Gaussian 09 GINC-KIMIK2077 CBGUSER 000130577 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2181999999998 0 1 AuxInfo=1/0/N:14,9,19,20,21,22,15,13,12,18,16,11,7,8,10,17,23,24,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,16.3,17.3,18.3,24.1/rA:54OO1NNNNCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s3;s4s8;s5s9;s4;s13;s6s14;s5;s10;s6s16;s17;s17;s19;s20;s21s22;s1s2s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;s5;s18;s18;s6;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7696.inp" -scrdir="/scratch/" chk=000130577.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 000130577 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 16 16 14 14 14 14 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 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 2 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 54 24 7 8 10 11 13 41 12 16 46 15 18 49 9 25 26 11 27 28 12 29 30 17 31 32 33 34 35 36 14 37 38 15 39 40 42 43 18 44 45 19 20 47 48 21 50 22 51 23 52 23 53 24 1.3612 0.9811 1.2355 1.4738 1.4788 1.4679 1.4622 1.4619 1.0194 1.4619 1.467 1.02 1.4585 1.4597 1.0196 1.5411 1.0983 1.0955 1.5388 1.0988 1.0947 1.5358 1.0959 1.0983 1.5057 1.0985 1.0957 1.097 1.0953 1.0952 1.0967 1.5372 1.0967 1.0966 1.5358 1.0974 1.0978 1.0962 1.0967 1.535 1.0973 1.0967 1.3878 1.3878 1.0962 1.0962 1.3948 1.086 1.3949 1.0863 1.3948 1.087 1.3949 1.0864 1.4543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 24 7 7 8 11 11 13 12 12 16 15 15 18 3 3 3 9 9 25 3 3 3 11 11 27 7 7 7 12 12 29 3 3 3 17 17 31 4 4 4 8 8 33 5 5 5 9 9 35 4 4 4 14 14 37 13 13 13 15 15 39 6 6 6 14 14 42 5 5 5 18 18 44 10 10 19 6 6 6 16 16 47 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 1 2 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 54 8 10 10 13 41 41 16 46 46 18 49 49 9 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 17 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 14 42 43 42 43 43 18 44 45 44 45 45 19 20 20 16 47 48 47 48 48 21 50 50 22 51 51 23 52 52 23 53 53 22 24 24 2 23 23 111.8392 111.5905 111.0411 109.1079 111.7835 110.0256 109.9565 113.0235 109.0145 108.8341 112.3963 109.6948 109.0622 115.6815 110.0233 109.9343 108.5552 106.0698 106.0918 114.5235 109.8736 113.1872 108.6629 104.7354 105.322 114.9138 111.2382 107.0742 110.407 107.2772 105.3424 111.8727 110.1517 111.0674 110.1369 106.4093 107.0321 110.6159 109.8995 110.4827 108.621 110.172 106.9625 112.0393 110.9759 109.4388 108.5304 108.0868 107.6284 111.9218 110.4097 109.4174 108.8329 108.5311 107.6129 114.6286 107.8078 110.039 107.7418 110.0354 106.1969 111.3265 109.4364 110.707 108.6745 108.8619 107.7427 114.5868 107.3112 110.3054 108.2354 109.769 106.2506 119.5025 119.4835 121.014 110.508 110.6922 109.7882 109.6947 108.6995 107.3837 119.4912 121.7805 118.7218 119.492 121.1821 119.3259 120.0097 118.852 121.1381 120.0035 117.5792 122.4173 119.9897 119.9953 120.015 122.1049 112.4812 125.4138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 54 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 13 13 13 41 41 41 11 11 11 41 41 41 16 16 16 46 46 46 12 12 12 46 46 46 18 18 18 49 49 49 15 15 15 49 49 49 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 31 31 32 32 4 4 4 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 5 5 5 44 44 44 45 45 45 10 10 20 20 10 10 19 19 17 17 50 50 17 17 51 51 19 19 52 52 20 20 53 53 21 21 22 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 2 23 9 25 26 9 25 26 11 27 28 11 27 28 17 31 32 17 31 32 8 33 34 8 33 34 14 37 38 14 37 38 9 35 36 9 35 36 18 44 45 18 44 45 14 42 43 14 42 43 16 47 48 16 47 48 12 29 30 12 29 30 12 29 30 4 33 34 4 33 34 4 33 34 5 35 36 5 35 36 5 35 36 19 20 19 20 19 20 15 39 40 15 39 40 15 39 40 6 42 43 6 42 43 6 42 43 6 47 48 6 47 48 6 47 48 21 50 21 50 22 51 22 51 23 52 23 52 23 53 23 53 22 24 22 24 21 24 21 24 1 2 1 2 -0.0215 -179.9731 -170.3713 66.1891 -50.297 67.6615 -55.7781 -172.2642 71.4849 -51.1249 -168.5443 -165.4398 71.9504 -45.469 179.9978 57.1453 -61.2608 56.5954 -66.2571 175.3367 -177.4803 62.5863 -55.2164 60.0492 -59.8841 -177.6868 175.9807 54.5799 -63.6807 -61.5094 177.0898 58.8292 -176.5172 61.9896 -56.6463 -55.3552 -176.8484 64.5157 -68.0477 171.7496 56.4174 170.6883 50.4855 -64.8467 -173.9105 65.9394 -52.672 -52.3971 -172.5473 68.8414 175.2411 53.512 -64.8675 53.3674 -68.3617 173.2588 65.2118 -61.1579 -175.7607 -170.5817 63.0486 -51.5541 -56.9436 176.6866 62.0839 55.1549 175.8523 -67.2907 178.418 -60.8846 55.9724 -69.4199 51.2775 168.1344 -71.5906 51.2977 167.7514 55.2051 178.0934 -65.4529 169.4952 -67.6164 48.8372 44.997 -135.0045 167.8579 -12.1436 -76.4708 103.5277 -69.8191 170.2238 54.8186 52.4864 -67.4707 177.1241 169.3269 49.3698 -66.0354 67.004 -172.3968 -55.3061 -173.0022 -52.403 64.6877 -57.6356 62.9636 -179.9457 -53.0251 69.2906 -173.569 66.6634 -171.021 -53.8806 -177.7737 -55.458 61.6824 179.9875 0.9311 -0.011 -179.0673 -179.9893 -0.0528 0.0092 179.9457 0.0044 -179.8213 179.0897 -0.736 -0.0008 -179.9973 -179.9385 0.065 0.0038 179.9369 179.8255 -0.2414 -0.0057 -179.9387 179.9907 0.0576 179.9434 -0.0063 -0.1235 179.9268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18196 LenP2D= 55803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.18D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00302 0.00352 0.00402 0.00508 0.00589 0.00652 0.00737 0.00902 0.01089 0.01288 0.01369 0.01512 0.01708 0.01900 0.01922 0.02053 0.02129 0.02155 0.02160 0.02166 0.02178 0.02204 0.02205 0.02232 0.02411 0.02601 0.02823 0.03120 0.03396 0.03578 0.03656 0.04090 0.04165 0.04371 0.04509 0.04604 0.04800 0.04886 0.05178 0.05354 0.05424 0.05438 0.05468 0.05523 0.05851 0.06009 0.06143 0.06305 0.06612 0.06852 0.07403 0.08526 0.08618 0.08989 0.09214 0.09288 0.09318 0.09337 0.09370 0.09462 0.09688 0.09865 0.09925 0.10149 0.11659 0.12229 0.12282 0.12542 0.12738 0.12793 0.12911 0.13091 0.13264 0.13859 0.14122 0.14844 0.15299 0.15661 0.15955 0.16004 0.16038 0.16269 0.18658 0.20499 0.20972 0.21777 0.21949 0.22041 0.22221 0.22458 0.22855 0.22928 0.23621 0.23987 0.24843 0.25029 0.25160 0.26203 0.26717 0.27678 0.28554 0.28638 0.28739 0.29010 0.30126 0.30678 0.32472 0.33016 0.33491 0.33839 0.33895 0.33906 0.33919 0.33948 0.33982 0.34003 0.34025 0.34054 0.34060 0.34065 0.34090 0.34102 0.34115 0.34161 0.34191 0.34197 0.34246 0.34273 0.34307 0.34373 0.35163 0.35214 0.35237 0.35444 0.35699 0.36056 0.36285 0.36482 0.36926 0.37264 0.37863 0.38559 0.40375 0.42410 0.43106 0.44323 0.44363 0.44540 0.45820 0.46429 0.47805 0.48902 0.51163 0.51529 0.88964 RFO step: Lambda=-6.26096803D-08. 1 2 0.00176990 0.00000097 0.00000069 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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-0.00051 -0.00045 -0.00049 -0.00043 -0.00036 -0.00040 -0.00011 0.00014 -0.00009 -0.00005 0.00019 -0.00003 -0.00005 0.00019 -0.00004 0.00040 0.00041 0.00010 0.00011 -0.00039 -0.00045 -0.00009 -0.00015 -0.00002 -0.00004 -0.00003 -0.00005 -0.00001 0.00000 0.00006 0.00006 -0.00007 -0.00010 -0.00006 -0.00008 0.00009 0.00011 0.00008 0.00011 0.00008 -0.00022 0.00005 -0.00025 2.66404 1.87945 2.37360 2.78996 2.79529 2.79036 2.78236 2.79402 1.94566 2.79253 2.79751 1.94374 2.79069 2.77703 1.95804 2.92533 2.12470 2.08995 2.91763 2.11873 2.09258 2.92281 2.09857 2.09558 2.88486 2.11855 2.09211 2.11923 2.09689 2.09351 2.11987 2.91999 2.09721 2.11709 2.91776 2.09365 2.09599 2.09795 2.12491 2.91486 2.08960 2.11840 2.68683 2.67838 2.12315 2.09695 2.65882 2.07442 2.66505 2.07332 2.68749 2.06966 2.68106 2.06660 2.80395 1.88806 1.98441 2.00211 1.97072 2.01646 1.95680 1.96251 2.02755 1.94435 1.94716 1.98586 1.92305 1.95497 2.03048 1.93921 1.87388 1.88097 1.87827 1.85220 2.00411 1.95285 1.87631 1.88335 1.88312 1.85745 2.03792 1.93331 1.85147 1.90726 1.88374 1.83818 1.96011 1.96709 1.88027 1.90971 1.89152 1.85017 1.95612 1.96494 1.89650 1.86003 1.93392 1.84970 1.96894 1.89800 1.94319 1.90277 1.89082 1.85644 1.95108 1.87988 1.96158 1.90326 1.90892 1.85568 1.99186 1.88583 1.91597 1.90073 1.89813 1.86730 1.95488 1.89560 1.96254 1.90365 1.89003 1.85379 1.96357 1.87460 1.96493 1.89227 1.87944 1.88657 2.08663 2.11320 2.08316 1.94876 1.96728 1.90875 1.90773 1.88026 1.84633 2.09731 2.06542 2.12045 2.10673 2.08737 2.08906 2.09952 2.10855 2.07511 2.09067 2.11182 2.08068 2.08897 2.06830 2.12591 2.11067 1.96843 2.20408 0.00097 -3.14002 -2.79152 1.33108 -0.68711 1.18655 -0.97403 -2.99222 1.30625 -0.84812 -2.88148 -2.65670 1.47210 -0.56125 -2.73783 1.37872 -0.65618 1.23375 -0.93288 -2.96778 2.92517 0.82843 -1.21494 0.64567 -1.45107 2.78875 3.01687 0.92638 -1.11189 -0.98955 -3.08005 1.16487 -3.01738 1.15268 -0.88717 -0.76184 -2.87497 1.36837 -1.15467 3.04757 0.97285 2.87434 0.79339 -1.28133 -3.02434 1.15524 -0.89117 -0.81211 -2.91571 1.32106 -3.11494 1.01287 -1.03564 0.97280 -1.18258 3.05210 1.14441 -1.05344 -3.03948 -2.94844 1.13690 -0.84915 -0.95766 3.12768 1.14164 1.00928 -3.11708 -1.11247 -3.08289 -0.92607 1.07855 -1.08240 1.07442 3.07904 -1.46912 0.64129 2.65463 0.74165 2.85206 -1.41778 2.73201 -1.44076 0.57258 0.75391 -2.40888 2.95206 -0.21073 -1.32114 1.79925 -1.15340 3.01294 0.98238 0.92329 -1.19355 3.05907 2.94589 0.82905 -1.20152 1.23380 -2.95046 -0.94022 -2.94081 -0.84189 1.16835 -0.91171 1.18721 -3.08573 -0.94638 1.24234 -3.04249 1.12424 -2.97023 -0.97188 -3.12168 -0.93297 1.06539 3.12190 -0.01718 0.00114 -3.13795 -3.11868 0.02979 0.00176 -3.13295 -0.00254 -3.14094 3.13646 -0.00194 -0.00323 -3.13792 3.13148 -0.00322 0.00107 3.13971 3.13953 -0.00502 0.00181 -3.13673 3.13662 -0.00191 3.13916 -0.00179 -0.00545 3.13679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.007271 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.493998e-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 R55 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 54 24 7 8 10 11 13 41 12 16 46 15 18 49 9 25 26 11 27 28 12 29 30 17 31 32 33 34 35 36 14 37 38 15 39 40 42 43 18 44 45 19 20 47 48 21 50 22 51 23 52 23 53 24 1.4096 0.9946 1.2561 1.4765 1.4793 1.4767 1.4724 1.4785 1.0296 1.4777 1.4803 1.0286 1.4768 1.4697 1.0362 1.548 1.1243 1.1059 1.5439 1.1212 1.1073 1.5466 1.1105 1.1089 1.5266 1.1211 1.1071 1.1215 1.1096 1.1079 1.1218 1.5452 1.1098 1.1203 1.544 1.1079 1.1092 1.1102 1.1245 1.5425 1.1058 1.121 1.4218 1.4174 1.1235 1.1097 1.407 1.0977 1.4103 1.0972 1.4221 1.0952 1.4188 1.0936 1.4838 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 24 7 7 8 11 11 13 12 12 16 15 15 18 3 3 3 9 9 25 3 3 3 11 11 27 7 7 7 12 12 29 3 3 3 17 17 31 4 4 4 8 8 33 5 5 5 9 9 35 4 4 4 14 14 37 13 13 13 15 15 39 6 6 6 14 14 42 5 5 5 18 18 44 10 10 19 6 6 6 16 16 47 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 1 2 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 54 8 10 10 13 41 41 16 46 46 18 49 49 9 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 17 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 14 42 43 42 43 43 18 44 45 44 45 45 19 20 20 16 47 48 47 48 48 21 50 50 22 51 51 23 52 52 23 53 53 22 24 24 2 23 23 108.1809 113.6946 114.6948 112.9001 115.5374 112.1211 112.441 116.1778 111.4161 111.5819 113.7647 110.1799 111.9869 116.3333 111.1016 107.3668 107.7709 107.623 106.1298 114.8264 111.888 107.4971 107.9152 107.8934 106.4298 116.7704 110.7685 106.0777 109.281 107.9228 105.3232 112.3101 112.7011 107.7283 109.4208 108.3771 106.0071 112.078 112.5831 108.6549 106.5756 110.8086 105.9786 112.8192 108.7492 111.3333 109.0191 108.3328 106.365 111.7881 107.7133 112.3886 109.046 109.377 106.32 114.1294 108.0514 109.7761 108.8987 108.7578 106.9852 112.0165 108.6025 112.4387 109.0698 108.2946 106.2149 112.5024 107.4066 112.584 108.4155 107.6862 108.0932 119.5627 121.0717 119.3543 111.6476 112.7054 109.3655 109.3136 107.7367 105.7919 120.1673 118.3401 121.4924 120.7089 119.5934 119.6965 120.2938 120.812 118.894 119.7853 121.0031 119.2105 119.6901 118.5053 121.8043 120.9364 112.7838 126.2798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 54 54 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 13 13 13 41 41 41 11 11 11 41 41 41 16 16 16 46 46 46 12 12 12 46 46 46 18 18 18 49 49 49 15 15 15 49 49 49 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 31 31 32 32 4 4 4 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 5 5 5 44 44 44 45 45 45 10 10 20 20 10 10 19 19 17 17 50 50 17 17 51 51 19 19 52 52 20 20 53 53 21 21 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 24 24 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 2 23 9 25 26 9 25 26 11 27 28 11 27 28 17 31 32 17 31 32 8 33 34 8 33 34 14 37 38 14 37 38 9 35 36 9 35 36 18 44 45 18 44 45 14 42 43 14 42 43 16 47 48 16 47 48 12 29 30 12 29 30 12 29 30 4 33 34 4 33 34 4 33 34 5 35 36 5 35 36 5 35 36 19 20 19 20 19 20 15 39 40 15 39 40 15 39 40 6 42 43 6 42 43 6 42 43 6 47 48 6 47 48 6 47 48 21 50 21 50 22 51 22 51 23 52 23 52 23 53 23 53 22 24 22 24 21 24 21 24 1 2 1 0.0464 -179.9027 -159.9816 76.2367 -39.4019 67.9879 -55.7939 -171.4325 74.8236 -48.6205 -165.1238 -152.2809 84.275 -32.2284 -156.8411 79.017 -37.5696 70.7513 -53.3906 -169.9772 167.6378 47.4976 -69.5728 37.0292 -83.1111 159.8185 172.8722 53.0972 -63.6854 -56.6725 -176.4475 66.7699 -172.8902 66.0329 -50.8392 -43.6126 -164.6895 78.4383 -66.2209 174.5551 55.6804 164.5815 45.3575 -73.5172 -173.2524 66.2203 -51.0227 -46.5495 -167.0768 75.6801 -178.5321 57.9777 -59.3941 55.7161 -67.7742 174.854 65.6095 -60.3253 -174.1183 -168.9068 65.1584 -48.6346 -54.8332 179.2321 65.4391 57.8169 -178.6026 -63.7444 -176.645 -53.0645 61.7936 -62.0161 61.5643 176.4225 -84.1403 36.783 152.1349 42.5325 163.4558 -81.1923 156.5734 -82.5033 32.8486 43.1289 -138.103 169.0723 -12.1596 -75.7624 103.0057 -66.1026 172.6143 56.275 52.886 -68.3971 175.2635 168.7695 47.4864 -68.853 70.7202 -169.0243 -53.8436 -168.4669 -48.2114 66.9693 -52.2127 68.0428 -176.7765 -54.2171 71.1731 -174.3165 64.4169 -170.1929 -55.6825 -178.8563 -53.4661 61.0443 178.8489 -1.0079 0.0595 -179.7974 -178.665 1.7329 0.1057 -179.4965 -0.1445 -179.9605 179.7078 -0.1082 -0.1846 -179.7897 179.4171 -0.1879 0.0653 179.8976 179.8848 -0.2828 0.0987 -179.728 179.7109 -0.1158 179.8562 -0.0896 -0.3151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:14,9,19,20,21,22,15,13,12,18,16,11,7,8,10,17,23,24,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,16.3,17.3,18.3,24.1/rA:54OO1NNNNCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s3;s4s8;s5s9;s4;s13;s6s14;s5;s10;s6s16;s17;s17;s19;s20;s21s22;s1s2s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;s5;s18;s18;s6;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3110242 0.1320420 0.1194010 -13.93639 -10.02503 -9.91517 -9.91457 -9.91235 -9.91213 -9.91065 -9.90864 -9.90697 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0.02853 0.01287 -0.10483 -0.06423 -0.01639 -0.03779 -0.00581 -0.08662 -0.02988 0.02087 0.02970 0.05164 0.07768 -0.02366 0.06947 0.00360 -0.08794 0.00388 -0.01926 0.00425 -0.19484 0.12686 0.10424 0.00832 0.05333 0.12541 -0.00573 0.06153 0.04454 0.02708 -0.03346 -0.15333 0.08959 0.16348 0.04045 0.04273 0.18452 -0.12486 -0.16107 0.65213 -0.30331 -0.12823 -0.01635 0.16302 -0.07683 0.02451 -0.02900 0.09386 -0.07491 0.07530 0.08981 -0.06696 0.18908 -0.37611 0.26089 -0.02020 -0.36888 0.02451 0.00414 0.17342 0.09854 -0.05413 -0.12821 0.21145 -0.14505 0.16991 0.16943 -0.26331 -0.11438 -0.00715 -0.15370 0.00426 -0.24398 -0.22618 0.00499 -0.01078 0.03645 -0.03091 0.05545 0.01443 0.16786 0.15610 -0.21057 -0.15873 0.26937 -0.07880 -0.02232 0.00570 -0.08582 -0.01543 0.12782 -0.02130 -0.02564 0.04771 0.00767 0.49314 0.12491 0.19997 0.02050 -0.51523 -0.00231 -0.00366 -0.00177 0.00100 0.00197 0.00500 0.00427 -0.00019 0.00188 -0.00070 0.00202 0.00453 -0.00274 -0.00032 -0.00160 0.00248 0.01059 0.00004 -0.00038 0.00002 -0.00020 -0.00006 -0.02819 0.01470 0.00043 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00166 0.00028 0.00124 0.00010 0.00005 0.00003 0.00001 0.00003 0.00000 0.00071 0.00012 0.00024 -0.00001 0.00034 -0.00002 0.00000 0.00000 0.00001 0.00706 0.00925 -0.00119 0.00096 0.00041 -0.00417 0.00468 -0.01286 0.00384 -0.00662 0.00772 0.00835 -0.02643 -0.02655 0.02993 -0.05535 0.01461 0.00720 0.01786 -0.05973 -0.00325 0.00115 -0.00020 0.05743 0.01626 -0.01069 -0.01834 0.01168 0.01037 -0.02648 0.01389 -0.00896 0.00732 0.02436 0.01695 -0.03525 0.01224 0.00799 -0.01759 -0.00824 0.00302 -0.00589 -0.01623 -0.00276 -0.00610 0.08903 -0.00770 -0.02781 -0.00451 -0.00924 -0.01240 0.01093 0.00568 -0.00029 -0.00238 -0.00060 -0.00014 -0.00008 0.00071 -0.00016 -0.00097 -0.00311 -0.02846 0.00717 0.00240 -0.00430 0.00149 0.00084 0.00372 0.00585 1.39942 0.00541 -0.02632 0.09827 -0.08106 -0.04506 -0.00743 0.01937 -0.10111 0.06419 0.00191 0.03041 -0.04462 0.00623 0.11653 0.02370 -0.05182 0.04913 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0.74821 -0.09346 -0.02176 0.29142 -0.06637 0.28549 -0.46185 -0.38671 0.32313 -0.23001 0.02775 0.17914 0.38281 -0.43503 0.21722 -0.40669 -0.23605 -0.22734 -0.03784 -0.07084 -0.22153 -0.06739 0.18999 0.08232 0.00062 0.03429 -0.15556 0.16299 0.19040 -0.15311 -0.14905 0.18398 -0.01678 -0.08173 0.08872 -0.09093 -0.12080 0.09233 -0.13220 0.08470 0.02737 -0.01564 -0.15601 -0.04372 0.02329 0.01411 0.35666 -0.00872 0.06112 0.02389 -0.00561 -0.01504 -0.04266 -0.02557 -0.00856 -0.02052 0.00747 -0.01807 -0.04295 0.02216 0.00645 0.00960 -0.01589 -0.01021 0.02377 0.00052 0.00110 0.00012 0.00024 -0.00784 -0.00467 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 N 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 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.4138 -3.5648 2.2563 4.4494 -134.3763 -143.7393 -141.4462 3.0770 -3.1409 6.0465 5.4777 -3.8854 -1.5923 3.0770 -3.1409 6.0465 -166.3104 -30.3986 -14.1829 8.3425 -9.7605 19.6990 -3.7623 -6.1215 13.5922 -5.1680 -7046.0263 -2931.4223 -1834.0333 -179.5530 8.6969 83.3790 26.4619 13.7731 5.7765 -1918.7012 -1717.3093 -792.2724 47.3091 -49.8049 0.3011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:14,9,19,20,21,22,15,13,12,18,16,11,7,8,10,17,23,24,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,16.3,17.3,18.3,24.1/rA:54OO1NNNNCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s3;s4s8;s5s9;s4;s13;s6s14;s5;s10;s6s16;s17;s17;s19;s20;s21s22;s1s2s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;s5;s18;s18;s6;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2730687 0.1519831 0.1338528 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= 293 294 294 294 295 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18429 LenP2D= 56522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.59D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 294 294 294 295 295 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1071.39338174591 -1071.47697714293 -0.083595397017 -1071.57147196729 -0.094494824355 -1069.90205204075 1.669419926533 -1071.82931466166 -1.927262620912 -1071.85262464229 -0.023309980625 -1071.88372111591 -0.031096473621 -1071.88685562517 -0.003134509257 -1071.88730658519 -0.000450960023 -1071.88739602213 -0.000089436936 -1071.88739827113 -0.000002249000 -1071.88704574050 0.000352530627 -1071.88705315431 -0.000007413807 -1071.88705228740 0.000000866910 -1071.88705340455 -0.000001117152 -1071.88705342808 -0.000000023531 -1071.88705343043 -0.000000002349 -1071.88705343092 -0.000000000493 -1071.88705343089 0.000000000031 -1071.88705343089 0.000000000003 -1071.88705343 20 1.068067017643e+03 -6.886430414716e+03 2.552705277761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 402653184 MDV= 402467867 LenX= 402467867 LenY= 402377426 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. 5.56246247e-01 -1.40249537e+00 8.87695641e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 7 7 7 7 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 1 1 -0.022951808 -0.019876311 0.011929571 -0.000167621 0.032191715 -0.013441749 -0.003265464 0.005136407 0.003136619 0.012417697 -0.008835647 -0.001126079 0.002315588 0.008348437 0.004260160 -0.001909809 0.002552935 -0.008862133 0.005527967 0.006924389 -0.009919288 0.010205946 0.007081557 0.007143597 0.001129400 0.004014098 0.003635872 0.000786918 0.005506449 -0.004671446 -0.003733168 -0.009366262 -0.010203714 -0.009811075 -0.007315661 0.005684310 -0.000348675 0.011951085 -0.008912032 0.005422193 0.000733757 0.002161193 -0.013757949 0.003931209 0.003523443 -0.006102564 0.007666642 -0.005994103 0.019579052 -0.019524343 0.005658934 -0.011595021 -0.003855116 -0.002714608 0.000480099 0.018744845 -0.012501540 -0.012510083 -0.002511086 0.001883513 0.012384763 0.008486317 -0.005722998 -0.005769886 -0.017912638 0.007399300 -0.007457250 -0.001284964 0.002345261 0.009798759 -0.001017571 -0.001044613 -0.004175516 -0.013882074 0.008882658 0.002297434 0.006510815 0.003949257 -0.001787814 -0.009288214 0.013209408 -0.006614305 -0.001598825 -0.009924001 -0.006000564 -0.003071961 -0.005375921 0.004326185 -0.004877637 0.002948831 -0.006817814 -0.012780853 0.006525796 0.007462353 -0.003668002 -0.005198125 -0.005665309 -0.000167082 0.015092570 0.008366310 0.000075633 0.000111129 0.003162155 0.005822587 0.003114656 0.013478141 -0.007924370 -0.007583137 0.004585295 -0.005848586 0.001766904 0.000306600 0.009032036 0.014229177 0.003747577 0.005689361 0.004052226 -0.005746529 0.001111718 -0.003966468 -0.007473950 0.002249029 -0.007937494 0.003536327 0.005713720 -0.005123320 0.015954853 -0.002992133 0.007166569 -0.004759826 0.004364637 -0.001671194 0.013455198 -0.003158319 -0.010407086 -0.009626788 -0.003481349 -0.001370796 0.015945093 -0.006591393 0.002691462 0.003007041 0.003856202 -0.006105446 -0.014939029 -0.006203658 0.007836772 0.008838428 -0.002750279 0.001726819 0.001295209 -0.005772470 0.002918635 -0.003952517 0.005613389 -0.002060354 -0.006672223 0.004398223 -0.000724216 -0.006200020 0.007849610 -0.002422782 0.032191715 0.008254542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.91707544342 -1071.91710435007 -0.000028906652 -1071.91710424618 0.000000103887 -1071.91710453134 -0.000000285157 -1071.91710454504 -0.000000013699 -1071.91710454989 -0.000000004847 -1071.91710455019 -0.000000000298 -1071.91710455019 -0.000000000008 -1071.91710455013 0.000000000062 -1071.91710455 9 1.066514469692e+03 -6.898730004918e+03 2.559784183811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 402653184 MDV= 402467867 LenX= 402467867 LenY= 402377426 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V V -18.801564 -18.755803 -13.986284 -13.972432 -13.971912 -13.944191 -10.028638 -9.927036 -9.921505 -9.921283 -9.921235 -9.918566 -9.918276 -9.914569 -9.912954 -9.911774 -9.908453 -9.908258 -9.906299 -9.900654 -9.899978 -9.899598 -9.893566 -9.884219 -1.005686 -0.924508 -0.844184 -0.817441 -0.814294 -0.786574 -0.781552 -0.712732 -0.704444 -0.681910 -0.675554 -0.660723 -0.641213 -0.614304 -0.596401 -0.576318 -0.560588 -0.549834 -0.546376 -0.520400 -0.513686 -0.510882 -0.500812 -0.469882 -0.444901 -0.439408 -0.427463 -0.423220 -0.415816 -0.414593 -0.406519 -0.405863 -0.399424 -0.398658 -0.390268 -0.389090 -0.382850 -0.378803 -0.373062 -0.370961 -0.358277 -0.352224 -0.350271 -0.345776 -0.338343 -0.331997 -0.328087 -0.320678 -0.316066 -0.314215 -0.309342 -0.300022 -0.296578 -0.293383 -0.291417 -0.290016 -0.284430 -0.278663 -0.274693 -0.267091 -0.228745 -0.225456 -0.224894 -0.171352 -0.162401 -0.150227 -0.139759 -0.082178 -0.039122 0.006713 0.046505 0.062117 0.073148 0.075009 0.085193 0.088488 0.097524 0.102510 0.107075 0.109017 0.110388 0.113698 0.116546 0.119781 0.126038 0.129633 0.131985 0.139101 0.141068 0.148160 0.149468 0.154007 0.156340 0.158854 0.166702 0.167405 0.169969 0.174096 0.177435 0.180190 0.180334 0.181361 0.191492 0.196597 0.199382 0.200942 0.203360 0.208725 0.211113 0.216270 0.217275 0.221156 0.228257 0.229391 0.234617 0.239367 0.243835 0.256854 0.260158 0.263092 0.269600 0.276463 0.282228 0.283565 0.289890 0.295815 0.305877 0.311725 0.319270 0.322508 0.328907 0.333533 0.337510 0.344037 0.347469 0.353843 0.355333 0.360804 0.363734 0.367290 0.370350 0.375231 0.383006 0.384686 0.389284 0.393684 0.397589 0.398294 0.411475 0.415615 0.419871 0.424916 0.430998 0.436973 0.440407 0.448907 0.456566 0.463560 0.465198 0.470063 0.477917 0.483376 0.486999 0.505136 0.509770 0.516809 0.534482 0.540499 0.544972 0.560434 0.563728 0.579246 0.602709 0.617559 0.626917 0.635487 0.641830 0.657677 0.661546 0.676757 0.686075 0.699971 0.710771 0.732286 0.748189 0.767996 0.784782 0.805868 0.807802 0.813202 0.831185 0.833391 0.839680 0.851453 0.855712 0.872029 0.877407 0.884034 0.895334 0.909895 0.921480 0.926697 0.929434 0.943813 0.956449 0.963612 0.965484 0.981209 0.995212 0.997690 1.003284 1.013621 1.020145 1.038288 1.059686 1.061437 1.065979 1.073452 1.085489 1.094516 1.107792 1.111193 1.116304 1.120136 1.129001 1.136050 1.136607 1.151843 1.167291 1.176962 1.181353 1.195046 1.207817 1.215030 1.243682 1.269419 1.289028 1.330294 1.345595 1.372016 1.403093 1.408052 1.431185 1.460884 1.464429 1.502738 1.555586 1.571640 1.586121 1.611873 1.636211 1.732728 22.305279 22.479356 22.494126 22.517859 22.535743 22.570594 22.574613 22.592561 22.601269 22.633503 22.640813 22.655099 22.662117 22.671962 22.673885 22.678619 22.754005 22.804036 31.512515 31.523190 31.552315 31.574376 41.468185 41.552600 29.116318 29.117222 22.048942 22.048621 22.049166 22.048236 15.956836 15.956959 15.957831 15.954032 15.958607 15.958684 15.955032 15.959372 15.959358 15.954465 15.958739 15.954403 15.954076 15.957388 15.958710 15.959491 15.952763 15.957374 2.503495 2.849634 1.693213 1.712526 1.745144 1.778936 1.536166 1.562168 1.432184 1.528127 1.615172 1.527742 1.559253 1.592182 1.562008 1.717698 1.493055 1.461874 1.386807 1.610727 1.381433 1.359381 1.414988 1.307822 1.262440 1.157766 1.101346 1.132841 1.509626 1.395058 1.171261 1.181310 1.241527 1.503268 1.567164 1.567570 1.329364 1.357382 1.188763 1.208897 1.184492 1.291569 1.313093 1.162038 1.202378 2.072021 1.323770 1.284136 1.208903 1.207315 1.435840 1.368230 1.419901 1.291788 1.401869 1.244664 1.339118 1.374554 1.318020 2.355224 1.169186 2.281224 1.514190 1.595401 1.655216 1.740451 1.642701 1.820415 1.373340 1.914300 1.575388 1.135753 1.232896 1.099115 1.092654 1.116386 1.160531 1.680022 1.252244 1.422407 1.248705 1.040347 1.256925 1.216432 1.189945 1.335151 1.151545 1.444738 1.397655 1.371581 2.094943 1.195780 1.409120 1.396646 1.262297 1.376964 1.285806 1.438850 1.517554 1.486877 1.384235 1.195669 1.457194 1.388705 1.428266 1.361566 1.465226 1.388158 1.358878 1.464684 1.428972 1.267500 1.362222 1.377160 1.598655 1.595321 1.440092 1.458460 1.475996 1.495247 1.460312 1.296602 1.356971 1.738112 1.569860 1.575794 1.408808 1.447696 1.592385 1.654089 1.830800 1.492715 1.566940 2.046680 1.707079 2.059495 1.776092 1.806433 1.888462 1.913999 1.810246 2.158568 1.890056 1.781149 2.085968 2.139114 1.872582 1.916982 1.957125 2.206714 1.901852 2.264746 2.239524 2.190758 2.533187 1.798169 2.549858 2.067713 1.866477 1.853681 1.946216 2.493758 2.123201 2.083428 2.256753 2.250075 2.090554 2.328083 2.115415 2.021112 2.149205 1.913864 2.526324 2.343224 2.563921 2.675970 2.004348 2.211379 2.623440 2.281814 2.046895 2.099288 2.562680 2.233427 2.351327 2.368380 2.419995 2.528084 2.512010 2.619619 2.555131 2.419578 2.942075 2.586543 2.593171 2.938214 2.720454 2.792065 2.671559 2.926216 2.865808 2.836293 2.767206 2.757395 2.789071 2.890005 2.826607 2.904189 2.950044 2.931257 2.998597 2.797760 2.863169 2.825711 2.744871 2.778002 2.703501 2.870256 2.746158 2.770640 2.716235 2.839500 2.845553 2.655052 2.758184 2.676168 2.708762 2.738209 2.835874 2.703480 2.881323 2.688205 2.824567 2.761320 2.757419 2.768920 2.797521 2.939256 2.846763 2.828905 2.946761 2.894779 2.861024 2.946125 3.056844 3.207670 3.743714 3.871627 4.782847 3.569191 3.514255 5.163353 57.409569 57.406949 57.406073 57.407919 57.404303 57.413135 57.409130 57.406571 57.392010 57.401236 57.386775 57.393894 57.391478 57.378553 57.385297 57.379835 57.398313 57.386256 80.073367 80.072614 80.072891 80.072135 105.853733 105.841298 1.066514469692D+03 PT13422.600S 2017-07-17T09:37:52.000+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 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 N 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 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13227 0.85947 0.94858 0.87172 1.00485 1.21830 1.25903 0.20637 0.43337 0.49770 1.13248 0.85921 0.97213 0.84873 1.30530 1.05665 1.03264 0.46024 0.23001 0.35244 1.15940 0.83081 0.83371 0.77859 0.91626 1.06867 1.02793 0.05606 0.21434 0.15138 1.15935 0.83096 0.83588 0.76946 0.97000 0.97289 1.11387 0.13987 0.13546 0.33301 1.15936 0.83095 0.83713 0.77590 0.99690 0.98733 1.06583 0.19405 0.16748 0.23772 1.15934 0.83092 0.83495 0.77493 1.07294 1.00602 0.98315 0.30569 0.16595 0.14682 1.17430 0.81415 0.73308 0.62072 0.86298 0.88473 0.90038 0.09905 0.10791 0.13652 1.17428 0.81409 0.72853 0.64930 0.92000 0.90329 0.83091 0.14796 0.13509 0.07923 1.17426 0.81414 0.72298 0.63871 0.90304 0.89108 0.87807 0.19378 0.16225 0.10110 1.17424 0.81403 0.72989 0.67294 0.84808 0.89304 0.93561 0.08335 0.15606 0.20511 1.17429 0.81417 0.73180 0.61844 0.92907 0.85596 0.86620 0.20055 0.09982 0.12679 1.17429 0.81424 0.73261 0.61625 0.86859 0.87494 0.90745 0.12038 0.09844 0.14999 1.17430 0.81424 0.73322 0.60493 0.88218 0.86706 0.89983 0.16431 0.09958 0.14068 1.17426 0.81416 0.72412 0.62077 0.91122 0.88706 0.87482 0.17890 0.15680 0.08511 1.17430 0.81423 0.73474 0.59942 0.87962 0.88522 0.88332 0.14470 0.13467 0.12170 1.17429 0.81417 0.73301 0.61043 0.91294 0.86726 0.86871 0.17826 0.11125 0.15110 1.17437 0.81383 0.76130 0.37601 0.92624 0.90213 0.77612 -0.15433 -0.16379 0.12512 1.17429 0.81422 0.73485 0.60005 0.88452 0.89354 0.87596 0.13797 0.15170 0.12258 1.17432 0.81389 0.75057 0.56074 0.96393 0.89901 0.78313 0.17346 0.05707 0.20406 1.17433 0.81398 0.74895 0.54798 0.92645 0.91862 0.79995 0.07494 0.23521 0.24362 1.17436 0.81393 0.75251 0.56743 0.92130 0.93394 0.77044 0.02409 0.20921 0.21124 1.17436 0.81394 0.75362 0.55443 0.95895 0.89853 0.76840 0.16565 0.04175 0.19670 1.17426 0.81392 0.75634 0.40736 0.91510 0.90589 0.83649 -0.08910 -0.11036 0.15888 1.17454 0.81382 0.80810 0.17898 0.85932 0.87205 0.75564 0.13043 0.13439 0.16278 0.52192 0.30154 0.52176 0.26817 0.52018 0.29709 0.51955 0.24312 0.52059 0.27124 0.51638 0.27870 0.52166 0.28389 0.51888 0.26017 0.52172 0.27740 0.52294 0.26594 0.52189 0.27079 0.52346 0.29230 0.52060 0.27611 0.52409 0.28113 0.51762 0.29486 0.51522 0.27254 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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 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 52 H 1S 2S 53 H 1S 2S 54 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 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 N 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 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13236 0.85938 0.95248 0.89318 1.00736 1.18713 1.24957 0.24533 0.42073 0.49743 1.13254 0.85916 0.97543 0.85721 1.28455 1.05995 1.02942 0.45492 0.26245 0.33855 1.15933 0.83096 0.82407 0.75061 0.90302 1.09654 1.02835 0.05542 0.26740 0.17421 1.15932 0.83105 0.82863 0.76675 1.00882 0.93492 1.11174 0.20195 0.11528 0.35451 1.15934 0.83106 0.83001 0.76744 0.98954 0.98356 1.07465 0.20499 0.19166 0.28451 1.15935 0.83097 0.83038 0.77728 1.09716 0.97091 0.98138 0.36054 0.14491 0.15986 1.17435 0.81420 0.73236 0.62920 0.84593 0.88589 0.89309 0.10975 0.12726 0.12375 1.17433 0.81415 0.72920 0.65443 0.92284 0.88835 0.82017 0.16128 0.14273 0.08951 1.17430 0.81415 0.72331 0.64128 0.90285 0.88279 0.86884 0.18764 0.15006 0.08785 1.17429 0.81410 0.72722 0.69449 0.83542 0.88852 0.92434 0.09143 0.15807 0.20404 1.17434 0.81423 0.73218 0.61419 0.92195 0.83847 0.86561 0.18732 0.06251 0.13833 1.17434 0.81429 0.73127 0.62835 0.84996 0.87491 0.89969 0.11522 0.08683 0.13781 1.17436 0.81428 0.73288 0.61227 0.90296 0.82057 0.89692 0.19358 0.05146 0.15084 1.17429 0.81418 0.72286 0.63507 0.90896 0.88661 0.86357 0.18452 0.15830 0.07166 1.17436 0.81427 0.73255 0.61372 0.88075 0.85668 0.88095 0.15403 0.11360 0.12149 1.17435 0.81420 0.73196 0.62246 0.92196 0.84112 0.85969 0.18933 0.09462 0.14668 1.17445 0.81390 0.76060 0.40784 0.91232 0.87020 0.78171 -0.18869 -0.09991 0.10206 1.17434 0.81426 0.73292 0.61005 0.87502 0.89364 0.85905 0.15395 0.13977 0.11332 1.17438 0.81383 0.75262 0.59440 0.97545 0.86392 0.77774 0.20843 0.04094 0.17519 1.17438 0.81402 0.74843 0.56851 0.91415 0.89184 0.81162 0.07501 0.21842 0.24987 1.17440 0.81394 0.75230 0.58700 0.90804 0.90817 0.78686 0.03529 0.20672 0.22065 1.17440 0.81399 0.75338 0.57006 0.95406 0.86888 0.78094 0.18070 0.05757 0.17561 1.17433 0.81399 0.75348 0.44684 0.90886 0.87454 0.83389 -0.12675 -0.05539 0.12733 1.17465 0.81384 0.80697 0.24102 0.81265 0.86499 0.75883 0.11543 0.14147 0.16438 0.51237 0.31023 0.51710 0.28057 0.51153 0.30018 0.51467 0.26220 0.51428 0.29428 0.51185 0.29049 0.51241 0.28749 0.51385 0.26770 0.51151 0.30318 0.51699 0.27919 0.51642 0.27291 0.51335 0.31269 0.51551 0.28846 0.51406 0.29385 0.51259 0.30056 0.51003 0.27858 0.50213 0.22230 0.51709 0.27690 0.51159 0.33396 0.51410 0.26778 0.51212 0.31609 0.50761 0.23510 0.51358 0.30719 0.51535 0.27544 0.48415 0.17687 0.50117 0.14983 0.51583 0.24563 0.51007 0.20682 0.51227 0.21621 0.47339 0.14611 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N N N 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 H H -0.444960 -0.254176 -0.089907 -0.312970 -0.316758 -0.312732 -0.335769 -0.396989 -0.433068 -0.511935 -0.349122 -0.312667 -0.350113 -0.420017 -0.342396 -0.396358 0.465514 -0.366335 -0.376906 -0.466244 -0.393389 -0.329593 0.248880 0.105767 0.177402 0.202329 0.188297 0.223128 0.191437 0.197665 0.200099 0.218446 0.185309 0.203823 0.210672 0.173961 0.196027 0.192093 0.186849 0.211390 0.275570 0.206007 0.154448 0.218123 0.171790 0.257288 0.179227 0.209212 0.338985 0.348991 0.238542 0.283107 0.271525 0.380499 0.00000 6.81191005e-01 -1.40106136e+00 9.11117798e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7314 -3.5611 2.3158 4.5872 -136.1871 -142.5013 -142.6109 0.1862 -2.5701 4.9799 4.2460 -2.0682 -2.1778 0.1862 -2.5701 4.9799 -159.8184 -35.2301 1.6305 -12.5792 14.4028 3.3413 -11.6260 -14.4957 19.8182 -1.0188 -6006.1506 -3276.7996 -2160.6651 -114.3964 -23.6395 247.1501 200.7599 -151.9897 160.6425 -1575.9443 -1497.6337 -923.6279 29.4055 -95.8613 94.9863 0 -1071.9171046 5.04E-9 2.063E-5 3.1568072,-1.5376746,-1.6191326,0.1384404,-1.9108367,3.7023985 C01 [X(C18H30N4O2)] 0.681191 -1.4010614 0.9111178 @ -0.000042994 0.000000685 0.000013304 -0.000014557 -0.000019410 0.000025791 -0.000011982 -0.000061419 0.000029300 0.000005223 0.000020058 0.000014507 -0.000037285 0.000029055 0.000035770 0.000065707 -0.000014132 -0.000008191 -0.000041767 0.000060940 0.000007182 -0.000024226 -0.000013235 -0.000069159 0.000000062 -0.000025499 0.000009157 0.000071244 0.000036249 0.000022948 0.000023985 0.000037438 0.000002411 0.000043811 0.000002342 0.000007312 -0.000002186 -0.000025064 -0.000007364 -0.000022980 0.000007372 0.000011611 -0.000004983 -0.000015440 -0.000039462 0.000006965 0.000004675 -0.000028830 -0.000027923 0.000026593 -0.000024874 -0.000041215 0.000037333 0.000058706 0.000006465 -0.000035274 0.000019841 0.000009819 -0.000012445 0.000008607 -0.000015111 0.000006782 -0.000001650 0.000001383 0.000023483 -0.000014130 -0.000003322 -0.000001490 0.000006763 0.000068848 0.000018730 -0.000066338 0.000003536 -0.000008624 0.000008177 0.000003992 -0.000002691 0.000001798 0.000000271 -0.000001248 0.000009010 -0.000004673 -0.000001187 0.000006149 0.000002510 -0.000004047 -0.000004542 -0.000007235 0.000002755 0.000000031 -0.000011017 -0.000009033 -0.000003285 -0.000014486 0.000000675 -0.000007443 -0.000003799 -0.000006504 -0.000005443 -0.000001401 -0.000009791 0.000003920 -0.000002735 -0.000003920 0.000001767 -0.000000004 0.000002219 0.000003120 -0.000005351 -0.000000470 0.000001040 -0.000005502 0.000009174 -0.000000957 0.000003893 -0.000002406 0.000012827 0.000005460 -0.000003849 -0.000004501 0.000002966 -0.000014467 -0.000005400 0.000005888 -0.000000410 0.000007240 -0.000007242 0.000004755 0.000011616 0.000000162 -0.000002627 0.000000074 0.000000567 -0.000005105 -0.000002923 0.000008167 -0.000020532 -0.000021425 0.000009513 -0.000012604 -0.000007626 0.000006088 -0.000002897 0.000009198 -0.000006986 0.000002897 0.000004218 0.000005605 0.000004653 -0.000008621 -0.000007835 0.000003940 -0.000009157 0.000007424 -0.000001758 -0.000001895 0.000002338 -0.000008570 -0.000002739 -0.000003091 0.000003346 -0.000007438 304.2181999999998 AuxInfo=1/0/N:14,9,19,20,21,22,15,13,12,18,16,11,7,8,10,17,23,24,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,16.3,17.3,18.3,24.1/rA:54OO1NNNNCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s3;s4s8;s5s9;s4;s13;s6s14;s5;s10;s6s16;s17;s17;s19;s20;s21s22;s1s2s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;s5;s18;s18;s6;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000130577 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H30N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2181999999998 0 1 AuxInfo=1/0/N:14,9,19,20,21,22,15,13,12,18,16,11,7,8,10,17,23,24,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,16.3,17.3,18.3,24.1/rA:54OO1NNNNCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s3;s4s8;s5s9;s4;s13;s6s14;s5;s10;s6s16;s17;s17;s19;s20;s21s22;s1s2s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;s5;s18;s18;s6;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8677.inp" -scrdir="/scratch/" chk=000130577-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 000130577 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 16 16 14 14 14 14 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 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 2 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000272 0.000068 0.056501 0.015935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.620613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2200.5142404371 300 696 300 91 91 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 54 54 54 1.00e+00 60 F C18H30N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:14,9,19,20,21,22,15,13,12,18,16,11,7,8,10,17,23,24,6,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,16.3,17.3,18.3,24.1/rA:54OO1NNNNCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s3;s4s8;s5s9;s4;s13;s6s14;s5;s10;s6s16;s17;s17;s19;s20;s21s22;s1s2s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;s5;s18;s18;s6;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2730687 0.1519831 0.1338528 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= 20910 NPrTT= 104790 LenC2= 18429 LenP2D= 56522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.59D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 294 294 295 295 295 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1071.45600325963 -1071.53591399988 -0.079910740255 -1071.61405553862 -0.078141538739 -1070.02455217716 1.589503361464 -1071.85432263847 -1.829770461310 -1071.87077533795 -0.016452699484 -1071.91278232577 -0.042006987815 -1071.91635468934 -0.003572363568 -1071.91695904004 -0.000604350706 -1071.91708808555 -0.000129045506 -1071.91708975210 -0.000001666552 -1071.91701273783 0.000077014274 -1071.91701891897 -0.000006181143 -1071.91701759375 0.000001325216 -1071.91701926445 -0.000001670694 -1071.91701929980 -0.000000035355 -1071.91701930380 -0.000000003993 -1071.91701930417 -0.000000000372 -1071.91701930412 0.000000000047 -1071.91701930418 -0.000000000062 -1071.91701930 20 1.066515022491e+03 -6.898730499799e+03 2.559784217567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 402653184 MDV= 402467363 LenX= 402467363 LenY= 402376922 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 780000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 3.93D+02 8.57D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.77D+02 3.24D+00. 162 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 7.23D-01 9.05D-02. 162 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 3.03D-04 2.04D-03. 81 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 3.06D-08 1.53D-05. 5 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 3.28D-12 3.07D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.75D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 736 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.694 -17.415 244.612 -6.016 -12.379 188.532 447.475 -30.093 444.214 -12.978 -43.803 295.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14161.700S 2017-07-17T10:38:04.000+02:00 -18.80156 -18.75580 -13.98626 -13.97243 -13.97188 -13.94420 -10.02864 -9.92703 -9.92150 -9.92129 -9.92123 -9.91856 -9.91828 -9.91456 -9.91296 -9.91178 -9.90844 -9.90826 -9.90630 -9.90065 -9.89998 -9.89960 -9.89357 -9.88423 -1.00569 -0.92451 -0.84418 -0.81744 -0.81429 -0.78658 -0.78156 -0.71273 -0.70444 -0.68191 -0.67556 -0.66072 -0.64121 -0.61430 -0.59640 -0.57632 -0.56059 -0.54984 -0.54638 -0.52040 -0.51369 -0.51088 -0.50081 -0.46989 -0.44490 -0.43940 -0.42746 -0.42321 -0.41582 -0.41459 -0.40651 -0.40586 -0.39943 -0.39866 -0.39027 -0.38909 -0.38285 -0.37880 -0.37306 -0.37096 -0.35828 -0.35223 -0.35027 -0.34578 -0.33834 -0.33200 -0.32809 -0.32068 -0.31607 -0.31422 -0.30934 -0.30002 -0.29658 -0.29338 -0.29142 -0.29002 -0.28443 -0.27866 -0.27469 -0.26709 -0.22875 -0.22545 -0.22490 -0.17134 -0.16239 -0.15023 -0.13976 -0.08218 -0.03913 0.00671 0.04651 0.06213 0.07314 0.07501 0.08519 0.08849 0.09752 0.10251 0.10709 0.10902 0.11039 0.11370 0.11654 0.11978 0.12604 0.12963 0.13198 0.13910 0.14107 0.14816 0.14947 0.15401 0.15634 0.15886 0.16670 0.16741 0.16997 0.17410 0.17743 0.18019 0.18034 0.18136 0.19149 0.19660 0.19938 0.20094 0.20336 0.20872 0.21112 0.21627 0.21728 0.22114 0.22825 0.22939 0.23461 0.23936 0.24383 0.25687 0.26016 0.26308 0.26962 0.27645 0.28222 0.28356 0.28989 0.29582 0.30588 0.31173 0.31929 0.32256 0.32891 0.33350 0.33754 0.34404 0.34747 0.35386 0.35532 0.36082 0.36372 0.36730 0.37035 0.37523 0.38301 0.38470 0.38928 0.39371 0.39759 0.39832 0.41147 0.41563 0.41987 0.42494 0.43099 0.43698 0.44041 0.44890 0.45657 0.46356 0.46522 0.47005 0.47793 0.48338 0.48699 0.50513 0.50984 0.51681 0.53448 0.54053 0.54497 0.56050 0.56380 0.57924 0.60272 0.61756 0.62694 0.63549 0.64182 0.65769 0.66155 0.67679 0.68607 0.69999 0.71078 0.73233 0.74823 0.76801 0.78480 0.80586 0.80781 0.81322 0.83121 0.83340 0.83970 0.85146 0.85573 0.87203 0.87740 0.88403 0.89534 0.90990 0.92149 0.92669 0.92943 0.94380 0.95645 0.96362 0.96550 0.98121 0.99521 0.99769 1.00329 1.01362 1.02015 1.03830 1.05968 1.06143 1.06596 1.07343 1.08549 1.09452 1.10779 1.11118 1.11630 1.12013 1.12900 1.13605 1.13661 1.15184 1.16727 1.17697 1.18134 1.19505 1.20783 1.21503 1.24368 1.26944 1.28903 1.33029 1.34560 1.37203 1.40311 1.40805 1.43118 1.46089 1.46443 1.50276 1.55558 1.57164 1.58614 1.61188 1.63622 1.73273 22.30528 22.47936 22.49413 22.51786 22.53575 22.57060 22.57461 22.59256 22.60127 22.63350 22.64082 22.65510 22.66212 22.67197 22.67389 22.67862 22.75400 22.80404 31.51254 31.52319 31.55234 31.57437 41.46819 41.55260 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N N N 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 H H -0.444960 -0.254202 -0.089764 -0.312893 -0.316733 -0.312700 -0.336074 -0.397028 -0.432925 -0.511967 -0.348961 -0.312399 -0.350277 -0.420192 -0.342311 -0.396387 0.465472 -0.366238 -0.376959 -0.466179 -0.393408 -0.329538 0.248854 0.105819 0.177452 0.202377 0.188303 0.223142 0.191413 0.197635 0.200070 0.218416 0.185259 0.203794 0.210587 0.173900 0.196093 0.192120 0.186881 0.211424 0.275572 0.206016 0.154410 0.218125 0.171763 0.257236 0.179192 0.209214 0.338929 0.348927 0.238551 0.283144 0.271510 0.380494 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 O O N N N N C C C C C C C C C C C C C C C C C C -0.064466 -0.254202 -0.089764 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1730 28.7528 39.2087 49.1929 61.4116 71.2398 75.7643 96.3098 99.3025 118.1018 135.5909 153.7532 153.8917 174.9515 198.2607 211.7309 225.9590 255.2311 260.8502 272.5616 287.2957 304.2489 317.6139 326.1393 334.5078 365.2415 381.7552 412.3043 417.7665 422.1250 476.1285 486.8106 497.2075 499.3129 527.5219 554.0641 583.0688 594.9334 625.1531 631.1583 635.8528 689.7917 712.5063 727.1083 759.6797 769.3694 809.1369 830.3850 846.5064 857.0414 858.9936 880.5297 891.9941 894.1411 900.0055 914.4859 918.4350 940.5766 956.5772 981.8154 993.3467 999.0772 1004.8608 1015.0411 1022.1888 1040.9476 1050.6545 1067.4580 1077.5220 1084.9988 1097.3801 1113.6371 1119.4327 1126.4350 1139.0517 1146.9770 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