Gaussian 09 GINC-KIMIK2133 CBGUSER 000037507 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.19169999999974 0 1 AuxInfo=1/0/N:25,24,13,23,22,17,16,19,18,12,11,10,9,15,14,21,20,8,7,2,1,6,5,4,3/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:49O1O1OOO1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s9;s1s7;s2s8;s14;s15;s16;s17;s3s5s18;s4s6s19;s3;s4;s22;s23;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29920.inp" -scrdir="/scratch/" chk=000037507.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 000037507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 14 14 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 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 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 0 0 2 2 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 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 24 24 24 25 25 25 14 15 20 22 21 23 20 21 9 11 14 10 12 15 10 13 26 27 28 12 29 30 31 32 33 34 35 16 17 18 36 19 37 20 38 21 39 24 40 41 25 42 43 44 45 46 47 48 49 1.2323 1.2323 1.3603 1.4316 1.3604 1.4315 1.2209 1.2208 1.4784 1.4743 1.397 1.4663 1.4599 1.3909 1.5356 1.5325 1.0969 1.0905 1.0972 1.5247 1.0961 1.0923 1.0969 1.0945 1.095 1.095 1.0954 1.4771 1.4763 1.3363 1.0826 1.3363 1.0816 1.4793 1.085 1.4792 1.085 1.5138 1.0958 1.0957 1.5138 1.0957 1.0957 1.0936 1.095 1.095 1.095 1.095 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 20 21 9 9 11 10 10 12 7 7 7 10 10 13 8 8 8 9 9 27 7 7 7 12 12 29 8 8 8 11 11 31 9 9 9 33 33 34 1 1 7 2 2 8 14 14 18 15 15 19 16 16 20 17 17 21 3 3 5 4 4 6 3 3 3 24 24 40 4 4 4 25 25 42 22 22 22 44 44 45 23 23 23 47 47 48 3 4 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 11 14 14 12 15 15 10 13 26 13 26 26 9 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 7 16 16 8 17 17 18 36 36 19 37 37 20 38 38 21 39 39 5 18 18 6 19 19 24 40 41 40 41 41 25 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.4422 115.4393 116.2059 118.239 124.9925 113.3962 126.9975 119.5995 112.0861 110.4619 108.5102 111.6222 107.2245 106.6853 111.1012 112.7322 106.442 109.7123 109.6636 107.0279 112.2099 106.8894 111.1856 110.4976 108.2517 107.7231 111.0959 107.0507 111.2482 110.1697 109.8103 107.3612 111.8769 110.7342 110.713 107.9577 107.4665 107.9323 124.6668 117.5158 117.8155 124.5934 117.4818 117.9247 118.2235 119.5773 122.1758 118.2199 119.9203 121.8224 119.2916 122.734 117.9624 119.2917 122.7558 117.9367 126.9774 107.6252 125.3974 126.9691 107.6246 125.4063 109.01 109.4545 109.4552 109.76 109.7597 109.3872 109.0091 109.4591 109.4639 109.7539 109.7543 109.3863 110.9552 110.6107 110.6036 108.8454 108.8397 106.8721 110.6045 110.6024 110.9577 106.8713 108.8422 108.8486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 22 22 20 20 20 23 23 21 21 21 11 11 11 14 14 14 9 9 9 14 14 14 9 9 11 11 12 12 12 15 15 15 10 10 10 15 15 15 10 10 12 12 7 7 7 13 13 13 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 29 29 29 30 30 30 1 1 7 7 2 2 8 8 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 3 3 3 40 40 40 41 41 41 4 4 4 42 42 42 43 43 43 3 3 3 3 3 4 4 4 4 4 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 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 22 22 22 21 21 23 23 23 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 5 18 24 40 41 6 19 25 42 43 10 13 26 10 13 26 12 29 30 12 29 30 1 16 1 16 9 27 28 9 27 28 11 31 32 11 31 32 2 17 2 17 8 27 28 8 27 28 8 27 28 33 34 35 33 34 35 33 34 35 8 31 32 8 31 32 8 31 32 18 36 18 36 19 37 19 37 20 38 20 38 21 39 21 39 3 5 3 5 4 6 4 6 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 -0.0006 179.9768 -179.9984 -59.937 59.9401 -0.0143 179.9706 -179.9929 59.9509 -59.9333 45.6147 -79.5447 163.8342 -142.5523 92.2884 -24.3328 -46.3504 74.9314 -167.7538 142.4369 -96.2813 21.0334 8.9539 -170.5337 -179.9966 0.5158 56.3816 -179.9996 -62.9552 -122.6572 0.9617 118.006 -57.1047 63.2189 -179.7718 122.0124 -117.6641 -0.6548 178.9817 -0.8992 -0.0036 -179.8846 -48.9441 -174.2712 68.4475 75.5739 -49.7533 -167.0346 -167.9238 66.7491 -50.5323 62.9694 -176.5499 -56.8732 -62.4527 58.0279 177.7046 -179.2824 -58.8017 60.875 50.4061 -68.0525 173.8999 -68.7805 172.7609 54.7133 173.4773 55.0187 -63.0289 30.4758 -147.8028 -149.9994 31.722 -29.8843 147.9317 150.0052 -32.1788 179.9842 1.2658 -1.7845 179.4971 179.9831 -1.4902 2.2109 -179.2624 -179.9751 0.0028 -1.1957 178.7822 -179.986 -0.0009 1.4164 -178.5984 -179.9991 59.0985 -59.1088 60.1282 -60.7742 -178.9815 -60.1258 178.9718 60.7646 -59.0988 59.1028 -179.9946 60.7753 178.9769 -60.1206 -178.979 -60.7774 60.1251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 13987 LenP2D= 42692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.92D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00240 0.00338 0.00584 0.00586 0.00647 0.00863 0.01018 0.01042 0.01046 0.01071 0.01190 0.01275 0.01460 0.01623 0.01742 0.01982 0.01988 0.02026 0.02073 0.02213 0.02218 0.02893 0.02914 0.02954 0.03715 0.04174 0.04527 0.04593 0.04910 0.05018 0.05054 0.05321 0.05410 0.05458 0.05494 0.05559 0.05611 0.05674 0.05681 0.05687 0.05818 0.05818 0.05863 0.06184 0.06309 0.06340 0.08451 0.08928 0.09140 0.09153 0.09255 0.10818 0.11087 0.11346 0.13570 0.13577 0.14162 0.15210 0.15717 0.15884 0.15990 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16022 0.16102 0.16193 0.18284 0.21439 0.21915 0.21992 0.22005 0.22051 0.22139 0.22745 0.23883 0.24566 0.24988 0.25000 0.25000 0.25003 0.25005 0.25128 0.25217 0.27255 0.27677 0.28612 0.29250 0.29416 0.30503 0.30973 0.31724 0.33398 0.33581 0.33896 0.34011 0.34054 0.34075 0.34144 0.34155 0.34159 0.34164 0.34204 0.34239 0.34240 0.34240 0.34242 0.34256 0.34272 0.34321 0.34402 0.34438 0.34511 0.34659 0.34740 0.34879 0.35311 0.35401 0.35448 0.35700 0.35791 0.35901 0.36617 0.39810 0.40769 0.46064 0.47370 0.51527 0.52877 0.56109 0.58056 0.59330 0.81887 0.90173 0.92733 0.95014 RFO step: Lambda=-5.31647252D-07. 1 2 3 0.00159504 0.00000141 0.00000000 0.00000067 0.00000063 0.00000063 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 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.41404 2.41235 2.63880 2.82569 2.63837 2.82590 2.37830 2.37839 2.82149 2.79682 2.64492 2.79120 2.79183 2.64346 2.93799 2.91867 2.08646 2.07614 2.09421 2.92471 2.09210 2.07623 2.09410 2.08202 2.08743 2.08835 2.08469 2.82622 2.82501 2.57258 2.06942 2.57203 2.06927 2.80372 2.06829 2.80380 2.06833 2.88106 2.08869 2.08882 2.88097 2.08877 2.08873 2.08856 2.08487 2.08482 2.08485 2.08482 2.08856 2.02463 2.02439 2.00955 2.05458 2.21904 1.96727 2.24093 2.07227 1.90253 1.94963 1.83964 1.96633 1.89309 1.90756 1.93872 1.94147 1.89705 1.90198 1.89699 1.88640 1.93208 1.91837 1.93194 1.90169 1.89500 1.88376 1.92570 1.90299 1.88292 1.91243 1.92990 1.90946 1.95965 1.91773 1.92311 1.88081 1.89648 1.88402 2.11123 2.10625 2.06567 2.11053 2.11333 2.05927 2.09899 2.12735 2.05651 2.10003 2.12465 2.05841 2.10704 2.10698 2.06916 2.10645 2.10702 2.06972 2.15391 1.92207 2.20721 2.15408 1.92258 2.20653 1.86385 1.88953 1.88759 1.96756 1.96692 1.88549 1.86405 1.88885 1.88783 1.96736 1.96724 1.88557 1.91554 1.93649 1.93639 1.89125 1.89120 1.89176 1.93628 1.93685 1.91536 1.89180 1.89119 1.89115 0.00311 -3.13958 -3.11949 -0.99643 1.04247 0.00032 -3.14132 3.12621 1.00364 -1.03512 0.92509 -1.25921 2.95416 -2.21221 1.88668 -0.18314 -0.92931 1.17236 -3.03151 2.20752 -1.97400 0.10531 0.04769 -3.08390 -3.08903 0.06256 1.01299 3.13497 -1.07330 -2.04752 0.07446 2.14938 -0.99449 1.10662 -3.10444 2.07465 -2.10743 -0.03530 3.05894 -0.09338 0.00265 3.13352 -0.93597 -3.08087 1.15035 1.23855 -0.90635 -2.95831 -2.93055 1.20773 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0.00003 0.00012 0.00014 0.00000 0.00002 0.00002 -0.00004 0.00022 0.00001 0.00024 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00005 -0.00004 -0.00009 0.00018 -0.00010 -0.00013 0.00012 -0.00004 0.00019 0.00008 0.00012 -0.00005 -0.00020 -0.00014 0.00007 0.00009 0.00005 -0.00021 0.00002 -0.00001 0.00004 0.00001 -0.00003 0.00008 -0.00005 -0.00006 0.00029 -0.00006 0.00012 0.00004 -0.00022 -0.00017 0.00007 -0.00001 0.00001 -0.00004 -0.00005 0.00002 0.00012 0.00035 -0.00046 -0.00009 0.00011 -0.00003 -0.00020 -0.00003 0.00023 -0.00027 0.00015 0.00013 -0.00002 -0.00007 0.00009 -0.00003 -0.00008 0.00011 0.00020 -0.00008 -0.00012 0.00020 -0.00009 -0.00012 -0.00013 -0.00014 -0.00015 0.00006 0.00009 0.00025 -0.00015 -0.00014 -0.00014 0.00005 0.00009 0.00026 -0.00003 0.00000 0.00006 0.00002 0.00003 -0.00009 0.00005 0.00000 -0.00003 -0.00008 0.00003 0.00004 -0.00050 0.00042 -0.00002 -0.00011 0.00003 -0.00094 0.00090 0.00019 0.00029 0.00013 -0.00010 -0.00023 -0.00018 0.00038 0.00025 0.00030 0.00024 0.00038 0.00029 -0.00029 -0.00015 -0.00024 0.00013 -0.00060 0.00067 -0.00006 -0.00031 -0.00048 -0.00041 0.00045 0.00028 0.00035 0.00025 0.00044 0.00028 -0.00042 -0.00023 -0.00039 -0.00084 -0.00150 -0.00004 -0.00070 0.00003 0.00003 0.00015 0.00025 0.00024 0.00036 -0.00010 -0.00011 0.00002 0.00034 0.00033 0.00036 0.00007 0.00006 0.00008 0.00045 0.00044 0.00046 -0.00011 -0.00025 0.00008 -0.00020 -0.00034 -0.00001 -0.00015 -0.00029 0.00004 -0.00074 -0.00099 -0.00002 -0.00027 0.00070 0.00081 0.00136 0.00147 -0.00009 -0.00019 0.00015 0.00005 -0.00011 -0.00005 -0.00021 -0.00015 -0.00003 0.00092 0.00006 0.00101 -0.00075 0.00117 -0.00080 0.00111 -0.00005 -0.00007 0.00000 0.00017 0.00016 0.00022 -0.00028 -0.00029 -0.00022 -0.00027 -0.00035 -0.00032 -0.00051 -0.00058 -0.00055 -0.00006 -0.00013 -0.00010 2.41394 2.41225 2.63861 2.82601 2.63819 2.82622 2.37814 2.37823 2.82134 2.79671 2.64484 2.79123 2.79168 2.64351 2.93794 2.91877 2.08648 2.07615 2.09426 2.92464 2.09212 2.07632 2.09416 2.08206 2.08745 2.08834 2.08472 2.82635 2.82515 2.57258 2.06944 2.57205 2.06923 2.80394 2.06830 2.80404 2.06834 2.88105 2.08867 2.08878 2.88097 2.08873 2.08870 2.08854 2.08489 2.08485 2.08488 2.08484 2.08854 2.02458 2.02435 2.00946 2.05476 2.21895 1.96713 2.24105 2.07224 1.90272 1.94971 1.83976 1.96628 1.89290 1.90741 1.93879 1.94156 1.89710 1.90177 1.89700 1.88638 1.93212 1.91838 1.93191 1.90177 1.89496 1.88371 1.92599 1.90294 1.88304 1.91247 1.92968 1.90929 1.95972 1.91773 1.92312 1.88077 1.89643 1.88404 2.11135 2.10660 2.06520 2.11045 2.11344 2.05924 2.09879 2.12732 2.05674 2.09976 2.12480 2.05854 2.10702 2.10690 2.06925 2.10642 2.10693 2.06983 2.15412 1.92199 2.20708 2.15429 1.92249 2.20641 1.86372 1.88939 1.88744 1.96762 1.96701 1.88574 1.86389 1.88872 1.88770 1.96741 1.96733 1.88583 1.91551 1.93649 1.93645 1.89127 1.89123 1.89167 1.93632 1.93685 1.91533 1.89171 1.89122 1.89118 0.00262 -3.13916 -3.11952 -0.99654 1.04249 -0.00062 -3.14041 3.12640 1.00393 -1.03499 0.92499 -1.25944 2.95398 -2.21183 1.88692 -0.18284 -0.92907 1.17274 -3.03122 2.20723 -1.97415 0.10508 0.04781 -3.08450 -3.08836 0.06251 1.01268 3.13449 -1.07371 -2.04707 0.07474 2.14973 -0.99424 1.10706 -3.10416 2.07423 -2.10765 -0.03569 3.05810 -0.09488 0.00261 3.13282 -0.93594 -3.08085 1.15050 1.23880 -0.90611 -2.95794 -2.93065 1.20762 -0.84421 1.17056 -3.01973 -0.94594 -0.97817 1.11472 -3.09468 -3.08361 -0.99071 1.08308 0.92345 -1.17213 3.00528 -1.18823 2.99939 0.89361 3.04748 0.95190 -1.15387 0.08884 -3.02462 -3.06200 0.10773 -0.04305 3.08390 3.10994 -0.04629 -3.12593 0.01185 -0.01135 3.12642 3.13491 -0.00592 0.00741 -3.13342 -3.13986 0.00153 0.00547 -3.13632 3.14100 0.00128 -0.00134 -3.14106 -3.13672 1.05680 -1.04714 1.07375 -1.01592 -3.11986 -1.06674 3.12679 1.02284 -1.05224 1.05191 3.14157 1.01966 3.12381 -1.06972 -3.12283 -1.01868 1.07098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000035 0.005671 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.119460e-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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 24 24 24 25 25 25 14 15 20 22 21 23 20 21 9 11 14 10 12 15 10 13 26 27 28 12 29 30 31 32 33 34 35 16 17 18 36 19 37 20 38 21 39 24 40 41 25 42 43 44 45 46 47 48 49 1.2775 1.2766 1.3964 1.4953 1.3962 1.4954 1.2585 1.2586 1.4931 1.48 1.3996 1.477 1.4774 1.3989 1.5547 1.5445 1.1041 1.0986 1.1082 1.5477 1.1071 1.0987 1.1081 1.1018 1.1046 1.1051 1.1032 1.4956 1.4949 1.3613 1.0951 1.3611 1.095 1.4837 1.0945 1.4837 1.0945 1.5246 1.1053 1.1054 1.5245 1.1053 1.1053 1.1052 1.1033 1.1032 1.1033 1.1032 1.1052 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 20 21 9 9 11 10 10 12 7 7 7 10 10 13 8 8 8 9 9 27 7 7 7 12 12 29 8 8 8 11 11 31 9 9 9 33 33 34 1 1 7 2 2 8 14 14 18 15 15 19 16 16 20 17 17 21 3 3 5 4 4 6 3 3 3 24 24 40 4 4 4 25 25 42 22 22 22 44 44 45 23 23 23 47 47 48 3 4 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 11 14 14 12 15 15 10 13 26 13 26 26 9 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 7 16 16 8 17 17 18 36 36 19 37 37 20 38 38 21 39 39 5 18 18 6 19 19 24 40 41 40 41 41 25 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.0026 115.9892 115.1387 117.7189 127.1419 112.7161 128.3961 118.7325 109.0068 111.7056 105.4035 112.6625 108.4663 109.2949 111.0803 111.2382 108.6927 108.9756 108.6893 108.0827 110.6999 109.9144 110.692 108.9586 108.5757 107.9318 110.3346 109.0334 107.8832 109.5743 110.5753 109.4038 112.2797 109.878 110.1862 107.7625 108.6605 107.9466 120.9643 120.6793 118.3539 120.9247 121.0849 117.9875 120.2632 121.8883 117.8294 120.323 121.7335 117.9383 120.7248 120.7208 118.5541 120.6908 120.7231 118.5861 123.4101 110.1262 126.4636 123.4198 110.1555 126.4247 106.7907 108.2619 108.1511 112.7327 112.696 108.0307 106.8019 108.2232 108.1649 112.7215 112.7147 108.0354 109.7523 110.9525 110.9471 108.3606 108.3578 108.3897 110.9405 110.9732 109.7418 108.3919 108.3575 108.3547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 22 22 20 20 20 23 23 21 21 21 11 11 11 14 14 14 9 9 9 14 14 14 9 9 11 11 12 12 12 15 15 15 10 10 10 15 15 15 10 10 12 12 7 7 7 13 13 13 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 29 29 29 30 30 30 1 1 7 7 2 2 8 8 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 3 3 3 40 40 40 41 41 41 4 4 4 42 42 42 43 43 3 3 3 3 3 4 4 4 4 4 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 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 20 20 22 22 22 21 21 23 23 23 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 5 18 24 40 41 6 19 25 42 43 10 13 26 10 13 26 12 29 30 12 29 30 1 16 1 16 9 27 28 9 27 28 11 31 32 11 31 32 2 17 2 17 8 27 28 8 27 28 8 27 28 33 34 35 33 34 35 33 34 35 8 31 32 8 31 32 8 31 32 18 36 18 36 19 37 19 37 20 38 20 38 21 39 21 39 3 5 3 5 4 6 4 6 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 0.1784 -179.8848 -178.7338 -57.0913 59.7289 0.0185 -179.9841 179.1186 57.5046 -59.3078 53.0039 -72.1472 169.2609 -126.7501 108.0987 -10.4932 -53.2454 67.1714 -173.6928 126.4814 -113.1018 6.0341 2.7322 -176.6947 -176.9884 3.5846 58.0402 179.6204 -61.4953 -117.3142 4.266 123.1503 -56.9803 63.4047 -177.8711 118.8684 -120.7466 -2.0224 175.2643 -5.3501 0.1519 179.5374 -53.6273 -176.5211 65.9102 70.9639 -51.9298 -169.4986 -167.9083 69.198 -48.3708 67.0489 -173.0365 -54.2188 -56.049 63.8656 -177.3166 -176.7031 -56.7885 62.0292 52.916 -67.1438 172.1854 -68.0689 171.8713 51.2006 174.6162 54.5565 -66.1143 5.1326 -173.2408 -175.4388 6.1879 -2.5069 176.6478 178.1085 -2.7367 -179.097 0.6897 -0.6588 179.1279 179.6232 -0.3365 0.4369 -179.5228 -179.8992 0.0352 0.3096 -179.756 180.009 0.0063 -0.0305 -180.0332 -179.7177 60.5542 -59.9967 61.5115 -58.2166 -178.7675 -61.1037 179.1682 58.6173 -60.2731 60.2901 180.0171 58.4511 179.0142 -61.2587 -178.9218 -58.3587 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.19169999999974 AuxInfo=1/0/N:25,24,13,23,22,17,16,19,18,12,11,10,9,15,14,21,20,8,7,2,1,6,5,4,3/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:49O1O1OOO1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s9;s1s7;s2s8;s14;s15;s16;s17;s3s5s18;s4s6s19;s3;s4;s22;s23;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.138508 0.000000 4.839540 10.156318 0.000000 9.889906 4.834886 13.965536 0.000000 4.966712 8.822955 2.310546 12.792082 0.000000 8.822817 4.964937 13.198361 2.310574 12.376327 0.000000 2.329947 4.862994 5.882573 8.131610 5.168233 7.336697 0.000000 4.992521 2.323681 8.449646 5.877873 7.501321 5.165396 2.854376 0.000000 2.818048 4.634077 7.141160 7.137155 6.597352 6.105125 1.478382 2.475751 0.000000 4.136162 3.689740 8.161973 6.319894 7.573109 5.141714 2.500206 1.466255 1.535638 0.000000 3.687530 3.944607 6.281227 7.840025 5.092951 7.381174 1.474289 2.461423 2.506815 2.910021 0.000000 4.744635 2.823191 7.423869 7.103966 6.326292 6.589558 2.489535 1.459918 2.911374 2.445667 1.524741 0.000000 3.565314 4.784844 7.926275 6.487859 7.174937 5.727721 2.473514 3.136472 1.532513 2.537943 3.197665 3.760820 0.000000 1.232286 6.241097 4.701185 9.419521 4.319474 8.555524 1.397030 4.233130 2.468146 3.701519 2.547053 3.741190 3.297542 0.000000 6.286179 1.232312 9.734061 4.700479 8.619834 4.318713 4.129388 1.390908 3.627894 2.557166 3.546446 2.464136 3.854829 5.525470 0.000000 2.319958 6.876420 3.540881 10.444978 2.845372 9.779231 2.461571 5.138709 3.810558 4.917684 2.933423 4.277433 4.500160 1.477100 6.378331 0.000000 6.915764 2.318874 10.816759 3.540926 9.833727 2.845403 5.009238 2.457114 4.105453 2.967707 4.747326 3.805719 4.074813 6.361181 1.476315 7.406637 0.000000 2.745260 8.096822 2.292856 11.708010 2.402288 10.926848 3.613310 6.286424 4.863861 5.946933 4.172734 5.395038 5.648189 2.415496 7.579397 1.336346 8.594154 0.000000 7.958733 2.741380 11.856475 2.292871 10.724401 2.402251 6.041974 3.608158 5.157500 4.205987 5.679927 4.836648 4.798777 7.387675 2.414767 8.379915 1.336347 9.623844 0.000000 4.202492 8.971580 1.360271 12.812815 1.220852 12.183426 4.851279 7.381140 6.202387 7.229200 5.095068 6.313786 6.907605 3.785051 8.610780 2.430733 9.737287 1.479286 10.718865 0.000000 8.842722 4.199186 13.016952 1.360422 11.995953 1.220822 7.140820 4.847026 6.060939 5.137219 6.972118 6.179510 5.581533 8.426461 3.784169 9.533427 2.430633 10.750822 1.479170 11.920938 0.000000 6.246731 11.211293 1.431584 15.164528 2.728154 14.496318 7.164242 9.649108 8.480005 9.471826 7.400568 8.527413 9.222090 6.042077 10.890676 4.771264 12.041526 3.629857 13.050211 2.360705 14.259064 0.000000 10.946741 6.242305 15.192265 1.431509 14.090727 2.728035 9.334483 7.160027 8.235263 7.443528 9.156478 8.445507 7.526009 10.578632 6.041238 11.671998 4.771187 12.915765 3.629755 14.067420 2.360730 16.422321 0.000000 7.057946 12.460640 2.398469 16.354648 4.216441 15.542540 8.255817 10.774691 9.481035 10.466164 8.637695 9.711007 10.289130 7.057147 12.067088 5.939315 13.164540 4.673408 14.228793 3.656290 15.389940 1.513754 17.580300 0.000000 12.080025 7.052702 16.188370 2.398454 14.936242 4.216409 10.398829 8.251213 9.395914 8.677153 10.100142 9.435358 8.579424 11.646632 7.056467 12.650022 5.939345 13.931683 4.673422 15.009980 3.656416 17.368110 1.513824 18.585503 0.000000 2.390559 5.619650 7.044614 7.794964 6.853235 6.511999 2.102010 3.387620 1.096897 2.135168 3.407830 3.830799 2.125339 2.540087 4.542596 4.010908 4.835025 4.837777 5.917679 6.274576 6.652518 8.441451 8.784331 9.300450 10.018591 0.000000 4.799834 3.956300 9.106645 5.655718 8.578111 4.232925 3.431858 2.138914 2.162676 1.090534 3.910713 3.404453 2.699194 4.553122 2.726766 5.859834 2.546798 6.875088 3.728788 8.203679 4.402220 10.444988 6.659835 11.401969 7.971744 2.503532 0.000000 4.184427 4.253690 7.951044 7.111772 7.579892 5.760510 2.821257 2.065094 2.167053 1.097249 3.289254 2.678395 3.473495 3.825887 3.204934 4.995308 3.665323 5.851575 4.980981 7.136253 5.869956 9.263550 8.203328 10.163672 9.487477 2.400104 1.758985 0.000000 4.158645 3.834770 6.785684 7.438631 5.363726 7.247842 2.076968 2.796682 2.849009 3.381142 1.096059 2.167160 2.979066 3.066045 3.566692 3.371240 4.701946 4.693134 5.418993 5.519593 6.714812 7.847002 8.760328 9.155245 9.591660 3.843381 4.217725 4.021577 0.000000 3.923975 4.650364 5.552241 8.823423 4.220144 8.423170 2.128499 3.385544 3.434652 3.865744 1.092275 2.135673 4.187587 2.702049 4.432407 2.529126 5.727269 3.646588 6.650498 4.336477 7.986676 6.567542 10.166225 7.852002 11.069062 4.192100 4.912920 4.042404 1.767286 0.000000 4.789649 3.530951 7.189735 7.820837 6.331614 7.088532 2.815196 2.067275 3.294047 2.688186 2.163641 1.096889 4.450525 3.866376 3.135894 4.366251 4.376925 5.289261 5.528197 6.205296 6.805649 8.293095 9.126522 9.382235 10.189158 3.990279 3.680860 2.451892 3.072574 2.439616 0.000000 5.705041 2.390701 7.954280 7.066285 6.612772 6.866199 3.425685 2.118360 3.912065 3.397752 2.157292 1.094496 4.540609 4.620727 2.550656 4.925842 4.021956 6.050573 4.855961 6.784359 6.291747 8.941159 8.462479 10.196829 9.324821 4.884995 4.241818 3.669259 2.467588 2.484965 1.765661 0.000000 4.324359 4.076831 8.280516 5.942653 7.231804 5.554648 2.776734 2.888047 2.190460 2.830313 2.970459 3.461934 1.094978 3.789722 3.338756 4.761240 3.694576 6.022580 4.242948 7.146266 5.179852 9.498180 7.080917 10.671971 8.013063 3.059202 3.053428 3.866959 2.445483 3.980475 4.354152 4.018997 0.000000 4.276783 5.084932 8.863444 5.956128 8.230215 5.001193 3.426082 3.557219 2.176203 2.778293 4.174430 4.487430 1.095009 4.217564 4.053118 5.509772 3.866846 6.594030 4.497270 7.905257 5.013051 10.191114 6.854345 11.197728 7.978385 2.456369 2.488577 3.715041 3.982746 5.202643 5.125653 5.261181 1.771261 0.000000 3.189201 5.731416 7.470225 7.363035 6.776463 6.679798 2.712003 4.106358 2.176225 3.491418 3.594314 4.490807 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15.051123 7.569738 10.110973 8.899499 9.925208 7.799563 8.980325 9.551937 6.464730 11.317316 5.104886 12.497384 4.071078 13.688884 2.713080 14.897518 1.105356 17.294358 2.201510 18.354307 8.834274 10.901344 9.728183 8.224498 6.961724 8.766855 9.423876 9.871373 10.507538 8.984833 5.104685 12.528001 4.462655 13.851855 1.788796 0.000000 11.207334 6.835531 15.804594 2.119382 14.834431 2.686587 9.735458 7.536234 8.544451 7.741926 9.611783 8.882173 7.881509 10.990505 6.458948 12.213389 5.090269 13.443840 4.063415 14.680753 2.697791 17.126237 1.105329 18.209024 2.201761 9.055163 6.878945 8.485123 9.225930 10.641699 9.547985 8.884070 7.461039 7.180156 8.733762 12.239869 5.087079 13.614363 4.466056 17.223038 17.223156 0.000000 11.513678 6.821732 16.057059 2.118611 15.089489 2.710013 10.023644 7.554983 8.868739 7.802006 9.861350 8.893898 8.501450 11.281734 6.464616 12.489152 5.101498 13.710725 4.070226 14.938851 2.709928 17.372155 1.105306 18.447812 2.201661 9.359606 6.951280 8.359407 9.644749 10.853356 9.393871 8.875684 8.120105 7.860437 9.470335 12.514817 5.101113 13.880728 4.465720 17.377599 17.560190 1.788842 0.000000 8.303968 13.594797 3.396847 18.001962 4.891663 16.886386 9.468246 12.002387 10.704155 11.657642 9.869029 10.920649 11.517596 8.229530 13.290603 7.004094 14.418419 5.757984 15.674498 4.584356 16.834290 2.164437 19.264908 1.105216 20.399062 10.453839 12.599554 11.283735 10.434864 9.067812 10.529765 11.451180 11.969561 12.390995 10.979573 7.209560 14.344534 5.778340 15.914465 2.552704 2.549607 19.198540 19.434133 0.000000 7.152843 12.787100 2.681084 17.030512 4.663172 15.772395 8.527004 11.017856 9.659499 10.534839 9.093015 10.039504 10.615525 7.231792 12.362244 6.174104 13.408833 4.861754 14.710588 3.997756 15.806556 2.178196 18.246641 1.103265 19.446313 9.297105 11.434157 10.055744 9.783602 8.391402 9.550784 10.686062 11.167184 11.417633 10.163701 6.582619 13.243219 4.662288 15.037924 2.549341 3.115197 18.184531 18.335036 1.790775 0.000000 7.114268 12.994142 2.676340 17.134186 4.682752 15.886499 8.551944 11.249226 9.660915 10.745918 9.163123 10.318111 10.390625 7.230691 12.563358 6.182670 13.576456 4.864034 14.853744 4.006458 15.925548 2.178111 18.330656 1.103241 19.518328 9.303241 11.611672 10.431657 9.685971 8.505470 10.008976 10.963479 10.945212 11.191564 9.773379 6.595434 13.409655 4.652181 15.181288 3.115336 2.551189 18.179761 18.503408 1.790724 1.789502 0.000000 12.702166 7.149535 16.942692 2.678793 15.667680 4.666059 10.911568 8.530238 9.951134 9.123895 10.458905 9.660776 9.244087 12.262970 7.229811 13.305735 6.173613 14.617193 4.860373 15.710019 3.997671 18.157343 2.177995 19.367015 1.103253 10.660236 8.463009 9.907051 9.950452 11.379131 10.399972 9.370153 8.565810 8.763129 10.072771 13.130392 6.584425 14.954525 4.658727 18.168567 18.164606 2.550399 3.115134 20.291122 19.420160 19.412130 0.000000 12.974483 7.137912 17.179835 2.679418 15.910891 4.680282 11.170814 8.548170 10.232187 9.176135 10.690194 9.673006 9.779310 12.525976 7.236308 13.560710 6.184165 14.864403 4.867439 15.952909 4.006942 18.390917 2.178396 19.593084 1.103239 10.921172 8.523000 9.800723 10.341511 11.578832 10.260036 9.363734 9.147006 9.329850 10.719019 13.388548 6.596366 15.198723 4.659984 18.316600 18.485972 3.115503 2.550210 20.515588 19.562497 19.716930 1.789515 0.000000 13.534818 8.313973 17.977129 3.396972 16.841769 4.891188 11.901759 9.464543 10.818401 9.888245 11.586478 10.704595 10.214334 13.215164 8.230123 14.353241 7.003587 15.628111 5.758363 16.795297 4.584023 19.247087 2.164262 20.394414 1.105216 11.407208 9.103548 10.568470 11.186160 12.548098 11.337211 10.515872 9.674208 9.606722 11.088526 14.271944 7.209909 15.876611 5.780019 19.261859 19.330302 2.550752 2.551338 21.353283 20.371147 20.431284 1.790730 1.790688 0.000000 0.9229564 0.0489988 0.0474335 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= 257 257 257 257 258 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 19701 NPrTT= 100278 LenC2= 13710 LenP2D= 41865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.72D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 249 251 252 253 257 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1220.90477189283 -1220.57630625861 0.328465634227 -1221.28427747195 -0.707971213339 -1221.38981493931 -0.105537467367 -1221.47491717594 -0.085102236631 -1221.49692922768 -0.022012051734 -1221.50016808810 -0.003238860421 -1221.50048514653 -0.000317058434 -1221.50051773701 -0.000032590480 -1221.50064107671 -0.000123339699 -1221.50064059238 0.000000484332 -1221.50064153690 -0.000000944520 -1221.50064167057 -0.000000133671 -1221.50064174108 -0.000000070504 -1221.50064174622 -0.000000005148 -1221.50064174703 -0.000000000808 -1221.50064174713 -0.000000000098 -1221.50064174712 0.000000000014 -1221.50064175 18 1.217494548219e+03 -7.023988715371e+03 2.500482521042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072608. IVT= 289232 IEndB= 289232 NGot= 4160749568 MDV= 3168042261 LenX= 3168042261 LenY= 3167953016 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17352558e-01 6.62440164e-02 2.19634087e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 7 7 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 -0.004137144 0.058634037 0.019425625 0.006274528 -0.057982043 -0.021355846 0.005912011 0.013668586 0.012820830 -0.002389786 -0.012907646 -0.014441828 0.005149235 -0.040559616 -0.033359557 -0.012622160 0.040332475 0.031910859 0.003426205 0.003768730 0.010314089 -0.010847290 -0.004954881 -0.005835426 -0.003781716 0.009168637 -0.002639340 0.006417564 -0.008220741 0.004265967 0.003324956 0.005629267 -0.006977325 0.002697461 -0.000600953 0.005271191 -0.000705952 -0.000444761 -0.005710126 -0.010265355 -0.042845046 -0.012692975 0.004296500 0.039816289 0.016703621 -0.018967169 -0.006970057 -0.000011200 0.017200002 0.004776660 0.008037747 0.017247435 -0.005971820 -0.000834492 -0.016004206 0.007169787 -0.004829517 -0.027036942 0.037303937 0.025290500 0.031149513 -0.038778784 -0.017495176 0.029451519 -0.010293979 -0.004373884 -0.028678148 0.012274227 -0.004415635 -0.002520992 0.006844997 0.005337722 0.003670590 -0.006911972 -0.004587376 0.007258740 0.001921733 0.003206242 -0.005392773 0.002105294 -0.002910940 0.005391298 0.002438609 0.007742454 -0.005666423 -0.006337377 -0.007292484 0.006169593 -0.001169998 0.001175302 0.007340728 -0.001559378 0.006417018 -0.006435450 -0.002322303 -0.002695170 -0.003914374 -0.005086147 -0.002941933 -0.004861324 0.004010400 0.001270207 0.004140773 0.003300572 -0.001878872 0.003838479 -0.008026493 -0.005999212 -0.004994769 0.008737107 0.004910238 -0.000666199 0.004767167 0.002827051 0.001164268 -0.004898132 -0.002457747 -0.002121867 -0.007627290 -0.002200320 -0.001384222 -0.003160797 -0.007382758 0.001837898 0.007465279 0.003041198 -0.000781675 0.002897455 0.007562141 0.005082669 -0.003310850 -0.002027417 0.000537363 -0.001707643 0.006304520 0.001830467 0.005680128 -0.002529763 0.001528673 0.001854593 -0.006091475 -0.002878884 -0.005575572 0.001610168 -0.005283652 0.003658314 0.000523100 0.058634037 0.014129484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1221.53125396529 -1221.53146951645 -0.000215551159 -1221.53146843408 0.000001082371 -1221.53166153819 -0.000193104118 -1221.53164887777 0.000012660429 -1221.53166267934 -0.000013801576 -1221.53166294487 -0.000000265526 -1221.53166305462 -0.000000109750 -1221.53166305675 -0.000000002135 -1221.53166305728 -0.000000000528 -1221.53166305740 -0.000000000123 -1221.53166305744 -0.000000000038 -1221.53166306 12 1.215809413379e+03 -6.946505789664e+03 2.462909677643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072608. IVT= 289232 IEndB= 289232 NGot= 4160749568 MDV= 3168042261 LenX= 3168042261 LenY= 3167953016 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= 44551 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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|49 H 1S|2S 1.13252 0.85920 0.97096 0.86739 1.30174 1.03519 1.03870 0.46479 0.25891 0.36382 1.13252 0.85920 0.97126 0.86607 1.29781 1.03905 1.03886 0.46235 0.26381 0.35833 1.13243 0.85923 0.95410 0.90283 0.97948 1.19859 1.22824 0.15742 0.40791 0.44522 1.13243 0.85923 0.95410 0.90291 0.98592 1.19587 1.22453 0.16486 0.40554 0.43981 1.13254 0.85916 0.97661 0.85564 1.30459 1.04075 1.02779 0.46106 0.25492 0.34294 1.13254 0.85916 0.97658 0.85553 1.29792 1.04346 1.03181 0.45933 0.25323 0.34672 1.15923 0.83103 0.81923 0.72396 0.95596 0.97677 1.13094 0.08619 0.11348 0.36589 1.15921 0.83104 0.81982 0.71334 0.96121 0.98323 1.12580 0.08018 0.12999 0.33977 1.17435 0.81409 0.73129 0.57890 0.81375 0.87907 0.89938 0.01784 0.09137 0.07248 1.17430 0.81416 0.73127 0.65935 0.93222 0.80954 0.90171 0.13600 0.08772 0.16724 1.17428 0.81422 0.73233 0.64087 0.93416 0.80121 0.91134 0.12916 0.08199 0.16780 1.17428 0.81419 0.73144 0.64229 0.81883 0.89545 0.93516 0.06033 0.12491 0.18580 1.17423 0.81434 0.72449 0.69702 0.92002 0.91700 0.87866 0.21530 0.20353 0.15209 1.17452 0.81416 0.79082 0.22211 0.87150 0.85300 0.77175 0.04941 0.04998 0.14786 1.17453 0.81416 0.79097 0.22121 0.86834 0.85361 0.77338 0.06204 0.05803 0.13357 1.17443 0.81398 0.76249 0.53246 0.91655 0.89277 0.78795 0.02515 0.13962 0.19738 1.17443 0.81399 0.76379 0.52372 0.91210 0.89453 0.79096 0.02300 0.13326 0.19632 1.17443 0.81397 0.76104 0.56768 0.90733 0.90017 0.78984 0.02339 0.15235 0.19797 1.17442 0.81397 0.76073 0.56966 0.90294 0.90080 0.79400 0.02743 0.15261 0.19431 1.17461 0.81398 0.80512 0.23391 0.85059 0.83852 0.76330 0.05416 0.08274 0.14382 1.17461 0.81398 0.80516 0.23380 0.84826 0.84499 0.75924 0.05721 0.08035 0.14330 1.17444 0.81421 0.75098 0.60152 0.72221 0.89277 0.95948 0.02608 0.11950 0.17038 1.17444 0.81421 0.75100 0.60157 0.72790 0.88137 0.96513 0.03029 0.11627 0.16944 1.17421 0.81437 0.72604 0.68285 0.88676 0.91185 0.92298 0.15439 0.18834 0.20889 1.17421 0.81437 0.72603 0.68289 0.88820 0.91318 0.92027 0.15646 0.18981 0.20517 0.50621 0.21107 0.51607 0.26762 0.51206 0.24345 0.51207 0.24566 0.51584 0.26603 0.51157 0.26080 0.50312 0.21819 0.51064 0.26524 0.50865 0.26712 0.50865 0.24751 0.51116 0.24507 0.51134 0.24495 0.50331 0.20406 0.50333 0.20407 0.51240 0.25654 0.51258 0.25654 0.51243 0.25666 0.51253 0.25631 0.50712 0.28047 0.50852 0.25952 0.50847 0.25884 0.50849 0.25941 0.50848 0.25882 0.50711 0.28041 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O N N 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 -0.293223 -0.289260 -0.265446 -0.265207 -0.255995 -0.256274 -0.162694 -0.143586 -0.072524 -0.413519 -0.387381 -0.382686 -0.696680 0.254874 0.250157 -0.242771 -0.226078 -0.288168 -0.290861 0.239238 0.239095 -0.231574 -0.231628 -0.670676 -0.670604 0.282722 0.216304 0.244492 0.242274 0.218129 0.227629 0.278692 0.224114 0.224224 0.243840 0.243775 0.243709 0.292635 0.292606 0.231065 0.230883 0.230903 0.231153 0.212408 0.231961 0.232686 0.232093 0.232694 0.212480 0.00000 -2.25983330e-02 7.18722112e-02 -5.56269664e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0574 0.1827 -0.0141 0.1920 -104.3593 -164.5509 -148.4192 -9.5574 4.3151 -8.7307 34.7505 -25.4411 -9.3094 -9.5574 4.3151 -8.7307 5.4840 -1.3019 21.2709 -0.9634 2.8870 -10.5746 -4.4060 -1.0520 7.0838 -1.5040 -18113.2615 -1291.8631 -489.4326 -190.8569 111.5230 73.8496 -115.3467 -350.2556 -74.8193 -4874.8719 -4462.9885 -295.5202 -270.6006 -99.3389 39.2277 0 -1221.5316631 6.166E-9 6.79E-5 25.8361328,-18.9148423,-6.9212905,-7.1057138,3.2081613,-6.4910563 C01 [X(C17H24N2O6)] -0.0225983 0.0718722 -0.0055627 @ -0.000021806 -0.000079794 0.000008481 0.000021386 0.000069942 0.000014143 -0.000205501 0.000063915 -0.000011690 0.000209296 -0.000041840 -0.000040235 -0.000030455 0.000128528 0.000040753 0.000046684 -0.000075295 -0.000130580 0.000022349 -0.000001568 -0.000015316 0.000001907 -0.000028266 0.000050557 0.000045860 -0.000120066 0.000011940 0.000046625 -0.000019922 -0.000017695 -0.000035452 0.000026170 0.000047595 -0.000039262 0.000155767 -0.000023089 -0.000028022 0.000026603 -0.000021107 0.000017263 0.000239870 0.000009692 -0.000048138 -0.000173086 -0.000085291 -0.000021892 -0.000137152 -0.000045917 0.000022078 0.000107635 0.000105714 -0.000060329 0.000073351 0.000048960 0.000059113 -0.000061632 -0.000098292 0.000191184 -0.000168903 -0.000028217 -0.000232934 0.000060508 0.000244593 0.000167467 -0.000135286 -0.000056774 -0.000160259 0.000146704 0.000047149 -0.000006705 0.000010984 -0.000002533 0.000003493 -0.000010021 -0.000005836 -0.000018111 0.000017174 0.000011752 -0.000006339 0.000032525 -0.000021307 0.000006881 0.000001978 0.000022441 0.000003466 -0.000002918 -0.000013262 0.000055598 -0.000024646 0.000000123 0.000001993 -0.000025238 0.000025482 0.000017793 -0.000030663 -0.000012098 -0.000010552 0.000000449 -0.000004758 0.000000940 -0.000009634 0.000002158 0.000011955 0.000000503 -0.000009726 -0.000041296 -0.000027563 -0.000008571 0.000010871 0.000007885 -0.000029165 -0.000007900 0.000014397 -0.000015341 0.000013285 -0.000005651 -0.000004049 -0.000020403 0.000009133 0.000008215 -0.000022338 0.000022391 0.000002158 0.000018772 -0.000019895 -0.000009436 0.000018040 -0.000016186 0.000007202 -0.000004525 -0.000006945 -0.000008994 -0.000002843 0.000004390 0.000003619 0.000002746 0.000010934 -0.000002607 -0.000002157 -0.000004113 -0.000006751 0.000004949 -0.000010841 0.000003566 0.000005226 0.000005386 0.000012341 328.19169999999974 AuxInfo=1/0/N:25,24,13,23,22,17,16,19,18,12,11,10,9,15,14,21,20,8,7,2,1,6,5,4,3/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:49O1O1OOO1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s9;s1s7;s2s8;s14;s15;s16;s17;s3s5s18;s4s6s19;s3;s4;s22;s23;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000037507 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H24N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.19169999999974 0 1 AuxInfo=1/0/N:25,24,13,23,22,17,16,19,18,12,11,10,9,15,14,21,20,8,7,2,1,6,5,4,3/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:49O1O1OOO1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s9;s1s7;s2s8;s14;s15;s16;s17;s3s5s18;s4s6s19;s3;s4;s22;s23;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31460.inp" -scrdir="/scratch/" chk=000037507-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 000037507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 14 14 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 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 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 0 0 2 2 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 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| 0.000250 0.000092 0.073298 0.024587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.159080e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2046.2550549272 298 696 298 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.19169999999974 AuxInfo=1/0/N:25,24,13,23,22,17,16,19,18,12,11,10,9,15,14,21,20,8,7,2,1,6,5,4,3/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:49O1O1OOO1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s9;s1s7;s2s8;s14;s15;s16;s17;s3s5s18;s4s6s19;s3;s4;s22;s23;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.049569 0.000000 4.990536 10.368427 0.000000 10.329269 4.999430 14.638107 0.000000 5.154635 8.877962 2.338632 13.479446 0.000000 8.848514 5.160606 13.497754 2.338577 12.670537 0.000000 2.330383 4.819838 6.080126 8.583379 5.279325 7.482623 0.000000 4.885094 2.328477 8.674275 6.076681 7.574560 5.268771 2.863752 0.000000 2.761253 4.621913 7.309124 7.584974 6.724522 6.239341 1.493069 2.500142 0.000000 3.939136 3.728326 8.289702 6.598784 7.579296 5.272339 2.481615 1.477041 1.554719 0.000000 3.725364 3.869129 6.579495 8.222832 5.258622 7.513133 1.480010 2.483365 2.509411 2.914221 0.000000 4.664509 2.772350 7.677623 7.308885 6.352693 6.707698 2.491006 1.477370 2.943440 2.459595 1.547692 0.000000 3.731184 4.708483 8.151304 7.117795 7.466299 5.894601 2.514046 3.136485 1.544493 2.579345 3.150831 3.751422 0.000000 1.277452 6.182893 4.833539 9.920782 4.425006 8.687013 1.399632 4.183852 2.476338 3.591676 2.578927 3.675727 3.474453 0.000000 6.203131 1.276558 9.978147 4.833947 8.735919 4.423073 4.132331 1.398857 3.633918 2.589405 3.543030 2.475150 3.809530 5.501681 0.000000 2.412103 6.844121 3.637466 11.014149 2.931428 9.962259 2.486754 5.114724 3.849306 4.827756 3.007625 4.214407 4.719285 1.495573 6.392478 0.000000 6.847017 2.415580 11.057981 3.637114 9.992551 2.929955 5.045034 2.480792 4.137440 3.024351 4.772312 3.839341 4.078233 6.373558 1.494931 7.461794 0.000000 2.836331 8.181811 2.361550 12.300578 2.450435 11.144497 3.726780 6.387828 4.954388 5.964860 4.364838 5.506820 5.837080 2.478344 7.701187 1.361350 8.728330 0.000000 8.165387 2.842798 12.323988 2.361822 11.152336 2.450104 6.309150 3.723502 5.427645 4.383382 5.903577 4.952457 5.160443 7.664379 2.478274 8.707638 1.361062 10.001149 0.000000 4.318653 9.064235 1.396392 13.442445 1.258541 12.426944 4.959532 7.483935 6.298774 7.244589 5.289995 6.415921 7.117804 3.852871 8.744381 2.473541 9.887389 1.483662 11.118970 0.000000 9.034960 4.326008 13.456369 1.396164 12.423181 1.258591 7.395043 4.953316 6.317518 5.307593 7.178892 6.291361 5.942287 8.695587 3.852347 9.855060 2.472916 11.108177 1.483706 12.304048 0.000000 6.467574 11.450546 1.495288 15.890878 2.760565 14.851306 7.396338 9.905929 8.694027 9.638062 7.723871 8.800541 9.499895 6.222195 11.170540 4.913143 12.325842 3.749306 13.561833 2.452878 14.748494 0.000000 11.401658 6.476760 15.882709 1.495404 14.823810 2.760312 9.808213 7.390902 8.696272 7.741748 9.567884 8.690080 8.172092 11.104561 6.222147 12.273339 4.912417 13.529833 3.749496 14.725812 2.452608 17.174484 0.000000 7.235609 12.748493 2.424329 17.055067 4.249927 15.878552 8.495873 11.070860 9.688418 10.659171 8.987760 10.049091 10.520374 7.221485 12.381132 6.061669 13.464478 4.770503 14.737664 3.722921 15.864135 1.524592 18.293501 0.000000 12.694641 7.245555 17.035471 2.424559 15.839604 4.249835 10.974858 8.493612 9.954168 9.008256 10.590728 9.691318 9.375806 12.311128 7.222553 13.404695 6.061603 14.696683 4.771136 15.830631 3.722838 18.280926 1.524545 19.455704 0.000000 2.194362 5.641371 7.098447 8.264667 6.876660 6.677436 2.079433 3.428029 1.104106 2.173395 3.400454 3.866727 2.175192 2.452605 4.579306 3.945730 4.903434 4.816206 6.205366 6.258042 6.938658 8.547831 9.268635 9.397532 10.602371 0.000000 4.617715 4.011072 9.227572 5.922539 8.618359 4.349112 3.428054 2.136432 2.176004 1.098645 3.915364 3.417216 2.751349 4.477344 2.745929 5.807418 2.588385 6.900071 3.893117 8.231586 4.566719 10.610581 6.941862 11.578705 8.285934 2.553144 0.000000 3.826102 4.349900 7.980790 7.305555 7.417566 5.906966 2.761581 2.111631 2.179326 1.108208 3.298668 2.714180 3.514288 3.576736 3.295179 4.739544 3.772237 5.747342 5.117419 7.016282 6.005395 9.326362 8.418715 10.283502 9.704311 2.417371 1.786326 0.000000 4.327180 3.699967 7.181809 7.888906 5.756270 7.348942 2.128919 2.791404 2.832960 3.370219 1.107095 2.175855 2.889559 3.246755 3.510925 3.663717 4.676420 5.009795 5.664732 5.872919 6.935483 8.282185 9.235208 9.577484 10.186602 3.824207 4.197710 4.023989 0.000000 3.982691 4.569344 5.884359 9.179120 4.334097 8.561305 2.132295 3.419019 3.450731 3.884271 1.098692 2.164682 4.142967 2.717073 4.440574 2.556639 5.762501 3.853488 6.854918 4.535536 8.180201 6.910261 10.557479 8.245959 11.530744 4.194667 4.932787 4.068180 1.783753 0.000000 4.614794 3.534167 7.357426 7.952770 6.155418 7.234564 2.801392 2.116229 3.358860 2.734910 2.184614 1.108149 4.481864 3.695807 3.197197 4.130993 4.458323 5.291021 5.611389 6.166136 6.897156 8.465296 9.303263 9.662786 10.339845 4.059928 3.733707 2.518933 3.089187 2.462065 0.000000 5.679470 2.244629 8.306041 7.157149 6.735217 6.915862 3.442704 2.096702 3.923243 3.391797 2.192659 1.101758 4.480508 4.610642 2.494843 4.944858 3.986196 6.243553 4.869570 6.985695 6.307881 9.316143 8.604091 10.641849 9.461276 4.908607 4.220817 3.710177 2.464111 2.549381 1.803635 0.000000 4.556909 3.919898 8.619688 6.538087 7.646015 5.655154 2.861981 2.841190 2.213435 2.833832 2.947175 3.428343 1.104623 4.036315 3.215472 5.084531 3.614393 6.316523 4.559782 7.475180 5.482059 9.890446 7.688873 11.017125 8.780784 3.110901 3.049007 3.878737 2.383726 3.959539 4.354711 3.919513 0.000000 4.353236 5.100002 9.032110 6.661496 8.492924 5.214971 3.461137 3.608598 2.183446 2.858613 4.161097 4.526714 1.105109 4.340279 4.074608 5.684199 3.929918 6.730037 4.925761 8.069969 5.449188 10.420487 7.568442 11.367733 8.843395 2.490225 2.587213 3.794019 3.924796 5.188770 5.208271 5.249334 1.785015 0.000000 3.502254 5.609552 7.678124 8.074097 7.098413 6.876815 2.730221 4.091487 2.185941 3.531244 3.492729 4.444951 1.103170 3.335053 4.818361 4.462969 5.154407 5.462222 6.185602 6.707292 6.941842 9.008465 9.094233 9.990924 10.269034 2.527839 3.783266 4.343957 3.143853 4.312318 5.150556 5.158606 1.793592 1.785931 0.000000 3.395711 6.466935 4.003511 10.915413 2.596848 10.086599 2.757788 5.048293 4.239943 5.080609 2.699334 3.928700 4.985910 2.272956 6.215666 1.095089 7.426824 2.108180 8.596115 2.648487 9.842291 5.051984 12.242030 6.371386 13.283048 4.587433 6.115923 5.080471 3.265074 1.922184 3.930234 4.447631 5.116709 6.034110 4.785003 0.000000 6.471950 3.398247 10.965647 4.004376 10.121997 2.596769 4.973862 2.744689 3.828040 2.710231 5.024302 4.217155 3.835977 6.197660 2.270650 7.430308 1.095010 8.621724 2.109048 9.880160 2.649423 12.301164 5.052376 13.350183 6.372253 4.389428 1.927469 3.406325 5.032263 6.063708 4.714849 4.612561 3.660763 3.464839 4.924930 7.555595 0.000000 2.528418 8.751052 2.511779 12.593964 3.388747 11.258281 4.082117 6.780194 5.071641 6.127244 5.002838 6.083153 5.988302 2.697156 8.133718 2.138579 9.025721 1.094492 10.336263 2.225204 11.343188 4.006413 13.751724 4.709208 14.987646 4.693243 6.964606 5.841647 5.665644 4.669562 5.825656 6.930423 6.631941 6.757469 5.579801 3.091688 8.787531 0.000000 8.731588 2.535255 12.609723 2.512916 11.258903 3.388855 6.705351 4.082774 6.019136 5.021818 6.067123 5.079724 5.725807 8.094815 2.697735 9.000143 2.138361 10.330079 1.094511 11.346834 2.225618 13.775660 4.007652 15.020245 4.711004 6.900682 4.716027 5.750259 5.746234 6.925186 5.788187 4.756401 4.965257 5.643243 6.700028 8.756606 3.092295 10.766694 0.000000 6.837234 11.291717 2.119750 15.879592 2.680637 14.925338 7.536377 9.848150 8.892488 9.690981 7.712629 8.654470 9.790757 6.460495 11.089079 5.089467 12.310191 4.062997 13.528673 2.695689 14.765254 1.105286 17.200301 2.201909 18.272957 8.822030 10.706604 9.318636 8.334988 6.817894 8.235604 9.095849 10.111931 10.742457 9.402599 5.083889 12.344471 4.467451 13.690182 0.000000 6.802768 11.529619 2.118369 15.995492 2.717080 15.051123 7.569738 10.110973 8.899499 9.925209 7.799563 8.980326 9.551936 6.464731 11.317316 5.104886 12.497384 4.071077 13.688885 2.713080 14.897518 1.105356 17.294358 2.201509 18.354307 8.834273 10.901344 9.728182 8.224498 6.961724 8.766855 9.423876 9.871373 10.507538 8.984832 5.104685 12.528001 4.462654 13.851855 1.788796 0.000000 11.207335 6.835531 15.804595 2.119382 14.834432 2.686587 9.735458 7.536235 8.544451 7.741925 9.611784 8.882173 7.881509 10.990504 6.458948 12.213389 5.090269 13.443840 4.063415 14.680754 2.697791 17.126237 1.105328 18.209024 2.201761 9.055163 6.878945 8.485124 9.225930 10.641699 9.547985 8.884070 7.461039 7.180157 8.733763 12.239870 5.087080 13.614363 4.466055 17.223038 17.223156 0.000000 11.513678 6.821732 16.057059 2.118611 15.089489 2.710012 10.023643 7.554983 8.868739 7.802005 9.861349 8.893898 8.501450 11.281734 6.464616 12.489152 5.101498 13.710725 4.070226 14.938852 2.709928 17.372155 1.105306 18.447812 2.201660 9.359607 6.951281 8.359407 9.644749 10.853356 9.393871 8.875684 8.120105 7.860437 9.470335 12.514818 5.101114 13.880728 4.465719 17.377599 17.560190 1.788842 0.000000 8.303967 13.594797 3.396847 18.001962 4.891663 16.886386 9.468247 12.002387 10.704156 11.657643 9.869029 10.920650 11.517596 8.229530 13.290603 7.004095 14.418419 5.757984 15.674499 4.584356 16.834289 2.164438 19.264908 1.105216 20.399062 10.453839 12.599554 11.283735 10.434864 9.067813 10.529765 11.451181 11.969561 12.390995 10.979573 7.209560 14.344534 5.778340 15.914465 2.552704 2.549608 19.198540 19.434134 0.000000 7.152842 12.787099 2.681084 17.030511 4.663171 15.772395 8.527004 11.017856 9.659499 10.534839 9.093014 10.039504 10.615525 7.231792 12.362243 6.174104 13.408832 4.861754 14.710588 3.997755 15.806556 2.178196 18.246641 1.103265 19.446313 9.297104 11.434157 10.055743 9.783602 8.391402 9.550784 10.686062 11.167184 11.417633 10.163700 6.582618 13.243218 4.662287 15.037923 2.549341 3.115197 18.184530 18.335036 1.790775 0.000000 7.114268 12.994142 2.676340 17.134186 4.682752 15.886499 8.551945 11.249226 9.660916 10.745919 9.163122 10.318111 10.390624 7.230691 12.563358 6.182670 13.576456 4.864033 14.853745 4.006458 15.925547 2.178111 18.330656 1.103241 19.518327 9.303240 11.611672 10.431656 9.685972 8.505469 10.008977 10.963479 10.945213 11.191564 9.773378 6.595433 13.409654 4.652181 15.181288 3.115335 2.551189 18.179761 18.503408 1.790724 1.789502 0.000000 12.702166 7.149534 16.942692 2.678793 15.667680 4.666059 10.911567 8.530238 9.951133 9.123894 10.458904 9.660775 9.244087 12.262969 7.229811 13.305734 6.173613 14.617193 4.860373 15.710019 3.997670 18.157343 2.177995 19.367014 1.103253 10.660236 8.463009 9.907051 9.950451 11.379131 10.399971 9.370153 8.565809 8.763129 10.072771 13.130392 6.584425 14.954525 4.658727 18.168567 18.164606 2.550399 3.115134 20.291122 19.420160 19.412130 0.000000 12.974483 7.137912 17.179836 2.679418 15.910892 4.680282 11.170814 8.548171 10.232187 9.176135 10.690195 9.673006 9.779310 12.525977 7.236308 13.560710 6.184165 14.864403 4.867439 15.952910 4.006943 18.390917 2.178396 19.593084 1.103239 10.921173 8.523001 9.800723 10.341510 11.578832 10.260036 9.363734 9.147006 9.329851 10.719019 13.388548 6.596367 15.198724 4.659984 18.316601 18.485972 3.115504 2.550210 20.515589 19.562497 19.716931 1.789515 0.000000 13.534818 8.313973 17.977129 3.396972 16.841769 4.891187 11.901759 9.464543 10.818400 9.888244 11.586478 10.704594 10.214334 13.215164 8.230123 14.353240 7.003587 15.628111 5.758362 16.795297 4.584023 19.247086 2.164262 20.394414 1.105216 11.407208 9.103548 10.568470 11.186159 12.548098 11.337210 10.515871 9.674207 9.606722 11.088526 14.271944 7.209909 15.876611 5.780018 19.261859 19.330301 2.550751 2.551338 21.353283 20.371147 20.431284 1.790730 1.790688 0.000000 C17H24N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.19169999999974 AuxInfo=1/0/N:25,24,13,23,22,17,16,19,18,12,11,10,9,15,14,21,20,8,7,2,1,6,5,4,3/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:49O1O1OOO1O1NNCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s9;s1s7;s2s8;s14;s15;s16;s17;s3s5s18;s4s6s19;s3;s4;s22;s23;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9229564 0.0489988 0.0474335 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= 19701 NPrTT= 100278 LenC2= 13710 LenP2D= 41865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.72D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 251 252 255 259 260 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1220.93514142595 -1220.46133438909 0.473807036862 -1221.31723162424 -0.855897235146 -1221.48581997364 -0.168588349406 -1221.51563628867 -0.029816315026 -1221.53069046859 -0.015054179921 -1221.53125841168 -0.000567943087 -1221.53149212193 -0.000233710256 -1221.53150899480 -0.000016872867 -1221.53157205014 -0.000063055341 -1221.53156887995 0.000003170189 -1221.53157291693 -0.000004036973 -1221.53157285593 0.000000060992 -1221.53157297720 -0.000000121265 -1221.53157299216 -0.000000014963 -1221.53157299331 -0.000000001153 -1221.53157299336 -0.000000000044 -1221.53157299335 0.000000000010 -1221.53157299 18 1.215809919923e+03 -6.946506438945e+03 2.462909891101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073104. IVT= 289728 IEndB= 289728 NGot= 4160749568 MDV= 3168041765 LenX= 3168041765 LenY= 3167952520 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= 44551 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005797995. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 8.08D+02 1.44D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 2.63D+02 2.86D+00. 147 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 6.65D-01 8.53D-02. 147 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 5.45D-04 2.20D-03. 90 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 6.21D-08 1.72D-05. 12 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 5.33D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 1.17D-15 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 692 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.840 -5.634 194.842 -17.778 11.550 137.627 607.557 -49.939 417.966 -48.861 57.537 228.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3444S Sun May 7 00:03:13 2017 -18.81226 -18.81179 -18.76527 -18.76480 -18.74020 -18.73940 -14.05245 -14.05017 -10.03535 -10.03486 -10.01460 -10.01329 -9.96149 -9.96113 -9.95922 -9.95842 -9.95654 -9.94972 -9.93871 -9.93819 -9.93548 -9.93493 -9.90239 -9.89922 -9.89894 -1.01134 -1.01084 -0.95764 -0.95362 -0.93388 -0.93342 -0.88956 -0.85292 -0.74950 -0.74787 -0.73608 -0.71066 -0.70678 -0.69412 -0.65381 -0.63663 -0.62981 -0.60397 -0.58585 -0.56548 -0.54993 -0.53750 -0.50821 -0.50257 -0.48788 -0.48579 -0.47374 -0.45490 -0.44815 -0.44727 -0.44052 -0.44017 -0.42996 -0.42552 -0.41381 -0.41316 -0.41154 -0.39369 -0.38536 -0.38388 -0.38089 -0.37751 -0.36854 -0.36217 -0.36011 -0.35991 -0.35522 -0.35369 -0.35192 -0.35011 -0.34651 -0.33952 -0.33280 -0.33041 -0.32501 -0.32453 -0.31662 -0.30722 -0.30676 -0.26220 -0.26175 -0.25944 -0.25734 -0.23631 -0.23581 -0.23244 -0.21730 -0.21300 -0.20960 -0.11988 -0.11719 -0.02002 -0.01650 0.03461 0.03583 0.05131 0.05200 0.05565 0.06810 0.07231 0.07740 0.08132 0.08539 0.08683 0.09477 0.10055 0.10144 0.10489 0.11070 0.11997 0.12554 0.12944 0.14028 0.14387 0.14748 0.15149 0.15454 0.15760 0.15922 0.15951 0.16548 0.16631 0.16942 0.17504 0.17769 0.18468 0.18474 0.18499 0.19189 0.19303 0.19730 0.20108 0.20352 0.20917 0.21917 0.22508 0.22899 0.23527 0.24129 0.24455 0.24740 0.25737 0.25862 0.26474 0.26568 0.26697 0.26735 0.27623 0.28036 0.28722 0.28869 0.29320 0.29409 0.30407 0.30928 0.31263 0.32003 0.32618 0.33059 0.33830 0.34274 0.35061 0.35756 0.36137 0.37221 0.37459 0.37807 0.38717 0.39310 0.40151 0.40701 0.41262 0.41693 0.42090 0.42510 0.43734 0.44368 0.45263 0.45473 0.46002 0.46804 0.47310 0.47831 0.48188 0.49247 0.49315 0.50306 0.51661 0.52975 0.54557 0.55771 0.56432 0.56891 0.57995 0.62594 0.63217 0.66944 0.69500 0.69874 0.70741 0.70885 0.71272 0.73380 0.74559 0.75732 0.76664 0.76827 0.78873 0.80003 0.80755 0.81208 0.81672 0.81799 0.82574 0.84167 0.85532 0.85834 0.85857 0.87429 0.89122 0.90125 0.90982 0.91493 0.92880 0.94652 0.95430 0.96075 0.96699 0.98655 0.99117 0.99941 1.01439 1.03160 1.04919 1.05357 1.05999 1.06037 1.06854 1.07252 1.07484 1.07558 1.07927 1.08223 1.08733 1.11822 1.12097 1.13996 1.15961 1.17055 1.18679 1.20085 1.25343 1.25553 1.25918 1.28612 1.34291 1.35308 1.36901 1.39960 1.43331 1.48051 1.55364 1.64483 1.64624 1.68761 1.69518 1.74129 1.74267 22.29197 22.29947 22.45123 22.45309 22.47615 22.48801 22.48833 22.52993 22.54639 22.54870 22.58894 22.61432 22.61456 22.62347 22.65472 22.71486 22.71651 31.49061 31.51960 41.50225 41.50255 41.54109 41.54195 41.55397 41.55878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O N N 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 -0.293260 -0.289269 -0.265410 -0.265183 -0.255975 -0.256269 -0.162651 -0.143352 -0.072240 -0.413863 -0.387518 -0.382566 -0.696833 0.254873 0.250119 -0.242589 -0.226255 -0.288251 -0.290954 0.239168 0.239054 -0.231621 -0.231639 -0.670690 -0.670628 0.282717 0.216408 0.244512 0.242249 0.218172 0.227572 0.278664 0.224117 0.224233 0.243829 0.243717 0.243864 0.292669 0.292652 0.231079 0.230902 0.230908 0.231170 0.212412 0.231965 0.232698 0.232098 0.232708 0.212489 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O N N C C C C C C C C C C C C C C C C C -0.293260 -0.289269 -0.265410 -0.265183 -0.255975 -0.256269 -0.162651 -0.143352 0.210477 0.047057 0.072903 0.123670 -0.004654 0.254873 0.250119 0.001128 0.017609 0.004418 0.001698 0.239168 0.239054 0.230360 0.230439 0.006385 0.006666 0.00000 -2.35627277e-02 -6.88274042e-02 2.03151798e-02 4.35840342e+02 -5.63433035e+00 1.94841839e+02 -1.77776073e+01 1.15504648e+01 1.37627102e+02 -13.1741 -3.0356 -0.0012 -0.0007 0.0005 4.2704 8.3747 19.7084 22.1976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2701 19.6532 22.0958 26.2937 35.7558 42.2969 46.3803 56.0542 62.2957 65.5691 90.5301 92.9516 98.8503 137.7925 155.0859 159.9806 164.2541 190.9452 201.7484 203.8908 204.2986 228.8814 244.1442 259.8268 263.4070 266.4892 274.9386 308.4387 330.1183 349.1075 356.6182 373.1635 402.9069 423.4759 454.9589 511.3485 522.0578 538.1776 547.9132 600.9262 612.9607 614.5513 661.2654 680.2040 714.5565 722.6987 723.7653 766.1229 789.3886 797.7598 798.4206 820.4550 842.3678 867.7600 881.5794 906.6218 908.3706 930.4329 937.6581 955.4668 956.9213 987.2144 998.9020 1000.0427 1008.1704 1025.3160 1026.2796 1047.6133 1071.8848 1090.4105 1113.3407 1113.5144 1118.9908 1132.4646 1133.6950 1135.4624 1135.5650 1161.9489 1194.3664 1206.1192 1225.4898 1247.7893 1248.8468 1248.9029 1260.8140 1271.8310 1284.8537 1297.3448 1321.0552 1337.7672 1345.5460 1348.9814 1356.3022 1357.7500 1365.9284 1389.8472 1402.6324 1403.0925 1403.5117 1417.6922 1457.7151 1460.8450 1463.8301 1464.4839 1467.0972 1472.0161 1472.5309 1476.0314 1484.2239 1485.9636 1485.9859 1539.8947 1546.9700 1605.2742 1605.5740 1652.4665 1653.9376 2985.3369 2988.4013 2990.6725 2997.3783 2997.5619 3004.7477 3007.7301 3008.4548 3045.9807 3066.4156 3066.8597 3084.7602 3093.8908 3094.0681 3094.1650 3098.4532 3109.0096 3109.1240 3117.5661 3118.0136 3151.1581 3154.8255 3169.5562 3169.7921 4.8953 4.6982 5.2722 4.8460 4.1150 4.5111 3.8983 4.3646 3.3627 3.3891 3.2068 3.1047 3.7445 4.3466 3.4533 3.1774 2.7753 4.1087 1.9605 1.4082 1.5647 3.8547 5.2721 2.2041 1.6625 1.8859 6.0680 4.8462 8.0336 3.6518 3.0717 2.8852 2.4053 3.7582 2.7446 4.2284 3.4697 4.9871 3.3228 5.9578 4.2594 4.5112 6.2591 6.1852 2.8647 10.1746 6.2797 4.7090 3.9308 1.1085 1.1055 3.5396 3.6713 2.7021 1.9830 2.1729 2.1676 2.1901 2.7450 4.2619 3.9780 2.3748 1.0993 1.0987 2.4354 2.3764 2.4138 2.2520 1.9158 1.8422 2.2917 2.3005 2.4298 2.3297 2.2413 1.4754 1.5053 3.3718 2.0617 1.6885 2.4893 1.5367 1.1350 1.1396 1.4693 1.8656 1.6558 1.4589 1.4490 1.4906 1.3402 1.2821 1.4108 1.4215 1.2935 1.2363 1.7750 1.2763 1.4554 2.4390 1.0922 1.0869 1.0398 1.0397 1.1000 1.0640 1.0643 1.0572 1.0618 1.0654 1.0651 10.4045 8.4571 10.9902 11.0017 6.6056 6.5985 1.0672 1.0588 1.0471 1.0360 1.0360 1.0672 1.0580 1.0581 1.0858 1.1067 1.1067 1.0985 1.0969 1.0985 1.0986 1.1002 1.1023 1.1023 1.0938 1.0939 1.0904 1.0904 1.0914 1.0916 0.0002 0.0011 0.0015 0.0020 0.0031 0.0048 0.0049 0.0081 0.0077 0.0086 0.0155 0.0158 0.0216 0.0486 0.0489 0.0479 0.0441 0.0883 0.0470 0.0345 0.0385 0.1190 0.1852 0.0877 0.0680 0.0789 0.2703 0.2716 0.5158 0.2622 0.2302 0.2367 0.2301 0.3971 0.3347 0.6514 0.5572 0.8510 0.5877 1.2676 0.9429 1.0038 1.6126 1.6861 0.8618 3.1310 1.9381 1.6284 1.4431 0.4156 0.4152 1.4038 1.5349 1.1988 0.9080 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