Gaussian 09 GINC-KIMIK2159 CBGUSER 000158167 EM64L-G09RevD.01 2-Sep-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 308.20359999999977 0 1 AuxInfo=1/0/N:14,10,11,23,24,12,22,20,21,8,13,18,19,9,15,17,16,7,6,5,2,3,4,1/E:(2,3)(4,5)(8,9)(12,13)(22,23)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:48OO1OON2NCCC3CCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s5s7;s7;s7;s8;s9;s12;s1s6s13;s2s6;s16;s3s17;s4s17;s18;s19;s20s21;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;s6;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11579.inp" -scrdir="/scratch/" chk=000158167.chk nprocshared=12 mem=21GB #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 000158167 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 17 17 18 19 20 20 21 21 22 23 23 23 24 24 24 5 15 16 18 23 19 24 9 15 16 39 8 9 10 11 12 25 26 13 27 28 29 30 31 32 14 33 34 15 35 36 37 38 17 18 19 20 21 22 40 22 41 42 43 44 45 46 47 48 1.3895 1.3576 1.2261 1.3631 1.4257 1.3632 1.4258 1.3026 1.3658 1.4065 1.017 1.5632 1.5415 1.5523 1.5487 1.5348 1.0988 1.0986 1.3639 1.0965 1.0962 1.0962 1.0962 1.0951 1.0966 1.5221 1.095 1.0948 1.3698 1.079 1.0946 1.0947 1.0946 1.4872 1.3808 1.3808 1.3949 1.3949 1.3947 1.0868 1.395 1.0866 1.0861 1.0937 1.0934 1.0946 1.0935 1.0945 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 18 19 1 15 15 16 8 8 8 9 9 10 7 7 7 12 12 25 5 5 7 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 14 14 33 9 9 15 12 12 12 36 36 37 1 1 6 2 2 6 16 16 18 3 3 17 4 4 17 18 18 22 19 19 22 20 20 21 3 3 3 43 43 44 4 4 4 46 46 47 1 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 23 24 9 16 39 39 9 10 11 10 11 11 12 25 26 25 26 26 7 13 13 27 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 15 35 35 36 37 38 37 38 38 6 13 13 6 17 17 18 19 19 17 20 20 17 21 21 22 40 40 22 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 109.2744 117.0049 116.9919 102.3279 126.886 115.1329 117.9731 111.4247 107.8269 108.5612 109.2119 113.6224 105.9009 115.1797 109.1339 109.2932 108.199 108.7883 105.8353 117.2545 117.3046 125.4407 111.0982 111.6724 111.2907 107.3684 107.8667 107.3404 111.342 111.9815 111.1497 107.5844 107.4461 107.1018 111.1739 110.7017 110.373 108.4823 108.5961 107.4009 101.4218 130.8545 127.7236 111.0122 111.0003 110.2408 108.351 108.06 108.0701 118.2195 109.6711 132.1093 127.0416 117.4833 115.4625 118.9846 118.9634 122.052 122.0073 119.0207 118.9719 122.0311 118.9969 118.972 120.0071 120.4186 119.5742 120.001 120.4252 119.5738 119.996 120.0039 120.0001 111.3685 108.224 110.1534 108.5874 109.8619 108.5731 108.22 110.0575 111.5149 108.5751 108.5907 109.8094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 23 23 18 18 18 24 24 19 19 19 1 1 16 16 39 39 15 15 39 39 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 25 25 25 26 26 26 5 5 7 7 8 8 8 33 33 33 34 34 34 9 9 35 35 2 2 6 6 16 16 19 19 16 16 18 18 3 3 17 17 4 4 17 17 18 18 40 40 19 19 41 41 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 15 15 18 18 23 23 23 19 19 24 24 24 9 9 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 6 13 17 20 43 44 45 17 21 46 47 48 7 13 1 13 1 13 2 17 2 17 12 25 26 12 25 26 12 25 26 5 13 5 13 5 13 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 33 34 14 33 34 14 33 34 15 35 15 35 36 37 38 36 37 38 36 37 38 1 6 1 6 18 19 18 19 3 20 3 20 4 21 4 21 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 42 -0.0035 -179.9641 -0.0078 89.9932 -89.9158 -55.0373 -174.3239 67.1186 -90.0027 90.0901 172.5368 -68.9608 53.1612 179.8863 0.0145 -178.3073 1.7482 0.6326 -179.312 -0.0081 178.6593 -178.9214 -0.254 58.0565 -63.8411 -179.148 177.8915 55.9939 -59.313 -67.8053 170.2972 54.9902 59.1481 -120.9917 -59.8644 119.9959 -177.8384 2.0218 -179.3144 -59.4713 60.4674 -58.09 61.7531 -178.3081 64.6272 -175.5297 -55.5909 -54.0342 66.4631 -173.7889 -178.6046 -58.1073 61.6406 61.5251 -177.9776 -58.2296 -177.7326 -57.0814 61.6934 -55.3325 65.3187 -175.9065 59.2028 179.854 -61.3711 -0.019 179.9176 -179.8791 0.0575 60.589 -59.9888 -179.7024 -61.3615 178.0607 58.3471 -177.7946 61.6276 -58.086 0.015 179.9631 -179.9244 0.0237 -91.2024 88.7939 89.9966 -90.0072 0.0804 179.9894 -179.9157 -0.0067 0.0986 -179.9941 -179.9052 0.002 179.917 -0.1195 0.0053 179.9688 179.9142 -0.0167 0.0041 -179.9268 0.0007 179.9702 -179.9631 0.0064 -0.0055 -179.975 179.9261 -0.0434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15233 LenP2D= 46461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.51D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00239 0.00302 0.00343 0.00425 0.00499 0.00669 0.00790 0.00960 0.01426 0.01513 0.01649 0.01711 0.01912 0.01969 0.02072 0.02159 0.02164 0.02195 0.02236 0.02336 0.02438 0.02494 0.02597 0.02937 0.03033 0.03382 0.03461 0.03683 0.04329 0.04737 0.04787 0.04895 0.05096 0.05238 0.05357 0.05493 0.05537 0.05574 0.05600 0.05617 0.06333 0.08350 0.09003 0.10152 0.10275 0.10810 0.10928 0.11886 0.12456 0.13263 0.14712 0.15242 0.15289 0.15604 0.15743 0.15829 0.15930 0.15980 0.15995 0.16006 0.16008 0.16040 0.16056 0.16075 0.16111 0.16149 0.16171 0.16394 0.16414 0.16588 0.17265 0.19661 0.21482 0.22044 0.22099 0.22418 0.23276 0.23625 0.23917 0.24359 0.24860 0.24946 0.25466 0.25924 0.27507 0.27660 0.28151 0.28635 0.29465 0.30180 0.30934 0.31163 0.33223 0.33699 0.33929 0.34029 0.34033 0.34095 0.34122 0.34133 0.34156 0.34238 0.34265 0.34291 0.34294 0.34342 0.34409 0.34415 0.34436 0.34513 0.34575 0.34834 0.35210 0.35258 0.35393 0.36073 0.36310 0.37754 0.38595 0.41338 0.42729 0.43619 0.44827 0.44954 0.45440 0.46679 0.46741 0.47505 0.49217 0.50076 0.51516 0.52424 0.53902 0.54788 0.59663 0.87772 0.95887 RFO step: Lambda=-1.24748326D-07. 1 2 0.00126201 0.00000091 0.00000058 0.00000014 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 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 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 2.80667 2.64457 2.39525 2.66626 2.77325 2.65079 2.79244 2.56719 2.61929 2.65075 1.94847 2.95334 2.89064 2.94980 2.93256 2.92029 2.09299 2.09791 2.72266 2.08889 2.08711 2.09049 2.08935 2.08580 2.08878 2.91858 2.09152 2.09343 2.62168 2.04713 2.09050 2.09204 2.08945 2.84998 2.71159 2.70490 2.66867 2.67462 2.66673 2.06487 2.65751 2.06744 2.06943 2.08873 2.07777 2.08990 2.07930 2.09438 2.08410 1.87767 2.07946 2.04067 1.82146 2.16783 2.06120 2.04126 1.93628 1.89267 1.93663 1.87601 1.91987 1.90082 2.02380 1.89101 1.87643 1.89407 1.90552 1.86706 2.08676 1.96756 2.22754 1.94095 1.93018 1.91857 1.88910 1.88926 1.89458 1.91203 1.95466 1.94227 1.88800 1.87980 1.88473 1.95260 1.90660 1.92241 1.90790 1.90545 1.86685 1.83385 2.24881 2.20052 1.93399 1.94024 1.94483 1.87934 1.88146 1.88129 1.99481 1.92424 2.36406 2.11353 2.14876 2.02089 2.16195 2.08137 2.03922 2.03154 2.12473 2.12690 2.10829 2.05312 2.11667 2.08431 2.10911 2.08968 2.09561 2.06730 2.11954 2.10099 2.08559 2.09625 1.93238 1.83139 1.93787 1.91821 1.92418 1.91786 1.83639 1.93388 1.90664 1.91926 1.92561 1.93947 0.00093 3.12989 -0.00101 3.06645 -0.08144 -1.03015 -3.09884 1.11326 -1.76540 1.48329 -2.99607 -0.92247 1.21988 3.08972 -0.00055 3.08186 -0.07404 0.11772 -3.03818 -0.01355 3.12816 2.95245 -0.18903 1.13271 -1.00100 -3.01316 -3.09404 1.05544 -0.95671 -1.00706 -3.14077 1.13027 0.58576 -2.61561 -1.48079 1.60102 2.73521 -0.46617 -3.09488 -0.99541 1.09633 -1.00041 1.09906 -3.09239 1.07902 -3.10469 -1.01295 -0.91133 1.18353 -2.98813 -3.06057 -0.96570 1.14582 1.17077 -3.01755 -0.90603 -3.10084 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0.00003 0.00016 -0.00014 -0.00002 -0.00010 -0.00005 0.00023 0.00000 -0.00010 0.00002 0.00005 0.00000 0.00002 0.00008 -0.00003 0.00004 0.00005 -0.00013 0.00000 0.00006 0.00001 -0.00006 -0.00001 0.00005 -0.00003 -0.00001 0.00005 -0.00005 0.00009 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 -0.00006 -0.00002 -0.00003 0.00005 0.00002 0.00004 0.00005 -0.00002 -0.00004 0.00009 0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00009 -0.00007 0.00016 -0.00010 0.00001 0.00009 0.00008 -0.00002 -0.00007 0.00009 -0.00002 -0.00006 -0.00009 0.00002 0.00008 0.00007 -0.00009 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 0.00005 0.00004 0.00005 0.00004 -0.00013 -0.00001 0.00001 -0.00007 -0.00003 -0.00006 0.00010 -0.00006 0.00011 0.00007 0.00019 0.00011 0.00214 0.00235 -0.00026 -0.00015 -0.00021 -0.00005 -0.00012 -0.00028 -0.00021 -0.00013 0.00002 -0.00023 0.00107 0.00117 0.00052 0.00062 -0.00038 0.00000 0.00014 0.00052 0.00071 0.00061 0.00062 0.00071 0.00062 0.00062 0.00069 0.00060 0.00060 0.00036 0.00065 0.00045 0.00073 0.00038 0.00067 -0.00068 -0.00067 -0.00071 -0.00070 -0.00069 -0.00074 -0.00066 -0.00064 -0.00069 -0.00071 -0.00065 -0.00073 -0.00072 -0.00066 -0.00074 -0.00080 -0.00074 -0.00082 0.00096 0.00098 0.00100 0.00101 0.00103 0.00105 0.00096 0.00098 0.00100 0.00030 0.00055 0.00002 0.00027 0.00080 0.00078 0.00080 0.00083 0.00080 0.00083 0.00074 0.00072 0.00074 -0.00024 -0.00034 -0.00048 -0.00058 -0.00073 -0.00093 -0.00111 -0.00131 -0.00052 -0.00074 -0.00032 -0.00054 0.00040 0.00047 0.00021 0.00028 0.00024 0.00054 0.00047 0.00077 0.00011 0.00017 0.00005 0.00011 -0.00011 -0.00014 -0.00040 -0.00043 -0.00014 -0.00012 -0.00021 -0.00018 2.80672 2.64472 2.39521 2.66613 2.77300 2.65087 2.79260 2.56721 2.61931 2.65082 1.94842 2.95329 2.89071 2.94973 2.93261 2.92028 2.09301 2.09792 2.72271 2.08890 2.08711 2.09046 2.08936 2.08579 2.08875 2.91857 2.09149 2.09342 2.62168 2.04713 2.09049 2.09205 2.08945 2.84990 2.71171 2.70494 2.66871 2.67459 2.66671 2.06489 2.65751 2.06744 2.06943 2.08878 2.07779 2.08991 2.07928 2.09435 2.08411 1.87770 2.07962 2.04052 1.82144 2.16773 2.06115 2.04149 1.93627 1.89258 1.93665 1.87607 1.91988 1.90084 2.02388 1.89097 1.87647 1.89412 1.90539 1.86706 2.08682 1.96756 2.22748 1.94094 1.93023 1.91854 1.88909 1.88931 1.89453 1.91213 1.95464 1.94223 1.88801 1.87979 1.88470 1.95254 1.90659 1.92238 1.90795 1.90547 1.86689 1.83390 2.24879 2.20049 1.93408 1.94025 1.94481 1.87930 1.88142 1.88128 1.99472 1.92418 2.36422 2.11344 2.14877 2.02098 2.16204 2.08135 2.03915 2.03163 2.12470 2.12684 2.10820 2.05314 2.11674 2.08438 2.10901 2.08971 2.09559 2.06729 2.11957 2.10097 2.08555 2.09630 1.93241 1.83145 1.93791 1.91808 1.92417 1.91787 1.83632 1.93385 1.90658 1.91936 1.92554 1.93958 0.00100 3.13008 -0.00090 3.06858 -0.07909 -1.03040 -3.09899 1.11305 -1.76544 1.48317 -2.99635 -0.92268 1.21975 3.08974 -0.00077 3.08293 -0.07287 0.11823 -3.03757 -0.01393 3.12815 2.95259 -0.18851 1.13342 -1.00039 -3.01254 -3.09332 1.05606 -0.95609 -1.00636 -3.14017 1.13087 0.58612 -2.61497 -1.48034 1.60175 2.73560 -0.46549 -3.09556 -0.99608 1.09562 -1.00111 1.09837 -3.09312 1.07837 -3.10534 -1.01364 -0.91204 1.18288 -2.98886 -3.06129 -0.96637 1.14508 1.16996 -3.01830 -0.90685 -3.09988 -0.98498 1.06067 -0.96774 1.14716 -3.09037 1.06142 -3.10687 -1.06122 0.00026 -3.13885 -3.08523 0.05885 1.05209 -1.03717 -3.13613 -1.06202 3.13190 1.03295 -3.09875 1.09517 -1.00378 0.00043 -3.12737 3.13962 0.01183 -2.63145 0.47027 0.50964 -2.67183 -0.12262 3.02506 3.05796 -0.07755 0.21816 -3.03439 -2.96054 0.07010 -3.10118 0.02602 0.03401 -3.12198 3.01420 -0.08691 -0.01981 -3.12093 0.02009 3.13309 -3.10727 0.00573 -0.02709 -3.13991 3.07279 -0.04003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.005313 0.001262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.668271e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 17 17 18 19 20 20 21 21 22 23 23 23 24 24 24 5 15 16 18 23 19 24 9 15 16 39 8 9 10 11 12 25 26 13 27 28 29 30 31 32 14 33 34 15 35 36 37 38 17 18 19 20 21 22 40 22 41 42 43 44 45 46 47 48 1.4852 1.3994 1.2675 1.4109 1.4675 1.4027 1.4777 1.3585 1.3861 1.4027 1.0311 1.5628 1.5297 1.561 1.5518 1.5454 1.1076 1.1102 1.4408 1.1054 1.1044 1.1062 1.1056 1.1038 1.1053 1.5444 1.1068 1.1078 1.3873 1.0833 1.1062 1.1071 1.1057 1.5081 1.4349 1.4314 1.4122 1.4153 1.4112 1.0927 1.4063 1.094 1.0951 1.1053 1.0995 1.1059 1.1003 1.1083 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 18 19 1 15 15 16 8 8 8 9 9 10 7 7 7 12 12 25 5 5 7 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 14 14 33 9 9 15 12 12 12 36 36 37 1 1 6 2 2 6 16 16 18 3 3 17 4 4 17 18 18 22 19 19 22 20 20 21 3 3 3 43 43 44 4 4 4 46 46 47 1 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 23 24 9 16 39 39 9 10 11 10 11 11 12 25 26 25 26 26 7 13 13 27 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 15 35 35 36 37 38 37 38 38 6 13 13 6 17 17 18 19 19 17 20 20 17 21 21 22 40 40 22 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 107.5823 119.1445 116.9217 104.3618 124.2075 118.0983 116.9554 110.9404 108.4421 110.9607 107.4876 110.0007 108.909 115.9553 108.3468 107.5115 108.5222 109.1785 106.9748 119.5623 112.7327 127.6285 111.2083 110.5914 109.9258 108.2372 108.2465 108.5512 109.5513 111.9938 111.2839 108.1743 107.7047 107.9869 111.8758 109.2403 110.1457 109.3144 109.1743 106.9629 105.0721 128.8472 126.0807 110.8097 111.1674 111.4307 107.6781 107.7998 107.7902 114.294 110.2511 135.4509 121.0965 123.1148 115.7887 123.8708 119.254 116.8386 116.3986 121.7379 121.8624 120.7961 117.6351 121.276 119.4221 120.8429 119.7297 120.0699 118.4475 121.4409 120.378 119.4956 120.1062 110.7169 104.9311 111.0319 109.9054 110.2475 109.8852 105.2174 110.8031 109.2423 109.9653 110.3291 111.1234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 5 5 23 23 18 18 18 24 24 19 19 19 1 1 16 16 39 39 15 15 39 39 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 25 25 25 26 26 26 5 5 7 7 8 8 8 33 33 33 34 34 34 9 9 35 35 2 2 6 6 16 16 19 19 16 16 18 18 3 3 17 17 4 4 17 17 18 18 40 40 19 19 41 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 15 15 18 18 23 23 23 19 19 24 24 24 9 9 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 6 13 17 20 43 44 45 17 21 46 47 48 7 13 1 13 1 13 2 17 2 17 12 25 26 12 25 26 12 25 26 5 13 5 13 5 13 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 33 34 14 33 34 14 33 34 15 35 15 35 36 37 38 36 37 38 36 37 38 1 6 1 6 18 19 18 19 3 20 3 20 4 21 4 21 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 0.0535 179.3293 -0.0577 175.6945 -4.6662 -59.023 -177.5502 63.7853 -101.1498 84.9863 -171.6624 -52.8537 69.894 177.0277 -0.0314 176.5776 -4.2421 6.7446 -174.0751 -0.7766 179.2302 169.1627 -10.8305 64.8993 -57.3532 -172.6411 -177.2752 60.4722 -54.8157 -57.7001 -179.9527 64.7594 33.5618 -149.8636 -84.8429 91.7317 156.7161 -26.7093 -177.3235 -57.033 62.815 -57.3192 62.9713 -177.1807 61.8235 -177.8859 -58.0379 -52.2154 67.8115 -171.2072 -175.3577 -55.3308 65.6505 67.08 -172.8931 -51.9118 -177.665 -56.4911 60.7149 -55.5052 65.6686 -177.1254 60.7595 -178.0666 -60.8606 -0.0022 -179.8739 -176.772 3.3563 60.2344 -59.4704 -179.7329 -60.8965 179.3986 59.1361 -177.5878 62.7074 -57.5551 0.038 -179.1656 179.9144 0.7108 -150.7294 26.9973 29.2636 -153.0097 -6.996 173.3651 175.2268 -4.4121 12.4769 -173.8845 -169.6384 4.0002 -177.6979 1.4603 1.9217 -178.9201 172.6947 -4.9894 -1.138 -178.8222 1.1575 179.5205 -178.0103 0.3528 -1.5437 -179.8967 176.0696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:14,10,11,23,24,12,22,20,21,8,13,18,19,9,15,17,16,7,6,5,2,3,4,1/E:(2,3)(4,5)(8,9)(12,13)(22,23)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:48OO1OON2NCCC3CCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s5s7;s7;s7;s8;s9;s12;s1s6s13;s2s6;s16;s3s17;s4s17;s18;s19;s20s21;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;s6;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.307731 0.000000 5.364404 3.361129 0.000000 5.312124 3.329485 4.800327 0.000000 1.389530 5.086587 6.464422 6.404881 0.000000 2.337122 2.357845 3.433100 3.431910 3.519639 0.000000 3.571460 5.541239 7.591226 7.544976 2.431496 4.957621 0.000000 4.241076 6.563675 8.819480 8.055573 3.011529 5.849029 1.563240 0.000000 2.097717 4.430705 6.289922 6.244000 1.302587 3.472046 1.541540 2.565260 0.000000 4.187666 6.538353 8.063997 8.735150 2.966774 5.790838 1.552319 2.517780 2.522084 0.000000 4.662881 5.370085 7.740855 7.744469 3.774674 5.462249 1.548705 2.526560 2.586142 2.474974 0.000000 4.493251 6.291890 8.914133 7.328108 3.586589 5.751345 2.615471 1.534751 3.099007 3.931802 3.143834 0.000000 2.229679 3.072076 5.198998 5.174271 2.277498 2.500167 2.583606 3.667117 1.363928 3.618875 2.969327 3.810989 0.000000 5.615673 7.664438 10.284999 8.293332 4.701467 7.007336 3.948309 2.521873 4.481645 5.032989 4.516450 1.522108 5.266370 0.000000 1.357616 2.967117 4.481513 4.452821 2.240385 1.365814 3.626133 4.530117 2.115800 4.474809 4.292394 4.595007 1.369797 5.900379 0.000000 3.677087 1.226104 2.827670 2.827734 4.720010 1.406543 5.714142 6.679323 4.376199 6.635262 5.866967 6.447627 3.130631 7.755192 2.479912 0.000000 4.762070 2.323344 2.400015 2.400338 5.963502 2.447154 7.169736 8.090467 5.781655 8.048789 7.353377 7.791581 4.590127 9.022021 3.760484 1.487155 0.000000 5.462032 3.179156 1.363143 3.668311 6.680518 3.270223 7.932048 8.998553 6.549334 8.612893 8.111746 8.871243 5.394779 10.157106 4.549717 2.471516 1.380809 0.000000 5.436973 3.161462 3.668105 1.363174 6.652145 3.270040 7.909852 8.630670 6.527382 8.936398 8.113177 8.107696 5.382781 9.194942 4.535876 2.471265 1.380832 2.415993 0.000000 6.656512 4.432313 2.376693 4.152730 7.935805 4.510236 9.294828 10.315468 7.884855 9.976862 9.493036 10.125869 6.749746 11.357213 5.837973 3.750830 2.391273 1.394872 2.789698 0.000000 6.635934 4.419677 4.152722 2.376437 7.911910 4.510087 9.275892 9.996174 7.866622 10.257419 9.494273 9.464115 6.740162 10.505571 5.827179 3.750679 2.391302 2.789714 1.394882 2.415893 0.000000 7.170124 4.935495 3.652635 3.652634 8.483055 5.016570 9.897324 10.764984 8.465615 10.726350 10.113797 10.390865 7.329582 11.514705 6.380482 4.248383 2.761228 2.415959 2.416079 1.394737 1.394952 0.000000 6.198061 3.467021 1.425740 5.523676 7.123052 4.295562 7.834245 9.165643 6.714294 8.279599 7.715998 9.292257 5.551450 10.734562 5.160420 3.436735 3.241141 2.378201 4.470279 3.212156 4.964398 4.451075 0.000000 6.139936 3.427444 5.523633 1.425776 7.053726 4.292678 7.775950 8.247894 6.658398 9.079426 7.717591 7.379967 5.520222 8.333723 5.127374 3.435451 3.241401 4.471414 2.378092 4.966068 3.213182 4.452931 5.932508 0.000000 4.071568 7.076503 9.056502 8.329529 2.773840 6.003161 2.185686 1.098831 2.829514 2.701671 3.475164 2.148557 4.093623 2.704168 4.681404 7.011006 8.355819 9.230017 8.879103 10.510129 10.203331 10.950864 9.541543 8.681580 0.000000 5.289841 7.413120 9.717724 9.048114 4.015345 6.866230 2.187584 1.098609 3.508104 2.731662 2.708582 2.156036 4.570889 2.744137 5.542802 7.630528 9.069303 9.956001 9.633210 11.293545 11.010046 11.772638 9.966667 9.151442 1.753051 0.000000 4.250675 6.222656 7.443316 8.692643 3.271163 5.587260 2.199430 3.491340 2.759495 1.096521 2.753615 4.786585 3.562055 6.007543 4.380598 6.342364 7.720554 8.133420 8.734995 9.498377 10.018296 10.359834 7.565917 9.061476 3.720760 3.749999 0.000000 4.009554 7.039764 8.312969 8.964152 2.730694 5.932752 2.206413 2.764967 2.797589 1.096220 3.457320 4.207532 4.047313 5.123217 4.618885 6.953992 8.297586 8.839351 9.154410 10.160831 10.436042 10.891803 8.687015 9.450797 2.489465 3.080510 1.766834 0.000000 5.254161 7.396388 9.039712 9.663365 3.991934 6.822072 2.201592 2.767499 3.489169 1.096175 2.679786 4.228787 4.541811 5.162139 5.504769 7.597001 9.035993 9.611471 9.912228 10.987145 11.251173 11.739766 9.160475 9.913306 3.044990 2.524544 1.772428 1.766239 0.000000 5.633387 6.412286 8.788929 8.772105 4.611900 6.553776 2.199058 2.727750 3.535767 2.729229 1.096205 3.448565 4.056751 4.587506 5.362636 6.953151 8.438239 9.190401 9.181972 10.573003 10.565693 11.197072 8.702500 8.678566 3.700180 2.447912 3.134991 3.727388 2.471706 0.000000 4.788916 4.908921 7.645748 7.114239 4.093842 5.270357 2.206230 2.838745 2.854463 3.460261 1.095123 2.879094 2.894780 4.274499 4.226730 5.513238 6.976083 7.858869 7.603071 9.207776 8.990469 9.711719 7.608459 6.939184 3.867046 3.129298 3.757840 4.350155 3.717771 1.768139 0.000000 4.796611 5.030174 7.157615 7.762251 4.081899 5.322001 2.196973 3.495576 2.869293 2.698584 1.096645 4.168110 2.956581 5.584588 4.267595 5.599286 7.061936 7.670394 7.960458 9.060405 9.307258 9.797267 6.995155 7.748499 4.331734 3.703241 2.519034 3.740201 2.977913 1.767802 1.763025 0.000000 3.730968 5.598867 8.163825 6.342959 3.087052 4.882680 2.857915 2.177728 2.750179 4.254924 3.544397 1.094955 3.278231 2.138324 3.822176 5.623676 6.898170 8.019329 7.142650 9.228398 8.477709 9.431112 8.652223 6.494336 2.525091 3.072464 4.986214 4.433567 4.788277 4.118248 3.180889 4.423171 0.000000 5.070720 6.080755 8.950729 7.310643 4.267619 5.964759 2.887764 2.173466 3.485890 4.292044 2.835301 1.094806 3.912980 2.139681 4.889486 6.437927 7.804223 8.903468 8.114543 10.168953 9.485905 10.429025 9.180483 7.160729 3.063268 2.502759 5.035829 4.801698 4.483171 3.063418 2.277626 3.853815 1.764801 0.000000 3.275666 2.609226 5.170917 5.166638 3.318051 2.950171 2.996088 4.126292 2.224855 4.083524 2.797883 4.141918 1.079018 5.640365 2.202114 3.089239 4.569856 5.375753 5.373296 6.739510 6.737568 7.325957 5.267488 5.259690 4.764879 4.888151 3.932385 4.724496 4.861507 3.872706 2.501161 2.607628 3.732103 3.949830 0.000000 5.464035 8.074173 10.450574 8.517296 4.540768 7.101422 4.242020 2.784197 4.627708 5.141110 5.115602 2.170212 5.551234 1.094613 5.988976 8.005739 9.219438 10.321154 9.384953 11.490001 10.656997 11.642372 11.021003 8.723058 2.510434 3.114332 6.149005 4.994967 5.340276 5.243537 5.019462 6.143549 2.494142 3.060118 6.102936 0.000000 6.459401 8.419768 11.081586 9.267372 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3.503093 4.234059 3.857211 5.159135 4.557416 6.689002 8.081978 8.542183 9.205117 9.922170 10.501076 10.815129 8.511882 9.412431 2.501517 2.988420 1.790486 0.000000 5.451415 6.948330 8.967127 9.630303 4.217660 6.796266 2.199404 2.790560 3.462639 1.106239 2.752877 4.231689 4.417424 5.203543 5.494642 7.418020 8.894775 9.583252 9.837722 10.973081 11.198764 11.705621 9.907453 9.613460 3.138227 2.478869 1.792042 1.794713 0.000000 5.711504 6.403163 9.192977 8.713119 4.612056 6.659864 2.186100 2.739913 3.480701 2.821633 1.105639 3.326111 4.109064 4.544822 5.421064 7.066512 8.563809 9.529882 9.244474 10.906425 10.659098 11.409857 10.372404 8.704316 3.760601 2.537922 3.235601 3.812501 2.588899 0.000000 4.725435 5.198428 8.019553 7.285416 3.917973 5.407520 2.215729 2.901923 2.762617 3.511941 1.103758 2.868741 3.051532 4.335913 4.278029 5.784967 7.233468 8.252077 7.854247 9.603231 9.263457 10.047648 9.276034 7.463594 3.888906 3.310504 3.789814 4.379343 3.804981 1.789413 0.000000 4.910571 4.768706 7.850744 7.164287 4.179770 5.351301 2.207999 3.531633 2.835136 2.722382 1.105333 4.172246 2.877171 5.635282 4.263707 5.550632 7.038756 8.064433 7.674932 9.410622 9.080431 9.854176 9.097535 7.060524 4.359823 3.772434 2.536899 3.764818 3.000921 1.785359 1.787044 0.000000 3.791677 6.377347 7.682261 8.338676 2.817266 5.406661 2.859105 2.177227 2.815663 4.291625 3.428390 1.106784 3.768130 2.177393 4.228937 6.363478 7.646631 8.274039 8.555562 9.618823 9.860921 10.337625 8.662179 8.983397 2.531165 3.091301 5.017677 4.489337 4.801091 3.940414 3.014010 4.358767 0.000000 5.212385 6.992804 9.028788 8.953404 4.115444 6.557284 2.905728 2.189643 3.590416 4.296594 2.786550 1.107798 4.471968 2.176332 5.341801 7.277047 8.651975 9.475132 9.401914 10.831901 10.767153 11.415930 10.122187 9.382830 3.091738 2.523977 5.052863 4.807543 4.434111 2.858748 2.307096 3.850364 1.779780 0.000000 3.329858 2.494076 5.525343 5.046893 3.375386 3.014672 3.076813 4.447949 2.281960 3.777758 2.895784 4.819698 1.083296 6.342572 2.206446 3.133210 4.630021 5.653939 5.363730 6.998973 6.767137 7.468719 6.850542 5.203460 4.935219 5.184585 3.361046 4.407738 4.606746 3.962437 2.897143 2.426092 4.416695 4.772518 0.000000 5.442247 8.730203 9.479486 10.795757 4.246581 7.499066 4.283148 2.823100 4.660682 5.216039 5.150841 2.196148 5.931767 1.106246 6.286567 8.621822 9.867737 10.296361 10.897265 11.626714 12.161578 12.493920 10.211098 11.458311 2.556687 3.180166 6.222520 5.051164 5.426300 5.243728 5.052320 6.192393 2.532952 3.101975 6.679189 0.000000 6.517287 9.197974 10.608557 11.291043 5.200257 8.375405 4.308967 2.822868 5.166522 5.207668 4.746209 2.201295 6.406538 1.107062 7.089698 9.326018 10.676764 11.294557 11.586347 12.659890 12.920660 13.412476 11.483116 11.785760 3.100132 2.612674 6.240804 5.321451 5.087711 4.482135 4.670155 5.844143 3.106539 2.548936 6.924592 1.786943 0.000000 6.160407 8.839856 10.029695 10.617936 5.116670 7.872392 4.826697 3.526987 5.233589 6.056575 5.199238 2.203577 6.275921 1.105689 6.740396 8.834907 10.060464 10.652296 10.909861 11.953594 12.182201 12.662248 10.908235 11.289829 3.774970 3.815406 6.984934 6.180905 6.202754 5.227684 4.773667 6.276917 2.530665 2.518989 6.841522 1.787219 1.787769 0.000000 2.477907 3.218158 1.839663 4.669641 3.929382 1.031085 5.783208 6.625929 4.262713 6.368887 6.407569 6.761484 3.423049 7.907317 2.080997 2.083743 2.572726 2.563901 3.949188 3.918761 4.935815 4.922447 3.061617 5.612180 6.493052 7.667012 6.098960 6.310756 7.456827 7.496788 6.266432 6.272972 5.862415 7.191844 4.000074 7.765623 8.821312 8.244563 0.000000 6.842146 5.834603 2.727324 5.314868 8.307106 5.066523 10.103069 11.042085 8.616497 10.497424 10.577391 11.156776 7.585408 12.265776 6.396273 4.776019 3.479046 2.184147 3.921813 1.092684 3.430919 2.171339 2.529906 6.225727 10.874753 12.065406 10.002840 10.405033 11.578782 11.676245 10.411350 10.220730 10.213265 11.526073 7.822542 12.077748 13.217135 12.505861 4.426521 0.000000 8.171713 4.994061 5.317383 2.604071 9.409721 5.855990 10.382338 11.525782 9.127113 11.007790 10.207065 11.434270 7.750742 12.757220 7.104317 4.697122 3.457646 3.909033 2.162254 3.443847 1.094040 2.186240 6.202305 3.192278 11.778353 12.441181 10.388959 11.350023 11.935722 11.237162 9.820442 9.652710 10.583193 11.385173 7.429097 12.947694 13.625409 12.856647 5.947415 4.344520 0.000000 8.407936 6.194400 4.631315 4.579561 9.817793 6.259205 11.262021 12.321255 9.851549 11.761338 11.416133 12.320300 8.607691 13.537989 7.638814 5.461688 3.958271 3.428923 3.437953 2.170802 2.172983 1.095094 4.922420 5.323913 12.351004 13.310940 11.172898 11.875208 12.785593 12.500591 11.131530 10.937242 11.390722 12.486507 8.558570 13.525232 14.473258 13.687256 5.941435 2.492231 2.526585 0.000000 5.827550 5.898141 2.126736 6.452981 7.204936 4.636057 9.143753 10.033428 7.697795 9.283738 9.894921 10.394768 6.918317 11.436454 5.690542 4.816067 4.102647 2.785038 5.126883 2.857956 5.166896 4.200135 1.105309 7.212285 9.687285 11.015546 8.818879 8.993239 10.370761 10.951654 9.936811 9.586611 9.537417 10.931837 7.358290 11.102350 12.327088 11.841849 3.853786 2.352317 6.205741 4.716971 0.000000 4.577801 5.894374 2.047947 6.918247 5.916414 4.044990 8.103312 8.786937 6.651914 8.313843 9.040248 9.109571 6.141076 10.013092 4.828071 4.741281 4.463509 3.347666 5.743390 3.940441 6.107729 5.347424 1.099509 7.814586 8.324541 9.794108 8.036746 7.903497 9.410955 10.070911 9.079863 8.914076 8.242422 9.762799 6.809527 9.579950 10.921227 10.419923 3.100938 3.624677 7.193370 6.018436 1.805039 0.000000 5.630353 6.185329 2.131124 6.446734 7.081079 4.569606 9.235588 9.930289 7.721140 9.641407 9.996363 10.038132 7.012428 10.956745 5.659075 4.948432 4.171640 2.823270 5.164479 2.864899 5.184541 4.208419 1.105928 7.509711 9.574575 10.986036 9.343114 9.353817 10.747592 11.073268 9.868583 9.846382 9.072593 10.592124 7.556349 10.599514 11.935505 11.214252 3.616264 2.316377 6.203764 4.706935 1.814074 1.805324 0.000000 7.663442 3.613182 6.718196 2.061030 8.416648 5.642046 8.447463 9.712715 7.618917 9.107453 7.768079 9.651095 6.224653 11.108530 6.303445 4.335732 4.316409 5.642581 3.329746 6.113605 4.072666 5.443163 8.065143 1.100319 10.279730 10.412566 8.451954 9.775882 9.803590 8.625602 7.361675 7.065723 9.063349 9.293401 5.446598 11.578290 11.772021 11.250425 6.342510 7.199272 3.848778 6.179303 8.237269 8.743781 8.426163 0.000000 7.968485 3.901039 6.126912 2.138975 8.914620 5.735858 9.252530 10.587457 8.269213 9.726770 8.798167 10.676089 6.829101 12.141460 6.651478 4.335814 3.847670 4.909247 2.712004 5.085467 3.014828 4.270671 7.306841 1.108300 11.012101 11.341010 8.968989 10.261837 10.510437 9.720079 8.531476 8.039470 10.027706 10.466582 6.176851 12.482447 12.849039 12.360840 6.244777 6.110046 2.755502 4.887034 7.265072 8.105546 7.681355 1.808817 0.000000 6.576972 2.364346 5.566160 2.115195 7.361633 4.537062 7.498867 8.879742 6.599722 7.936183 7.032157 9.068076 5.173438 10.568277 5.201354 3.186271 3.352990 4.646102 2.808039 5.307081 3.801703 4.946383 6.900446 1.102858 9.334247 9.591472 7.175107 8.514858 8.696712 7.949090 6.845238 6.242029 8.499564 8.862030 4.439365 10.926309 11.219966 10.869849 5.253915 6.352913 3.995169 5.818121 6.979162 7.500563 7.450003 1.808360 1.823624 0.000000 0.4486790 0.0992620 0.0886439 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= 274 274 275 275 275 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 14793 LenP2D= 44946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.71D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1108.67026809498 -1108.61483535334 0.055432741638 -1108.99556885049 -0.380733497147 -1109.06653773210 -0.070968881615 -1109.17610616631 -0.109568434210 -1109.18197107390 -0.005864907587 -1109.18308935239 -0.001118278492 -1109.18323664930 -0.000147296907 -1109.18325787435 -0.000021225052 -1109.18320964793 0.000048226424 -1109.18320895671 0.000000691216 -1109.18321023437 -0.000001277656 -1109.18321037081 -0.000000136446 -1109.18321039905 -0.000000028240 -1109.18321039977 -0.000000000715 -1109.18321039991 -0.000000000141 -1109.18321039990 0.000000000009 -1109.18321039989 0.000000000006 -1109.18321040 18 1.105754251617e+03 -6.750595382120e+03 2.454494899548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878307838. IVT= 272662 IEndB= 272662 NGot= 2818572288 MDV= 1952333091 LenX= 1952333091 LenY= 1952249706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32758061e+00 1.53582023e-01 1.10366527e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.047929261 0.006714157 -0.048277138 0.033772003 -0.004874311 0.051298986 0.022793988 -0.021196590 -0.023799106 0.027671708 0.014054249 -0.023384951 0.029238582 -0.002498272 -0.039027564 -0.018523313 0.002295907 -0.001922187 0.014488522 -0.005338448 0.003159085 -0.009770712 0.001093181 -0.003566591 0.103206209 -0.011449978 0.056565982 -0.002329313 -0.000596804 -0.006307825 -0.011763962 0.003221109 -0.002567913 0.002581386 -0.003503631 -0.000618609 -0.040529705 0.004203584 0.025748973 0.000364919 0.004757626 0.000327947 -0.018199075 0.001183804 0.022819768 -0.011308373 0.003220079 -0.040308823 0.032684303 -0.005688301 -0.009507568 -0.028851753 0.005129309 -0.002918681 -0.028915768 0.003367403 -0.002984968 -0.015439996 -0.007592560 -0.002051039 -0.012885874 0.010966603 -0.001915320 -0.006322159 0.001003629 -0.003109642 -0.000700191 -0.009835123 0.017843518 0.001896487 0.009761871 0.018163641 -0.000995060 -0.001284804 -0.006536739 0.004866726 -0.003256273 0.004801409 -0.003856369 -0.004760752 0.001916545 -0.000617180 0.001141606 -0.005790017 0.005144572 0.000697201 0.004408484 0.005662282 -0.000237761 -0.001138902 -0.002420525 0.005862325 0.003303117 -0.003342621 -0.005532890 0.001684312 -0.007849694 -0.001047547 -0.002449867 -0.002660770 0.000017977 0.008163582 0.000413301 0.000002114 0.001741078 0.001746377 0.000020939 -0.007074545 0.007370305 -0.000305545 0.002304140 -0.000331255 0.007845872 0.000706948 -0.007192979 0.000721344 -0.003794332 -0.000888288 -0.006276801 -0.000372394 0.000808542 0.006381354 -0.000313903 -0.005738699 0.000789591 -0.001725361 0.003267058 0.005298619 0.006608601 0.002664548 -0.004091488 -0.003091236 -0.008630444 -0.001040744 0.004894540 0.003747731 0.003140130 -0.002970924 -0.008059066 0.003622650 0.004887761 0.001662856 -0.006105615 0.006177725 0.103206209 0.016554217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1109.23221439338 -1109.23227926446 -0.000064871087 -1109.23257490717 -0.000295642702 -1109.23257080748 0.000004099691 -1109.23257595206 -0.000005144581 -1109.23257600240 -0.000000050342 -1109.23257607971 -0.000000077313 -1109.23257610039 -0.000000020677 -1109.23257610050 -0.000000000110 -1109.23257610059 -0.000000000093 -1109.23257610056 0.000000000035 -1109.23257610 11 1.103867537665e+03 -6.651904413765e+03 2.406765921428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878307838. IVT= 272662 IEndB= 272662 NGot= 2818572288 MDV= 1952333091 LenX= 1952333091 LenY= 1952249706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830587 -18.825432 -18.775027 -18.744164 -14.045824 -14.031448 -10.018910 -9.999105 -9.995577 -9.979373 -9.974931 -9.938824 -9.934875 -9.932233 -9.930936 -9.926162 -9.919652 -9.916599 -9.899158 -9.878799 -9.878530 -9.878337 -9.875300 -9.869089 -1.023542 -0.998442 -0.962528 -0.950718 -0.866848 -0.796656 -0.792848 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0.240985 0.245460 0.253521 0.257960 0.264682 0.269769 0.272367 0.274222 0.278179 0.280340 0.285267 0.290275 0.290395 0.305246 0.311399 0.313303 0.316216 0.321923 0.330940 0.331683 0.335771 0.343560 0.347696 0.351063 0.365252 0.369677 0.375483 0.377463 0.382279 0.387001 0.387928 0.392923 0.395710 0.412641 0.414077 0.422070 0.425319 0.426928 0.432116 0.439020 0.444458 0.449674 0.457328 0.474687 0.481797 0.493251 0.498640 0.506655 0.519552 0.525832 0.530787 0.542908 0.546393 0.566561 0.582769 0.589491 0.599736 0.607201 0.609942 0.622578 0.635523 0.639447 0.662484 0.668780 0.671110 0.689816 0.705755 0.730690 0.749097 0.751448 0.761804 0.780565 0.790593 0.799195 0.812803 0.853603 0.861558 0.877963 0.890910 0.902441 0.906390 0.912107 0.919711 0.936279 0.943782 0.952167 0.961739 0.971101 0.989209 0.998057 1.013461 1.024011 1.029747 1.041679 1.050416 1.058281 1.073355 1.079334 1.087710 1.094557 1.100719 1.108065 1.111832 1.124845 1.138165 1.146895 1.152819 1.159191 1.161911 1.179532 1.188827 1.195396 1.205067 1.218647 1.242444 1.255509 1.281886 1.290640 1.329001 1.347739 1.412671 1.425887 1.443570 1.462477 1.493440 1.673189 1.744024 1.763664 1.781029 22.274626 22.394558 22.487896 22.513278 22.519618 22.534151 22.566113 22.575622 22.586715 22.613873 22.638092 22.648917 22.660780 22.685529 22.688001 22.718767 22.747492 22.766404 31.501542 31.529587 41.513782 41.520580 41.552695 41.577683 29.116102 29.116617 29.117152 29.116975 22.043101 22.047496 15.957103 15.955553 15.956047 15.956239 15.958388 15.952881 15.958574 15.952612 15.955606 15.954143 15.959612 15.953958 15.952860 15.956217 15.957449 15.956288 15.958378 15.957697 2.378209 2.527215 2.439604 2.541501 2.205034 1.766762 1.883291 1.603201 1.629715 1.788859 1.778691 1.386655 1.673268 1.655501 1.458031 1.578198 1.429537 1.589397 1.653730 1.713740 1.549545 1.531868 1.385156 1.645772 1.600703 1.476365 1.418858 1.599773 1.233568 1.396286 1.386824 1.339315 1.368289 1.277656 1.234550 1.353816 1.156760 1.094027 1.245118 1.303924 1.371035 1.913212 1.416379 1.379774 1.503151 1.242142 1.377529 1.271329 1.826209 1.229442 1.842323 1.202985 1.472020 1.707296 1.667868 1.369209 1.288835 1.362532 1.934375 1.752364 1.737086 1.984504 1.939001 2.357695 1.740114 1.830255 1.675161 1.965959 1.951077 2.036751 2.986742 1.834130 1.986185 1.245482 1.645875 1.183184 1.821386 1.207420 1.612502 1.281900 1.409987 1.292778 1.198543 1.644676 1.079895 1.513059 1.278709 1.269189 1.506157 1.342105 1.169964 1.667843 1.208086 1.581267 1.775843 1.308066 1.238910 1.173163 1.049636 1.129430 1.228326 1.438043 1.674058 1.315548 1.113229 1.263733 1.412162 1.627421 1.279496 1.325201 1.653119 1.409344 1.166756 1.670519 1.714470 1.412767 1.461046 1.538982 1.621605 1.715562 1.701116 1.704572 1.546857 1.599623 1.900708 1.729807 1.445162 1.618289 1.361966 1.973292 1.544992 1.575811 1.636200 1.991631 1.523338 1.782308 1.618420 1.797246 1.580827 1.810641 2.059739 1.979987 2.077473 1.938842 2.189867 2.149550 1.907619 2.252810 1.966971 2.069421 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13261 0.85898 0.97527 0.91230 0.95751 1.21774 1.17183 0.23761 0.42190 0.36249 1.13250 0.85919 0.97113 0.87264 1.28547 1.04810 1.04603 0.41573 0.36379 0.25812 1.13227 0.85946 0.93473 0.90866 1.16692 1.08838 1.18897 0.40940 0.28590 0.37546 1.13230 0.85946 0.93904 0.90960 1.33815 1.11707 0.98155 0.45330 0.35665 0.19899 1.16040 0.82952 0.93883 0.86948 0.70710 0.98628 1.01401 0.08221 0.29085 0.20342 1.15912 0.83107 0.82723 0.73661 0.96216 1.12153 1.05294 0.10789 0.38777 0.22483 1.17438 0.81390 0.72407 0.53868 0.84140 0.86411 0.86401 0.02499 -0.05315 -0.02077 1.17432 0.81415 0.72382 0.65191 0.86966 0.89384 0.88621 0.14311 0.13593 0.08919 1.17446 0.81380 0.77268 0.41343 0.93407 0.78407 0.83485 -0.11568 0.19317 -0.00281 1.17428 0.81422 0.72549 0.71295 0.91802 0.87323 0.90470 0.22356 0.16081 0.21131 1.17425 0.81427 0.72352 0.72329 0.92214 0.88918 0.89549 0.22636 0.17528 0.20810 1.17428 0.81426 0.72285 0.61951 0.89695 0.87967 0.88147 0.14716 0.14213 0.10856 1.17424 0.81409 0.74122 0.54921 0.86656 0.87295 0.92771 0.03271 0.25260 0.23797 1.17426 0.81436 0.72446 0.69027 0.88670 0.91750 0.89417 0.17740 0.23422 0.18711 1.17440 0.81406 0.78061 0.24245 0.84941 0.83819 0.84230 -0.05911 0.14918 0.08082 1.17451 0.81395 0.78520 0.27049 0.89141 0.77127 0.82591 0.08826 0.15508 0.06309 1.17427 0.81383 0.74213 0.51177 0.88983 0.87718 0.86015 0.00013 0.03281 0.12337 1.17447 0.81379 0.77177 0.35461 0.89003 0.80560 0.82541 -0.05751 0.04087 0.07527 1.17448 0.81382 0.77132 0.36114 0.92231 0.78893 0.80421 -0.01475 0.00077 0.11537 1.17429 0.81412 0.74521 0.53316 0.89403 0.89273 0.86065 0.05811 0.17555 0.22935 1.17435 0.81408 0.75020 0.54316 0.90831 0.88902 0.83373 0.08311 0.18681 0.19827 1.17442 0.81410 0.75646 0.53248 0.94237 0.85175 0.80701 0.13358 0.05895 0.12934 1.17436 0.81430 0.74926 0.69169 0.95055 0.80571 0.87431 0.20310 0.11930 0.14172 1.17439 0.81429 0.74956 0.69225 0.97127 0.98702 0.66297 0.18254 0.22196 0.05990 0.51194 0.27327 0.51357 0.30149 0.51078 0.27095 0.51037 0.25786 0.51085 0.27686 0.51070 0.27260 0.51161 0.25663 0.51220 0.27750 0.51347 0.25794 0.51638 0.28166 0.50406 0.19441 0.51059 0.27301 0.51109 0.28529 0.51148 0.27429 0.46914 0.14741 0.51503 0.23875 0.51134 0.23554 0.51490 0.25263 0.51098 0.25513 0.51151 0.23368 0.51114 0.25835 0.51405 0.25548 0.51369 0.28319 0.50716 0.22684 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 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.248243 -0.252700 -0.350152 -0.286109 -0.082087 -0.411150 0.228379 -0.382139 0.197949 -0.718566 -0.751876 -0.386844 -0.469266 -0.700453 0.287689 0.160837 -0.025461 0.305700 0.262395 -0.377204 -0.381030 -0.200442 -0.524283 -0.516153 0.214789 0.184946 0.218264 0.231766 0.212280 0.216704 0.231765 0.210301 0.228590 0.201964 0.301526 0.216405 0.203616 0.214230 0.383450 0.246226 0.253114 0.232471 0.233895 0.254804 0.230513 0.230470 0.203116 0.266004 0.00000 -2.02239598e+00 -7.79298865e-01 1.28167115e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1404 -1.9808 0.0326 5.5089 -114.9550 -140.5513 -137.2262 12.2600 12.4119 8.1213 15.9558 -9.6405 -6.3153 12.2600 12.4119 8.1213 -208.0881 -57.7186 -84.4574 -50.5223 -20.9897 -11.3867 -59.0128 -5.4057 -40.1886 -46.7242 -12248.0150 -1492.0624 -1723.7083 68.7497 319.9613 144.0377 -303.1862 78.2018 -288.5402 -2408.3683 -2422.7685 -477.9129 36.7916 54.6012 13.4925 0 -1109.2325761 4.493E-9 2.562E-5 11.8627712,-7.1674651,-4.695306,9.1149938,9.2279354,6.0380096 C01 [X(C18H24N2O4)] -2.022396 -0.7792989 0.0128167 @ -0.000024367 -0.000002481 -0.000038412 -0.000014514 -0.000006812 -0.000004398 -0.000069115 -0.000015962 -0.000000672 0.000034704 0.000070564 -0.000048440 0.000037257 0.000006045 -0.000026274 -0.000029751 -0.000065181 -0.000025030 -0.000018624 -0.000019925 0.000038469 -0.000019651 0.000003728 -0.000013006 0.000025720 -0.000031524 -0.000012679 0.000019028 0.000041127 -0.000012660 0.000008180 0.000013523 0.000009907 -0.000003082 0.000013502 0.000011632 -0.000011800 -0.000016729 0.000035323 -0.000008533 -0.000013312 0.000006491 -0.000029762 0.000038659 0.000033174 -0.000008686 0.000036889 -0.000019273 0.000040428 0.000031424 0.000038198 0.000042523 -0.000085757 -0.000060559 -0.000057641 -0.000054456 -0.000031261 -0.000032582 0.000039802 0.000042974 0.000019508 -0.000005635 0.000013822 -0.000004674 -0.000020878 -0.000019808 0.000046023 0.000096620 -0.000016570 -0.000031536 -0.000020316 0.000082826 0.000003185 -0.000009738 0.000002512 0.000005255 0.000008988 0.000008583 -0.000006628 0.000000532 0.000002387 0.000005875 -0.000005179 0.000006792 -0.000001778 -0.000002867 -0.000012857 -0.000003557 0.000002391 0.000010862 0.000002234 0.000000056 0.000005476 0.000000072 0.000001178 -0.000009328 0.000008940 -0.000003654 0.000017788 0.000002738 0.000006790 0.000003402 0.000005869 0.000022628 -0.000010968 0.000005710 0.000010699 -0.000004155 0.000005975 -0.000003542 0.000001476 0.000001730 0.000004521 0.000007687 0.000031332 -0.000000265 0.000022515 -0.000002647 -0.000017429 -0.000005019 0.000002647 0.000003960 -0.000004112 0.000003834 -0.000004195 -0.000011682 -0.000009291 -0.000003238 0.000014513 0.000000825 -0.000009188 -0.000004386 0.000009127 -0.000024513 -0.000001156 0.000006526 -0.000008224 -0.000007840 0.000004093 -0.000001164 -0.000012607 0.000008881 -0.000001458 -0.000003657 308.20359999999977 AuxInfo=1/0/N:14,10,11,23,24,12,22,20,21,8,13,18,19,9,15,17,16,7,6,5,2,3,4,1/E:(2,3)(4,5)(8,9)(12,13)(22,23)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:48OO1OON2NCCC3CCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s5s7;s7;s7;s8;s9;s12;s1s6s13;s2s6;s16;s3s17;s4s17;s18;s19;s20s21;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;s6;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000158167 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:14,10,11,23,24,12,22,20,21,8,13,18,19,9,15,17,16,7,6,5,2,3,4,1/E:(2,3)(4,5)(8,9)(12,13)(22,23)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:48OO1OON2NCCC3CCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s5s7;s7;s7;s8;s9;s12;s1s6s13;s2s6;s16;s3s17;s4s17;s18;s19;s20s21;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;s6;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12029.inp" -scrdir="/scratch/" chk=000158167-Freq.chk nprocshared=12 mem=21GB #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 000158167 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000053 0.100867 0.024899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.573420e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2032.0383303956 288 672 288 89 89 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 48 48 48 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 0 308.20359999999977 AuxInfo=1/0/N:14,10,11,23,24,12,22,20,21,8,13,18,19,9,15,17,16,7,6,5,2,3,4,1/E:(2,3)(4,5)(8,9)(12,13)(22,23)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:48OO1OON2NCCC3CCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s5s7;s7;s7;s8;s9;s12;s1s6s13;s2s6;s16;s3s17;s4s17;s18;s19;s20s21;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;s6;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.217502 0.000000 4.148495 4.113430 0.000000 6.398085 2.786218 4.870813 0.000000 1.485225 5.030563 5.601472 7.418134 0.000000 2.340027 2.326105 2.624066 4.180193 3.609174 0.000000 3.717842 5.502047 7.477895 8.041431 2.497170 5.101350 0.000000 4.302616 6.804690 8.372563 9.207877 2.874266 6.084519 1.562839 0.000000 2.247744 4.394604 5.979810 6.915127 1.358498 3.625928 1.529659 2.547767 0.000000 4.385461 6.052219 7.871017 8.767464 3.228006 5.738308 1.560967 2.534277 2.492290 0.000000 4.721919 5.359285 8.105279 7.710417 3.760985 5.558928 1.551844 2.566294 2.524262 2.532758 0.000000 4.581265 7.017242 8.580425 9.103087 3.374927 6.243003 2.635267 1.545351 3.169959 3.962719 3.112406 0.000000 2.286306 2.956860 5.089346 5.511190 2.331107 2.566447 2.665858 3.888640 1.440772 3.450561 3.016587 4.284465 0.000000 5.657466 8.482320 9.691649 10.490616 4.445470 7.512740 3.990034 2.559684 4.548523 5.087633 4.548016 1.544447 5.739207 0.000000 1.399448 2.837293 3.817298 5.155540 2.328106 1.386069 3.739718 4.711673 2.245005 4.439950 4.338059 4.976952 1.387335 6.280840 0.000000 3.673092 1.267510 2.906832 2.901615 4.792565 1.402718 5.834423 6.991158 4.500873 6.422715 5.975242 7.142036 3.169835 8.510064 2.464731 0.000000 4.785478 2.443309 2.418670 2.464235 6.070717 2.466342 7.317063 8.421174 5.939040 7.882912 7.472775 8.498774 4.655557 9.806688 3.784915 1.508147 0.000000 5.024027 3.708790 1.410923 3.735197 6.443893 2.984057 8.047359 9.054914 6.585133 8.519135 8.429779 9.176402 5.465706 10.381078 4.351577 2.597237 1.434913 0.000000 6.057522 2.955424 3.712296 1.402737 7.264540 3.729103 8.261278 9.406490 6.978903 8.885679 8.185905 9.389111 5.612448 10.732271 4.949876 2.536371 1.431370 2.441796 0.000000 6.391020 4.883009 2.466020 4.223947 7.830407 4.388607 9.457531 10.460414 7.996778 9.911575 9.807326 10.545778 6.864029 11.725752 5.761048 3.887954 2.488505 1.412197 2.829293 0.000000 7.231570 4.337643 4.225715 2.410944 8.518994 4.924229 9.641457 10.766960 8.324761 10.230898 9.599412 10.730876 6.981797 12.037096 6.225031 3.845547 2.481038 2.816222 1.415346 2.444630 0.000000 7.371269 5.125875 3.742602 3.701635 8.762598 5.185192 10.169737 11.237928 8.765095 10.683469 10.323898 11.252516 7.513761 12.490440 6.560221 4.367200 2.863199 2.437959 2.444474 1.411172 1.406292 0.000000 5.032752 5.551325 1.467538 6.187462 6.455567 3.967857 8.523515 9.311805 7.036077 8.804961 9.306055 9.564920 6.317920 10.554965 5.006794 4.366716 3.770661 2.482172 4.923713 2.871412 5.129846 4.282498 0.000000 7.141112 3.031539 5.801119 1.477695 8.014498 4.989198 8.274491 9.579575 7.319148 8.839197 7.778208 9.619793 5.885290 11.084637 5.795035 3.610839 3.426400 4.696947 2.455256 5.150235 3.234652 4.540068 7.107686 0.000000 4.042999 7.142541 8.164298 9.592137 2.568803 6.102733 2.181477 1.107562 2.751052 2.747509 3.512292 2.168466 4.188430 2.750673 4.748926 7.162208 8.531291 8.997889 9.634246 10.391183 10.947840 11.284634 8.957682 10.043938 0.000000 5.359218 7.628141 9.393598 10.066490 3.914762 7.088063 2.172336 1.110163 3.483251 2.687442 2.815115 2.178936 4.767515 2.804139 5.708407 7.923027 9.383337 10.058967 10.330769 11.469093 11.709387 12.222232 10.333054 10.331604 1.782444 0.000000 4.463154 5.442612 7.471814 8.196749 3.606801 5.410899 2.215160 3.512922 2.725032 1.105395 2.803322 4.823765 3.233821 6.068625 4.246174 5.915211 7.352928 8.027325 8.307498 9.388502 9.632184 10.106821 8.444471 8.138759 3.753968 3.727613 0.000000 4.203106 6.506697 7.732888 9.243055 3.019605 5.837877 2.206602 2.751533 2.762270 1.104449 3.503093 4.234060 3.857211 5.159136 4.557416 6.689001 8.081978 8.542183 9.205117 9.922169 10.501076 10.815129 8.511881 9.412431 2.501517 2.988420 1.790486 0.000000 5.451415 6.948330 8.967128 9.630303 4.217660 6.796266 2.199405 2.790560 3.462640 1.106239 2.752877 4.231690 4.417425 5.203543 5.494642 7.418020 8.894775 9.583253 9.837722 10.973081 11.198765 11.705621 9.907453 9.613460 3.138226 2.478869 1.792042 1.794714 0.000000 5.711504 6.403163 9.192978 8.713120 4.612057 6.659864 2.186099 2.739912 3.480701 2.821633 1.105639 3.326111 4.109064 4.544822 5.421064 7.066512 8.563809 9.529882 9.244475 10.906425 10.659099 11.409857 10.372404 8.704317 3.760601 2.537921 3.235601 3.812501 2.588899 0.000000 4.725435 5.198428 8.019553 7.285416 3.917973 5.407520 2.215728 2.901922 2.762617 3.511941 1.103757 2.868741 3.051531 4.335912 4.278029 5.784966 7.233467 8.252078 7.854247 9.603230 9.263457 10.047648 9.276033 7.463594 3.888905 3.310504 3.789813 4.379342 3.804981 1.789413 0.000000 4.910571 4.768706 7.850745 7.164287 4.179771 5.351301 2.208000 3.531634 2.835136 2.722383 1.105333 4.172247 2.877171 5.635282 4.263707 5.550631 7.038755 8.064434 7.674932 9.410622 9.080431 9.854176 9.097535 7.060524 4.359823 3.772434 2.536900 3.764818 3.000922 1.785359 1.787044 0.000000 3.791676 6.377347 7.682261 8.338675 2.817266 5.406661 2.859105 2.177227 2.815663 4.291627 3.428390 1.106785 3.768130 2.177393 4.228937 6.363477 7.646630 8.274039 8.555562 9.618822 9.860921 10.337624 8.662179 8.983396 2.531166 3.091302 5.017678 4.489337 4.801091 3.940414 3.014010 4.358768 0.000000 5.212385 6.992804 9.028788 8.953405 4.115444 6.557284 2.905727 2.189642 3.590416 4.296594 2.786550 1.107797 4.471968 2.176331 5.341801 7.277047 8.651975 9.475133 9.401915 10.831901 10.767154 11.415930 10.122188 9.382831 3.091738 2.523977 5.052863 4.807543 4.434111 2.858748 2.307096 3.850364 1.779781 0.000000 3.329857 2.494076 5.525344 5.046894 3.375386 3.014672 3.076813 4.447949 2.281959 3.777759 2.895783 4.819698 1.083295 6.342572 2.206447 3.133210 4.630021 5.653939 5.363731 6.998972 6.767138 7.468719 6.850542 5.203460 4.935219 5.184585 3.361046 4.407738 4.606746 3.962438 2.897142 2.426092 4.416694 4.772518 0.000000 5.442246 8.730204 9.479486 10.795757 4.246580 7.499066 4.283148 2.823099 4.660682 5.216039 5.150841 2.196148 5.931767 1.106247 6.286567 8.621822 9.867736 10.296362 10.897266 11.626714 12.161578 12.493920 10.211098 11.458311 2.556687 3.180167 6.222520 5.051164 5.426300 5.243728 5.052320 6.192393 2.532953 3.101975 6.679189 0.000000 6.517286 9.197974 10.608557 11.291043 5.200257 8.375405 4.308967 2.822867 5.166522 5.207669 4.746209 2.201295 6.406538 1.107063 7.089698 9.326018 10.676763 11.294557 11.586347 12.659889 12.920660 13.412476 11.483116 11.785759 3.100133 2.612674 6.240804 5.321452 5.087710 4.482135 4.670154 5.844143 3.106539 2.548935 6.924591 1.786943 0.000000 6.160407 8.839856 10.029696 10.617935 5.116670 7.872392 4.826696 3.526987 5.233589 6.056575 5.199238 2.203576 6.275921 1.105689 6.740396 8.834907 10.060463 10.652296 10.909862 11.953593 12.182201 12.662248 10.908236 11.289828 3.774970 3.815406 6.984934 6.180905 6.202754 5.227684 4.773667 6.276917 2.530665 2.518989 6.841522 1.787220 1.787769 0.000000 2.477907 3.218158 1.839663 4.669641 3.929382 1.031085 5.783208 6.625929 4.262712 6.368887 6.407569 6.761484 3.423049 7.907317 2.080996 2.083743 2.572726 2.563902 3.949189 3.918761 4.935816 4.922446 3.061617 5.612180 6.493052 7.667012 6.098960 6.310755 7.456827 7.496788 6.266432 6.272972 5.862415 7.191844 4.000073 7.765623 8.821311 8.244563 0.000000 6.842146 5.834603 2.727323 5.314868 8.307105 5.066523 10.103068 11.042085 8.616497 10.497424 10.577390 11.156776 7.585408 12.265776 6.396273 4.776019 3.479046 2.184147 3.921813 1.092684 3.430919 2.171339 2.529906 6.225727 10.874753 12.065406 10.002840 10.405032 11.578782 11.676245 10.411350 10.220729 10.213264 11.526073 7.822542 12.077748 13.217135 12.505861 4.426521 0.000000 8.171713 4.994061 5.317383 2.604071 9.409722 5.855990 10.382338 11.525782 9.127112 11.007791 10.207065 11.434270 7.750742 12.757220 7.104317 4.697122 3.457647 3.909033 2.162253 3.443847 1.094039 2.186240 6.202304 3.192279 11.778353 12.441182 10.388960 11.350022 11.935722 11.237162 9.820443 9.652710 10.583192 11.385173 7.429098 12.947694 13.625409 12.856647 5.947415 4.344520 0.000000 8.407936 6.194400 4.631316 4.579561 9.817794 6.259205 11.262021 12.321255 9.851548 11.761339 11.416133 12.320300 8.607692 13.537989 7.638814 5.461688 3.958271 3.428923 3.437953 2.170802 2.172983 1.095095 4.922419 5.323913 12.351004 13.310941 11.172898 11.875208 12.785593 12.500591 11.131530 10.937242 11.390722 12.486508 8.558571 13.525232 14.473258 13.687256 5.941435 2.492231 2.526585 0.000000 5.827550 5.898141 2.126736 6.452981 7.204936 4.636057 9.143753 10.033428 7.697794 9.283738 9.894920 10.394768 6.918317 11.436454 5.690542 4.816067 4.102647 2.785038 5.126883 2.857956 5.166896 4.200135 1.105309 7.212285 9.687285 11.015546 8.818879 8.993238 10.370761 10.951654 9.936810 9.586611 9.537417 10.931837 7.358290 11.102349 12.327088 11.841849 3.853786 2.352317 6.205741 4.716971 0.000000 4.577802 5.894374 2.047946 6.918247 5.916414 4.044989 8.103313 8.786938 6.651914 8.313843 9.040248 9.109572 6.141077 10.013092 4.828071 4.741281 4.463509 3.347666 5.743390 3.940440 6.107729 5.347423 1.099509 7.814586 8.324541 9.794109 8.036747 7.903496 9.410956 10.070912 9.079863 8.914077 8.242422 9.762799 6.809527 9.579951 10.921227 10.419924 3.100938 3.624676 7.193369 6.018436 1.805039 0.000000 5.630354 6.185329 2.131124 6.446734 7.081079 4.569606 9.235589 9.930290 7.721140 9.641408 9.996363 10.038133 7.012428 10.956745 5.659075 4.948432 4.171640 2.823270 5.164480 2.864899 5.184542 4.208419 1.105928 7.509712 9.574576 10.986037 9.343115 9.353817 10.747592 11.073269 9.868583 9.846382 9.072593 10.592125 7.556349 10.599514 11.935505 11.214253 3.616264 2.316377 6.203764 4.706935 1.814074 1.805324 0.000000 7.663443 3.613182 6.718196 2.061030 8.416649 5.642046 8.447463 9.712716 7.618917 9.107453 7.768079 9.651095 6.224653 11.108530 6.303446 4.335733 4.316409 5.642581 3.329746 6.113605 4.072667 5.443162 8.065143 1.100319 10.279730 10.412566 8.451954 9.775882 9.803590 8.625603 7.361676 7.065722 9.063349 9.293401 5.446598 11.578291 11.772021 11.250425 6.342511 7.199272 3.848779 6.179303 8.237269 8.743781 8.426163 0.000000 7.968486 3.901040 6.126913 2.138976 8.914621 5.735859 9.252531 10.587458 8.269213 9.726771 8.798167 10.676090 6.829101 12.141461 6.651479 4.335815 3.847671 4.909247 2.712004 5.085467 3.014829 4.270672 7.306841 1.108300 11.012101 11.341011 8.968990 10.261837 10.510437 9.720080 8.531476 8.039471 10.027706 10.466583 6.176852 12.482448 12.849039 12.360840 6.244778 6.110047 2.755502 4.887035 7.265072 8.105547 7.681356 1.808817 0.000000 6.576972 2.364346 5.566160 2.115195 7.361633 4.537063 7.498866 8.879742 6.599721 7.936184 7.032157 9.068076 5.173438 10.568277 5.201354 3.186271 3.352990 4.646103 2.808039 5.307081 3.801704 4.946383 6.900445 1.102858 9.334246 9.591472 7.175107 8.514857 8.696712 7.949090 6.845238 6.242028 8.499564 8.862030 4.439366 10.926309 11.219966 10.869848 5.253915 6.352913 3.995169 5.818121 6.979162 7.500563 7.450004 1.808360 1.823625 0.000000 C18H24N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:14,10,11,23,24,12,22,20,21,8,13,18,19,9,15,17,16,7,6,5,2,3,4,1/E:(2,3)(4,5)(8,9)(12,13)(22,23)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:48OO1OON2NCCC3CCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s7;s5s7;s7;s7;s8;s9;s12;s1s6s13;s2s6;s16;s3s17;s4s17;s18;s19;s20s21;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;s14;s6;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4486790 0.0992620 0.0886439 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= 18528 NPrTT= 94104 LenC2= 14793 LenP2D= 44946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.71D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1108.74538199532 -1108.57981579848 0.165566196840 -1108.98032226023 -0.400506461750 -1109.12212501845 -0.141802758222 -1109.22512479381 -0.102999775365 -1109.23086309656 -0.005738302747 -1109.23236662991 -0.001503533354 -1109.23255645526 -0.000189825350 -1109.23258494969 -0.000028494431 -1109.23254085658 0.000044093114 -1109.23254028559 0.000000570991 -1109.23254134943 -0.000001063842 -1109.23254145844 -0.000000109009 -1109.23254152682 -0.000000068374 -1109.23254153046 -0.000000003649 -1109.23254153081 -0.000000000350 -1109.23254153086 -0.000000000050 -1109.23254153085 0.000000000016 -1109.23254153 18 1.103867674736e+03 -6.651904238968e+03 2.406765692305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878308318. IVT= 273142 IEndB= 273142 NGot= 2818572288 MDV= 1952332611 LenX= 1952332611 LenY= 1952249226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049372. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 6.27D+02 1.53D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.69D+02 3.35D+00. 144 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 8.00D-01 6.63D-02. 144 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 3.65D-04 1.31D-03. 87 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 3.35D-08 1.43D-05. 10 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.71D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.08D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 675 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.682 2.365 237.163 12.521 1.141 145.942 538.513 11.946 483.315 30.775 -3.520 231.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4263.400S Sat Sep 2 05:28:27 2017 -18.83060 -18.82543 -18.77504 -18.74417 -14.04583 -14.03145 -10.01892 -9.99912 -9.99555 -9.97936 -9.97494 -9.93881 -9.93488 -9.93226 -9.93092 -9.92615 -9.91964 -9.91658 -9.89918 -9.87880 -9.87853 -9.87833 -9.87529 -9.86908 -1.02355 -0.99844 -0.96253 -0.95072 -0.86686 -0.79665 -0.79285 -0.72955 -0.72111 -0.70176 -0.69678 -0.67693 -0.65967 -0.63198 -0.61420 -0.60686 -0.59575 -0.57125 -0.55416 -0.54336 -0.52504 -0.51389 -0.50756 -0.49460 -0.46942 -0.45525 -0.44428 -0.44182 -0.43819 -0.42353 -0.41663 -0.41180 -0.40467 -0.40033 -0.39757 -0.38824 -0.38526 -0.37854 -0.37190 -0.36646 -0.36236 -0.35733 -0.34984 -0.34457 -0.34195 -0.33463 -0.33093 -0.32109 -0.31252 -0.30958 -0.30596 -0.29900 -0.29136 -0.28626 -0.27747 -0.27238 -0.26672 -0.26545 -0.24217 -0.23890 -0.23710 -0.22276 -0.21578 -0.21061 -0.19460 -0.08714 -0.04677 -0.03840 -0.00351 0.01086 0.01498 0.04180 0.05373 0.06973 0.07771 0.08748 0.09531 0.09843 0.10879 0.11530 0.11745 0.12121 0.12539 0.12939 0.13317 0.13533 0.14697 0.14855 0.14931 0.15163 0.15684 0.16020 0.16234 0.16718 0.16821 0.17457 0.17876 0.17917 0.18509 0.19130 0.19276 0.19598 0.19832 0.20167 0.20522 0.21614 0.21669 0.22470 0.22759 0.23342 0.23695 0.24099 0.24546 0.25351 0.25796 0.26466 0.26971 0.27244 0.27424 0.27816 0.28036 0.28525 0.29025 0.29040 0.30524 0.31141 0.31330 0.31620 0.32190 0.33093 0.33171 0.33579 0.34361 0.34773 0.35110 0.36521 0.36968 0.37548 0.37747 0.38228 0.38702 0.38802 0.39295 0.39573 0.41260 0.41411 0.42200 0.42531 0.42696 0.43210 0.43901 0.44446 0.44969 0.45732 0.47470 0.48178 0.49318 0.49866 0.50665 0.51956 0.52585 0.53079 0.54291 0.54641 0.56658 0.58276 0.58951 0.59972 0.60722 0.60991 0.62257 0.63554 0.63942 0.66251 0.66878 0.67110 0.68981 0.70579 0.73067 0.74907 0.75139 0.76177 0.78056 0.79060 0.79917 0.81280 0.85363 0.86157 0.87797 0.89092 0.90245 0.90638 0.91210 0.91973 0.93627 0.94379 0.95217 0.96175 0.97111 0.98923 0.99806 1.01346 1.02401 1.02971 1.04168 1.05042 1.05828 1.07335 1.07934 1.08771 1.09456 1.10075 1.10806 1.11184 1.12488 1.13819 1.14694 1.15284 1.15923 1.16195 1.17951 1.18883 1.19541 1.20507 1.21865 1.24245 1.25552 1.28188 1.29063 1.32901 1.34773 1.41269 1.42592 1.44354 1.46245 1.49344 1.67320 1.74402 1.76369 1.78105 22.27464 22.39454 22.48789 22.51328 22.51961 22.53415 22.56611 22.57563 22.58672 22.61387 22.63811 22.64892 22.66078 22.68554 22.68800 22.71877 22.74748 22.76641 31.50153 31.52958 41.51377 41.52058 41.55269 41.57767 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 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.248211 -0.252648 -0.350232 -0.286099 -0.082040 -0.410946 0.228982 -0.382640 0.197550 -0.718680 -0.751886 -0.386772 -0.469014 -0.700403 0.287486 0.160729 -0.025181 0.305839 0.262256 -0.377350 -0.381024 -0.200442 -0.524284 -0.516235 0.214866 0.185044 0.218270 0.231755 0.212278 0.216666 0.231737 0.210276 0.228590 0.201962 0.301505 0.216392 0.203602 0.214231 0.383432 0.246208 0.253112 0.232439 0.233887 0.254815 0.230510 0.230504 0.203145 0.266017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.248211 -0.252648 -0.350232 -0.286099 -0.082040 -0.027514 0.228982 0.017270 0.197550 -0.056377 -0.093206 0.043781 -0.167509 -0.066178 0.287486 0.160729 -0.025181 0.305839 0.262256 -0.131142 -0.127912 0.031998 0.194928 0.183430 0.00000 2.01457666e+00 -5.52189129e-01 -5.79998751e-01 3.42681911e+02 2.36547493e+00 2.37163215e+02 1.25208017e+01 1.14094224e+00 1.45942064e+02 -4.5717 -2.4604 -0.0004 0.0003 0.0005 3.4813 11.0753 23.6277 33.0310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9689 23.0241 33.0142 43.3028 56.2732 68.6478 87.3321 94.4354 102.6667 120.3695 124.8154 142.3458 162.6073 165.6094 173.0405 200.8437 215.3792 225.2152 236.1617 243.8873 251.3981 258.2767 267.0473 281.9777 309.3278 313.6848 324.1037 337.1281 357.7528 370.1202 372.7409 410.5411 456.7310 484.1743 501.5698 509.5192 516.6130 572.3636 609.0408 625.8576 634.9496 678.3707 693.7271 708.0753 723.4786 741.5481 757.3911 771.7830 791.9897 805.1138 829.9054 841.0297 853.3155 866.1891 870.0817 873.9916 902.6142 929.1761 954.2002 963.5565 965.6745 968.9761 970.5904 999.2201 1044.7315 1050.8828 1063.8427 1065.4481 1089.1595 1097.8916 1102.7438 1113.9260 1121.4078 1151.8751 1156.6687 1165.9852 1186.1824 1202.3568 1205.7346 1212.0803 1222.9664 1235.8163 1255.9859 1265.4060 1294.5390 1309.3745 1354.0178 1356.8648 1373.1035 1387.0172 1387.7989 1390.7137 1411.7337 1417.1981 1428.4787 1441.4139 1448.7167 1453.1971 1453.4403 1465.2367 1469.7535 1470.4314 1473.0129 1476.7407 1478.0123 1479.2248 1482.9488 1486.0766 1494.9735 1516.3935 1569.2941 1594.5806 1601.0887 1615.5227 2966.4482 2967.0407 2970.6462 2973.7197 2977.3969 2980.3330 2982.5172 3021.3029 3042.8904 3068.2665 3068.8749 3072.3279 3074.0791 3075.0364 3079.1733 3083.4106 3087.9327 3127.5530 3134.7756 3142.2959 3166.8614 3179.1383 3282.8051 3385.8704 3.8914 4.5831 6.1118 4.4771 4.0456 3.1224 2.6048 2.8488 4.7612 3.0839 3.7731 3.3322 1.3124 2.7978 2.1570 2.9745 2.0687 1.2859 2.4495 1.3820 2.5773 1.2129 1.8085 2.7759 5.4779 2.9964 2.7679 3.3585 5.1058 5.1887 5.0600 6.4301 4.2243 4.6310 5.2600 3.5808 5.8644 3.0018 4.6311 4.8449 7.2025 3.0160 7.0790 2.5143 2.0873 1.1376 1.8964 3.3269 7.2753 3.5496 2.2418 1.4203 4.9467 1.4727 6.3530 1.6062 1.9936 1.5193 2.8661 1.5859 2.5210 4.1948 3.2905 1.2708 4.2174 2.5393 3.1952 1.8248 1.8412 2.0959 1.2675 1.2576 1.8529 1.3185 1.3689 2.7893 1.1926 2.6522 2.1996 3.2805 2.3943 3.9167 2.8509 1.6890 1.3369 1.1795 1.4828 9.8619 1.2170 1.6294 2.6954 1.3655 1.4152 3.3120 1.8179 1.5846 1.3081 1.0875 1.3504 1.0562 1.0520 1.0591 1.0603 1.0775 1.0470 1.0487 1.0552 1.0750 1.1006 2.3420 5.8706 5.8401 4.3780 9.7654 1.0348 1.0571 1.0375 1.0353 1.0318 1.0456 1.0516 1.0962 1.1021 1.1000 1.1001 1.1005 1.1049 1.0994 1.0977 1.1005 1.0994 1.1037 1.1012 1.0873 1.0927 1.0976 1.0990 1.0787 0.0002 0.0014 0.0039 0.0049 0.0075 0.0087 0.0117 0.0150 0.0296 0.0263 0.0346 0.0398 0.0204 0.0452 0.0381 0.0707 0.0565 0.0384 0.0805 0.0484 0.0960 0.0477 0.0760 0.1300 0.3088 0.1737 0.1713 0.2249 0.3850 0.4188 0.4142 0.6385 0.5192 0.6396 0.7796 0.5477 0.9222 0.5794 1.0121 1.1181 1.7109 0.8178 2.0072 0.7427 0.6437 0.3686 0.6410 1.1676 2.6887 1.3556 0.9097 0.5919 2.1222 0.6510 2.8336 0.7229 0.9570 0.7729 1.5375 0.8675 1.3851 2.3205 1.8264 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