Gaussian 09 GINC-KIMIK2133 CBGUSER 000033413 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.18329999999986 0 1 AuxInfo=1/0/N:19,10,11,12,13,18,16,8,9,6,7,17,14,15,1,2,5,4,3/E:(2,3,4,5)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.2,18.2,19.2/rA:46NNN2N2N2CCCCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s6;s7;s7;s1s3s5;s2s3s4;;s4s5s16;s16;s18;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21697.inp" -scrdir="/scratch/" chk=000033413.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033413 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 16 18 18 18 19 19 19 8 14 38 9 15 39 14 15 15 17 14 17 8 10 11 20 9 12 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 18 40 41 19 42 43 44 45 46 1.4295 1.4118 1.0132 1.444 1.3858 1.0132 1.3427 1.3547 1.3548 1.3428 1.3429 1.3426 1.535 1.5297 1.5296 1.0987 1.5351 1.5296 1.5296 1.0987 1.0975 1.0972 1.097 1.0974 1.0954 1.0956 1.0941 1.0952 1.0951 1.095 1.0953 1.0956 1.094 1.0952 1.095 1.0951 1.4908 1.5353 1.0971 1.0972 1.5205 1.0969 1.0969 1.0947 1.0946 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 9 9 15 14 15 14 8 8 8 10 10 11 9 9 9 12 12 13 1 1 1 6 6 22 2 2 2 7 7 24 6 6 6 26 26 27 6 6 6 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 1 1 3 2 2 3 17 17 17 18 18 40 4 4 5 16 16 16 19 19 42 18 18 18 44 44 45 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 38 38 15 39 39 15 17 17 10 11 20 11 20 20 12 13 21 13 21 21 6 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 5 5 3 4 4 18 40 41 40 41 41 5 16 16 19 42 43 42 43 43 44 45 46 45 46 46 122.8462 120.8938 116.1702 123.7018 119.7768 116.4346 114.3686 114.3562 113.3699 112.09 112.0805 107.7921 110.5809 106.9473 107.0431 112.088 112.0814 107.7664 110.586 106.9468 107.0656 111.9792 110.0288 109.5956 108.9712 108.8671 107.2761 111.9756 109.3367 109.7533 109.0656 109.1819 107.4163 111.0157 110.6509 111.9437 107.8287 108.0689 107.152 111.0817 110.9268 110.7361 108.106 108.0454 107.817 111.0124 110.646 111.9615 107.8246 108.0644 107.1503 111.0808 110.9277 110.7262 108.1077 108.0505 107.8206 116.6923 116.6823 126.6253 117.6905 117.6654 124.644 112.2759 109.3639 109.2161 109.6863 109.6868 106.4395 126.6361 116.6864 116.6775 111.988 109.8704 109.8409 109.0572 109.2175 106.721 110.9533 110.9403 110.293 108.3177 108.113 108.1215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 38 38 38 8 8 38 38 15 15 15 39 39 39 9 9 39 39 15 15 14 14 17 17 15 15 17 17 14 14 10 10 10 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 8 10 10 10 20 20 20 12 12 12 13 13 13 21 21 21 9 9 9 13 13 13 21 21 21 9 9 9 12 12 12 21 21 21 18 18 40 40 41 41 17 17 17 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 15 15 15 15 14 14 15 15 15 15 17 17 14 14 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 22 23 6 22 23 3 5 3 5 7 24 25 7 24 25 3 4 3 4 1 5 2 4 2 3 5 16 1 3 4 16 1 22 23 1 22 23 1 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 24 25 2 24 25 2 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 4 5 4 5 4 5 19 42 43 19 42 43 19 42 43 44 45 46 44 45 46 44 45 46 -178.1998 -56.8495 60.8803 5.3804 126.7308 -115.5395 -0.0882 -179.9938 176.4888 -3.4168 -178.1928 60.8159 -56.7684 5.3191 -115.6722 126.7435 0.0912 179.9968 176.6873 -3.4072 -179.9266 -0.0317 179.9262 0.0278 -179.9131 -0.0148 0.0026 179.9255 179.916 0.0211 -0.0053 -179.9282 58.7939 -63.164 -179.8654 -176.1733 61.8689 -54.8326 -58.634 179.4082 62.7067 59.3096 178.9993 -61.5538 -66.5459 53.1438 172.5907 177.2412 -63.0691 56.3778 -62.8478 176.8868 57.2139 63.0131 -57.2523 -176.9252 179.1665 58.9012 -60.7718 58.7919 179.9399 -62.961 -176.1694 -55.0215 62.0777 -58.6181 62.5299 179.629 59.3156 178.9948 -61.552 -66.5435 53.1358 172.5889 177.2144 -63.1063 56.3468 -62.8582 176.8744 57.2028 63.0046 -57.2628 -176.9344 179.1729 58.9055 -60.7661 -89.9991 89.9316 148.0067 -32.0626 31.8921 -148.1772 178.5872 57.2317 -59.8742 -59.6023 179.0423 61.9363 56.9646 -64.3909 178.5031 -60.2947 60.1612 179.9344 61.5282 -178.016 -58.2428 177.809 -61.7352 58.038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 276 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 11993 LenP2D= 36639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.84D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00165 0.00191 0.00291 0.00297 0.00332 0.00340 0.00381 0.00385 0.00495 0.00536 0.00930 0.01392 0.01569 0.01919 0.02044 0.02349 0.02441 0.02485 0.03537 0.03627 0.03640 0.04252 0.04305 0.04384 0.04586 0.04656 0.04745 0.04877 0.04941 0.05002 0.05170 0.05316 0.05459 0.05462 0.05483 0.05514 0.05545 0.05564 0.05571 0.05581 0.05583 0.05590 0.05608 0.05654 0.08208 0.09308 0.09658 0.09732 0.12119 0.12722 0.13102 0.13832 0.15298 0.15787 0.15987 0.15994 0.15999 0.16001 0.16002 0.16007 0.16009 0.16016 0.16025 0.16030 0.16051 0.16085 0.16112 0.16160 0.16260 0.16592 0.16662 0.17031 0.17043 0.20914 0.21734 0.21962 0.22093 0.22372 0.23151 0.24689 0.24995 0.25083 0.25238 0.26069 0.27851 0.28863 0.28896 0.29115 0.29475 0.29610 0.29800 0.30131 0.30941 0.33836 0.33876 0.33921 0.33994 0.33998 0.34012 0.34030 0.34050 0.34083 0.34179 0.34199 0.34207 0.34214 0.34219 0.34226 0.34235 0.34241 0.34264 0.34276 0.34283 0.34312 0.34325 0.34391 0.34462 0.34835 0.35290 0.38389 0.39779 0.44353 0.45449 0.45472 0.48678 0.50563 0.52668 0.54797 0.56372 0.57393 0.58066 RFO step: Lambda=-5.35111966D-08. 1 2 3 0.00302200 0.00000444 0.00000000 0.00000355 0.00000212 0.00000212 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 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 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 2.77156 2.59344 1.93148 2.77221 2.59341 1.93137 2.58831 2.58870 2.61703 2.58367 2.61798 2.58320 2.93682 2.91893 2.92224 2.10152 2.93727 2.91881 2.92215 2.10136 2.08537 2.09713 2.09678 2.08563 2.09120 2.08950 2.08757 2.09216 2.08840 2.09110 2.09102 2.08953 2.08737 2.09230 2.08844 2.09112 2.85266 2.93946 2.08721 2.08796 2.91572 2.09212 2.09236 2.09067 2.09061 2.08924 2.19187 2.09334 1.99791 2.19121 2.09388 1.99808 1.99606 2.00503 2.00481 1.94471 1.91188 1.88255 1.94650 1.89049 1.88552 1.94423 1.91147 1.88232 1.94686 1.89083 1.88595 1.97798 1.86479 1.91039 1.92006 1.90467 1.88350 1.98141 1.90662 1.86546 1.90526 1.91876 1.88373 1.93037 1.93662 1.94109 1.88605 1.88015 1.88747 1.93273 1.93509 1.94824 1.87888 1.88306 1.88330 1.93008 1.93702 1.94024 1.88706 1.87957 1.88783 1.93271 1.93558 1.94838 1.87865 1.88281 1.88311 2.08065 2.01414 2.18839 2.07950 2.01526 2.18840 1.94963 1.89896 1.89901 1.90783 1.90395 1.90399 2.18366 2.04818 2.05100 1.95483 1.89840 1.89966 1.92067 1.91984 1.86819 1.93788 1.93822 1.94067 1.88004 1.88222 1.88228 -2.04272 0.07488 2.11004 1.08635 -3.07923 -1.04407 -0.01422 3.12741 3.13929 -0.00227 -1.99451 2.15790 0.12404 1.14251 -0.98826 -3.02212 -0.00577 -3.14107 3.14017 0.00487 -3.13635 0.00520 -3.13842 -0.00380 3.13555 0.00070 0.00152 3.11452 3.13823 -0.00332 -0.00033 -3.11328 1.09842 -0.98783 -3.05115 -3.02256 1.17438 -0.88895 -0.97433 -3.06058 1.15927 1.11605 -3.07422 -0.97238 -1.02642 1.06649 -3.11485 -3.09912 -1.00621 1.09563 -1.07330 3.12542 1.02510 1.08785 -0.99661 -3.09692 -3.11967 1.07905 -1.02126 1.10036 -3.05131 -0.98811 -3.02079 -0.88926 1.17393 -0.97239 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0.00002 -0.00025 -0.00003 0.00013 0.00024 0.00001 -0.00009 0.00022 -0.00013 0.00001 -0.00006 -0.00015 0.00012 0.00004 -0.00001 -0.00005 -0.00005 0.00005 0.00002 0.00011 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00001 -0.00004 0.00005 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00007 0.00000 -0.00006 -0.00006 -0.00001 0.00004 0.00000 0.00003 0.00000 0.00002 -0.00003 -0.00003 0.00008 -0.00001 -0.00004 0.00003 -0.00006 -0.00001 0.00006 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00177 -0.00164 -0.00170 -0.00258 -0.00246 -0.00251 -0.00087 -0.00042 -0.00009 0.00036 0.00291 0.00294 0.00286 0.00193 0.00196 0.00188 -0.00062 -0.00113 0.00032 -0.00020 0.00039 -0.00011 -0.00031 0.00026 0.00005 -0.00050 0.00062 -0.00083 -0.00026 0.00022 -0.00050 0.00095 -0.00048 -0.00044 -0.00048 -0.00028 -0.00024 -0.00028 -0.00039 -0.00035 -0.00039 -0.00068 -0.00072 -0.00073 -0.00090 -0.00094 -0.00095 -0.00078 -0.00082 -0.00083 -0.00133 -0.00139 -0.00131 -0.00120 -0.00126 -0.00119 -0.00127 -0.00133 -0.00125 0.00003 -0.00004 -0.00002 -0.00002 -0.00009 -0.00007 0.00002 -0.00005 -0.00003 -0.00030 -0.00025 -0.00028 -0.00024 -0.00018 -0.00022 -0.00024 -0.00018 -0.00022 -0.00003 -0.00005 -0.00005 -0.00006 -0.00009 -0.00008 -0.00010 -0.00012 -0.00011 0.00139 0.00005 0.00143 0.00010 0.00141 0.00008 0.00016 0.00008 0.00012 0.00011 0.00003 0.00007 0.00014 0.00005 0.00009 -0.00010 -0.00007 -0.00009 -0.00003 -0.00001 -0.00003 -0.00006 -0.00004 -0.00005 2.77160 2.59344 1.93149 2.77223 2.59346 1.93135 2.58819 2.58865 2.61702 2.58367 2.61799 2.58318 2.93680 2.91897 2.92216 2.10157 2.93730 2.91882 2.92221 2.10135 2.08536 2.09715 2.09674 2.08561 2.09120 2.08949 2.08756 2.09214 2.08839 2.09111 2.09100 2.08953 2.08737 2.09231 2.08843 2.09113 2.85264 2.93952 2.08719 2.08795 2.91568 2.09211 2.09237 2.09067 2.09060 2.08924 2.19192 2.09316 1.99804 2.19112 2.09394 1.99811 1.99616 2.00503 2.00478 1.94469 1.91200 1.88251 1.94660 1.89045 1.88539 1.94424 1.91143 1.88238 1.94684 1.89080 1.88598 1.97773 1.86476 1.91052 1.92030 1.90468 1.88341 1.98163 1.90649 1.86547 1.90519 1.91861 1.88385 1.93041 1.93662 1.94104 1.88600 1.88020 1.88749 1.93284 1.93506 1.94820 1.87888 1.88303 1.88327 1.93006 1.93703 1.94020 1.88711 1.87958 1.88782 1.93267 1.93560 1.94838 1.87868 1.88282 1.88310 2.08069 2.01412 2.18837 2.07958 2.01526 2.18834 1.94957 1.89895 1.89905 1.90783 1.90398 1.90399 2.18368 2.04816 2.05098 1.95491 1.89839 1.89963 1.92070 1.91979 1.86817 1.93794 1.93821 1.94067 1.88003 1.88218 1.88227 -2.04449 0.07324 2.10834 1.08377 -3.08168 -1.04658 -0.01509 3.12699 3.13919 -0.00191 -1.99160 2.16085 0.12691 1.14444 -0.98629 -3.02023 -0.00639 3.14098 3.14048 0.00467 -3.13596 0.00509 -3.13873 -0.00354 3.13561 0.00020 0.00215 3.11369 3.13797 -0.00310 -0.00083 -3.11233 1.09794 -0.98827 -3.05164 -3.02284 1.17413 -0.88923 -0.97472 -3.06094 1.15888 1.11537 -3.07494 -0.97311 -1.02732 1.06555 -3.11580 -3.09990 -1.00703 1.09480 -1.07463 3.12403 1.02379 1.08665 -0.99787 -3.09811 -3.12094 1.07773 -1.02251 1.10039 -3.05134 -0.98813 -3.02081 -0.88935 1.17387 -0.97237 1.15908 -3.06088 1.10920 -3.07968 -0.97772 -1.03260 1.06171 -3.11952 -3.10627 -1.01196 1.09000 -1.07817 3.12050 1.01999 1.08229 -1.00222 -3.10273 -3.12435 1.07432 -1.02619 -1.51487 1.59902 2.66061 -0.50869 0.58810 -2.58121 3.13729 1.01039 -1.01929 -1.04337 3.11291 1.08323 1.03722 -1.08969 -3.11937 -1.04737 1.04402 3.14007 1.06670 -3.12509 -1.02905 3.12081 -1.07098 1.02506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.009781 0.003022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.249802e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 16 18 18 18 19 19 19 8 14 38 9 15 39 14 15 15 17 14 17 8 10 11 20 9 12 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 18 40 41 19 42 43 44 45 46 1.4666 1.3724 1.0221 1.467 1.3724 1.022 1.3697 1.3699 1.3849 1.3672 1.3854 1.367 1.5541 1.5446 1.5464 1.1121 1.5543 1.5446 1.5463 1.112 1.1035 1.1098 1.1096 1.1037 1.1066 1.1057 1.1047 1.1071 1.1051 1.1066 1.1065 1.1057 1.1046 1.1072 1.1052 1.1066 1.5096 1.5555 1.1045 1.1049 1.5429 1.1071 1.1072 1.1063 1.1063 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 9 9 15 14 15 14 8 8 8 10 10 11 9 9 9 12 12 13 1 1 1 6 6 22 2 2 2 7 7 24 6 6 6 26 26 27 6 6 6 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 1 1 3 2 2 3 17 17 17 18 18 40 4 4 5 16 16 16 19 19 42 18 18 18 44 44 45 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 38 38 15 39 39 15 17 17 10 11 20 11 20 20 12 13 21 13 21 21 6 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 5 5 3 4 4 18 40 41 40 41 41 5 16 16 19 42 43 42 43 43 44 45 46 45 46 46 125.5851 119.9394 114.472 125.5473 119.9707 114.4815 114.3661 114.8798 114.8672 111.4239 109.5424 107.8623 111.5262 108.3168 108.0321 111.3961 109.5194 107.8492 111.5469 108.3364 108.0571 113.33 106.8447 109.4574 110.0113 109.1295 107.9166 113.5264 109.2411 106.8832 109.1632 109.9367 107.93 110.602 110.9603 111.2165 108.0626 107.7248 108.1443 110.7371 110.8724 111.6257 107.6516 107.8916 107.9052 110.5852 110.9832 111.1675 108.1207 107.6913 108.1649 110.7359 110.9007 111.6342 107.639 107.8773 107.8945 119.2127 115.4017 125.3856 119.1468 115.466 125.3861 111.7057 108.8023 108.805 109.3105 109.0884 109.0904 125.1146 117.3523 117.5139 112.0037 108.7703 108.8428 110.0464 109.9989 107.0391 111.0325 111.0516 111.1923 107.7183 107.8431 107.8467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 38 38 38 8 8 38 38 15 15 15 39 39 39 9 9 39 39 15 15 14 14 17 17 15 15 17 17 14 14 10 10 10 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 8 10 10 10 20 20 20 12 12 12 13 13 13 21 21 21 9 9 9 13 13 13 21 21 21 9 9 9 12 12 12 21 21 21 18 18 40 40 41 41 17 17 17 40 40 40 41 41 41 16 16 16 42 42 42 43 43 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 15 15 15 15 14 14 15 15 15 15 17 17 14 14 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 22 23 6 22 23 3 5 3 5 7 24 25 7 24 25 3 4 3 4 1 5 2 4 2 3 5 16 1 3 4 16 1 22 23 1 22 23 1 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 24 25 2 24 25 2 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 4 5 4 5 4 5 19 42 43 19 42 43 19 42 43 44 45 46 44 45 46 44 45 -117.0394 4.2903 120.8965 62.2434 -176.4268 -59.8207 -0.815 179.1871 179.8678 -0.1301 -114.2773 123.6388 7.1072 65.461 -56.6229 -173.1545 -0.3309 180.0297 179.9183 0.2788 -179.6996 0.298 -179.8183 -0.2175 179.654 0.0403 0.0873 178.4489 179.8072 -0.1905 -0.0187 -178.3779 62.9351 -56.5983 -174.8183 -173.1798 67.2868 -50.9331 -55.8251 -175.3585 66.4215 63.9451 -176.1399 -55.7133 -58.8096 61.1053 -178.468 -177.5667 -57.6518 62.7749 -61.4958 179.0733 58.7341 62.3294 -57.1015 -177.4407 -178.7438 61.8253 -58.5139 63.0458 -174.8271 -56.6146 -173.0782 -50.9511 67.2614 -55.7139 66.4132 -175.3743 63.5698 -176.4385 -56.0034 -59.1499 60.8417 -178.7231 -177.9623 -57.9706 62.4645 -61.7729 178.7944 58.4437 62.0146 -57.4181 -177.7688 -179.0067 61.5606 -58.7901 -86.8751 91.6138 152.3598 -29.1513 33.6144 -147.8967 179.7442 57.8865 -58.4081 -59.7874 178.3549 62.0603 59.4204 -62.4373 -178.7319 -60.0045 59.8222 179.9175 61.1193 -179.0541 -58.9588 178.8126 -61.3608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.18329999999986 AuxInfo=1/0/N:19,10,11,12,13,18,16,8,9,6,7,17,14,15,1,2,5,4,3/E:(2,3,4,5)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.2,18.2,19.2/rA:46NNN2N2N2CCCCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s6;s7;s7;s1s3s5;s2s3s4;;s4s5s16;s16;s18;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689845 0.000000 2.344988 2.345284 0.000000 4.092894 2.345043 2.399491 0.000000 2.345005 4.093037 2.399448 2.399488 0.000000 2.458070 6.503856 4.306986 6.440201 4.788106 0.000000 6.529809 2.469974 4.330326 4.797736 6.458548 7.761511 0.000000 1.429524 4.970420 2.790282 5.014258 3.680891 1.534955 6.330928 0.000000 4.995651 1.444003 2.816524 3.700811 5.039684 6.323127 1.535117 4.854435 0.000000 2.969254 7.217054 4.985764 6.890974 5.034689 1.529656 8.625343 2.542024 7.166480 0.000000 3.809477 7.179508 5.226053 7.534700 6.150201 1.529649 7.992065 2.541877 6.696945 2.514900 0.000000 7.231997 2.976763 5.000027 5.036085 6.898436 8.615977 1.529590 7.163648 2.542074 9.593413 8.906379 0.000000 7.221246 3.822964 5.259877 6.165085 7.563821 8.011367 1.529625 6.727162 2.542004 8.932856 7.950204 2.514902 0.000000 1.411797 3.538246 1.342683 2.681098 1.342853 3.805162 5.664346 2.495193 4.157712 4.285621 5.030275 6.263107 6.594186 0.000000 3.557716 1.385752 1.354728 1.354810 2.707286 5.655726 3.795506 4.144278 2.495212 6.267125 6.568586 4.268994 5.028324 2.266962 0.000000 4.757967 4.758251 4.171771 2.413271 2.413024 7.197125 7.206241 6.069388 6.090670 7.342406 8.560334 7.340307 8.576267 3.612974 3.632657 0.000000 3.537918 3.538120 2.680932 1.342808 1.342648 5.993375 6.006317 4.739092 4.762043 6.287230 7.270221 6.290072 7.290865 2.244173 2.266977 1.490840 0.000000 5.458583 5.459576 4.960526 3.258543 3.257698 7.830378 7.822705 6.756588 6.777467 8.145892 9.181251 7.683031 9.211560 4.404517 4.422838 1.535280 2.512956 0.000000 6.826791 6.803758 6.430354 4.578241 4.595742 9.170520 9.133212 8.173490 8.172669 9.361995 10.569787 8.924572 10.568611 5.829090 5.832916 2.533172 3.860979 1.520477 0.000000 2.682444 6.953476 4.709614 6.683767 4.859712 1.098724 8.329959 2.143348 6.877476 2.127639 2.128895 9.031064 8.651108 4.042241 6.018762 7.213813 6.113482 7.654350 8.954588 0.000000 6.974195 2.690793 4.727110 4.862833 6.695447 8.327261 1.098715 6.880276 2.143147 9.038345 8.630724 2.127568 2.129164 6.019185 4.026499 7.216077 6.119567 7.959067 9.179485 8.957252 0.000000 2.079124 4.678588 2.736648 5.021918 4.028991 2.157763 5.840442 1.097511 4.414237 2.800719 2.789986 6.863203 6.146346 2.782675 4.027277 6.317519 4.932146 7.186842 8.601433 3.050392 6.294910 0.000000 2.073512 4.733707 2.782676 5.056377 4.037644 2.156189 5.889329 1.097200 4.477302 3.479413 2.732574 6.586078 6.223348 2.802180 4.073100 6.329830 4.951890 6.839000 8.312402 2.475704 6.583630 1.767373 0.000000 4.766319 2.082683 2.812767 4.057826 5.086318 5.889341 2.158738 4.486717 1.096994 6.595988 6.199891 3.480939 2.737239 4.095516 2.805943 6.354159 4.977412 7.227862 8.621189 6.588623 2.477109 3.832608 4.289302 0.000000 4.706071 2.088218 2.764547 4.049368 5.049567 5.833203 2.160555 4.417834 1.097428 6.865526 6.115577 2.802265 2.794985 4.047242 2.786910 6.340076 4.956606 6.859418 8.318279 6.292330 3.052087 4.146032 3.827183 1.768732 0.000000 3.324451 7.047382 4.974130 6.894956 5.271160 2.177484 8.322505 2.798652 6.921067 1.095365 2.825454 9.422614 8.566590 4.455052 6.204739 7.518842 6.416429 8.483728 9.706534 3.053996 8.643205 2.611758 3.794420 6.213079 6.748155 0.000000 3.976285 8.288171 6.052617 7.957932 6.022678 2.173070 9.627950 3.493727 8.187999 1.095590 2.713205 10.596242 9.855601 5.330402 7.345763 8.301444 7.306116 9.047133 10.217075 2.486102 10.067153 3.789760 4.309355 7.607638 7.837205 1.770592 0.000000 2.693136 7.151842 4.865853 6.475078 4.412323 2.188114 8.824178 2.829632 7.319883 1.094133 3.477755 9.722627 9.306001 3.927468 6.055311 6.604501 5.700296 7.406518 8.534213 2.460797 9.180926 3.210370 3.822440 6.818386 7.085881 1.772115 1.761950 0.000000 4.163058 7.054152 5.272225 7.619237 6.439045 2.178175 7.669537 2.827319 6.450143 2.797299 1.095190 8.726910 7.512788 5.252607 6.572295 8.816499 7.475811 9.577713 10.979902 3.055688 8.235484 2.630697 3.113712 5.808604 5.981568 2.666432 3.077839 3.829091 0.000000 4.622615 8.257146 6.247883 8.508117 6.959758 2.176194 9.080359 3.494872 7.791985 2.748930 1.095138 9.986210 8.999551 5.931428 7.598844 9.369866 8.147033 9.956424 11.298002 2.463755 9.719459 3.800006 3.731933 7.285885 7.198849 3.173918 2.489639 3.730804 1.773203 0.000000 4.089354 7.013061 5.216913 7.549684 6.355366 2.173726 7.650707 2.777812 6.431267 3.472149 1.095043 8.448418 7.539351 5.179957 6.515728 8.727802 7.394911 9.220286 10.653916 2.473167 8.398797 3.129989 2.514029 6.065036 5.707354 3.830631 3.720661 4.325835 1.772446 1.769836 0.000000 7.064756 3.332474 4.990840 5.277267 6.906824 8.314113 2.177360 6.920913 2.798641 9.422927 8.540226 1.095332 2.825390 6.206492 4.444102 7.522086 6.424228 7.714165 9.010599 8.636798 3.053869 6.748183 6.206219 3.796045 2.613290 9.354341 10.382442 9.591246 8.456339 9.593679 7.972023 0.000000 8.305096 3.983463 6.067703 6.020737 7.963732 9.623396 2.172922 8.190047 3.493732 10.600460 9.835285 1.095551 2.713078 7.341904 5.312190 8.294295 7.305670 8.621068 9.797938 10.063746 2.486191 7.840676 7.603235 4.311467 3.791984 10.387029 11.594926 10.761739 9.603983 10.910225 9.353019 1.770488 0.000000 7.154057 2.695818 4.869493 4.405911 6.471472 8.802730 2.188174 7.302314 2.829832 9.711574 9.268887 1.094001 3.477755 6.036540 3.903579 6.593581 5.693694 6.877189 8.036774 9.161949 2.460729 7.069188 6.793576 3.822709 3.210159 9.579779 10.747583 9.717619 9.152747 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8.525825 6.820731 8.511397 3.707121 3.705628 0.000000 3.556268 3.556765 2.756131 1.367219 1.366971 5.817174 5.804462 4.841794 4.841757 5.610769 7.198375 5.583253 7.188864 2.319613 2.319560 1.509562 0.000000 5.500039 5.450106 5.032969 3.276043 3.321987 7.965117 7.412530 6.860924 6.814617 7.977430 9.337178 6.912145 8.919966 4.495350 4.463426 1.555493 2.536766 0.000000 6.879460 6.833709 6.532185 4.635906 4.673067 9.311689 8.829496 8.284767 8.241222 9.280489 10.727934 8.360754 10.355161 5.939510 5.911838 2.568778 3.907998 1.542934 0.000000 2.731917 6.906653 4.661474 6.609095 4.795797 1.112076 7.957212 2.170753 6.947388 2.168475 2.166257 7.662378 8.442591 3.970152 5.948379 7.162689 6.050179 8.020012 9.269813 0.000000 6.855707 2.734896 4.624256 4.793696 6.579569 7.969164 1.111994 6.892850 2.170726 7.764826 8.441099 2.168613 2.166487 5.907415 3.953877 7.142589 6.037393 7.413133 8.733323 8.891288 0.000000 2.075291 4.359006 2.388921 4.814397 3.953861 2.192432 4.935035 1.103528 4.135332 2.780440 2.833655 4.615050 5.440668 2.587005 3.722303 6.274076 4.826323 6.962831 8.451801 3.090176 5.918681 0.000000 2.113514 5.836656 3.654187 5.830685 4.336974 2.185667 6.369600 1.109753 5.763338 3.511400 2.688225 5.707699 6.895949 3.237705 4.989899 6.757145 5.486400 7.236292 8.648730 2.536602 7.340446 1.789639 0.000000 5.871650 2.110927 3.680597 4.339028 5.850523 6.483877 2.186174 5.804409 1.109566 5.893604 6.999545 3.511329 2.688566 5.017208 3.249584 6.768092 5.495543 7.543696 8.907054 7.456568 2.536915 4.823865 6.548688 0.000000 4.362785 2.076191 2.392291 3.954836 4.816401 4.984774 2.191786 4.141429 1.103666 4.711489 5.482832 2.779083 2.832162 3.724666 2.589593 6.274889 4.827631 6.976237 8.460408 5.964734 3.089623 3.117761 4.800230 1.789751 0.000000 3.494974 5.151726 3.654883 5.670794 4.976594 2.193950 6.103170 2.847442 4.864372 1.106615 2.802872 6.392171 6.372272 3.862707 4.682931 7.071765 5.723580 8.188383 9.552340 3.096313 6.995356 2.618570 3.821821 5.005497 3.923244 0.000000 4.050171 6.710372 4.974491 6.792029 5.602272 2.197822 7.857901 3.525505 6.593712 1.105716 2.826307 8.051210 8.156239 4.737371 6.035514 7.699165 6.536801 8.882507 10.119910 2.501349 8.736286 3.816842 4.359271 6.729376 5.673224 1.790523 0.000000 2.724106 5.336504 3.500080 5.082290 3.870524 2.200289 6.870220 2.790242 5.534162 1.104695 3.521490 6.997754 7.475864 3.122125 4.476102 5.913640 4.758444 7.115875 8.355492 2.538176 7.649644 3.077375 3.828173 5.801118 4.732398 1.785861 1.789895 0.000000 4.195214 6.542139 4.881578 7.288808 6.338081 2.197591 6.657012 2.795112 5.923382 2.833855 1.107121 6.562823 6.591704 5.043606 6.142712 8.709861 7.296326 9.517274 10.966346 3.096759 7.730052 2.646987 3.025941 6.286295 4.822761 2.629603 3.219721 3.836991 0.000000 4.699830 7.823234 5.942493 8.205650 6.871620 2.197811 8.283407 3.505287 7.391876 2.793502 1.105133 8.191622 8.303949 5.764695 7.232928 9.257426 7.975379 10.161288 11.507624 2.524222 9.324318 3.840320 3.720436 7.699653 6.309099 3.123883 2.612418 3.820788 1.785790 0.000000 4.124695 7.547714 5.540699 7.883018 6.451443 2.208406 7.788101 2.785717 7.139621 3.525810 1.106565 7.381979 7.886630 5.305014 6.900607 8.910697 7.614837 9.570074 10.956281 2.514544 8.857613 3.214008 2.475939 7.677146 6.048542 3.833710 3.831262 4.381031 1.789678 1.788225 0.000000 5.022513 3.493695 3.563746 4.964230 5.600047 5.987485 2.193608 4.716672 2.843628 6.348201 6.247156 1.106522 2.805589 4.582496 3.825873 7.028438 5.689598 7.183705 8.686701 6.858841 3.096243 3.806247 4.802402 3.819040 2.612861 5.772451 7.383910 6.469784 5.619913 7.270465 6.370430 0.000000 6.579649 4.056750 4.889289 5.598219 6.720434 7.753004 2.198065 6.446876 3.525708 8.038271 8.035098 1.105732 2.824853 5.936106 4.704752 7.655977 6.507039 7.580723 8.972940 8.604705 2.503962 5.562687 6.509912 4.359798 3.814552 7.420307 9.079326 8.072353 7.378280 9.051545 8.138804 1.791119 0.000000 5.217324 2.730420 3.411913 3.864927 5.012141 6.784754 2.199534 5.408446 2.791212 6.990123 7.382270 1.104591 3.521191 4.378445 3.085169 5.869849 4.727684 5.855072 7.286371 7.540897 2.535533 4.639269 5.616660 3.828534 3.079359 6.506582 8.074895 6.827513 6.897899 8.406601 7.567497 1.785321 1.790056 0.000000 6.502051 4.198300 4.855884 6.337368 7.268455 6.658974 2.197594 5.876102 2.797098 6.633331 6.583049 2.831627 1.107198 6.112881 5.035465 8.697708 7.288250 9.163750 10.651716 7.722282 3.096983 4.781594 6.191246 3.029721 2.647485 5.720316 7.471988 6.967407 5.639963 7.382018 6.953910 2.629698 3.213297 3.836218 0.000000 7.759840 4.702716 5.901783 6.869819 8.172057 8.267909 2.198146 7.319076 3.505404 8.264317 8.273495 2.796738 1.105153 7.185476 5.749514 9.235823 7.961704 9.495762 10.908032 9.293635 2.523196 6.250854 7.563313 3.719810 3.840216 7.380109 9.151609 8.482947 7.365508 9.119285 8.569177 3.132566 2.613905 3.822053 1.785723 0.000000 7.533359 4.123608 5.530028 6.449891 7.874738 7.844811 2.208481 7.124704 2.783161 7.520572 7.933544 3.526123 1.106575 6.888745 5.300462 8.904989 7.610885 9.437026 10.832729 8.909440 2.516767 6.029318 7.609579 2.473582 3.209259 6.534739 8.315352 7.703783 7.002787 8.653103 8.448142 3.834484 3.831929 4.380547 1.789585 1.788128 0.000000 1.022094 5.571085 3.254436 4.606022 2.411544 2.891927 7.028249 2.166110 6.093306 3.518110 4.270221 6.502656 7.954434 2.022439 4.324715 4.758467 3.769605 5.417475 6.672193 2.685230 7.775374 3.006881 2.540329 6.831544 5.367688 4.175142 4.341901 3.073768 4.817458 5.006261 4.428256 5.930811 7.438192 6.024967 7.513646 8.744923 8.545446 0.000000 5.571449 1.022037 3.254105 2.412712 4.606896 7.080740 2.918295 6.095036 2.166705 6.613190 7.996531 3.559927 4.285982 4.324754 2.022488 4.757354 3.770967 5.349849 6.609367 7.826599 2.715658 5.364321 6.797508 2.520201 3.006188 6.055940 7.569807 6.142855 7.553211 8.808860 8.559741 4.205185 4.390940 3.122733 4.831359 5.029624 4.431446 6.347021 0.000000 4.782983 5.616006 4.745836 3.322070 2.565959 6.969560 7.925818 6.226077 6.938673 6.744642 8.472485 7.670157 9.321130 3.925632 4.430654 1.104502 2.138567 2.185351 2.806490 6.888663 8.089101 6.498323 6.806863 7.504719 6.911812 7.115967 7.485389 5.742821 8.786579 9.122376 8.852432 7.764003 8.544322 6.754933 9.415653 10.091126 9.708359 4.540617 5.679821 0.000000 5.601286 4.799809 4.745484 2.583162 3.308800 7.761456 7.169450 6.925052 6.241093 7.350969 9.196901 7.125239 8.619921 4.421430 3.935497 1.104900 2.138897 2.182764 2.800266 7.911167 7.111751 6.915474 7.596747 6.691636 6.492246 7.466777 8.152839 6.375363 9.308850 9.891158 9.671339 7.459271 7.952416 6.200681 8.910319 9.359001 8.896894 5.659555 4.565427 1.799721 0.000000 5.795223 4.945829 4.929442 3.031822 3.728987 8.256067 6.728948 7.043671 6.299892 8.267745 9.545334 6.221536 8.263770 4.675305 4.170104 2.180250 2.757501 1.107105 2.185725 8.444237 6.620910 6.983756 7.403936 7.047196 6.594789 8.340839 9.234678 7.473788 9.604385 10.427221 9.778367 6.626504 6.804554 5.138636 8.606963 8.762734 8.790575 5.886353 4.732944 3.091000 2.518519 0.000000 5.025286 5.739854 4.937533 3.680968 3.103142 7.532382 7.528275 6.373311 6.991615 7.747047 8.865073 6.839155 8.992345 4.222410 4.642399 2.181289 2.762805 1.107231 2.185212 7.512690 7.656688 6.583609 6.607819 7.822386 7.011553 8.039515 8.664824 6.955071 9.112779 9.716797 8.985972 6.971391 7.486870 5.794966 9.131194 9.539480 9.609574 4.839750 5.810300 2.520295 3.090166 1.780458 0.000000 7.500579 6.880681 6.894574 4.743504 5.205291 9.873520 8.950965 8.892664 8.331274 9.688269 11.305048 8.645141 10.482352 6.446463 6.098854 2.832249 4.229789 2.197702 1.106333 9.893240 8.743815 8.975626 9.352313 8.890048 8.663299 9.888614 10.507260 8.726561 11.485863 12.059964 11.617819 9.073579 9.258752 7.588401 10.864570 11.048427 10.864962 7.373260 6.511610 3.174978 2.611830 2.547663 3.110220 0.000000 6.919710 7.472956 6.899320 5.182798 4.773930 9.273209 9.568278 8.368777 8.866919 9.244300 10.733504 9.101573 11.067516 6.123580 6.431123 2.831079 4.231774 2.197919 1.106301 9.106624 9.554720 8.665873 8.732744 9.517317 8.984830 9.632991 10.006080 8.282815 11.075381 11.447534 10.955869 9.329509 9.773567 8.049339 11.285473 11.676241 11.539377 6.563814 7.333999 2.617551 3.166127 3.110709 2.548836 1.786855 0.000000 7.520442 7.454085 7.196664 5.379516 5.430236 10.006966 9.248321 8.887493 8.822926 10.096823 11.372898 8.647262 10.781398 6.628854 6.589730 3.534589 4.728383 2.199150 1.105576 9.959675 9.114586 9.050118 9.140519 9.552212 9.065660 10.361877 10.971895 9.219837 11.604229 12.200428 11.516821 8.999439 9.146642 7.548414 11.104273 11.241569 11.324178 7.303902 7.212466 3.819995 3.815018 2.535885 2.533805 1.787691 1.787705 0.000000 0.3151815 0.2302678 0.1464351 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= 230 230 232 232 233 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 12248 LenP2D= 37585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.01D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -821.860904583501 -821.998967458441 -0.138062874940 -822.349950335379 -0.350982876938 -822.354216441863 -0.004266106484 -822.359680362152 -0.005463920289 -822.360419614603 -0.000739252451 -822.360485862444 -0.000066247841 -822.360489257585 -0.000003395140 -822.360519905748 -0.000030648163 -822.360520180745 -0.000000274997 -822.360520232928 -0.000000052183 -822.360520458917 -0.000000225989 -822.360520465695 -0.000000006778 -822.360520466027 -0.000000000332 -822.360520466156 -0.000000000129 -822.360520466148 0.000000000008 -822.360520466 16 8.192373873265e+02 -4.795613320693e+03 1.712356130718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274601. IVT= 200666 IEndB= 200666 NGot= 4160749568 MDV= 3713827908 LenX= 3713827908 LenY= 3713767931 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.48362510e-01 -8.42144360e-01 1.71123528e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043304497 0.006649103 -0.006597775 0.001156104 0.022965173 -0.001095406 -0.006362028 -0.021255704 0.000682656 0.018526348 -0.007881164 -0.002541127 -0.002434314 0.020682077 0.000440390 -0.002142556 0.006052146 0.000799336 0.006260294 -0.000569731 -0.001730518 -0.014829346 -0.012067842 0.003294470 -0.006501483 -0.009772849 0.000388845 -0.001589084 0.001960115 -0.002200997 0.003453329 -0.002723153 0.001481671 0.002280088 -0.000790567 0.001991805 -0.003723391 0.002973907 -0.001493306 -0.064257793 0.003696028 0.010944697 0.003333607 -0.034220662 0.001342428 0.004508129 0.005276770 -0.005868015 0.019018709 0.021491056 -0.007006025 -0.000583193 -0.001256795 0.002499964 0.002296020 0.002744039 0.001054362 0.001300972 0.004785859 0.007837933 0.003286859 0.000615121 -0.008609729 0.000921636 -0.006158141 -0.004567707 0.001357467 -0.007172577 0.005001768 -0.007459774 -0.000344571 -0.003716531 -0.005208272 0.000928766 0.005152459 0.000601490 -0.003610193 -0.006268595 -0.006175569 0.002147324 0.000556625 0.004153601 0.005581018 -0.002883478 -0.000707073 -0.004874347 -0.005684475 -0.005530829 0.002505352 0.000416566 0.000944556 -0.004937148 0.005663414 -0.002697296 0.001057144 0.006680644 0.003177384 -0.005666207 -0.000031095 0.005426142 0.005588153 0.001406539 -0.003818940 -0.000591950 0.006416539 0.003543347 -0.005008752 -0.000019858 -0.005671105 -0.000862772 -0.004752092 0.000760350 0.006285263 -0.000677325 0.006453807 0.001996229 -0.000575798 -0.004505726 0.004586358 0.000101753 0.005203345 -0.003657796 -0.000956747 0.001686278 -0.006717543 0.002139373 -0.006425352 0.000775830 0.003101897 0.005928567 -0.001070121 -0.004302631 -0.002025504 0.006314699 -0.003509945 0.003765700 0.003553057 0.005693039 0.064257793 0.009482589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.375628258701 -822.375872472470 -0.000244213770 -822.375812183286 0.000060289185 -822.375809913304 0.000002269982 -822.375813020621 -0.000003107317 -822.375813050509 -0.000000029889 -822.375813087049 -0.000000036539 -822.375813091290 -0.000000004241 -822.375813091449 -0.000000000159 -822.375813091453 -0.000000000004 -822.375813091468 -0.000000000015 -822.375813091 11 8.182045696326e+02 -4.833590788928e+03 1.732127195025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274601. IVT= 200666 IEndB= 200666 NGot= 4160749568 MDV= 3713827908 LenX= 3713827908 LenY= 3713767931 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= 29890 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 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 -14.017036 -14.017019 -13.983630 -13.977908 -13.977758 -9.995311 -9.995283 -9.960860 -9.925295 -9.925258 -9.905867 -9.905360 -9.885194 -9.884955 -9.884400 -9.882561 -9.876831 -9.876398 -9.874354 -0.932941 -0.874986 -0.844269 -0.798733 -0.779811 -0.722660 -0.719484 -0.701985 -0.643632 -0.629541 -0.616434 -0.612217 -0.611887 -0.581654 -0.547585 -0.517457 -0.515229 -0.513315 -0.489475 -0.484249 -0.436514 -0.429324 -0.416234 -0.412186 -0.410143 -0.396786 -0.390147 -0.389442 -0.379633 -0.375151 -0.352613 -0.349823 -0.347092 -0.337787 -0.336235 -0.327899 -0.327401 -0.323664 -0.321341 -0.310245 -0.301859 -0.294103 -0.292762 -0.291052 -0.289691 -0.285848 -0.281984 -0.277778 -0.273893 -0.257530 -0.198198 -0.196642 -0.196244 -0.187807 -0.042314 -0.024513 0.070049 0.079143 0.081922 0.083881 0.091062 0.101051 0.104552 0.111426 0.118799 0.121709 0.124196 0.124829 0.129267 0.133211 0.139176 0.139815 0.151933 0.152934 0.156703 0.158668 0.160506 0.165661 0.169889 0.173864 0.174952 0.183036 0.187049 0.189817 0.192128 0.194926 0.198658 0.201208 0.201916 0.205334 0.206378 0.208056 0.220149 0.227598 0.231665 0.238483 0.239196 0.243435 0.255225 0.263158 0.273806 0.276149 0.276750 0.281880 0.283761 0.296932 0.300593 0.308213 0.310747 0.314520 0.318919 0.325617 0.327500 0.335409 0.340138 0.340791 0.354062 0.354694 0.361160 0.363481 0.372709 0.376527 0.377873 0.384430 0.390486 0.409414 0.419599 0.426215 0.430512 0.436469 0.440881 0.446677 0.456942 0.467845 0.470257 0.478372 0.479503 0.491053 0.513249 0.520363 0.532476 0.546355 0.568022 0.574771 0.595463 0.611526 0.620725 0.650388 0.674478 0.688398 0.719643 0.729443 0.755147 0.759473 0.765659 0.784811 0.786597 0.815420 0.826075 0.840088 0.867519 0.868414 0.880918 0.923199 0.942360 0.945891 0.953151 0.966940 0.974570 0.982691 0.990087 1.002800 1.018198 1.030861 1.039731 1.054453 1.060014 1.060541 1.075594 1.081454 1.088281 1.102729 1.109565 1.117993 1.133059 1.135232 1.136913 1.151994 1.158008 1.172990 1.178713 1.201261 1.227313 1.244472 1.253546 1.267903 1.275785 1.285795 1.338036 1.361090 1.406596 1.450766 1.467918 1.504917 1.544517 1.599104 22.440204 22.467323 22.469995 22.501460 22.506259 22.585544 22.613476 22.621541 22.636266 22.638500 22.658300 22.661635 22.664857 22.683860 31.497131 31.510963 31.539271 31.569680 31.600532 22.045155 22.045160 22.045198 22.045337 22.045368 15.956877 15.956953 15.955845 15.958269 15.958295 15.959911 15.959906 15.957205 15.957209 15.959101 15.955797 15.957138 15.957130 15.957769 1.800152 1.903764 1.894239 2.050992 2.027523 1.417556 1.473468 1.399009 1.532459 1.649792 1.475406 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2.182476 1.690587 1.750410 1.694413 2.254413 2.220090 2.000509 2.429798 2.181993 2.538581 2.185445 2.222854 2.410693 2.326301 2.480515 2.457704 2.188842 2.052597 2.951560 2.166559 3.773614 2.150302 1.962625 2.144604 2.048044 2.069672 2.288847 2.096143 2.229085 2.124200 2.210706 2.351253 2.174556 2.359161 2.742225 2.771721 2.703150 2.605843 2.903677 2.886731 2.988012 2.673261 2.852724 2.953713 2.784276 3.019735 3.060316 2.846254 2.993534 3.022293 2.884576 2.862106 2.772761 2.592377 2.624652 2.548084 2.638475 2.679754 2.682592 2.554427 2.618774 2.613618 2.572959 2.610440 2.600804 2.606559 2.605185 2.724843 2.771227 2.735405 2.605900 2.729691 2.707868 2.669387 2.854557 2.715225 2.997377 3.109903 3.582661 3.117441 3.525044 3.824275 3.787244 4.102707 57.398113 57.408413 57.400957 57.413247 57.413271 57.407996 57.398767 57.398220 57.397368 57.397638 57.387896 57.373134 57.371448 57.380024 80.072515 80.072471 80.075143 80.069795 80.070486 8.182045696326D+02 PT7805.300S Tue May 2 18:03:38 2017 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.15910 0.83118 0.82002 0.71702 0.99381 0.99278 1.13857 0.15917 0.15331 0.38417 1.15910 0.83118 0.81995 0.71719 1.01877 0.96399 1.14230 0.20320 0.09755 0.39511 1.15961 0.83046 0.87346 0.72117 0.99434 1.03750 0.94157 0.14618 0.17813 0.25270 1.15972 0.83034 0.88175 0.73849 1.06872 0.91189 0.96332 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0.000008615 -0.000007052 -0.000005939 -0.000000470 -0.000001806 -0.000001560 0.000007327 0.000002593 -0.000009959 0.000004348 0.000004702 -0.000007594 -0.000006326 0.000005450 0.000004657 -0.000002204 0.000008145 0.000002541 -0.000007011 0.000000574 0.000003170 -0.000000322 0.000005679 -0.000000388 -0.000004339 0.000005661 0.000000150 -0.000002298 -0.000019483 0.000001606 -0.000004052 -0.000004609 0.000003718 -0.000006863 -0.000003360 -0.000000813 0.000002280 -0.000009273 0.000001367 0.000004877 -0.000002541 0.000004411 0.000001219 -0.000004310 0.000003668 0.000002202 -0.000001210 0.000007607 0.000001347 -0.000005595 0.000003945 0.000000802 -0.000000833 0.000005134 0.000000823 238.18329999999986 AuxInfo=1/0/N:19,10,11,12,13,18,16,8,9,6,7,17,14,15,1,2,5,4,3/E:(2,3,4,5)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.2,18.2,19.2/rA:46NNN2N2N2CCCCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s6;s7;s7;s1s3s5;s2s3s4;;s4s5s16;s16;s18;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000033413 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H27N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 238.18329999999986 0 1 AuxInfo=1/0/N:19,10,11,12,13,18,16,8,9,6,7,17,14,15,1,2,5,4,3/E:(2,3,4,5)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.2,18.2,19.2/rA:46NNN2N2N2CCCCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s6;s7;s7;s1s3s5;s2s3s4;;s4s5s16;s16;s18;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24094.inp" -scrdir="/scratch/" chk=000033413-Freq.chk nprocshared=8 mem=31GB #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 000033413 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000055 0.084116 0.025497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.439091e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.8832561286 244 564 244 73 73 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 46 46 46 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 0 238.18329999999986 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0.000000 5.610415 3.071171 3.814044 4.671507 5.759804 6.801539 1.544567 5.520697 2.559945 7.003192 7.188261 0.000000 6.950763 3.857845 5.033902 6.099116 7.374124 7.402500 1.546337 6.528271 2.532446 7.281013 7.487960 2.555621 0.000000 1.372387 3.572365 1.369673 2.739494 1.385377 3.609535 5.267568 2.525282 4.258816 3.701583 4.921389 4.921826 6.356500 0.000000 3.572892 1.372374 1.369883 1.384874 2.739645 5.310251 3.593235 4.260850 2.525151 5.010450 6.389005 3.669322 4.910613 2.302340 0.000000 4.791363 4.789958 4.265417 2.458583 2.460476 7.083280 7.064349 6.175956 6.174522 6.858986 8.525825 6.820731 8.511398 3.707122 3.705628 0.000000 3.556267 3.556766 2.756131 1.367220 1.366971 5.817173 5.804462 4.841794 4.841756 5.610769 7.198374 5.583253 7.188864 2.319613 2.319560 1.509563 0.000000 5.500039 5.450106 5.032969 3.276044 3.321988 7.965117 7.412530 6.860924 6.814616 7.977431 9.337178 6.912144 8.919967 4.495350 4.463426 1.555493 2.536766 0.000000 6.879459 6.833709 6.532184 4.635906 4.673067 9.311688 8.829495 8.284767 8.241221 9.280489 10.727933 8.360753 10.355160 5.939509 5.911837 2.568777 3.907998 1.542933 0.000000 2.731917 6.906653 4.661474 6.609095 4.795797 1.112076 7.957211 2.170752 6.947388 2.168474 2.166257 7.662378 8.442591 3.970152 5.948379 7.162689 6.050178 8.020012 9.269812 0.000000 6.855707 2.734896 4.624255 4.793696 6.579569 7.969164 1.111994 6.892851 2.170726 7.764826 8.441100 2.168613 2.166487 5.907415 3.953877 7.142589 6.037393 7.413133 8.733323 8.891288 0.000000 2.075291 4.359006 2.388921 4.814396 3.953860 2.192432 4.935035 1.103529 4.135332 2.780439 2.833656 4.615049 5.440668 2.587005 3.722303 6.274076 4.826323 6.962831 8.451800 3.090177 5.918681 0.000000 2.113514 5.836656 3.654187 5.830685 4.336974 2.185667 6.369600 1.109754 5.763338 3.511400 2.688225 5.707698 6.895949 3.237705 4.989899 6.757145 5.486400 7.236292 8.648730 2.536603 7.340445 1.789640 0.000000 5.871650 2.110926 3.680596 4.339028 5.850522 6.483876 2.186174 5.804408 1.109566 5.893603 6.999545 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2.805589 4.582496 3.825873 7.028439 5.689598 7.183705 8.686701 6.858841 3.096243 3.806247 4.802402 3.819040 2.612861 5.772451 7.383910 6.469784 5.619914 7.270465 6.370430 0.000000 6.579649 4.056750 4.889289 5.598219 6.720434 7.753004 2.198066 6.446877 3.525708 8.038271 8.035099 1.105732 2.824854 5.936106 4.704752 7.655977 6.507039 7.580723 8.972939 8.604705 2.503962 5.562687 6.509912 4.359798 3.814552 7.420308 9.079327 8.072354 7.378281 9.051545 8.138804 1.791119 0.000000 5.217324 2.730420 3.411913 3.864927 5.012141 6.784754 2.199533 5.408446 2.791212 6.990123 7.382270 1.104591 3.521191 4.378445 3.085169 5.869849 4.727683 5.855072 7.286370 7.540897 2.535533 4.639269 5.616660 3.828534 3.079359 6.506582 8.074895 6.827513 6.897899 8.406600 7.567497 1.785321 1.790056 0.000000 6.502051 4.198300 4.855884 6.337368 7.268454 6.658973 2.197595 5.876102 2.797099 6.633330 6.583048 2.831627 1.107198 6.112881 5.035465 8.697709 7.288250 9.163750 10.651715 7.722282 3.096983 4.781593 6.191246 3.029721 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6.915474 7.596748 6.691635 6.492246 7.466776 8.152839 6.375363 9.308850 9.891158 9.671338 7.459271 7.952416 6.200681 8.910319 9.359000 8.896894 5.659555 4.565427 1.799721 0.000000 5.795223 4.945829 4.929442 3.031821 3.728987 8.256066 6.728948 7.043670 6.299892 8.267745 9.545333 6.221536 8.263770 4.675304 4.170104 2.180250 2.757501 1.107104 2.185725 8.444237 6.620910 6.983756 7.403935 7.047195 6.594789 8.340838 9.234677 7.473787 9.604384 10.427220 9.778367 6.626504 6.804554 5.138636 8.606962 8.762733 8.790575 5.886353 4.732944 3.090999 2.518519 0.000000 5.025286 5.739855 4.937533 3.680968 3.103143 7.532383 7.528275 6.373311 6.991614 7.747047 8.865073 6.839155 8.992345 4.222410 4.642399 2.181289 2.762805 1.107231 2.185211 7.512690 7.656688 6.583609 6.607819 7.822386 7.011553 8.039515 8.664824 6.955072 9.112779 9.716797 8.985972 6.971391 7.486870 5.794966 9.131194 9.539480 9.609574 4.839750 5.810300 2.520295 3.090166 1.780458 0.000000 7.500579 6.880681 6.894574 4.743504 5.205292 9.873520 8.950965 8.892664 8.331273 9.688269 11.305047 8.645141 10.482352 6.446462 6.098854 2.832249 4.229789 2.197702 1.106333 9.893240 8.743816 8.975626 9.352313 8.890048 8.663299 9.888614 10.507260 8.726561 11.485863 12.059964 11.617819 9.073579 9.258752 7.588401 10.864570 11.048427 10.864962 7.373260 6.511610 3.174978 2.611830 2.547663 3.110220 0.000000 6.919710 7.472957 6.899320 5.182799 4.773931 9.273210 9.568278 8.368778 8.866919 9.244301 10.733504 9.101574 11.067517 6.123581 6.431123 2.831079 4.231775 2.197919 1.106301 9.106624 9.554721 8.665873 8.732744 9.517316 8.984831 9.632991 10.006080 8.282816 11.075381 11.447534 10.955869 9.329509 9.773567 8.049339 11.285473 11.676240 11.539377 6.563814 7.334000 2.617551 3.166128 3.110709 2.548837 1.786855 0.000000 7.520442 7.454086 7.196664 5.379516 5.430236 10.006966 9.248321 8.887492 8.822926 10.096823 11.372897 8.647262 10.781398 6.628854 6.589730 3.534589 4.728383 2.199149 1.105576 9.959675 9.114587 9.050118 9.140519 9.552211 9.065660 10.361876 10.971895 9.219837 11.604229 12.200428 11.516820 8.999439 9.146642 7.548414 11.104273 11.241569 11.324178 7.303902 7.212466 3.819995 3.815018 2.535885 2.533805 1.787691 1.787705 0.000000 C14H27N5 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 0 238.18329999999986 AuxInfo=1/0/N:19,10,11,12,13,18,16,8,9,6,7,17,14,15,1,2,5,4,3/E:(2,3,4,5)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.2,18.2,19.2/rA:46NNN2N2N2CCCCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s6;s7;s7;s1s3s5;s2s3s4;;s4s5s16;s16;s18;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3151815 0.2302678 0.1464351 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= 14196 NPrTT= 70605 LenC2= 12248 LenP2D= 37585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.01D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 234 234 234 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -821.899033106790 -822.021848358457 -0.122815251667 -822.361848023207 -0.339999664750 -822.365646475678 -0.003798452471 -822.374206877122 -0.008560401445 -822.375612497124 -0.001405620001 -822.375676178026 -0.000063680902 -822.375678833062 -0.000002655036 -822.375808378275 -0.000129545213 -822.375808381637 -0.000000003362 -822.375808675658 -0.000000294021 -822.375808843714 -0.000000168056 -822.375808850718 -0.000000007004 -822.375808851013 -0.000000000295 -822.375808851152 -0.000000000139 -822.375808851140 0.000000000012 -822.375808851 16 8.182045638303e+02 -4.833590766889e+03 1.732127138079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275013. IVT= 201078 IEndB= 201078 NGot= 4160749568 MDV= 3713827496 LenX= 3713827496 LenY= 3713767519 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= 29890 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454087300. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.35D+02 1.03D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.19D+02 2.68D+00. 138 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 2.00D-01 4.65D-02. 138 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 6.69D-05 6.68D-04. 63 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 4.94D-09 6.49D-06. 4 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 9.03D-13 7.61D-08. 1 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 3.10D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 620 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.064 2.181 213.130 5.386 -15.844 145.159 345.397 -0.099 377.956 18.491 -55.668 241.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2661.100S Tue May 2 18:09:24 2017 -14.01704 -14.01703 -13.98364 -13.97792 -13.97776 -9.99532 -9.99528 -9.96087 -9.92529 -9.92525 -9.90586 -9.90536 -9.88519 -9.88496 -9.88440 -9.88256 -9.87682 -9.87640 -9.87436 -0.93295 -0.87499 -0.84427 -0.79873 -0.77982 -0.72266 -0.71948 -0.70199 -0.64363 -0.62954 -0.61644 -0.61222 -0.61189 -0.58165 -0.54759 -0.51746 -0.51523 -0.51331 -0.48948 -0.48425 -0.43651 -0.42932 -0.41623 -0.41218 -0.41014 -0.39678 -0.39014 -0.38944 -0.37963 -0.37515 -0.35261 -0.34982 -0.34709 -0.33779 -0.33623 -0.32790 -0.32740 -0.32367 -0.32134 -0.31025 -0.30186 -0.29410 -0.29276 -0.29105 -0.28969 -0.28585 -0.28198 -0.27778 -0.27389 -0.25754 -0.19820 -0.19665 -0.19625 -0.18781 -0.04232 -0.02451 0.07005 0.07914 0.08193 0.08388 0.09107 0.10106 0.10455 0.11143 0.11881 0.12171 0.12420 0.12483 0.12927 0.13322 0.13918 0.13981 0.15194 0.15293 0.15671 0.15867 0.16051 0.16567 0.16988 0.17386 0.17495 0.18304 0.18706 0.18982 0.19213 0.19494 0.19866 0.20121 0.20192 0.20533 0.20638 0.20805 0.22015 0.22761 0.23167 0.23849 0.23919 0.24345 0.25523 0.26318 0.27382 0.27616 0.27676 0.28188 0.28377 0.29693 0.30059 0.30822 0.31075 0.31452 0.31892 0.32563 0.32749 0.33541 0.34015 0.34080 0.35406 0.35470 0.36117 0.36348 0.37270 0.37652 0.37787 0.38445 0.39051 0.40946 0.41959 0.42621 0.43049 0.43647 0.44089 0.44668 0.45696 0.46784 0.47027 0.47837 0.47951 0.49105 0.51328 0.52037 0.53249 0.54635 0.56802 0.57479 0.59547 0.61155 0.62063 0.65039 0.67450 0.68838 0.71964 0.72947 0.75513 0.75948 0.76564 0.78482 0.78658 0.81543 0.82608 0.84010 0.86753 0.86841 0.88091 0.92318 0.94236 0.94589 0.95315 0.96694 0.97457 0.98269 0.99010 1.00280 1.01821 1.03087 1.03973 1.05446 1.06001 1.06054 1.07559 1.08145 1.08829 1.10273 1.10956 1.11800 1.13306 1.13524 1.13691 1.15200 1.15801 1.17299 1.17871 1.20126 1.22731 1.24447 1.25355 1.26791 1.27578 1.28580 1.33803 1.36109 1.40663 1.45079 1.46792 1.50493 1.54457 1.59908 22.44020 22.46732 22.46999 22.50146 22.50626 22.58554 22.61348 22.62154 22.63627 22.63850 22.65830 22.66164 22.66486 22.68386 31.49712 31.51096 31.53927 31.56967 31.60052 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 N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.349159 -0.348325 -0.135203 -0.113492 -0.113787 -0.031484 -0.028801 -0.370853 -0.373803 -0.689379 -0.698625 -0.689053 -0.698693 0.058634 0.059438 -0.450453 0.055241 -0.366551 -0.685124 0.188008 0.188082 0.239782 0.210706 0.210805 0.239493 0.207104 0.209658 0.233191 0.208454 0.218256 0.211073 0.207467 0.209239 0.232647 0.208411 0.218217 0.210805 0.311058 0.311136 0.212498 0.210535 0.216704 0.215144 0.211512 0.211674 0.217814 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 N N N N N C C C C C C C C C C C C C C -0.038101 -0.037189 -0.135203 -0.113492 -0.113787 0.156524 0.159280 0.079635 0.076494 -0.039425 -0.060842 -0.039701 -0.061259 0.058634 0.059438 -0.027420 0.055241 0.065297 -0.044125 0.00000 9.31279247e-01 1.77186545e-01 1.75800958e-01 2.36064306e+02 2.18133830e+00 2.13130146e+02 5.38611550e+00 -1.58438310e+01 1.45159369e+02 -6.3617 -5.2991 -2.6167 -0.0004 0.0003 0.0006 16.7481 19.2016 28.2134 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4466 18.8417 28.0953 30.0903 35.1070 48.0169 56.5940 79.3321 97.7436 140.3847 162.1206 173.4968 193.5166 197.9903 218.7282 228.0979 233.2659 235.6627 250.9791 257.1202 263.6957 275.7035 295.3326 321.3993 354.2319 396.6782 407.6927 411.5885 419.0963 520.8819 556.9562 570.8989 603.5690 609.5116 634.6167 657.7561 711.6028 722.2404 746.1900 807.2474 810.5370 813.1622 866.6100 882.1993 897.7250 900.2597 903.7679 913.9962 916.0446 932.1005 933.8748 960.3163 961.8719 965.7338 1009.5734 1053.4771 1069.5811 1090.6965 1106.6857 1132.4301 1134.7354 1146.8338 1161.1232 1167.6069 1179.2919 1179.7958 1205.3549 1229.5257 1241.9047 1258.4835 1274.3454 1280.7641 1291.7428 1294.7913 1322.6236 1335.7301 1336.9168 1340.8669 1345.0705 1352.4490 1364.9696 1376.4226 1377.9766 1385.9058 1394.9522 1395.9115 1414.0948 1452.1167 1458.0318 1459.8750 1466.5003 1467.5909 1470.8323 1471.8462 1475.0033 1475.6857 1479.9265 1480.7507 1484.9087 1486.9842 1487.2353 1495.9854 1513.3757 1535.3411 1588.2168 2950.9147 2952.7539 2966.1242 2968.5958 2969.6169 2971.3925 2971.9997 2976.2312 2976.7115 2985.5358 3009.6055 3033.7274 3060.2451 3060.4042 3067.3979 3067.6898 3068.2758 3071.8844 3072.2192 3072.6200 3075.9159 3076.3960 3080.4042 3080.6426 3085.5970 3550.3199 3551.9902 3.1312 2.9479 3.2571 3.2823 3.4397 2.8511 2.6986 1.7798 4.1705 3.2630 6.3152 3.5159 1.0787 1.0783 1.6025 1.1725 1.8572 1.2107 2.2200 2.8782 2.6453 3.5559 3.5046 3.1580 2.3158 2.8010 1.8654 1.8674 2.9595 2.9831 3.1265 4.4304 1.2736 1.2658 4.4024 4.1534 10.7551 6.5615 1.1189 4.9054 2.6584 3.7954 1.3187 2.1775 1.4455 4.7330 1.6563 1.2507 1.2839 1.7898 1.7318 1.5433 1.5686 3.3340 2.5733 2.9294 1.9189 2.1605 2.0020 2.3089 2.2475 3.0701 2.7786 2.2480 1.8150 1.8081 4.0187 1.4576 1.5112 1.2744 1.3126 1.1408 1.2950 1.3093 1.7619 1.5226 1.4596 1.5240 1.5040 1.5712 1.7886 1.2149 1.2177 1.2139 1.2560 1.2294 2.6731 1.1664 1.0850 1.0991 1.0473 1.0524 1.0916 1.0881 1.0581 1.0465 1.0549 1.0530 1.0780 1.0730 1.0565 2.4973 2.6135 5.3583 5.2515 1.0835 1.0835 1.0610 1.0418 1.0408 1.0571 1.0363 1.0367 1.0378 1.0596 1.0584 1.1010 1.0993 1.0994 1.0981 1.1015 1.0986 1.0992 1.0983 1.0983 1.0976 1.0975 1.0990 1.0989 1.1045 1.0761 1.0762 0.0005 0.0006 0.0015 0.0018 0.0025 0.0039 0.0051 0.0066 0.0235 0.0379 0.0978 0.0624 0.0238 0.0249 0.0452 0.0359 0.0595 0.0396 0.0824 0.1121 0.1084 0.1592 0.1801 0.1922 0.1712 0.2597 0.1827 0.1864 0.3063 0.4769 0.5714 0.8508 0.2734 0.2771 1.0446 1.0587 3.2088 2.0166 0.3670 1.8834 1.0290 1.4786 0.5835 0.9985 0.6864 2.2601 0.7971 0.6156 0.6348 0.9162 0.8899 0.8386 0.8550 1.8320 1.5453 1.9155 1.2934 1.5143 1.4447 1.7445 1.7051 2.3790 2.2072 1.8057 1.4872 1.4828 3.4401 1.2983 1.3732 1.1892 1.2559 1.1026 1.2732 1.2933 1.8159 1.6006 1.5371 1.6144 1.6032 1.6932 1.9634 1.3561 1.3624 1.3737 1.4400 1.4115 3.1493 1.4492 1.3590 1.3802 1.3270 1.3355 1.3914 1.3888 1.3563 1.3427 1.3613 1.3603 1.4004 1.3978 1.3768 3.2929 3.5267 7.4419 7.8046 5.5590 5.5659 5.5000 5.4092 5.4078 5.4992 5.3929 5.4106 5.4178 5.5645 5.6484 5.9701 6.0659 6.0666 6.0877 6.1072 6.0938 6.1112 6.1079 6.1092 6.1187 6.1199 6.1442 6.1447 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