Gaussian 09 GINC-KIMIK2022 CBGUSER 000227209 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.19909999999976 0 1 AuxInfo=1/0/N:26,24,23,14,19,11,18,9,10,15,13,20,16,25,22,21,8,17,12,7,6,5,4,1,3,2/CRV:14.3,15.3,16.3,20.1,21.1,22.1/rA:58OOOOO1O1O1CCCCCCCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s8;s2s10;s12;s11;s13;s1s14;s3s15;s17;s18;s4s19;s2s5;s3s6;s21;s22;s4s7;s25;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11158.inp" -scrdir="/scratch/" chk=000227209.chk nprocshared=4 mem=7500MB #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 000227209 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 23 23 23 24 24 24 25 26 26 26 8 16 12 21 17 22 20 25 21 22 25 9 11 27 10 28 29 12 30 31 14 32 33 13 34 15 35 36 16 37 38 17 39 40 41 42 18 43 19 44 45 20 46 47 48 49 23 24 50 51 52 53 54 55 26 56 57 58 1.4376 1.4354 1.4288 1.3644 1.4297 1.364 1.4219 1.3675 1.2235 1.2235 1.2236 1.5164 1.5189 1.0974 1.5282 1.0964 1.0939 1.5344 1.0982 1.0972 1.508 1.0936 1.0969 1.5352 1.095 1.5374 1.0976 1.0924 1.5141 1.0931 1.0965 1.535 1.0968 1.0972 1.0936 1.0952 1.5347 1.0934 1.5284 1.0954 1.098 1.5222 1.0961 1.0972 1.0951 1.0964 1.4986 1.4988 1.093 1.0928 1.0938 1.0929 1.0938 1.093 1.4986 1.0922 1.0937 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 A102 A103 A104 A105 A106 A107 A108 A109 8 12 17 20 1 1 1 9 9 11 8 8 8 10 10 28 9 9 9 12 12 30 8 8 8 14 14 32 2 2 2 10 10 13 12 12 12 15 15 35 11 11 11 16 16 37 13 13 13 17 17 39 1 1 1 14 14 41 3 3 3 15 15 18 17 17 17 19 19 44 18 18 18 20 20 46 4 4 4 19 19 48 2 2 5 3 3 6 21 21 21 50 50 51 22 22 22 53 53 54 4 4 7 25 25 25 56 56 57 1 2 3 4 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 16 21 22 25 9 11 27 11 27 27 10 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 10 13 34 13 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 14 41 42 41 42 42 15 18 43 18 43 43 19 44 45 44 45 45 20 46 47 46 47 47 19 48 49 48 49 49 5 23 23 6 24 24 50 51 52 51 52 52 53 54 55 54 55 55 7 26 26 56 57 58 57 58 58 108.4309 115.5307 115.5011 115.8014 109.8528 106.1729 107.0261 113.5246 110.2405 109.7524 111.375 110.0969 108.2794 108.4622 111.0433 107.5122 113.7064 109.8319 109.6633 108.8362 109.1664 105.2915 101.4919 112.8903 111.0882 113.4218 109.5691 108.2773 107.8312 109.3077 110.7954 113.4574 106.5175 108.9129 112.1544 108.9576 112.0166 107.3578 109.5577 106.5308 101.9271 113.781 109.8224 112.9879 109.9601 108.2376 112.1316 110.1597 109.3901 109.9129 109.6297 105.3947 106.9563 109.7083 107.6415 112.5839 111.2037 108.6201 109.3609 107.7625 108.6206 113.4188 109.7876 107.7662 116.0047 110.0774 108.693 108.0226 107.1313 106.4707 113.7559 109.8622 107.8329 109.1497 109.0647 106.9451 108.7204 110.3128 109.1301 111.3533 108.9666 108.3212 126.3255 109.62 124.0545 126.3625 109.5817 124.0558 109.7776 109.8312 109.3611 110.6717 108.573 108.5933 109.8239 109.3586 109.8024 108.5912 110.6651 108.5664 126.06 109.8822 124.0578 109.5977 109.3087 110.1734 109.222 110.5354 107.9709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D145 D146 D147 16 16 16 8 8 8 21 21 21 12 12 22 22 22 17 17 25 25 25 20 20 1 1 1 11 11 11 27 27 27 1 1 1 9 9 9 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 2 2 2 10 10 10 34 34 34 12 12 12 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 3 3 3 15 15 15 43 43 43 17 17 17 44 44 44 45 45 45 18 18 18 46 46 46 47 47 47 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 8 8 8 16 16 16 12 12 12 21 21 17 17 17 22 22 20 20 20 25 25 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 9 11 27 14 41 42 10 13 34 5 23 15 18 43 6 24 19 48 49 7 26 10 28 29 10 28 29 10 28 29 14 32 33 14 32 33 14 32 33 12 30 31 12 30 31 12 30 31 2 13 34 2 13 34 2 13 34 16 37 38 16 37 38 16 37 38 15 35 36 15 35 36 15 35 36 17 39 40 17 39 40 17 39 40 1 41 42 1 41 42 1 41 42 3 18 43 3 18 43 3 18 43 19 44 45 19 44 45 19 44 45 20 46 47 20 46 47 20 46 47 4 48 49 4 48 49 4 48 49 50 51 52 50 51 52 53 54 55 53 54 55 56 57 58 56 57 58 138.6092 15.4776 -101.7046 9.1967 131.5874 -110.3903 -87.5423 148.694 28.6654 0.0005 179.9717 -88.5101 147.7844 31.2943 0.0024 179.9755 -179.9927 57.6368 -61.2565 -0.0011 179.973 59.8286 -60.5244 -177.8022 178.5244 58.1715 -59.1064 -57.8773 -178.2302 64.4919 -33.6517 -155.3968 82.7544 -154.4421 83.8128 -38.0361 81.6936 -40.0516 -161.9004 176.6884 54.4655 -60.7858 -62.0007 175.7765 60.5251 55.9267 -66.2961 178.4525 175.927 -62.8617 56.9545 -61.3018 59.9096 179.7258 53.1279 174.3393 -65.8445 37.7378 159.6938 -78.8144 159.1128 -78.9312 42.5606 -79.7748 42.1812 163.673 -61.3018 57.4133 175.0208 178.3191 -62.9658 54.6418 59.8761 178.5912 -63.8012 -58.965 63.786 179.1909 -178.6195 -55.8685 59.5364 66.0778 -171.1712 -55.7663 -29.9877 -150.5619 87.2785 -152.4876 86.9381 -35.2215 86.4646 -34.1096 -156.2692 179.2521 -60.4443 60.1677 56.3615 176.6651 -62.7228 -59.0408 61.2628 -178.1252 -55.5847 -178.5971 65.1492 -176.7904 60.1972 -56.0564 61.4619 -61.5505 -177.8042 -56.6777 66.011 -177.7739 67.4049 -169.9065 -53.6913 -178.2467 -55.5581 60.6571 -59.2294 62.5087 -178.0684 177.6916 -60.5703 58.8526 61.176 -177.0858 -57.6629 60.973 -60.9291 179.9934 -119.055 119.0429 -0.0346 -61.1747 179.7563 60.7305 118.7992 -0.2698 -119.2956 76.106 -164.2212 -45.7307 -103.9193 15.7535 134.244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 348 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20667 LenP2D= 61816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.16D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00023 0.00107 0.00135 0.00177 0.00320 0.00383 0.00394 0.00423 0.00501 0.00570 0.00625 0.00704 0.00835 0.01049 0.01389 0.01472 0.02407 0.02759 0.02869 0.03005 0.03267 0.03497 0.03553 0.03602 0.03683 0.03714 0.04028 0.04089 0.04213 0.04279 0.04328 0.04606 0.04713 0.04809 0.04852 0.04874 0.04916 0.04928 0.05053 0.05094 0.05139 0.05273 0.05532 0.05629 0.05846 0.05999 0.06458 0.06746 0.06952 0.07187 0.07273 0.07357 0.07534 0.07609 0.07721 0.07804 0.08136 0.08152 0.08301 0.08337 0.08536 0.08585 0.08657 0.08716 0.08841 0.09571 0.09629 0.11255 0.11384 0.11580 0.12082 0.12206 0.12431 0.12541 0.12670 0.13695 0.15360 0.15885 0.15987 0.16024 0.16040 0.16133 0.16201 0.16436 0.16496 0.16564 0.17181 0.17658 0.18101 0.19624 0.19832 0.20612 0.21437 0.21744 0.21983 0.22208 0.22663 0.24200 0.24517 0.24620 0.24935 0.25067 0.25162 0.25669 0.25856 0.26835 0.27582 0.28078 0.28529 0.28976 0.29151 0.29458 0.29769 0.29944 0.30271 0.30416 0.30564 0.31019 0.31563 0.32510 0.32572 0.33605 0.33857 0.33905 0.33961 0.33973 0.33981 0.34003 0.34024 0.34050 0.34077 0.34109 0.34112 0.34138 0.34149 0.34186 0.34245 0.34289 0.34325 0.34364 0.34373 0.34380 0.34394 0.34409 0.34425 0.34447 0.34449 0.34477 0.34498 0.34547 0.34580 0.34647 0.35043 0.35589 0.37191 0.38431 0.38934 0.39824 0.41966 0.48173 0.51088 0.52351 0.54448 0.69013 0.91004 0.94188 0.95582 RFO step: Lambda=-1.09275876D-08. 1 2 3 0.00237207 0.00000188 0.00000000 0.00000127 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 D145 D146 D147 2.83020 2.80401 2.84287 2.64376 2.85662 2.63567 2.82186 2.66354 2.37030 2.37049 2.36337 2.90394 2.92609 2.09983 2.92256 2.09650 2.09596 2.90664 2.09483 2.08843 2.92784 2.08488 2.09226 2.90995 2.09316 2.93004 2.09287 2.09148 2.91441 2.08564 2.08867 2.91514 2.08694 2.09266 2.08519 2.09791 2.89658 2.08715 2.92417 2.08804 2.09302 2.89536 2.09180 2.09112 2.08996 2.08700 2.85123 2.86079 2.09004 2.08136 2.07904 2.08936 2.07963 2.08059 2.85112 2.08996 2.07908 2.08282 1.89817 2.04615 2.04530 2.01793 1.90548 1.84532 1.85947 2.00443 1.91513 1.92727 1.96089 1.88793 1.89177 1.91540 1.93170 1.87352 1.96804 1.92150 1.88608 1.90836 1.89964 1.87784 1.80281 1.95893 1.91825 1.97105 1.92236 1.88955 1.89592 1.84264 1.87411 2.00183 1.90286 1.94111 1.99487 1.89912 1.88514 1.89286 1.92437 1.86295 1.77726 1.97211 1.92590 1.96673 1.92674 1.89351 1.99194 1.89307 1.90578 1.88819 1.89907 1.88289 1.84388 1.87676 1.91015 1.98728 1.93938 1.90355 1.88345 1.85228 1.86242 1.99966 1.91714 1.94179 2.00881 1.87530 1.90350 1.89262 1.90662 1.87219 2.00399 1.91403 1.89256 1.87316 1.90572 1.86998 1.88678 1.87684 1.90173 1.96443 1.95138 1.88057 2.14694 1.93399 2.20145 2.15705 1.93352 2.19250 1.88043 1.93872 1.91964 1.88869 1.90304 1.93199 1.90732 1.91496 1.93849 1.88940 1.88254 1.93009 2.13478 1.93363 2.21432 1.88133 1.91721 1.94348 1.90467 1.88675 1.92917 2.25637 0.09106 -1.95980 0.32905 2.45733 -1.76034 -1.63833 2.48969 0.41720 0.08554 -3.01538 -1.46001 2.67193 0.59953 -0.03814 3.08790 -2.95464 1.20328 -0.83048 0.10661 -3.00458 1.07238 -1.04454 -3.07070 3.14078 1.02386 -1.00230 -0.95950 -3.07642 1.18061 -0.46978 -2.59818 1.58116 -2.57166 1.58313 -0.52072 1.53498 -0.59342 -2.69727 -2.97771 1.16909 -0.87726 -0.87658 -3.01297 1.22386 1.18807 -0.94832 -2.99467 3.07046 -1.15616 1.03329 -1.06898 0.98759 -3.10615 0.97781 3.03438 -1.05935 0.65398 2.76803 -1.39189 2.77422 -1.39491 0.72835 -1.39408 0.71998 2.84324 -0.92748 1.19096 -3.07616 -3.01400 -0.89557 1.12050 1.09984 -3.06491 -1.04884 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0.00002 0.00013 0.00002 -0.00004 0.00001 0.00006 -0.00001 -0.00004 -0.00003 0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00006 -0.00002 -0.00005 0.00004 -0.00006 0.00004 -0.00001 0.00005 -0.00004 0.00002 -0.00003 0.00004 0.00005 0.00002 -0.00005 -0.00003 0.00000 0.00004 -0.00003 0.00002 -0.00002 -0.00001 -0.00006 0.00006 -0.00004 0.00005 -0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00007 -0.00004 0.00001 0.00004 -0.00003 0.00000 0.00008 -0.00010 0.00001 -0.00005 0.00009 -0.00003 -0.00004 0.00003 0.00000 -0.00006 0.00001 0.00002 0.00005 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00003 0.00005 0.00002 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00005 -0.00002 0.00005 0.00001 -0.00006 -0.00005 0.00004 0.00008 -0.00004 -0.00008 0.00003 0.00017 0.00010 0.00017 0.00007 0.00013 0.00015 0.00027 0.00024 0.00023 -0.00018 -0.00018 -0.00012 -0.00021 -0.00021 -0.00006 -0.00006 0.00084 0.00091 0.00090 0.00002 0.00000 0.00016 0.00011 0.00012 0.00016 0.00012 0.00013 0.00015 0.00010 0.00011 -0.00023 -0.00027 -0.00032 -0.00026 -0.00030 -0.00035 -0.00027 -0.00031 -0.00035 0.00120 0.00124 0.00117 0.00124 0.00128 0.00121 0.00120 0.00125 0.00117 0.00106 0.00110 0.00104 0.00102 0.00107 0.00100 0.00103 0.00107 0.00101 0.00028 0.00033 0.00037 0.00031 0.00037 0.00040 0.00033 0.00039 0.00042 -0.00008 -0.00003 -0.00004 -0.00009 -0.00004 -0.00005 -0.00002 0.00004 0.00002 0.00057 0.00052 0.00052 0.00050 0.00046 0.00045 0.00052 0.00047 0.00047 -0.00021 -0.00024 -0.00028 -0.00027 -0.00029 -0.00033 -0.00030 -0.00033 -0.00036 -0.00025 -0.00021 -0.00022 -0.00022 -0.00019 -0.00019 -0.00020 -0.00017 -0.00017 -0.00099 -0.00098 -0.00101 -0.00106 -0.00105 -0.00108 -0.00100 -0.00099 -0.00102 -0.00034 -0.00031 -0.00030 -0.00028 -0.00025 -0.00024 -0.00028 -0.00026 -0.00025 -0.00013 -0.00020 -0.00015 -0.00013 -0.00021 -0.00016 -0.00015 -0.00022 -0.00018 -0.00086 -0.00088 -0.00082 -0.00087 -0.00089 -0.00083 -0.00060 -0.00055 -0.00052 -0.00060 -0.00055 -0.00052 0.00135 0.00130 0.00143 0.00133 0.00128 0.00141 2.83021 2.80403 2.84295 2.64370 2.85654 2.63568 2.82184 2.66348 2.37032 2.37048 2.36336 2.90393 2.92608 2.09982 2.92258 2.09650 2.09595 2.90660 2.09482 2.08843 2.92783 2.08487 2.09226 2.90994 2.09314 2.93006 2.09287 2.09148 2.91438 2.08564 2.08867 2.91517 2.08694 2.09266 2.08518 2.09792 2.89659 2.08714 2.92419 2.08802 2.09302 2.89537 2.09180 2.09112 2.08996 2.08699 2.85125 2.86078 2.09003 2.08137 2.07903 2.08935 2.07964 2.08059 2.85112 2.08996 2.07909 2.08280 1.89815 2.04620 2.04532 2.01806 1.90550 1.84529 1.85947 2.00449 1.91512 1.92723 1.96085 1.88796 1.89180 1.91543 1.93167 1.87349 1.96803 1.92149 1.88614 1.90834 1.89959 1.87788 1.80275 1.95896 1.91825 1.97109 1.92232 1.88957 1.89589 1.84268 1.87416 2.00185 1.90281 1.94108 1.99487 1.89915 1.88511 1.89288 1.92435 1.86294 1.77720 1.97216 1.92587 1.96679 1.92671 1.89352 1.99193 1.89308 1.90580 1.88816 1.89910 1.88288 1.84384 1.87676 1.91014 1.98735 1.93934 1.90356 1.88349 1.85224 1.86242 1.99974 1.91705 1.94180 2.00877 1.87539 1.90347 1.89258 1.90665 1.87219 2.00394 1.91404 1.89258 1.87321 1.90571 1.86998 1.88676 1.87680 1.90173 1.96440 1.95144 1.88059 2.14696 1.93400 2.20142 2.15705 1.93353 2.19250 1.88047 1.93871 1.91961 1.88869 1.90308 1.93196 1.90731 1.91495 1.93850 1.88936 1.88260 1.93006 2.13483 1.93364 2.21425 1.88128 1.91725 1.94357 1.90463 1.88666 1.92921 2.25653 0.09116 -1.95963 0.32912 2.45746 -1.76020 -1.63806 2.48993 0.41742 0.08536 -3.01556 -1.46013 2.67171 0.59932 -0.03820 3.08785 -2.95380 1.20419 -0.82957 0.10663 -3.00458 1.07254 -1.04443 -3.07057 3.14094 1.02397 -1.00217 -0.95935 -3.07632 1.18072 -0.47001 -2.59846 1.58084 -2.57192 1.58282 -0.52106 1.53471 -0.59373 -2.69762 -2.97651 1.17033 -0.87610 -0.87535 -3.01169 1.22506 1.18927 -0.94707 -2.99350 3.07151 -1.15506 1.03433 -1.06796 0.98865 -3.10514 0.97884 3.03545 -1.05834 0.65425 2.76836 -1.39152 2.77453 -1.39455 0.72875 -1.39374 0.72037 2.84367 -0.92756 1.19093 -3.07620 -3.01409 -0.89560 1.12045 1.09982 -3.06487 -1.04882 -0.91734 1.18873 -3.04679 -3.03929 -0.93322 1.11445 1.20992 -2.96720 -0.91952 -0.61059 -2.66611 1.45938 -2.72844 1.49924 -0.65846 1.43457 -0.62094 -2.77864 3.12324 -1.10117 1.09922 1.01444 3.07321 -1.00958 -1.02682 1.03195 -3.05084 -1.05881 3.11455 1.09056 -3.13523 1.03814 -0.98585 0.96047 -1.14935 3.10985 -0.91645 1.19386 -3.05280 1.18396 -2.98892 -0.95239 -3.06413 -0.95382 1.08270 -0.87707 1.19318 -2.97034 -3.00963 -0.93938 1.18029 1.25217 -2.96077 -0.84109 1.44212 -0.62371 -2.76870 -1.65725 2.56012 0.41512 -1.51601 2.69815 0.55892 1.60965 -0.45937 -2.59861 1.43761 -2.77219 -0.62903 -1.67189 0.40150 2.54466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.011772 0.002372 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.273146e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 23 23 23 24 24 24 25 26 26 26 8 16 12 21 17 22 20 25 21 22 25 9 11 27 10 28 29 12 30 31 14 32 33 13 34 15 35 36 16 37 38 17 39 40 41 42 18 43 19 44 45 20 46 47 48 49 23 24 50 51 52 53 54 55 26 56 57 58 1.4977 1.4838 1.5044 1.399 1.5117 1.3947 1.4933 1.4095 1.2543 1.2544 1.2506 1.5367 1.5484 1.1112 1.5466 1.1094 1.1091 1.5381 1.1085 1.1052 1.5493 1.1033 1.1072 1.5399 1.1076 1.5505 1.1075 1.1068 1.5422 1.1037 1.1053 1.5426 1.1044 1.1074 1.1034 1.1102 1.5328 1.1045 1.5474 1.1049 1.1076 1.5322 1.1069 1.1066 1.106 1.1044 1.5088 1.5139 1.106 1.1014 1.1002 1.1056 1.1005 1.101 1.5087 1.106 1.1002 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A101 A102 A103 A104 A105 A106 A107 A108 A109 8 12 17 20 1 1 1 9 9 11 8 8 8 10 10 28 9 9 9 12 12 30 8 8 8 14 14 32 2 2 2 10 10 13 12 12 12 15 15 35 11 11 11 16 16 37 13 13 13 17 17 39 1 1 1 14 14 41 3 3 3 15 15 18 17 17 17 19 19 44 18 18 18 20 20 46 4 4 4 19 19 48 2 2 5 3 3 6 21 21 21 50 50 51 22 22 22 53 53 54 4 4 7 25 25 25 56 56 57 1 2 3 4 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 16 21 22 25 9 11 27 11 27 27 10 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 10 13 34 13 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 14 41 42 41 42 42 15 18 43 18 43 43 19 44 45 44 45 45 20 46 47 46 47 47 19 48 49 48 49 49 5 23 23 6 24 24 50 51 52 51 52 52 53 54 55 54 55 55 7 26 26 56 57 58 57 58 58 108.7572 117.2359 117.1869 115.619 109.1762 105.7293 106.5396 114.8453 109.7291 110.4243 112.3506 108.1706 108.3907 109.7441 110.6783 107.345 112.7605 110.0938 108.0646 109.341 108.8416 107.5921 103.2934 112.2383 109.9079 112.9328 110.1433 108.2634 108.6279 105.5752 107.3786 114.6966 109.0258 111.2174 114.2974 108.8114 108.0104 108.4529 110.2581 106.7394 101.8296 112.9934 110.3461 112.6855 110.3942 108.49 114.13 108.4652 109.1931 108.1852 108.8085 107.8817 105.6467 107.5302 109.4438 113.8628 111.1182 109.0654 107.9138 106.1276 106.7086 114.5721 109.8443 111.2562 115.0966 107.4467 109.0623 108.4392 109.241 107.2684 114.8204 109.6659 108.4357 107.3244 109.1897 107.1422 108.1043 107.5349 108.9611 112.5535 111.8059 107.7489 123.0105 110.8095 126.134 123.5897 110.7824 125.6213 107.7408 111.0806 109.9871 108.2141 109.0364 110.6949 109.2811 109.7191 111.0672 108.2546 107.8618 110.5857 122.314 110.7889 126.871 107.792 109.848 111.3534 109.1295 108.1025 110.5334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D144 D145 D146 16 16 16 8 8 8 21 21 21 12 12 22 22 22 17 17 25 25 25 20 20 1 1 1 11 11 11 27 27 27 1 1 1 9 9 9 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 2 2 2 10 10 10 34 34 34 12 12 12 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 3 3 3 15 15 15 43 43 43 17 17 17 44 44 44 45 45 45 18 18 18 46 46 46 47 47 47 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 8 8 8 16 16 16 12 12 12 21 21 17 17 17 22 22 20 20 20 25 25 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 9 11 27 14 41 42 10 13 34 5 23 15 18 43 6 24 19 48 49 7 26 10 28 29 10 28 29 10 28 29 14 32 33 14 32 33 14 32 33 12 30 31 12 30 31 12 30 31 2 13 34 2 13 34 2 13 34 16 37 38 16 37 38 16 37 38 15 35 36 15 35 36 15 35 36 17 39 40 17 39 40 17 39 40 1 41 42 1 41 42 1 41 42 3 18 43 3 18 43 3 18 43 19 44 45 19 44 45 19 44 45 20 46 47 20 46 47 20 46 47 4 48 49 4 48 49 4 48 49 50 51 52 50 51 52 53 54 55 53 54 55 56 57 58 56 57 129.2803 5.2171 -112.2882 18.8533 140.7946 -100.8601 -93.8693 142.6486 23.9036 4.901 -172.7684 -83.6526 153.0901 34.3508 -2.1855 176.9237 -169.2885 68.943 -47.5827 6.1085 -172.1497 61.4428 -59.8479 -175.9379 179.9533 58.6626 -57.4274 -54.9752 -176.2659 67.644 -26.9163 -148.8648 90.5938 -147.345 90.7065 -29.8349 87.9479 -34.0006 -154.542 -170.6099 66.9839 -50.2635 -50.2246 -172.6307 70.1219 68.0713 -54.3348 -171.5822 175.9242 -66.2433 59.2031 -61.248 56.5845 -177.9691 56.0246 173.8571 -60.6965 37.4701 158.5965 -79.7494 158.9511 -79.9225 41.7317 -79.8747 41.2517 162.9059 -53.1406 68.2369 -176.2511 -172.6896 -51.3122 64.1999 63.0163 -175.6062 -60.0942 -52.5922 68.0791 -174.5976 -174.1671 -53.4958 63.8275 69.294 -170.0347 -52.7114 -34.9722 -152.7431 83.6321 -156.3124 85.9167 -37.7081 82.2125 -35.5584 -159.1832 178.9627 -63.0803 62.9933 58.1356 176.0926 -57.8338 -58.8209 59.1362 -174.7902 -60.6086 178.5069 62.5425 -179.5744 59.541 -56.4233 55.0884 -65.7961 178.2395 -52.4896 68.4208 -174.8954 67.8517 -171.2379 -54.5541 -175.5456 -54.6352 62.0486 -50.2452 68.3754 -170.179 -172.4314 -53.8108 67.6348 71.7528 -169.6266 -48.181 82.6767 -35.6852 -158.588 -94.9034 146.7348 23.8319 -86.8268 154.624 32.0535 92.2604 -26.2889 -148.8593 82.2916 -158.9094 -36.1226 -95.8684 22.9307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.31258 0.11985 -0.17205 -0.15108 -0.13759 0.02926 0.08003 -0.07576 0.04963 -0.16585 -0.07440 0.04320 0.07221 -0.00669 -0.01908 -0.01234 0.02295 -0.06042 -0.07648 0.00501 -0.01702 0.00323 -0.00953 -0.02475 -0.00409 0.01830 -0.03389 0.06420 -0.00325 -0.09173 -0.00831 0.03399 -0.00820 -0.00434 -0.00365 0.01505 -0.01282 -0.00081 -0.00350 0.00433 0.00643 0.00447 -0.00124 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -1.5720 -0.0913 6.1784 6.3759 -131.7851 -153.4218 -166.0663 5.7838 2.5551 -6.6751 18.6393 -2.9974 -15.6420 5.7838 2.5551 -6.6751 5.6400 14.8768 21.1955 3.2453 -27.8423 31.3381 -17.3283 36.5023 4.4667 -20.3439 -8216.9790 -3322.4211 -2124.1261 59.0851 -19.7529 6.2849 -110.9531 25.4370 -73.5615 -2075.2222 -1936.4390 -925.8175 58.5673 53.8010 46.1235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.19909999999976 AuxInfo=1/0/N:26,24,23,14,19,11,18,9,10,15,13,20,16,25,22,21,8,17,12,7,6,5,4,1,3,2/CRV:14.3,15.3,16.3,20.1,21.1,22.1/rA:58OOOOO1O1O1CCCCCCCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s8;s2s10;s12;s11;s13;s1s14;s3s15;s17;s18;s4s19;s2s5;s3s6;s21;s22;s4s7;s25;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2676102 0.1109872 0.1018853 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= 311 311 313 313 314 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20551 LenP2D= 61402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.20D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 306 307 308 309 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1267.51714472622 -1267.73560795590 -0.218463229677 -1267.87225649337 -0.136648537477 -1266.97896607630 0.893290417075 -1268.11096251126 -1.131996434964 -1268.18509012067 -0.074127609410 -1268.18829880553 -0.003208684856 -1268.18836604229 -0.000067236758 -1268.18839492904 -0.000028886758 -1268.18840407959 -0.000009150552 -1268.18869079477 -0.000286715171 -1268.18869563308 -0.000004838318 -1268.18869528365 0.000000349438 -1268.18869569732 -0.000000413669 -1268.18869571932 -0.000000022007 -1268.18869572007 -0.000000000745 -1268.18869572017 -0.000000000098 -1268.18869572 17 1.264080636442e+03 -8.172825834625e+03 3.036821090578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 983040000 MDV= 982824459 LenX= 982824459 LenY= 982719042 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. -6.18474282e-01 -3.59106166e-02 2.43076425e+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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 0.010867146 0.012993469 -0.021389460 0.010955637 0.014938034 0.009748001 0.013681722 -0.008487735 0.012945273 -0.018468727 0.005857271 0.012385966 -0.012281426 -0.041482074 -0.010600399 -0.026835017 0.016490164 -0.032364546 0.033149370 -0.007977026 -0.023913573 0.015788588 -0.000525947 0.016993022 0.003893881 0.006181600 -0.005399949 0.001434664 0.005612635 0.002340783 0.002907627 -0.006930370 0.011418906 -0.026494075 -0.023485446 0.027459053 0.009774144 0.013543729 -0.004638698 -0.018986965 -0.001111703 0.004980296 -0.000632473 -0.002395075 0.001553808 -0.015725508 -0.009941167 -0.017010459 -0.034822756 -0.007086295 0.007211886 0.002377756 0.002470171 0.009042653 -0.000972446 0.001487752 -0.001907865 0.032913243 -0.005760429 0.013045247 0.016961395 0.035692085 -0.015903407 0.039940143 -0.005129059 0.012351922 0.001697606 0.000140885 -0.007993245 0.005973280 0.002639057 -0.006127719 -0.038923756 0.002893355 -0.000028435 -0.005147223 -0.006335293 -0.002802140 0.000120404 0.008848892 0.007587568 -0.000992620 -0.008223855 -0.001893749 0.002247613 -0.000129193 0.008388417 -0.001280944 0.006507006 0.004806970 -0.001687219 -0.003309516 -0.004899612 0.000153724 0.000902084 0.005969617 0.005653574 -0.004657859 -0.000591285 0.004282725 -0.005378714 -0.006780094 -0.004245703 0.006085147 0.001784927 -0.005187498 -0.005678792 0.000160969 -0.003814827 -0.004962997 -0.000056450 -0.004872043 0.003812560 0.002548672 0.000716799 0.003117636 -0.006492010 0.001945919 -0.002469695 0.007203588 -0.004519667 0.004010653 -0.004933375 -0.001303061 -0.008768201 -0.005723387 -0.000062160 0.003375425 -0.008661468 -0.005404640 0.002748314 -0.002513726 0.000680077 0.002742837 0.007376183 0.006519921 -0.000659820 -0.001117663 -0.002308154 -0.005401914 0.002861430 0.003328257 0.003089463 -0.005899055 0.003870550 -0.005015050 -0.004953765 0.004230748 0.004788516 0.003801948 -0.001266809 0.007697614 0.002794913 0.000640509 -0.001448486 -0.003912316 0.003357030 -0.000616822 0.007410555 0.001864712 0.001595598 -0.003607193 0.003512032 -0.005435109 0.005051947 -0.004356129 0.006701263 0.001176881 -0.000675696 0.000802692 -0.005146241 -0.004173254 0.001037733 0.006859884 0.041482074 0.011251738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1268.22449819993 -1268.22450713429 -0.000008934362 -1268.22450670829 0.000000425997 -1268.22450722256 -0.000000514266 -1268.22450724212 -0.000000019559 -1268.22450724516 -0.000000003040 -1268.22450724537 -0.000000000214 -1268.22450724535 0.000000000017 -1268.22450725 8 1.262163059566e+03 -8.133508279754e+03 3.018784620684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 983040000 MDV= 982824459 LenX= 982824459 LenY= 982719042 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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-10.014991 -9.957568 -9.952611 -9.946915 -9.945662 -9.938486 -9.910472 -9.905079 -9.904868 -9.904289 -9.902710 -9.901403 -9.899509 -9.899447 -9.891421 -9.889444 -9.886116 -1.006089 -0.994509 -0.990268 -0.929793 -0.922150 -0.918162 -0.914125 -0.752976 -0.735268 -0.716404 -0.708794 -0.696282 -0.679681 -0.671267 -0.659691 -0.641269 -0.612505 -0.590282 -0.556590 -0.543348 -0.537659 -0.535233 -0.510691 -0.503682 -0.492822 -0.482343 -0.450706 -0.445681 -0.436919 -0.432992 -0.431542 -0.424432 -0.420073 -0.414706 -0.410229 -0.405392 -0.398710 -0.395380 -0.393843 -0.386120 -0.384452 -0.378895 -0.374426 -0.372779 -0.367000 -0.362145 -0.359087 -0.347816 -0.346169 -0.343560 -0.338410 -0.335529 -0.331417 -0.327128 -0.322345 -0.316657 -0.314788 -0.309236 -0.306549 -0.303650 -0.296340 -0.294976 -0.293393 -0.289591 -0.286598 -0.279586 -0.276876 -0.259035 -0.254291 -0.244705 -0.241783 -0.229796 -0.218120 -0.212229 -0.193023 -0.048231 -0.035452 -0.027591 0.044785 0.049723 0.053684 0.060097 0.074512 0.081946 0.083312 0.089602 0.092406 0.096815 0.100583 0.106102 0.108809 0.114897 0.121873 0.122753 0.127761 0.132833 0.133633 0.136774 0.141279 0.143204 0.144572 0.149391 0.152453 0.154849 0.156907 0.158806 0.160066 0.166561 0.168247 0.168845 0.175428 0.178383 0.178909 0.183099 0.186172 0.188275 0.193111 0.194180 0.199945 0.201398 0.203755 0.206649 0.210105 0.212286 0.220079 0.221272 0.224402 0.227441 0.233878 0.238026 0.243655 0.247127 0.250642 0.253713 0.257743 0.259807 0.266392 0.266939 0.273447 0.276520 0.286745 0.288011 0.300723 0.305610 0.309573 0.310832 0.315798 0.324346 0.329940 0.331048 0.337527 0.343941 0.347920 0.353890 0.361527 0.366442 0.372858 0.382073 0.384542 0.389548 0.394967 0.403579 0.405730 0.414771 0.418093 0.427908 0.432270 0.435170 0.442409 0.447667 0.452703 0.455229 0.460738 0.475683 0.480476 0.481271 0.491594 0.500713 0.503075 0.509784 0.516517 0.522776 0.529500 0.539387 0.559425 0.575508 0.583494 0.591154 0.604034 0.615828 0.629346 0.644835 0.657950 0.672770 0.688106 0.697000 0.705052 0.714589 0.730587 0.742765 0.754530 0.777026 0.791959 0.831681 0.840859 0.851257 0.853650 0.861044 0.871406 0.872898 0.884885 0.887846 0.895103 0.898960 0.905876 0.912387 0.917405 0.932621 0.934986 0.942015 0.955641 0.962543 0.975538 0.986633 1.000184 1.011777 1.018603 1.038771 1.049699 1.059863 1.065046 1.071821 1.079348 1.082620 1.089502 1.094714 1.102722 1.107229 1.115297 1.119688 1.130147 1.139571 1.156196 1.159938 1.166964 1.175690 1.198473 1.213945 1.215821 1.231069 1.240464 1.258719 1.269267 1.286961 1.297154 1.304528 1.326343 1.337101 1.344188 1.356592 1.361194 1.409702 1.457370 1.472617 1.530908 1.645556 1.671481 1.715644 1.747572 1.755893 1.785363 1.838059 22.370392 22.383679 22.385703 22.449522 22.471836 22.516134 22.545086 22.574301 22.595026 22.607899 22.623466 22.635014 22.639758 22.648131 22.649026 22.666011 22.678242 22.697222 22.701415 41.511120 41.524412 41.534798 41.536660 41.549789 41.555317 41.567659 29.115564 29.115447 29.116193 29.116806 29.118169 29.116672 29.117289 15.958049 15.958106 15.958388 15.958955 15.958851 15.959829 15.959037 15.959636 15.954880 15.957741 15.956699 15.956775 15.957339 15.956557 15.956526 15.956833 15.956216 15.954398 15.954364 2.481226 2.478591 2.485617 2.805145 2.358822 2.801318 2.812822 1.461867 1.479649 1.577162 1.481515 1.528569 1.520129 1.498641 1.515937 1.538005 1.549943 1.568501 1.475885 1.575460 1.655533 1.506366 1.363235 1.609506 1.632597 1.411173 1.055416 1.587916 1.243785 1.145918 1.439539 1.472438 1.366528 1.554144 1.468955 1.216368 1.370065 1.440671 1.621591 1.517036 1.212289 1.355667 1.430786 1.309618 1.321089 1.378871 1.373511 1.328709 1.267706 1.271307 1.391671 1.471653 1.383804 1.553361 1.472151 1.495749 1.331603 1.663756 1.432325 1.359610 1.321906 1.453441 1.564466 1.635516 1.890631 1.754614 1.642819 2.111996 2.197006 2.266455 2.286877 2.414503 2.422270 2.432120 2.202772 2.256379 2.228541 2.283666 1.915494 1.767615 1.863393 1.934948 1.176322 1.438752 1.609944 1.292575 1.447856 1.230235 1.241757 1.180762 1.236009 1.325738 1.273119 1.229290 1.257772 1.219144 1.456953 1.507665 1.401451 1.365476 1.203876 1.365257 1.420567 1.102244 1.177003 1.257583 1.196282 1.377689 1.252346 1.207587 1.345248 1.394510 1.223269 1.333929 1.262964 1.304610 1.447550 1.312039 1.422516 1.561110 1.376158 1.458472 1.583621 1.471984 1.516394 1.522905 2.111224 1.696486 1.613801 1.467123 1.489592 1.356089 1.480733 1.391887 1.374440 1.326805 1.415369 1.590439 1.577513 1.435839 1.500048 1.478660 1.471359 1.529267 1.581957 1.520270 1.510708 1.744474 1.789589 1.773869 1.771940 1.997512 1.935102 2.047986 2.124141 1.727272 2.370748 2.052962 1.690224 1.865571 2.323087 1.789810 2.103725 2.398457 2.160837 2.431606 2.137908 1.998355 1.982431 2.070481 2.152020 2.184890 2.282803 2.324069 2.339717 2.360315 2.072470 1.950218 2.636755 2.643074 2.986400 2.418093 2.719321 2.118973 1.915853 1.939899 1.961503 1.860004 2.057907 2.158164 2.073780 2.405426 2.407865 2.402134 2.189340 2.518197 2.294393 1.924880 2.533747 2.512536 2.517832 2.501740 2.477340 2.774236 2.749387 2.902482 2.722460 2.794910 2.788518 2.777536 2.783986 2.907799 2.933780 2.911259 2.792912 2.887767 2.909399 2.932715 2.938973 2.885807 2.936489 2.921707 3.014271 2.839646 2.860831 2.850418 2.927921 2.880531 2.873154 2.840152 2.809029 2.755612 2.617510 2.806022 2.711287 2.755498 2.744726 2.723799 2.730483 2.707124 2.718509 2.802782 2.726226 2.725759 2.738284 2.772975 2.788180 2.899764 2.740077 2.745246 2.731976 2.806011 2.847985 2.735283 2.885747 2.844269 3.043195 2.939979 2.996494 2.883357 2.935516 2.969245 3.121915 3.065695 3.049502 5.053593 5.115230 5.161427 5.179547 5.191620 5.154135 5.000967 57.405475 57.404557 57.404540 57.416560 57.413884 57.412741 57.412756 57.405799 57.399793 57.390006 57.401105 57.389960 57.391708 57.387404 57.388840 57.376344 57.370609 57.384821 57.382254 105.850046 105.844808 105.847172 105.843927 105.843713 105.845485 105.844992 1.262163059566D+03 PT35615S Mon Jan 8 05:39:26 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13230 0.85942 0.94101 0.89659 1.09966 1.27699 1.07129 0.29324 0.40321 0.27795 1.13230 0.85932 0.94473 0.89754 1.24015 1.18077 1.04036 0.42999 0.35341 0.15832 1.13230 0.85932 0.94384 0.90325 1.04846 1.24048 1.17133 0.19306 0.43445 0.32018 1.13230 0.85935 0.94780 0.86991 1.08321 1.26084 1.11803 0.23426 0.45979 0.27203 1.13248 0.85919 0.97371 0.84582 1.05303 1.10743 1.23899 0.37534 0.25495 0.39041 1.13248 0.85919 0.97362 0.84635 1.28670 1.02675 1.08624 0.38918 0.35215 0.27254 1.13250 0.85919 0.97643 0.84256 1.24308 1.01006 1.14202 0.34526 0.36642 0.30471 1.17439 0.81402 0.74606 0.51982 0.90521 0.93813 0.73261 0.04433 0.13393 -0.00133 1.17423 0.81409 0.72639 0.62130 0.87404 0.90162 0.91688 0.07037 0.14785 0.19875 1.17423 0.81410 0.72221 0.63850 0.85740 0.89491 0.93732 0.04350 0.14314 0.21828 1.17422 0.81418 0.72704 0.60916 0.87503 0.90379 0.92221 0.06393 0.15867 0.24624 1.17432 0.81398 0.73820 0.55877 0.89094 0.84025 0.85514 0.03547 0.06407 0.00574 1.17423 0.81415 0.72178 0.64647 0.86995 0.93805 0.88008 0.08914 0.21665 0.14340 1.17422 0.81422 0.72822 0.59785 0.90033 0.93462 0.86537 0.13321 0.27121 0.06814 1.17424 0.81412 0.72195 0.65076 0.87552 0.88444 0.92487 0.11150 0.14267 0.15738 1.17435 0.81420 0.74826 0.57698 0.79267 0.89591 0.92903 0.10844 0.16282 0.10240 1.17433 0.81402 0.74172 0.55374 0.68997 0.91749 0.97997 -0.07275 0.04295 0.14756 1.17422 0.81416 0.72292 0.62857 0.92690 0.85779 0.90597 0.21177 0.05421 0.16194 1.17423 0.81417 0.72311 0.62820 0.93310 0.88845 0.86708 0.20409 0.11573 0.08620 1.17430 0.81421 0.74607 0.59869 0.71126 0.98340 0.93571 0.02175 0.22977 0.09711 1.17457 0.81400 0.81210 0.19113 0.75542 0.90046 0.81359 0.13124 0.05646 0.07096 1.17457 0.81402 0.81071 0.19865 0.92023 0.74761 0.80483 0.04470 0.14120 0.09336 1.17413 0.81428 0.72812 0.70638 0.93163 0.89811 0.93549 0.20032 0.18292 0.20789 1.17413 0.81428 0.72815 0.70313 0.86688 0.94327 0.95447 0.15092 0.21320 0.22243 1.17458 0.81404 0.81260 0.18275 0.93157 0.73268 0.80344 0.02947 0.14659 0.07660 1.17413 0.81428 0.72750 0.71227 0.86438 0.94719 0.95443 0.14989 0.22206 0.21243 0.52511 0.26465 0.51781 0.26304 0.52048 0.26789 0.51685 0.28544 0.51371 0.21684 0.51758 0.24307 0.51751 0.26040 0.51965 0.24747 0.51613 0.26796 0.52029 0.25176 0.51708 0.24416 0.51851 0.25406 0.51498 0.24064 0.51674 0.26611 0.52213 0.25934 0.52283 0.27931 0.52272 0.20119 0.51752 0.24444 0.51744 0.26453 0.51452 0.26256 0.51664 0.26774 0.51889 0.22925 0.51848 0.24788 0.50701 0.23757 0.50877 0.25317 0.50853 0.24722 0.50806 0.24671 0.50843 0.24567 0.50826 0.24823 0.50646 0.22718 0.50836 0.24610 0.50940 0.26160 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 55 56 57 58 O O O O O O O C C C C C C C C C C C C C C C C C C C 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 H H -0.251663 -0.236904 -0.246678 -0.237530 -0.231356 -0.225214 -0.222231 -0.007170 -0.445524 -0.443590 -0.494464 0.023114 -0.493896 -0.487392 -0.457439 -0.305056 0.010997 -0.458453 -0.434353 -0.312270 0.280062 0.250128 -0.779275 -0.770866 0.295671 -0.778570 0.210243 0.219155 0.211625 0.197709 0.269448 0.239348 0.222088 0.232878 0.215909 0.227951 0.238760 0.227425 0.244375 0.217151 0.218530 0.197860 0.276083 0.238045 0.218027 0.222921 0.215622 0.251865 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0.04478 0.04972 0.05368 0.06010 0.07451 0.08195 0.08331 0.08960 0.09241 0.09682 0.10058 0.10610 0.10881 0.11490 0.12187 0.12275 0.12776 0.13283 0.13363 0.13677 0.14128 0.14320 0.14457 0.14939 0.15245 0.15485 0.15691 0.15881 0.16007 0.16656 0.16825 0.16885 0.17543 0.17838 0.17891 0.18310 0.18617 0.18827 0.19311 0.19418 0.19995 0.20140 0.20375 0.20665 0.21010 0.21229 0.22008 0.22127 0.22440 0.22744 0.23388 0.23803 0.24365 0.24713 0.25064 0.25371 0.25774 0.25981 0.26639 0.26694 0.27345 0.27652 0.28674 0.28801 0.30072 0.30561 0.30957 0.31083 0.31580 0.32435 0.32994 0.33105 0.33753 0.34394 0.34792 0.35389 0.36153 0.36644 0.37286 0.38207 0.38454 0.38955 0.39497 0.40358 0.40573 0.41477 0.41809 0.42791 0.43227 0.43517 0.44241 0.44767 0.45270 0.45523 0.46074 0.47568 0.48048 0.48127 0.49159 0.50071 0.50307 0.50978 0.51652 0.52278 0.52950 0.53939 0.55943 0.57551 0.58349 0.59115 0.60403 0.61583 0.62935 0.64483 0.65795 0.67277 0.68811 0.69700 0.70505 0.71459 0.73059 0.74277 0.75453 0.77703 0.79196 0.83168 0.84086 0.85126 0.85365 0.86104 0.87141 0.87290 0.88488 0.88785 0.89510 0.89896 0.90588 0.91239 0.91741 0.93262 0.93499 0.94201 0.95564 0.96254 0.97554 0.98663 1.00018 1.01178 1.01860 1.03877 1.04970 1.05986 1.06505 1.07182 1.07935 1.08262 1.08950 1.09471 1.10272 1.10723 1.11530 1.11969 1.13015 1.13957 1.15620 1.15994 1.16696 1.17569 1.19847 1.21394 1.21582 1.23107 1.24046 1.25872 1.26927 1.28696 1.29715 1.30453 1.32634 1.33710 1.34419 1.35659 1.36119 1.40970 1.45737 1.47262 1.53091 1.64556 1.67148 1.71564 1.74757 1.75589 1.78536 1.83806 22.37039 22.38368 22.38570 22.44952 22.47184 22.51613 22.54509 22.57430 22.59503 22.60790 22.62347 22.63501 22.63976 22.64813 22.64903 22.66601 22.67824 22.69722 22.70141 41.51112 41.52441 41.53480 41.53666 41.54979 41.55532 41.56766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80441 -18.79229 -18.79134 -18.76189 -18.75008 -18.74967 -18.74524 -10.03307 -10.02025 -10.01499 -9.95757 -9.95261 -9.94692 -9.94566 -9.93849 -9.91047 -9.90508 -9.90487 -9.90429 -9.90271 -9.90140 -9.89951 -9.89945 -9.89142 -9.88944 -9.88612 -1.00609 -0.99451 -0.99027 -0.92979 -0.92215 -0.91816 -0.91412 -0.75298 -0.73527 -0.71640 -0.70879 -0.69628 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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 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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13243 0.85934 0.94790 0.91423 1.15656 1.19895 1.04017 0.36744 0.36187 0.30027 1.13242 0.85926 0.94902 0.91463 1.20966 1.18048 1.02221 0.42437 0.39244 0.19317 1.13242 0.85925 0.94958 0.91597 1.03015 1.20787 1.17127 0.24176 0.42052 0.35787 1.13242 0.85929 0.95082 0.89828 1.04738 1.25056 1.11238 0.26272 0.46367 0.31130 1.13250 0.85919 0.97054 0.86693 1.08499 1.05864 1.24231 0.38012 0.25172 0.42022 1.13251 0.85918 0.97174 0.86430 1.26272 1.04778 1.07317 0.38914 0.36370 0.29413 1.13254 0.85917 0.97655 0.85667 1.20919 1.02030 1.14690 0.36019 0.34739 0.34445 1.17450 0.81402 0.74391 0.55797 0.89629 0.92992 0.70038 0.04481 0.13069 0.01286 1.17429 0.81416 0.72636 0.62872 0.86175 0.89910 0.90227 0.06177 0.16935 0.19240 1.17426 0.81413 0.72181 0.65409 0.85007 0.89327 0.92994 0.05085 0.13860 0.20618 1.17429 0.81421 0.72545 0.63308 0.86595 0.89751 0.90094 0.08946 0.18644 0.19510 1.17447 0.81393 0.74235 0.58747 0.86226 0.85853 0.81400 0.02367 0.11660 0.00242 1.17427 0.81417 0.72187 0.65228 0.86348 0.92869 0.87684 0.09056 0.20769 0.14963 1.17430 0.81425 0.72774 0.61836 0.89039 0.92901 0.84294 0.14007 0.25483 0.06449 1.17427 0.81414 0.72118 0.65984 0.86489 0.88607 0.91904 0.10558 0.14685 0.13919 1.17445 0.81422 0.74764 0.60481 0.79804 0.85226 0.92205 0.12046 0.13178 0.12541 1.17448 0.81395 0.74550 0.58453 0.64762 0.91389 0.97209 -0.03762 0.02305 0.15607 1.17426 0.81418 0.72317 0.64285 0.92486 0.85026 0.89946 0.20241 0.05688 0.15728 1.17427 0.81421 0.72317 0.63398 0.92434 0.88689 0.85770 0.19354 0.12655 0.07396 1.17442 0.81418 0.74691 0.62458 0.68502 0.97297 0.92248 0.04252 0.22058 0.09572 1.17470 0.81400 0.81626 0.22123 0.76997 0.85356 0.79502 0.11660 0.05931 0.07183 1.17468 0.81403 0.81331 0.22435 0.90685 0.73628 0.78228 0.03093 0.13509 0.09361 1.17415 0.81431 0.72488 0.73111 0.92263 0.90367 0.92620 0.20965 0.18011 0.19520 1.17417 0.81433 0.72718 0.71610 0.85477 0.94215 0.94859 0.14410 0.21816 0.22209 1.17472 0.81402 0.81605 0.21612 0.89727 0.74316 0.77352 0.02858 0.13466 0.08142 1.17415 0.81430 0.72445 0.73474 0.85503 0.95330 0.94379 0.14251 0.23160 0.20363 0.51810 0.27767 0.51134 0.28294 0.51387 0.27411 0.51191 0.29064 0.50868 0.22777 0.51363 0.25417 0.51363 0.27083 0.51207 0.22584 0.51208 0.27506 0.51464 0.26512 0.51246 0.26061 0.51398 0.26056 0.51073 0.24359 0.51210 0.28117 0.51657 0.26147 0.51592 0.29313 0.51709 0.19089 0.51247 0.25935 0.51236 0.27248 0.50989 0.27032 0.51302 0.27692 0.51477 0.24555 0.51157 0.24677 0.49679 0.20705 0.50557 0.25702 0.50562 0.25687 0.50224 0.24974 0.50467 0.24847 0.50528 0.24717 0.49458 0.19945 0.50586 0.25747 0.50613 0.27255 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 55 56 57 58 O O O O O O O C C C C C C C C C C C C C C C C C C C 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 H H -0.279161 -0.277661 -0.286664 -0.288818 -0.267164 -0.258375 -0.253352 -0.005334 -0.430170 -0.433199 -0.482423 0.004300 -0.479476 -0.456380 -0.431052 -0.291119 0.006450 -0.445606 -0.408596 -0.299397 0.307513 0.288603 -0.781896 -0.761633 0.320480 -0.777511 0.204234 0.205725 0.212015 0.197450 0.263557 0.232196 0.215534 0.262093 0.212863 0.220233 0.226931 0.225465 0.245678 0.206730 0.221961 0.190951 0.292021 0.228174 0.215166 0.219795 0.210056 0.239680 0.241657 0.296155 0.237412 0.237509 0.248020 0.246864 0.247550 0.305974 0.236671 0.221319 0.00000 -4.10662502e-01 3.52906896e-01 2.40926227e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0438 0.8970 6.1237 6.2765 -126.2682 -160.1345 -163.9049 6.3448 -0.0597 -8.0225 23.8343 -10.0320 -13.8024 6.3448 -0.0597 -8.0225 21.8377 40.3601 17.4059 1.7962 -21.1161 34.6524 -12.8309 46.3941 25.9697 -21.8602 -8618.4739 -3049.2563 -2247.4663 108.7490 65.6851 -26.6560 -277.5551 127.1457 -242.5026 -2115.2917 -2038.5135 -929.0490 33.0494 86.9845 41.2564 0 -1268.2245072 7.896E-9 6.255E-6 17.7202496,-7.458534,-10.2617155,4.7171859,-0.044363,-5.964558 C01 [X(C19H32O7)] -0.4106625 0.3529069 2.4092623 @ -0.000006594 0.000004682 0.000005889 0.000006950 -0.000003190 -0.000002771 -0.000007396 0.000000650 -0.000003533 0.000005455 -0.000007444 -0.000028178 0.000008068 0.000012121 0.000003074 0.000010925 -0.000005135 0.000009864 -0.000008092 0.000003017 -0.000000229 0.000003201 0.000002914 -0.000003827 0.000002761 -0.000007279 0.000012095 -0.000002114 0.000005754 -0.000007304 -0.000008220 0.000009154 -0.000002340 0.000015596 0.000005909 -0.000012166 -0.000011511 -0.000005044 -0.000000718 0.000009046 -0.000008636 0.000000875 0.000002800 0.000006219 -0.000000801 -0.000007502 0.000005633 -0.000003092 0.000010988 0.000001750 -0.000001549 -0.000003306 -0.000002360 -0.000007368 0.000001941 0.000000991 0.000004061 -0.000015921 -0.000000218 0.000003085 -0.000014538 -0.000016711 -0.000001850 -0.000012225 -0.000001669 -0.000005443 0.000003566 -0.000003579 -0.000001093 -0.000004065 0.000003866 0.000013342 0.000009519 -0.000001406 0.000032428 0.000010732 -0.000012634 0.000000709 0.000002517 -0.000001200 -0.000006445 0.000000704 0.000005896 0.000001075 -0.000002071 0.000003027 -0.000005363 0.000004449 -0.000002627 -0.000001103 0.000000941 0.000002100 0.000000011 0.000001318 0.000002308 -0.000002178 -0.000000717 0.000004118 -0.000000110 -0.000004082 0.000003398 0.000005059 0.000001447 -0.000001460 -0.000000303 0.000001373 0.000004523 -0.000001947 -0.000002853 0.000006357 -0.000000009 0.000003719 0.000004590 -0.000001458 0.000001613 -0.000002760 0.000001678 -0.000000879 0.000002942 -0.000002488 0.000003427 -0.000001645 0.000000227 0.000000290 0.000003212 0.000004748 0.000000815 -0.000003050 0.000003292 0.000002475 -0.000003606 0.000002614 -0.000001259 0.000000101 0.000001091 -0.000003075 -0.000001848 0.000003953 -0.000000446 0.000001258 0.000004545 -0.000002442 -0.000000744 0.000006303 -0.000001660 0.000001743 0.000002284 0.000001548 -0.000001177 -0.000001103 -0.000000570 -0.000002428 -0.000005540 0.000003693 -0.000004300 0.000001084 -0.000000185 -0.000002155 -0.000007939 0.000003821 -0.000004609 -0.000001200 -0.000000187 -0.000003991 -0.000007247 -0.000007772 0.000000609 0.000001470 -0.000004067 -0.000000239 0.000004158 -0.000001952 0.000004306 -0.000002318 340.19909999999976 AuxInfo=1/0/N:26,24,23,14,19,11,18,9,10,15,13,20,16,25,22,21,8,17,12,7,6,5,4,1,3,2/CRV:14.3,15.3,16.3,20.1,21.1,22.1/rA:58OOOOO1O1O1CCCCCCCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s8;s2s10;s12;s11;s13;s1s14;s3s15;s17;s18;s4s19;s2s5;s3s6;s21;s22;s4s7;s25;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000227209 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C19H32O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.19909999999976 0 1 AuxInfo=1/0/N:26,24,23,14,19,11,18,9,10,15,13,20,16,25,22,21,8,17,12,7,6,5,4,1,3,2/CRV:14.3,15.3,16.3,20.1,21.1,22.1/rA:58OOOOO1O1O1CCCCCCCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s8;s2s10;s12;s11;s13;s1s14;s3s15;s17;s18;s4s19;s2s5;s3s6;s21;s22;s4s7;s25;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13167.inp" -scrdir="/scratch/" chk=000227209-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227209 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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| 0.000365 0.000089 0.065080 0.022750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.975054e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2584.3360666446 324 752 324 101 101 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 58 58 58 1.00e+00 60 F C19H32O7 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 0 0 0 0 340.19909999999976 AuxInfo=1/0/N:26,24,23,14,19,11,18,9,10,15,13,20,16,25,22,21,8,17,12,7,6,5,4,1,3,2/CRV:14.3,15.3,16.3,20.1,21.1,22.1/rA:58OOOOO1O1O1CCCCCCCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s9;s8;s2s10;s12;s11;s13;s1s14;s3s15;s17;s18;s4s19;s2s5;s3s6;s21;s22;s4s7;s25;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2676102 0.1109872 0.1018853 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= 24310 NPrTT= 121920 LenC2= 20551 LenP2D= 61402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.20D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 306 307 309 309 311 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1267.58556010119 -1267.78490762691 -0.199347525724 -1267.87432563031 -0.089418003401 -1267.10629293228 0.768032698033 -1268.16627767655 -1.059984744270 -1268.22077525941 -0.054497582858 -1268.22409648721 -0.003321227800 -1268.22430862150 -0.000212134297 -1268.22437570271 -0.000067081206 -1268.22438619056 -0.000010487845 -1268.22442231928 -0.000036128725 -1268.22442627040 -0.000003951121 -1268.22442584758 0.000000422818 -1268.22442634196 -0.000000494379 -1268.22442638393 -0.000000041969 -1268.22442638455 -0.000000000619 -1268.22442638465 -0.000000000097 -1268.22442638466 -0.000000000007 -1268.22442638 18 1.262163326425e+03 -8.133508388201e+03 3.018784568747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338026 IEndB= 338026 NGot= 939524096 MDV= 939308011 LenX= 939308011 LenY= 939202594 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523188 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 2.35D+02 5.12D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.19D+02 3.32D+00. 174 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 2.48D-01 3.94D-02. 174 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 8.62D-05 6.56D-04. 88 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 5.19D-09 6.54D-06. 3 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 3.68D-13 6.98D-08. 1 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 2.76D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 788 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.033 -9.548 203.124 1.713 6.276 211.691 350.512 -7.571 348.441 4.870 22.870 379.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12025.500S Mon Jan 8 06:30:01 2018 -18.80441 -18.79230 -18.79133 -18.76188 -18.75009 -18.74968 -18.74524 -10.03307 -10.02026 -10.01499 -9.95757 -9.95261 -9.94692 -9.94566 -9.93849 -9.91047 -9.90507 -9.90486 -9.90428 -9.90270 -9.90140 -9.89951 -9.89944 -9.89142 -9.88944 -9.88612 -1.00609 -0.99451 -0.99027 -0.92979 -0.92215 -0.91816 -0.91412 -0.75297 -0.73527 -0.71640 -0.70879 -0.69628 -0.67968 -0.67127 -0.65969 -0.64127 -0.61250 -0.59028 -0.55659 -0.54335 -0.53766 -0.53523 -0.51069 -0.50368 -0.49282 -0.48234 -0.45071 -0.44568 -0.43692 -0.43299 -0.43154 -0.42443 -0.42007 -0.41471 -0.41023 -0.40539 -0.39871 -0.39538 -0.39384 -0.38612 -0.38445 -0.37890 -0.37443 -0.37278 -0.36700 -0.36214 -0.35909 -0.34782 -0.34617 -0.34356 -0.33841 -0.33553 -0.33142 -0.32713 -0.32235 -0.31666 -0.31479 -0.30924 -0.30655 -0.30365 -0.29634 -0.29498 -0.29339 -0.28959 -0.28659 -0.27959 -0.27688 -0.25904 -0.25429 -0.24470 -0.24178 -0.22979 -0.21813 -0.21223 -0.19303 -0.04823 -0.03545 -0.02759 0.04478 0.04972 0.05367 0.06010 0.07450 0.08195 0.08331 0.08960 0.09240 0.09682 0.10058 0.10610 0.10881 0.11490 0.12187 0.12275 0.12776 0.13283 0.13363 0.13677 0.14128 0.14321 0.14457 0.14939 0.15245 0.15485 0.15690 0.15881 0.16006 0.16655 0.16825 0.16884 0.17542 0.17838 0.17891 0.18310 0.18618 0.18827 0.19311 0.19418 0.19994 0.20140 0.20375 0.20664 0.21010 0.21228 0.22008 0.22127 0.22439 0.22744 0.23388 0.23802 0.24365 0.24714 0.25063 0.25372 0.25774 0.25980 0.26639 0.26694 0.27344 0.27651 0.28673 0.28800 0.30073 0.30560 0.30956 0.31082 0.31580 0.32434 0.32993 0.33105 0.33753 0.34395 0.34790 0.35390 0.36151 0.36645 0.37285 0.38208 0.38454 0.38955 0.39495 0.40359 0.40572 0.41477 0.41811 0.42790 0.43226 0.43517 0.44241 0.44767 0.45270 0.45524 0.46076 0.47566 0.48046 0.48127 0.49160 0.50070 0.50307 0.50977 0.51652 0.52277 0.52950 0.53939 0.55944 0.57548 0.58349 0.59116 0.60402 0.61585 0.62936 0.64484 0.65794 0.67278 0.68809 0.69702 0.70505 0.71461 0.73059 0.74279 0.75454 0.77703 0.79194 0.83170 0.84085 0.85127 0.85367 0.86104 0.87141 0.87288 0.88489 0.88785 0.89511 0.89896 0.90590 0.91239 0.91741 0.93261 0.93499 0.94202 0.95564 0.96254 0.97554 0.98663 1.00019 1.01177 1.01860 1.03877 1.04970 1.05986 1.06505 1.07183 1.07935 1.08262 1.08951 1.09470 1.10272 1.10722 1.11529 1.11969 1.13015 1.13958 1.15619 1.15994 1.16697 1.17568 1.19847 1.21394 1.21582 1.23107 1.24046 1.25873 1.26927 1.28695 1.29715 1.30453 1.32634 1.33711 1.34418 1.35659 1.36120 1.40970 1.45738 1.47260 1.53090 1.64555 1.67148 1.71565 1.74759 1.75589 1.78535 1.83804 22.37039 22.38368 22.38570 22.44952 22.47184 22.51613 22.54509 22.57430 22.59503 22.60791 22.62347 22.63501 22.63976 22.64813 22.64903 22.66601 22.67825 22.69722 22.70141 41.51113 41.52441 41.53480 41.53666 41.54979 41.55531 41.56765 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 55 56 57 58 O O O O O O O C C C C C C C C C C C C C C C C C C C 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 H H -0.279167 -0.277562 -0.286664 -0.288819 -0.267124 -0.258392 -0.253381 -0.005393 -0.429940 -0.433267 -0.482482 0.003677 -0.479055 -0.456134 -0.430858 -0.291212 0.006130 -0.445257 -0.408584 -0.299563 0.307534 0.288606 -0.781969 -0.761675 0.320601 -0.777610 0.204267 0.205659 0.211973 0.197438 0.263614 0.232188 0.215526 0.262259 0.212787 0.220162 0.226893 0.225386 0.245626 0.206708 0.221975 0.190969 0.292067 0.228124 0.215139 0.219786 0.210036 0.239707 0.241689 0.296148 0.237426 0.237523 0.248035 0.246869 0.247558 0.305983 0.236693 0.221347 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 O O O O O O O C C C C C C C C C C C C C C C C C C C -0.279167 -0.277562 -0.286664 -0.288819 -0.267124 -0.258392 -0.253381 0.198874 -0.012308 0.027785 -0.034767 0.265936 -0.046106 -0.003855 0.021476 0.121732 0.298197 -0.001995 0.021238 0.181833 0.307534 0.288606 -0.010872 -0.019212 0.320601 -0.013587 0.00000 -4.62089329e-01 -9.99394607e-01 -2.21017251e+00 2.58033018e+02 -9.54817173e+00 2.03123962e+02 1.71327047e+00 6.27562577e+00 2.11690825e+02 -30.9849 -10.0379 -7.7238 -0.7368 -0.0012 -0.0008 -0.0008 6.1154 20.3350 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.2898 -4.4880 20.0297 23.2923 28.9497 35.0379 41.2452 50.4122 53.1525 58.3437 72.8308 75.5514 87.5221 94.1089 101.4900 114.6360 134.3102 139.5727 154.5832 156.5781 160.2823 186.1096 199.7730 205.1346 224.6088 234.5199 238.7243 247.3104 271.9383 302.9815 326.0757 370.6537 383.3347 404.8912 407.9791 426.7795 436.2192 459.8415 494.9977 531.8334 555.3907 564.9708 569.6332 571.9082 577.7310 604.6233 612.9778 622.8121 639.1201 713.3382 733.0139 753.3125 787.1197 801.0479 822.5426 850.3071 854.6745 865.4368 876.1274 890.3183 902.5318 911.9409 923.3650 924.6762 936.3269 956.0527 984.3834 995.8279 998.9619 1003.4864 1005.7336 1021.7815 1025.9419 1041.0156 1042.9106 1050.8347 1052.9432 1054.2052 1057.8330 1083.2194 1093.1224 1108.3664 1125.1589 1134.8374 1144.7015 1146.7916 1166.3260 1171.5797 1176.0358 1192.7366 1199.8784 1205.4238 1214.7804 1217.6080 1229.5338 1247.4523 1251.5849 1280.4028 1282.1454 1283.9272 1305.0426 1308.1642 1311.7267 1318.2152 1325.4120 1332.0623 1338.6100 1346.6507 1353.9209 1359.3448 1366.1290 1371.9074 1375.6245 1382.1817 1384.7071 1385.5351 1385.5833 1444.2347 1448.9574 1453.3648 1453.9744 1455.1856 1455.9952 1458.0329 1460.1664 1460.6476 1463.4878 1466.2336 1466.7843 1468.0144 1474.3944 1487.7589 1491.6083 1633.0486 1637.4478 1655.3506 2951.1800 2960.5987 2963.4897 2982.5999 2986.2274 2990.0444 2996.6048 2997.2471 2999.4441 3000.7921 3001.9160 3004.9505 3005.4798 3006.5730 3011.0160 3021.8150 3037.2356 3042.4068 3048.5036 3061.6509 3064.9209 3065.8801 3070.8738 3072.2011 3073.5321 3087.1870 3092.5537 3098.5801 3098.6742 3134.1807 3138.5146 3138.7535 4.0638 5.0800 3.6700 3.9465 5.3824 7.3259 7.9136 4.9393 1.4329 2.5404 3.7003 5.4218 4.1614 3.3671 3.6643 3.8687 3.4598 3.2497 1.0874 1.0699 3.2782 3.3906 3.2413 2.6019 3.1221 2.6004 2.0108 2.5947 3.1464 3.3050 3.5115 2.9500 3.0960 2.5001 3.0339 2.6582 3.1600 2.9456 2.8086 3.0410 2.7974 3.2947 2.8361 2.7618 3.3461 4.5957 4.1466 3.9656 3.6309 1.7754 1.9962 1.8670 3.2124 1.8631 2.5144 3.5279 2.0309 2.6236 2.7533 1.6934 2.3847 4.2114 2.5967 3.0023 3.9443 2.2112 2.0278 1.7954 1.8373 1.8321 2.1873 2.1695 2.2018 2.8900 1.6993 1.9219 1.6755 1.6607 2.2392 2.3607 2.0267 1.9629 2.1348 1.9546 1.8858 1.8891 1.4589 1.3654 1.5154 2.5268 1.7715 1.9593 2.6786 1.4870 1.3317 1.3018 1.2895 1.2390 1.3059 1.2042 1.2190 1.2001 1.3344 1.2884 1.2575 1.2454 1.2799 1.4746 1.3584 1.3657 1.6128 1.4679 1.2804 1.3065 1.2609 1.3240 1.3427 1.0853 1.0828 1.0615 1.0550 1.0537 1.0545 1.0913 1.0844 1.0815 1.0734 1.0793 1.0664 1.0955 1.0930 1.0784 1.0911 9.3750 9.2879 9.6768 1.0832 1.0683 1.0601 1.0656 1.0604 1.0609 1.0627 1.0378 1.0606 1.0616 1.0378 1.0383 1.0836 1.0623 1.0623 1.0978 1.0866 1.0999 1.0971 1.0972 1.1003 1.1001 1.1008 1.1002 1.1057 1.1057 1.0951 1.0941 1.0946 1.1014 1.1022 1.1024 0.0021 0.0001 0.0009 0.0013 0.0027 0.0053 0.0079 0.0074 0.0024 0.0051 0.0116 0.0182 0.0188 0.0176 0.0222 0.0300 0.0368 0.0373 0.0153 0.0155 0.0496 0.0692 0.0762 0.0645 0.0928 0.0843 0.0675 0.0935 0.1371 0.1788 0.2200 0.2388 0.2680 0.2415 0.2975 0.2853 0.3543 0.3670 0.4055 0.5068 0.5084 0.6196 0.5422 0.5322 0.6580 0.9899 0.9180 0.9063 0.8738 0.5323 0.6319 0.6242 1.1726 0.7044 1.0023 1.5028 0.8740 1.1578 1.2452 0.7909 1.1445 2.0636 1.3044 1.5125 2.0374 1.1908 1.1577 1.0490 1.0802 1.0870 1.3035 1.3345 1.3654 1.8453 1.0889 1.2504 1.0944 1.0874 1.4763 1.6320 1.4269 1.4207 1.5923 1.4831 1.4559 1.4638 1.1693 1.1042 1.2349 2.1179 1.5027 1.6774 2.3289 1.2989 1.1861 1.1936 1.1901 1.1968 1.2649 1.1696 1.2233 1.2100 1.3528 1.3191 1.3016 1.3020 1.3513 1.5756 1.4671 1.4868 1.7734 1.6278 1.4276 1.4706 1.4245 1.4975 1.5187 1.3337 1.3394 1.3211 1.3141 1.3146 1.3171 1.3668 1.3622 1.3594 1.3545 1.3671 1.3517 1.3910 1.4000 1.4063 1.4303 14.7305 14.6725 15.6228 5.5583 5.5171 5.4856 5.5851 5.5712 5.5883 5.6226 5.4932 5.6220 5.6325 5.5101 5.5242 5.7670 5.6575 5.6743 5.9064 5.9059 5.9984 6.0074 6.0596 6.0896 6.0926 6.1162 6.1180 6.1539 6.2088 6.1710 6.1893 6.1922 6.3744 6.3968 6.3989 4.6109 0.0541 0.1054 0.1186 0.7403 1.0867 0.6236 3.4270 0.7365 0.3218 3.3101 1.3089 2.7057 0.7117 3.9788 1.2172 4.1759 2.7067 0.7594 0.4011 4.2036 3.0889 4.9181 1.7787 9.6799 7.4316 2.8254 3.3649 1.9913 9.1889 7.5166 2.8981 6.0828 2.8086 0.8616 0.8972 4.7345 0.5419 3.5944 3.9657 0.8561 2.7243 4.7233 1.7271 10.6725 6.1185 2.8917 4.9277 3.7248 7.8654 3.6026 3.5439 8.3768 14.4951 7.2115 4.8700 14.1125 10.9821 11.7951 7.3740 3.5343 22.7342 4.2581 75.7282 97.5188 31.0635 88.6476 31.0149 36.3646 79.3572 11.4505 6.1943 17.3844 21.5008 10.0195 2.4971 14.1540 24.8505 26.8714 14.3079 3.1422 2.0507 12.1129 3.2929 5.8953 2.4817 6.8953 3.4890 62.6469 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