Gaussian 09 GINC-KIMIK2075 CBGUSER 000292154 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 342.24299999999977 0 1 AuxInfo=1/0/N:12,13,26,27,23,25,22,24,18,20,16,19,21,17,10,14,9,11,7,15,8,6,4,5,3,1,2/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,25.1,26.1,27.1/rA:52O1O1O1NNNCCC3C3C3CCC3C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5s7;s7;s7;s4s9;s8;s8;s10;s3s4s14;s9;s4;s10;s11;s14;s6s17;s16;s18;s19s22;s20s23;s6;s6;s7;s12;s12;s12;s13;s13;s13;s16;s17;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5178.inp" -scrdir="/scratch/" chk=000292154.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292154 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 27 5 5 15 11 15 17 8 21 26 27 8 9 10 28 12 13 11 16 14 18 19 29 30 31 32 33 34 15 20 22 35 21 36 37 23 38 24 39 25 40 41 42 24 43 25 44 45 46 47 48 49 50 51 52 1.2231 1.2151 1.2256 1.4363 1.4069 1.5004 1.5742 1.4987 1.4937 1.4936 1.5597 1.5111 1.5125 1.1446 1.5305 1.5179 1.4108 1.4101 1.3985 1.4101 1.4149 1.099 1.1012 1.0977 1.0983 1.1032 1.0992 1.4887 1.4094 1.3909 1.096 1.5445 1.1163 1.112 1.393 1.0905 1.3901 1.0921 1.3918 1.0939 1.1113 1.1121 1.4002 1.0886 1.4011 1.0904 1.09 1.0889 1.1001 1.1017 1.102 1.0997 1.1015 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 1 1 2 21 21 26 8 8 8 9 9 10 5 5 5 7 7 12 7 7 11 7 7 14 4 4 9 8 8 8 29 29 30 8 8 8 32 32 33 10 10 15 3 3 4 9 9 22 4 4 4 21 21 36 10 10 23 11 11 24 14 14 25 6 6 6 17 17 41 16 16 24 18 18 25 19 19 22 20 20 23 6 6 6 47 47 48 6 6 6 50 50 51 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 15 17 17 2 8 8 26 27 27 9 10 28 10 28 28 7 12 13 12 13 13 11 16 16 14 18 18 9 19 19 29 30 31 30 31 31 32 33 34 33 34 34 15 20 20 4 14 14 22 35 35 21 36 37 36 37 37 23 38 38 24 39 39 25 40 40 17 41 42 41 42 42 24 43 43 25 44 44 22 45 45 23 46 46 47 48 49 48 49 49 50 51 52 51 52 52 126.6628 117.2601 116.0186 124.4637 117.3098 118.1934 110.9258 110.6636 110.1879 115.8772 114.2696 103.889 111.0291 105.407 105.057 106.3886 104.5033 106.8052 110.7637 116.387 111.1033 126.0077 115.6746 118.2134 123.9325 117.3114 118.7253 123.1639 117.1134 119.6408 112.1535 110.5951 112.8278 106.3811 107.6325 106.8982 112.6912 111.7683 111.6598 106.1301 107.9893 106.2182 124.4155 120.2066 115.2933 118.1119 121.2205 120.6259 121.8667 118.8534 119.2765 110.5769 108.3965 110.1819 109.8863 110.8126 106.8875 120.9163 119.669 119.4132 120.7577 119.8905 119.3517 120.5375 119.0795 120.3792 107.2483 109.7979 113.8765 109.782 109.7098 106.4093 119.4661 120.252 120.2813 120.1014 119.9917 119.9068 119.9384 119.9686 120.0926 119.509 120.2855 120.2048 114.911 108.8227 109.3583 108.4113 107.9211 107.1418 114.9905 109.0874 108.862 108.5696 108.151 106.8799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 17 17 11 11 17 17 11 11 11 15 15 15 1 1 1 2 2 2 26 26 26 27 27 27 21 21 21 27 27 27 21 21 21 26 26 26 9 9 9 10 10 10 28 28 28 8 8 10 10 28 28 8 8 9 9 28 28 5 5 5 7 7 7 13 13 13 5 5 5 7 7 7 12 12 12 7 7 16 16 7 7 11 11 7 7 18 18 7 7 14 14 4 4 9 9 10 10 20 20 10 10 15 15 9 9 35 35 4 4 4 36 36 36 37 37 37 10 10 38 38 11 11 39 39 14 14 40 40 16 16 43 43 18 18 44 44 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 11 11 11 11 15 15 15 15 17 17 17 17 17 17 8 8 8 8 8 8 21 21 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 9 19 9 19 3 14 3 14 21 36 37 21 36 37 7 12 13 7 12 13 17 41 42 17 41 42 47 48 49 47 48 49 50 51 52 50 51 52 5 12 13 5 12 13 5 12 13 11 16 11 16 11 16 14 18 14 18 14 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 19 4 19 22 35 22 35 15 20 15 20 23 38 23 38 24 39 24 39 3 4 3 4 25 40 25 40 24 43 24 43 6 41 42 6 41 42 6 41 42 25 44 25 44 22 45 22 45 23 46 23 46 19 45 19 45 20 46 20 46 -38.9755 144.3332 138.119 -38.5724 174.1863 -8.1358 -2.9396 174.7383 102.6422 -136.843 -20.2011 -79.9511 40.5637 157.2055 -32.0257 85.2175 -156.9674 149.9738 -92.7829 25.0321 -83.0413 157.7228 38.5341 154.3375 35.1016 -84.0872 -64.0631 174.1866 57.4551 58.8334 -62.9168 -179.6483 60.2271 -61.9867 -178.2766 -62.823 174.9633 58.6733 -72.5873 174.416 46.2499 156.4011 43.4044 -84.7617 42.5077 -70.489 161.3449 -82.6057 101.1957 49.9202 -126.2783 163.1635 -13.0351 78.1436 -103.907 -55.1909 122.7585 -168.6548 9.2946 60.4196 178.9934 -61.3314 174.6091 -66.8171 52.8581 -54.411 64.1628 -176.162 68.7464 -50.6744 -169.5021 -49.8642 -169.285 71.8873 -177.8645 62.7146 -56.113 11.173 -172.2156 -172.7152 3.8962 174.5073 -6.1642 -2.0034 177.3252 -5.4881 178.0162 176.5897 0.0939 -177.7262 1.8304 0.3337 179.8903 173.8304 -6.037 -2.983 177.1496 -135.0516 47.3435 41.599 -136.0059 -0.6096 178.6803 -177.4126 1.8774 -0.9108 179.3926 179.7635 0.0669 -168.7203 -49.4741 67.1251 71.6581 -169.0957 -52.4966 -46.2448 73.0013 -170.3995 -0.2521 179.7242 -179.8098 0.1665 0.0275 -179.7591 179.8955 0.109 0.6913 -179.595 -178.5893 1.1243 1.9116 -178.3022 -178.3919 1.3944 -0.2628 -179.9767 179.7608 0.0469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 312 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 19683 LenP2D= 61067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.65D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00232 0.00318 0.00362 0.00392 0.00459 0.00505 0.00565 0.01059 0.01113 0.01185 0.01261 0.01465 0.01485 0.01614 0.01792 0.01907 0.01925 0.02040 0.02045 0.02057 0.02068 0.02083 0.02102 0.02124 0.02128 0.02144 0.02146 0.02154 0.02174 0.02692 0.03132 0.04345 0.04589 0.05068 0.05256 0.05329 0.05447 0.05532 0.05632 0.05703 0.05742 0.05813 0.06082 0.06298 0.06778 0.06876 0.06997 0.07179 0.07276 0.08632 0.08886 0.09618 0.12589 0.13168 0.14487 0.15022 0.15770 0.15801 0.15977 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16002 0.16006 0.16007 0.16012 0.16040 0.16107 0.16184 0.16252 0.16337 0.16496 0.16600 0.17065 0.18108 0.19008 0.21875 0.21986 0.21999 0.22310 0.22618 0.22779 0.23250 0.23423 0.24069 0.24533 0.24682 0.24948 0.25863 0.26490 0.28297 0.28749 0.29267 0.29474 0.30105 0.30293 0.30533 0.31463 0.31945 0.32291 0.32416 0.32444 0.32529 0.32572 0.32848 0.33067 0.33405 0.33452 0.33483 0.33525 0.33532 0.33576 0.33664 0.33720 0.33798 0.33872 0.34034 0.34047 0.34167 0.34344 0.34385 0.34741 0.34766 0.34813 0.34866 0.34953 0.35002 0.35865 0.39491 0.39971 0.40933 0.41052 0.42368 0.43806 0.44196 0.44850 0.45038 0.45832 0.45890 0.46029 0.46831 0.47896 0.67494 0.91949 0.95858 RFO step: Lambda=-2.16920812D-07. 1 2 0.00084299 0.00000053 0.00000054 0.00000029 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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2.08349 2.07805 2.08431 2.08340 2.83921 2.68707 2.66161 2.07110 2.93339 2.08349 2.08138 2.66283 2.07184 2.65844 2.06555 2.65851 2.06749 2.09009 2.10702 2.66734 2.06835 2.67312 2.06999 2.06975 2.06932 2.11424 2.08817 2.08292 2.11638 2.08760 2.08871 2.22381 2.06159 1.99779 2.16512 2.03942 2.07865 1.96797 1.98946 1.95559 2.02831 2.00197 1.77772 1.94358 1.84175 1.84401 1.81038 1.83580 1.87980 1.92336 2.05594 1.94039 2.18034 2.03773 2.06357 2.15627 2.05948 2.06693 2.15870 2.04578 2.07715 1.92655 1.90663 1.94344 1.89026 1.89579 1.90023 1.95905 1.91888 1.91068 1.88104 1.90750 1.88508 2.18832 2.08777 2.00413 2.08551 2.07492 2.12219 2.13718 2.06185 2.08399 1.99018 1.87076 1.89379 1.88470 1.92992 1.89140 2.12430 2.07287 2.08601 2.12308 2.08197 2.07798 2.11555 2.05772 2.10984 1.91652 1.89135 1.96053 1.92215 1.90260 1.87014 2.07607 2.09839 2.10871 2.08744 2.09426 2.10149 2.08912 2.08882 2.10521 2.08393 2.09690 2.10236 1.96403 1.91520 1.92420 1.89062 1.87102 1.89704 1.98372 1.92010 1.90888 1.88793 1.87829 1.88189 -0.70532 2.49684 2.43808 -0.64295 -3.12692 -0.02194 0.01292 3.11791 1.78111 -2.41717 -0.37806 -1.35891 0.72600 2.76511 -0.97144 1.04895 3.11989 2.17310 -2.08969 -0.01875 -1.45440 2.72856 0.66589 2.57362 0.47340 -1.58927 -1.26741 2.90931 0.82041 1.00508 -1.10139 3.09291 1.15073 -0.96916 -3.03307 -1.11064 3.05265 0.98873 -1.10154 -3.05907 0.97294 2.87210 0.91457 -1.33660 0.88973 -1.06780 2.96421 -1.40689 1.79557 0.92919 -2.15153 2.92170 -0.15902 1.40072 -1.77538 -0.94826 2.15882 -2.93936 0.16772 1.07119 -3.13535 -1.03593 3.01224 -1.19430 0.90512 -0.95862 1.11803 -3.06574 1.06160 -1.03199 -3.10016 -0.97582 -3.06941 1.14561 3.06420 0.97062 -1.09755 0.11559 -3.08759 -3.08770 -0.00770 3.10586 -0.05533 0.02091 -3.14028 -0.09341 3.13536 3.08284 0.02842 -3.11667 0.02183 -0.00778 3.13071 3.07867 -0.08171 -0.00530 3.11750 -2.44530 0.73268 0.61280 -2.49240 -0.03435 3.09452 -3.09765 0.03122 -0.02057 3.12415 3.14086 0.00240 2.80796 -1.39378 0.65332 0.73095 2.81239 -1.42369 -1.33569 0.74575 2.79285 -0.00791 3.13630 3.13681 -0.00217 0.00582 3.13812 -3.11702 0.01528 0.01849 -3.12520 -3.11000 0.02950 0.00685 -3.12536 -3.13790 0.01308 0.00266 -3.13684 -3.14156 0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000020 0.003980 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.164566e-07 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 2 3 4 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 27 5 5 15 11 15 17 8 21 26 27 8 9 10 28 12 13 11 16 14 18 19 29 30 31 32 33 34 15 20 22 35 21 36 37 23 38 24 39 25 40 41 42 24 43 25 44 45 46 47 48 49 50 51 52 1.2898 1.2805 1.2786 1.4403 1.4004 1.498 1.5872 1.4793 1.48 1.4751 1.5909 1.5313 1.527 1.105 1.547 1.5318 1.4285 1.42 1.4222 1.42 1.4226 1.1041 1.1025 1.1025 1.0997 1.1029 1.1025 1.5024 1.4219 1.4085 1.096 1.5524 1.1026 1.1014 1.4091 1.0964 1.4068 1.093 1.4068 1.0941 1.1061 1.115 1.4115 1.0945 1.4145 1.0954 1.0953 1.095 1.1188 1.105 1.1022 1.1199 1.1047 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 11 11 15 1 1 2 21 21 26 8 8 8 9 9 10 5 5 5 7 7 12 7 7 11 7 7 14 4 4 9 8 8 8 29 29 30 8 8 8 32 32 33 10 10 15 3 3 4 9 9 22 4 4 4 21 21 36 10 10 23 11 11 24 14 14 25 6 6 6 17 17 41 16 16 24 18 18 25 19 19 22 20 20 23 6 6 6 47 47 48 6 6 6 50 50 51 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 15 17 17 2 8 8 26 27 27 9 10 28 10 28 28 7 12 13 12 13 13 11 16 16 14 18 18 9 19 19 29 30 31 30 31 31 32 33 34 33 34 34 15 20 20 4 14 14 22 35 35 21 36 37 36 37 37 23 38 38 24 39 39 25 40 40 17 41 42 41 42 42 24 43 43 25 44 44 22 45 45 23 46 46 47 48 49 48 49 49 50 51 52 51 52 52 127.4226 118.1278 114.4496 124.0462 116.8558 119.0977 112.7641 113.9988 112.0614 116.2071 114.7157 101.8438 111.3685 105.5255 105.6462 103.7405 105.1839 107.6986 110.2041 117.7965 111.1664 124.9213 116.7568 118.233 123.546 118.0004 118.4251 123.6815 117.2169 119.0135 110.3784 109.2548 111.3452 108.3032 108.6258 108.868 112.2433 109.9508 109.4707 107.7671 109.2903 108.0153 125.3741 119.6236 114.8335 119.4766 118.8955 121.5944 122.4504 118.1382 119.4022 114.0274 107.1818 108.5077 107.9851 110.5779 108.3721 121.7113 118.7691 119.5194 121.6419 119.2873 119.0623 121.2091 117.9026 120.8842 109.8053 108.3607 112.3414 110.1314 109.0155 107.1442 118.9515 120.2294 120.8188 119.6036 119.9928 120.4034 119.6986 119.6817 120.6175 119.4012 120.1439 120.4548 112.5352 109.7339 110.2492 108.3099 107.2035 108.6991 113.6694 110.021 109.3745 108.1639 107.6091 107.8166 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 15 15 17 17 11 11 17 17 11 11 11 15 15 15 1 1 1 2 2 2 26 26 26 27 27 27 21 21 21 27 27 27 21 21 21 26 26 26 9 9 9 10 10 10 28 28 28 8 8 10 10 28 28 8 8 9 9 28 28 5 5 5 7 7 7 13 13 13 5 5 5 7 7 7 12 12 12 7 7 16 16 7 7 11 11 7 7 18 18 7 7 14 14 4 4 9 9 10 10 20 20 10 10 15 15 9 9 35 35 4 4 4 36 36 36 37 37 37 10 10 38 38 11 11 39 39 14 14 40 40 16 16 43 43 18 18 44 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 11 11 11 11 15 15 15 15 17 17 17 17 17 17 8 8 8 8 8 8 21 21 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 9 19 9 19 3 14 3 14 21 36 37 21 36 37 7 12 13 7 12 13 17 41 42 17 41 42 47 48 49 47 48 49 50 51 52 50 51 52 5 12 13 5 12 13 5 12 13 11 16 11 16 11 16 14 18 14 18 14 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 19 4 19 22 35 22 35 15 20 15 20 23 38 23 38 24 39 24 39 3 4 3 4 25 40 25 40 24 43 24 43 6 41 42 6 41 42 6 41 42 25 44 25 44 22 45 22 45 23 46 23 46 19 45 19 45 20 46 20 -40.3973 143.0565 139.6666 -36.8796 -179.1566 -1.2866 0.7815 178.6515 102.0693 -138.4785 -21.6444 -77.8749 41.5773 158.4114 -55.6325 60.1377 178.7795 124.5702 -119.6597 -1.0179 -83.322 156.3494 38.1725 147.4292 27.1005 -91.0764 -72.7286 166.5947 46.9004 57.5108 -63.166 177.1398 66.0013 -55.4641 -173.7153 -63.6001 174.9345 56.6834 -63.0523 -175.2188 55.8092 164.6005 52.434 -76.538 51.0299 -61.1366 169.8914 -80.6466 102.8547 53.222 -123.2767 167.3808 -9.1179 80.2531 -101.7208 -54.3449 123.6812 -168.4285 9.5976 61.3305 -179.6819 -59.3979 172.5615 -68.451 51.8331 -54.9572 64.0303 -175.6856 60.8741 -59.0722 -177.5819 -55.8743 -175.8205 65.6697 175.6065 55.6603 -62.8495 6.6395 -176.8727 -176.9092 -0.4213 177.931 -3.1809 1.1893 -179.9226 -5.3324 179.6441 176.6494 1.6259 -178.5762 1.2417 -0.4469 179.371 176.3934 -4.6791 -0.3204 178.6071 -140.1345 41.9835 35.0991 -142.7829 -1.9612 177.3103 -177.4911 1.7805 -1.1845 179.0059 179.941 0.1314 160.9035 -79.8479 37.4367 41.9063 161.1549 -81.5605 -76.5079 42.7407 160.0253 -0.4532 179.6939 179.7302 -0.1227 0.3357 179.8025 -178.5941 0.8727 1.0512 -179.0653 -178.1987 1.6848 0.4012 -179.0605 -179.7903 0.748 0.157 -179.7261 -179.9907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.04893 -0.51742 -0.12854 -0.09241 -0.15582 -0.17504 -0.00947 -0.11647 -0.09871 0.02002 0.06204 -0.18534 0.02042 0.15414 -0.04713 0.12044 0.07840 -1.08074 -0.33903 0.01972 0.25921 -0.60271 0.45101 -0.60832 0.12234 0.52093 -0.53709 0.04631 0.09455 0.33304 -0.10908 -0.18288 0.10678 -0.55874 -0.12857 1.02804 -0.15618 -0.15731 -0.21699 -0.16800 -0.18438 0.15697 -0.31606 1.42926 0.26311 1.06651 -0.29794 0.66726 0.06993 -0.24643 0.37371 0.21459 0.05849 0.00240 -0.63466 -0.04954 0.02601 -0.01143 0.55610 -0.11310 0.10502 0.03757 -0.10872 0.20015 -0.17397 0.18686 0.12057 -0.08177 0.24903 -0.16273 0.01060 -0.02342 0.08949 0.12730 -0.01403 0.00325 -0.07561 0.02381 -0.00402 0.03000 -0.02407 -0.01989 0.05992 0.10747 -0.00479 -0.00115 0.01935 0.01212 -0.00230 0.00055 0.00466 0.00383 -0.00463 0.00033 0.00048 -0.00262 0.04737 0.00368 0.00001 0.00360 0.01377 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 52 H 1S 2S 1 -1.0113 -2.2689 -2.5165 3.5361 -144.9909 -166.7759 -160.6440 -10.4355 -0.5450 -4.6842 12.4794 -9.3057 -3.1737 -10.4355 -0.5450 -4.6842 -29.1059 -62.8986 0.6920 -6.1302 -67.7125 -24.9163 -4.0892 -8.6782 -75.7501 -6.7622 -6778.4734 -3434.8920 -2123.5354 -228.1584 -205.7058 -349.3909 -116.3535 -134.7469 -152.9945 -1878.8843 -1490.9037 -942.5791 -56.5590 -142.0695 -135.5468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.24299999999977 AuxInfo=1/0/N:12,13,26,27,23,25,22,24,18,20,16,19,21,17,10,14,9,11,7,15,8,6,4,5,3,1,2/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,25.1,26.1,27.1/rA:52O1O1O1NNNCCC3C3C3CCC3C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5s7;s7;s7;s4s9;s8;s8;s10;s3s4s14;s9;s4;s10;s11;s14;s6s17;s16;s18;s19s22;s20s23;s6;s6;s7;s12;s12;s12;s13;s13;s13;s16;s17;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2451404 0.1491092 0.1243011 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= 309 309 309 309 309 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 19645 LenP2D= 60793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.97D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 310 310 310 310 310 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1202.88428201646 -1202.32641113164 0.557870884814 -1200.74123423991 1.585176891727 -1203.30560671130 -2.564372471385 -1203.45137581722 -0.145769105922 -1203.44894211886 0.002433698362 -1203.44350421834 0.005437900521 -1203.48629666675 -0.042792448409 -1203.48782884628 -0.001532179531 -1203.48787884861 -0.000050002335 -1203.48789036767 -0.000011519056 -1203.48790827925 -0.000017911578 -1203.48791656824 -0.000008288994 -1203.48790922777 0.000007340475 -1203.48792058542 -0.000011357657 -1203.48792136247 -0.000000777049 -1203.48792147937 -0.000000116899 -1203.48792148658 -0.000000007211 -1203.48792148672 -0.000000000135 -1203.48792148684 -0.000000000125 -1203.48792148681 0.000000000034 -1203.48792149 21 1.198827709172e+03 -8.013041791080e+03 3.006240003800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 402653184 MDV= 402442851 LenX= 402442851 LenY= 402340010 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. -3.97891814e-01 -8.92673451e-01 -9.90083641e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 7 7 7 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 0.058526130 0.029724709 -0.060138792 -0.025080877 0.045029560 0.076668000 -0.028365831 -0.049961601 0.041341469 0.003630853 0.005716252 -0.000388601 -0.024327689 -0.057859116 -0.014859318 -0.004788612 -0.017897473 -0.008878250 0.019597214 0.005344481 -0.005649557 -0.003712666 -0.008078258 0.002356876 0.006718903 0.006794816 -0.001236672 0.010507435 0.007659760 -0.001727909 -0.008351075 -0.009442486 0.001687865 0.007186234 -0.008964489 0.006125295 -0.011331957 -0.000122299 0.011605513 -0.009217967 -0.001440227 -0.000755462 0.013772224 0.045505154 -0.031003639 0.008789835 0.001228808 -0.000783084 0.006823258 -0.002940850 0.003253573 0.002185578 0.003213504 -0.000196162 -0.006217606 -0.003843380 0.003352000 -0.008437550 -0.005958399 0.002621884 -0.003421753 0.010066666 0.004431686 0.000187071 0.010381013 -0.006180663 0.010236666 -0.005573385 -0.004982782 -0.005283793 0.007376123 -0.007038193 0.001229112 -0.009394198 -0.003407316 0.002999476 0.015381218 0.002689738 0.001640804 0.014106741 0.006533629 -0.019221428 -0.008206625 0.010085620 -0.001211585 0.003760744 0.003383031 -0.002425380 -0.000290373 -0.001486708 0.003100143 0.001996784 -0.003572972 -0.000516104 0.001647040 -0.002394301 0.003968201 -0.000034389 -0.000922878 0.001520280 -0.002309606 -0.001998116 -0.000385501 -0.001646523 -0.000292301 0.001640908 0.000607447 -0.007715070 0.001911218 -0.006437534 -0.004932611 0.002197848 0.003027760 0.000020945 0.000032558 0.000235862 0.000675701 -0.000774820 0.000710251 0.000929011 -0.002630827 0.001253368 0.004491611 -0.001636954 -0.000865333 0.001507837 0.001516673 0.003486173 -0.002058928 0.003134166 -0.001093008 -0.001450508 -0.002704092 0.001522128 -0.002216693 -0.000013468 -0.003938785 -0.001556613 -0.000686931 -0.009447222 -0.004429594 -0.002134847 0.000519384 0.000446496 0.000580783 -0.000440858 0.000972520 -0.000016610 -0.010414142 -0.001745833 0.001191366 0.000386517 -0.002216629 -0.001929014 -0.000081705 0.001035856 0.076668000 0.014638889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1203.51381420686 -1203.51385155398 -0.000037347116 -1203.51384991453 0.000001639446 -1203.51385191237 -0.000001997844 -1203.51385197685 -0.000000064478 -1203.51385200904 -0.000000032187 -1203.51385201208 -0.000000003041 -1203.51385201207 0.000000000006 -1203.51385201217 -0.000000000093 -1203.51385201217 0.000000000000 -1203.51385201 10 1.197621994059e+03 -7.968590000009e+03 2.984792860327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 402653184 MDV= 402442851 LenX= 402442851 LenY= 402340010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.100915 0.107771 0.115133 0.116702 0.118394 0.120262 0.124133 0.127415 0.131801 0.132134 0.133094 0.138437 0.143731 0.148063 0.153850 0.158644 0.164316 0.167617 0.173214 0.174358 0.176763 0.180996 0.185447 0.189282 0.196147 0.197528 0.201359 0.206439 0.208692 0.208920 0.213619 0.216691 0.225922 0.232584 0.233446 0.241982 0.247002 0.250267 0.253751 0.257986 0.267917 0.271665 0.277784 0.279417 0.284476 0.286332 0.294021 0.301752 0.306679 0.309649 0.317979 0.320555 0.322640 0.328530 0.334306 0.339718 0.341592 0.346391 0.348934 0.351566 0.357092 0.360553 0.364103 0.368797 0.371515 0.377696 0.380392 0.381260 0.382991 0.389927 0.395871 0.399059 0.405003 0.410619 0.415563 0.419432 0.427971 0.439084 0.448139 0.459398 0.463946 0.470327 0.472084 0.480599 0.486429 0.502304 0.504843 0.509258 0.515377 0.515758 0.525926 0.538187 0.543688 0.557832 0.559692 0.564738 0.583862 0.598258 0.599581 0.605668 0.611401 0.618452 0.626873 0.630118 0.645013 0.653179 0.663805 0.669056 0.683574 0.687092 0.702341 0.710853 0.718138 0.733904 0.740441 0.747173 0.755378 0.768476 0.776596 0.789235 0.808461 0.824530 0.848424 0.857511 0.869872 0.874656 0.901803 0.905638 0.919756 0.923553 0.929246 0.940802 0.942483 0.951206 0.964079 0.966937 0.977809 0.986942 0.995003 1.005095 1.017937 1.028153 1.043609 1.050328 1.072554 1.075254 1.089302 1.104442 1.119836 1.123097 1.133200 1.143749 1.149867 1.154287 1.164126 1.175213 1.177932 1.192785 1.208935 1.216735 1.222485 1.242365 1.256672 1.273893 1.289651 1.296123 1.310098 1.319591 1.353076 1.402604 1.410212 1.432519 1.468350 1.492873 1.506217 1.514245 1.595843 1.631604 1.744702 1.805098 22.290451 22.400609 22.506807 22.513321 22.537904 22.558918 22.568403 22.573511 22.585776 22.598852 22.611152 22.634054 22.646500 22.655621 22.677288 22.684415 22.695507 22.711866 22.723117 22.777721 22.791989 31.303606 31.524489 31.563773 41.458653 41.551537 41.600092 29.116403 29.116571 29.116813 22.047354 22.045025 22.050239 15.954824 15.959575 15.955090 15.955209 15.953932 15.953981 15.952301 15.957193 15.955386 15.958036 15.953943 15.955324 15.954088 15.954811 15.953937 15.954020 15.955369 15.957991 15.955218 15.957609 15.954435 2.518816 2.837559 2.369393 2.066937 1.752785 1.484127 1.563731 1.533622 1.550034 1.606199 1.672678 1.628156 1.600242 1.381011 1.608045 1.420973 1.977790 1.571900 1.638757 1.498112 1.507833 1.534923 1.472899 1.559220 1.816346 1.661654 1.515283 1.422745 1.261214 1.794063 1.705057 1.534051 1.232210 1.322221 1.308368 1.254177 1.322715 1.349183 1.285957 1.237680 1.312392 1.218487 1.362245 1.499029 1.212378 1.137077 1.585969 1.377941 1.133339 1.080140 1.254381 1.197465 1.233956 1.303839 1.379952 1.219591 1.374197 1.398159 1.489983 1.458915 1.295729 2.448256 1.475496 2.159563 1.399894 2.411662 1.535398 1.222822 2.136318 1.887556 1.675530 2.778093 1.724828 1.457798 1.481458 1.479038 1.936645 2.612431 1.484093 1.467068 1.351707 1.270814 1.428530 1.541553 1.249907 1.400378 1.584709 1.262771 1.278015 1.469258 1.254830 1.416194 1.283408 1.276653 1.287463 1.377625 1.365702 1.591896 1.319796 1.492117 1.447348 1.539299 1.704583 1.343069 1.508834 1.334171 1.538755 1.272636 1.565503 1.436186 1.428947 1.494406 1.702506 1.539435 1.410704 1.531080 1.255812 1.305027 1.602180 1.561629 1.432730 1.558800 1.867071 1.404642 1.638531 1.252983 1.727976 1.693041 1.518937 1.431561 1.550375 1.622372 1.675871 1.644440 1.737940 1.281948 1.655659 1.493172 1.500736 1.481694 1.931680 1.575242 1.833093 1.846140 1.777317 1.711574 1.794557 2.210222 2.010142 1.992513 1.752668 2.398702 2.306238 1.907934 1.902971 2.050927 1.807548 2.202558 2.045678 1.981583 1.978339 2.134121 2.179128 2.094717 2.115893 2.124185 2.079768 2.220510 2.334087 2.159409 2.422952 1.841433 2.271611 2.218025 1.824307 2.038434 2.167387 2.128746 2.106364 2.260703 2.206915 2.007976 2.143013 2.205979 2.276558 2.241700 2.923368 2.947819 2.268193 2.317413 2.361017 2.083828 2.164141 2.188683 2.558092 2.293512 2.328220 2.551434 2.246351 2.374067 2.388253 2.401940 2.325269 2.524290 2.409789 2.437380 2.460140 2.705281 2.462638 2.472134 2.636230 2.593044 2.893804 2.869498 2.779117 2.913844 2.922324 2.894297 2.938901 2.746246 2.808295 2.869542 2.807158 2.819639 2.927626 2.914065 2.866600 2.789816 2.846222 2.791466 2.836334 2.819972 2.733412 2.731364 2.664882 2.657504 2.728179 2.679746 2.871841 2.665919 2.651997 2.699768 2.801297 2.996395 2.698525 3.111958 2.824359 2.800805 2.883363 2.851440 3.158141 2.737970 2.870490 2.875675 3.363105 3.438590 2.955876 3.326626 3.020931 3.650784 3.122306 3.145616 4.262272 4.745189 5.336613 5.215600 57.411318 57.406690 57.410910 57.399087 57.413110 57.401174 57.403656 57.406747 57.406203 57.396447 57.399337 57.392310 57.389616 57.389042 57.397998 57.398929 57.396013 57.403776 57.394019 57.389091 57.387828 80.069193 80.071981 80.071436 105.849179 105.839096 105.840493 1.197621994059D+03 PT23023.500S 2018-04-10T10:23:53.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|52 H 1S|2S 1.13259 0.85894 0.97941 0.91640 1.00621 1.26754 1.08003 0.28630 0.39595 0.27766 1.13260 0.85891 0.98320 0.91096 1.14975 1.20413 0.99532 0.35587 0.34509 0.23527 1.13241 0.85924 0.96511 0.85830 1.20461 1.17333 1.03974 0.35588 0.32753 0.30273 1.15920 0.83092 0.81263 0.78739 0.99374 0.99282 1.08933 0.17926 0.10103 0.30093 1.15959 0.83051 0.90848 0.55428 0.96783 1.02848 0.95506 0.21485 0.19210 0.08051 1.15953 0.83078 0.84215 0.75948 0.88462 1.18466 0.90056 0.07716 0.39708 0.05457 1.17422 0.81383 0.70637 0.79085 0.91781 0.88604 0.85795 0.21262 0.08376 0.06614 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0.93240 0.90915 0.77966 0.15738 0.10999 0.18776 1.17436 0.81414 0.73209 0.64662 0.79677 0.92262 0.90236 0.01237 0.22916 0.15935 1.17436 0.81408 0.75264 0.52929 0.91096 0.89102 0.82804 0.00171 0.18108 0.18627 1.17439 0.81408 0.75626 0.52298 0.92433 0.91311 0.78257 0.11933 0.01566 0.21784 1.17437 0.81406 0.75285 0.55754 0.92169 0.87380 0.82955 0.03987 0.11777 0.19192 1.17437 0.81411 0.75426 0.53365 0.90441 0.93023 0.79186 -0.01219 0.14658 0.21069 1.17429 0.81430 0.73536 0.68981 0.93758 0.90655 0.83645 0.21568 0.18826 0.12590 1.17430 0.81431 0.73581 0.68271 0.87153 0.94002 0.86574 0.16608 0.21965 0.16028 0.49594 0.23543 0.51097 0.24398 0.50710 0.23852 0.51238 0.24868 0.51321 0.23761 0.50625 0.23296 0.51044 0.23242 0.51423 0.21790 0.50637 0.23440 0.50715 0.23874 0.51935 0.22844 0.51766 0.23627 0.51346 0.21371 0.51601 0.26663 0.51129 0.24610 0.51851 0.24442 0.51818 0.24642 0.51840 0.24730 0.51815 0.24206 0.51502 0.28158 0.51439 0.25908 0.51579 0.25298 0.51622 0.28227 0.51553 0.25814 0.51406 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0.21669 0.22592 0.23258 0.23345 0.24198 0.24700 0.25027 0.25375 0.25799 0.26792 0.27167 0.27778 0.27942 0.28448 0.28633 0.29402 0.30175 0.30668 0.30965 0.31798 0.32056 0.32264 0.32853 0.33431 0.33972 0.34159 0.34639 0.34893 0.35157 0.35709 0.36055 0.36410 0.36880 0.37151 0.37770 0.38039 0.38126 0.38299 0.38993 0.39587 0.39906 0.40500 0.41062 0.41556 0.41943 0.42797 0.43908 0.44814 0.45940 0.46395 0.47033 0.47208 0.48060 0.48643 0.50230 0.50484 0.50926 0.51538 0.51576 0.52593 0.53819 0.54369 0.55783 0.55969 0.56474 0.58386 0.59826 0.59958 0.60567 0.61140 0.61845 0.62687 0.63012 0.64501 0.65318 0.66380 0.66906 0.68357 0.68709 0.70234 0.71085 0.71814 0.73390 0.74044 0.74717 0.75538 0.76848 0.77660 0.78924 0.80846 0.82453 0.84842 0.85751 0.86987 0.87466 0.90180 0.90564 0.91976 0.92355 0.92925 0.94080 0.94248 0.95121 0.96408 0.96694 0.97781 0.98694 0.99500 1.00509 1.01794 1.02815 1.04361 1.05033 1.07255 1.07525 1.08930 1.10444 1.11984 1.12310 1.13320 1.14375 1.14987 1.15429 1.16413 1.17521 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|52 H 1S|2S 1.13274 0.85884 0.98800 0.93855 0.92930 1.32776 1.03438 0.24027 0.44127 0.33572 1.13276 0.85881 0.99257 0.93273 1.12296 1.16241 1.00210 0.33346 0.32951 0.31610 1.13250 0.85916 0.96778 0.88160 1.18610 1.16276 1.02906 0.35520 0.34567 0.34155 1.15920 0.83094 0.81344 0.78324 0.99644 0.98488 1.09347 0.17759 0.07624 0.31131 1.15979 0.83041 0.90680 0.62725 0.93402 1.00679 0.93160 0.11006 0.17034 0.21754 1.15937 0.83099 0.83004 0.72261 0.88994 1.11111 1.01462 0.06057 0.28183 0.19132 1.17425 0.81383 0.70856 0.78961 0.92853 0.87808 0.84175 0.20406 0.08717 0.06238 1.17459 0.81374 0.74712 0.51037 0.90061 0.69924 0.88165 -0.01308 -0.00076 0.00528 1.17436 0.81379 0.74964 0.39566 0.88615 0.86229 0.84195 -0.24686 0.03185 0.06432 1.17439 0.81376 0.75144 0.43201 0.91460 0.88047 0.78547 -0.19218 -0.20038 0.16897 1.17436 0.81380 0.75672 0.39531 0.92078 0.81883 0.83272 -0.05023 0.06316 0.08162 1.17421 0.81425 0.72438 0.71744 0.88715 0.91570 0.91902 0.16035 0.18603 0.21102 1.17417 0.81421 0.72089 0.73538 0.88000 0.94369 0.91302 0.12505 0.21938 0.19474 1.17432 0.81371 0.75016 0.49088 0.88927 0.91866 0.80489 -0.06345 -0.09681 0.19360 1.17448 0.81375 0.78169 0.33987 0.88528 0.82917 0.78496 0.13901 0.15429 0.16113 1.17440 0.81398 0.75516 0.56646 0.94110 0.85365 0.81775 0.22346 0.11632 0.16015 1.17436 0.81408 0.73759 0.65469 0.75487 0.95054 0.91846 0.02838 0.21582 0.18198 1.17438 0.81397 0.75371 0.54847 0.91924 0.91689 0.78103 0.18764 0.11882 0.22011 1.17434 0.81398 0.75055 0.54795 0.93329 0.86936 0.82510 0.16024 0.09525 0.14195 1.17440 0.81394 0.75549 0.57061 0.94291 0.90433 0.75809 0.14572 0.09927 0.19782 1.17435 0.81417 0.73290 0.63447 0.82147 0.93784 0.86550 0.02420 0.22360 0.12754 1.17439 0.81412 0.75352 0.53657 0.90986 0.87347 0.82828 0.00585 0.17866 0.18234 1.17442 0.81411 0.75639 0.53366 0.92859 0.90847 0.76522 0.10582 0.02698 0.22527 1.17440 0.81408 0.75317 0.56637 0.91973 0.86018 0.82779 0.02068 0.13684 0.19005 1.17440 0.81413 0.75405 0.54643 0.90486 0.92960 0.77471 -0.02246 0.14614 0.22528 1.17429 0.81433 0.73394 0.69538 0.95888 0.83297 0.88426 0.22977 0.13152 0.17205 1.17431 0.81435 0.73483 0.68365 0.83350 0.93483 0.90309 0.12822 0.21720 0.19660 0.51296 0.21948 0.50911 0.25596 0.50682 0.24906 0.50875 0.25068 0.51120 0.23258 0.50825 0.25373 0.50880 0.24770 0.51486 0.23034 0.50939 0.22357 0.51464 0.23715 0.51645 0.23936 0.51769 0.23981 0.51166 0.21090 0.51923 0.27627 0.51133 0.25397 0.51513 0.24893 0.51537 0.25060 0.51544 0.25186 0.51509 0.24791 0.50886 0.29950 0.51369 0.26519 0.51261 0.23331 0.50927 0.30127 0.51431 0.26250 0.51303 0.26185 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N N N 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 -0.226816 -0.183419 -0.261390 -0.226757 0.105414 -0.092393 -0.488225 0.281245 0.426850 0.471455 0.192920 -0.709556 -0.720541 0.124756 -0.063640 -0.422423 -0.430759 -0.434281 -0.312005 -0.362575 -0.356025 -0.257048 -0.238918 -0.263293 -0.247155 -0.627390 -0.620572 0.267551 0.234931 0.244121 0.240570 0.256222 0.238019 0.243506 0.254802 0.267041 0.248207 0.244188 0.242504 0.277435 0.204501 0.234696 0.235934 0.234024 0.232694 0.237005 0.191640 0.221116 0.254075 0.189458 0.223185 0.225116 0.00000 -1.00757825e-01 -8.41169980e-01 -1.02644118e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2561 -2.1380 -2.6090 3.3828 -148.1764 -167.1888 -158.6817 -13.3055 2.5826 -7.2745 9.8392 -9.1732 -0.6661 -13.3055 2.5826 -7.2745 -8.8252 -86.7977 22.1218 -1.6784 -58.3685 -28.6202 12.4192 -1.0693 -76.6276 -1.7121 -6814.7775 -3749.7760 -2021.1205 -364.5430 -147.4716 -458.6294 -81.4191 -58.9574 -72.7046 -1878.2724 -1489.9605 -952.4195 -49.6740 -125.8238 -112.7918 0 -1203.513852 5.157E-9 3.071E-5 7.3152185,-6.8200187,-0.4951997,-9.8922781,1.9200983,-5.4084077 C01 [X(C21H25N3O3)] -0.1007578 -0.84117 -1.0264412 @ 0.000042424 0.000000514 -0.000028378 -0.000004625 0.000008910 -0.000008283 -0.000002281 -0.000097746 0.000030580 0.000009502 0.000069409 -0.000016084 0.000030317 0.000091597 0.000035088 0.000014948 0.000037880 0.000055847 0.000084651 0.000044112 -0.000019689 -0.000000558 -0.000172160 0.000109312 -0.000032681 0.000009130 -0.000037152 -0.000004619 -0.000042802 0.000014769 -0.000015701 -0.000047440 0.000006684 -0.000039377 0.000051492 -0.000056243 -0.000052995 0.000005960 -0.000039234 -0.000000951 0.000015372 -0.000020124 0.000035204 0.000045060 -0.000004781 0.000008684 -0.000012562 0.000001141 -0.000033942 0.000002184 -0.000019479 -0.000019607 -0.000005037 0.000002053 0.000011197 -0.000007160 0.000031545 0.000011038 0.000000435 -0.000003707 0.000064574 0.000025851 -0.000060671 -0.000002386 0.000002076 -0.000009132 0.000011093 -0.000010149 -0.000006843 -0.000000086 0.000013634 -0.000005749 -0.000007998 -0.000005727 0.000000204 -0.000056251 -0.000025278 0.000023559 -0.000114490 0.000019961 -0.000027015 -0.000029852 0.000006787 0.000002530 0.000008458 -0.000003753 0.000008289 -0.000021108 0.000002795 -0.000009919 0.000012274 0.000006187 0.000008954 0.000012785 -0.000011725 -0.000002077 0.000015903 -0.000019337 0.000014692 -0.000004748 -0.000005736 0.000006709 -0.000007852 -0.000005808 0.000007399 -0.000009861 0.000018801 -0.000010218 0.000003482 -0.000001451 -0.000002234 0.000005196 0.000005586 0.000004656 -0.000013372 -0.000004321 0.000000932 -0.000008397 -0.000000080 0.000004398 0.000009303 0.000005853 0.000010099 -0.000006909 -0.000000867 0.000013832 0.000005390 0.000001985 0.000004144 0.000001064 0.000001934 0.000001668 -0.000003431 0.000000178 0.000003942 -0.000005360 -0.000001603 -0.000005447 0.000017948 -0.000007694 -0.000022254 0.000018005 0.000012315 -0.000005299 0.000002205 -0.000000009 0.000007249 0.000019075 -0.000013179 -0.000005919 0.000018465 0.000000852 0.000013931 0.000026254 -0.000005223 0.000001726 342.24299999999977 AuxInfo=1/0/N:12,13,26,27,23,25,22,24,18,20,16,19,21,17,10,14,9,11,7,15,8,6,4,5,3,1,2/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,25.1,26.1,27.1/rA:52O1O1O1NNNCCC3C3C3CCC3C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5s7;s7;s7;s4s9;s8;s8;s10;s3s4s14;s9;s4;s10;s11;s14;s6s17;s16;s18;s19s22;s20s23;s6;s6;s7;s12;s12;s12;s13;s13;s13;s16;s17;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000292154 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H25N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.24299999999977 0 1 AuxInfo=1/0/N:12,13,26,27,23,25,22,24,18,20,16,19,21,17,10,14,9,11,7,15,8,6,4,5,3,1,2/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,25.1,26.1,27.1/rA:52O1O1O1NNNCCC3C3C3CCC3C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5s7;s7;s7;s4s9;s8;s8;s10;s3s4s14;s9;s4;s10;s11;s14;s6s17;s16;s18;s19s22;s20s23;s6;s6;s7;s12;s12;s12;s13;s13;s13;s16;s17;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6462.inp" -scrdir="/scratch/" chk=000292154-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 000292154 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000287 0.000066 0.075664 0.022002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.391996e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2582.6612931979 320 748 320 98 98 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 52 52 52 1.00e+00 60 F C21H25N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.24299999999977 AuxInfo=1/0/N:12,13,26,27,23,25,22,24,18,20,16,19,21,17,10,14,9,11,7,15,8,6,4,5,3,1,2/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,25.1,26.1,27.1/rA:52O1O1O1NNNCCC3C3C3CCC3C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s5s7;s7;s7;s4s9;s8;s8;s10;s3s4s14;s9;s4;s10;s11;s14;s6s17;s16;s18;s19s22;s20s23;s6;s6;s7;s12;s12;s12;s13;s13;s13;s16;s17;s17;s18;s19;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2451404 0.1491092 0.1243011 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= 22578 NPrTT= 115123 LenC2= 19645 LenP2D= 60793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.97D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 310 310 310 310 310 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1202.89101015277 -1202.99913473685 -0.108124584087 -1201.24271009344 1.756424643410 -1203.23484908754 -1.992138994092 -1202.61719433395 0.617654753586 -1203.46755702237 -0.850362688415 -1203.50108522460 -0.033528202233 -1203.50469898593 -0.003613761335 -1203.51263348426 -0.007934498322 -1203.51343352644 -0.000800042181 -1203.51379009974 -0.000356573304 -1203.51395380022 -0.000163700479 -1203.51397853492 -0.000024734703 -1203.51398330032 -0.000004765393 -1203.51388577763 0.000097522692 -1203.51389447673 -0.000008699107 -1203.51389022909 0.000004247645 -1203.51389508406 -0.000004854977 -1203.51389577597 -0.000000691902 -1203.51389587045 -0.000000094488 -1203.51389587388 -0.000000003422 -1203.51389587423 -0.000000000357 -1203.51389587426 -0.000000000025 -1203.51389587436 -0.000000000104 -1203.51389587 24 1.197621866523e+03 -7.968590303482e+03 2.984793247886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 402653184 MDV= 402442319 LenX= 402442319 LenY= 402339478 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652340 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= 760000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 5.56D+02 8.43D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 5.28D+02 8.43D+00. 156 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 8.12D-01 6.54D-02. 156 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 3.77D-04 1.36D-03. 100 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 5.56D-08 1.74D-05. 11 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 4.92D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 3.36D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 738 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.927 -5.208 282.440 18.313 14.496 199.604 562.242 4.725 539.909 85.684 35.490 371.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14843.500S 2018-04-10T11:26:05.000+02:00 -18.80640 -18.80338 -18.74080 -14.20168 -14.05278 -13.98897 -10.00969 -9.98491 -9.96563 -9.93992 -9.93900 -9.93356 -9.93333 -9.93297 -9.92343 -9.92262 -9.92079 -9.92013 -9.91913 -9.91889 -9.91833 -9.91589 -9.91455 -9.91050 -9.90712 -9.90162 -9.89794 -1.11135 -0.95804 -0.95724 -0.87306 -0.83356 -0.80911 -0.78807 -0.77654 -0.72541 -0.70592 -0.69436 -0.69093 -0.67631 -0.64137 -0.63764 -0.63205 -0.62600 -0.61029 -0.58296 -0.56293 -0.55591 -0.55368 -0.52453 -0.51376 -0.50923 -0.48642 -0.47049 -0.46549 -0.46130 -0.44991 -0.44366 -0.43924 -0.43131 -0.42119 -0.42053 -0.41707 -0.40988 -0.40035 -0.39700 -0.39011 -0.38521 -0.38058 -0.37840 -0.37024 -0.36551 -0.35792 -0.35578 -0.35167 -0.34648 -0.34250 -0.33979 -0.33503 -0.33237 -0.32562 -0.32351 -0.31874 -0.31617 -0.31288 -0.30987 -0.30889 -0.29901 -0.27223 -0.26270 -0.25317 -0.24408 -0.24074 -0.23877 -0.23408 -0.21341 -0.20256 -0.15893 -0.12658 -0.07988 -0.06001 -0.05271 -0.04422 -0.00485 0.03018 0.05978 0.06981 0.07212 0.07832 0.08483 0.08944 0.09329 0.09773 0.10091 0.10777 0.11514 0.11671 0.11841 0.12025 0.12414 0.12740 0.13180 0.13214 0.13309 0.13843 0.14373 0.14805 0.15385 0.15863 0.16431 0.16761 0.17321 0.17435 0.17676 0.18099 0.18543 0.18929 0.19617 0.19753 0.20136 0.20645 0.20871 0.20893 0.21361 0.21670 0.22593 0.23257 0.23344 0.24196 0.24700 0.25026 0.25379 0.25798 0.26793 0.27173 0.27780 0.27944 0.28450 0.28634 0.29402 0.30174 0.30663 0.30966 0.31799 0.32056 0.32262 0.32853 0.33429 0.33972 0.34158 0.34639 0.34894 0.35157 0.35710 0.36056 0.36409 0.36880 0.37154 0.37768 0.38039 0.38127 0.38301 0.38993 0.39589 0.39904 0.40501 0.41061 0.41558 0.41946 0.42797 0.43908 0.44813 0.45940 0.46395 0.47033 0.47209 0.48061 0.48645 0.50235 0.50487 0.50925 0.51538 0.51577 0.52592 0.53817 0.54371 0.55784 0.55968 0.56475 0.58386 0.59827 0.59960 0.60567 0.61142 0.61845 0.62684 0.63013 0.64501 0.65314 0.66383 0.66903 0.68358 0.68705 0.70234 0.71085 0.71813 0.73390 0.74043 0.74723 0.75540 0.76845 0.77658 0.78923 0.80847 0.82452 0.84842 0.85752 0.86990 0.87466 0.90180 0.90568 0.91977 0.92356 0.92925 0.94079 0.94247 0.95120 0.96407 0.96694 0.97783 0.98697 0.99502 1.00510 1.01792 1.02815 1.04359 1.05031 1.07255 1.07526 1.08930 1.10445 1.11983 1.12311 1.13321 1.14376 1.14988 1.15430 1.16414 1.17522 1.17794 1.19285 1.20894 1.21675 1.22249 1.24237 1.25666 1.27389 1.28963 1.29615 1.31009 1.31960 1.35307 1.40261 1.41024 1.43251 1.46835 1.49289 1.50623 1.51425 1.59580 1.63157 1.74469 1.80510 22.29045 22.40061 22.50681 22.51332 22.53790 22.55892 22.56841 22.57352 22.58578 22.59886 22.61116 22.63405 22.64650 22.65562 22.67729 22.68442 22.69551 22.71187 22.72312 22.77772 22.79199 31.30361 31.52450 31.56376 41.45866 41.55154 41.60011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N N N 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 -0.226825 -0.183429 -0.261441 -0.226604 0.105507 -0.092536 -0.488597 0.281306 0.427289 0.471506 0.192451 -0.709526 -0.720688 0.125069 -0.063590 -0.422765 -0.430643 -0.434398 -0.311912 -0.362678 -0.356019 -0.256939 -0.238838 -0.263399 -0.247227 -0.627315 -0.620623 0.267602 0.234934 0.244126 0.240580 0.256253 0.238077 0.243557 0.254893 0.267015 0.248198 0.244171 0.242489 0.277478 0.204497 0.234721 0.235911 0.233979 0.232761 0.237032 0.191655 0.221109 0.254075 0.189450 0.223174 0.225126 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 N N N C C C C C C C C C C C C C C C C C C C C C -0.226825 -0.183429 -0.261441 -0.226604 0.105507 -0.092536 -0.220995 0.281306 0.427289 0.471506 0.192451 0.010115 0.017200 0.125069 -0.063590 -0.167872 0.084570 -0.190226 -0.069423 -0.085200 0.083199 -0.021029 -0.004859 -0.030638 -0.010195 0.039523 0.017128 0.00000 3.01639037e-01 8.07239866e-01 -1.01384813e+00 2.91926959e+02 -5.20767786e+00 2.82439795e+02 1.83133061e+01 1.44961867e+01 1.99604112e+02 -6.6603 -0.0005 0.0004 0.0006 3.1485 5.6688 25.8666 30.8432 32.8958 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7698 30.7812 32.8498 45.0242 52.5717 61.2479 78.1581 97.5207 103.4849 116.9162 132.0541 157.8158 169.1681 182.4694 215.7471 220.4547 230.7831 245.1736 252.2040 260.7103 276.2054 305.4358 309.5029 313.0148 323.1780 334.4892 342.6003 354.0583 375.4558 405.0352 411.6448 421.1919 434.4783 440.5834 478.8177 487.9550 505.1473 520.5628 543.9744 576.4401 600.2601 624.9356 643.4340 652.4181 677.3655 694.4711 702.5517 731.8281 749.4668 761.1513 764.3831 766.0452 786.4038 796.3957 831.1782 848.5554 860.5788 874.0267 891.7197 901.0159 936.1645 952.4083 961.2614 971.0276 986.6468 988.1628 998.2476 1011.7010 1023.4199 1037.2993 1045.7145 1049.8567 1053.9804 1071.4733 1088.0896 1093.1149 1117.5473 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