Gaussian 09 GINC-KIMIK2133 CBGUSER 000041544 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.2322999999998 0 1 AuxInfo=1/0/N:21,26,24,25,20,19,22,23,17,16,7,8,9,10,11,18,14,13,12,15,5,6,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:49OO1O1NNNCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s5s11;s5;s13;s3s6s14;s13;s14;s6;s16;s17s19;s6;s18;s18;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s16;s17;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5439.inp" -scrdir="/scratch/" chk=000041544.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041544 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 9 10 12 15 7 8 11 12 13 37 15 18 21 9 27 28 10 29 30 31 32 33 34 12 35 36 14 16 15 17 19 38 20 39 22 23 20 40 41 42 43 44 24 45 25 46 26 47 26 48 49 1.4281 1.4281 1.2269 1.2382 1.4695 1.4695 1.4614 1.3934 1.4152 1.0169 1.4194 1.451 1.4716 1.5261 1.0959 1.0979 1.5259 1.0983 1.0938 1.0947 1.0968 1.0969 1.0947 1.5189 1.0971 1.0965 1.3861 1.3865 1.4576 1.395 1.3949 1.079 1.3948 1.087 1.3679 1.3679 1.3947 1.0862 1.0861 1.0944 1.0946 1.091 1.3948 1.0823 1.3949 1.0846 1.3947 1.0863 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 12 12 13 15 15 18 4 4 4 9 9 27 4 4 4 10 10 29 1 1 1 7 7 31 1 1 1 8 8 33 4 4 4 12 12 35 2 2 5 5 5 14 13 13 15 3 3 6 13 13 19 14 14 20 6 6 22 16 16 20 17 17 19 6 6 6 42 42 43 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 8 11 11 13 37 37 18 21 21 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 5 11 11 14 16 16 15 17 17 6 14 14 19 38 38 20 39 39 22 23 23 20 40 40 19 41 41 42 43 44 43 44 44 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 110.8188 110.0364 110.7949 110.7978 127.5988 117.0955 115.3047 119.6823 120.6354 119.6823 109.8451 110.2883 110.3064 108.9497 109.3598 108.0536 109.8265 110.0175 112.982 109.1266 107.1611 107.6136 110.3875 107.6869 109.4908 109.9055 111.6531 107.5968 110.3708 109.5479 107.5924 111.6843 109.9131 107.6081 109.4332 110.9845 110.4885 110.8602 106.8448 108.1418 127.1538 122.6148 110.2307 120.3843 118.3734 121.2422 122.0283 119.3741 118.5976 125.3158 115.8892 118.7948 119.3763 125.5654 115.0583 120.0019 120.706 119.2921 117.9765 117.9825 124.0411 119.9964 120.0961 119.9075 120.0091 119.9955 119.9954 108.4421 110.1422 112.3047 110.1794 108.7214 107.037 117.9816 125.192 116.5743 117.9731 123.4619 118.5546 120.0004 120.055 119.9324 119.9971 120.021 119.9816 120.0067 120.0009 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 13 13 37 37 12 12 37 37 18 18 21 21 15 15 21 21 15 15 15 18 18 18 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 35 35 36 36 5 5 16 16 5 5 14 14 13 13 17 17 13 13 15 15 13 13 38 38 14 14 39 39 6 6 23 23 6 6 22 22 16 16 40 40 18 18 45 45 18 18 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 21 21 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 31 32 8 33 34 9 27 28 9 27 28 10 29 30 10 29 30 12 35 36 12 35 36 2 11 2 11 14 16 14 16 3 14 3 14 22 23 22 23 42 43 44 42 43 44 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 2 5 2 5 2 5 15 17 15 17 19 38 19 38 3 6 3 6 20 39 20 39 20 40 20 40 19 41 19 41 24 45 24 45 25 46 25 46 17 41 17 41 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 -59.7273 -179.7112 63.579 59.774 -63.5991 179.6997 -56.6124 -176.7116 64.0072 -179.4853 60.4155 -58.8657 56.6564 -63.4793 176.234 179.5276 59.3919 -60.8948 -177.5714 59.7624 -60.193 59.998 -62.6682 177.3764 -0.3042 179.9955 179.3272 -0.373 179.9288 0.0066 0.2917 -179.6305 0.0031 -179.8181 -179.9903 0.1886 -29.9944 149.9695 149.999 -30.0371 -91.7627 147.5978 28.4031 88.244 -32.3955 -151.5902 57.9409 176.5798 -64.0998 178.85 -62.5111 56.8093 -63.249 55.3899 174.7102 -58.033 64.0904 -176.5501 62.6425 -175.2341 -55.8745 178.893 -58.9836 60.3759 30.0044 -150.2793 152.7446 -27.5391 -89.6406 90.0758 0.0493 -179.9248 179.9693 -0.0048 179.9332 -0.1444 0.0116 179.9341 -89.8132 90.0246 90.1611 -90.0011 -0.004 -179.9958 -179.979 0.0292 -0.0096 179.9707 -179.94 0.0403 0.0059 -179.9885 179.9978 0.0034 179.9796 -6.0017 0.018 174.0367 -179.9724 -1.1648 -0.0108 178.7968 0.0009 179.9953 -179.9794 0.015 -0.014 178.7119 -174.5502 4.1757 -0.0004 179.8007 -178.8678 0.9333 0.0037 179.7664 -178.7237 1.0389 0.0036 -179.7591 -179.7976 0.4398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 294 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= 20503 NPrTT= 104811 LenC2= 16930 LenP2D= 51646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.56D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00086 0.00631 0.00724 0.00760 0.00918 0.00971 0.01116 0.01247 0.01284 0.01703 0.01838 0.01994 0.02043 0.02082 0.02147 0.02154 0.02156 0.02159 0.02161 0.02167 0.02179 0.02204 0.02218 0.02232 0.02284 0.02294 0.02398 0.02430 0.02590 0.02893 0.03394 0.03947 0.04323 0.04561 0.04873 0.05021 0.05212 0.05514 0.05660 0.05773 0.06331 0.06376 0.06523 0.07337 0.07451 0.08602 0.08842 0.09034 0.09182 0.10205 0.10808 0.11526 0.11769 0.13330 0.13474 0.14528 0.15225 0.15719 0.15792 0.15909 0.15956 0.15991 0.15997 0.16003 0.16006 0.16041 0.16142 0.16202 0.16349 0.16478 0.18915 0.21439 0.21806 0.21987 0.22010 0.22619 0.23036 0.23244 0.23840 0.24164 0.24519 0.24993 0.25555 0.25823 0.27515 0.28340 0.30314 0.30976 0.32878 0.33242 0.33452 0.33679 0.33891 0.33993 0.34036 0.34114 0.34136 0.34273 0.34284 0.34317 0.34399 0.34471 0.34526 0.35064 0.35226 0.35242 0.35251 0.35254 0.35265 0.35299 0.35466 0.35556 0.35766 0.36557 0.37252 0.38016 0.38646 0.39417 0.39945 0.40898 0.42258 0.42488 0.42881 0.43570 0.44929 0.45501 0.45861 0.46304 0.46431 0.46549 0.47006 0.47804 0.49561 0.50462 0.53338 0.58154 0.63726 0.81357 0.83558 0.89517 RFO step: Lambda=-1.03646484D-08. 1 2 3 0.00157512 0.00000186 0.00000000 0.00000072 0.00000003 0.00000003 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 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 D120 D121 D122 2.78010 2.78813 2.39030 2.42709 2.80834 2.81387 2.77555 2.63932 2.67102 1.96167 2.66725 2.72934 2.80396 2.90705 2.09224 2.11669 2.89980 2.11761 2.08266 2.08413 2.10040 2.09891 2.08325 2.91929 2.12393 2.09237 2.72373 2.68940 2.83284 2.68642 2.65957 2.06187 2.65750 2.07018 2.69229 2.68765 2.67596 2.07041 2.06835 2.09056 2.08715 2.07166 2.66064 2.06017 2.66923 2.06445 2.67366 2.07048 2.66501 2.07059 2.06921 1.90874 1.92745 1.95984 1.97997 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0.00000 -0.00009 0.00001 0.00002 0.00002 0.00003 0.00003 0.00001 0.00005 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00002 0.00000 0.00005 0.00001 0.00006 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 2.78012 2.78813 2.39030 2.42710 2.80834 2.81385 2.77553 2.63932 2.67102 1.96167 2.66723 2.72933 2.80395 2.90705 2.09224 2.11669 2.89981 2.11762 2.08266 2.08412 2.10041 2.09891 2.08325 2.91927 2.12392 2.09239 2.72373 2.68941 2.83285 2.68642 2.65957 2.06187 2.65750 2.07018 2.69230 2.68765 2.67596 2.07041 2.06835 2.09056 2.08715 2.07166 2.66064 2.06016 2.66923 2.06445 2.67366 2.07048 2.66501 2.07059 2.06921 1.90871 1.92746 1.95981 1.97997 2.24421 2.07413 1.96316 2.12960 2.09333 2.04113 1.91333 1.90532 1.95166 1.90608 1.90032 1.88653 1.91433 1.93352 1.89198 1.90646 1.91414 1.90328 1.94215 1.84378 1.91566 1.93830 1.90767 1.91549 1.94568 1.91359 1.83972 1.90887 1.93927 1.91572 1.98666 1.96581 1.89155 1.87054 1.89066 1.85278 2.16843 2.16267 1.95164 2.06832 2.13321 2.08147 2.10509 2.07284 2.10217 2.11528 2.09952 2.06821 2.09830 2.06776 2.11696 2.12018 2.07239 2.09039 2.12017 2.09346 2.06764 2.11035 2.07778 2.09475 2.07887 2.09865 2.10567 1.91713 1.94187 1.91952 1.89961 1.88063 1.90390 2.09970 2.09708 2.08625 2.10544 2.11380 2.06394 2.11336 2.07502 2.09479 2.10680 2.07846 2.09792 2.07339 2.10481 2.10498 -1.01493 -3.12024 1.09898 1.01248 -1.10385 3.11840 -1.00460 -3.09183 1.10469 3.04973 0.96250 -1.12417 1.00079 -1.10513 3.09036 -3.06466 1.11260 -0.97510 -2.82164 1.32760 -0.71691 1.26086 -0.87308 -2.91759 0.00064 3.11126 3.07472 -0.09784 -2.95939 0.20326 0.24619 -2.87433 -0.37658 2.74530 2.54973 -0.61158 -0.39332 2.81573 2.95747 -0.11667 -1.88961 2.28900 0.17742 1.04736 -1.05722 3.11439 1.01940 3.06813 -1.09918 3.10616 -1.12829 0.98759 -1.12069 0.92805 3.04392 -1.00987 1.10921 -3.05640 1.11237 -3.05174 -0.93417 -3.08583 -0.96675 1.15083 -0.35637 2.81607 1.82923 -1.28151 -2.46160 0.71084 0.03892 -3.01884 -3.12310 0.10233 3.05286 -0.06919 -0.06752 3.09362 -0.53555 2.62557 2.52079 -0.60127 -0.06459 3.05406 -3.12249 -0.00384 -0.00756 -3.12270 3.11392 -0.00122 -0.00964 3.12856 -3.12806 0.01014 -3.07986 0.08098 -0.00475 -3.12710 3.08396 -0.05426 0.00781 -3.13041 0.04671 -3.09148 -3.12159 0.02340 -0.00243 3.14125 3.12004 -0.01947 -0.00374 3.13934 3.13458 -0.00553 0.00658 -3.13696 -3.13713 0.00252 -0.00349 3.14005 3.13660 -0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.007767 0.001575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.648884e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 9 10 12 15 7 8 11 12 13 37 15 18 21 9 27 28 10 29 30 31 32 33 34 12 35 36 14 16 15 17 19 38 20 39 22 23 20 40 41 42 43 44 24 45 25 46 26 47 26 48 49 1.4712 1.4754 1.2649 1.2844 1.4861 1.489 1.4688 1.3967 1.4134 1.0381 1.4114 1.4443 1.4838 1.5383 1.1072 1.1201 1.5345 1.1206 1.1021 1.1029 1.1115 1.1107 1.1024 1.5448 1.1239 1.1072 1.4413 1.4232 1.4991 1.4216 1.4074 1.0911 1.4063 1.0955 1.4247 1.4222 1.4161 1.0956 1.0945 1.1063 1.1045 1.0963 1.408 1.0902 1.4125 1.0925 1.4148 1.0956 1.4103 1.0957 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 8 12 12 13 15 15 18 4 4 4 9 9 27 4 4 4 10 10 29 1 1 1 7 7 31 1 1 1 8 8 33 4 4 4 12 12 35 2 2 5 5 5 14 13 13 15 3 3 6 13 13 19 14 14 20 6 6 22 16 16 20 17 17 19 6 6 6 42 42 43 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 8 11 11 13 37 37 18 21 21 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 5 11 11 14 16 16 15 17 17 6 14 14 19 38 38 20 39 39 22 23 23 20 40 40 19 41 41 42 43 44 43 44 44 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 109.3628 110.435 112.2907 113.4439 128.5848 118.8374 112.4811 122.0139 119.9368 116.9511 109.6271 109.1671 111.8215 109.21 108.8805 108.0888 109.6818 110.7806 108.4026 109.2333 109.6732 109.0513 111.2763 105.6409 109.7585 111.0564 109.3027 109.7495 111.4816 109.6412 105.4074 109.3696 111.1104 109.7622 113.828 112.6329 108.3775 107.1706 108.3296 106.1568 124.2412 123.9107 111.8224 118.5055 122.2241 119.2596 120.6129 118.7654 120.4454 121.1962 120.2955 118.4985 120.223 118.4741 121.2931 121.4766 118.7386 119.7719 121.4731 119.9506 118.4668 120.9142 119.0476 120.0208 119.1104 120.2438 120.6456 109.845 111.259 109.9803 108.8402 107.7525 109.0854 120.3044 120.154 119.5325 120.6331 121.1111 118.2555 121.0865 118.8904 120.0231 120.7105 119.0874 120.202 118.7967 120.5967 120.6065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 13 13 37 37 12 12 37 37 18 18 21 21 15 15 21 21 15 15 15 18 18 18 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 35 35 36 36 5 5 16 16 5 5 14 14 13 13 17 17 13 13 15 15 13 13 38 38 14 14 39 39 6 6 23 23 6 6 22 22 16 16 40 40 18 18 45 45 18 18 46 46 22 22 47 47 23 23 48 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 21 21 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 31 32 8 33 34 9 27 28 9 27 28 10 29 30 10 29 30 12 35 36 12 35 36 2 11 2 11 14 16 14 16 3 14 3 14 22 23 22 23 42 43 44 42 43 44 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 2 5 2 5 2 5 15 17 15 17 19 38 19 38 3 6 3 6 20 39 20 39 20 40 20 40 19 41 19 41 24 45 24 45 25 46 25 46 17 41 17 41 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 -58.1474 -178.7724 62.9709 58.0083 -63.2496 178.6678 -57.5607 -177.1506 63.2942 174.734 55.1441 -64.4111 57.3404 -63.319 177.0642 -175.5907 63.7498 -55.8669 -161.6463 76.092 -41.0501 72.263 -49.9987 -167.1409 0.0269 178.244 176.1596 -5.6232 -169.5611 11.6437 14.1049 -164.6902 -21.5744 157.2907 146.0766 -35.0583 -22.5675 161.297 169.4325 -6.7029 -108.2441 131.1718 10.1893 60.018 -60.5661 178.4513 58.406 175.7898 -62.9787 177.9695 -64.6466 56.5848 -64.2129 53.1709 174.4024 -57.8593 63.5566 -175.1168 63.7332 -174.8509 -53.5243 -176.8028 -55.3869 65.9397 -20.537 161.2389 104.6866 -73.5375 -141.16 40.6159 2.2291 -172.9678 -178.9392 5.8639 174.9185 -3.9607 -3.8679 177.2529 -30.6855 150.4388 144.4306 -34.4451 -3.7015 174.9837 -178.9068 -0.2216 -0.4353 -178.9184 178.4118 -0.0714 -0.5529 179.2526 -179.2247 0.5808 -176.4633 4.6376 -0.2722 -179.1713 176.6981 -3.1114 0.4473 -179.3623 2.6781 -177.1266 -178.8534 1.3419 -0.1395 179.9798 178.7665 -1.1143 -0.2138 179.8705 179.6011 -0.3146 0.3769 -179.7351 -179.7437 0.1443 -0.2 179.912 179.7147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.2322999999998 AuxInfo=1/0/N:21,26,24,25,20,19,22,23,17,16,7,8,9,10,11,18,14,13,12,15,5,6,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:49OO1O1NNNCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s5s11;s5;s13;s3s6s14;s13;s14;s6;s16;s17s19;s6;s18;s18;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s16;s17;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.182854 0.000000 9.031003 5.635224 0.000000 2.846284 2.758633 6.562562 0.000000 6.145196 2.347746 3.382424 3.594926 0.000000 8.347559 5.767184 2.362093 6.390812 3.519583 0.000000 2.426347 4.191851 7.335843 1.469515 4.757881 7.174465 0.000000 2.425885 3.027672 6.931540 1.469494 3.847682 6.274154 2.408031 0.000000 1.428144 5.041756 8.784007 2.451766 6.012934 8.458676 1.526114 2.826809 0.000000 1.428064 4.147991 8.457165 2.451320 5.338843 7.728399 2.826786 1.525931 2.351315 0.000000 4.196823 2.412663 5.144879 1.461411 2.390068 5.225535 2.412482 2.412507 3.759194 3.758856 0.000000 5.089296 1.226867 4.684625 2.433047 1.393446 4.803896 3.750104 2.857226 4.883248 4.252163 1.518873 0.000000 7.328909 3.001309 3.175576 4.874444 1.415199 3.347097 6.122898 4.938685 7.305623 6.369949 3.771548 2.520086 0.000000 8.391204 4.373123 2.287721 5.998748 2.430736 2.476354 7.126846 6.034955 8.387768 7.504519 4.786542 3.753517 1.386115 0.000000 8.512871 5.165267 1.238150 6.195705 2.874985 1.419375 7.091749 6.314683 8.452060 7.827093 4.883063 4.260369 2.487762 1.457613 0.000000 7.615717 2.812232 4.420398 5.257407 2.406301 4.588923 6.646067 5.221055 7.654776 6.486574 4.410815 2.926590 1.386549 2.416085 3.761228 0.000000 9.583115 5.317326 3.139406 7.239005 3.701239 3.307259 8.437214 7.183445 9.645216 8.596591 6.089754 4.919035 2.400883 1.394994 2.452998 2.789679 0.000000 8.820607 6.856378 2.864621 7.029582 4.579765 1.451029 7.559830 6.994667 8.874633 8.410195 5.870031 5.775036 4.658489 3.808819 2.481904 5.964883 4.610864 0.000000 8.911929 4.130295 4.915458 6.637670 3.685263 5.085540 8.035212 6.514634 9.015041 7.723931 5.799092 4.321273 2.401217 2.789900 4.247222 1.394915 2.415904 6.506234 0.000000 9.815176 5.219217 4.395361 7.512490 4.187401 4.560934 8.835711 7.389808 9.923952 8.693050 6.514768 5.146616 2.772348 2.416076 3.738131 2.415828 1.394823 5.930486 1.394694 0.000000 8.062640 5.713407 3.675043 6.414752 3.795555 1.471620 7.305103 5.966925 8.413980 7.311340 5.484839 4.923069 3.496616 2.871392 2.511785 4.472986 3.469996 2.527048 4.878768 4.451810 0.000000 9.844924 7.627257 2.690978 7.878943 5.288685 2.416337 8.350361 8.036097 9.748579 9.487350 6.603969 6.529394 5.297057 4.299369 2.866146 6.613742 4.964597 1.367854 7.064173 6.352558 3.705326 0.000000 8.453564 7.321580 4.134858 7.066229 5.212901 2.416487 7.429066 6.879416 8.628720 8.172060 6.101236 6.225397 5.498449 4.851946 3.657235 6.772407 5.710412 1.367943 7.411524 6.949933 2.895038 2.416026 0.000000 10.511162 8.783379 3.940063 8.722004 6.479296 3.690811 8.996730 8.917685 10.378804 10.312257 7.499462 7.633134 6.626332 5.682730 4.237694 7.966069 6.350487 2.367849 8.455251 7.741193 4.852476 1.394776 2.789753 0.000000 9.220896 8.519312 5.037810 7.995442 6.417606 3.690975 8.148810 7.891330 9.334837 9.116799 7.060761 7.374787 6.788447 6.111535 4.808209 8.098342 6.949193 2.367926 8.747615 8.238568 4.266078 2.789676 1.394901 2.415923 0.000000 10.224265 9.184135 4.959028 8.774810 6.970504 4.184946 8.903812 8.852782 10.186824 10.143740 7.704674 8.008800 7.274554 6.459517 5.040742 8.624246 7.221452 2.733917 9.208628 8.583941 5.077510 2.415764 2.415978 1.394702 1.394871 0.000000 3.362036 4.513432 7.397156 2.115992 5.046905 7.563035 1.095939 3.366424 2.148575 3.808902 2.673131 4.058280 6.427466 7.410855 7.331732 6.973994 8.734429 7.890350 8.366962 9.155857 7.877968 8.527109 7.865852 9.128387 8.513899 9.122177 0.000000 2.705029 4.748624 7.076868 2.117676 4.825924 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9.282900 10.070301 10.662736 6.861536 6.733983 5.440793 4.346396 2.974116 6.728542 4.903044 1.424699 7.077326 6.287729 3.816918 0.000000 12.105349 8.709247 4.212645 9.446216 6.479987 2.481910 9.935743 10.204106 11.468090 11.694317 7.991635 7.728754 6.225583 4.982354 3.764296 7.404655 5.275452 1.422245 7.567907 6.629315 2.832240 2.446260 0.000000 11.888210 9.142518 4.128466 9.309625 6.804413 3.785703 9.481451 10.387953 10.958593 11.736668 7.974175 8.000982 6.837091 5.752462 4.375587 8.130495 6.246856 2.456915 8.463079 7.624905 4.941530 1.407951 2.813274 0.000000 12.964886 9.902469 5.172581 10.384917 7.630097 3.778499 10.717526 11.216305 12.249560 12.677857 8.962108 8.853236 7.478055 6.249692 4.948968 8.700235 6.547829 2.462754 8.880764 7.913526 4.238822 2.821307 1.412494 2.431641 0.000000 12.874021 10.109034 5.152774 10.334360 7.783677 4.300352 10.519841 11.311580 12.023976 12.708348 8.966124 8.986336 7.754853 6.586870 5.209234 9.032782 6.976772 2.857431 9.290385 8.364251 5.128854 2.457881 2.453282 1.414838 1.410261 0.000000 3.431274 4.697284 5.748295 2.124799 4.749766 7.998657 1.107167 3.401477 2.170978 3.857779 2.666154 3.993597 6.102589 6.998920 6.788212 6.832103 8.320559 8.433067 8.184033 8.851894 8.992513 8.029631 9.600595 8.865105 10.302963 9.977929 0.000000 2.768747 4.919544 6.258029 2.168103 5.177245 8.281722 1.120105 2.755346 2.176310 3.308342 2.785132 4.286302 6.581283 7.481900 7.207212 7.333831 8.863825 8.732883 8.732707 9.426664 9.090831 8.538116 9.734601 9.362983 10.460412 10.298682 1.802931 0.000000 2.773366 3.734742 6.680899 2.158001 4.833332 8.294065 2.740993 1.120591 3.305544 2.177921 2.787517 3.643714 6.029542 7.142332 7.244056 6.442687 8.404962 9.082220 7.810591 8.709626 8.721121 9.268124 10.010360 10.316106 10.985818 11.136876 3.756495 2.577129 0.000000 3.433527 2.306120 6.492111 2.113762 4.124934 8.032008 3.389913 1.102095 3.850723 2.169797 2.681546 2.769204 5.094360 6.402468 6.863864 5.163169 7.510310 9.029350 6.488008 7.562331 8.384621 9.271779 10.067171 10.465751 11.175197 11.368682 4.219498 3.763529 1.810132 0.000000 2.062893 6.240862 8.233328 3.437366 6.963708 10.415255 2.191338 3.856081 1.102872 3.334446 4.631127 5.914954 8.304405 9.344544 9.224726 8.826816 10.652342 10.870307 10.206001 11.049384 11.303657 10.510320 11.967869 11.289089 12.650473 12.343558 2.552597 2.480180 4.095633 4.887102 0.000000 2.122564 5.102598 7.786810 2.740302 6.137995 9.964426 2.175389 3.277930 1.111484 2.676874 4.073557 5.003896 7.348060 8.519964 8.658682 7.651110 9.717792 10.593964 8.979709 9.933137 10.817401 10.277553 11.800777 11.206145 12.611545 12.347775 2.477636 3.095387 3.989985 4.059037 1.811120 0.000000 2.124184 4.043366 8.129694 2.745238 5.878320 9.987577 3.281761 2.172307 2.678241 1.110697 4.087986 4.505275 6.895279 8.251180 8.702025 6.855829 9.334560 10.884240 8.141567 9.300878 10.534944 10.878870 12.031618 11.992677 13.043763 13.037267 4.074805 3.996509 3.096426 2.471885 3.666395 2.468452 0.000000 2.063110 4.768873 8.761734 3.437513 6.573097 10.445242 3.850513 2.188281 3.330941 1.102407 4.645386 5.197548 7.623484 8.927004 9.285717 7.654749 10.058710 11.331346 8.952461 10.084811 10.842858 11.468239 12.337997 12.557627 13.354083 13.466874 4.890337 4.093629 2.485276 2.562473 4.113961 3.663996 1.810237 0.000000 4.600570 3.081399 4.154030 2.165871 2.790165 5.867523 2.890888 2.709056 4.287619 4.165205 1.123933 2.162141 4.123718 4.973853 4.814089 4.992231 6.347624 6.577655 6.347977 6.942691 6.487416 6.713048 7.575202 7.781876 8.534753 8.638451 3.245366 2.775588 2.556925 2.950878 5.015143 4.793860 4.686266 4.835200 0.000000 4.809148 3.267840 3.644985 2.099679 2.556492 5.812330 2.547023 3.402743 3.985230 4.568846 1.107234 2.165241 3.938726 4.758457 4.571008 4.865592 6.116311 6.409827 6.197692 6.737457 6.748118 6.208086 7.609279 7.244905 8.471987 8.322335 2.282005 2.908028 3.705858 3.729955 4.661613 4.197490 4.774024 5.503010 1.783753 0.000000 6.816807 3.259613 1.805172 3.935463 1.038073 3.709483 4.760077 4.878744 6.166036 6.254798 2.529190 2.104011 2.048781 2.531597 2.388441 3.346388 3.927808 4.561364 4.486955 4.727955 4.601393 4.635028 5.813928 5.902256 6.865359 6.916395 4.532460 5.008404 5.113916 4.732678 6.911451 6.285396 6.380344 7.048320 2.739063 2.266130 0.000000 7.428410 2.176892 5.031850 4.954769 2.708426 5.870829 6.352978 5.225196 7.221417 6.269724 4.274534 2.740004 2.167152 3.452734 4.717959 1.091095 3.914928 7.188113 2.183219 3.450883 6.044990 7.590422 8.332201 8.981988 9.618212 9.920431 6.483789 6.948285 5.863828 4.398508 8.259409 6.983097 5.970893 6.803640 4.808223 4.742513 3.706055 0.000000 11.216038 6.418065 3.891648 8.331096 4.615797 2.691039 9.329801 9.026707 10.652853 10.391652 7.004800 5.931327 3.452066 2.172238 2.728186 3.919003 1.095493 3.788672 3.428214 2.169724 2.708770 4.471606 4.658963 5.716633 5.870288 6.334910 9.059531 9.611483 9.289017 8.501061 11.461000 10.603465 10.339728 11.045768 7.109850 6.849263 4.615168 5.009936 0.000000 9.915920 4.675977 6.181056 7.443298 4.641036 6.229333 8.809706 7.712687 9.689805 8.722091 6.659871 5.125481 3.440597 3.933132 5.432139 2.162971 3.428395 7.600272 1.095612 2.181286 6.077762 8.153975 8.608528 9.532625 9.927721 10.355584 8.842852 9.396981 8.308138 6.834280 10.718893 9.380658 8.354500 9.190776 7.107757 6.983724 5.451520 2.506207 4.337219 0.000000 11.574816 6.351263 5.757051 8.835004 5.353988 5.029712 10.056711 9.325247 11.168874 10.525970 7.743709 6.348963 3.945216 3.456277 4.708373 3.448142 2.173977 6.257337 2.187065 1.094523 4.750775 6.898279 7.097214 8.168349 8.342520 8.832991 9.913451 10.517854 9.770306 8.577722 12.108896 10.950855 10.282045 11.082982 8.034477 7.815816 5.796695 4.358111 2.501569 2.522220 0.000000 11.037445 7.122813 4.063945 8.398445 5.268634 2.130721 9.207856 8.831919 10.682326 10.361869 6.964270 6.396623 4.820133 3.783804 3.154113 5.772425 4.066824 2.778720 5.917902 5.184258 1.106278 4.169901 2.727722 5.146898 4.080564 5.128367 9.144969 9.038372 8.620243 8.472103 11.360007 11.022114 10.708555 10.841403 6.463320 6.956999 4.978294 6.635007 3.807192 6.874758 5.730471 0.000000 12.078326 7.716783 4.448010 9.290298 5.782533 2.147066 10.164164 9.847844 11.617339 11.343526 7.848664 7.066663 4.978447 3.660682 3.303655 5.748015 3.342991 2.803629 5.514181 4.431104 1.104470 4.098679 2.844658 5.071562 4.138457 5.106178 9.983569 10.154043 9.806834 9.410700 12.336294 11.809760 11.538706 11.894147 7.566734 7.739535 5.549927 6.762861 2.666479 6.423908 4.705745 1.798012 0.000000 10.590886 6.071122 3.784098 7.841392 4.358711 2.124872 8.851342 8.269357 10.246731 9.754137 6.449278 5.536055 3.525030 2.477887 2.577724 4.234118 2.472060 3.418480 4.191957 3.441932 1.096274 4.619301 3.916563 5.853270 5.325901 6.163896 8.798657 8.886186 8.260567 7.749236 11.042358 10.431146 9.939937 10.252450 6.181568 6.522387 4.347769 5.171791 2.440442 5.123793 4.015787 1.779111 1.792618 0.000000 10.251886 7.180198 2.252106 7.536220 4.850133 2.743078 7.864960 8.666297 9.314139 9.987349 6.203714 6.075103 4.882212 3.937870 2.673467 6.162833 4.607898 2.186030 6.594780 5.928039 4.202720 1.090197 3.439856 2.164268 3.911300 3.438916 7.246622 7.931739 8.756535 8.673437 9.767131 9.441852 10.128856 10.847571 6.210214 5.470057 3.984254 6.970555 4.345013 7.659092 6.607242 4.696375 4.594610 4.802315 0.000000 12.395177 8.818790 4.751876 9.754694 6.713420 2.726811 10.346968 10.374993 11.873245 11.893756 8.294941 7.931834 6.355260 5.122861 4.096745 7.433831 5.300437 2.195879 7.515966 6.567033 2.468517 3.448577 1.092459 3.905261 2.156297 3.428045 10.115356 10.118711 10.136007 10.157176 12.424664 12.232467 12.257963 12.459328 7.806177 8.049146 6.171900 8.363357 4.688015 8.511616 6.978048 2.110492 2.373401 3.536319 4.362529 0.000000 11.973648 9.522066 4.577924 9.474494 7.218202 4.661428 9.516932 10.652053 10.941691 11.924308 8.221882 8.353779 7.346695 6.360572 5.026653 8.635904 6.893543 3.442158 9.016018 8.232244 5.917839 2.161795 3.908860 1.095649 3.428431 2.180243 8.798748 9.435895 10.627722 10.806913 11.197603 11.149242 12.144484 12.801127 8.120197 7.383341 6.275936 9.440263 6.412018 10.072174 8.785690 6.176217 6.067202 6.768955 2.474767 5.000897 0.000000 13.823650 10.791027 6.186470 11.292937 8.563604 4.648017 11.623883 12.056546 13.159570 13.533438 9.870695 9.766232 8.384729 7.146114 5.897581 9.572580 7.371979 3.447624 9.703212 8.701392 4.844091 3.916938 2.168065 3.430401 1.095708 2.178089 11.251639 11.306932 11.762846 12.005621 13.547831 13.565674 13.943003 14.164949 9.371743 9.429468 7.829791 10.496484 6.651952 10.728288 9.069519 4.532284 4.629303 5.936745 5.006967 2.462350 4.342907 0.000000 13.666341 11.123640 6.153269 11.205181 8.803031 5.395235 11.292055 12.209873 12.777821 13.579686 9.872742 9.976751 8.818837 7.664870 6.282072 10.104297 8.041633 3.952403 10.362641 9.421848 6.191433 3.449701 3.447214 2.185822 2.181797 1.094977 10.711054 11.033929 12.009297 12.321297 13.027625 13.120384 13.927422 14.349677 9.535516 9.183909 7.905602 10.983675 7.372173 11.424903 9.862104 6.144392 6.115255 7.239490 4.340998 4.329545 2.520387 2.518958 0.000000 0.2995710 0.0865183 0.0705646 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 293 293 293 293 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 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= 20503 NPrTT= 104811 LenC2= 16023 LenP2D= 48632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.78D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 288 288 288 288 288 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1163.81097771226 -1163.61704250128 0.193935210981 -1164.11764546397 -0.500602962691 -1164.19150541983 -0.073859955858 -1164.28425891340 -0.092753493571 -1164.29497533689 -0.010716423496 -1164.29820846568 -0.003233128782 -1164.29843126325 -0.000222797577 -1164.29847105655 -0.000039793299 -1164.29847458390 -0.000003527346 -1164.29847412670 0.000000457202 -1164.29847533299 -0.000001206297 -1164.29847544725 -0.000000114256 -1164.29847550435 -0.000000057098 -1164.29847551377 -0.000000009418 -1164.29847551414 -0.000000000376 -1164.29847551414 0.000000000003 -1164.29847551 17 1.160444447088e+03 -7.259002935174e+03 2.661935514763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931814. IVT= 303840 IEndB= 303840 NGot= 4160749568 MDV= 3057284823 LenX= 3057284823 LenY= 3057190746 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17885931e+00 6.75457862e-01 -1.02221840e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010875327 0.025322153 -0.019111793 0.025752799 -0.037861498 -0.007390958 -0.014546410 0.016426300 0.046458905 -0.000736461 -0.005003447 0.006848103 -0.007761588 -0.003527408 -0.004014637 -0.006628307 -0.013787160 0.015411948 0.008807229 -0.005826871 0.005233094 0.010941741 -0.004956668 -0.005695639 -0.001115820 0.006263415 0.013393107 -0.006797667 -0.009065221 -0.008086820 0.014932393 -0.005232068 0.001993994 -0.031150463 0.033281221 0.008974197 0.031662608 0.013025595 0.009072986 -0.007802411 -0.008899336 -0.021941906 0.001534907 0.013709882 -0.031422183 0.007447597 -0.033036799 -0.008206333 -0.007308081 -0.006343416 -0.001736629 0.032918840 -0.057442625 -0.012874783 -0.000760190 -0.005304657 -0.002148324 -0.009464294 -0.012626649 -0.003242947 0.002222621 0.004637403 0.002290359 -0.038233524 0.006588726 0.026341393 0.006083949 0.031601735 -0.016766426 -0.006655645 0.002635507 0.006146092 0.001389369 0.011155248 -0.006880878 -0.006145827 0.014506243 0.003582353 -0.001107358 -0.001655523 0.007093002 -0.006865470 0.012560941 -0.003836932 -0.007982946 0.010540643 -0.007594072 -0.002862149 -0.007249013 0.004268331 0.001515517 0.006420501 -0.001242150 0.003323921 -0.008631820 0.006277036 0.002657230 -0.009353685 0.005117142 0.000241347 0.003010131 -0.005858645 -0.012656168 0.009720753 -0.002915836 0.002330231 0.003346333 0.007460161 -0.000033535 0.006451356 0.002737084 0.007723006 0.010235567 0.004036066 -0.005648733 0.002669287 0.000302957 0.003586356 -0.004730184 -0.001209281 -0.004185599 -0.004840389 -0.001427526 0.007190235 0.001968765 -0.008516710 -0.002444622 0.004344353 -0.002553998 0.000942028 -0.006148128 0.003134789 0.006199659 -0.005823458 0.000157453 0.004412877 -0.003663493 -0.003586042 -0.004059789 -0.000317034 0.004449303 0.001136872 0.005095760 -0.003646340 -0.002875601 0.005808729 0.001127931 0.057442625 0.013045897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1164.34110142372 -1164.34119442432 -0.000093000604 -1164.34131299098 -0.000118566656 -1164.34131199139 0.000000999586 -1164.34131394546 -0.000001954068 -1164.34131395637 -0.000000010912 -1164.34131403439 -0.000000078021 -1164.34131404901 -0.000000014620 -1164.34131404913 -0.000000000122 -1164.34131404918 -0.000000000048 -1164.34131404927 -0.000000000090 -1164.34131405 11 1.158629324762e+03 -7.089808441908e+03 2.578681279140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931814. IVT= 303840 IEndB= 303840 NGot= 4160749568 MDV= 3057284823 LenX= 3057284823 LenY= 3057190746 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760486 -18.749305 -18.744173 -14.062945 -14.036460 -13.993412 -10.026228 -10.010311 -9.971540 -9.961951 -9.947667 -9.937524 -9.936929 -9.932542 -9.928026 -9.926741 -9.921893 -9.919847 -9.917633 -9.915860 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0.159437 0.160771 0.162709 0.169717 0.172570 0.173138 0.181322 0.186521 0.191115 0.194780 0.201555 0.206651 0.211979 0.214173 0.217281 0.222651 0.225244 0.226735 0.229804 0.240941 0.245363 0.254974 0.260356 0.263589 0.270133 0.270178 0.277338 0.279106 0.285167 0.289036 0.295714 0.301800 0.309588 0.317126 0.324719 0.325399 0.327067 0.329489 0.332474 0.337268 0.344130 0.348774 0.351932 0.354376 0.359141 0.366465 0.368698 0.369347 0.375418 0.379313 0.381602 0.383701 0.386060 0.391805 0.397441 0.398211 0.399986 0.405175 0.407233 0.413170 0.424981 0.425234 0.433504 0.442835 0.446001 0.452618 0.454284 0.461768 0.465412 0.470187 0.475498 0.478122 0.486261 0.504356 0.514611 0.525463 0.538289 0.554850 0.562492 0.569995 0.588787 0.591483 0.597708 0.606539 0.611620 0.615916 0.626076 0.638911 0.655574 0.662731 0.666541 0.674892 0.699638 0.712423 0.715171 0.724187 0.744836 0.750558 0.772782 0.814431 0.819578 0.838534 0.853093 0.858000 0.870781 0.886050 0.900570 0.903718 0.908456 0.916501 0.924064 0.931940 0.942994 0.944511 0.959457 0.961033 0.963860 0.973828 0.984711 0.997435 1.008141 1.015264 1.027307 1.033385 1.036804 1.058300 1.065046 1.069053 1.082021 1.092949 1.095790 1.116659 1.124906 1.131981 1.143519 1.148570 1.155893 1.176868 1.186372 1.202047 1.222935 1.237635 1.248265 1.262172 1.271967 1.313528 1.331805 1.350638 1.376557 1.429224 1.482739 1.486555 1.493194 1.525599 1.544667 1.686996 1.704091 1.716934 22.272622 22.325650 22.428966 22.495208 22.508605 22.537291 22.545834 22.550667 22.561235 22.572021 22.584501 22.593917 22.628395 22.635402 22.661291 22.661723 22.674482 22.696008 22.765697 22.770141 31.513804 31.526238 31.539428 41.531970 41.542729 41.552297 29.117131 29.118376 29.117145 22.046144 22.043609 22.049333 15.956932 15.957524 15.955933 15.957369 15.956863 15.953141 15.956277 15.958480 15.958466 15.954190 15.955529 15.957615 15.955492 15.954586 15.955669 15.955674 15.953762 15.955996 15.954507 15.957030 2.402489 2.475062 2.387415 2.039333 2.121284 1.858379 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13243 0.85935 0.94988 0.90146 1.19708 1.11393 1.08941 0.41317 0.31627 0.27609 1.13251 0.85920 0.97216 0.86403 1.22353 1.13581 1.02228 0.36835 0.29891 0.37384 1.13248 0.85924 0.96308 0.89432 1.15102 1.17101 1.06344 0.38395 0.34607 0.35343 1.15939 0.83090 0.83095 0.75085 0.89237 1.08135 1.03747 0.05730 0.24437 0.19406 1.15913 0.83107 0.82230 0.76172 0.98043 1.02051 1.12479 0.10545 0.22364 0.44401 1.15919 0.83103 0.81640 0.74709 1.01652 1.05950 0.99820 0.17370 0.26022 0.16678 1.17433 0.81420 0.73400 0.60611 0.89738 0.83037 0.90549 0.09249 0.12969 0.16540 1.17431 0.81419 0.73294 0.62131 0.85259 0.96097 0.82940 0.03898 0.20065 0.11949 1.17441 0.81414 0.74426 0.61323 0.82613 0.96250 0.79769 0.08271 0.19478 0.10544 1.17441 0.81414 0.74491 0.61499 0.89952 0.78174 0.90503 0.12352 0.10842 0.16186 1.17428 0.81412 0.72765 0.68666 0.82423 0.88956 0.94033 0.07922 0.14691 0.20169 1.17458 0.81402 0.79173 0.26198 0.83803 0.89288 0.73353 0.08683 0.04513 0.15537 1.17440 0.81390 0.76268 0.36532 0.88929 0.88329 0.78983 -0.07982 -0.06888 0.17832 1.17427 0.81387 0.74085 0.48980 0.90482 0.88929 0.83210 -0.11411 -0.05015 0.27327 1.17453 0.81393 0.78535 0.28591 0.80873 0.89292 0.77863 0.09824 0.08049 0.11877 1.17435 0.81403 0.75235 0.56085 0.97715 0.88793 0.76206 0.16008 0.02454 0.23409 1.17439 0.81397 0.75292 0.55668 0.94016 0.91859 0.75280 0.17457 -0.01915 0.24107 1.17441 0.81411 0.76481 0.31219 0.83463 0.80668 0.92375 0.01326 0.02725 -0.12220 1.17443 0.81408 0.75737 0.54818 0.91885 0.94246 0.73547 -0.03435 0.12640 0.23893 1.17438 0.81416 0.75162 0.53197 0.92186 0.92602 0.76949 0.04270 0.08967 0.24877 1.17424 0.81434 0.73290 0.73510 0.96442 0.93631 0.79145 0.22040 0.20682 0.10807 1.17436 0.81408 0.75444 0.53237 0.88018 0.84863 0.89322 0.16094 0.14214 0.11950 1.17433 0.81409 0.74850 0.54474 0.85762 0.85692 0.91589 0.13394 0.13980 0.18014 1.17442 0.81411 0.75554 0.53422 0.84151 0.83793 0.92452 0.08322 0.12762 0.13870 1.17441 0.81412 0.75445 0.53368 0.85549 0.83794 0.91200 0.17632 0.12871 0.05073 1.17441 0.81417 0.75460 0.53129 0.85497 0.85391 0.89867 0.15611 0.19578 0.01410 0.51389 0.27640 0.50952 0.30095 0.50958 0.31155 0.50806 0.22684 0.51599 0.27249 0.51187 0.29296 0.51174 0.28758 0.51597 0.27209 0.50455 0.27877 0.51147 0.25696 0.46853 0.15253 0.50440 0.18143 0.51597 0.22879 0.51498 0.25067 0.51526 0.24982 0.51153 0.24369 0.51089 0.24864 0.51081 0.21009 0.51195 0.20932 0.51874 0.24073 0.51572 0.25617 0.51612 0.25804 0.51554 0.25296 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.249071 -0.250631 -0.318052 -0.079005 -0.473057 -0.228628 -0.349477 -0.344826 -0.315295 -0.328542 -0.484656 0.205920 0.291675 0.046014 0.162476 -0.347417 -0.306009 0.451124 -0.221814 -0.270623 -0.684053 -0.319871 -0.365980 -0.231802 -0.237853 -0.247995 0.209706 0.189531 0.178874 0.265104 0.211515 0.195173 0.200673 0.211932 0.216676 0.231571 0.378940 0.314171 0.255243 0.234348 0.234917 0.244780 0.240469 0.279100 0.278736 0.240532 0.228116 0.225839 0.231502 0.00000 -2.38698030e+00 -1.41894283e-01 -6.41396973e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0671 -0.3607 -1.6303 6.2927 -167.0528 -146.2822 -144.5713 -0.9053 8.8896 5.0897 -14.4174 6.3533 8.0641 -0.9053 8.8896 5.0897 -348.1996 -98.8049 48.2569 -69.5648 -37.8733 -24.4055 -27.6112 10.6373 25.3365 1.4312 -16486.2907 -3728.2127 -883.4865 -667.9401 -419.4384 179.4482 -245.3392 -452.8612 -336.8597 -3044.3422 -2369.0768 -823.2032 -37.8410 -153.3918 63.4928 0 -1164.341314 5.053E-9 6.46E-6 -10.7189772,4.7234902,5.995487,-0.6730781,6.6092105,3.7840426 C01 [X(C20H23N3O3)] -2.3869803 -0.1418943 -0.641397 @ 0.000005731 0.000001019 -0.000012562 0.000015245 -0.000014257 -0.000003257 0.000001911 -0.000003141 -0.000001990 0.000022368 -0.000013249 0.000004344 0.000014136 0.000006879 0.000002618 0.000012148 0.000003887 -0.000002885 -0.000007732 0.000011141 0.000000238 0.000003131 0.000002275 0.000008186 -0.000001465 -0.000002841 -0.000001200 -0.000002171 -0.000002085 -0.000003884 -0.000032451 -0.000015671 -0.000011893 -0.000017414 0.000033542 0.000007717 -0.000000708 -0.000003709 -0.000002408 0.000000972 -0.000000348 0.000001074 -0.000013477 0.000001970 0.000008485 -0.000000961 -0.000002517 0.000001739 0.000003752 0.000006506 0.000003165 -0.000006011 0.000009546 -0.000003220 -0.000000487 -0.000000715 0.000004168 0.000000588 -0.000002251 0.000001998 -0.000010140 0.000000776 0.000004839 0.000000787 -0.000000687 0.000002762 0.000010174 -0.000008495 0.000000660 0.000003618 0.000000273 0.000000578 -0.000001713 0.000001356 -0.000001080 0.000000196 0.000000658 -0.000001462 0.000001198 -0.000001514 -0.000001591 0.000001272 -0.000001771 -0.000002067 -0.000000040 -0.000000319 -0.000003654 -0.000004568 0.000001525 -0.000003959 -0.000000136 -0.000000762 -0.000002304 -0.000000830 -0.000001412 0.000000379 0.000001868 -0.000000757 0.000000663 0.000001787 -0.000002416 -0.000001314 0.000005275 -0.000001948 0.000003012 0.000002817 0.000004613 0.000000252 -0.000001912 -0.000003682 0.000001341 -0.000000122 0.000001381 0.000002036 -0.000001376 -0.000001321 0.000001125 -0.000002022 -0.000000859 0.000003759 -0.000001446 -0.000000170 0.000002808 -0.000001273 -0.000002931 0.000000332 -0.000001897 0.000000278 -0.000000317 -0.000000043 0.000001071 -0.000000653 0.000000884 0.000000581 -0.000001420 -0.000000494 -0.000003657 -0.000002782 0.000000296 0.000002942 -0.000000868 0.000000429 -0.000000222 -0.000000562 0.000000306 0.000001489 -0.000000942 330.2322999999998 AuxInfo=1/0/N:21,26,24,25,20,19,22,23,17,16,7,8,9,10,11,18,14,13,12,15,5,6,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:49OO1O1NNNCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s5s11;s5;s13;s3s6s14;s13;s14;s6;s16;s17s19;s6;s18;s18;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s16;s17;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000041544 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H23N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.2322999999998 0 1 AuxInfo=1/0/N:21,26,24,25,20,19,22,23,17,16,7,8,9,10,11,18,14,13,12,15,5,6,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:49OO1O1NNNCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s5s11;s5;s13;s3s6s14;s13;s14;s6;s16;s17s19;s6;s18;s18;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s16;s17;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21123.inp" -scrdir="/scratch/" chk=000041544-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 000041544 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000205 0.000049 0.098147 0.024766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.834900e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2188.1564900308 306 716 306 94 94 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 0 330.2322999999998 AuxInfo=1/0/N:21,26,24,25,20,19,22,23,17,16,7,8,9,10,11,18,14,13,12,15,5,6,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:49OO1O1NNNCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s5s11;s5;s13;s3s6s14;s13;s14;s6;s16;s17s19;s6;s18;s18;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s16;s17;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.303888 0.000000 8.390294 5.015829 0.000000 2.905158 2.890192 5.576799 0.000000 6.601076 2.353451 2.676863 3.721137 0.000000 10.363672 6.418660 2.349413 7.553213 4.203728 0.000000 2.484608 4.354065 6.155033 1.486108 4.815590 8.280475 0.000000 2.487924 3.052861 6.575411 1.489039 4.477654 8.304655 2.443559 0.000000 1.471162 5.190076 7.626102 2.472013 6.098791 9.763123 1.538346 2.870817 0.000000 1.475416 4.177729 7.961691 2.472060 5.838630 9.780750 2.868711 1.534510 2.404262 0.000000 4.301349 2.483292 4.162661 1.468755 2.437464 6.091133 2.453896 2.472794 3.797543 3.807224 0.000000 5.323710 1.264895 3.903126 2.525273 1.396666 5.533218 3.825383 3.146054 4.963910 4.468831 1.544819 0.000000 7.852086 2.990505 2.949995 5.015925 1.413441 3.768544 6.184985 5.639262 7.402216 6.959316 3.818561 2.531972 0.000000 9.052977 4.402266 2.416474 6.171741 2.453522 2.501704 7.195796 6.873431 8.520008 8.252679 4.840117 3.788277 1.441334 0.000000 9.167404 5.163997 1.284364 6.304842 2.880092 1.411448 7.084935 7.133152 8.529432 8.566804 4.867159 4.246070 2.554456 1.499074 0.000000 8.151221 2.905927 4.351040 5.492648 2.483645 4.930854 6.813561 5.909490 7.836924 7.078230 4.562317 3.054320 1.423170 2.471445 3.849803 0.000000 10.304462 5.380659 3.628286 7.443662 3.742739 2.983626 8.526287 8.085663 9.795954 9.420338 6.174108 4.988527 2.463822 1.421593 2.535322 2.823912 0.000000 11.044001 7.562301 2.878103 8.307277 5.262906 1.444303 8.823148 9.163464 10.339019 10.623441 6.856096 6.554004 5.038104 3.818095 2.497916 6.272999 4.272233 0.000000 9.526083 4.255816 5.106643 6.893957 3.759032 5.160709 8.207248 7.283804 9.214531 8.416562 5.955083 4.458825 2.454095 2.837609 4.336568 1.407385 2.433200 6.528207 0.000000 10.527451 5.338492 4.825243 7.765419 4.261404 4.365331 8.980471 8.276800 10.115484 9.506440 6.653770 5.271761 2.851323 2.467046 3.835135 2.456362 1.406290 5.673734 1.416057 0.000000 11.017758 6.787705 3.625090 8.259330 4.846452 1.483790 9.128886 8.792729 10.585622 10.299048 6.815734 6.091510 4.186247 2.972616 2.506812 5.090290 3.057736 2.496042 5.101525 4.234033 0.000000 10.938873 7.833670 2.832065 8.244632 5.482966 2.502881 8.581042 9.282900 10.070301 10.662736 6.861536 6.733983 5.440794 4.346396 2.974116 6.728542 4.903043 1.424699 7.077326 6.287729 3.816918 0.000000 12.105349 8.709247 4.212646 9.446216 6.479987 2.481910 9.935743 10.204105 11.468089 11.694317 7.991635 7.728753 6.225583 4.982354 3.764297 7.404655 5.275452 1.422245 7.567907 6.629315 2.832241 2.446260 0.000000 11.888210 9.142518 4.128466 9.309625 6.804413 3.785703 9.481450 10.387952 10.958592 11.736668 7.974175 8.000982 6.837092 5.752462 4.375588 8.130495 6.246856 2.456915 8.463079 7.624905 4.941530 1.407951 2.813274 0.000000 12.964886 9.902469 5.172581 10.384917 7.630098 3.778499 10.717525 11.216305 12.249559 12.677857 8.962108 8.853235 7.478056 6.249691 4.948968 8.700236 6.547829 2.462754 8.880763 7.913527 4.238822 2.821307 1.412494 2.431642 0.000000 12.874021 10.109034 5.152774 10.334359 7.783677 4.300352 10.519840 11.311580 12.023976 12.708348 8.966124 8.986335 7.754854 6.586869 5.209234 9.032782 6.976771 2.857431 9.290384 8.364252 5.128855 2.457881 2.453282 1.414838 1.410261 0.000000 3.431275 4.697284 5.748294 2.124798 4.749765 7.998657 1.107167 3.401476 2.170979 3.857779 2.666154 3.993597 6.102588 6.998919 6.788211 6.832103 8.320558 8.433067 8.184032 8.851893 8.992513 8.029631 9.600595 8.865104 10.302962 9.977928 0.000000 2.768746 4.919544 6.258029 2.168103 5.177246 8.281723 1.120105 2.755346 2.176309 3.308341 2.785133 4.286303 6.581283 7.481899 7.207212 7.333831 8.863825 8.732883 8.732707 9.426664 9.090831 8.538116 9.734601 9.362983 10.460412 10.298682 1.802931 0.000000 2.773367 3.734742 6.680898 2.158001 4.833333 8.294066 2.740993 1.120591 3.305544 2.177921 2.787517 3.643714 6.029542 7.142332 7.244056 6.442687 8.404962 9.082220 7.810592 8.709626 8.721121 9.268124 10.010360 10.316105 10.985817 11.136876 3.756494 2.577128 0.000000 3.433527 2.306120 6.492111 2.113762 4.124934 8.032008 3.389913 1.102095 3.850722 2.169797 2.681546 2.769204 5.094360 6.402468 6.863863 5.163169 7.510310 9.029350 6.488007 7.562331 8.384621 9.271779 10.067171 10.465750 11.175196 11.368681 4.219498 3.763528 1.810132 0.000000 2.062892 6.240862 8.233327 3.437366 6.963707 10.415254 2.191338 3.856080 1.102872 3.334446 4.631127 5.914954 8.304405 9.344544 9.224725 8.826816 10.652342 10.870307 10.206000 11.049384 11.303657 10.510320 11.967868 11.289088 12.650472 12.343558 2.552597 2.480179 4.095632 4.887102 0.000000 2.122564 5.102598 7.786809 2.740302 6.137995 9.964426 2.175389 3.277930 1.111484 2.676874 4.073558 5.003896 7.348060 8.519964 8.658682 7.651110 9.717791 10.593964 8.979709 9.933137 10.817401 10.277554 11.800777 11.206145 12.611545 12.347774 2.477636 3.095387 3.989985 4.059036 1.811121 0.000000 2.124184 4.043365 8.129693 2.745238 5.878320 9.987577 3.281761 2.172307 2.678240 1.110697 4.087986 4.505275 6.895279 8.251180 8.702025 6.855830 9.334560 10.884240 8.141567 9.300878 10.534944 10.878870 12.031618 11.992676 13.043763 13.037267 4.074805 3.996508 3.096427 2.471885 3.666395 2.468452 0.000000 2.063110 4.768873 8.761734 3.437513 6.573097 10.445242 3.850513 2.188281 3.330940 1.102407 4.645385 5.197548 7.623484 8.927004 9.285717 7.654749 10.058710 11.331345 8.952461 10.084810 10.842858 11.468238 12.337997 12.557626 13.354082 13.466873 4.890336 4.093628 2.485276 2.562472 4.113961 3.663995 1.810237 0.000000 4.600570 3.081400 4.154030 2.165871 2.790166 5.867523 2.890888 2.709056 4.287619 4.165205 1.123934 2.162141 4.123718 4.973853 4.814089 4.992231 6.347624 6.577656 6.347977 6.942692 6.487416 6.713048 7.575202 7.781876 8.534753 8.638450 3.245365 2.775587 2.556925 2.950878 5.015142 4.793860 4.686266 4.835199 0.000000 4.809148 3.267841 3.644984 2.099679 2.556493 5.812330 2.547023 3.402744 3.985230 4.568847 1.107235 2.165242 3.938726 4.758457 4.571007 4.865593 6.116311 6.409827 6.197692 6.737458 6.748118 6.208085 7.609279 7.244904 8.471987 8.322334 2.282004 2.908028 3.705859 3.729955 4.661612 4.197490 4.774025 5.503010 1.783754 0.000000 6.816807 3.259613 1.805172 3.935463 1.038073 3.709484 4.760076 4.878743 6.166036 6.254798 2.529190 2.104010 2.048781 2.531597 2.388441 3.346388 3.927808 4.561365 4.486955 4.727955 4.601393 4.635029 5.813929 5.902256 6.865359 6.916395 4.532460 5.008404 5.113916 4.732677 6.911451 6.285396 6.380344 7.048319 2.739064 2.266130 0.000000 7.428411 2.176893 5.031850 4.954768 2.708425 5.870829 6.352978 5.225196 7.221417 6.269725 4.274533 2.740003 2.167151 3.452734 4.717958 1.091095 3.914928 7.188113 2.183220 3.450883 6.044990 7.590422 8.332201 8.981988 9.618212 9.920431 6.483789 6.948285 5.863828 4.398508 8.259409 6.983097 5.970893 6.803640 4.808223 4.742514 3.706054 0.000000 11.216038 6.418066 3.891649 8.331096 4.615796 2.691039 9.329801 9.026706 10.652853 10.391652 7.004800 5.931327 3.452066 2.172239 2.728186 3.919003 1.095493 3.788672 3.428214 2.169724 2.708771 4.471606 4.658964 5.716632 5.870288 6.334910 9.059530 9.611483 9.289017 8.501061 11.460999 10.603465 10.339728 11.045768 7.109850 6.849263 4.615168 5.009936 0.000000 9.915920 4.675977 6.181056 7.443297 4.641036 6.229333 8.809705 7.712687 9.689805 8.722091 6.659871 5.125481 3.440596 3.933132 5.432138 2.162970 3.428395 7.600272 1.095612 2.181286 6.077762 8.153975 8.608528 9.532625 9.927722 10.355584 8.842852 9.396981 8.308139 6.834280 10.718893 9.380657 8.354500 9.190775 7.107758 6.983725 5.451519 2.506207 4.337219 0.000000 11.574816 6.351263 5.757051 8.835004 5.353988 5.029712 10.056711 9.325247 11.168874 10.525970 7.743709 6.348963 3.945216 3.456278 4.708373 3.448142 2.173978 6.257338 2.187065 1.094523 4.750774 6.898279 7.097215 8.168349 8.342520 8.832991 9.913451 10.517854 9.770307 8.577722 12.108896 10.950855 10.282045 11.082982 8.034477 7.815816 5.796695 4.358112 2.501569 2.522221 0.000000 11.037445 7.122813 4.063945 8.398445 5.268634 2.130721 9.207856 8.831919 10.682325 10.361869 6.964270 6.396623 4.820133 3.783804 3.154113 5.772426 4.066824 2.778719 5.917901 5.184258 1.106278 4.169900 2.727722 5.146897 4.080564 5.128367 9.144968 9.038372 8.620243 8.472102 11.360007 11.022113 10.708554 10.841402 6.463320 6.956998 4.978293 6.635008 3.807192 6.874759 5.730472 0.000000 12.078327 7.716784 4.448011 9.290298 5.782533 2.147066 10.164164 9.847844 11.617339 11.343526 7.848664 7.066663 4.978448 3.660682 3.303656 5.748016 3.342991 2.803629 5.514181 4.431105 1.104470 4.098679 2.844658 5.071562 4.138457 5.106178 9.983569 10.154044 9.806834 9.410701 12.336294 11.809760 11.538707 11.894147 7.566734 7.739536 5.549928 6.762862 2.666480 6.423908 4.705746 1.798012 0.000000 10.590886 6.071122 3.784099 7.841392 4.358712 2.124872 8.851342 8.269357 10.246731 9.754138 6.449278 5.536055 3.525031 2.477887 2.577725 4.234119 2.472060 3.418480 4.191957 3.441933 1.096274 4.619300 3.916563 5.853269 5.325901 6.163895 8.798657 8.886186 8.260567 7.749236 11.042358 10.431147 9.939937 10.252450 6.181568 6.522388 4.347769 5.171791 2.440443 5.123793 4.015787 1.779111 1.792618 0.000000 10.251886 7.180199 2.252106 7.536220 4.850133 2.743078 7.864960 8.666297 9.314139 9.987349 6.203714 6.075103 4.882212 3.937870 2.673467 6.162834 4.607898 2.186030 6.594780 5.928040 4.202720 1.090197 3.439856 2.164267 3.911300 3.438916 7.246622 7.931739 8.756535 8.673437 9.767131 9.441852 10.128856 10.847570 6.210215 5.470057 3.984255 6.970555 4.345013 7.659092 6.607242 4.696375 4.594610 4.802315 0.000000 12.395178 8.818790 4.751876 9.754694 6.713421 2.726811 10.346968 10.374992 11.873245 11.893756 8.294941 7.931833 6.355260 5.122861 4.096746 7.433831 5.300437 2.195878 7.515965 6.567033 2.468517 3.448576 1.092459 3.905261 2.156297 3.428045 10.115355 10.118711 10.136007 10.157176 12.424664 12.232467 12.257962 12.459327 7.806177 8.049145 6.171901 8.363357 4.688015 8.511616 6.978049 2.110492 2.373402 3.536319 4.362529 0.000000 11.973649 9.522066 4.577924 9.474494 7.218202 4.661428 9.516932 10.652053 10.941691 11.924308 8.221882 8.353779 7.346696 6.360572 5.026653 8.635904 6.893543 3.442158 9.016017 8.232244 5.917840 2.161796 3.908861 1.095649 3.428431 2.180242 8.798747 9.435896 10.627722 10.806913 11.197603 11.149243 12.144484 12.801127 8.120197 7.383341 6.275936 9.440263 6.412017 10.072174 8.785690 6.176217 6.067202 6.768955 2.474766 5.000897 0.000000 13.823650 10.791027 6.186471 11.292936 8.563605 4.648017 11.623882 12.056546 13.159570 13.533438 9.870694 9.766231 8.384730 7.146114 5.897582 9.572581 7.371979 3.447624 9.703212 8.701393 4.844091 3.916938 2.168065 3.430401 1.095708 2.178089 11.251639 11.306932 11.762846 12.005621 13.547831 13.565675 13.943002 14.164948 9.371743 9.429468 7.829791 10.496484 6.651952 10.728288 9.069519 4.532284 4.629303 5.936745 5.006967 2.462350 4.342907 0.000000 13.666341 11.123641 6.153269 11.205181 8.803031 5.395235 11.292055 12.209873 12.777821 13.579686 9.872742 9.976751 8.818837 7.664870 6.282072 10.104298 8.041632 3.952403 10.362640 9.421848 6.191434 3.449701 3.447214 2.185822 2.181797 1.094977 10.711053 11.033930 12.009297 12.321297 13.027624 13.120384 13.927422 14.349676 9.535516 9.183909 7.905603 10.983675 7.372174 11.424903 9.862104 6.144392 6.115256 7.239490 4.340997 4.329545 2.520387 2.518958 0.000000 C20H23N3O3 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 0 330.2322999999998 AuxInfo=1/0/N:21,26,24,25,20,19,22,23,17,16,7,8,9,10,11,18,14,13,12,15,5,6,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:49OO1O1NNNCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s5s11;s5;s13;s3s6s14;s13;s14;s6;s16;s17s19;s6;s18;s18;s22;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s16;s17;s19;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2995710 0.0865183 0.0705646 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= 20503 NPrTT= 104811 LenC2= 16023 LenP2D= 48632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.78D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 288 288 288 288 288 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1163.88960987115 -1163.63955658962 0.250053281532 -1164.14370120997 -0.504144620347 -1164.16757586812 -0.023874658151 -1164.32330946650 -0.155733598387 -1164.33780272597 -0.014493259469 -1164.34045005446 -0.002647328488 -1164.34101274196 -0.000562687499 -1164.34109727148 -0.000084529522 -1164.34110396004 -0.000006688560 -1164.34117687785 -0.000072917811 -1164.34118761286 -0.000010735005 -1164.34118543479 0.000002178068 -1164.34118802774 -0.000002592953 -1164.34118810138 -0.000000073638 -1164.34118810685 -0.000000005466 -1164.34118810705 -0.000000000200 -1164.34118810705 -0.000000000003 -1164.34118810713 -0.000000000085 -1164.34118811 19 1.158630057115e+03 -7.089809070551e+03 2.578681335298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 939523296 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= 640000000 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= 1.99D-14 1.00D-09 XBig12= 7.23D+02 1.70D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 2.24D+02 2.72D+00. 147 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 5.45D-01 5.66D-02. 147 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 2.55D-04 8.88D-04. 100 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 4.09D-08 1.50D-05. 10 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 4.34D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.80D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 701 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.562 38.768 289.700 -10.712 9.758 167.012 576.555 70.697 528.670 -31.591 30.598 308.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6987.500S Tue May 9 06:11:53 2017 -18.76049 -18.74929 -18.74418 -14.06297 -14.03646 -13.99340 -10.02623 -10.01032 -9.97153 -9.96195 -9.94767 -9.93751 -9.93693 -9.93253 -9.92802 -9.92673 -9.92189 -9.91984 -9.91763 -9.91586 -9.91472 -9.91215 -9.91067 -9.90998 -9.90907 -9.90739 -0.97153 -0.95641 -0.92260 -0.88243 -0.86541 -0.83942 -0.78897 -0.77802 -0.71241 -0.70173 -0.69036 -0.68881 -0.68305 -0.66718 -0.65729 -0.60968 -0.59570 -0.57947 -0.57797 -0.56097 -0.55077 -0.52404 -0.52000 -0.49758 -0.49044 -0.47536 -0.46956 -0.44750 -0.44055 -0.44003 -0.43321 -0.42562 -0.42036 -0.41289 -0.41188 -0.41022 -0.40293 -0.40083 -0.39013 -0.38504 -0.38335 -0.37615 -0.37383 -0.36668 -0.36175 -0.35203 -0.34988 -0.34527 -0.34020 -0.33532 -0.33002 -0.32636 -0.32216 -0.32064 -0.31017 -0.30704 -0.29925 -0.27775 -0.26973 -0.24953 -0.24556 -0.23542 -0.22652 -0.21091 -0.20896 -0.20105 -0.19224 -0.16601 -0.09745 -0.05872 -0.04402 -0.04087 -0.01608 -0.00713 0.05637 0.05990 0.07294 0.07713 0.08455 0.09103 0.09556 0.09818 0.10120 0.10917 0.11291 0.12055 0.12141 0.12462 0.12916 0.13308 0.13738 0.13972 0.14096 0.14770 0.15137 0.15658 0.15943 0.16077 0.16271 0.16972 0.17255 0.17314 0.18131 0.18649 0.19110 0.19477 0.20155 0.20662 0.21196 0.21416 0.21727 0.22264 0.22520 0.22677 0.22981 0.24094 0.24538 0.25495 0.26033 0.26359 0.27013 0.27021 0.27730 0.27909 0.28517 0.28902 0.29572 0.30180 0.30959 0.31713 0.32472 0.32539 0.32707 0.32947 0.33245 0.33726 0.34412 0.34879 0.35192 0.35438 0.35913 0.36647 0.36868 0.36935 0.37540 0.37931 0.38159 0.38371 0.38606 0.39178 0.39747 0.39819 0.40002 0.40518 0.40727 0.41325 0.42502 0.42525 0.43351 0.44285 0.44600 0.45261 0.45428 0.46178 0.46541 0.47020 0.47550 0.47813 0.48626 0.50437 0.51461 0.52545 0.53830 0.55484 0.56249 0.57001 0.58879 0.59150 0.59771 0.60654 0.61161 0.61591 0.62612 0.63892 0.65549 0.66272 0.66655 0.67491 0.69963 0.71241 0.71516 0.72416 0.74483 0.75055 0.77279 0.81446 0.81959 0.83858 0.85313 0.85803 0.87080 0.88607 0.90058 0.90373 0.90850 0.91651 0.92405 0.93195 0.94299 0.94450 0.95945 0.96101 0.96387 0.97380 0.98469 0.99741 1.00814 1.01526 1.02729 1.03338 1.03680 1.05828 1.06502 1.06905 1.08202 1.09299 1.09577 1.11665 1.12490 1.13198 1.14351 1.14857 1.15589 1.17687 1.18640 1.20206 1.22299 1.23764 1.24825 1.26220 1.27197 1.31354 1.33178 1.35062 1.37658 1.42920 1.48275 1.48655 1.49319 1.52558 1.54468 1.68702 1.70410 1.71694 22.27263 22.32566 22.42896 22.49521 22.50861 22.53729 22.54584 22.55067 22.56124 22.57203 22.58451 22.59392 22.62840 22.63540 22.66130 22.66173 22.67449 22.69602 22.76570 22.77015 31.51380 31.52622 31.53944 41.53198 41.54273 41.55229 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.249072 -0.250556 -0.318021 -0.078860 -0.472906 -0.228272 -0.349632 -0.344846 -0.315249 -0.328525 -0.484664 0.205678 0.291537 0.046332 0.162280 -0.347526 -0.305976 0.450948 -0.221828 -0.270724 -0.684031 -0.319837 -0.365882 -0.231787 -0.237766 -0.248098 0.209735 0.189518 0.178876 0.265095 0.211520 0.195145 0.200655 0.211935 0.216689 0.231584 0.378920 0.314206 0.255197 0.234354 0.234933 0.244761 0.240425 0.279074 0.278721 0.240510 0.228095 0.225799 0.231536 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N C C C C C C C C C C C C C C C C C C C C -0.249072 -0.250556 -0.318021 -0.078860 -0.093985 -0.228272 0.049621 0.099125 0.091416 0.084065 -0.036391 0.205678 0.291537 0.046332 0.162280 -0.033320 -0.050779 0.450948 0.012526 -0.035791 0.080229 -0.041116 -0.125373 -0.003692 -0.011967 -0.016562 0.00000 -2.42357523e+00 3.06589168e-01 4.04031276e-01 3.46562031e+02 3.87678781e+01 2.89699657e+02 -1.07119433e+01 9.75755396e+00 1.67012490e+02 -14.1403 -6.9724 -3.8241 -0.0008 -0.0007 -0.0003 5.7996 15.4858 27.8078 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 -7.0578 14.1108 27.7306 31.8700 40.9174 60.2360 77.3762 93.7864 115.5396 121.4401 145.8471 166.9646 181.6499 203.2459 228.0297 241.3222 251.9428 276.5371 282.9393 300.3994 327.7855 329.1356 365.4460 383.8087 395.9666 401.9694 408.6719 416.8723 440.1901 469.1952 474.7210 515.5280 524.2445 564.9392 572.6489 591.8822 613.8655 621.9621 630.9651 688.4515 688.6584 696.4173 724.6037 764.3779 765.0118 769.4379 782.2997 800.7137 812.4608 826.6662 841.9068 846.7785 877.2990 894.8368 898.8849 903.4166 932.1909 966.2300 969.7093 977.4837 984.5359 989.6508 1003.3181 1009.6074 1013.0475 1029.8424 1032.1602 1046.2967 1053.6320 1084.2997 1090.4646 1096.8597 1104.7175 1114.4925 1116.6914 1134.7816 1150.4850 1175.3604 1175.6544 1187.3250 1190.7205 1193.2716 1204.8758 1229.0393 1236.2896 1252.1558 1266.9795 1280.4905 1295.3554 1305.1231 1316.0933 1330.0925 1339.4578 1340.7784 1365.0219 1370.2915 1372.7048 1383.3127 1384.1638 1430.1228 1438.5247 1440.7112 1443.9602 1447.0992 1447.5163 1450.7132 1454.0942 1465.2631 1480.5846 1487.2662 1497.5749 1504.1520 1551.7025 1583.1941 1588.8700 1611.9839 1616.3390 1636.4622 2813.4205 2853.2955 2864.8791 2955.4006 2966.1417 2980.8585 3015.2897 3021.9059 3060.4767 3077.1839 3077.9671 3085.9182 3130.3815 3133.3084 3140.5465 3143.5665 3151.6140 3161.9357 3165.8835 3177.2443 3194.7305 3202.6551 3259.7424 3.7716 4.3410 5.7780 5.1351 4.1095 5.0780 4.3926 5.7123 4.3246 6.4165 3.6581 4.0603 5.3126 3.2915 3.4111 2.6553 2.6869 1.8224 4.1957 2.3826 4.1971 3.8246 3.1611 6.8409 2.0904 3.2191 3.7541 3.5061 5.4914 2.8764 4.3895 3.2280 3.4340 4.1656 2.7966 5.1091 6.2892 2.8102 5.4553 3.9630 2.2296 5.0372 5.1024 3.1623 1.8275 2.5965 2.0510 4.1313 3.8783 1.2799 2.0054 2.7621 1.3008 1.6214 1.9154 1.4461 4.8676 1.3758 1.3580 2.2050 5.1842 1.3446 1.3211 4.2190 2.6183 2.1719 2.2814 2.0840 2.0322 3.5238 2.0139 1.9530 2.1684 1.9994 1.3073 2.5722 2.5556 1.1341 1.0992 2.1598 2.2182 1.1002 1.1518 1.2188 2.7221 1.9310 1.3240 1.3813 1.4296 1.7687 2.3908 1.3773 1.5234 1.3307 1.6020 1.4823 2.7252 4.8620 1.8921 2.4521 2.5830 1.1143 1.0845 2.2475 1.2672 1.0950 1.1040 1.1096 1.2285 1.7533 1.4810 1.7205 3.9171 4.6458 6.1723 5.9992 6.2755 3.2791 1.0698 1.0706 1.0688 1.0662 1.0663 1.0401 1.0858 1.0894 1.1003 1.0894 1.0970 1.0977 1.0853 1.0860 1.0906 1.0915 1.0955 1.0962 1.0986 1.0955 1.0952 1.0944 1.0805 0.0001 0.0005 0.0026 0.0031 0.0041 0.0109 0.0155 0.0296 0.0340 0.0558 0.0458 0.0667 0.1033 0.0801 0.1045 0.0911 0.1005 0.0821 0.1979 0.1267 0.2657 0.2441 0.2487 0.5937 0.1931 0.3065 0.3694 0.3590 0.6269 0.3731 0.5828 0.5055 0.5561 0.7833 0.5403 1.0545 1.3963 0.6405 1.2796 1.1067 0.6230 1.4394 1.5784 1.0886 0.6302 0.9057 0.7396 1.5606 1.5083 0.5153 0.8375 1.1669 0.5899 0.7649 0.9119 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32.0972 4.0750 49.8359 0.0650 8.2810 0.9598 0.3797 0.2117 2.7006 51.8310 27.7675 12.4495 47.9973 23.0985 25.7634 38.8992 1.1056 108.6376 3.1179 52.9258 2.9873 8.5919 150.8641 2.4499 11.5251 63.2402 58.4976 6.3322 1.3563 21.0299 34.4996 3.4443 48.0926 26.3343 86.9068 63.6207 517.7616 4.8327 114.9079 60.2581 1.1950 11.1446 35.3022 0.1221 12.0446 5.4923 122.7526 5.3862 1.5999 7.6959 20.4028 13.6275 8.7263 8.7798 60.6400 160.2764 266.2127 377.4705 32.5090 383.8943 6.6551 32.6463 73.9662 25.0547 81.6048 46.7039 148.0137 55.1496 78.1958 46.4305 15.8155 52.5505 20.2426 9.8599 40.9176 41.7197 2.0133 0.5008 16.9488 19.4306 5.1022 37.5643 21.3526 13.0622 9.3935 1.0901 321.0260 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.03 0.04 -0.01 0.00 -0.02 -0.02 0.02 -0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.02 -0.01 0.03 -0.01 -0.03 -0.02 0.02 -0.03 -0.01 0.01 -0.03 -0.03 0.04 -0.03 -0.03 0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.02 -0.01 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