Gaussian 09 GINC-KIMIK2026 CBGUSER 000054705 EM64L-G09RevD.01 20-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 356.24969999999973 0 1 AuxInfo=1/0/N:18,14,13,28,22,26,27,19,20,24,25,16,17,12,8,23,11,9,15,21,10,7,6,4,5,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:50O1O1O1NNNNC3C3C3C3CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s1s5s9;s5;s7;s4;s8;s2s6s12;s11;s11;s12;s16;s17;s3s7;s19s20;s21;s23;s23;s24;s25;s26s27;s6;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s7;s19;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20451.inp" -scrdir="/scratch/" chk=000054705.chk nprocshared=4 mem=7GB #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 000054705 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 10 15 21 5 8 13 10 11 9 15 29 12 21 42 9 14 10 16 17 15 18 30 31 32 33 34 35 36 19 37 20 38 39 40 41 22 43 22 44 23 45 24 25 26 46 27 47 28 48 28 49 50 1.2201 1.2297 1.2283 1.4083 1.3956 1.4597 1.4006 1.4172 1.3515 1.3968 1.0165 1.4394 1.3889 1.0149 1.3387 1.4916 1.4861 1.3984 1.3985 1.5245 1.5204 1.0965 1.0926 1.0951 1.0963 1.0949 1.094 1.0946 1.3949 1.0851 1.3949 1.0862 1.0952 1.096 1.0951 1.3949 1.0861 1.3948 1.0861 1.4856 1.086 1.3795 1.3795 1.3948 1.0859 1.3949 1.0851 1.3949 1.0861 1.3949 1.0861 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 10 9 9 15 12 12 21 4 4 9 6 6 8 1 1 5 5 5 16 7 7 7 15 15 18 4 4 4 31 31 32 8 8 8 34 34 35 2 2 6 11 11 19 11 11 20 12 12 12 39 39 40 16 16 22 17 17 22 3 3 7 19 19 20 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 8 13 13 10 11 11 15 29 29 21 42 42 9 14 14 8 10 10 5 9 9 16 17 17 15 18 30 18 30 30 31 32 33 32 33 33 34 35 36 35 36 36 6 12 12 19 37 37 20 38 38 39 40 41 40 41 41 22 43 43 22 44 44 7 23 23 20 45 45 24 25 25 26 46 46 27 47 47 28 48 48 28 49 49 27 50 50 107.3469 118.3859 120.8264 108.2787 123.3451 126.5813 124.1247 116.8118 117.5433 122.6102 116.8998 120.0806 111.3994 121.2126 127.3471 130.2179 123.1707 106.6114 130.5134 123.215 106.1186 120.2445 120.2618 119.4937 108.3114 111.0733 108.091 110.9704 109.2887 109.0448 113.6641 110.0443 110.311 107.4108 106.898 108.3152 110.2141 112.3292 110.72 107.4589 108.4269 107.541 124.8392 122.7977 112.3306 120.2539 122.0011 117.7218 120.2524 122.0767 117.6286 110.9123 111.2919 110.9626 107.7089 108.294 107.5222 120.0015 120.035 119.9624 120.0031 120.0268 119.968 124.6975 119.2401 116.0525 119.9953 120.0045 120.0001 118.9302 118.8262 122.2436 118.879 121.9863 119.1338 118.874 123.3118 117.7834 120.0072 120.0122 119.9805 120.0074 120.0291 119.962 119.9887 120.0063 120.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 13 5 5 13 13 5 5 5 8 8 8 4 4 11 11 4 4 10 10 15 15 29 29 9 9 29 29 21 21 21 42 42 42 12 12 42 42 4 4 14 14 4 4 4 9 9 9 6 6 8 8 5 5 17 17 5 5 16 16 7 7 18 18 30 30 7 7 7 15 15 15 30 30 30 11 11 37 37 11 11 38 38 16 16 43 43 17 17 44 44 3 3 7 7 21 21 25 25 21 21 24 24 23 23 46 46 23 23 47 47 24 24 48 48 25 25 49 49 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 5 5 5 5 8 8 8 8 13 13 13 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 12 12 12 12 12 12 21 21 21 21 9 9 9 9 14 14 14 14 14 14 10 10 10 10 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 11 10 11 9 14 9 14 31 32 33 31 32 33 1 9 1 9 16 17 16 17 8 10 8 10 2 12 2 12 15 18 30 15 18 30 3 23 3 23 6 10 6 10 34 35 36 34 35 36 1 5 1 5 19 37 19 37 20 38 20 38 2 6 2 6 2 6 39 40 41 39 40 41 39 40 41 22 43 22 43 22 44 22 44 20 45 20 45 19 45 19 45 24 25 24 25 26 46 26 46 27 47 27 47 28 48 28 48 28 49 28 49 27 50 27 50 26 50 26 50 5.1179 -160.4998 -136.0533 58.3291 -3.9444 178.2178 136.0875 -41.7503 -34.9078 -155.4144 85.1315 -170.7258 68.7676 -50.6864 -179.8619 -4.3423 -14.8372 160.6825 -167.0881 12.9495 29.9925 -149.9699 149.9935 -29.9188 -15.5601 164.5276 2.0298 -179.9994 167.4863 -14.5429 -87.6048 150.2874 30.6994 85.0461 -37.0617 -156.6497 0.0019 -178.8422 -172.4229 8.733 -178.7112 1.2122 -1.0375 178.8859 -56.1088 -175.9014 63.8526 126.4238 6.6312 -113.6149 -2.167 -178.0963 177.9029 1.9736 -179.973 1.8159 -0.0103 -178.2214 179.973 2.3936 0.0103 -177.5691 -34.055 147.9263 88.1157 -89.903 -151.5947 30.3866 -58.5309 61.3634 -178.9443 -179.0795 -59.1852 60.5071 60.4862 -179.6195 -59.9272 0.0029 -179.6175 178.2892 -1.3312 -0.0029 -179.475 177.6821 -1.79 0.0045 179.9596 179.6252 -0.4197 -0.0045 -179.9596 179.4679 -0.4872 28.1653 -151.9159 -152.9239 26.995 179.9133 0.2543 -0.0026 -179.6616 -179.9156 2.1481 0.0004 -177.9359 0.0012 -179.9383 179.6701 -0.2694 0.0031 -179.5423 178.0538 -1.4916 0.0023 179.903 179.9418 -0.1574 -0.0044 -179.9052 179.5413 -0.3595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 300 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 17323 LenP2D= 52284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 8.20D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00260 0.00373 0.00461 0.00696 0.00784 0.01029 0.01158 0.01407 0.01500 0.01561 0.01736 0.01831 0.01917 0.01930 0.02020 0.02076 0.02110 0.02144 0.02154 0.02155 0.02156 0.02157 0.02157 0.02158 0.02160 0.02165 0.02171 0.02206 0.02246 0.02275 0.02296 0.02334 0.02769 0.02838 0.03286 0.03628 0.04512 0.04589 0.05220 0.05367 0.05641 0.05810 0.07048 0.07331 0.07432 0.07500 0.07742 0.14743 0.15200 0.15450 0.15580 0.15817 0.15957 0.15989 0.15995 0.15997 0.15999 0.16001 0.16003 0.16007 0.16011 0.16025 0.16030 0.16080 0.16191 0.16226 0.16357 0.16550 0.17407 0.18618 0.19296 0.19449 0.21369 0.21917 0.22000 0.22021 0.22095 0.23021 0.23255 0.23505 0.23901 0.24281 0.24591 0.24737 0.25221 0.25780 0.26036 0.28715 0.29169 0.30113 0.30326 0.31875 0.32663 0.33576 0.33995 0.34073 0.34128 0.34203 0.34239 0.34293 0.34378 0.34473 0.34577 0.34828 0.35188 0.35263 0.35267 0.35268 0.35282 0.35285 0.35312 0.35332 0.35356 0.35479 0.36204 0.36954 0.37650 0.39392 0.41860 0.42201 0.42390 0.42796 0.43208 0.43693 0.44161 0.44414 0.45341 0.45997 0.46313 0.46476 0.46490 0.46501 0.47063 0.47228 0.48193 0.48805 0.50318 0.55473 0.55552 0.62225 0.72567 0.85911 0.93418 RFO step: Lambda=-9.74184531D-09. 1 2 3 0.00140575 0.00000257 0.00000000 0.00000244 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.39341 2.39674 2.42061 2.70999 2.67729 2.80972 2.71620 2.69556 2.66468 2.61949 1.96215 2.79980 2.61244 1.93012 2.62026 2.83347 2.77479 2.68183 2.68304 2.95105 2.89838 2.09155 2.07955 2.08012 2.09300 2.08566 2.08349 2.08678 2.66525 2.06385 2.66644 2.06924 2.08644 2.08674 2.08258 2.67370 2.07028 2.67216 2.07084 2.83859 2.06976 2.68088 2.68404 2.66417 2.06885 2.66789 2.07289 2.67426 2.06978 2.67315 2.06999 2.07039 1.86427 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0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00022 -0.00001 -0.00024 0.00007 0.00037 0.00021 0.00051 -0.00020 -0.00022 -0.00016 -0.00030 -0.00032 -0.00027 0.00001 -0.00008 0.00025 0.00016 0.00015 0.00015 -0.00010 -0.00010 -0.00035 -0.00013 -0.00060 -0.00037 -0.00041 -0.00041 -0.00018 -0.00017 -0.00006 -0.00005 -0.00006 -0.00012 -0.00011 -0.00012 0.00013 0.00018 0.00019 0.00024 0.00008 -0.00012 -0.00024 -0.00045 -0.00505 -0.00525 -0.00543 -0.00469 -0.00489 -0.00507 -0.00016 -0.00007 0.00003 0.00012 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00003 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00034 -0.00038 -0.00039 -0.00034 -0.00038 -0.00039 -0.00033 -0.00037 -0.00038 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00039 0.00045 0.00034 0.00040 0.00002 0.00002 -0.00004 -0.00004 -0.00005 -0.00001 0.00001 0.00005 0.00004 0.00002 0.00004 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 2.39341 2.39672 2.42061 2.70994 2.67731 2.80973 2.71618 2.69553 2.66469 2.61950 1.96217 2.79980 2.61246 1.93012 2.62026 2.83349 2.77484 2.68184 2.68305 2.95106 2.89836 2.09155 2.07955 2.08011 2.09301 2.08572 2.08336 2.08683 2.66525 2.06386 2.66645 2.06924 2.08643 2.08675 2.08258 2.67370 2.07028 2.67216 2.07084 2.83858 2.06976 2.68088 2.68405 2.66417 2.06885 2.66789 2.07289 2.67427 2.06978 2.67315 2.06999 2.07039 1.86430 2.01093 2.08547 1.91828 2.10288 2.20568 2.18428 2.05961 2.03493 2.12594 2.05400 2.10129 1.90900 2.10245 2.27141 2.26578 2.10330 1.91365 2.19339 2.27010 1.81869 2.07725 2.10825 2.09757 1.93940 1.92802 1.84970 1.93508 1.87761 1.93170 1.91575 1.89098 1.94411 1.89765 1.90604 1.90872 1.94312 1.90866 1.94732 1.89221 1.91818 1.85129 2.17419 2.13711 1.97186 2.08343 2.08515 2.11434 2.08894 2.08813 2.10541 1.92690 1.93701 1.91897 1.91790 1.89862 1.86305 2.10915 2.07947 2.09455 2.10312 2.08364 2.09627 2.10763 2.12435 2.05117 2.08387 2.09994 2.09935 2.04885 2.15115 2.08306 2.10049 2.06207 2.12060 2.09828 2.10916 2.07496 2.09614 2.09211 2.09494 2.09630 2.09192 2.09490 2.09191 2.09684 2.09439 -0.04042 -2.84943 -2.40179 1.07238 0.03032 -3.13613 2.35197 -0.81449 -1.01833 -3.08816 1.09485 3.00772 0.93789 -1.16228 -3.06336 0.03391 -0.27874 2.81853 -2.78071 0.37695 0.75204 -2.37348 0.78231 -2.39496 -2.46321 0.64270 -0.06082 3.07325 -3.09981 0.03427 -1.46302 2.66481 0.57163 1.61169 -0.54368 -2.63685 0.10142 -3.05026 -2.97150 0.16001 3.09949 -0.00946 -0.01406 -3.12301 -0.43894 -2.52951 1.71114 2.67197 0.58140 -1.46114 -0.03300 -3.12754 3.07950 -0.01505 -3.13152 -0.01429 -0.00589 3.11134 -3.13638 0.04514 0.02147 -3.08020 -1.92369 1.22523 0.22762 -2.90663 2.34203 -0.79222 -0.98476 1.14625 -3.07970 3.14057 -1.01160 1.04563 1.05837 -3.09381 -1.03658 -0.01390 3.13387 -3.13071 0.01706 -0.01748 -3.14083 3.08379 -0.03956 0.01791 -3.13246 -3.12991 0.00290 -0.00204 -3.13486 3.12118 -0.01164 0.32009 -2.80439 -2.81132 0.34738 3.13890 -0.00934 -0.01911 3.11584 -3.14134 0.04335 0.01768 -3.08081 0.00609 -3.13725 -3.12863 0.01121 -0.00325 -3.13258 3.09608 -0.03326 0.00850 3.13965 -3.13133 -0.00019 -0.00991 -3.14107 3.11940 -0.01176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.011668 0.001406 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.376854e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 10 15 21 5 8 13 10 11 9 15 29 12 21 42 9 14 10 16 17 15 18 30 31 32 33 34 35 36 19 37 20 38 39 40 41 22 43 22 44 23 45 24 25 26 46 27 47 28 48 28 49 50 1.2665 1.2683 1.2809 1.4341 1.4168 1.4868 1.4374 1.4264 1.4101 1.3862 1.0383 1.4816 1.3824 1.0214 1.3866 1.4994 1.4684 1.4192 1.4198 1.5616 1.5338 1.1068 1.1005 1.1008 1.1076 1.1037 1.1025 1.1043 1.4104 1.0921 1.411 1.095 1.1041 1.1043 1.1021 1.4149 1.0955 1.414 1.0958 1.5021 1.0953 1.4187 1.4203 1.4098 1.0948 1.4118 1.0969 1.4152 1.0953 1.4146 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 10 9 9 15 12 12 21 4 4 9 6 6 8 1 1 5 5 5 16 7 7 7 15 15 18 4 4 4 31 31 32 8 8 8 34 34 35 2 2 6 11 11 19 11 11 20 12 12 12 39 39 40 16 16 22 17 17 22 3 3 7 19 19 20 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 8 13 13 10 11 11 15 29 29 21 42 42 9 14 14 8 10 10 5 9 9 16 17 17 15 18 30 18 30 30 31 32 33 32 33 33 34 35 36 35 36 36 6 12 12 19 37 37 20 38 38 39 40 41 40 41 41 22 43 43 22 44 44 7 23 23 20 45 45 24 25 25 26 46 46 27 47 47 28 48 48 28 49 49 27 50 50 106.8148 115.2107 119.4937 109.9102 120.4846 126.3727 125.1466 118.0084 116.5963 121.8077 117.6841 120.3965 109.3782 120.4768 130.1257 129.8062 120.5214 109.6464 125.6729 130.0681 104.2014 119.0176 120.7933 120.1827 111.1189 110.4675 105.9797 110.8728 107.5791 110.678 109.7611 108.3504 111.3889 108.7255 109.2081 109.3612 111.3472 109.3503 111.5617 108.4036 109.9185 106.0724 124.5721 122.4476 112.9788 119.3713 119.471 121.1426 119.6873 119.6423 120.6304 110.4027 110.9817 109.9489 109.8894 108.7814 106.7461 120.8452 119.145 120.0088 120.5002 119.384 120.1076 120.7573 121.7162 117.5239 119.397 120.3173 120.2837 117.389 123.2539 119.35 120.3499 118.1471 121.5019 120.2227 120.848 118.8843 120.0998 119.8687 120.0314 120.1097 119.8576 120.029 119.8574 120.1402 119.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 13 5 5 13 13 5 5 5 8 8 8 4 4 11 11 4 4 10 10 15 15 29 29 9 9 29 29 21 21 21 42 42 42 12 12 42 42 4 4 14 14 4 4 4 9 9 9 6 6 8 8 5 5 17 17 5 5 16 16 7 7 18 18 30 30 7 7 7 15 15 15 30 30 30 11 11 37 37 11 11 38 38 16 16 43 43 17 17 44 44 3 3 7 7 21 21 25 25 21 21 24 24 23 23 46 46 23 23 47 47 24 24 48 48 25 25 49 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 5 5 5 5 8 8 8 8 13 13 13 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 12 12 12 12 12 12 21 21 21 21 9 9 9 9 14 14 14 14 14 14 10 10 10 10 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 11 10 11 9 14 9 14 31 32 33 31 32 33 1 9 1 9 16 17 16 17 8 10 8 10 2 12 2 12 15 18 30 15 18 30 3 23 3 23 6 10 6 10 34 35 36 34 35 36 1 5 1 5 19 37 19 37 20 38 20 38 2 6 2 6 2 6 39 40 41 39 40 41 39 40 41 22 43 22 43 22 44 22 44 20 45 20 45 19 45 19 45 24 25 24 25 26 46 26 46 27 47 27 47 28 48 28 48 28 49 28 49 27 50 27 50 26 50 26 -2.3167 -163.2482 -137.6116 61.4569 1.7335 -179.7083 134.7457 -46.6961 -58.3348 -176.9263 62.7399 172.3468 53.7553 -66.5785 -175.5182 1.9474 -15.9846 161.481 -159.3316 21.5889 43.0947 -135.9848 44.8433 -137.214 -141.0974 36.8452 -3.4613 176.1076 -177.5959 1.973 -83.8212 152.6849 32.755 92.3498 -31.1441 -151.074 5.8036 -174.7771 -170.2653 9.154 177.5831 -0.5351 -0.7917 -178.9099 -24.86 -144.6295 98.3521 153.361 33.5915 -83.4268 -1.8815 -179.1911 176.4405 -0.8691 -179.421 -0.8172 -0.3358 178.268 -179.7018 2.5845 1.2295 -176.4843 -110.2216 70.1991 13.0401 -166.5392 134.1873 -45.392 -56.4026 65.6971 -176.4317 179.9611 -57.9391 59.9321 60.6591 -177.2411 -59.3699 -0.7983 179.557 -179.3781 0.9772 -1.002 -179.957 176.6888 -2.2662 1.0266 -179.4762 -179.3318 0.1654 -0.1162 -179.6136 178.8312 -0.6662 18.3176 -160.7056 -161.0958 19.881 179.8445 -0.5361 -1.0926 178.5268 -179.9829 2.4844 1.0122 -176.5205 0.3469 -179.7525 -179.2595 0.641 -0.1872 -179.4848 177.3936 -1.9039 0.488 179.8901 -179.4124 -0.0103 -0.567 -179.97 178.7293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.24969999999973 AuxInfo=1/0/N:18,14,13,28,22,26,27,19,20,24,25,16,17,12,8,23,11,9,15,21,10,7,6,4,5,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:50O1O1O1NNNNC3C3C3C3CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s1s5s9;s5;s7;s4;s8;s2s6s12;s11;s11;s12;s16;s17;s3s7;s19s20;s21;s23;s23;s24;s25;s26s27;s6;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s7;s19;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352709 0.000000 6.093823 3.986737 0.000000 3.474485 4.787983 6.919078 0.000000 2.381278 4.187559 7.067776 1.408291 0.000000 2.896334 2.329380 4.055336 3.582788 3.601063 0.000000 5.022427 2.753170 2.319507 6.922301 6.671353 3.579987 0.000000 3.426738 4.124957 5.774846 1.395638 2.259009 2.440316 5.870719 0.000000 2.384092 2.859863 5.070282 2.259080 2.307785 1.351469 4.757176 1.338735 0.000000 1.220128 2.851397 6.007484 2.276414 1.400551 2.496577 5.355111 2.266796 1.486141 0.000000 3.056595 5.210817 8.393858 2.487145 1.417203 4.910229 7.839284 3.595469 3.669295 2.517106 0.000000 4.299749 2.422283 2.870998 5.970003 5.798546 2.427650 1.439364 4.840521 3.724473 4.489750 7.000468 0.000000 4.653129 5.832138 7.567695 1.459716 2.463463 4.764186 7.901277 2.483242 3.507705 3.512312 3.123452 7.082177 0.000000 4.845597 5.137175 5.784942 2.516024 3.682786 3.120119 6.322988 1.491630 2.537711 3.732539 4.940591 5.278445 3.052776 0.000000 2.877191 1.229745 3.453990 4.630609 4.334652 1.396828 2.403073 3.664192 2.428097 3.013797 5.527406 1.524518 5.751998 4.426650 0.000000 3.005197 5.224701 8.779353 3.741508 2.441394 5.503477 7.963879 4.687593 4.434632 3.018305 1.398393 7.276478 4.354403 6.121344 5.805984 0.000000 4.383109 6.517350 9.493721 2.908688 2.441657 5.909088 9.068681 4.191532 4.610832 3.717222 1.398452 8.140377 3.182534 5.295390 6.707928 2.415936 0.000000 4.672831 3.235205 4.254914 6.687480 6.384504 3.230409 2.440724 5.619751 4.455577 5.048460 7.440266 1.520403 7.956715 6.124392 2.508955 7.623743 8.544458 0.000000 4.304859 6.530623 10.156031 4.901462 3.718254 6.865990 9.273025 5.963468 5.793350 4.393480 2.422149 8.600761 5.336744 7.350886 7.153531 1.394897 2.789712 8.852698 0.000000 5.358381 7.604431 10.779548 4.299523 3.718426 7.195199 10.237509 5.581967 5.929308 4.900023 2.422182 9.343003 4.432666 6.678758 7.903154 2.789709 1.394897 9.656944 2.415936 0.000000 5.847914 3.549756 1.228275 7.291295 7.207741 4.202598 1.388949 6.216090 5.288910 6.010003 8.447906 2.481082 8.066874 6.470767 3.230214 8.652439 9.647846 3.707135 9.993044 10.866331 0.000000 5.326636 7.610184 11.077313 5.125253 4.214142 7.608154 10.328690 6.336869 6.427205 5.172361 2.796939 9.547071 5.368881 7.589700 8.096245 2.416058 2.416024 9.794852 1.394905 1.394844 11.021268 0.000000 6.862843 4.523822 2.344844 8.528471 8.348314 5.589531 2.438986 7.545078 6.600448 7.155887 9.514885 3.797792 9.223306 7.851159 4.495980 9.574373 10.771459 4.813319 10.865800 11.934041 1.485595 11.976779 0.000000 7.564496 5.319003 2.811280 8.925624 8.823143 6.354934 3.651240 8.015889 7.214616 7.758148 9.986996 4.908657 9.421958 8.247154 5.380175 10.066986 11.216616 6.075160 11.348113 12.379335 2.468362 12.439160 1.379512 0.000000 7.369878 5.046387 3.530082 9.441119 9.122876 6.329410 2.819925 8.472663 7.405755 7.844006 10.211928 4.236431 10.250811 8.876067 5.102034 10.140371 11.514416 4.864075 11.377047 12.617125 2.467063 12.554719 1.379538 2.415957 0.000000 8.671322 6.445113 4.186846 10.193606 10.018374 7.681546 4.793419 9.343232 8.518159 8.956301 11.117144 6.142318 10.649679 9.615312 6.632957 11.089283 12.377795 7.184998 12.317371 13.489078 3.747166 13.461440 2.388976 1.394827 2.789705 0.000000 8.502182 6.222136 4.699818 10.647972 10.283418 7.660540 4.195015 9.738026 8.680735 9.030871 11.319735 5.619760 11.389605 10.159958 6.409516 11.156041 12.648377 6.194946 12.344129 13.707724 3.746376 13.568391 2.389028 2.789665 1.394933 2.415875 0.000000 9.095426 6.837606 4.962230 10.989484 10.692095 8.255780 5.011156 10.128481 9.176809 9.534236 11.738475 6.439985 11.571234 10.491037 7.075730 11.598758 13.049804 7.236101 12.787459 14.116844 4.244275 13.996340 2.758682 2.416064 2.416129 1.394902 1.394869 0.000000 3.881992 3.195120 3.913190 4.015786 4.318456 1.016455 3.758243 2.689511 2.024575 3.380257 5.656439 2.514727 5.120824 2.860724 2.073018 6.378265 6.517968 3.289525 7.726877 7.842593 4.254570 8.373622 5.721167 6.488713 6.501208 7.855786 7.866201 8.461843 0.000000 4.955921 3.246333 2.546347 6.000344 6.084102 2.505502 2.062576 4.729027 3.836777 4.897000 7.380346 1.096485 7.038444 4.850928 2.151929 7.836519 8.413447 2.145199 9.191009 9.687605 2.598237 10.034697 4.037116 5.032535 4.649553 6.337654 6.038121 6.762708 2.155835 0.000000 4.949203 6.399010 8.451047 2.145861 2.663887 5.591655 8.664675 3.411003 4.278909 3.931389 2.804446 7.887470 1.092565 4.119096 6.480903 3.946272 2.613957 8.708824 4.713888 3.671572 8.873277 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6.192651 8.321550 8.775151 2.166671 3.920248 10.970034 1.095545 3.437165 10.040206 2.180026 11.099213 10.858345 12.452072 11.998117 13.458100 13.252072 7.581073 9.356821 5.650184 7.238340 6.266195 8.503545 8.972192 8.806614 2.508919 5.013987 11.738313 11.482403 10.708068 11.304191 0.000000 6.280837 9.370567 9.618613 4.967484 4.641168 8.031315 10.771204 6.276831 6.722496 5.847745 3.438198 10.490129 5.016353 7.213653 9.194388 3.928050 2.170074 11.729854 3.438188 1.095842 10.383711 2.180595 11.117923 10.735728 12.344405 11.622594 13.123732 12.789458 8.256947 10.465075 4.105965 5.590865 5.744882 6.818187 7.909657 7.931319 5.019943 2.506918 12.635146 11.885477 11.730162 11.379973 4.346942 0.000000 6.285181 10.283570 10.164055 6.216530 5.353596 8.753719 11.596231 7.484025 7.545575 6.304245 3.927276 11.146854 6.344460 8.704947 9.976689 3.448290 3.445039 12.389677 2.183104 2.182007 11.141728 1.095268 12.014458 11.619085 13.345212 12.602370 14.210073 13.867492 8.824766 10.883879 5.493496 7.196127 6.739180 8.566589 9.403200 9.323601 4.357241 4.352957 13.228323 12.741712 12.252158 12.356594 2.515663 2.516096 0.000000 5.908720 6.546720 2.502259 7.203659 7.027667 4.792605 3.991002 6.359661 5.554660 6.010078 7.801028 5.042475 8.656487 6.759206 5.427384 8.339538 8.327710 6.380565 9.311156 9.314953 2.651868 9.776941 2.162522 1.094789 3.431844 2.190694 3.920868 3.449698 4.016498 4.930602 9.236765 8.882183 9.124239 7.306885 5.986503 7.523700 8.174103 8.132389 6.473291 6.767503 7.183253 4.482817 9.876233 9.876305 10.646457 0.000000 8.165783 5.813136 4.060572 8.783275 9.048995 5.623569 2.685676 7.461191 6.861406 7.961150 10.262136 4.029800 9.943394 7.172720 5.113432 10.951586 10.944640 4.350044 12.204114 12.207312 2.824432 12.798761 2.195079 3.451550 1.096928 3.923376 2.166215 3.434733 5.332096 4.505562 10.855458 9.875314 10.144836 7.906269 6.151448 7.426064 10.610035 10.585624 4.003455 4.348660 5.439461 2.118873 12.819838 12.820526 13.811339 4.344051 0.000000 8.348973 8.657225 4.912911 9.282172 9.253864 7.158341 5.852314 8.463427 7.866780 8.384043 9.934388 7.157152 10.693622 8.615814 7.648699 10.553156 10.234888 8.300700 11.404453 11.128435 4.669302 11.689772 3.444785 2.173762 3.922629 1.095281 3.441880 2.180314 6.478381 7.182391 11.228401 10.775571 11.282475 8.981796 7.731063 9.422659 10.505147 9.910923 8.232724 8.529165 9.237455 5.995191 11.997943 11.520421 12.476754 2.527415 5.018525 0.000000 10.044475 8.077888 5.838401 10.521483 10.836798 7.705744 5.020462 9.284665 8.804422 9.845437 11.934417 6.449107 11.724149 8.907574 7.392726 12.689340 12.428625 6.828092 13.839920 13.614399 4.743294 14.286630 3.446785 3.921748 2.175502 3.441995 1.095391 2.179851 7.336383 6.866138 12.559316 11.571833 12.085657 9.440749 7.823697 9.306506 12.465082 11.977126 6.440418 6.734211 7.921157 4.474889 14.490746 14.099817 15.241224 5.016066 2.487207 4.347838 0.000000 10.132931 9.274543 6.168264 10.745454 10.935817 8.329573 6.231409 9.716331 9.227394 10.032410 11.808090 7.696390 12.061578 9.535576 8.426706 12.533140 12.135075 8.470898 13.508410 13.156697 5.432640 13.816586 3.931964 3.440633 3.441145 2.181750 2.179714 1.095605 7.796037 7.934458 12.734257 11.977704 12.591926 9.919546 8.504788 10.179918 12.434551 11.696794 8.214482 8.508535 9.528517 5.985956 14.148572 13.539313 14.667817 4.359115 4.335668 2.513438 2.510568 0.000000 0.2931605 0.0785067 0.0703563 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= 297 297 297 297 298 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 17674 LenP2D= 53133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.26D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1255.81284986060 -1254.76807789006 1.044771970549 -1255.88315268227 -1.115074792216 -1256.35671180026 -0.473559117988 -1256.34381054849 0.012901251770 -1256.44539792884 -0.101587380351 -1256.45185810737 -0.006460178526 -1256.45246193773 -0.000603830362 -1256.45257136330 -0.000109425572 -1256.45257974101 -0.000008377713 -1256.45264423736 -0.000064496348 -1256.45264831287 -0.000004075513 -1256.45264489915 0.000003413723 -1256.45265302981 -0.000008130660 -1256.45265338731 -0.000000357502 -1256.45265341152 -0.000000024208 -1256.45265341193 -0.000000000405 -1256.45265341203 -0.000000000103 -1256.45265341210 -0.000000000070 -1256.45265341 19 1.252387962261e+03 -7.853314763723e+03 2.883185065126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.57393179e-01 -1.41406519e+00 7.94574233e-02 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015549032 0.061349814 -0.031032811 -0.016433185 0.028443062 0.017531938 0.026491146 -0.054179672 0.025182237 0.031595753 -0.009408791 -0.008655222 -0.000612835 0.009753803 0.012408594 -0.029011124 -0.007778158 -0.013475468 -0.015340170 -0.003382241 0.001444786 0.001250389 -0.035419132 0.016117816 0.033760770 0.036427460 0.010903827 -0.019418120 -0.036612449 -0.003133134 -0.009285841 -0.012198525 0.003795119 -0.000192686 -0.005287014 0.000345795 -0.003736492 -0.004076942 0.010218486 0.006677894 0.000301583 0.003478104 -0.000046163 -0.024212899 -0.010141148 -0.013340948 0.017392133 0.000603796 0.011320462 -0.013550243 0.001080086 0.000237356 0.001376483 -0.009133681 0.000350035 0.003063822 -0.001471288 0.005335875 -0.001771003 0.000788730 -0.011598007 0.037877761 -0.022590467 0.014224164 0.009396043 -0.001162340 0.028691723 -0.010092126 -0.018216654 -0.006916383 -0.000205798 0.024270610 -0.018324356 0.016946389 -0.012943826 -0.002664007 -0.000732421 0.011627566 -0.007500137 0.007142938 -0.009036648 -0.010378431 0.007885488 0.003075339 -0.004293324 -0.003969782 -0.002775333 -0.002710051 -0.006734846 0.002878524 0.003742753 0.004779870 -0.005585949 0.001511304 -0.005367780 -0.000967648 -0.005844697 0.001122470 0.008157306 0.004751596 -0.006059962 -0.000741552 -0.005113888 0.000188312 -0.002116094 -0.001332826 -0.004387813 0.007177201 -0.007193790 -0.003522706 -0.001480848 -0.003772248 -0.006192261 -0.000192906 -0.005181642 -0.003130000 -0.002154422 0.002094082 0.006486568 -0.000596654 0.004462601 -0.002407462 -0.002271941 0.000380409 0.005066216 0.002001730 -0.001851359 0.005666469 -0.001028780 0.005314432 -0.003417544 0.000703594 0.005685849 0.003767955 -0.000289291 0.005598850 -0.005275400 -0.000637459 0.003775788 -0.002904789 -0.005666938 -0.001712328 0.000395219 0.006242984 -0.003715091 0.003562362 -0.004341477 -0.005282138 0.003885540 0.001805810 0.061349814 0.013651609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1256.51806891532 -1256.51807543413 -0.000006518811 -1256.51825014302 -0.000174708885 -1256.51825451564 -0.000004372625 -1256.51825432891 0.000000186731 -1256.51825874718 -0.000004418269 -1256.51825909420 -0.000000347016 -1256.51825910652 -0.000000012323 -1256.51825910746 -0.000000000941 -1256.51825910767 -0.000000000211 -1256.51825910771 -0.000000000038 -1256.51825911 11 1.250402645535e+03 -7.841178798277e+03 2.878080206169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.075902 0.085872 0.087435 0.090386 0.095577 0.096015 0.102788 0.105737 0.114507 0.118389 0.126983 0.128707 0.130115 0.133960 0.136131 0.139244 0.142238 0.146431 0.153014 0.155168 0.156568 0.158640 0.160696 0.168681 0.170134 0.174843 0.180756 0.190307 0.193929 0.196781 0.200900 0.205375 0.208694 0.212300 0.219774 0.222434 0.226144 0.235784 0.242465 0.247538 0.256614 0.257184 0.260857 0.263987 0.269779 0.273663 0.276749 0.279504 0.280865 0.287506 0.289161 0.295343 0.298326 0.304371 0.308110 0.321444 0.326606 0.333319 0.339228 0.343267 0.344343 0.345890 0.351234 0.354311 0.358897 0.362463 0.363820 0.365111 0.371227 0.374706 0.378130 0.379911 0.385422 0.388844 0.391506 0.394594 0.395448 0.402556 0.409009 0.410538 0.417153 0.420101 0.423754 0.429220 0.434737 0.445598 0.452128 0.454618 0.463089 0.465858 0.469205 0.477179 0.481143 0.490184 0.490773 0.501105 0.505299 0.508554 0.517326 0.522466 0.548344 0.565733 0.569745 0.574270 0.583635 0.594528 0.609934 0.611208 0.617833 0.621974 0.630964 0.638505 0.644471 0.653177 0.657852 0.661245 0.678437 0.688826 0.701724 0.706445 0.718157 0.727643 0.740735 0.757485 0.779509 0.796019 0.809990 0.825710 0.832454 0.838763 0.856235 0.873989 0.880907 0.884582 0.902235 0.909268 0.911328 0.912299 0.923204 0.930811 0.946109 0.949024 0.953419 0.962656 0.966356 0.973062 0.979810 0.997063 1.021947 1.026613 1.029884 1.037639 1.044221 1.061474 1.069611 1.080380 1.088308 1.094223 1.101034 1.108376 1.116956 1.127028 1.131259 1.135036 1.153570 1.166668 1.177028 1.189432 1.192631 1.204766 1.255106 1.265838 1.282751 1.301734 1.313751 1.327887 1.339181 1.426061 1.466826 1.484627 1.504218 1.533811 1.545145 1.690086 1.732242 1.738433 22.270136 22.296972 22.377115 22.465367 22.484398 22.538915 22.540533 22.542454 22.558386 22.572679 22.579448 22.581374 22.626764 22.634295 22.638404 22.655713 22.664222 22.678940 22.722500 22.760099 22.771111 31.484903 31.497431 31.530034 31.543757 41.557844 41.571861 41.586510 29.117543 29.117293 29.117601 22.047430 22.045114 22.044968 22.044144 15.956846 15.957194 15.955757 15.958166 15.955321 15.956501 15.956814 15.953619 15.953718 15.954889 15.955918 15.956115 15.955742 15.954490 15.954904 15.955834 15.955842 15.956200 15.955537 15.954558 15.956146 1.921868 2.372286 2.497654 2.555134 2.162428 2.114375 1.860452 1.507653 1.647529 1.660816 1.586297 1.619603 1.632717 1.567312 1.611025 1.645272 1.662254 1.558542 1.692824 1.541537 1.607999 1.487919 1.592243 1.593843 1.565376 1.389039 1.268377 1.497107 1.454172 1.319700 1.417515 1.220906 1.364128 1.485712 1.343328 1.375697 1.383005 1.386548 1.328000 1.197759 1.264891 1.210782 1.337682 1.208572 1.473092 1.494618 1.737955 1.658509 1.340110 1.380406 1.621351 1.328621 2.054554 1.210876 1.377422 1.370457 1.394939 1.387487 1.453646 1.378267 1.691225 1.523130 1.527443 1.412943 1.589313 1.746894 1.159280 2.339965 2.282137 2.284890 1.674310 1.985396 1.684991 1.795697 1.383612 1.516524 1.829175 1.912923 1.916443 1.423283 2.045636 2.341214 1.225829 1.351576 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2.100203 2.119116 2.264886 2.289355 2.503732 2.899994 2.703646 2.517250 2.344764 2.295725 2.350964 2.388436 2.501019 2.517314 2.737324 2.653775 2.640038 2.766340 2.903436 2.740581 2.687786 2.937616 2.931354 2.927701 2.887123 2.836455 2.848888 2.861771 2.843314 2.970109 2.845343 2.860042 2.899603 2.928362 2.891601 2.995209 2.865545 2.929902 2.970391 2.847002 2.760101 2.842640 2.797698 2.786480 2.645130 2.605674 2.719812 2.622053 2.678564 2.643839 2.675270 2.820274 2.841426 2.650285 2.704256 2.648150 2.755148 2.703587 2.696610 2.867500 2.745251 2.705058 2.745045 2.950910 4.038824 2.996698 3.282990 3.641460 4.015660 4.102686 5.152045 5.192996 5.178780 57.411011 57.408182 57.409764 57.406789 57.409184 57.405888 57.405985 57.398001 57.405912 57.405377 57.405820 57.402849 57.388102 57.391669 57.380939 57.390223 57.396146 57.396466 57.394320 57.381060 57.381416 80.082479 80.077295 80.057443 80.070463 105.845264 105.843402 105.842793 1.250402645535D+03 PT42254.500S 2017-05-20T03:54:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.196063 -0.155550 -0.254041 -0.108542 -0.240932 -0.386728 -0.367938 0.280092 -0.004586 0.138417 0.453906 -0.243776 -0.684416 -0.760140 0.209793 -0.364114 -0.405680 -0.718666 -0.231190 -0.229597 0.156817 -0.253100 0.294398 -0.365005 -0.394114 -0.228865 -0.246513 -0.235304 0.294036 0.250868 0.277278 0.243553 0.241640 0.252304 0.226456 0.253182 0.302096 0.260595 0.237097 0.237464 0.230009 0.322540 0.235214 0.231893 0.233043 0.273601 0.234327 0.235521 0.233093 0.235628 0.00000 -14.04280 -14.02834 -10.01407 -10.00024 -9.99139 -9.95816 -9.95802 -9.95358 -9.94266 -9.93834 -9.93427 -9.92954 -9.92473 -9.92443 -9.92098 -9.91894 -9.90897 -9.90859 -9.90543 -9.90371 -9.90369 -9.90211 -9.89722 -0.97634 -0.95946 -0.94615 -0.91832 -0.85896 -0.84901 -0.81054 -0.79361 -0.76404 -0.73832 -0.71832 -0.69279 -0.68990 -0.68733 -0.67667 -0.64925 -0.63371 -0.60731 -0.59120 -0.56648 -0.56111 -0.55948 -0.54326 -0.54211 -0.52561 -0.50570 -0.49709 -0.48316 -0.47283 -0.45208 -0.44410 -0.44206 -0.43777 -0.43012 -0.42429 -0.41713 -0.40220 -0.40095 -0.39207 -0.38953 -0.38771 -0.37972 -0.37616 -0.37448 -0.36966 -0.36847 -0.36485 -0.36156 -0.35462 -0.35273 -0.34649 -0.33924 -0.33690 -0.33200 -0.32617 -0.32371 -0.31960 -0.31710 -0.31389 -0.30462 -0.28472 -0.26718 -0.24541 -0.24344 -0.24078 -0.23719 -0.22698 -0.21993 -0.20182 -0.19869 -0.19578 -0.17360 -0.08451 -0.05779 -0.05399 -0.03757 -0.03594 -0.02090 0.00005 0.04571 0.04942 0.06028 0.07590 0.08587 0.08743 0.09039 0.09558 0.09601 0.10279 0.10574 0.11451 0.11839 0.12698 0.12871 0.13012 0.13396 0.13613 0.13924 0.14224 0.14643 0.15301 0.15517 0.15657 0.15864 0.16070 0.16868 0.17013 0.17484 0.18076 0.19031 0.19393 0.19678 0.20090 0.20537 0.20869 0.21230 0.21977 0.22243 0.22614 0.23578 0.24247 0.24754 0.25661 0.25718 0.26086 0.26399 0.26978 0.27366 0.27675 0.27950 0.28087 0.28751 0.28916 0.29534 0.29833 0.30437 0.30811 0.32144 0.32661 0.33332 0.33923 0.34327 0.34434 0.34589 0.35123 0.35431 0.35890 0.36246 0.36382 0.36511 0.37123 0.37471 0.37813 0.37991 0.38542 0.38884 0.39151 0.39459 0.39545 0.40256 0.40901 0.41054 0.41715 0.42010 0.42375 0.42922 0.43474 0.44560 0.45213 0.45462 0.46309 0.46586 0.46920 0.47718 0.48114 0.49018 0.49077 0.50110 0.50530 0.50855 0.51733 0.52247 0.54834 0.56573 0.56974 0.57427 0.58363 0.59453 0.60993 0.61121 0.61783 0.62197 0.63096 0.63851 0.64447 0.65318 0.65785 0.66124 0.67844 0.68883 0.70172 0.70645 0.71816 0.72764 0.74074 0.75748 0.77951 0.79602 0.80999 0.82571 0.83245 0.83876 0.85623 0.87399 0.88091 0.88458 0.90224 0.90927 0.91133 0.91230 0.92320 0.93081 0.94611 0.94902 0.95342 0.96266 0.96636 0.97306 0.97981 0.99706 1.02195 1.02661 1.02988 1.03764 1.04422 1.06147 1.06961 1.08038 1.08831 1.09422 1.10103 1.10838 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5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13252 0.85918 0.97255 0.86274 1.27953 1.06609 1.03161 0.43448 0.35067 0.26624 1.13250 0.85920 0.97116 0.86054 1.23169 1.07249 1.07773 0.41915 0.26362 0.36358 1.13249 0.85923 0.96564 0.88042 1.06918 1.25620 1.05789 0.29015 0.42926 0.37248 1.15938 0.83080 0.83761 0.78411 0.95161 1.02782 1.02301 0.07805 0.22148 0.23308 1.15925 0.83089 0.82446 0.76964 1.02364 1.08065 0.94299 0.18000 0.29750 0.15746 1.15913 0.83108 0.82356 0.74915 1.00005 1.01753 1.10971 0.17392 0.15809 0.38360 1.15918 0.83109 0.82448 0.72136 1.04441 0.96539 1.09548 0.29850 0.09609 0.35201 1.17439 0.81398 0.76648 0.30103 0.81299 0.84750 0.89603 -0.06650 0.11029 -0.00165 1.17416 0.81412 0.74109 0.38249 0.83490 0.91440 0.88954 -0.00145 0.20386 0.01599 1.17448 0.81396 0.78502 0.20708 0.84553 0.82848 0.83716 0.14191 0.15240 0.12295 1.17437 0.81411 0.76521 0.31543 0.80924 0.81176 0.95854 -0.00568 0.07937 -0.17522 1.17433 0.81406 0.72834 0.61814 0.82890 0.88044 0.89148 0.06549 0.06555 0.14257 1.17425 0.81432 0.73499 0.71890 0.88575 0.86151 0.94126 0.15101 0.15770 0.19923 1.17416 0.81432 0.72580 0.70295 0.92322 0.92957 0.89273 0.21071 0.21100 0.16641 1.17457 0.81403 0.78658 0.27461 0.85951 0.82878 0.78331 0.11030 0.06283 0.12907 1.17437 0.81408 0.75399 0.55116 0.86507 0.81979 0.93494 0.09183 0.18541 0.16776 1.17435 0.81410 0.74951 0.53636 0.88709 0.82114 0.91813 0.13000 0.19477 0.16309 1.17421 0.81432 0.72347 0.71194 0.91480 0.87537 0.93060 0.22663 0.13811 0.22049 1.17442 0.81413 0.75593 0.53090 0.86626 0.80362 0.93334 0.09648 0.16731 0.07338 1.17441 0.81415 0.75504 0.52650 0.86538 0.80507 0.93389 0.07886 0.17044 0.08926 1.17452 0.81400 0.79073 0.24082 0.85646 0.85614 0.77993 0.07639 0.06921 0.13999 1.17441 0.81418 0.75413 0.53408 0.88281 0.81741 0.90612 0.17700 0.21821 -0.02571 1.17435 0.81389 0.75329 0.47023 0.88939 0.90974 0.80687 -0.13212 -0.12358 0.17155 1.17441 0.81401 0.75599 0.56633 0.93539 0.89703 0.77123 0.17767 0.07526 0.17798 1.17439 0.81404 0.75121 0.55711 0.89912 0.91750 0.79338 0.03996 0.19314 0.21879 1.17442 0.81415 0.75635 0.52716 0.89262 0.92819 0.78422 -0.01447 0.16207 0.19701 1.17441 0.81414 0.75589 0.52160 0.91803 0.90120 0.78536 0.15448 0.01159 0.19773 1.17444 0.81416 0.75914 0.52528 0.90762 0.90589 0.78150 0.08346 0.05346 0.21933 0.46556 0.15516 0.50897 0.20584 0.51120 0.22064 0.51137 0.24951 0.50847 0.24501 0.50951 0.27362 0.50633 0.24272 0.50174 0.22104 0.50912 0.20486 0.51406 0.22474 0.50934 0.26708 0.50740 0.26283 0.50744 0.24589 0.49434 0.19233 0.51557 0.25629 0.51609 0.25786 0.51573 0.25526 0.50926 0.21203 0.51702 0.26588 0.51504 0.24953 0.51543 0.25314 0.51517 0.25029 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.255590 -0.251651 -0.312934 -0.146963 -0.266474 -0.405825 -0.387979 0.345458 0.030913 0.091028 0.452871 -0.209308 -0.638912 -0.750888 0.176415 -0.358388 -0.388525 -0.729932 -0.215782 -0.213012 0.201811 -0.252635 0.266391 -0.345296 -0.358629 -0.221710 -0.234441 -0.224287 0.379280 0.285191 0.268164 0.239123 0.246523 0.216874 0.250959 0.277219 0.286012 0.261196 0.223580 0.229774 0.246669 0.313322 0.228143 0.226050 0.229007 0.278702 0.217100 0.235428 0.231421 0.234541 0.00000 -1.09019919e+00 6.18232380e-01 1.91785031e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7710 1.5714 4.8747 5.8233 -120.6900 -162.8795 -161.7605 2.1582 6.2874 -6.4502 27.7533 -14.4362 -13.3172 2.1582 6.2874 -6.4502 -149.2227 90.4391 85.9742 -37.0605 6.5477 74.6736 13.1158 77.6789 50.6685 39.0619 -14097.7922 -3434.8026 -1576.8059 -407.8472 -728.5404 50.1224 56.8095 -422.9848 90.0708 -2850.6295 -2819.3621 -820.6463 -117.5669 -214.4300 -120.5413 0 -1256.5182591 8.12E-9 5.946E-6 20.6339294,-10.7329464,-9.900983,1.6045778,4.6745238,-4.795593 C01 [X(C21H22N4O3)] -1.0901992 0.6182324 1.9178503 @ 0.000006568 0.000000355 0.000011587 -0.000001783 -0.000009181 0.000000413 0.000003785 -0.000003695 -0.000008016 0.000003750 -0.000013729 -0.000011520 0.000004408 -0.000014772 0.000010171 0.000019292 -0.000013674 0.000000450 0.000000147 0.000010462 -0.000000117 -0.000002475 -0.000001775 0.000008112 -0.000013212 0.000000633 0.000007481 -0.000005987 0.000006809 -0.000027192 -0.000014520 0.000018552 0.000003637 -0.000010341 -0.000001505 -0.000001657 0.000012468 0.000010181 0.000015184 -0.000002318 -0.000007654 0.000006839 -0.000000842 0.000015311 -0.000002710 0.000002477 -0.000002188 -0.000002441 0.000003948 -0.000001783 0.000004522 0.000006380 -0.000009290 -0.000002637 0.000001696 0.000002407 0.000002117 0.000000473 -0.000000519 0.000003055 -0.000004120 0.000002481 0.000006016 0.000001388 -0.000000448 -0.000002069 0.000004908 -0.000006501 -0.000000554 0.000001621 0.000001593 -0.000002325 -0.000005119 0.000004107 -0.000002577 0.000002325 -0.000003408 -0.000000991 -0.000002242 -0.000002452 -0.000000620 -0.000001485 0.000001147 -0.000002353 -0.000007169 0.000005704 0.000000818 0.000001253 0.000000278 -0.000001654 -0.000001608 0.000000837 0.000002984 -0.000004292 0.000000070 -0.000006386 -0.000000250 -0.000000873 -0.000001787 0.000000222 -0.000004849 -0.000000068 0.000000923 0.000011235 -0.000005204 -0.000000801 0.000005544 0.000002106 -0.000001179 0.000001520 0.000000296 -0.000002477 0.000000646 -0.000001142 0.000000176 0.000001488 0.000001213 -0.000004033 0.000001609 0.000002038 0.000002681 0.000003267 0.000001023 0.000003327 -0.000003963 0.000001803 0.000001101 0.000000810 0.000000231 -0.000000271 -0.000000085 0.000001128 0.000000989 0.000000279 0.000001049 -0.000000446 -0.000000748 -0.000001871 0.000002136 -0.000001259 -0.000002950 0.000000247 -0.000000922 -0.000001267 -0.000001149 -0.000000973 -0.000001637 -0.000000569 -0.000001079 -0.000002529 356.24969999999973 AuxInfo=1/0/N:18,14,13,28,22,26,27,19,20,24,25,16,17,12,8,23,11,9,15,21,10,7,6,4,5,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:50O1O1O1NNNNC3C3C3C3CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s1s5s9;s5;s7;s4;s8;s2s6s12;s11;s11;s12;s16;s17;s3s7;s19s20;s21;s23;s23;s24;s25;s26s27;s6;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s7;s19;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000054705 EM64L-G09RevD.01 20-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H22N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.24969999999973 0 1 AuxInfo=1/0/N:18,14,13,28,22,26,27,19,20,24,25,16,17,12,8,23,11,9,15,21,10,7,6,4,5,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:50O1O1O1NNNNC3C3C3C3CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s1s5s9;s5;s7;s4;s8;s2s6s12;s11;s11;s12;s16;s17;s3s7;s19s20;s21;s23;s23;s24;s25;s26s27;s6;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s7;s19;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22877.inp" -scrdir="/scratch/" chk=000054705-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 000054705 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000041 0.146389 0.024459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.540322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2456.1776782361 324 760 324 100 100 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 50 50 50 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 0 356.24969999999973 AuxInfo=1/0/N:18,14,13,28,22,26,27,19,20,24,25,16,17,12,8,23,11,9,15,21,10,7,6,4,5,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:50O1O1O1NNNNC3C3C3C3CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s1s5s9;s5;s7;s4;s8;s2s6s12;s11;s11;s12;s16;s17;s3s7;s19s20;s21;s23;s23;s24;s25;s26s27;s6;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s7;s19;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.952175 0.000000 4.385470 4.591503 0.000000 3.569498 4.455129 6.107002 0.000000 2.406937 4.937370 5.832085 1.434067 0.000000 3.009986 2.350594 2.860154 3.669723 3.638536 0.000000 5.710495 3.432794 2.315844 6.482006 6.633261 3.048850 0.000000 3.568297 3.160927 5.096348 1.416760 2.288936 2.532660 5.160965 0.000000 2.480804 2.920386 3.989135 2.287670 2.292947 1.410090 4.384645 1.386580 0.000000 1.266540 4.212362 4.544816 2.350838 1.437353 2.499495 5.478364 2.334036 1.468354 0.000000 3.039306 6.361342 6.850975 2.483294 1.426431 4.955333 7.908304 3.624260 3.665249 2.555869 0.000000 5.078587 2.484468 2.825378 5.987097 6.052622 2.459741 1.481591 4.697181 3.819243 4.861860 7.377899 0.000000 4.737694 5.102479 7.486142 1.486839 2.466510 4.870645 7.631986 2.508401 3.546150 3.585951 3.087103 7.012377 0.000000 5.008761 2.991505 5.652101 2.531854 3.717672 3.256281 5.155421 1.499410 2.617365 3.807910 4.966302 4.850872 3.084553 0.000000 4.229812 1.268299 3.347172 4.510489 4.718599 1.386175 2.510194 3.207943 2.481991 3.703230 6.105727 1.561631 5.466837 3.415197 0.000000 3.029264 7.104878 7.268052 3.743835 2.452072 5.592063 8.529499 4.737571 4.468806 3.096195 1.419164 7.891432 4.248401 6.163901 6.753315 0.000000 4.315976 7.242787 7.726234 2.917321 2.474708 5.918452 8.753319 4.213166 4.584937 3.727103 1.419806 8.376095 3.258704 5.314131 7.058795 2.460881 0.000000 6.350251 2.826111 4.256755 7.020883 7.198302 3.776010 2.477241 5.708226 5.007747 6.091677 8.565683 1.533756 7.842876 5.624984 2.549091 9.064653 9.585426 0.000000 4.298616 8.505811 8.452079 4.906669 3.740145 6.955227 9.846692 6.019334 5.830655 4.464565 2.442671 9.260782 5.243465 7.397348 8.147311 1.410390 2.824745 10.458517 0.000000 5.285580 8.622044 8.857037 4.315118 3.758221 7.224244 10.047430 5.621644 5.924318 4.925578 2.447700 9.679614 4.480471 6.712638 8.404492 2.832257 1.411021 10.913426 2.442429 0.000000 5.409123 4.402886 1.280930 6.566260 6.547669 3.246812 1.382444 5.383383 4.484650 5.348652 7.678908 2.503072 7.875476 5.600054 3.289817 8.243749 8.472947 3.740105 9.471928 9.680626 0.000000 5.287857 9.189346 9.191090 5.146281 4.258344 7.681218 10.550019 6.399147 6.457565 5.232530 2.832010 10.083507 5.346407 7.643028 8.892117 2.457094 2.452721 11.316148 1.414862 1.414045 10.141514 0.000000 6.635513 5.635164 2.433143 7.583012 7.652462 4.581516 2.467137 6.428677 5.689101 6.552817 8.708694 3.855601 8.913888 6.478166 4.635629 9.343580 9.346779 4.873538 10.498452 10.512779 1.502116 11.050997 0.000000 6.721242 6.607040 2.857687 7.777635 7.748200 5.174058 3.716965 6.798326 6.071571 6.725030 8.627137 4.988006 9.184440 6.985279 5.554324 9.237194 9.144583 6.163269 10.264879 10.195786 2.495914 10.723276 1.418660 0.000000 7.919105 6.174716 3.710707 8.615605 8.824930 5.595740 2.949628 7.372086 6.753671 7.757776 9.949626 4.407739 9.861945 7.181834 5.351229 10.641338 10.561458 5.040595 11.829803 11.769321 2.571676 12.365919 1.420334 2.450550 0.000000 8.041085 7.845925 4.260598 8.927930 8.964269 6.525022 4.900976 7.980415 7.364452 8.022905 9.780887 6.265194 10.317646 8.048728 6.860127 10.430171 10.174962 7.325573 11.389396 11.172291 3.803696 11.750795 2.453844 1.409819 2.827357 0.000000 9.067093 7.487811 4.874629 9.668245 9.910998 6.865795 4.349791 8.476261 7.937732 8.907594 10.966114 5.815760 10.926849 8.221972 6.698766 11.692761 11.466162 6.412053 12.818425 12.625466 3.854962 13.267459 2.455437 2.826452 1.411785 2.448850 0.000000 9.122793 8.233767 5.097671 9.808689 9.973964 7.265803 5.157607 8.747216 8.205666 9.025604 10.890595 6.615560 11.134756 8.613014 7.355702 11.598595 11.289989 7.434748 12.618720 12.351272 4.337165 12.985585 2.836359 2.447731 2.449045 1.415156 1.414568 0.000000 2.861344 3.240185 1.970411 4.339364 4.059496 1.038326 2.861107 3.354562 2.107508 2.751736 5.223354 2.513142 5.652543 4.160662 2.070835 5.710458 6.211447 3.996231 7.012557 7.431310 2.670376 7.788519 4.024215 4.495610 5.182810 5.886884 6.428229 6.726632 0.000000 4.645416 3.235861 2.488817 6.226544 6.032343 2.605756 2.079181 5.072677 3.960631 4.706502 7.262179 1.106800 7.320206 5.511557 2.169731 7.589529 8.363812 2.185471 8.923612 9.592242 2.595132 9.850279 4.037442 5.024528 4.767889 6.359514 6.160267 6.844554 2.320919 0.000000 5.105578 6.166165 8.212576 2.127927 2.728518 5.726865 8.560388 3.414670 4.342317 4.078513 2.799580 7.974265 1.100450 4.072114 6.450505 3.921634 2.624651 8.868964 4.670384 3.651416 8.693080 4.565932 9.694260 9.842308 10.704696 10.942643 11.725964 11.834721 6.412076 8.209292 0.000000 5.596510 5.132658 7.825901 2.110181 3.384737 5.224362 7.721267 2.737557 4.015064 4.375071 4.063916 7.201234 1.100751 2.738575 5.650598 5.301430 4.022515 7.941419 6.258228 5.222855 8.050943 6.232695 8.991892 9.308341 9.825798 10.369014 10.837841 11.086901 6.077457 7.660255 1.788965 0.000000 4.771145 4.879241 7.679796 2.153727 2.789130 4.921423 7.710830 2.876177 3.697437 3.710181 3.488624 6.897233 1.107568 3.471804 5.360252 4.380019 3.961679 7.582802 5.437579 5.102184 8.080862 5.748770 9.240402 9.633023 10.161679 10.837925 11.312264 11.621795 5.755229 7.166686 1.799912 1.801865 0.000000 5.681413 4.069500 6.493817 2.670748 4.037482 4.246429 6.081164 2.161287 3.455419 4.441463 5.080966 5.902646 2.952641 1.103685 4.500968 6.398948 5.130602 6.678093 7.508812 6.471473 6.433503 7.550640 7.164562 7.543209 7.845584 8.497167 8.768714 9.065489 5.080664 6.568922 3.786458 2.310811 3.586385 0.000000 5.265639 2.807675 5.011585 3.364201 4.379562 3.021028 4.327214 2.135260 2.824386 4.182271 5.653851 4.274626 4.135532 1.102537 3.045039 6.816310 6.022682 5.086427 8.067825 7.418222 4.775837 8.340709 5.531218 6.093033 6.152295 7.108174 7.161168 7.589516 3.819571 5.037384 5.085740 3.806251 4.532932 1.789427 0.000000 5.493493 2.592544 6.162672 3.129574 4.268582 3.608310 5.358529 2.164407 3.124585 4.324738 5.555886 4.842620 3.314735 1.104278 3.400809 6.660745 6.007239 5.337058 7.930487 7.393479 6.036310 8.257846 7.003959 7.678677 7.591775 8.772867 8.699210 9.237101 4.611375 5.569809 4.387367 2.905518 3.384200 1.807757 1.763279 0.000000 2.474685 6.737049 6.850924 4.054676 2.665006 5.224995 8.114883 4.802653 4.275161 2.847439 2.175290 7.361672 4.638879 6.276334 6.327718 1.092145 3.445832 8.482965 2.185230 3.924225 7.872812 3.451613 9.068462 9.056158 10.360012 10.315843 11.478347 11.460345 5.287890 6.955577 4.521970 5.714525 4.563445 6.686814 6.872561 6.673733 0.000000 4.769420 6.994962 7.671307 2.602882 2.705935 5.820603 8.516781 3.848333 4.485312 3.960444 2.180069 8.248482 2.922427 4.714590 6.889753 3.449088 1.094995 9.438088 3.918698 2.182752 8.278459 3.447052 9.058746 8.869525 10.200408 9.834953 11.051233 10.883641 6.196502 8.371775 2.367056 3.428986 3.852712 4.354615 5.408284 5.480013 4.343703 0.000000 7.069493 3.918762 4.462732 8.021526 8.127262 4.612835 2.710275 6.709031 5.927114 6.942859 9.463507 2.179938 8.902520 6.644688 3.513666 9.899612 10.502639 1.104095 11.274610 11.808380 3.853965 12.168055 4.810948 6.149508 4.794628 7.223855 6.114042 7.212451 4.635747 2.535099 9.914370 9.015191 8.656776 7.682736 6.029410 6.405275 9.274983 10.376704 0.000000 6.922790 2.675566 4.867886 7.047158 7.439109 4.129483 2.792971 5.683720 5.235795 6.478006 8.847860 2.187390 7.763064 5.312388 2.788005 9.487255 9.762192 1.104253 10.891261 11.132853 4.167828 11.653513 5.129247 6.454477 5.116991 7.526278 6.418796 7.513397 4.527442 3.106512 8.829837 7.709422 7.537369 6.300634 4.722651 4.927923 8.997129 9.502062 1.807749 0.000000 6.262267 2.845274 4.888774 7.009090 7.113398 3.993554 3.429941 5.793686 5.082559 6.040547 8.461219 2.172628 7.702888 5.822227 2.787385 8.859487 9.562787 1.102051 10.254558 10.865757 4.596791 11.185683 5.845882 7.075590 6.108224 8.296464 7.490692 8.480081 4.308487 2.518933 8.720515 7.872979 7.294184 6.902454 5.478052 5.397735 8.204375 9.497601 1.793612 1.770641 0.000000 6.609275 3.695624 3.228602 6.990383 7.312738 3.795830 1.021376 5.615181 5.043336 6.259174 8.621280 2.155094 8.059013 5.337696 3.064708 9.337980 9.384231 2.621146 10.662884 10.710345 2.093621 11.301405 2.638011 3.991115 2.633381 4.974183 3.970766 4.968123 3.765833 2.957381 9.025581 8.015532 8.160334 6.198199 4.408815 5.471557 8.974015 9.051070 2.763328 2.570207 3.690113 0.000000 4.758965 9.180952 8.951851 5.864263 4.616109 7.599926 10.440056 6.903306 6.577428 5.149473 3.432393 9.797273 6.192650 8.321550 8.775151 2.166670 3.920247 10.970034 1.095545 3.437164 10.040206 2.180026 11.099213 10.858345 12.452072 11.998117 13.458101 13.252072 7.581074 9.356821 5.650184 7.238341 6.266194 8.503544 8.972192 8.806615 2.508919 5.013987 11.738314 11.482403 10.708069 11.304191 0.000000 6.280837 9.370567 9.618613 4.967484 4.641168 8.031316 10.771204 6.276832 6.722496 5.847744 3.438198 10.490129 5.016353 7.213653 9.194388 3.928050 2.170074 11.729854 3.438189 1.095842 10.383711 2.180596 11.117923 10.735728 12.344405 11.622594 13.123733 12.789459 8.256948 10.465075 4.105965 5.590865 5.744882 6.818187 7.909657 7.931319 5.019943 2.506918 12.635147 11.885477 11.730163 11.379973 4.346942 0.000000 6.285182 10.283570 10.164054 6.216531 5.353595 8.753719 11.596231 7.484026 7.545575 6.304245 3.927275 11.146854 6.344460 8.704947 9.976689 3.448290 3.445039 12.389677 2.183104 2.182007 11.141727 1.095268 12.014458 11.619085 13.345211 12.602370 14.210074 13.867492 8.824766 10.883879 5.493496 7.196128 6.739180 8.566589 9.403200 9.323601 4.357242 4.352956 13.228324 12.741712 12.252158 12.356594 2.515663 2.516095 0.000000 5.908719 6.546719 2.502259 7.203659 7.027667 4.792605 3.991001 6.359660 5.554660 6.010079 7.801027 5.042475 8.656486 6.759206 5.427384 8.339538 8.327710 6.380565 9.311156 9.314952 2.651867 9.776941 2.162521 1.094789 3.431844 2.190695 3.920868 3.449698 4.016498 4.930602 9.236765 8.882183 9.124239 7.306884 5.986502 7.523700 8.174103 8.132388 6.473291 6.767502 7.183253 4.482816 9.876233 9.876305 10.646457 0.000000 8.165782 5.813136 4.060572 8.783274 9.048995 5.623568 2.685675 7.461190 6.861406 7.961151 10.262135 4.029800 9.943394 7.172720 5.113432 10.951586 10.944640 4.350044 12.204113 12.207311 2.824432 12.798761 2.195079 3.451550 1.096928 3.923375 2.166215 3.434733 5.332096 4.505562 10.855458 9.875314 10.144836 7.906269 6.151447 7.426064 10.610034 10.585624 4.003455 4.348659 5.439461 2.118873 12.819838 12.820526 13.811338 4.344051 0.000000 8.348972 8.657225 4.912910 9.282172 9.253864 7.158341 5.852313 8.463427 7.866781 8.384042 9.934387 7.157152 10.693622 8.615814 7.648699 10.553155 10.234888 8.300700 11.404453 11.128434 4.669302 11.689772 3.444784 2.173762 3.922629 1.095281 3.441880 2.180315 6.478381 7.182391 11.228401 10.775571 11.282475 8.981796 7.731063 9.422659 10.505147 9.910922 8.232724 8.529164 9.237455 5.995191 11.997942 11.520421 12.476753 2.527415 5.018525 0.000000 10.044475 8.077888 5.838402 10.521484 10.836798 7.705744 5.020462 9.284665 8.804423 9.845438 11.934417 6.449107 11.724150 8.907575 7.392727 12.689341 12.428625 6.828093 13.839920 13.614399 4.743294 14.286630 3.446786 3.921748 2.175503 3.441994 1.095391 2.179850 7.336384 6.866139 12.559317 11.571834 12.085657 9.440749 7.823697 9.306506 12.465082 11.977127 6.440419 6.734211 7.921158 4.474889 14.490746 14.099818 15.241224 5.016066 2.487208 4.347838 0.000000 10.132931 9.274543 6.168264 10.745454 10.935817 8.329573 6.231408 9.716331 9.227394 10.032410 11.808090 7.696390 12.061578 9.535576 8.426706 12.533140 12.135075 8.470898 13.508410 13.156697 5.432640 13.816586 3.931963 3.440633 3.441145 2.181750 2.179714 1.095605 7.796037 7.934458 12.734258 11.977705 12.591926 9.919546 8.504788 10.179918 12.434550 11.696794 8.214482 8.508534 9.528517 5.985956 14.148572 13.539313 14.667817 4.359114 4.335667 2.513438 2.510567 0.000000 C21H22N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.24969999999973 AuxInfo=1/0/N:18,14,13,28,22,26,27,19,20,24,25,16,17,12,8,23,11,9,15,21,10,7,6,4,5,2,3,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:50O1O1O1NNNNC3C3C3C3CCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4;s6s8;s1s5s9;s5;s7;s4;s8;s2s6s12;s11;s11;s12;s16;s17;s3s7;s19s20;s21;s23;s23;s24;s25;s26s27;s6;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s7;s19;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2931605 0.0785067 0.0703563 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 17674 LenP2D= 53133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.26D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1255.92880361728 -1255.32505015134 0.603753465943 -1256.16014539949 -0.835095248156 -1256.45989506390 -0.299749664404 -1256.44711675582 0.012778308081 -1256.50309525065 -0.055978494835 -1256.51768373676 -0.014588486109 -1256.51802782272 -0.000344085954 -1256.51811152774 -0.000083705028 -1256.51812145168 -0.000009923931 -1256.51818894204 -0.000067490363 -1256.51819189932 -0.000002957285 -1256.51818061588 0.000011283444 -1256.51819853869 -0.000017922810 -1256.51819911790 -0.000000579205 -1256.51819912983 -0.000000011929 -1256.51819913119 -0.000000001360 -1256.51819913120 -0.000000000015 -1256.51819913121 -0.000000000011 -1256.51819913 19 1.250402871993e+03 -7.841179054289e+03 2.878080304929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 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= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 6.16D+02 1.16D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 2.04D+02 2.48D+00. 150 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 7.93D-01 6.56D-02. 150 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 3.41D-04 9.75D-04. 112 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 6.15D-08 2.23D-05. 10 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 6.38D-12 2.47D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 2.42D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 725 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.556 -34.577 259.645 -16.955 3.411 216.649 555.959 -87.451 490.719 -25.387 34.069 478.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8366.600S 2017-05-20T04:29:37.000+02:00 -18.74548 -18.73617 -18.72394 -14.07533 -14.06747 -14.04279 -14.02834 -10.01405 -10.00023 -9.99139 -9.95814 -9.95803 -9.95359 -9.94266 -9.93835 -9.93425 -9.92953 -9.92472 -9.92442 -9.92097 -9.91893 -9.90899 -9.90861 -9.90545 -9.90372 -9.90369 -9.90213 -9.89722 -0.97634 -0.95945 -0.94615 -0.91833 -0.85896 -0.84901 -0.81055 -0.79360 -0.76405 -0.73832 -0.71831 -0.69278 -0.68990 -0.68733 -0.67668 -0.64925 -0.63371 -0.60731 -0.59119 -0.56648 -0.56112 -0.55948 -0.54325 -0.54212 -0.52561 -0.50570 -0.49709 -0.48316 -0.47283 -0.45208 -0.44409 -0.44205 -0.43777 -0.43012 -0.42429 -0.41712 -0.40220 -0.40096 -0.39207 -0.38952 -0.38772 -0.37972 -0.37615 -0.37448 -0.36966 -0.36848 -0.36484 -0.36156 -0.35462 -0.35273 -0.34649 -0.33924 -0.33690 -0.33199 -0.32617 -0.32372 -0.31960 -0.31711 -0.31388 -0.30463 -0.28473 -0.26718 -0.24540 -0.24343 -0.24077 -0.23719 -0.22699 -0.21992 -0.20181 -0.19869 -0.19579 -0.17361 -0.08450 -0.05780 -0.05398 -0.03758 -0.03594 -0.02091 0.00006 0.04571 0.04942 0.06027 0.07591 0.08587 0.08743 0.09040 0.09558 0.09601 0.10279 0.10572 0.11450 0.11840 0.12698 0.12870 0.13011 0.13395 0.13612 0.13924 0.14223 0.14642 0.15302 0.15517 0.15657 0.15863 0.16070 0.16867 0.17013 0.17485 0.18076 0.19031 0.19393 0.19679 0.20091 0.20537 0.20871 0.21229 0.21976 0.22246 0.22612 0.23578 0.24248 0.24757 0.25663 0.25719 0.26089 0.26400 0.26978 0.27366 0.27676 0.27952 0.28087 0.28751 0.28914 0.29535 0.29831 0.30437 0.30808 0.32145 0.32661 0.33331 0.33923 0.34327 0.34433 0.34588 0.35124 0.35432 0.35891 0.36248 0.36382 0.36513 0.37123 0.37476 0.37813 0.37988 0.38537 0.38882 0.39152 0.39461 0.39545 0.40257 0.40900 0.41050 0.41710 0.42006 0.42375 0.42919 0.43473 0.44559 0.45212 0.45462 0.46308 0.46586 0.46922 0.47719 0.48116 0.49025 0.49075 0.50110 0.50531 0.50856 0.51732 0.52246 0.54836 0.56572 0.56974 0.57426 0.58363 0.59452 0.60994 0.61122 0.61782 0.62200 0.63096 0.63849 0.64449 0.65319 0.65786 0.66125 0.67848 0.68883 0.70171 0.70644 0.71816 0.72764 0.74074 0.75749 0.77953 0.79601 0.80998 0.82573 0.83246 0.83874 0.85622 0.87403 0.88092 0.88455 0.90224 0.90926 0.91132 0.91227 0.92319 0.93082 0.94610 0.94907 0.95342 0.96266 0.96640 0.97309 0.97980 0.99708 1.02192 1.02660 1.02989 1.03765 1.04422 1.06147 1.06965 1.08039 1.08831 1.09423 1.10103 1.10838 1.11696 1.12707 1.13125 1.13503 1.15359 1.16668 1.17703 1.18944 1.19262 1.20476 1.25513 1.26581 1.28275 1.30177 1.31374 1.32789 1.33918 1.42607 1.46683 1.48461 1.50422 1.53383 1.54514 1.69010 1.73222 1.73843 22.27015 22.29696 22.37711 22.46538 22.48441 22.53892 22.54053 22.54246 22.55837 22.57268 22.57945 22.58138 22.62676 22.63428 22.63841 22.65573 22.66423 22.67892 22.72249 22.76011 22.77110 31.48491 31.49743 31.53004 31.54376 41.55786 41.57188 41.58651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.255610 -0.251625 -0.313046 -0.146934 -0.266504 -0.405821 -0.388100 0.345349 0.030959 0.091102 0.452825 -0.209157 -0.638801 -0.750845 0.176342 -0.358458 -0.388590 -0.730042 -0.215733 -0.213037 0.202124 -0.252586 0.266444 -0.345296 -0.358704 -0.221721 -0.234439 -0.224320 0.379291 0.285164 0.268144 0.239093 0.246490 0.216872 0.250961 0.277217 0.286043 0.261207 0.223605 0.229773 0.246681 0.313306 0.228127 0.226077 0.228991 0.278693 0.217103 0.235408 0.231416 0.234562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N C C C C C C C C C C C C C C C C C C C C C -0.255610 -0.251625 -0.313046 -0.146934 -0.266504 -0.026531 -0.074793 0.345349 0.030959 0.091102 0.452825 0.076007 0.114927 -0.005795 0.176342 -0.072415 -0.127383 -0.029983 0.012394 0.013039 0.202124 -0.023596 0.266444 -0.066602 -0.141602 0.013688 -0.003023 0.010243 0.00000 -9.31057874e-01 3.50082112e-01 2.06395126e+00 3.56555748e+02 -3.45774844e+01 2.59645304e+02 -1.69553203e+01 3.41053040e+00 2.16649442e+02 -20.8074 -5.1084 -5.0033 -0.6363 -0.0005 0.0003 0.0006 12.2694 19.2327 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.4644 12.0206 19.1906 28.7308 42.5234 55.7897 57.4835 71.3477 82.6514 95.9872 111.7905 122.6653 136.9465 151.0360 164.5242 170.1369 185.8630 204.2520 219.8298 247.5140 253.5478 271.4137 278.1634 283.4329 311.4898 330.6113 354.3933 369.1912 398.3655 404.6382 409.5832 420.2883 433.2589 452.4366 496.7131 501.9419 541.1262 572.6436 583.5509 602.2567 614.4093 615.0848 619.0154 649.8342 662.6624 683.5153 689.8218 700.0262 702.4604 717.5319 756.6464 765.2346 786.4586 794.4445 818.9408 842.3942 844.0001 854.8347 879.7879 909.1613 915.1621 922.1862 937.8217 971.0442 985.1179 985.3807 989.7468 990.5083 1007.4402 1011.1242 1024.6882 1032.5049 1034.6116 1039.8030 1053.3199 1077.5827 1082.7499 1094.7905 1104.7253 1114.3428 1137.3619 1142.8997 1159.2081 1172.1333 1174.5064 1186.4571 1189.9167 1190.6126 1217.6579 1261.5425 1300.5189 1313.3749 1317.0321 1318.0573 1334.7117 1335.2805 1377.6681 1385.6523 1386.0784 1392.5097 1405.0134 1430.4807 1431.9518 1443.5080 1447.7857 1457.0023 1461.4044 1467.0510 1469.4206 1475.4727 1485.6396 1490.9499 1494.1637 1527.5519 1553.6796 1589.1877 1596.8339 1608.5643 1611.2041 1623.2514 1632.3241 1645.6936 2977.1365 2994.8619 2998.5838 3013.3368 3084.0781 3087.2901 3096.9940 3098.7007 3109.6319 3119.4250 3127.6535 3128.3826 3133.9893 3139.2165 3147.3260 3153.4783 3160.3096 3165.5739 3171.6330 3190.3078 3281.1009 3550.0281 1.3885 5.3855 4.4148 3.5952 6.1744 3.1393 3.7497 5.5230 5.9925 4.4037 5.1905 5.8809 3.5670 2.3995 2.4025 1.7132 1.1967 3.2231 4.4447 4.8089 4.1434 4.1923 5.0156 3.8118 4.8575 4.0563 5.3538 5.6061 3.9480 3.4415 2.9900 4.5611 5.9497 3.8012 4.5538 3.3640 1.2386 5.4660 5.1286 4.8456 6.3431 6.2040 5.9614 5.5901 6.1454 4.8265 3.7259 1.8770 2.2250 5.1302 3.1089 2.0102 1.6344 2.2338 2.9774 1.6994 2.3608 1.2644 3.4439 1.9553 1.8221 2.1727 1.4747 1.3624 1.4394 3.9208 5.1843 1.4810 1.3454 3.4177 2.3427 1.9620 1.7566 1.5494 2.4490 2.1385 1.5853 1.9510 2.4925 2.1204 2.0272 2.6702 3.0359 1.0516 1.0591 1.2357 2.7543 1.1321 2.6988 1.6690 3.8431 1.8934 1.3528 1.6752 2.3191 1.5337 2.7474 9.0984 6.2204 1.2266 1.4393 1.1477 2.2238 1.7245 1.3418 1.2772 1.4048 1.0712 1.0953 1.1289 2.4083 2.3916 1.1013 2.2607 4.7765 6.4733 6.4369 6.3074 6.0391 5.4055 10.0452 7.4306 1.0421 1.0365 1.0363 1.0843 1.0978 1.0917 1.1007 1.0997 1.0989 1.0874 1.0873 1.0988 1.0872 1.0892 1.0921 1.0940 1.0959 1.0995 1.1006 1.0961 1.0814 1.0776 0.0003 0.0005 0.0010 0.0017 0.0066 0.0058 0.0073 0.0166 0.0241 0.0239 0.0382 0.0521 0.0394 0.0322 0.0383 0.0292 0.0244 0.0792 0.1266 0.1736 0.1569 0.1820 0.2287 0.1804 0.2777 0.2612 0.3962 0.4502 0.3691 0.3320 0.2955 0.4747 0.6580 0.4584 0.6620 0.4994 0.2137 1.0561 1.0290 1.0355 1.4108 1.3829 1.3459 1.3908 1.5900 1.3285 1.0446 0.5419 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15.6191 9.4606 37.3235 106.5971 20.9054 24.7515 44.5952 116.2098 37.7312 35.9550 1.2793 5.4293 0.7344 3.3343 3.1897 2.4125 13.1113 2.8077 0.8876 0.9676 0.5646 0.6506 0.5918 1.2130 19.7335 6.9331 3.6400 10.0537 1.9547 12.7196 10.1987 12.1762 5.0485 13.1475 10.6104 48.7870 5.5918 46.8534 0.2702 1.2748 0.9504 7.9653 9.9407 79.9217 57.2385 150.7672 13.3777 1.2623 70.5771 81.6924 45.7851 48.9156 2.3127 9.9942 38.0634 47.4669 17.7221 8.9830 12.0178 4.2503 112.0654 88.5327 13.1085 53.1753 16.0416 150.7853 86.9400 9.9068 418.6262 33.9648 3.2897 10.8524 88.2864 6.2749 309.9671 154.7715 24.3711 62.1707 16.7297 21.4315 4.2183 5.0141 13.6560 24.5808 19.2679 19.0889 9.3147 5.6113 7.7424 1.6684 13.2197 20.3554 29.1971 16.4285 21.1730 20.5592 1.7843 294.1099 16.7040 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 0.02 -0.05 -0.02 0.05 0.01 -0.02 0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.03 0.02 0.01 0.02 0.00 0.01 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