Gaussian 09 GINC-KIMIK2031 CBGUSER 000292010 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 364.26839999999976 0 1 AuxInfo=1/0/N:27,28,29,19,21,18,20,16,17,13,15,23,22,14,10,11,8,9,24,25,6,7,26,12,4,5,1,2,3/E:(1,2)(12,13)(19,20)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:49OOONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s8;s9s10;s4s5;s8;s12;s9;s10;s11;s13;s16s18;s15;s17s20;s14;s14;s1s23;s2s22;s3s24s25;s1;s2;s3;s4;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12174.inp" -scrdir="/scratch/" chk=000292010.chk nprocshared=4 mem=7GB #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 000292010 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 27 27 27 28 28 28 29 29 29 24 27 25 28 26 29 6 12 30 7 12 7 8 9 10 13 11 15 11 16 17 14 18 31 22 23 20 32 19 33 21 34 19 35 36 21 37 38 25 39 24 40 26 26 41 42 43 44 45 46 47 48 49 1.3811 1.4547 1.3681 1.452 1.3917 1.4593 1.3978 1.4182 1.0029 1.3939 1.3581 1.421 1.439 1.4433 1.4209 1.4126 1.4188 1.4127 1.4693 1.4159 1.4162 1.468 1.386 1.0872 1.3993 1.4013 1.3853 1.0928 1.3862 1.0924 1.3862 1.0913 1.4082 1.0887 1.0891 1.4089 1.0887 1.0888 1.4094 1.0871 1.4007 1.0928 1.4133 1.4122 1.0955 1.0939 1.0959 1.0931 1.096 1.0961 1.094 1.0926 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 25 26 6 6 12 7 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 4 4 5 8 8 18 12 12 22 9 9 20 10 10 19 11 11 21 13 13 19 16 16 18 15 15 21 17 17 20 14 14 25 14 14 24 1 1 23 2 2 22 3 3 24 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 27 28 29 12 30 30 12 7 8 8 6 9 9 10 13 13 11 15 15 11 16 16 10 17 17 5 14 14 18 31 31 22 23 23 20 32 32 19 33 33 21 34 34 19 35 35 18 36 36 21 37 37 20 38 38 25 39 39 24 40 40 23 26 26 22 26 26 24 25 25 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.8829 118.796 112.5521 106.725 126.3524 126.9095 106.0803 106.0635 131.2857 122.6508 110.1468 129.0941 120.7591 116.7637 122.6823 120.554 117.65 121.641 120.709 121.1301 117.7662 121.1037 121.0458 117.7933 121.1609 110.9837 122.7693 126.2456 120.1827 119.7694 120.0479 120.2264 119.0093 120.7549 120.0737 118.7132 121.213 121.2763 119.1088 119.6149 121.1308 119.2693 119.5999 119.9115 120.4435 119.645 120.3093 120.1995 119.4911 119.8858 120.4303 119.6839 120.4074 120.1658 119.4269 119.6537 122.1488 118.1627 119.3112 120.9507 119.7321 114.9259 123.6844 121.2162 111.9327 127.5279 120.5371 121.4108 120.0775 118.4746 101.9835 108.447 111.5723 111.3728 111.8188 111.2583 109.4996 110.6247 101.6413 110.8827 111.8749 111.9567 102.2186 109.8705 110.0588 111.7806 111.6519 110.9334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 24 24 24 28 28 25 25 25 29 29 26 26 26 12 12 30 30 6 6 30 30 12 12 7 7 4 4 8 8 4 4 7 7 5 5 6 6 6 6 13 13 6 6 10 10 7 7 15 15 7 7 11 11 8 8 16 16 8 8 11 11 9 9 10 10 4 4 5 5 8 8 31 31 12 12 23 23 12 12 22 22 9 9 32 32 10 10 33 33 11 11 34 34 13 13 35 35 15 15 37 37 14 14 39 39 14 14 40 40 1 1 23 23 2 2 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 27 27 27 25 25 28 28 28 26 26 29 29 29 6 6 6 6 12 12 12 12 7 7 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 23 26 41 42 43 22 26 44 45 46 24 25 47 48 49 7 8 7 8 5 14 5 14 6 9 4 14 5 9 5 9 10 13 10 13 11 15 11 15 11 16 11 16 18 31 18 31 10 17 10 17 20 32 20 32 9 17 9 17 19 33 19 33 21 34 21 34 22 23 22 23 19 35 19 35 25 39 25 39 24 40 24 40 21 37 21 37 18 36 18 36 20 38 20 38 16 36 16 36 17 38 17 38 2 26 2 26 1 26 1 26 3 25 3 25 3 24 3 24 -130.8227 53.9227 -170.1838 72.2007 -50.6794 177.447 -1.9987 70.9659 -51.5352 -170.5766 72.6954 -109.5507 -177.9607 63.2264 -59.2122 -0.1439 179.8166 -178.9021 1.0583 -0.017 -179.6096 178.7322 -0.8604 -0.2663 179.757 0.1734 179.7486 0.2572 -179.7639 -179.7075 0.2714 179.8978 -0.0965 -0.1473 179.8584 179.7628 -0.2462 -0.2118 179.7792 -0.0225 179.994 179.972 -0.0115 -179.9944 0.0068 0.0114 -179.9873 0.0461 -179.9702 -179.945 0.0386 179.9778 -0.0604 -0.0315 179.9304 0.0709 -179.9122 -179.9461 0.0708 0.0041 179.9998 -179.9794 0.0162 -0.0186 179.9921 179.965 -0.0243 -31.5731 147.3179 148.8986 -32.2104 -0.0036 179.9994 179.9952 -0.0018 -179.8837 -2.0677 1.2449 179.0609 -179.793 1.1047 -0.908 179.9896 0.0032 179.9897 -179.9577 0.0288 0.0035 179.9991 -179.9921 0.0034 -0.0089 -179.995 179.9804 -0.0057 -0.0039 -179.9994 179.9931 -0.0024 0.0169 -179.9969 -179.9696 0.0165 -179.1618 0.3278 2.9356 -177.5748 -176.3948 -1.0116 2.7186 178.1018 -4.7167 177.4944 -179.6841 2.527 -0.5877 177.2316 -179.9908 -2.1714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 294 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 49 49 49 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= 23005 NPrTT= 119010 LenC2= 17678 LenP2D= 53955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.17D-05 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00342 0.00626 0.00772 0.00902 0.01058 0.01405 0.01496 0.01600 0.01609 0.01661 0.01670 0.01710 0.01782 0.01787 0.01804 0.01814 0.01941 0.01956 0.02020 0.02023 0.02030 0.02033 0.02039 0.02075 0.02084 0.02085 0.02089 0.02119 0.02120 0.02139 0.02140 0.02148 0.02189 0.02191 0.02246 0.02983 0.03135 0.03544 0.04648 0.10014 0.10106 0.10230 0.10594 0.10662 0.10683 0.14931 0.15750 0.15869 0.15884 0.15981 0.15990 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16023 0.16062 0.16112 0.16175 0.16222 0.16522 0.16875 0.18548 0.21996 0.21999 0.22396 0.22578 0.23242 0.23405 0.23770 0.24156 0.24478 0.24523 0.24690 0.24828 0.24989 0.24997 0.25006 0.25142 0.25237 0.26764 0.26937 0.27431 0.30577 0.33854 0.34064 0.34123 0.34153 0.34208 0.34315 0.34360 0.34422 0.34489 0.34490 0.34514 0.34531 0.34649 0.34914 0.34949 0.34961 0.34972 0.35116 0.35161 0.35265 0.35876 0.36329 0.36465 0.37401 0.38042 0.38785 0.39050 0.39567 0.39913 0.40408 0.40692 0.40791 0.41231 0.42035 0.42599 0.42843 0.43527 0.43594 0.43781 0.44140 0.45246 0.45597 0.46060 0.46281 0.46595 0.46632 0.47222 0.47607 0.47629 0.48733 0.49722 0.51289 0.54720 0.65218 RFO step: Lambda=-1.54348212D-08. 1 2 0.00116193 0.00000061 0.00000051 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.67215 2.79992 2.65719 2.79809 2.67267 2.80862 2.64134 2.65403 1.92282 2.64617 2.56299 2.67140 2.71385 2.72800 2.73222 2.69651 2.72758 2.69009 2.79194 2.69699 2.69963 2.77072 2.64673 2.07275 2.68148 2.68265 2.64738 2.06759 2.65211 2.06663 2.65176 2.06740 2.68716 2.06946 2.06966 2.68889 2.06994 2.07035 2.66784 2.06967 2.65368 2.06520 2.69618 2.69059 2.07975 2.09080 2.08773 2.08247 2.09227 2.07976 2.07998 2.08880 2.08685 2.00469 2.04516 1.98371 1.88385 2.20376 2.19519 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0.00025 0.00095 0.00100 0.00108 -0.00002 0.00004 -0.00010 -0.00012 -0.00012 0.00001 0.00002 0.00015 0.00016 0.00000 0.00003 -0.00013 -0.00011 0.00002 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00043 0.00039 0.00045 0.00042 0.00000 0.00000 0.00000 0.00000 0.00007 0.00019 0.00010 0.00023 -0.00001 -0.00003 -0.00005 -0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00009 -0.00003 -0.00003 -0.00015 0.00001 -0.00008 0.00003 -0.00006 0.00011 0.00005 0.00020 0.00014 -0.00027 -0.00021 -0.00015 -0.00009 -0.00001 -0.00004 0.00001 0.00000 0.00005 0.00007 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0.00000 0.00001 -0.00002 -0.00003 0.00004 -0.00001 -0.00004 -0.00001 0.00005 -0.00004 0.00000 -0.00002 0.00001 0.00004 0.00000 0.00006 0.00007 -0.00036 -0.00037 -0.00036 0.00059 0.00070 -0.00009 -0.00005 -0.00012 0.00005 0.00001 -0.00026 -0.00026 -0.00025 0.00001 0.00006 -0.00028 -0.00022 -0.00006 -0.00007 0.00022 0.00021 -0.00008 -0.00006 0.00009 0.00010 0.00004 0.00002 0.00000 -0.00003 -0.00009 0.00001 -0.00003 0.00007 -0.00003 0.00003 0.00000 0.00006 0.00012 0.00003 0.00002 -0.00007 -0.00006 -0.00006 0.00005 0.00004 0.00009 0.00002 0.00003 -0.00005 -0.00003 -0.00004 0.00003 0.00003 -0.00015 -0.00008 -0.00006 0.00002 0.00005 0.00004 -0.00004 -0.00005 0.00003 0.00004 -0.00005 -0.00003 0.00056 0.00059 0.00055 0.00058 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00015 0.00001 0.00012 -0.00006 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00015 0.00004 0.00004 -0.00008 0.00003 0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00012 -0.00016 -0.00001 -0.00005 -0.00002 -0.00003 -0.00002 0.00002 0.00010 0.00009 0.00001 -0.00002 -0.00001 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00005 0.00000 0.00006 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00007 -0.00014 -0.00003 -0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00001 -0.00012 0.00017 -0.00003 -0.00006 0.00005 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00007 -0.00004 -0.00011 0.00010 -0.00002 -0.00004 0.00000 -0.00003 0.00003 0.00002 0.00002 -0.00021 -0.00011 -0.00052 -0.00051 -0.00050 0.00071 0.00094 0.00086 0.00095 0.00096 0.00003 0.00005 -0.00036 -0.00038 -0.00038 0.00002 0.00009 -0.00013 -0.00006 -0.00006 -0.00005 0.00009 0.00010 -0.00006 -0.00005 0.00007 0.00006 0.00003 0.00002 -0.00004 -0.00005 -0.00010 -0.00002 -0.00002 0.00007 -0.00001 0.00006 0.00000 0.00007 0.00013 0.00002 0.00004 -0.00006 -0.00005 -0.00006 0.00004 0.00004 0.00010 0.00003 0.00004 -0.00004 -0.00004 -0.00003 0.00003 0.00004 -0.00017 -0.00009 -0.00006 0.00002 0.00005 0.00003 -0.00006 -0.00008 0.00002 0.00002 -0.00006 -0.00006 0.00099 0.00099 0.00101 0.00100 0.00000 -0.00002 0.00001 -0.00002 0.00010 0.00035 0.00010 0.00035 -0.00008 -0.00005 -0.00008 -0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00024 0.00001 0.00001 -0.00023 0.00005 -0.00005 0.00002 -0.00007 0.00008 0.00006 0.00018 0.00016 -0.00040 -0.00038 -0.00016 -0.00014 2.67212 2.79989 2.65717 2.79810 2.67277 2.80872 2.64135 2.65400 1.92280 2.64612 2.56302 2.67142 2.71384 2.72799 2.73223 2.69651 2.72758 2.69009 2.79193 2.69698 2.69964 2.77070 2.64672 2.07275 2.68143 2.68269 2.64737 2.06759 2.65211 2.06663 2.65175 2.06740 2.68716 2.06946 2.06966 2.68889 2.06994 2.07035 2.66790 2.06967 2.65363 2.06520 2.69624 2.69054 2.07975 2.09080 2.08772 2.08244 2.09229 2.07976 2.07997 2.08878 2.08684 2.00472 2.04524 1.98356 1.88382 2.20375 2.19522 1.84119 1.83111 2.29569 2.15638 1.93495 2.23928 2.10895 2.03480 2.14802 2.10036 2.05694 2.11929 2.10695 2.10690 2.04517 2.13112 2.10238 2.04666 2.13414 1.93370 2.16285 2.18663 2.10834 2.09068 2.08417 2.13219 2.07073 2.08015 2.10197 2.06167 2.11955 2.12796 2.09031 2.06492 2.12166 2.09661 2.06491 2.08556 2.10013 2.09750 2.09899 2.09192 2.09227 2.08805 2.09996 2.09518 2.10108 2.08940 2.09271 2.10917 2.14072 2.03330 2.09673 2.09191 2.09454 2.06305 2.10655 2.11130 2.03362 2.15230 2.09439 2.11871 2.09191 2.07256 1.83812 1.91938 1.93727 1.91730 1.92938 1.92092 1.93585 1.91969 1.83124 1.92292 1.93502 1.91730 1.84055 1.91685 1.92534 1.92300 1.93081 1.92567 -2.06897 1.14445 -3.11595 1.10241 -1.02747 2.28364 -0.93957 1.03696 -1.09470 3.12733 1.18572 -1.95726 -3.11063 1.10093 -1.02533 0.00118 -3.13762 3.11403 -0.02478 -0.00073 3.14130 -3.11376 0.02828 0.00083 -3.14015 -0.00006 3.14109 -0.00126 3.13977 3.13783 -0.00433 -3.14113 0.00075 0.00369 -3.13761 -3.14061 0.00125 0.00165 -3.13967 -0.00060 3.14121 3.14071 -0.00067 3.14158 0.00038 0.00029 -3.14091 0.00131 -3.14129 -3.14056 0.00003 3.14140 -0.00031 0.00009 3.14156 -0.00182 3.14083 3.13954 -0.00099 0.00061 -3.14140 -3.14077 0.00042 0.00008 -3.14132 3.14065 -0.00076 0.12144 -3.03665 -3.01964 0.10545 0.00017 -3.14135 3.14137 -0.00015 -3.11882 0.02476 0.03937 -3.10024 3.12940 -0.01048 -0.02819 3.11511 -0.00031 3.14111 3.14141 -0.00036 -0.00016 3.14107 -3.14135 -0.00012 -0.00030 -3.14151 3.14111 -0.00010 -0.00024 -3.14147 3.14128 0.00005 0.00041 -3.14157 -3.14100 0.00020 3.06428 0.00144 -0.07918 3.14116 -3.09326 -0.02370 0.04663 3.11619 -0.01123 3.13174 -3.07900 0.06397 0.03321 -3.10974 3.09047 -0.05248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.005990 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.253251e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 27 27 27 28 28 28 29 29 29 24 27 25 28 26 29 6 12 30 7 12 7 8 9 10 13 11 15 11 16 17 14 18 31 22 23 20 32 19 33 21 34 19 35 36 21 37 38 25 39 24 40 26 26 41 42 43 44 45 46 47 48 49 1.414 1.4817 1.4061 1.4807 1.4143 1.4863 1.3977 1.4045 1.0175 1.4003 1.3563 1.4136 1.4361 1.4436 1.4458 1.4269 1.4434 1.4235 1.4774 1.4272 1.4286 1.4662 1.4006 1.0969 1.419 1.4196 1.4009 1.0941 1.4034 1.0936 1.4033 1.094 1.422 1.0951 1.0952 1.4229 1.0954 1.0956 1.4118 1.0952 1.4043 1.0929 1.4268 1.4238 1.1006 1.1064 1.1048 1.102 1.1072 1.1006 1.1007 1.1053 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 25 26 6 6 12 7 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 4 4 5 8 8 18 12 12 22 9 9 20 10 10 19 11 11 21 13 13 19 16 16 18 15 15 21 17 17 20 14 14 25 14 14 24 1 1 23 2 2 22 3 3 24 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 27 28 29 12 30 30 12 7 8 8 6 9 9 10 13 13 11 15 15 11 16 16 10 17 17 5 14 14 18 31 31 22 23 23 20 32 32 19 33 33 21 34 34 19 35 35 18 36 36 21 37 37 20 38 38 25 39 39 24 40 40 23 26 26 22 26 26 24 25 25 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 114.8602 117.1793 113.658 107.9367 126.2663 125.7749 105.4948 104.9152 131.5342 123.5504 110.8628 128.302 120.8352 116.5858 123.0718 120.3425 117.8541 121.4262 120.7197 120.717 117.1793 122.1038 120.4571 117.2652 122.2777 110.7904 123.9217 125.2878 120.7985 119.7875 119.4139 122.1636 118.6453 119.1845 120.4338 118.1256 121.4407 121.9231 119.7656 118.3113 121.5619 120.1271 118.311 119.4935 120.3282 120.1783 120.2632 119.8581 119.8787 119.6367 120.3183 120.0451 120.3828 119.7138 119.9033 120.8445 122.653 116.5024 120.1347 119.8601 120.0051 118.2052 120.6963 120.9682 116.5244 123.3081 120.0018 121.3967 119.8546 118.7487 105.3178 109.9715 110.9968 109.8532 110.5439 110.0617 110.9156 109.9864 104.9247 110.1813 110.8624 109.8542 105.4581 109.8272 110.3158 110.178 110.6259 110.3318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 24 24 24 28 28 25 25 25 29 29 26 26 26 12 12 30 30 6 6 30 30 12 12 7 7 4 4 8 8 4 4 7 7 5 5 6 6 6 6 13 13 6 6 10 10 7 7 15 15 7 7 11 11 8 8 16 16 8 8 11 11 9 9 10 10 4 4 5 5 8 8 31 31 12 12 23 23 12 12 22 22 9 9 32 32 10 10 33 33 11 11 34 34 13 13 35 35 15 15 37 37 14 14 39 39 14 14 40 40 1 1 23 23 2 2 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 24 24 27 27 27 25 25 28 28 28 26 26 29 29 29 6 6 6 6 12 12 12 12 7 7 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 23 26 41 42 43 22 26 44 45 46 24 25 47 48 49 7 8 7 8 5 14 5 14 6 9 4 14 5 9 5 9 10 13 10 13 11 15 11 15 11 16 11 16 18 31 18 31 10 17 10 17 20 32 20 32 9 17 9 17 19 33 19 33 21 34 21 34 22 23 22 23 19 35 19 35 25 39 25 39 24 40 24 40 21 37 21 37 18 36 18 36 20 38 20 38 16 36 16 36 17 38 17 38 2 26 2 26 1 26 1 26 3 25 3 25 3 24 3 -118.5313 65.5785 -178.5009 63.1925 -58.8409 130.8025 -53.8872 59.3642 -62.7761 179.1278 67.9349 -112.1458 -178.205 63.1003 -58.7256 0.0668 -179.7777 178.4281 -1.4164 -0.0387 179.986 -178.4102 1.6145 0.0512 -179.9143 -0.0074 179.9675 -0.0739 179.8945 179.7864 -0.2452 -179.9678 0.0441 0.2126 -179.7755 -179.9435 0.0683 0.0941 -179.8941 -0.0416 179.977 179.9468 -0.0346 180.0022 0.025 0.0146 -179.9626 0.0688 -179.9845 -179.9429 0.0038 179.991 -0.0159 0.0031 179.9962 -0.0945 179.9616 179.8859 -0.058 0.032 -179.9907 -179.9491 0.0282 0.0035 -179.9859 179.9491 -0.0403 6.9013 -174.044 -173.0704 5.9843 0.0096 -179.9849 179.9869 -0.0076 -178.7006 1.3988 2.2496 -177.651 179.3061 -0.5974 -1.6105 178.486 -0.017 179.9732 179.99 -0.0197 -0.0088 179.9718 -179.9865 -0.0058 -0.0176 -179.9952 179.972 -0.0056 -0.0128 -179.9934 179.9818 0.0012 0.0243 -179.9981 -179.966 0.0116 175.5564 0.0818 -4.5371 179.9883 -177.2332 -1.3547 2.6702 178.5486 -0.648 179.4318 -176.4238 3.656 1.9255 -178.1531 177.0798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.26839999999976 AuxInfo=1/0/N:27,28,29,19,21,18,20,16,17,13,15,23,22,14,10,11,8,9,24,25,6,7,26,12,4,5,1,2,3/E:(1,2)(12,13)(19,20)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:49OOONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s8;s9s10;s4s5;s8;s12;s9;s10;s11;s13;s16s18;s15;s17s20;s14;s14;s1s23;s2s22;s3s24s25;s1;s2;s3;s4;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.945701 0.000000 2.906405 2.945525 0.000000 6.051522 5.118441 6.562077 0.000000 5.192734 5.997388 6.568061 2.288078 0.000000 7.008848 6.478507 7.834896 1.397752 2.307903 0.000000 6.541607 6.905590 7.811807 2.252103 1.393888 1.420956 0.000000 8.416961 7.556812 9.145084 2.584278 3.676904 1.438959 2.509186 0.000000 7.622088 8.319501 9.126408 3.627024 2.561861 2.489944 1.443263 2.935572 0.000000 9.257378 8.835587 10.263509 3.792654 4.222869 2.435378 2.846365 1.420918 2.514333 0.000000 8.906099 9.171961 10.255064 4.198601 3.788557 2.828623 2.448768 2.517230 1.418778 1.469285 0.000000 4.815780 4.785469 5.678895 1.418245 1.358087 2.259666 2.199089 3.680102 3.614461 4.626429 4.600643 0.000000 9.129041 7.591956 9.497450 3.127079 4.804503 2.502266 3.808054 1.412619 4.348141 2.460739 3.810977 4.473580 0.000000 3.638487 3.605799 4.210890 2.533851 2.521331 3.668658 3.631855 5.045048 5.006082 6.074980 6.058877 1.468040 5.650053 0.000000 7.630691 9.016475 9.455846 4.738699 3.065712 3.787983 2.493553 4.348230 1.412674 3.809955 2.460823 4.362282 5.760770 5.575960 0.000000 10.631499 9.954603 11.546259 5.000089 5.636063 3.726188 4.262220 2.428629 3.807048 1.415885 2.512546 5.970218 2.798869 7.394804 4.973316 0.000000 10.014423 10.544151 11.530990 5.610459 4.981741 4.244778 3.736814 3.810524 2.427415 2.513529 1.416203 5.930195 4.974234 7.368205 2.800812 2.933521 0.000000 10.499108 8.866921 10.858867 4.509391 6.061499 3.759817 4.935043 2.425964 5.178283 2.831896 4.301180 5.836949 1.386029 7.035500 6.558155 2.423735 5.177106 0.000000 11.185610 9.972294 11.813595 5.288468 6.408993 4.236491 5.115580 2.798429 4.956297 2.442140 3.787548 6.473172 2.418779 7.804725 6.222651 1.386161 4.319678 1.408154 0.000000 8.895451 10.387310 10.813003 6.002054 4.448903 4.913936 3.754405 5.179162 2.424072 4.300778 2.831494 5.731091 6.558214 6.961228 1.385321 5.177201 2.425629 7.132673 6.533441 0.000000 10.012312 11.084569 11.780219 6.365574 5.245735 5.094682 4.238172 4.957806 2.795256 3.787183 2.440715 6.397210 6.222455 7.751485 2.418515 4.319732 1.386210 6.532883 5.705889 1.408915 0.000000 4.179461 2.301882 3.719253 3.011855 3.712450 4.337020 4.633722 5.560485 6.050955 6.752188 6.960003 2.486226 5.872074 1.399269 6.751462 7.971558 8.320460 7.233186 8.179788 8.127129 8.825872 0.000000 2.345179 4.171958 3.727789 3.725964 3.022580 4.683820 4.328554 6.096751 5.546707 6.984780 6.751504 2.472664 6.823049 1.401308 5.823780 8.350217 7.957841 8.196635 8.877034 7.178379 8.141464 2.434543 0.000000 1.381099 3.733139 2.446260 4.902893 4.401459 5.987784 5.713335 7.381376 6.938372 8.338054 8.145437 3.756343 7.992492 2.418120 7.165401 9.687278 9.354240 9.374039 10.144111 8.505226 9.512291 2.802679 1.400672 0.000000 3.721482 1.368130 2.429215 4.398007 4.908372 5.732087 5.956677 6.957070 7.355372 8.154944 8.327933 3.775856 7.211202 2.428131 7.943225 9.374065 9.672625 8.557747 9.552298 9.324926 10.110651 1.409402 2.813361 2.427939 0.000000 2.463714 2.494003 1.391668 5.200628 5.200260 6.452532 6.425143 7.778518 7.752543 8.877620 8.866158 4.287239 8.189244 2.819256 8.134591 10.170025 10.149791 9.562280 10.473352 9.503557 10.430806 2.450190 2.451755 1.413279 1.412228 0.000000 1.454727 5.399519 2.934511 7.034261 6.418780 8.061034 7.711458 9.421009 8.818516 10.322613 10.052730 5.928313 10.021605 4.705449 8.874929 11.659594 11.178909 11.375304 12.133139 10.127235 11.214156 5.054555 3.506205 2.403698 4.358782 3.020431 0.000000 5.299932 1.451984 2.653323 6.538437 7.306070 7.907358 8.289314 8.994367 9.698518 10.277574 10.593025 6.134553 8.998105 4.847627 10.328306 11.396757 11.959122 10.255595 11.390962 11.704069 12.458074 3.657993 5.131177 4.338426 2.427716 2.932058 5.455258 0.000000 3.177852 3.852766 1.459299 7.411125 7.090665 8.599638 8.403983 9.959197 9.630176 10.988901 10.840931 6.384904 10.426344 4.961243 9.794410 12.314244 12.049148 11.799359 12.679649 11.107735 12.169869 4.582899 4.358415 3.086897 3.388650 2.371510 3.372712 3.447808 0.000000 6.359499 4.704045 6.471790 1.002874 3.250900 2.149713 3.226820 2.954397 4.554885 4.317996 4.966142 2.173830 3.028511 2.848186 5.720064 5.357489 6.380919 4.387708 5.390362 6.957069 7.237097 2.889699 4.126184 5.119820 4.202973 5.179995 7.212022 6.112856 7.439478 0.000000 8.718928 6.764048 8.812960 2.843641 4.891674 2.742503 4.158944 2.168540 4.983938 3.442622 4.683377 4.261437 1.087196 5.224897 6.378652 3.886065 5.935701 2.147588 3.406379 7.315938 7.122493 5.235406 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2.825395 2.998815 0.000000 10.732008 8.944955 10.961911 4.542025 6.102426 3.789843 4.969444 2.458531 5.227685 2.874796 4.352189 5.864874 1.400591 7.066122 6.621528 2.450143 5.261698 0.000000 11.392079 10.096388 11.918115 5.321827 6.455349 4.266503 5.154839 2.831311 5.010165 2.474824 3.833501 6.506996 2.438183 7.840573 6.293209 1.403437 4.402246 1.421985 0.000000 8.768160 10.625018 10.809845 6.005496 4.455396 4.936237 3.778953 5.225203 2.451412 4.347991 2.870684 5.737991 6.620554 6.951171 1.400932 5.258203 2.452243 7.222453 6.628702 0.000000 9.952257 11.331969 11.808284 6.384224 5.265285 5.125192 4.269037 5.012260 2.825648 3.832974 2.471543 6.417924 6.294349 7.759982 2.441045 4.401995 1.403251 6.630647 5.805403 1.422898 0.000000 4.230153 2.396512 3.745000 3.008931 3.786718 4.370906 4.694453 5.574079 6.123838 6.813105 7.046881 2.525531 5.856362 1.418976 6.838400 8.022441 8.422056 7.230042 8.208727 8.234602 8.939282 0.000000 2.418357 4.238437 3.760140 3.792934 2.936081 4.729084 4.292822 6.156026 5.477157 7.031758 6.745690 2.482057 6.932303 1.419598 5.687059 8.418418 7.928788 8.323282 8.984167 7.050457 8.063960 2.448114 0.000000 1.414039 3.767109 2.477582 4.975710 4.339691 6.039957 5.689700 7.447692 6.879758 8.393278 8.147850 3.774973 8.109794 2.447207 7.038611 9.763487 9.331572 9.509783 10.260173 8.380492 9.438132 2.816830 1.404264 0.000000 3.755050 1.406124 2.456082 4.417918 4.967088 5.774011 6.009698 6.983404 7.415851 8.220303 8.409102 3.816221 7.219271 2.461857 8.008859 9.432801 9.764327 8.576175 9.596057 9.409443 10.206704 1.411761 2.835569 2.452946 0.000000 2.468796 2.490621 1.414317 5.248061 5.203579 6.499782 6.441604 7.825352 7.756370 8.938618 8.909535 4.316884 8.254202 2.851260 8.110104 10.238232 10.186190 9.641535 10.554478 9.488572 10.444822 2.455696 2.463636 1.426759 1.423799 0.000000 1.481656 5.454940 3.094992 7.187540 6.170424 8.131254 7.560614 9.557475 8.556904 10.369924 9.923177 5.905460 10.320414 4.713323 8.401837 11.772702 10.962759 11.712861 12.380880 9.615393 10.834081 5.064230 3.495920 2.440575 4.411074 3.097645 0.000000 5.421947 1.480683 2.968072 6.426219 7.263032 7.803492 8.215646 8.856536 9.632289 10.180734 10.528764 6.068604 8.825789 4.815313 10.287230 11.278950 11.909217 10.080805 11.244721 11.680152 12.428522 3.586784 5.146625 4.436230 2.464072 3.083467 5.532350 0.000000 3.124208 3.854145 1.486260 7.358901 7.202870 8.584847 8.469078 9.896024 9.720478 10.989075 10.911402 6.427809 10.295677 5.019288 9.946499 12.284715 12.142956 11.662547 12.593357 11.279705 12.312371 4.643660 4.378142 3.110520 3.470033 2.428221 3.581473 4.110757 0.000000 6.554664 4.731081 6.543782 1.017510 3.245884 2.161387 3.219573 2.962926 4.554458 4.350429 4.993679 2.163018 3.046315 2.844676 5.719174 5.388841 6.421902 4.418986 5.427213 6.979449 7.276281 2.814866 4.235126 5.232856 4.176797 5.228621 7.515790 5.948902 7.300008 0.000000 8.958208 6.791373 8.906042 2.871029 4.916254 2.766955 4.177398 2.189586 5.014087 3.484352 4.727634 4.275432 1.096853 5.242944 6.417059 3.915679 6.005121 2.161871 3.431644 7.380125 7.198757 5.189494 6.597639 7.656551 6.489452 7.629221 9.919691 7.939725 9.637645 2.429989 0.000000 6.589409 8.769230 8.698763 4.756153 2.714403 4.113312 2.705196 4.978865 2.166100 4.700184 3.468396 4.070674 6.385684 5.059446 1.094121 5.981446 3.919185 7.352966 7.174775 2.181459 3.444845 6.426717 4.955608 6.245092 7.477719 7.414122 7.445167 9.778138 9.165861 5.773314 6.860565 0.000000 11.510333 11.126139 12.532609 5.970871 6.345309 4.633375 4.945017 3.452130 4.206166 2.186906 2.771821 6.833473 3.912049 8.285514 5.171421 1.093611 2.664310 3.429779 2.149751 5.098991 4.008748 8.977450 9.188918 10.562107 10.387459 11.125397 12.488506 12.286030 13.158487 6.413410 5.008833 6.207109 0.000000 11.055713 11.532928 12.506377 6.324528 5.968969 4.929937 4.658563 4.220210 3.454481 2.783211 2.192406 6.814150 5.180476 8.268974 3.918971 2.673603 1.094022 5.107882 4.015118 3.431889 2.149918 9.220990 8.902926 10.307133 10.592845 11.099346 11.998009 12.677009 13.076999 7.017804 6.229581 5.012928 1.976426 0.000000 11.401978 9.167854 11.387419 5.230805 6.996294 4.683064 5.946369 3.452222 6.297461 3.969886 5.447292 6.609400 2.170235 7.695730 7.700114 3.441210 6.331844 1.095112 2.187905 8.317554 7.710083 7.678591 9.015930 10.125636 8.961434 10.120510 12.368952 10.264493 12.097372 4.916348 2.492273 8.404144 4.328390 6.114805 0.000000 12.486646 11.086064 12.979161 6.403096 7.538255 5.361589 6.221395 3.926525 5.978075 3.461047 4.708484 7.601166 3.429830 8.927353 7.198150 2.167857 5.039849 2.184767 1.095216 7.392460 6.426103 9.259785 10.078716 11.350849 10.637553 11.623846 13.473992 12.220577 13.651889 6.462461 4.334647 8.129030 2.467388 4.443791 2.518090 0.000000 8.950432 11.265661 11.197125 6.891055 5.127676 5.913918 4.668154 6.295054 3.446318 5.443351 3.966016 6.463313 7.699527 7.558792 2.170649 6.328729 3.442113 8.317812 7.708321 1.095367 2.187507 8.900543 7.469686 8.729938 9.992679 9.931072 9.731620 12.277432 11.615377 7.887683 8.432723 2.524616 6.106407 4.328592 9.412911 8.446404 0.000000 10.924424 12.425999 12.858978 7.470229 6.342836 6.192789 5.364592 5.981924 3.921231 4.710025 3.458545 7.510766 7.200377 8.843255 3.432637 5.042603 2.166444 7.395767 6.427974 2.186159 1.095584 10.032544 9.105642 10.467615 11.293631 11.505268 11.781802 13.516117 13.343317 8.349914 8.151813 4.353307 4.441394 2.465174 8.449620 6.908551 2.517519 0.000000 5.324484 2.545189 4.592708 2.747246 4.158373 4.135468 4.778358 5.140720 6.216985 6.486716 6.944086 2.808723 5.180916 2.211343 7.121545 7.577035 8.359151 6.504554 7.594878 8.488411 9.034844 1.095225 3.460021 3.910788 2.138346 3.423863 6.119383 3.749893 5.497988 2.209134 4.389700 6.866897 8.588852 9.059751 6.844482 8.607532 9.253282 10.128510 0.000000 2.636675 5.331069 4.641928 4.088914 2.595545 4.737994 3.990019 6.166698 4.967551 6.839758 6.332982 2.688072 7.128691 2.180468 4.938893 8.259611 7.393821 8.483124 8.981590 6.249124 7.365695 3.439896 1.092855 2.168221 3.928408 3.451960 3.700965 6.215644 5.119965 4.736924 6.956984 4.095449 8.928907 8.419574 9.273727 10.072710 6.566558 8.368188 4.373178 0.000000 2.065932 6.445244 3.888103 8.081459 6.881559 8.954400 8.275784 10.388932 9.172496 11.124678 10.575988 6.753536 11.218137 5.629490 8.874751 12.542235 11.538042 12.606300 13.217096 10.013861 11.296364 6.071049 4.318309 3.331312 5.420397 4.054631 1.100557 6.508200 4.041937 8.464749 10.862208 7.860828 13.209994 12.597530 13.297452 14.311367 10.020612 12.197514 7.143866 4.333017 0.000000 2.130552 5.722690 3.766884 6.958187 5.844834 7.818143 7.196090 9.225485 8.131419 9.978329 9.490261 5.678290 10.034297 4.622809 7.942305 11.374527 10.491870 11.406429 12.020447 9.124964 10.338457 5.080210 3.475290 2.747045 4.624651 3.510346 1.106403 5.760635 4.515979 7.348132 9.689983 6.996458 12.058962 11.524552 12.092727 13.105777 9.230471 11.269487 6.088634 3.569850 1.806215 0.000000 2.142169 4.952143 2.418934 7.512406 6.796998 8.579629 8.166796 9.982030 9.264918 10.904584 10.583536 6.333575 10.617387 5.010935 9.235098 12.280058 11.695379 12.012834 12.783747 10.494517 11.662229 5.051556 3.987920 2.729694 4.138396 2.839611 1.104776 4.798612 3.061410 7.700689 10.113725 8.326123 13.056449 12.702948 12.589646 13.871007 10.676102 12.640079 6.046720 4.437782 1.812489 1.811974 0.000000 4.948504 2.138186 2.256361 7.062111 7.614591 8.429003 8.690654 9.573840 10.081859 10.851362 11.080476 6.514491 9.655936 5.143832 10.610191 12.015045 12.431592 10.951357 12.068812 12.001391 12.848425 4.091792 5.176877 4.206541 2.764803 2.846367 4.909318 1.101998 3.362194 6.693280 8.814103 10.003380 12.994780 13.255633 11.193028 13.071785 12.518490 13.927714 4.492327 6.201439 5.799014 5.270818 4.050196 0.000000 5.613545 2.130482 3.515827 6.299673 7.112758 7.624395 8.025600 8.655305 9.409468 9.947938 10.286206 5.962760 8.643852 4.803209 10.061916 11.034598 11.646404 9.882687 11.015527 11.433005 12.163418 3.651875 5.184078 4.604803 2.777317 3.429207 5.567208 1.107184 4.849814 5.859669 7.793946 9.574328 12.025241 12.404547 10.083525 11.984528 12.031727 13.239459 3.756554 6.206850 6.596234 5.584080 4.881173 1.811661 0.000000 6.442132 2.059869 3.849804 7.044722 8.108470 8.427202 8.972266 9.374460 10.405079 10.748946 11.215025 6.853275 9.187914 5.677481 11.145644 11.766995 12.618450 10.373076 11.610768 12.537857 13.218456 4.352156 6.126515 5.454048 3.338640 4.069482 6.578260 1.100563 4.789543 6.441558 8.229106 10.692521 12.805368 13.333930 10.444651 12.541859 13.181326 14.310628 4.302434 7.210150 7.522364 6.845463 5.799826 1.813690 1.806872 0.000000 3.904482 4.477944 2.071833 8.396532 8.259356 9.643360 9.537003 10.949393 10.788951 12.059633 11.988024 7.479245 11.313700 6.049658 10.991466 13.351138 13.219107 12.675733 13.636044 12.318456 13.372723 5.593930 5.394088 4.065258 4.321869 3.325660 4.026703 4.417628 1.100676 8.299004 10.621203 10.186411 14.233530 14.157537 13.077360 14.690524 12.625309 14.399455 6.399900 6.115977 4.339731 4.995670 3.312740 3.492979 5.178984 4.976846 0.000000 3.806450 3.607187 2.131946 7.118171 7.197529 8.362367 8.372157 9.603178 9.654882 10.741087 10.765508 6.331017 9.906206 4.989877 9.990458 11.983828 12.027909 11.238684 12.213804 11.332248 12.285666 4.492356 4.579867 3.522440 3.400102 2.727482 4.520832 4.124596 1.105343 6.968942 9.208073 9.288349 12.884362 12.916970 11.618465 13.248680 11.737041 13.327519 5.223682 5.377392 5.018510 5.403261 4.084062 3.570774 5.009602 4.641844 1.809030 0.000000 2.450019 4.619056 2.137328 7.368669 6.889899 8.489803 8.203032 9.846561 9.360380 10.834030 10.617004 6.301191 10.386055 4.966613 9.445608 12.171375 11.776436 11.764273 12.594836 10.732530 11.833607 4.905896 4.073099 2.838433 3.938929 2.701428 3.075829 5.002974 1.104312 7.456182 9.826739 8.602334 12.985422 12.748705 12.284954 13.667393 10.985751 12.832289 5.867938 4.615737 3.344197 4.097794 2.860726 4.294695 5.629542 5.772895 1.813102 1.813706 0.000000 0.3216311 0.0747689 0.0617609 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= 313 313 313 313 313 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23005 NPrTT= 119010 LenC2= 17649 LenP2D= 53707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.30D-05 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 312 312 313 313 313 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1259.71506962339 -1259.80312849032 -0.088058866930 -1259.98970305539 -0.186574565068 -1259.32677205987 0.662930995519 -1259.99750068142 -0.670728621545 -1260.07106841591 -0.073567734491 -1260.07198739604 -0.000918980127 -1260.07217522526 -0.000187829228 -1260.07216554787 0.000009677397 -1260.07216079567 0.000004752200 -1260.07215319264 0.000007603024 -1260.07215039765 0.000002794993 -1260.07216258902 -0.000012191370 -1260.07217887074 -0.000016281722 -1260.07220777212 -0.000028901378 -1260.07222402490 -0.000016252782 -1260.07223002755 -0.000006002653 -1260.07188105592 0.000348971637 -1260.07196445052 -0.000083394604 -1260.07196428819 0.000000162334 -1260.07196448893 -0.000000200739 -1260.07196449683 -0.000000007906 -1260.07196449790 -0.000000001065 -1260.07196449801 -0.000000000109 -1260.07196449815 -0.000000000146 -1260.07196450 25 1.255147540201e+03 -7.958446217020e+03 2.932282232540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 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. 1.40958860e+00 -1.03329604e+00 -2.83582569e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004934561 0.008196443 0.006771642 0.002553434 -0.009255832 0.003997439 0.007762105 0.000165295 -0.006448886 -0.005674599 0.025828405 0.007565136 0.009145786 -0.000383916 -0.001882921 -0.005288272 0.002527050 0.001919084 0.001311140 -0.012518736 -0.003496672 0.017144134 0.002778925 -0.000015097 0.015471657 -0.001769462 -0.000580543 -0.006423173 0.009412699 0.002106186 -0.007328209 -0.008724344 -0.001700336 -0.007159323 -0.002110447 -0.000616963 0.004370076 -0.001797459 -0.000383405 -0.018656531 -0.000246179 0.000479819 0.011280604 0.002766732 0.000274748 -0.004991195 0.008118337 0.001745410 -0.006022619 -0.006928813 -0.001280871 -0.000841790 -0.011043760 -0.002231337 -0.009436818 -0.006531866 -0.001144840 -0.000935105 0.009945235 0.002023553 -0.008674047 0.006949549 0.001598637 0.002577588 0.003126398 -0.002405389 0.001050270 0.005659770 0.000941978 -0.018411379 0.001550856 0.004796824 -0.019197024 0.000926111 -0.002617468 -0.009867491 -0.005394669 -0.003697650 0.004832482 0.010440473 -0.001058368 -0.000274219 -0.014027536 -0.000709566 0.009217521 -0.000049229 -0.006155550 0.006177348 -0.011829272 -0.003591014 0.004854328 -0.003859229 -0.000895920 0.001155679 -0.000394261 -0.000069893 -0.001199085 -0.002517940 -0.000474990 -0.001970790 0.002349292 0.000511528 0.000204788 -0.004436344 -0.000927660 -0.003886893 -0.001645960 -0.000266164 0.000472646 0.004505907 0.000948734 -0.004284038 0.001900398 0.000481706 -0.001031122 -0.003899217 0.002169765 0.000479415 -0.000655793 -0.000086919 0.006013383 0.001306109 -0.007091075 0.000191688 -0.001472484 -0.008724740 0.003687672 -0.002276972 -0.002243302 0.007918043 0.000345293 0.004053341 0.004440152 -0.001953567 -0.000663545 0.007627909 -0.003133539 0.001619248 0.006747736 0.004512711 0.005997991 -0.000299240 -0.000787621 0.009245150 0.000230817 0.006332464 0.002213167 0.025828405 0.006273199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1260.08918474143 -1260.08919824232 -0.000013500893 -1260.08919821499 0.000000027335 -1260.08919831388 -0.000000098893 -1260.08919833029 -0.000000016413 -1260.08919833381 -0.000000003520 -1260.08919833404 -0.000000000227 -1260.08919833405 -0.000000000012 -1260.08919833398 0.000000000069 -1260.08919833 9 1.253967546929e+03 -7.913631978669e+03 2.910626036244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.002637 0.009642 0.027373 0.034622 0.050058 0.054169 0.055808 0.088340 0.092911 0.094023 0.100784 0.111394 0.115316 0.118834 0.119935 0.128751 0.130268 0.132883 0.136224 0.143506 0.145912 0.151638 0.155677 0.158895 0.164337 0.164732 0.168167 0.171355 0.174076 0.177873 0.180885 0.186811 0.188777 0.201856 0.202560 0.203931 0.207889 0.215605 0.221516 0.223417 0.228546 0.229324 0.239574 0.242971 0.247388 0.252146 0.254526 0.258313 0.263014 0.263737 0.264251 0.270756 0.275166 0.281259 0.285046 0.286282 0.294115 0.297306 0.300908 0.306805 0.311083 0.314454 0.319007 0.320853 0.327208 0.330884 0.334756 0.338251 0.342826 0.346445 0.351282 0.355329 0.361741 0.369951 0.370160 0.372765 0.374788 0.375611 0.377383 0.381983 0.385109 0.395180 0.401205 0.404674 0.411273 0.413280 0.415945 0.420603 0.425501 0.435231 0.439465 0.442068 0.443683 0.448166 0.460491 0.462031 0.469692 0.474457 0.480270 0.484096 0.494249 0.503664 0.517236 0.519387 0.524008 0.544121 0.550684 0.555988 0.565414 0.569370 0.577651 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85941 0.94071 0.91820 1.20000 1.10109 1.12389 0.34705 0.31971 0.36109 1.13232 0.85942 0.94191 0.90724 1.15967 1.08561 1.18310 0.31296 0.31198 0.39834 1.13232 0.85943 0.93748 0.92233 1.00552 1.33671 1.08550 0.24821 0.45288 0.32628 1.15914 0.83105 0.82655 0.75293 0.97857 1.00139 1.14061 0.12114 0.17928 0.45424 1.15977 0.83024 0.88219 0.78518 0.92519 1.10266 0.88839 -0.05724 0.20833 0.29554 1.17425 0.81379 0.75314 0.33994 0.84001 0.92879 0.84749 -0.15064 0.29781 0.22077 1.17427 0.81376 0.75395 0.44140 0.87959 0.90840 0.82791 -0.07164 0.50490 0.23892 1.17429 0.81377 0.74752 0.47879 0.90359 0.92399 0.79822 -0.42734 -0.14754 0.20682 1.17431 0.81373 0.75056 0.49295 0.90945 0.92852 0.78067 -0.42353 -0.09914 0.20919 1.17433 0.81375 0.74848 0.49255 0.91487 0.90778 0.77978 -0.20258 -0.09435 0.21682 1.17433 0.81376 0.74766 0.48196 0.91942 0.90149 0.78541 -0.19879 -0.06857 0.21906 1.17436 0.81395 0.77063 0.33372 0.91858 0.81150 0.83453 -0.10683 0.20903 0.21085 1.17434 0.81400 0.74859 0.55064 0.93570 0.91161 0.77631 0.23652 0.06992 0.26074 1.17430 0.81384 0.75006 0.46569 0.89607 0.93162 0.79560 -0.07960 -0.47237 0.21834 1.17436 0.81397 0.75184 0.56519 0.95498 0.91281 0.75228 0.21470 0.10908 0.23400 1.17436 0.81398 0.74997 0.56354 0.93236 0.92832 0.75802 0.14637 0.08208 0.24529 1.17435 0.81398 0.74917 0.55979 0.93099 0.92523 0.76305 0.15654 0.07119 0.24988 1.17440 0.81412 0.75327 0.53885 0.91315 0.93911 0.75507 -0.02781 0.15701 0.24208 1.17440 0.81410 0.75261 0.53617 0.92989 0.91876 0.75965 0.10296 0.03105 0.24692 1.17441 0.81411 0.75327 0.53915 0.91415 0.93988 0.75192 -0.04918 0.16132 0.24751 1.17440 0.81410 0.75273 0.53695 0.92834 0.92033 0.75847 0.08872 0.04264 0.24786 1.17429 0.81396 0.74218 0.58107 0.90552 0.92970 0.80483 0.21326 0.12398 0.26625 1.17431 0.81393 0.74536 0.60968 0.91188 0.94765 0.77548 0.18129 0.21843 0.22417 1.17442 0.81384 0.76271 0.36433 0.91960 0.79545 0.82510 -0.13181 -0.04575 0.22081 1.17442 0.81385 0.76410 0.36714 0.91881 0.79645 0.82251 -0.10589 -0.00286 0.20592 1.17436 0.81388 0.75648 0.36993 0.75586 0.93547 0.86188 -0.00670 0.09434 0.23268 1.17438 0.81431 0.74683 0.69570 0.87263 0.96226 0.79100 0.15801 0.19335 0.11872 1.17438 0.81431 0.74818 0.69366 0.82197 0.96893 0.83561 0.13022 0.19897 0.13855 1.17439 0.81429 0.74722 0.69834 0.92744 0.95520 0.73992 0.18504 0.18824 0.09427 0.49279 0.18484 0.51869 0.25282 0.51358 0.19922 0.51948 0.25052 0.52006 0.25313 0.51627 0.25234 0.51607 0.25478 0.51636 0.25217 0.51644 0.25787 0.51402 0.26280 0.50582 0.19608 0.51395 0.25516 0.51253 0.26224 0.50971 0.24079 0.50772 0.22788 0.51278 0.27256 0.51409 0.25663 0.51419 0.25859 0.51227 0.25539 0.50908 0.23199 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.303480 -0.292551 -0.306663 -0.444910 -0.020253 -0.065352 -0.471459 0.527881 0.463297 0.248577 0.224270 0.029695 -0.478369 0.506438 -0.483206 -0.394269 -0.394175 -0.259250 -0.266509 -0.246547 -0.264551 -0.555044 -0.602175 0.301294 0.245538 0.011815 -0.527191 -0.524780 -0.524379 0.322370 0.228485 0.287199 0.230002 0.226806 0.231389 0.229148 0.231474 0.225689 0.223181 0.298097 0.230888 0.225228 0.249508 0.264397 0.214668 0.229286 0.227222 0.232342 0.258929 0.00000 8.93194181e-01 -9.00687866e-01 -3.27858810e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2703 -2.2893 -0.8333 3.3301 -127.7529 -152.4256 -171.8378 3.7932 -4.3633 -1.5203 22.9192 -1.7535 -21.1657 3.7932 -4.3633 -1.5203 80.2617 19.6886 21.3155 -26.1703 28.3422 2.3559 50.8734 11.3609 -14.2224 9.0380 -14884.8048 -3744.8382 -410.9819 177.8532 135.6278 58.4423 57.9661 97.8492 112.9956 -3184.8697 -3020.0957 -802.1440 15.8341 -94.2590 20.0304 0 -1260.0891983 3.791E-9 1.052E-5 17.0398823,-1.3037087,-15.7361735,2.8201863,-3.2439759,-1.1303271 C01 [X(C24H20N2O3)] 0.8931942 -0.9006879 -0.3278588 @ 0.000004510 -0.000014653 -0.000008437 -0.000010208 -0.000012655 0.000012289 0.000031362 -0.000005482 -0.000038147 0.000011637 -0.000017608 -0.000000271 -0.000014563 0.000012888 -0.000017032 -0.000004036 0.000004993 -0.000001973 0.000028915 0.000005437 0.000003442 0.000008766 -0.000003531 -0.000008106 0.000000770 0.000001557 0.000007235 -0.000005883 0.000005255 0.000012166 0.000003926 -0.000004440 -0.000009188 -0.000019560 -0.000008967 0.000016749 -0.000007898 -0.000002921 0.000001896 -0.000006870 -0.000019562 -0.000001164 -0.000005454 0.000003331 -0.000002762 0.000002646 -0.000000916 -0.000001959 0.000001241 0.000005829 -0.000001741 0.000004727 0.000003539 0.000001494 -0.000001799 0.000003360 -0.000001740 0.000004258 -0.000000681 -0.000001578 -0.000000102 -0.000001555 -0.000001005 -0.000016586 0.000014844 -0.000001887 0.000022835 0.000009931 0.000001583 -0.000012006 0.000027706 -0.000008152 0.000028546 0.000022954 0.000014649 -0.000043277 -0.000033926 0.000007160 -0.000005792 -0.000002397 0.000010329 0.000001017 0.000002387 -0.000010596 0.000002729 0.000005365 0.000041574 -0.000005281 0.000007297 -0.000002188 -0.000001142 0.000001872 0.000000565 0.000001385 -0.000000751 -0.000001016 0.000000020 0.000000955 -0.000000626 0.000000728 0.000001520 -0.000001295 -0.000002098 0.000001944 -0.000000330 0.000000641 0.000001308 0.000000601 0.000000343 -0.000000318 -0.000001421 0.000001684 0.000000960 -0.000001516 0.000002502 -0.000000123 -0.000000228 -0.000004113 -0.000002180 -0.000000261 -0.000002008 0.000000236 -0.000000128 0.000002611 -0.000004002 0.000000036 -0.000000242 -0.000000511 0.000000716 -0.000003191 -0.000003013 0.000001562 0.000006567 0.000000730 -0.000000405 0.000000640 -0.000001473 0.000001914 -0.000001906 -0.000004148 -0.000002644 -0.000000418 0.000002156 -0.000003926 -0.000000572 -0.000002543 -0.000004235 364.26839999999976 AuxInfo=1/0/N:27,28,29,19,21,18,20,16,17,13,15,23,22,14,10,11,8,9,24,25,6,7,26,12,4,5,1,2,3/E:(1,2)(12,13)(19,20)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:49OOONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s8;s9s10;s4s5;s8;s12;s9;s10;s11;s13;s16s18;s15;s17s20;s14;s14;s1s23;s2s22;s3s24s25;s1;s2;s3;s4;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000292010 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C24H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.26839999999976 0 1 AuxInfo=1/0/N:27,28,29,19,21,18,20,16,17,13,15,23,22,14,10,11,8,9,24,25,6,7,26,12,4,5,1,2,3/E:(1,2)(12,13)(19,20)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:49OOONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s8;s9s10;s4s5;s8;s12;s9;s10;s11;s13;s16s18;s15;s17s20;s14;s14;s1s23;s2s22;s3s24s25;s1;s2;s3;s4;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13867.inp" -scrdir="/scratch/" chk=000292010-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 000292010 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000022 0.059982 0.012297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.970488e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2488.9491792332 330 776 330 101 101 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.26839999999976 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4.969444 2.458531 5.227685 2.874796 4.352190 5.864874 1.400590 7.066122 6.621528 2.450142 5.261698 0.000000 11.392079 10.096389 11.918115 5.321827 6.455350 4.266503 5.154839 2.831312 5.010165 2.474825 3.833501 6.506996 2.438183 7.840573 6.293210 1.403437 4.402247 1.421985 0.000000 8.768161 10.625018 10.809845 6.005496 4.455396 4.936237 3.778953 5.225203 2.451412 4.347990 2.870683 5.737991 6.620554 6.951171 1.400932 5.258203 2.452243 7.222452 6.628702 0.000000 9.952258 11.331969 11.808284 6.384225 5.265285 5.125193 4.269038 5.012261 2.825648 3.832974 2.471543 6.417925 6.294350 7.759983 2.441045 4.401996 1.403252 6.630648 5.805404 1.422898 0.000000 4.230152 2.396513 3.745000 3.008931 3.786718 4.370906 4.694453 5.574080 6.123838 6.813105 7.046881 2.525531 5.856363 1.418976 6.838400 8.022440 8.422056 7.230042 8.208727 8.234602 8.939283 0.000000 2.418358 4.238437 3.760140 3.792934 2.936081 4.729083 4.292821 6.156025 5.477157 7.031757 6.745690 2.482057 6.932303 1.419598 5.687058 8.418417 7.928787 8.323282 8.984167 7.050457 8.063961 2.448114 0.000000 1.414038 3.767110 2.477582 4.975710 4.339692 6.039957 5.689700 7.447693 6.879758 8.393278 8.147851 3.774974 8.109795 2.447208 7.038611 9.763487 9.331571 9.509784 10.260174 8.380493 9.438133 2.816830 1.404265 0.000000 3.755049 1.406125 2.456082 4.417918 4.967088 5.774010 6.009697 6.983403 7.415850 8.220303 8.409102 3.816220 7.219271 2.461857 8.008859 9.432800 9.764326 8.576175 9.596057 9.409443 10.206705 1.411761 2.835569 2.452946 0.000000 2.468796 2.490621 1.414317 5.248061 5.203578 6.499781 6.441603 7.825352 7.756370 8.938618 8.909535 4.316884 8.254202 2.851260 8.110104 10.238231 10.186189 9.641534 10.554478 9.488572 10.444822 2.455696 2.463636 1.426759 1.423799 0.000000 1.481657 5.454941 3.094992 7.187541 6.170425 8.131254 7.560615 9.557476 8.556905 10.369924 9.923178 5.905461 10.320415 4.713323 8.401837 11.772703 10.962759 11.712862 12.380881 9.615394 10.834082 5.064231 3.495921 2.440575 4.411074 3.097646 0.000000 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6.597638 7.656551 6.489452 7.629221 9.919692 7.939725 9.637645 2.429989 0.000000 6.589410 8.769230 8.698763 4.756154 2.714403 4.113313 2.705197 4.978866 2.166101 4.700184 3.468396 4.070675 6.385685 5.059446 1.094121 5.981447 3.919185 7.352967 7.174776 2.181459 3.444845 6.426717 4.955608 6.245093 7.477719 7.414122 7.445167 9.778138 9.165861 5.773314 6.860565 0.000000 11.510334 11.126139 12.532609 5.970872 6.345310 4.633376 4.945018 3.452130 4.206165 2.186906 2.771821 6.833473 3.912049 8.285514 5.171421 1.093612 2.664310 3.429780 2.149752 5.098991 4.008748 8.977451 9.188918 10.562107 10.387459 11.125397 12.488507 12.286031 13.158488 6.413410 5.008833 6.207110 0.000000 11.055713 11.532928 12.506377 6.324528 5.968969 4.929937 4.658564 4.220210 3.454481 2.783211 2.192406 6.814150 5.180476 8.268974 3.918971 2.673604 1.094023 5.107882 4.015119 3.431888 2.149918 9.220990 8.902926 10.307133 10.592845 11.099346 11.998009 12.677009 13.076999 7.017804 6.229581 5.012928 1.976426 0.000000 11.401979 9.167855 11.387418 5.230805 6.996295 4.683064 5.946369 3.452221 6.297461 3.969886 5.447293 6.609400 2.170235 7.695730 7.700114 3.441209 6.331844 1.095111 2.187904 8.317554 7.710084 7.678591 9.015929 10.125636 8.961434 10.120510 12.368953 10.264493 12.097372 4.916349 2.492273 8.404145 4.328391 6.114806 0.000000 12.486645 11.086064 12.979161 6.403096 7.538255 5.361589 6.221395 3.926525 5.978074 3.461047 4.708484 7.601165 3.429829 8.927352 7.198150 2.167857 5.039849 2.184766 1.095216 7.392460 6.426103 9.259785 10.078715 11.350849 10.637553 11.623845 13.473992 12.220577 13.651889 6.462461 4.334647 8.129030 2.467388 4.443791 2.518089 0.000000 8.950433 11.265662 11.197126 6.891056 5.127676 5.913919 4.668155 6.295054 3.446318 5.443351 3.966016 6.463314 7.699528 7.558792 2.170649 6.328730 3.442113 8.317813 7.708322 1.095368 2.187507 8.900544 7.469686 8.729939 9.992679 9.931073 9.731620 12.277432 11.615377 7.887683 8.432723 2.524616 6.106407 4.328591 9.412911 8.446404 0.000000 10.924424 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9.273727 10.072709 6.566558 8.368188 4.373177 0.000000 2.065932 6.445244 3.888103 8.081459 6.881560 8.954400 8.275785 10.388933 9.172497 11.124678 10.575988 6.753537 11.218138 5.629490 8.874751 12.542235 11.538042 12.606301 13.217096 10.013861 11.296364 6.071049 4.318309 3.331312 5.420397 4.054632 1.100557 6.508199 4.041937 8.464749 10.862208 7.860829 13.209995 12.597530 13.297453 14.311367 10.020613 12.197514 7.143866 4.333017 0.000000 2.130552 5.722690 3.766884 6.958188 5.844835 7.818143 7.196090 9.225486 8.131420 9.978329 9.490261 5.678290 10.034298 4.622809 7.942305 11.374527 10.491870 11.406430 12.020447 9.124964 10.338458 5.080209 3.475290 2.747044 4.624651 3.510346 1.106402 5.760635 4.515979 7.348132 9.689983 6.996458 12.058963 11.524552 12.092727 13.105777 9.230472 11.269487 6.088634 3.569850 1.806215 0.000000 2.142168 4.952144 2.418934 7.512406 6.796998 8.579629 8.166795 9.982030 9.264918 10.904583 10.583536 6.333575 10.617387 5.010935 9.235098 12.280057 11.695378 12.012834 12.783747 10.494517 11.662229 5.051556 3.987920 2.729693 4.138396 2.839612 1.104776 4.798612 3.061410 7.700688 10.113724 8.326123 13.056449 12.702948 12.589646 13.871007 10.676102 12.640079 6.046720 4.437782 1.812488 1.811974 0.000000 4.948503 2.138186 2.256361 7.062111 7.614591 8.429002 8.690653 9.573840 10.081859 10.851362 11.080477 6.514491 9.655937 5.143832 10.610191 12.015045 12.431592 10.951357 12.068812 12.001391 12.848426 4.091793 5.176877 4.206540 2.764803 2.846367 4.909318 1.101998 3.362194 6.693280 8.814103 10.003380 12.994780 13.255633 11.193029 13.071784 12.518490 13.927714 4.492328 6.201439 5.799014 5.270818 4.050196 0.000000 5.613544 2.130481 3.515827 6.299673 7.112758 7.624394 8.025599 8.655305 9.409468 9.947937 10.286206 5.962760 8.643852 4.803209 10.061916 11.034598 11.646403 9.882687 11.015527 11.433005 12.163419 3.651875 5.184078 4.604803 2.777317 3.429207 5.567208 1.107183 4.849814 5.859668 7.793946 9.574328 12.025242 12.404547 10.083525 11.984528 12.031727 13.239459 3.756554 6.206850 6.596234 5.584079 4.881174 1.811661 0.000000 6.442132 2.059869 3.849804 7.044722 8.108471 8.427202 8.972266 9.374461 10.405080 10.748947 11.215026 6.853276 9.187915 5.677482 11.145644 11.766995 12.618450 10.373076 11.610769 12.537857 13.218457 4.352157 6.126516 5.454048 3.338640 4.069483 6.578261 1.100564 4.789543 6.441559 8.229106 10.692522 12.805369 13.333930 10.444652 12.541859 13.181327 14.310628 4.302435 7.210150 7.522364 6.845463 5.799826 1.813690 1.806872 0.000000 3.904482 4.477943 2.071833 8.396532 8.259356 9.643360 9.537002 10.949393 10.788951 12.059633 11.988024 7.479245 11.313700 6.049659 10.991466 13.351138 13.219107 12.675733 13.636044 12.318456 13.372723 5.593930 5.394088 4.065258 4.321869 3.325660 4.026703 4.417628 1.100675 8.299004 10.621203 10.186412 14.233531 14.157537 13.077360 14.690524 12.625310 14.399455 6.399900 6.115977 4.339731 4.995670 3.312740 3.492978 5.178983 4.976846 0.000000 3.806450 3.607187 2.131945 7.118171 7.197529 8.362367 8.372156 9.603178 9.654882 10.741086 10.765508 6.331017 9.906206 4.989877 9.990458 11.983827 12.027908 11.238684 12.213804 11.332248 12.285666 4.492355 4.579867 3.522440 3.400102 2.727481 4.520832 4.124596 1.105343 6.968942 9.208073 9.288348 12.884363 12.916970 11.618465 13.248679 11.737041 13.327519 5.223682 5.377392 5.018509 5.403260 4.084062 3.570774 5.009602 4.641844 1.809030 0.000000 2.450019 4.619056 2.137328 7.368670 6.889899 8.489803 8.203032 9.846562 9.360381 10.834030 10.617005 6.301192 10.386055 4.966614 9.445608 12.171375 11.776436 11.764273 12.594837 10.732530 11.833608 4.905896 4.073100 2.838433 3.938929 2.701429 3.075829 5.002974 1.104312 7.456182 9.826739 8.602334 12.985422 12.748705 12.284954 13.667393 10.985752 12.832289 5.867938 4.615738 3.344198 4.097794 2.860726 4.294695 5.629542 5.772895 1.813102 1.813705 0.000000 C24H20N2O3 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 0 364.26839999999976 AuxInfo=1/0/N:27,28,29,19,21,18,20,16,17,13,15,23,22,14,10,11,8,9,24,25,6,7,26,12,4,5,1,2,3/E:(1,2)(12,13)(19,20)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:49OOONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s8;s9s10;s4s5;s8;s12;s9;s10;s11;s13;s16s18;s15;s17s20;s14;s14;s1s23;s2s22;s3s24s25;s1;s2;s3;s4;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216311 0.0747689 0.0617609 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= 23005 NPrTT= 119010 LenC2= 17649 LenP2D= 53707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.30D-05 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 312 313 313 313 313 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1259.75613987945 -1259.83199077021 -0.075850890753 -1260.00880950815 -0.176818737943 -1259.37508836031 0.633721147842 -1260.01779339938 -0.642705039068 -1260.08806573839 -0.070272339013 -1260.08896866754 -0.000902929153 -1260.08915369138 -0.000185023840 -1260.08916101068 -0.000007319302 -1260.08916468818 -0.000003677493 -1260.08916106560 0.000003622578 -1260.08915948163 0.000001583969 -1260.08915410524 0.000005376391 -1260.08919107703 -0.000036971790 -1260.08919102960 0.000000047428 -1260.08919109034 -0.000000060738 -1260.08919109204 -0.000000001699 -1260.08919109281 -0.000000000769 -1260.08919109276 0.000000000041 -1260.08919109283 -0.000000000069 -1260.08919109 20 1.253967618255e+03 -7.913632155414e+03 2.910626166833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 939524096 MDV= 939300115 LenX= 939300115 LenY= 939190774 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523272 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= 630000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 1.43D+03 2.85D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.63D+02 2.30D+00. 147 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.51D+00 1.18D-01. 147 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 8.17D-04 1.77D-03. 112 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 1.43D-07 2.24D-05. 22 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 1.51D-11 3.66D-07. 2 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 6.63D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 724 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 340.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 528.869 6.041 364.686 1.392 -2.484 129.269 908.193 19.140 786.736 1.428 -5.329 203.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8717.600S 2018-04-10T15:05:44.000+02:00 -18.79076 -18.78506 -18.78300 -14.05940 -13.98916 -9.97198 -9.97051 -9.96621 -9.96592 -9.94551 -9.94545 -9.94170 -9.93939 -9.93181 -9.92817 -9.92663 -9.92317 -9.91727 -9.91444 -9.91399 -9.91377 -9.91141 -9.90900 -9.90843 -9.90472 -9.90254 -9.90179 -9.90114 -9.89644 -0.97370 -0.95686 -0.94561 -0.94152 -0.81127 -0.80151 -0.78518 -0.76797 -0.73287 -0.70715 -0.69618 -0.69206 -0.68153 -0.65690 -0.65456 -0.64278 -0.62132 -0.61963 -0.58595 -0.57501 -0.56999 -0.55490 -0.54529 -0.53469 -0.52532 -0.50091 -0.49402 -0.47448 -0.46233 -0.45780 -0.45404 -0.44247 -0.42979 -0.42513 -0.41992 -0.41739 -0.40491 -0.40399 -0.40016 -0.39889 -0.39505 -0.38791 -0.38492 -0.38307 -0.37881 -0.37538 -0.37320 -0.36827 -0.35851 -0.35044 -0.34444 -0.33424 -0.32675 -0.32214 -0.31758 -0.30772 -0.30261 -0.29807 -0.29483 -0.29061 -0.26852 -0.26627 -0.25760 -0.25448 -0.24284 -0.22535 -0.22246 -0.22101 -0.21083 -0.20178 -0.19904 -0.17779 -0.07601 -0.06463 -0.05451 -0.03751 -0.02364 -0.00264 0.00964 0.02737 0.03462 0.05006 0.05417 0.05581 0.08834 0.09292 0.09403 0.10079 0.11140 0.11532 0.11883 0.11994 0.12875 0.13027 0.13288 0.13623 0.14351 0.14591 0.15164 0.15567 0.15889 0.16435 0.16473 0.16817 0.17136 0.17407 0.17787 0.18089 0.18681 0.18878 0.20186 0.20255 0.20394 0.20790 0.21562 0.22152 0.22341 0.22854 0.22933 0.23956 0.24298 0.24740 0.25215 0.25456 0.25832 0.26301 0.26375 0.26426 0.27076 0.27516 0.28126 0.28509 0.28628 0.29412 0.29730 0.30092 0.30682 0.31108 0.31446 0.31901 0.32087 0.32721 0.33091 0.33476 0.33825 0.34284 0.34645 0.35129 0.35535 0.36175 0.36995 0.37016 0.37275 0.37482 0.37561 0.37739 0.38199 0.38512 0.39516 0.40122 0.40467 0.41129 0.41326 0.41596 0.42062 0.42551 0.43524 0.43948 0.44205 0.44369 0.44817 0.46049 0.46204 0.46968 0.47442 0.48026 0.48410 0.49424 0.50365 0.51724 0.51942 0.52401 0.54413 0.55068 0.55598 0.56545 0.56937 0.57765 0.59370 0.59537 0.59859 0.60581 0.61265 0.62318 0.62519 0.63215 0.63812 0.64742 0.64863 0.67250 0.67521 0.68894 0.69361 0.69778 0.72566 0.72890 0.73775 0.77202 0.77776 0.79369 0.81118 0.82140 0.82834 0.83936 0.85255 0.85770 0.87169 0.87529 0.88724 0.89427 0.89891 0.90538 0.92672 0.93356 0.94739 0.95237 0.96031 0.96680 0.97945 0.99025 0.99372 0.99852 1.00178 1.01161 1.03118 1.04575 1.05807 1.07202 1.07733 1.09028 1.09914 1.10654 1.11349 1.12494 1.12807 1.13514 1.14616 1.15055 1.15276 1.16793 1.17270 1.17444 1.18228 1.18883 1.20091 1.20474 1.24222 1.24525 1.26257 1.28597 1.29370 1.31168 1.36846 1.40576 1.40784 1.45715 1.48362 1.51038 1.58164 1.70760 1.74607 1.77133 22.25440 22.37939 22.46444 22.49451 22.51403 22.52277 22.52664 22.53116 22.56933 22.57762 22.59481 22.62214 22.62778 22.63438 22.67929 22.68736 22.69210 22.71567 22.72605 22.75716 22.78542 22.78847 22.79444 22.82592 31.49612 31.60191 41.53757 41.55592 41.57221 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.303499 -0.292518 -0.306612 -0.444882 -0.020215 -0.065420 -0.471511 0.528030 0.463372 0.248629 0.224220 0.029736 -0.478481 0.506477 -0.483234 -0.394284 -0.394095 -0.259280 -0.266516 -0.246574 -0.264585 -0.555051 -0.602242 0.301368 0.245462 0.011731 -0.527188 -0.524739 -0.524507 0.322368 0.228503 0.287180 0.230011 0.226796 0.231396 0.229145 0.231481 0.225700 0.223165 0.298101 0.230885 0.225231 0.249523 0.264391 0.214659 0.229283 0.227241 0.232389 0.258955 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.303499 -0.292518 -0.306612 -0.122513 -0.020215 -0.065420 -0.471511 0.528030 0.463372 0.248629 0.224220 0.029736 -0.249979 0.506477 -0.196055 -0.164272 -0.167299 -0.027884 -0.037371 -0.015094 -0.038884 -0.331886 -0.304141 0.301368 0.245462 0.011731 0.178452 0.183594 0.194078 0.00000 9.03438115e-01 -8.75738801e-01 -3.65058644e-01 5.28868787e+02 6.04098425e+00 3.64686080e+02 1.39158479e+00 -2.48387766e+00 1.29269333e+02 -5.2222 -4.9482 -2.0564 -0.0009 0.0003 0.0005 13.0221 29.9563 45.1763 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8504 29.9153 45.1615 68.2613 71.9553 81.2330 93.4960 94.4258 98.1389 118.8912 150.9102 155.2305 160.7063 163.6647 170.8241 186.0967 192.8492 213.9056 237.6985 254.1801 261.2466 283.5582 299.9740 321.2357 355.0681 367.6942 374.8437 399.4595 428.3900 435.7156 438.3246 467.0113 474.7069 504.7127 522.5152 546.0360 579.2971 592.5946 613.7130 615.9766 619.1292 633.7951 651.3234 663.7961 669.1822 692.6476 715.4186 728.7907 744.3249 770.7443 772.5735 777.7794 793.4950 830.3437 834.5909 859.7193 872.8657 880.7453 923.3381 933.1743 938.7980 949.3194 959.3189 964.0737 981.5636 990.4779 993.8131 993.8431 1010.4543 1034.9241 1038.6842 1044.1726 1057.3526 1072.0770 1111.6324 1112.0396 1115.5145 1119.0774 1124.0745 1145.9828 1151.9534 1159.3110 1167.4604 1175.7826 1178.9833 1194.2377 1207.7277 1235.1709 1249.2886 1289.7562 1297.4413 1307.3593 1316.7438 1333.1777 1358.9487 1383.5517 1388.0044 1404.5205 1409.1661 1423.0477 1429.3338 1434.9663 1438.2426 1447.7141 1449.7978 1458.4847 1458.9762 1461.9342 1471.0499 1477.1036 1483.8193 1486.2627 1515.9394 1525.4096 1545.2932 1567.3487 1581.5381 1586.5040 1611.6199 1628.2361 1628.6909 2973.9899 2975.7831 2978.9821 3072.1999 3080.4566 3083.6987 3115.2096 3122.0615 3123.3234 3127.8761 3128.1638 3134.9933 3143.1530 3146.5463 3152.6765 3158.2284 3166.9777 3170.5650 3180.2122 3603.4200 5.0035 4.8921 5.1778 3.7555 3.2089 2.9086 4.0655 2.9985 3.6997 3.0921 1.4767 3.1637 1.8737 1.3143 1.6136 3.8283 4.3344 3.0317 4.7888 5.8175 5.1881 5.3221 4.1390 4.2868 6.0812 6.1545 6.2820 6.6671 5.3394 5.9095 4.0215 3.1199 6.6811 5.9609 5.8846 3.5774 3.0870 5.3886 4.8400 3.4085 2.7287 2.0433 4.2615 6.1921 6.6590 5.7033 2.5783 4.7128 1.8151 4.1649 4.8339 1.9919 1.9073 7.4556 1.4756 2.2750 3.8790 1.4849 1.6895 7.2743 9.4980 1.4355 8.1849 1.3996 1.4429 7.4703 1.4749 6.0862 3.7034 5.9740 3.1094 1.9235 2.8029 2.1770 1.2427 1.2362 1.2406 1.9527 2.1695 1.5566 1.3855 1.4568 2.7616 1.0851 1.1261 1.9197 1.8185 1.7544 1.6445 2.5297 1.8172 4.8623 2.3236 5.6010 7.0553 4.8172 6.0756 2.3585 1.5841 2.6308 2.0025 1.3806 1.5286 2.4505 1.8854 1.0766 1.1530 1.1092 3.2258 1.0584 1.0545 1.0558 4.7900 4.8954 5.6931 7.4448 7.3222 6.4401 6.5715 6.9774 6.7806 1.0311 1.0337 1.0296 1.1036 1.1055 1.0986 1.0875 1.1028 1.1035 1.0851 1.1046 1.0878 1.0897 1.0909 1.0939 1.0944 1.1001 1.0977 1.0925 1.0806 0.0005 0.0026 0.0062 0.0103 0.0098 0.0113 0.0209 0.0158 0.0210 0.0258 0.0198 0.0449 0.0285 0.0207 0.0277 0.0781 0.0950 0.0817 0.1594 0.2214 0.2086 0.2521 0.2194 0.2606 0.4517 0.4903 0.5201 0.6268 0.5773 0.6610 0.4552 0.4009 0.8871 0.8946 0.9466 0.6284 0.6104 1.1149 1.0741 0.7620 0.6163 0.4836 1.0651 1.6075 1.7569 1.6121 0.7775 1.4748 0.5925 1.4577 1.6999 0.7100 0.7075 3.0286 0.6056 0.9907 1.7413 0.6787 0.8486 3.7322 4.9321 0.7622 4.4380 0.7665 0.8191 4.3180 0.8583 3.5419 2.2278 3.7699 1.9765 1.2356 1.8462 1.4742 0.9048 0.9007 0.9095 1.4408 1.6151 1.2044 1.0833 1.1536 2.2177 0.8838 0.9223 1.6131 1.5628 1.5770 1.5122 2.4793 1.8023 4.8965 2.3736 5.8653 7.6767 5.4329 6.8963 2.7413 1.8534 3.1389 2.4105 1.6749 1.8630 3.0260 2.3350 1.3493 1.4461 1.3968 4.1128 1.3605 1.3679 1.3741 6.4856 6.7114 8.0098 10.7754 10.7908 9.5505 10.0563 10.8988 10.5973 5.3731 5.3930 5.3835 6.1371 6.1808 6.1549 6.2183 6.3332 6.3422 6.2546 6.3684 6.2992 6.3431 6.3634 6.4062 6.4317 6.5010 6.5013 6.5099 8.2673 0.4447 1.2939 0.7786 1.1526 4.0192 3.5586 2.2155 4.8349 2.4496 4.0865 0.9097 1.7724 1.1513 0.7131 1.3323 2.4832 5.2857 8.8819 5.5664 7.8157 0.7209 12.2071 1.6274 4.7292 1.3004 2.3877 8.2244 1.8893 0.2506 2.8288 5.4460 0.3008 11.0209 3.0531 1.1793 2.5930 0.9656 3.8666 5.2891 12.4825 22.6162 31.3111 10.9622 7.9637 0.8722 17.1619 2.9527 18.6520 111.5438 1.4425 5.2607 77.7927 5.7598 6.4599 0.1472 14.3641 13.6160 2.0326 24.3888 44.3966 78.0202 1.0095 30.7108 2.9021 0.0609 6.6967 1.4031 59.0466 0.8464 131.4694 48.3703 12.3518 10.1828 17.1588 17.0582 6.9968 5.4011 4.3656 0.1573 5.3334 1.1980 13.6459 23.3025 0.6426 0.6507 18.2883 31.9288 144.5937 43.4898 4.8434 9.1390 47.2684 3.6650 1.8080 12.7808 2.0596 2.7055 130.4088 67.3928 24.1633 23.6787 10.8649 81.1309 31.5227 105.3382 26.6632 7.9910 5.0668 34.6806 2.5509 23.1390 35.2407 9.1265 0.9903 44.5186 61.8862 0.0422 2.5772 75.1466 1.2652 14.0258 62.3419 114.3765 77.2788 26.5548 17.9750 35.8666 11.9643 23.8166 29.8927 0.5436 14.8880 5.6847 18.8920 7.9914 8.2794 18.5029 37.4185 46.1993 1.8516 25.9322 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.17 -0.01 0.01 -0.18 0.00 -0.02 0.00 0.00 0.01 0.03 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.01 -0.01 0.01 0.00 0.12 0.00 0.01 -0.01 -0.01 0.00 -0.12 0.00 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