 0.006785100 0.015150947 -0.011385363 0.015718129 0.013246984 -0.001199622 0.018075808 -0.005896987 -0.006988078 -0.007359835 -0.000830364 0.004931200 -0.023687112 0.007719090 -0.003792154 0.004395126 -0.002498717 -0.018277577 -0.001684075 -0.005514344 -0.002901745 -0.003524898 -0.009971811 0.005686329 0.003401008 0.007634033 0.001749502 0.001328643 -0.001671055 0.000730325 0.002485716 0.001839520 -0.000632831 0.002476050 0.002094387 0.001170044 0.001298387 -0.002889162 -0.001355932 -0.003151419 -0.007161794 0.008763057 -0.001650476 0.002057332 0.011180656 -0.006453371 -0.007065232 -0.004319366 0.005326032 0.001089021 0.006950605 0.000942338 -0.000096960 0.001499613 -0.006346370 -0.002262191 -0.000413917 -0.003572514 0.003480617 0.005797247 0.003296246 0.002617738 -0.003232018 0.002945362 -0.005482039 -0.007561950 0.005764835 -0.003917212 0.007623733 0.002606847 0.000498503 -0.003659120 -0.004362983 -0.000147898 0.001665637 -0.014610934 0.008786957 0.000371473 0.006777051 -0.001548619 -0.007937171 0.001672168 0.002195611 -0.003349071 0.003693111 0.005690011 0.002868241 -0.005581849 0.002482690 -0.006647975 -0.001129009 -0.001363611 0.003344359 0.001882203 -0.005175387 -0.001184069 0.004223554 0.005127037 -0.006144329 -0.001267705 -0.001861519 0.002822798 -0.005856537 0.002129138 0.001417374 -0.006325375 0.001791293 -0.006473567 0.000352985 -0.002444278 0.000556302 0.003266523 0.005436823 0.004079966 0.000749535 -0.004983955 -0.006579391 0.000421584 -0.002168423 0.001291185 -0.006285541 0.002397701 -0.001540772 -0.002505427 -0.006042688 0.006313616 -0.000354246 0.002609471 0.005151089 -0.003243019 -0.003667627 0.032908415 0.007529134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -929.069262223510 -929.069283003942 -0.000020780431 -929.069282678979 0.000000324963 -929.069283143843 -0.000000464864 -929.069283148821 -0.000000004978 -929.069283150852 -0.000000002031 -929.069283151111 -0.000000000259 -929.069283151092 0.000000000019 -929.069283151092 0.000000000000 -929.069283151 9 9.240777077965e+02 -6.066130843610e+03 2.258966609731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757333 -9.961368 -9.916369 -9.912639 -9.907878 -9.907600 -9.906690 -9.906492 -9.906251 -9.906207 -9.904478 -9.903372 -9.902538 -9.895213 -9.894443 -9.893223 -9.890417 -9.883436 -9.882505 -9.880772 -9.880396 -9.875300 -9.869423 -0.926361 -0.797566 -0.774234 -0.748836 -0.730932 -0.697581 -0.683755 -0.673442 -0.659814 -0.650758 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0.274446 0.277420 0.283563 0.287986 0.290611 0.300852 0.305494 0.311526 0.321490 0.330830 0.334746 0.340076 0.342602 0.345730 0.349109 0.350315 0.351027 0.357073 0.361012 0.368778 0.375736 0.378097 0.378436 0.389771 0.398258 0.398463 0.408344 0.413608 0.419438 0.421297 0.427426 0.430681 0.431757 0.440173 0.442069 0.447218 0.453191 0.464499 0.482674 0.491534 0.492274 0.499013 0.501466 0.516168 0.525133 0.527385 0.544138 0.548710 0.558481 0.563030 0.585303 0.594243 0.601821 0.610450 0.614472 0.623310 0.633911 0.638621 0.645648 0.650024 0.670971 0.677747 0.693584 0.696690 0.709071 0.724173 0.730000 0.754659 0.769401 0.801808 0.831868 0.850132 0.864446 0.879922 0.897153 0.908952 0.916007 0.930684 0.934739 0.951524 0.957374 0.961278 0.967878 0.975022 0.989024 1.012522 1.026402 1.041872 1.043894 1.050345 1.070777 1.081774 1.085276 1.095065 1.103473 1.106156 1.117501 1.124351 1.129435 1.133989 1.139469 1.141986 1.148453 1.155016 1.173761 1.185520 1.192036 1.202015 1.226848 1.239405 1.247237 1.259855 1.277757 1.285091 1.308363 1.318929 1.342234 1.361996 1.376589 1.410603 1.419563 1.487042 1.525332 1.534906 1.796255 22.320995 22.427658 22.541089 22.555744 22.560773 22.574646 22.593585 22.627188 22.629820 22.633176 22.647653 22.660259 22.675029 22.687341 22.692506 22.695235 22.727997 22.739441 22.763007 22.789667 22.800991 22.875585 41.577480 29.117248 15.958284 15.958525 15.953731 15.953533 15.958262 15.955521 15.955457 15.956409 15.955385 15.958506 15.954059 15.954388 15.953192 15.951970 15.952930 15.950114 15.956950 15.956886 15.957083 15.957113 15.955869 15.956113 2.484105 1.514076 1.494128 1.437951 1.389254 1.423114 1.573989 1.603342 1.529638 1.558902 1.348045 1.348633 1.358901 1.593374 1.444440 1.447307 1.457964 1.443638 1.555612 1.333156 1.150345 1.557983 1.260854 1.151236 1.335316 1.160301 1.337171 1.102627 1.208066 1.039716 1.114557 1.063501 1.171039 1.075104 1.109214 1.124324 1.160951 1.194105 1.197149 1.057058 1.140904 0.988087 1.169718 1.279395 1.238157 1.388488 1.313375 1.312978 1.233270 1.242749 1.238140 1.274983 1.223660 1.533724 1.602043 1.597042 1.573916 1.270043 1.419113 1.382963 1.568391 1.476820 1.368916 1.495748 1.499301 1.301891 1.090526 1.566275 1.114122 1.461735 1.356098 1.154962 1.259122 0.990203 1.277302 1.113724 1.437546 1.134507 1.211610 1.153792 1.165612 1.157120 1.120026 1.203274 1.138269 1.291156 1.133233 1.151527 1.087362 1.001247 1.523248 1.443220 1.253458 1.007746 1.358026 1.317203 1.281360 1.038576 1.106630 1.138425 1.327352 1.172372 1.254605 1.349264 1.281410 1.299218 1.305434 1.382916 1.246666 1.191985 1.451918 1.378256 1.272297 1.432532 1.395583 1.345926 1.449932 1.486101 1.390370 1.455161 1.680863 1.364765 1.685160 1.209105 1.466971 1.686880 1.277399 1.432395 1.127131 1.512795 1.504210 1.955451 1.844396 1.556693 1.641022 1.696876 1.708648 1.931181 2.032220 2.004517 2.330297 2.363609 2.148300 2.232540 2.180715 2.108634 1.916294 2.221815 2.216243 2.021169 2.181919 2.255249 2.075501 2.349407 2.132063 2.191408 2.312750 1.951313 1.920172 1.888677 1.941203 1.879533 1.811738 1.886373 1.965732 2.189045 2.429824 2.049337 2.526451 2.384361 2.106276 1.912686 2.569246 2.168836 2.001945 2.272639 2.327420 2.397270 2.332951 2.327793 2.414463 2.297719 2.180531 2.581726 2.525572 2.481080 2.757266 2.897527 2.549452 2.784884 2.928846 2.938849 2.955727 2.963799 2.902473 3.076150 2.866582 2.933563 3.065725 2.688098 2.903035 2.867086 2.921929 2.806712 2.859362 2.886142 2.659744 2.707746 2.585218 2.710194 2.780409 2.824895 2.615819 2.704919 2.622467 2.676540 2.645859 2.652809 2.687534 2.698617 2.643606 2.703896 2.623131 2.836474 2.797844 2.626666 2.793305 2.928870 2.820807 2.789290 2.899094 3.156556 2.979377 2.989172 2.935183 2.899814 3.369348 3.220940 3.065133 5.211498 57.411030 57.409923 57.414669 57.408603 57.407871 57.407867 57.402530 57.407592 57.397313 57.398648 57.404846 57.398882 57.396226 57.382856 57.390315 57.394469 57.399813 57.406204 57.398291 57.381768 57.398927 57.390123 105.843575 9.240777077965D+02 PT11176.600S 2017-07-14T17:30:34.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.13230 0.85942 0.94165 0.92659 1.34273 1.08900 1.02599 0.51818 0.29114 0.29937 1.17428 0.81371 0.73092 0.49001 0.85517 0.86941 0.88816 0.06003 -0.03122 -0.03956 1.17440 0.81349 0.73162 0.64978 0.89475 0.90451 0.73910 0.03575 0.14831 0.00239 1.17424 0.81348 0.75252 0.37808 0.89760 0.93703 0.82417 0.04532 0.04607 0.26352 1.17431 0.81360 0.75858 0.36514 0.91899 0.92334 0.78844 -0.08770 -0.09982 0.16829 1.17430 0.81359 0.75596 0.39232 0.92079 0.92228 0.78838 -0.23240 -0.22566 0.12472 1.17419 0.81417 0.72470 0.71055 0.92172 0.92183 0.89167 0.22246 0.20840 0.17156 1.17420 0.81422 0.72699 0.69235 0.93009 0.88955 0.91267 0.24216 0.17990 0.18656 1.17437 0.81379 0.75168 0.41319 0.90846 0.79769 0.89463 -0.16678 0.11605 -0.12629 1.17427 0.81387 0.74391 0.57603 0.92222 0.92896 0.81465 0.25797 0.27662 0.26007 1.17435 0.81385 0.75823 0.36485 0.90697 0.92045 0.78019 -0.15502 -0.38864 0.13809 1.17424 0.81400 0.72043 0.62198 0.90986 0.87735 0.86509 0.17874 0.07347 0.04772 1.17426 0.81377 0.74352 0.59333 0.91928 0.92584 0.81176 0.20381 0.25748 0.24874 1.17425 0.81402 0.72114 0.61786 0.87333 0.91390 0.86414 0.08577 0.18018 0.05573 1.17433 0.81393 0.75298 0.53772 0.94175 0.80238 0.89847 0.18440 0.18362 0.10904 1.17434 0.81398 0.74980 0.54665 0.91253 0.80231 0.92340 0.06977 0.21903 0.25096 1.17424 0.81425 0.72678 0.69583 0.92599 0.89063 0.89934 0.22180 0.18979 0.18688 1.17424 0.81426 0.72703 0.68891 0.91125 0.91746 0.88580 0.19829 0.22856 0.17265 1.17424 0.81428 0.72786 0.68439 0.89647 0.92148 0.89705 0.18613 0.23039 0.17787 1.17424 0.81428 0.72792 0.68386 0.92455 0.90145 0.88883 0.23035 0.19010 0.17518 1.17437 0.81407 0.75394 0.52032 0.91719 0.80067 0.91121 -0.03111 0.21855 0.18794 1.17438 0.81409 0.75448 0.51993 0.93475 0.79578 0.89542 0.15360 0.17777 0.01191 1.17438 0.81411 0.75498 0.52704 0.92532 0.80217 0.89848 0.07967 0.21333 0.06382 0.51415 0.27554 0.51331 0.25595 0.51741 0.23797 0.51265 0.23703 0.51381 0.26131 0.51386 0.28206 0.52207 0.21281 0.52505 0.26819 0.52145 0.23063 0.49735 0.16263 0.52314 0.25984 0.52024 0.20873 0.51758 0.20165 0.51562 0.26629 0.51561 0.27209 0.51580 0.24153 0.51494 0.25825 0.51559 0.26830 0.51556 0.26494 0.51596 0.27046 0.51549 0.26889 0.51474 0.25527 0.51497 0.25752 0.51549 0.26799 0.51603 0.26990 0.52137 0.24459 0.52107 0.24808 0.52094 0.24701 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.426374 0.189079 -0.094103 -0.132031 0.276834 0.565731 -0.761243 -0.748677 0.423224 -0.768575 0.686672 -0.282879 -0.691808 -0.300322 -0.398603 -0.462763 -0.725514 -0.718452 -0.710163 -0.710770 -0.267150 -0.232090 -0.253291 0.210304 0.230740 0.244626 0.250313 0.224876 0.204080 0.265115 0.206760 0.247914 0.340023 0.217020 0.271027 0.280767 0.218098 0.212300 0.242668 0.226807 0.216111 0.219497 0.213578 0.215613 0.229993 0.227506 0.216524 0.214069 0.234035 0.230854 0.232049 0.00000 -9.90760 -9.90669 -9.90649 -9.90625 -9.90621 -9.90448 -9.90337 -9.90254 -9.89521 -9.89444 -9.89322 -9.89042 -9.88344 -9.88250 -9.88077 -9.88040 -9.87530 -9.86942 -0.92636 -0.79757 -0.77423 -0.74884 -0.73093 -0.69758 -0.68375 -0.67344 -0.65981 -0.65076 -0.61286 -0.61018 -0.60533 -0.59905 -0.56618 -0.54966 -0.54194 -0.52431 -0.51169 -0.49057 -0.47002 -0.45538 -0.44725 -0.42725 -0.42426 -0.40682 -0.39690 -0.39321 -0.38928 -0.38608 -0.38077 -0.37538 -0.37204 -0.36653 -0.36231 -0.35723 -0.35057 -0.34028 -0.33636 -0.33452 -0.33178 -0.32955 -0.32209 -0.31280 -0.30963 -0.30759 -0.30310 -0.29768 -0.29733 -0.29159 -0.28940 -0.28197 -0.28042 -0.27137 -0.25778 -0.25158 -0.22892 -0.22513 -0.21227 -0.20902 -0.20027 -0.04394 -0.03914 -0.03083 -0.02665 0.04250 0.07691 0.08330 0.08832 0.09288 0.09427 0.10045 0.10646 0.11045 0.11594 0.12087 0.12431 0.12474 0.13232 0.13237 0.13481 0.13674 0.13971 0.14437 0.14974 0.15322 0.15449 0.15984 0.16391 0.16616 0.17452 0.17526 0.17919 0.18377 0.18833 0.19147 0.19263 0.19396 0.19742 0.20157 0.20362 0.20946 0.21365 0.21569 0.21820 0.22173 0.22649 0.22761 0.23445 0.24109 0.24631 0.25027 0.25405 0.26387 0.26687 0.27445 0.27742 0.28356 0.28799 0.29061 0.30085 0.30549 0.31153 0.32149 0.33083 0.33475 0.34008 0.34260 0.34573 0.34911 0.35031 0.35103 0.35707 0.36101 0.36878 0.37574 0.37810 0.37844 0.38977 0.39826 0.39846 0.40834 0.41361 0.41944 0.42130 0.42743 0.43068 0.43176 0.44017 0.44207 0.44722 0.45319 0.46450 0.48267 0.49153 0.49227 0.49901 0.50147 0.51617 0.52513 0.52739 0.54414 0.54871 0.55848 0.56303 0.58530 0.59424 0.60182 0.61045 0.61447 0.62331 0.63391 0.63862 0.64565 0.65002 0.67097 0.67775 0.69358 0.69669 0.70907 0.72417 0.73000 0.75466 0.76940 0.80181 0.83187 0.85013 0.86445 0.87992 0.89715 0.90895 0.91601 0.93068 0.93474 0.95152 0.95737 0.96128 0.96788 0.97502 0.98902 1.01252 1.02640 1.04187 1.04389 1.05035 1.07078 1.08177 1.08528 1.09506 1.10347 1.10616 1.11750 1.12435 1.12944 1.13399 1.13947 1.14199 1.14845 1.15502 1.17376 1.18552 1.19204 1.20201 1.22685 1.23940 1.24724 1.25986 1.27776 1.28509 1.30836 1.31893 1.34223 1.36200 1.37659 1.41060 1.41956 1.48704 1.52533 1.53491 1.79625 22.32100 22.42766 22.54109 22.55574 22.56077 22.57465 22.59359 22.62719 22.62982 22.63318 22.64765 22.66026 22.67503 22.68734 22.69251 22.69524 22.72800 22.73944 22.76301 22.78967 22.80099 22.87559 41.57748 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 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.13237 0.85937 0.94459 0.93500 1.31007 1.10444 1.01706 0.49807 0.32956 0.31412 1.17445 0.81375 0.72756 0.54396 0.82704 0.84026 0.87263 0.07692 -0.00598 -0.00445 1.17452 0.81350 0.72764 0.71322 0.88626 0.88525 0.71677 0.00147 0.15890 0.00230 1.17435 0.81359 0.74904 0.46039 0.87846 0.92025 0.80485 0.02242 -0.00253 0.22532 1.17442 0.81369 0.75684 0.42637 0.90349 0.90355 0.77414 -0.08459 -0.10133 0.17159 1.17440 0.81366 0.75265 0.45294 0.90387 0.90370 0.77388 -0.21060 -0.18780 0.14449 1.17424 0.81422 0.72364 0.71938 0.91106 0.91305 0.88620 0.20227 0.21386 0.17912 1.17425 0.81425 0.72690 0.69808 0.92387 0.88622 0.89892 0.23646 0.18181 0.17632 1.17440 0.81380 0.75112 0.44660 0.90577 0.81682 0.86381 -0.16702 0.04390 -0.01193 1.17434 0.81392 0.74441 0.60105 0.90924 0.91971 0.79924 0.23787 0.25503 0.26656 1.17443 0.81391 0.75613 0.40783 0.89197 0.90727 0.76830 -0.14009 -0.35908 0.15413 1.17431 0.81404 0.71883 0.63140 0.91121 0.85692 0.85396 0.19663 0.06875 0.02809 1.17432 0.81382 0.74213 0.61651 0.90924 0.91870 0.80046 0.18749 0.22149 0.26233 1.17432 0.81405 0.71989 0.63024 0.85497 0.90872 0.85555 0.08279 0.18032 0.05351 1.17438 0.81395 0.75121 0.57216 0.94287 0.81442 0.85676 0.14785 0.18044 0.13159 1.17438 0.81400 0.74990 0.55470 0.91205 0.82139 0.87981 0.03631 0.23764 0.23658 1.17427 0.81430 0.72554 0.69915 0.91679 0.88364 0.89959 0.21793 0.18065 0.19651 1.17428 0.81427 0.72596 0.69618 0.91113 0.91861 0.86649 0.21297 0.23454 0.15083 1.17428 0.81431 0.72652 0.69225 0.89128 0.91548 0.89044 0.18573 0.22843 0.17835 1.17428 0.81431 0.72652 0.69195 0.91814 0.89734 0.88145 0.22776 0.19392 0.17178 1.17441 0.81411 0.75420 0.52953 0.91427 0.82020 0.87033 -0.04497 0.22175 0.18956 1.17442 0.81412 0.75396 0.53504 0.93591 0.81172 0.85609 0.13709 0.14854 0.06495 1.17442 0.81415 0.75479 0.54114 0.92798 0.81389 0.85984 0.08262 0.16507 0.11172 0.50989 0.28310 0.51006 0.26487 0.51150 0.25036 0.50960 0.23705 0.50991 0.27284 0.50954 0.29309 0.51605 0.22758 0.51831 0.26691 0.51718 0.25596 0.48759 0.17396 0.51857 0.27057 0.51445 0.23849 0.51396 0.21400 0.51103 0.27250 0.51192 0.27938 0.51109 0.26631 0.51062 0.26076 0.51082 0.27403 0.51131 0.27439 0.51172 0.27762 0.51108 0.27741 0.51083 0.26106 0.51097 0.26248 0.51111 0.27687 0.51169 0.27683 0.51630 0.25743 0.51626 0.25848 0.51600 0.25625 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444651 0.133864 -0.079827 -0.046145 0.261835 0.478805 -0.737042 -0.717082 0.362740 -0.721361 0.625195 -0.254131 -0.646493 -0.274360 -0.385623 -0.416769 -0.708355 -0.705259 -0.697073 -0.697453 -0.243395 -0.231848 -0.245620 0.207012 0.225077 0.238132 0.253349 0.217250 0.197377 0.256367 0.214776 0.226861 0.338445 0.210861 0.247062 0.272032 0.216472 0.208702 0.222600 0.228624 0.215155 0.214293 0.210654 0.211512 0.228105 0.226554 0.212014 0.211484 0.226266 0.225257 0.227753 0.00000 -2.98741529e-02 -5.14078184e-01 -3.36771786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0759 -1.3067 -0.8560 1.5639 -128.0110 -135.0344 -141.0013 -1.8201 1.5035 -2.1700 6.6712 -0.3521 -6.3191 -1.8201 1.5035 -2.1700 60.4692 19.9607 3.3412 1.8476 6.3584 -9.2203 21.3677 -12.7832 -0.0657 11.5084 -6401.0975 -2616.3485 -1401.1330 -154.7049 -10.5245 -141.1378 -3.8295 -34.0152 18.0489 -1589.2853 -1365.0084 -675.1950 47.3533 -12.2731 -100.8300 0 -929.0692832 3.579E-9 1.151E-5 4.9598725,-0.2618009,-4.6980716,-1.3531928,1.1177822,-1.6133758 C01 [X(C22H28O1)] -0.0298742 -0.5140782 -0.3367718 @ 0.000002340 0.000000005 -0.000027395 0.000024265 0.000025191 0.000070994 0.000010279 0.000025670 -0.000008969 -0.000003491 0.000016082 0.000022474 -0.000030823 -0.000022378 -0.000000904 -0.000011715 -0.000049799 -0.000004494 -0.000009150 -0.000019694 0.000001622 0.000009743 -0.000021004 -0.000017000 0.000017734 -0.000013135 0.000023404 -0.000005368 -0.000000570 -0.000006588 -0.000020396 0.000022356 -0.000009680 -0.000002754 0.000023203 -0.000006790 0.000018546 0.000000015 -0.000002500 0.000019626 -0.000004149 -0.000006015 -0.000006788 0.000015750 -0.000005955 -0.000004663 0.000003821 -0.000007833 -0.000008996 -0.000014729 -0.000013421 -0.000001128 -0.000006737 0.000004545 -0.000009749 -0.000002501 0.000013251 -0.000005719 -0.000002812 -0.000003278 0.000010843 0.000001045 -0.000003535 -0.000000166 0.000003402 -0.000004020 0.000001792 -0.000007600 -0.000003197 -0.000006573 0.000001222 -0.000000919 0.000002837 0.000011422 0.000002415 0.000005548 0.000001360 0.000000850 0.000000647 -0.000000760 0.000005119 0.000002322 0.000003329 0.000006627 -0.000000673 0.000003821 0.000007908 0.000001471 0.000004424 0.000005419 0.000006181 -0.000001192 -0.000003666 -0.000003457 -0.000002994 -0.000003421 -0.000011834 -0.000005947 0.000007752 0.000000940 0.000004489 -0.000001503 0.000001725 0.000000286 -0.000004792 0.000000499 0.000001374 -0.000000774 0.000002044 0.000002374 -0.000002888 0.000000557 0.000002218 -0.000005045 0.000000625 0.000000707 -0.000005039 -0.000001435 -0.000003327 0.000000650 -0.000002103 -0.000004112 -0.000002021 0.000002431 -0.000003553 -0.000008608 0.000002852 -0.000003236 -0.000001169 0.000001112 0.000001147 -0.000001389 0.000001239 -0.000002114 0.000002517 0.000001221 0.000002897 -0.000000425 -0.000000649 0.000004807 0.000002157 -0.000000300 0.000000118 -0.000002117 -0.000005549 0.000004515 -0.000004833 0.000001668 0.000000517 0.000003134 0.000002392 0.000004776 -0.000000653 280.23479999999984 AuxInfo=1/0/N:19,20,17,18,7,8,23,21,22,15,16,13,10,14,12,11,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:51OCCC3C3C3CCC3C3C3CC3CC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2s4;s4;s2;s2;s3;s5;s10;s6;s6s11;s11;s9;s9;s12;s12;s14;s14;s15;s16;s21s22;s7;s7;s7;s8;s8;s8;s10;s12;s13;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000141804 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23479999999984 0 1 AuxInfo=1/0/N:19,20,17,18,7,8,23,21,22,15,16,13,10,14,12,11,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:51OCCC3C3C3CCC3C3C3CC3CC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2s4;s4;s2;s2;s3;s5;s10;s6;s6s11;s11;s9;s9;s12;s12;s14;s14;s15;s16;s21s22;s7;s7;s7;s8;s8;s8;s10;s12;s13;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17494.inp" -scrdir="/scratch/" chk=000141804-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 000141804 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000169 0.000041 0.079812 0.024252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.170651e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1954.0172368232 286 664 286 84 84 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 C22H28O 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 0 280.23479999999984 AuxInfo=1/0/N:19,20,17,18,7,8,23,21,22,15,16,13,10,14,12,11,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:51OCCC3C3C3CCC3C3C3CC3CC3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2s4;s4;s2;s2;s3;s5;s10;s6;s6s11;s11;s9;s9;s12;s12;s14;s14;s15;s16;s21s22;s7;s7;s7;s8;s8;s8;s10;s12;s13;s1;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3877160 0.1758582 0.1536350 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= 18915 NPrTT= 94962 LenC2= 16877 LenP2D= 52629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.43D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 276 276 276 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -928.581226932179 -928.740658191019 -0.159431258840 -929.047828962011 -0.307170770992 -929.056296007347 -0.008467045337 -929.067858336148 -0.011562328801 -929.069174756125 -0.001316419977 -929.069238188674 -0.000063432549 -929.069245316411 -0.000007127738 -929.069295710575 -0.000050394163 -929.069301430739 -0.000005720165 -929.069299248854 0.000002181886 -929.069301934552 -0.000002685699 -929.069301995180 -0.000000060627 -929.069301995692 -0.000000000512 -929.069301995748 -0.000000000056 -929.069301995772 -0.000000000024 -929.069301996 16 9.240775411175e+02 -6.066130577316e+03 2.258966497379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267952 IEndB= 267952 NGot= 402653184 MDV= 402483955 LenX= 402483955 LenY= 402401718 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= 402652384 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= 790000000 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= 1.70D-14 1.00D-09 XBig12= 4.43D+02 7.18D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 9.13D+01 1.79D+00. 155 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 2.59D-01 4.33D-02. 153 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 5.96D-05 6.66D-04. 80 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.41D-08 9.52D-06. 4 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 2.34D-12 7.93D-08. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.61D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 707 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.988 -4.017 227.760 -4.701 -10.430 191.521 490.323 -3.070 412.326 -28.521 -30.307 344.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12018.100S 2017-07-14T18:21:03.000+02:00 -18.75734 -9.96137 -9.91637 -9.91264 -9.90789 -9.90761 -9.90669 -9.90649 -9.90625 -9.90621 -9.90448 -9.90337 -9.90254 -9.89522 -9.89445 -9.89322 -9.89042 -9.88344 -9.88250 -9.88077 -9.88040 -9.87530 -9.86942 -0.92636 -0.79757 -0.77423 -0.74884 -0.73093 -0.69758 -0.68375 -0.67344 -0.65981 -0.65076 -0.61287 -0.61018 -0.60532 -0.59905 -0.56619 -0.54966 -0.54194 -0.52431 -0.51169 -0.49057 -0.47002 -0.45538 -0.44725 -0.42726 -0.42426 -0.40682 -0.39690 -0.39321 -0.38928 -0.38608 -0.38077 -0.37538 -0.37204 -0.36653 -0.36231 -0.35723 -0.35057 -0.34028 -0.33636 -0.33452 -0.33178 -0.32955 -0.32209 -0.31280 -0.30963 -0.30759 -0.30310 -0.29768 -0.29733 -0.29159 -0.28940 -0.28197 -0.28043 -0.27138 -0.25778 -0.25158 -0.22891 -0.22512 -0.21227 -0.20902 -0.20027 -0.04394 -0.03914 -0.03083 -0.02665 0.04250 0.07691 0.08330 0.08832 0.09288 0.09427 0.10045 0.10646 0.11045 0.11593 0.12087 0.12430 0.12474 0.13231 0.13236 0.13481 0.13674 0.13971 0.14437 0.14974 0.15322 0.15449 0.15983 0.16391 0.16616 0.17451 0.17526 0.17919 0.18378 0.18833 0.19147 0.19264 0.19395 0.19742 0.20157 0.20362 0.20947 0.21364 0.21569 0.21820 0.22173 0.22649 0.22760 0.23446 0.24110 0.24631 0.25026 0.25405 0.26387 0.26686 0.27445 0.27742 0.28357 0.28800 0.29061 0.30085 0.30548 0.31152 0.32147 0.33082 0.33474 0.34005 0.34260 0.34573 0.34912 0.35032 0.35102 0.35707 0.36102 0.36879 0.37570 0.37806 0.37843 0.38974 0.39823 0.39846 0.40834 0.41360 0.41942 0.42130 0.42742 0.43068 0.43176 0.44015 0.44205 0.44719 0.45319 0.46447 0.48267 0.49154 0.49229 0.49901 0.50147 0.51618 0.52515 0.52736 0.54414 0.54871 0.55849 0.56303 0.58529 0.59425 0.60180 0.61044 0.61446 0.62331 0.63392 0.63862 0.64563 0.65003 0.67097 0.67772 0.69357 0.69668 0.70908 0.72416 0.72998 0.75467 0.76940 0.80177 0.83186 0.85012 0.86445 0.87990 0.89714 0.90895 0.91600 0.93068 0.93474 0.95151 0.95738 0.96126 0.96788 0.97502 0.98901 1.01251 1.02638 1.04187 1.04387 1.05035 1.07077 1.08176 1.08527 1.09506 1.10347 1.10616 1.11749 1.12435 1.12943 1.13399 1.13946 1.14197 1.14845 1.15501 1.17376 1.18551 1.19203 1.20201 1.22683 1.23940 1.24724 1.25984 1.27775 1.28509 1.30836 1.31892 1.34222 1.36200 1.37658 1.41060 1.41956 1.48705 1.52534 1.53491 1.79624 22.32099 22.42766 22.54109 22.55574 22.56077 22.57464 22.59358 22.62718 22.62982 22.63317 22.64765 22.66026 22.67503 22.68734 22.69251 22.69524 22.72800 22.73944 22.76300 22.78967 22.80099 22.87558 41.57748 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444583 0.134108 -0.080216 -0.046129 0.261508 0.478466 -0.737099 -0.717109 0.362907 -0.721195 0.625210 -0.254053 -0.646084 -0.274515 -0.385533 -0.416843 -0.708379 -0.705181 -0.697009 -0.697336 -0.243400 -0.231847 -0.245620 0.207016 0.225080 0.238138 0.253343 0.217258 0.197371 0.256351 0.214781 0.226787 0.338443 0.210874 0.247022 0.272094 0.216489 0.208707 0.222617 0.228614 0.215135 0.214287 0.210639 0.211522 0.228095 0.226547 0.212001 0.211455 0.226260 0.225258 0.227747 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 O C C C C C C C C C C C C C C C C C C C C C C -0.106139 0.134108 -0.080216 -0.046129 0.261508 0.478466 -0.066866 -0.049137 0.362907 -0.464844 0.625210 -0.039272 -0.419297 -0.063641 -0.138511 -0.144749 -0.060566 -0.047145 -0.046752 -0.047333 -0.017140 -0.006588 -0.017874 0.00002 6.96633420e-02 5.01051028e-01 -3.50273000e-01 2.98987674e+02 -4.01748783e+00 2.27759873e+02 -4.70145146e+00 -1.04297138e+01 1.91520855e+02 -5.9261 -2.8575 -1.1499 -0.1869 -0.0071 5.1499 5.9335 24.6938 31.5183 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 3.3845 24.5772 31.5060 45.7491 58.0245 73.4451 106.3657 113.4051 117.4985 137.9454 175.7881 184.1912 208.3614 211.5072 218.0642 222.6592 233.0362 238.0990 239.5587 247.4282 255.5783 259.1696 278.9878 294.2256 301.6831 322.8239 352.1114 359.6769 362.5242 405.6123 409.1936 440.2065 458.0155 504.6410 529.3054 541.3106 562.0087 611.7801 615.6515 625.1366 630.5057 656.6428 668.4837 709.6191 747.2433 779.0782 795.5909 816.1211 841.4977 863.3801 891.9735 893.9565 903.1665 915.4161 917.9074 918.1248 934.1340 939.6388 941.1232 954.4612 955.1875 966.7936 981.0688 986.8139 989.2834 998.7440 1001.7695 1028.2381 1045.3643 1075.4222 1089.7542 1106.6054 1112.7016 1114.1378 1138.4454 1155.9812 1157.6123 1171.0993 1178.6946 1185.6690 1193.2374 1209.7522 1226.0239 1251.2639 1270.6097 1284.9209 1308.1194 1308.5964 1313.7074 1323.5940 1334.2951 1375.1446 1375.6009 1376.2642 1377.9456 1391.3956 1393.2247 1395.4255 1400.2709 1430.0123 1434.7182 1454.2543 1460.1933 1461.8259 1465.2781 1466.3322 1466.8200 1468.7169 1474.2766 1477.9129 1478.4263 1479.8854 1482.7697 1487.5172 1488.7790 1586.9954 1597.5445 1610.2244 1628.3857 2971.8203 2973.1512 2975.4907 2975.6581 2975.8224 2977.1677 2977.5338 2981.2199 3065.5755 3065.7080 3066.6857 3071.6481 3072.2514 3073.3792 3074.1920 3076.1734 3078.3402 3080.5319 3082.9085 3109.3762 3111.3947 3120.2777 3124.0899 3127.4670 3139.8973 3149.0084 3162.4226 3540.7031 2.7223 3.3838 3.1324 3.8332 3.8919 3.2139 3.7252 3.1272 3.1350 3.3309 2.1046 1.2340 1.9185 1.1068 1.1226 3.5047 1.5421 1.7485 1.4523 1.3439 1.4606 2.1149 1.8260 2.7152 2.7803 3.1805 3.0190 3.4464 3.1840 2.9241 3.6332 3.1430 3.1815 3.6998 3.9554 4.9280 2.8573 3.3547 6.1132 3.9892 3.0375 3.6736 5.2672 1.8894 2.0831 3.4982 3.7031 3.1364 3.0379 1.2504 2.5387 1.6196 1.4948 1.2994 1.2543 2.4970 2.0751 1.7285 1.5519 1.4535 1.4573 3.6924 1.9840 1.3909 5.8413 1.3681 1.5367 2.1014 1.6215 1.7605 1.5932 1.9077 2.5796 2.4855 1.9398 2.0079 2.6497 1.0549 1.8641 1.1494 4.3113 1.9776 2.0829 1.6754 2.2844 2.5140 1.3330 1.3242 1.3532 2.5892 1.7030 1.2299 1.1973 1.2021 6.9287 1.2104 1.3667 1.2252 2.3678 2.8904 2.3681 1.0615 2.0577 1.0540 1.0746 1.0533 1.0858 1.0579 1.0866 1.1108 1.7860 1.0560 1.1349 1.0880 1.1494 6.1911 7.7831 6.0890 8.0358 1.0350 1.0348 1.0386 1.0370 1.0737 1.0470 1.0764 1.0371 1.0993 1.1000 1.1002 1.0983 1.0992 1.0999 1.0998 1.1004 1.0994 1.0996 1.0995 1.0983 1.0890 1.0844 1.0921 1.0875 1.0923 1.0956 1.1013 1.0657 0.0000 0.0012 0.0018 0.0047 0.0077 0.0102 0.0248 0.0237 0.0255 0.0373 0.0383 0.0247 0.0491 0.0292 0.0315 0.1024 0.0493 0.0584 0.0491 0.0485 0.0562 0.0837 0.0837 0.1385 0.1491 0.1953 0.2205 0.2627 0.2465 0.2834 0.3584 0.3588 0.3932 0.5551 0.6529 0.8508 0.5317 0.7398 1.3652 0.9185 0.7115 0.9333 1.3868 0.5606 0.6853 1.2510 1.3810 1.2308 1.2675 0.5492 1.1900 0.7626 0.7184 0.6416 0.6227 1.2401 1.0669 0.8992 0.8099 0.7802 0.7834 2.0334 1.1251 0.7980 3.3682 0.8040 0.9086 1.3090 1.0440 1.1996 1.1147 1.3764 1.8817 1.8178 1.4813 1.5809 2.0921 0.8524 1.5259 0.9520 3.6167 1.7052 1.8446 1.5455 2.1730 2.4455 1.3439 1.3360 1.3760 2.6726 1.7864 1.3703 1.3348 1.3415 7.7511 1.3806 1.5631 1.4056 2.7354 3.4825 2.8720 1.3226 2.5849 1.3270 1.3594 1.3344 1.3765 1.3446 1.3915 1.4294 2.3000 1.3626 1.4701 1.4184 1.5010 9.1869 11.7033 9.3019 12.5543 5.3854 5.3893 5.4175 5.4099 5.6021 5.4676 5.6227 5.4308 6.0866 6.0910 6.0960 6.1056 6.1129 6.1211 6.1240 6.1351 6.1384 6.1479 6.1570 6.2563 6.2112 6.2207 6.2801 6.2672 6.3450 6.4013 6.4895 7.8716 0.1280 0.0773 0.0293 0.3742 0.3861 0.5030 0.1111 0.2367 0.1231 0.0545 0.1527 0.3005 0.2931 0.0588 0.0679 0.7526 3.4798 9.8150 2.3904 5.7682 36.7145 17.4947 63.5974 4.6319 10.1659 7.1829 3.9651 16.5896 1.7164 1.4825 4.6859 3.8269 0.9140 2.0778 7.4103 7.3514 3.1648 4.5124 0.2634 0.2802 3.2695 5.4580 3.1986 38.7032 78.8354 7.4474 5.1316 2.3889 9.2547 0.3726 11.0734 13.7474 4.5617 0.1813 5.7227 2.3720 8.1612 4.6533 5.8886 0.3301 1.3236 60.0003 22.3485 1.8496 1.0765 3.1582 10.4458 9.8537 22.0696 12.6025 22.0249 1.8571 1.3337 1.0451 16.7470 9.5161 9.4417 0.0169 6.0222 7.0873 1.6459 34.3625 10.2720 19.9214 22.4570 18.2974 0.4574 1.6904 0.7115 1.8114 4.7040 8.5739 1.3520 40.6062 1.1232 16.8148 0.8555 10.9887 20.6064 6.1358 11.3317 5.4105 7.9350 2.1974 1.1760 3.1661 1.3271 5.3194 5.6216 13.2720 8.9406 15.0673 32.7690 8.3245 18.5125 1.1138 34.7573 4.5303 16.0074 30.4968 34.5819 32.0494 17.0948 40.7813 35.6569 8.4754 47.1256 2.2723 0.6311 2.6661 32.4619 163.3936 39.3007 37.6773 23.8552 47.7279 39.5263 26.1609 21.2370 26.4083 1.8969 17.5050 2.9625 19.8549 26.2823 27.5946 6.5127 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.05 0.00 0.00 0.01 0.03 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 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