Gaussian 09 GINC-KIMIK2020 CBGUSER 000036426 EM64L-G09RevD.01 5-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 296.1895999999998 0 1 AuxInfo=1/0/N:13,17,7,10,6,9,22,23,20,21,8,11,12,14,15,16,18,19,4,5,1,2,3/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:49OOOO1O1CCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;;s9;s2s9;s1;s7;s3s12;;s15;s10;s2s4s15;s3s5s16;s15;s16;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24678.inp" -scrdir="/scratch/" chk=000036426.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036426 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 20 20 21 21 22 22 23 8 12 11 18 14 19 18 19 7 8 24 25 13 26 27 28 29 10 11 30 31 17 32 33 34 35 14 36 37 38 39 40 41 42 16 18 20 19 21 43 44 45 22 46 23 47 23 48 49 1.4208 1.4224 1.4209 1.362 1.4316 1.3673 1.2212 1.2365 1.5261 1.5221 1.0964 1.0972 1.5203 1.0962 1.0962 1.0963 1.0964 1.526 1.522 1.0973 1.0973 1.5203 1.0961 1.0962 1.095 1.0965 1.5165 1.0955 1.0963 1.0948 1.0945 1.0948 1.096 1.0953 1.3949 1.4847 1.395 1.4571 1.395 1.0947 1.0945 1.0947 1.395 1.0868 1.3948 1.0871 1.3947 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 8 11 14 7 7 7 8 8 24 6 6 6 13 13 26 1 1 1 6 6 28 10 10 10 11 11 30 9 9 9 17 17 32 2 2 2 9 9 34 1 1 1 14 14 36 7 7 7 38 38 39 3 3 3 12 12 41 16 16 18 15 15 19 10 10 10 43 43 44 2 2 4 3 3 5 15 15 22 16 16 23 20 20 23 21 21 22 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 18 19 8 24 25 24 25 25 13 26 27 26 27 27 6 28 29 28 29 29 11 30 31 30 31 31 17 32 33 32 33 33 9 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 12 41 42 41 42 42 18 20 20 19 21 21 43 44 45 44 45 45 4 15 15 5 16 16 22 46 46 23 47 47 23 48 48 22 49 49 111.4916 116.0859 116.7629 111.6651 109.9063 110.4211 109.2814 109.4007 106.0014 111.5003 109.859 109.8849 109.0156 109.2584 107.2198 108.846 109.5031 109.6153 110.0486 109.9925 108.8236 111.6722 110.277 110.2532 109.2432 109.3795 105.8419 111.4967 109.8509 109.8781 109.283 109.0326 107.1963 108.855 109.5377 109.2868 110.2959 109.9161 108.9336 109.0439 109.8716 108.9153 109.9294 109.6528 109.4097 110.962 110.2734 111.0425 108.0591 108.302 108.095 109.0487 108.4856 109.5393 109.8758 110.0704 109.7933 121.2992 119.9988 118.7021 121.305 119.9894 118.7057 110.9722 110.2634 111.0199 108.0715 108.3251 108.0828 125.9465 110.7936 123.2598 124.1986 111.4656 124.3358 119.9977 121.8176 118.1792 120.011 120.7546 119.2344 120.0053 120.0206 119.9738 119.9979 120.0072 119.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 8 18 18 18 11 11 19 19 19 14 14 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 11 11 11 30 30 30 31 31 31 10 10 10 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 1 36 36 36 37 37 37 18 18 20 20 16 16 20 20 16 16 18 18 15 15 21 21 15 15 19 19 15 15 46 46 16 16 47 47 20 20 48 48 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 12 12 12 11 11 11 18 18 14 14 14 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 28 29 14 36 37 9 34 35 4 15 12 41 42 5 16 13 26 27 13 26 27 13 26 27 1 28 29 1 28 29 1 28 29 38 39 40 38 39 40 38 39 40 17 32 33 17 32 33 17 32 33 2 34 35 2 34 35 2 34 35 43 44 45 43 44 45 43 44 45 3 41 42 3 41 42 3 41 42 19 21 19 21 2 4 2 4 22 46 22 46 3 5 3 5 23 47 23 47 23 48 23 48 22 49 22 49 21 49 21 49 179.9958 59.6528 -59.662 179.0322 -60.4244 59.4028 -179.996 -59.3245 59.9468 -0.0123 -179.943 179.9986 60.3501 -59.4856 -0.0017 -179.941 178.2374 57.2658 -60.4673 -60.3139 178.7144 60.9814 56.2798 -64.6918 177.5752 -179.3482 -59.3425 60.5427 58.842 178.8477 -61.2671 -56.8049 63.2009 -176.9139 60.6304 -179.6732 -59.88 -177.9068 -58.2104 61.5827 -61.0288 58.6676 178.4607 178.237 -60.4621 57.2334 56.5758 177.8767 -64.4278 -59.9449 61.356 179.0515 -179.3473 60.4488 -59.6804 -57.0908 -177.2948 62.5761 58.3321 -61.8718 177.999 60.2326 179.9444 -60.2987 -61.3982 58.3137 178.0706 -178.2716 -58.5597 61.1971 -60.8692 57.9145 178.9415 178.6229 -62.5933 58.4337 58.3023 177.086 -61.887 -0.0124 179.9593 -179.9796 -0.0079 -150.0325 30.0346 29.935 -149.9979 0.0012 -179.1268 -179.9668 0.9052 59.9113 -120.0279 -120.0608 60.0001 0.0148 -179.9061 179.9873 0.0664 -0.0015 -179.8047 179.1579 -0.6453 -0.0151 179.9702 179.907 -0.1077 0.0084 -179.9769 179.8118 -0.1736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 294 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= 18145 NPrTT= 91512 LenC2= 15391 LenP2D= 46477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.75D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00348 0.00415 0.00445 0.00476 0.00485 0.00496 0.00512 0.00992 0.01387 0.01424 0.01589 0.01704 0.01916 0.02106 0.02152 0.02153 0.02156 0.02160 0.02162 0.02180 0.02288 0.03296 0.03614 0.03626 0.03630 0.03769 0.04757 0.04873 0.04908 0.04917 0.04929 0.05211 0.05390 0.05533 0.05559 0.05561 0.05592 0.05615 0.05646 0.05706 0.05870 0.06078 0.06095 0.07108 0.08213 0.08328 0.08369 0.08381 0.09489 0.11133 0.11304 0.11331 0.11480 0.12150 0.12205 0.12227 0.12247 0.13564 0.13661 0.13741 0.14428 0.15544 0.15976 0.15993 0.16000 0.16001 0.16001 0.16004 0.16011 0.16023 0.16082 0.21578 0.21800 0.21880 0.21910 0.21956 0.22003 0.22237 0.22427 0.22709 0.23333 0.23984 0.24463 0.24599 0.24974 0.25096 0.25185 0.27480 0.28763 0.29808 0.29954 0.30113 0.30206 0.30342 0.30654 0.31293 0.31345 0.33567 0.33864 0.33986 0.33996 0.34039 0.34083 0.34092 0.34097 0.34102 0.34107 0.34118 0.34128 0.34137 0.34197 0.34216 0.34240 0.34270 0.34275 0.34288 0.34296 0.34310 0.34521 0.34991 0.35168 0.35236 0.35267 0.35700 0.37071 0.39934 0.41577 0.42222 0.42304 0.42815 0.45191 0.46414 0.46682 0.47202 0.50226 0.51767 0.55322 0.88537 0.92911 1.68709 RFO step: Lambda=-4.80200855D-07. 1 2 3 0.00153316 0.00000224 0.00000000 0.00000134 0.00000025 0.00000025 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 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.77745 2.76903 2.82872 2.63171 2.80600 2.63565 2.36965 2.36953 2.92242 2.89303 2.09305 2.09310 2.91767 2.09605 2.09599 2.10681 2.10508 2.92431 2.88758 2.09264 2.09251 2.91694 2.09513 2.09558 2.08937 2.09037 2.86830 2.10594 2.10075 2.09111 2.08859 2.09058 2.08770 2.08807 2.69141 2.83653 2.67505 2.83002 2.67390 2.09122 2.08854 2.09025 2.66834 2.06737 2.66642 2.06881 2.67190 2.06969 2.06936 1.95291 2.01086 2.04162 1.96436 1.91603 1.91760 1.89728 1.89734 1.86862 1.96379 1.90982 1.91044 1.90921 1.91077 1.85672 1.88568 1.91665 1.91731 1.92950 1.93196 1.88296 1.94945 1.91428 1.91807 1.90955 1.90517 1.86537 1.96159 1.91055 1.91029 1.91129 1.91112 1.85600 1.86727 1.87921 1.89414 1.96539 1.96014 1.89470 1.90575 1.91589 1.93197 1.89732 1.92169 1.89087 1.93785 1.94425 1.93725 1.88172 1.87837 1.88170 1.89406 1.86956 1.90094 1.93725 1.94400 1.91603 2.11059 2.08324 2.08369 2.13655 2.09087 2.05506 1.93714 1.94393 1.93800 1.88205 1.87746 1.88257 2.15330 1.94513 2.18381 2.16533 1.92863 2.18766 2.10314 2.07538 2.10454 2.10215 2.06946 2.11152 2.09483 2.09104 2.09723 2.09110 2.09371 2.09833 -3.13937 1.03804 -1.03022 3.12432 -1.08053 1.00603 -3.09305 -0.97635 1.07137 -0.09034 3.09586 -2.70865 1.48178 -0.58951 0.25597 -2.94297 3.13138 1.00520 -1.02319 -1.03607 3.12094 1.09255 1.01447 -1.11171 -3.14010 -3.11627 -1.01854 1.06691 1.04051 3.13825 -1.05949 -0.98784 1.10989 -3.08784 1.02577 3.12328 -1.06283 -3.13088 -1.03338 1.06370 -1.10266 0.99485 3.09193 -3.12934 -1.00148 1.02637 1.03370 -3.12162 -1.09377 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0.00004 0.00004 0.00012 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00002 0.00009 0.00038 -0.00005 -0.00006 0.00008 0.00005 0.00003 -0.00004 -0.00005 -0.00001 0.00004 0.00003 -0.00003 0.00002 -0.00004 0.00005 0.00011 0.00004 -0.00007 -0.00009 -0.00003 0.00003 0.00009 -0.00014 0.00008 -0.00003 0.00001 0.00009 0.00001 -0.00007 -0.00002 -0.00003 0.00011 -0.00008 0.00009 -0.00006 -0.00009 0.00004 -0.00038 0.00024 0.00008 0.00025 -0.00028 0.00010 0.00003 0.00002 -0.00005 -0.00005 0.00005 0.00001 -0.00022 0.00030 0.00007 -0.00026 0.00012 0.00000 0.00005 0.00004 -0.00010 0.00004 -0.00003 -0.00001 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00003 0.00024 -0.00004 -0.00019 0.00003 -0.00014 0.00009 0.00002 0.00019 -0.00020 0.00006 -0.00002 -0.00005 -0.00001 -0.00005 0.00006 -0.00007 0.00000 0.00007 -0.00014 -0.00019 -0.00018 0.00091 0.00113 0.00146 -0.00265 -0.00270 -0.00265 -0.00019 -0.00037 0.00275 0.00301 0.00280 -0.00146 -0.00184 0.00069 0.00069 0.00065 0.00067 0.00067 0.00063 0.00063 0.00063 0.00059 -0.00005 0.00002 -0.00012 0.00003 0.00010 -0.00004 0.00004 0.00011 -0.00002 0.00074 0.00070 0.00069 0.00071 0.00068 0.00066 0.00073 0.00070 0.00069 0.00165 0.00163 0.00166 0.00183 0.00181 0.00183 0.00179 0.00177 0.00180 0.00103 0.00110 0.00116 0.00095 0.00102 0.00108 0.00089 0.00095 0.00101 0.00104 0.00110 0.00104 0.00097 0.00103 0.00097 0.00105 0.00111 0.00105 -0.00029 -0.00021 -0.00031 -0.00051 -0.00043 -0.00053 -0.00061 -0.00054 -0.00063 -0.00043 -0.00043 -0.00046 -0.00046 0.00261 0.00241 0.00263 0.00243 0.00028 0.00000 0.00026 -0.00001 -0.00069 -0.00108 -0.00069 -0.00108 0.00030 0.00033 0.00031 0.00033 0.00005 0.00003 0.00034 0.00032 0.00003 -0.00019 0.00001 -0.00021 -0.00021 0.00001 -0.00019 0.00003 0.00012 0.00005 0.00044 -0.00038 0.00029 0.00040 -0.00015 -0.00004 0.00009 -0.00008 0.00001 0.00000 0.00006 -0.00001 -0.00001 -0.00003 -0.00004 0.00011 0.00011 0.00003 0.00005 0.00006 -0.00001 -0.00003 -0.00001 -0.00008 0.00009 -0.00009 0.00008 0.00001 0.00005 0.00000 0.00001 -0.00008 0.00010 0.00046 -0.00005 -0.00021 -0.00004 -0.00001 0.00005 0.00000 0.00020 0.00000 0.00011 0.00002 0.00004 0.00002 0.00001 0.00008 0.00018 0.00044 -0.00008 -0.00018 0.00004 0.00018 0.00021 -0.00016 0.00000 -0.00002 -0.00003 0.00000 -0.00007 0.00012 0.00008 0.00000 -0.00006 -0.00009 -0.00021 0.00028 0.00007 -0.00014 0.00019 -0.00001 0.00007 -0.00020 -0.00004 0.00013 -0.00006 -0.00003 -0.00006 0.00006 0.00009 -0.00005 -0.00016 -0.00018 -0.00018 0.00046 -0.00023 0.00025 -0.00010 0.00040 -0.00049 0.00018 0.00018 -0.00005 0.00003 -0.00009 0.00001 -0.00009 -0.00061 0.00008 0.00014 -0.00006 0.00017 0.00027 -0.00001 -0.00002 0.00001 -0.00035 0.00005 0.00031 0.00006 0.00003 0.00005 -0.00004 0.00002 -0.00012 0.00030 0.00013 -0.00042 -0.00015 -0.00018 0.00030 0.00000 0.00046 -0.00045 0.00003 0.00012 -0.00015 0.00002 0.00004 -0.00006 -0.00006 0.00009 -0.00003 -0.00033 -0.00027 -0.00058 0.00122 0.00173 0.00204 -0.00314 -0.00333 -0.00290 0.00061 0.00027 0.00061 0.00097 0.00053 -0.00110 -0.00162 0.00090 0.00091 0.00079 0.00095 0.00096 0.00084 0.00067 0.00068 0.00056 -0.00011 -0.00012 0.00004 0.00005 0.00004 0.00019 0.00003 0.00002 0.00018 0.00107 0.00105 0.00092 0.00105 0.00103 0.00090 0.00116 0.00114 0.00101 0.00253 0.00255 0.00266 0.00258 0.00261 0.00272 0.00279 0.00281 0.00293 0.00090 0.00100 0.00066 0.00077 0.00087 0.00053 0.00057 0.00066 0.00033 0.00178 0.00179 0.00169 0.00167 0.00168 0.00158 0.00165 0.00165 0.00155 -0.00059 -0.00089 -0.00047 -0.00099 -0.00130 -0.00087 -0.00117 -0.00148 -0.00105 -0.00058 -0.00028 -0.00078 -0.00048 0.00075 0.00038 0.00095 0.00058 0.00039 0.00032 0.00020 0.00012 0.00035 -0.00020 0.00007 -0.00049 0.00027 0.00022 0.00054 0.00049 -0.00010 -0.00031 -0.00002 -0.00022 0.00002 -0.00025 0.00007 -0.00020 -0.00010 0.00016 0.00010 0.00037 2.77757 2.76908 2.82916 2.63134 2.80629 2.63605 2.36950 2.36949 2.92250 2.89296 2.09305 2.09310 2.91772 2.09603 2.09599 2.10677 2.10504 2.92441 2.88769 2.09267 2.09256 2.91700 2.09512 2.09555 2.08936 2.09029 2.86839 2.10585 2.10083 2.09111 2.08864 2.09058 2.08771 2.08799 2.69151 2.83698 2.67500 2.82981 2.67385 2.09120 2.08859 2.09025 2.66854 2.06737 2.66653 2.06883 2.67194 2.06971 2.06937 1.95300 2.01104 2.04206 1.96427 1.91585 1.91763 1.89746 1.89754 1.86845 1.96379 1.90981 1.91041 1.90921 1.91071 1.85685 1.88575 1.91665 1.91726 1.92941 1.93174 1.88324 1.94952 1.91414 1.91826 1.90954 1.90524 1.86518 1.96156 1.91067 1.91024 1.91125 1.91106 1.85606 1.86736 1.87917 1.89399 1.96521 1.95996 1.89516 1.90552 1.91614 1.93187 1.89772 1.92121 1.89105 1.93803 1.94421 1.93728 1.88163 1.87837 1.88161 1.89345 1.86964 1.90107 1.93719 1.94417 1.91630 2.11058 2.08321 2.08370 2.13619 2.09093 2.05537 1.93720 1.94395 1.93806 1.88201 1.87748 1.88245 2.15361 1.94526 2.18339 2.16518 1.92845 2.18796 2.10314 2.07584 2.10408 2.10218 2.06958 2.11137 2.09486 2.09109 2.09717 2.09104 2.09380 2.09831 -3.13970 1.03777 -1.03079 3.12554 -1.07881 1.00807 -3.09619 -0.97968 1.06847 -0.08973 3.09614 -2.70804 1.48275 -0.58898 0.25488 -2.94459 3.13229 1.00612 -1.02239 -1.03511 3.12190 1.09339 1.01514 -1.11103 -3.13954 -3.11638 -1.01865 1.06695 1.04056 3.13828 -1.05930 -0.98781 1.10991 -3.08767 1.02684 3.12432 -1.06191 -3.12984 -1.03235 1.06460 -1.10149 0.99599 3.09294 -3.12682 -0.99893 1.02903 1.03628 -3.11902 -1.09105 -1.00935 1.11854 -3.13668 -3.11672 1.10531 -1.04043 -0.99398 -3.05513 1.08231 1.04147 -1.01969 3.11776 1.04258 3.13982 -1.04500 -1.08497 1.01226 3.11063 -3.11374 -1.01650 1.08186 -1.29089 0.75881 2.89994 2.90206 -1.33143 0.80970 0.83304 2.88274 -1.25931 0.20462 -2.97793 -3.05211 0.04853 -2.46509 0.72168 0.79167 -2.30474 -0.02973 3.12850 2.99852 -0.12644 0.64616 -2.55422 -2.45527 0.62753 -0.03064 3.12171 3.07188 -0.05896 -0.00735 -3.13580 3.11734 -0.01111 -0.00659 -3.13884 3.12399 -0.00827 0.02567 -3.12529 -3.12911 0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000029 0.006766 0.001533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.057726e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 20 20 21 21 22 22 23 8 12 11 18 14 19 18 19 7 8 24 25 13 26 27 28 29 10 11 30 31 17 32 33 34 35 14 36 37 38 39 40 41 42 16 18 20 19 21 43 44 45 22 46 23 47 23 48 49 1.4698 1.4653 1.4969 1.3926 1.4849 1.3947 1.254 1.2539 1.5465 1.5309 1.1076 1.1076 1.544 1.1092 1.1092 1.1149 1.114 1.5475 1.528 1.1074 1.1073 1.5436 1.1087 1.1089 1.1056 1.1062 1.5178 1.1144 1.1117 1.1066 1.1052 1.1063 1.1048 1.105 1.4242 1.501 1.4156 1.4976 1.415 1.1066 1.1052 1.1061 1.412 1.094 1.411 1.0948 1.4139 1.0952 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 8 11 14 7 7 7 8 8 24 6 6 6 13 13 26 1 1 1 6 6 28 10 10 10 11 11 30 9 9 9 17 17 32 2 2 2 9 9 34 1 1 1 14 14 36 7 7 7 38 38 39 3 3 3 12 12 41 16 16 18 15 15 19 10 10 10 43 43 44 2 2 4 3 3 5 15 15 22 16 16 23 20 20 23 21 21 22 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 18 19 8 24 25 24 25 25 13 26 27 26 27 27 6 28 29 28 29 29 11 30 31 30 31 31 17 32 33 32 33 33 9 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 12 41 42 41 42 42 18 20 20 19 21 21 43 44 45 44 45 45 4 15 15 5 16 16 22 46 46 23 47 47 23 48 48 22 49 49 111.8937 115.2137 116.9763 112.5493 109.7803 109.8702 108.7062 108.7094 107.0638 112.5169 109.4249 109.4603 109.3895 109.4793 106.3823 108.0413 109.8162 109.854 110.5521 110.6929 107.8858 111.6952 109.6802 109.8974 109.4092 109.1582 106.8781 112.3911 109.4662 109.4518 109.5087 109.4991 106.3411 106.9867 107.671 108.5264 112.6083 112.3077 108.5582 109.1915 109.7726 110.6937 108.7083 110.1049 108.3389 111.0307 111.3976 110.9965 107.8144 107.6224 107.8134 108.5218 107.1181 108.9156 110.9964 111.3831 109.7806 120.9279 119.3606 119.3866 122.4151 119.7981 117.7465 110.9899 111.3787 111.0395 107.8336 107.5706 107.8633 123.3751 111.4477 125.1229 124.0642 110.5026 125.3435 120.5011 118.9107 120.5812 120.4444 118.5716 120.981 120.0251 119.8079 120.1626 119.8114 119.9606 120.2257 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 12 12 12 8 8 8 18 18 18 11 11 19 19 19 14 14 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 11 11 11 30 30 30 31 31 31 10 10 10 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 1 36 36 36 37 37 37 18 18 20 20 16 16 20 20 16 16 18 18 15 15 21 21 15 15 19 19 15 15 46 46 16 16 47 47 20 20 48 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 8 8 8 12 12 12 11 11 11 18 18 14 14 14 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 28 29 14 36 37 9 34 35 4 15 12 41 42 5 16 13 26 27 13 26 27 13 26 27 1 28 29 1 28 29 1 28 29 38 39 40 38 39 40 38 39 40 17 32 33 17 32 33 17 32 33 2 34 35 2 34 35 2 34 35 43 44 45 43 44 45 43 44 45 3 41 42 3 41 42 3 41 42 19 21 19 21 2 4 2 4 22 46 22 46 3 5 3 5 23 47 23 47 23 48 23 48 22 49 22 49 21 49 21 -179.8728 59.4754 -59.027 179.0102 -61.91 57.6411 -177.2187 -55.9406 61.3849 -5.1762 177.3799 -155.1943 84.8997 -33.7766 14.6663 -168.6196 179.415 57.594 -58.6243 -59.3622 178.8167 62.5985 58.1249 -63.6961 -179.9144 -178.549 -58.3578 61.1296 59.6171 179.8082 -60.7043 -56.599 63.5922 -176.9204 58.7724 178.9505 -60.8958 -179.3865 -59.2083 60.9453 -63.1775 57.0006 177.1543 -179.2981 -57.3806 58.8068 59.2267 -178.8558 -62.6685 -57.9913 63.9262 -179.8865 -178.6266 63.2723 -59.6504 -56.9947 -175.0959 61.9814 59.6391 -58.462 178.6153 59.6334 179.7955 -59.9711 -62.26 57.9021 178.1356 -178.4984 -58.3362 61.8972 -73.9289 43.5276 166.1812 166.3324 -76.2112 46.4424 47.7969 165.2534 -72.093 11.7569 -170.6068 -174.8287 2.8076 -141.2825 41.3273 45.3048 -132.0855 -1.7259 179.2314 171.7911 -7.2516 37.0021 -146.335 -140.6802 35.9827 -1.7709 178.8482 175.9745 -3.4063 -0.4153 -179.6505 178.6113 -0.6239 -0.3787 -179.8281 178.9871 -0.4623 1.4767 -179.0754 -179.2908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1895999999998 AuxInfo=1/0/N:13,17,7,10,6,9,22,23,20,21,8,11,12,14,15,16,18,19,4,5,1,2,3/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:49OOOO1O1CCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;;s9;s2s9;s1;s7;s3s12;;s15;s10;s2s4s15;s3s5s16;s15;s16;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.449057 0.000000 2.803458 3.962539 0.000000 3.649139 2.301948 2.767962 0.000000 4.775506 5.166819 2.301918 3.413659 0.000000 2.394268 4.896289 4.967931 4.919465 6.986347 0.000000 3.756002 6.157653 6.377278 6.417153 8.457926 1.526085 0.000000 1.420795 5.231383 4.105734 4.860754 6.169777 1.522081 2.522053 0.000000 5.392996 2.394479 5.955747 4.214690 7.410384 4.677751 5.505831 5.635076 0.000000 5.907112 3.756197 6.994548 5.154066 8.474489 4.659316 5.212991 5.911298 1.526020 0.000000 4.353877 1.420931 4.688602 2.718911 6.002020 4.213197 5.384115 4.913129 1.522042 2.522074 0.000000 1.422360 5.298744 2.401326 4.221279 4.209999 3.682617 4.870721 2.350006 6.599930 7.251540 5.486916 0.000000 4.912004 6.405457 7.408020 6.934844 9.412170 2.518079 1.520254 3.872793 5.192992 4.516894 5.389127 6.169428 0.000000 2.393834 5.033475 1.431616 3.518928 2.718957 4.782997 6.135820 3.678942 6.770000 7.588426 5.464336 1.516482 7.299046 0.000000 4.887913 2.344146 2.951861 2.384147 3.459991 6.249924 7.640108 6.019425 4.722785 6.097128 3.662963 5.121049 8.229285 4.311127 0.000000 4.885682 3.594864 2.334678 2.940270 2.384221 6.674745 8.091551 6.126976 5.968933 7.290635 4.813332 4.721658 8.887061 3.662964 1.394943 0.000000 7.185985 4.912125 8.300259 6.575529 9.851728 5.701170 5.938246 7.019288 2.517991 1.520277 3.872768 8.526036 5.004061 8.950324 7.234898 8.481527 0.000000 4.070116 1.361995 2.951731 1.221158 3.838150 5.150299 6.572322 5.155371 3.661091 4.877313 2.361365 4.653947 7.041811 4.057046 1.484678 2.510374 6.157357 0.000000 4.076565 4.168163 1.367280 2.775628 1.236486 6.178292 7.632242 5.426245 6.427656 7.570964 5.100676 3.675331 8.565411 2.383659 2.486211 1.457105 8.888255 2.923441 0.000000 6.076983 2.716229 4.254956 3.561006 4.673442 7.169446 8.459835 7.079908 4.810896 6.289768 4.112962 6.375567 8.914533 5.653071 1.394973 2.416123 7.212005 2.477805 3.759949 0.000000 6.073415 4.715169 3.402890 4.313128 3.044423 7.898203 9.261297 7.262070 7.056176 8.456705 6.034653 5.725942 10.098751 4.649874 2.416038 1.395007 9.549615 3.786099 2.453941 2.789682 0.000000 7.067193 4.085209 4.922646 4.757962 5.042114 8.320484 9.584766 8.082222 6.108072 7.610922 5.492415 7.151122 10.122993 6.337131 2.416139 2.789858 8.442476 3.764627 4.246714 1.394977 2.415778 0.000000 7.065691 4.910813 4.579364 5.059560 4.374607 8.644126 9.948332 8.162665 7.115496 8.596655 6.317938 6.870854 10.664554 5.915405 2.789888 2.416182 9.532330 4.274316 3.738638 2.416016 1.394805 1.394724 0.000000 2.632330 4.002707 4.734207 4.447826 6.795132 1.096447 2.161150 2.149670 3.687742 3.847603 3.347959 3.964469 2.766588 4.872548 5.543213 6.132337 4.878741 4.457741 5.863412 6.327894 7.334701 7.499017 7.944375 0.000000 2.618515 4.944412 5.145665 4.673615 6.926763 1.097183 2.168225 2.151743 4.691586 4.495388 4.079105 3.955612 2.743140 4.864973 6.364022 6.823181 5.673405 5.113413 6.245237 7.348006 8.130372 8.575551 8.921594 1.751928 0.000000 4.049119 7.029753 6.809549 7.010662 8.809636 2.160402 1.096249 2.745968 6.496939 6.144011 6.255393 5.000100 2.144519 6.341811 8.377507 8.709293 6.902796 7.306099 8.091805 9.295206 9.886279 10.406126 10.675043 3.067962 2.533440 0.000000 4.072483 6.376098 6.511445 6.847745 8.711510 2.160660 1.096154 2.771605 5.772250 5.640381 5.772415 5.032137 2.147556 6.363997 7.758725 8.174850 6.215131 6.845240 7.803580 8.492966 9.240654 9.523281 9.865236 2.501491 3.073121 1.764876 0.000000 2.064109 6.223800 4.738536 5.601743 6.626805 2.159319 2.764163 1.096289 6.599667 6.738869 5.842640 2.600747 4.165075 3.999454 6.920174 6.911272 7.848461 6.048869 6.041923 8.050689 8.035399 9.034063 9.027287 3.061112 2.507752 2.533311 3.120633 0.000000 2.065586 5.468478 4.257892 5.385469 6.463525 2.158691 2.772922 1.096401 5.898249 6.303596 5.327328 2.602562 4.189081 3.990603 6.134730 6.193370 7.273846 5.470081 5.615662 7.090446 7.191642 7.977222 8.022435 2.492088 3.062009 3.095185 2.570773 1.783141 0.000000 6.309425 2.618581 6.505110 4.612832 7.750434 5.760095 6.592772 6.654091 1.097344 2.166466 2.149815 7.437862 6.240279 7.454177 4.778833 6.125663 2.743134 3.912992 6.785221 4.579190 7.095046 5.812723 6.962200 4.757372 5.760735 7.591787 6.819128 7.637308 6.879747 0.000000 5.252739 2.630373 5.870512 4.617684 7.552234 4.459852 5.161363 5.346526 1.097290 2.166125 2.151519 6.408268 4.953370 6.720978 4.793209 5.966674 2.769163 3.922548 6.466831 4.824839 6.966304 6.017468 6.988177 3.385955 4.728928 6.215967 5.227232 6.368626 5.413832 1.750889 0.000000 5.272551 4.072088 6.762554 5.175973 8.393332 3.738353 4.186064 5.097881 2.160133 1.096103 2.771077 6.667795 3.453303 7.180219 6.345716 7.409694 2.147854 5.053947 7.503227 6.731064 8.635755 8.061138 8.922760 3.049820 3.560403 5.084688 4.695774 5.851627 5.539184 3.071659 2.508937 0.000000 6.303921 4.049485 7.298093 5.138837 8.543189 5.207349 5.855112 6.440323 2.160588 1.096249 2.746065 7.640889 5.129911 7.844683 6.318200 7.519683 2.144757 5.023389 7.754991 6.548203 8.725203 7.903458 8.893172 4.514673 4.824080 6.687726 6.422147 7.193492 6.970076 2.529896 3.071964 1.764569 0.000000 3.399862 2.063647 4.272948 2.688501 5.824515 3.156759 4.405842 3.872254 2.161418 2.776228 1.094964 4.641771 4.558219 4.824821 4.004605 4.931342 4.193028 2.639369 4.936159 4.713237 6.227059 6.055869 6.704773 2.379624 3.008874 5.224975 4.861631 4.771312 4.374530 3.062212 2.501677 2.574457 3.096360 0.000000 4.903867 2.061677 5.136350 2.693788 6.097881 4.845040 6.040553 5.566955 2.157743 2.764961 1.096474 6.012395 5.945547 5.829161 4.003100 5.141750 4.164711 2.640696 5.368097 4.471962 6.389302 5.863877 6.693026 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8.635598 7.404481 10.778513 5.228576 5.321923 6.660571 3.533041 2.201791 4.740781 8.375641 4.215367 8.893949 8.335914 9.497185 1.105209 7.155240 9.674618 8.556238 10.700712 9.870685 10.872570 4.573412 5.106303 6.207090 5.763654 7.401049 7.031834 3.824951 3.819775 2.524964 2.527674 4.980131 4.954516 8.993518 8.705589 3.334133 4.775609 4.083059 8.572885 9.996040 1.787520 0.000000 7.172371 5.149964 8.299138 6.958194 10.358713 5.858839 6.186144 7.092898 2.834835 2.198193 4.254379 8.498442 5.367318 8.849945 7.463511 8.739859 1.106114 6.471941 9.180713 7.420959 9.813655 8.656607 9.781627 4.946200 5.916042 7.202630 6.419246 8.007384 7.298539 2.624096 3.163292 3.107240 2.545936 4.846874 4.496860 9.290188 8.704996 4.337919 5.991814 5.461116 8.617987 9.946634 1.785256 1.787446 0.000000 6.553029 2.601052 4.889749 3.795453 5.803582 7.523887 8.763549 7.500049 4.462298 5.929825 3.937240 6.887050 9.157624 6.254679 2.167501 3.437942 6.809122 2.707498 4.722489 1.094004 3.916032 2.182311 3.442733 6.612050 7.758446 9.654117 8.758999 8.523743 7.446738 4.028445 4.624849 6.508721 6.099726 4.702063 4.158076 7.973909 6.852173 8.456990 10.116683 9.411850 6.328759 6.948633 6.960913 7.836547 6.582621 0.000000 6.820653 5.744979 3.874279 5.107907 2.694046 8.905206 10.239646 7.994582 8.106905 9.495356 7.049211 6.057172 11.271318 4.988979 3.439612 2.163871 10.633221 4.701827 2.661613 3.916717 1.094769 3.443450 2.186270 8.476156 9.208421 10.753092 10.139639 8.633449 7.803442 8.244136 7.945858 9.557860 9.810563 7.036614 7.413803 6.843842 5.797838 10.981391 12.214603 11.573002 5.535185 4.805919 10.554135 11.599200 10.788863 5.010584 0.000000 8.302006 4.938312 6.044810 5.683103 6.230628 9.553347 10.757631 9.266911 6.877048 8.382711 6.374381 8.273133 11.309858 7.515318 3.444448 3.926114 9.156521 4.688812 5.420266 2.175053 3.438014 1.095231 2.180555 8.693781 9.908453 11.611646 10.596398 10.243883 9.025790 6.415096 6.859260 8.939447 8.602065 7.014104 6.625946 9.336864 8.019520 10.630690 12.220114 11.671288 7.808119 7.922797 9.188750 10.218368 8.864146 2.513078 4.353178 0.000000 8.424692 6.135490 5.674180 6.175503 5.056330 10.149701 11.413680 9.491188 8.393933 9.902542 7.608541 7.956304 12.249511 7.033984 3.933022 3.443489 10.843538 5.424659 4.667865 3.441092 2.175636 2.181087 1.095057 9.488630 10.527353 12.106933 11.220769 10.308579 9.198510 8.201415 8.261418 10.233086 10.185181 7.942194 7.926625 8.890517 7.610804 11.750825 13.167671 12.624987 7.504868 7.089133 10.787088 11.890811 10.746244 4.350643 2.521454 2.515472 0.000000 0.3284622 0.1412667 0.1080448 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= 270 270 270 270 270 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 18145 NPrTT= 91512 LenC2= 15269 LenP2D= 46155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.12D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 270 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1075.70480312325 -1075.87340995495 -0.168606831704 -1075.97610574398 -0.102695789031 -1075.11358961476 0.862516129223 -1076.16021727489 -1.046627660129 -1076.19526074898 -0.035043474093 -1076.23123426603 -0.035973517052 -1076.23311875441 -0.001884488373 -1076.23332485130 -0.000206096889 -1076.23334727502 -0.000022423723 -1076.23342650785 -0.000079232834 -1076.23342677167 -0.000000263817 -1076.23342676630 0.000000005373 -1076.23342696145 -0.000000195152 -1076.23342698214 -0.000000020687 -1076.23342698454 -0.000000002407 -1076.23342698462 -0.000000000082 -1076.23342698467 -0.000000000048 -1076.23342698 18 1.072599111319e+03 -6.490217603940e+03 2.353070761162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06480011e+00 -2.35938336e-01 -1.37911695e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005559986 -0.018773646 0.018205156 -0.012313910 -0.011969596 -0.018292917 0.002785692 -0.010438603 -0.022763939 0.016684078 0.024965403 0.039510003 -0.015370530 0.017794505 0.015068564 -0.002994293 0.003395951 -0.000703699 -0.000982667 -0.001399924 0.002080422 0.013572319 -0.007348471 -0.000894014 -0.006020466 0.002092584 -0.001130041 -0.002017548 -0.000809941 -0.000867812 0.030118593 -0.006154114 0.009248977 -0.015253992 -0.003680251 -0.002439297 0.005759542 -0.000946683 -0.001626062 0.013373419 0.016157374 0.010837002 0.015323865 -0.010743942 -0.002614172 -0.004435402 -0.003149611 -0.003854201 0.005485928 -0.001606878 0.000360295 -0.029742694 -0.007612275 -0.023881135 0.007314556 0.001845435 0.005236001 -0.003387106 -0.014112749 -0.004871945 -0.010564333 0.004602216 -0.001406805 -0.003025594 -0.009749761 -0.003458306 -0.009837268 -0.000166316 -0.005648887 -0.003489749 -0.005856108 -0.003529233 0.000863335 0.001451758 0.006714657 0.002034972 0.007848931 0.001139798 -0.001156460 0.001675101 -0.007869254 0.006622791 0.011428636 0.001089411 0.000612486 0.002313330 -0.012617046 -0.002545644 -0.006507322 0.001572178 0.001100617 0.002451705 -0.006481899 0.003056040 0.007717908 0.000763590 -0.000806901 0.000054696 0.008068952 0.002021565 0.007541240 0.002413117 0.000578775 0.001218608 0.008057601 -0.000025161 0.012498402 0.002839699 -0.003093969 0.004415290 -0.011455717 -0.001739723 -0.007266355 -0.001497706 0.007433611 -0.001077174 -0.002129291 0.001368232 -0.000979381 0.006988389 -0.000489054 0.001491648 0.006485157 -0.004875013 0.006296079 0.001445142 0.000952241 0.000260906 -0.007239108 0.007246166 -0.002104770 0.001305380 -0.002434929 -0.006721062 -0.000186938 0.006436804 -0.000255596 0.002014210 -0.001394694 0.005480549 0.001414316 -0.001655296 -0.005573168 -0.002253718 -0.005533245 0.000005444 -0.003144874 0.039510003 0.009010993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1076.25652092842 -1076.25662726435 -0.000106335931 -1076.25661668047 0.000010583877 -1076.25662861740 -0.000011936924 -1076.25669801313 -0.000069395734 -1076.25669790477 0.000000108360 -1076.25669836131 -0.000000456541 -1076.25669838744 -0.000000026123 -1076.25669846699 -0.000000079549 -1076.25669846766 -0.000000000673 -1076.25669846783 -0.000000000171 -1076.25669846781 0.000000000020 -1076.25669847 12 1.070972939421e+03 -6.437716226999e+03 2.327892365059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799520 -18.799517 -18.762383 -18.757169 -18.752949 -10.027783 -10.025212 -9.952065 -9.950649 -9.944594 -9.942448 -9.937412 -9.936303 -9.923377 -9.922488 -9.922224 -9.922030 -9.898807 -9.897818 -9.895986 -9.894425 -9.886478 -9.886033 -1.004675 -0.999434 -0.934996 -0.925321 -0.921961 -0.798433 -0.728408 -0.728251 -0.714588 -0.703549 -0.691714 -0.662463 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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 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 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 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 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13240 0.85936 0.94433 0.92246 0.98708 1.17470 1.24508 0.19336 0.38679 0.42613 1.13241 0.85925 0.95156 0.90514 0.99671 1.21071 1.20451 0.19127 0.41218 0.40362 1.13240 0.85927 0.95020 0.90511 1.04998 1.15606 1.21138 0.21476 0.35142 0.43739 1.13253 0.85914 0.97458 0.87157 1.27799 1.05464 1.04208 0.43315 0.35511 0.24175 1.13254 0.85915 0.97571 0.86266 1.19715 1.14843 1.02808 0.37516 0.31308 0.35417 1.17428 0.81419 0.72584 0.61882 0.86471 0.88906 0.91126 0.06306 0.13286 0.17623 1.17430 0.81431 0.72357 0.60741 0.85786 0.89101 0.90251 0.07432 0.13871 0.16417 1.17443 0.81416 0.74512 0.60725 0.77339 0.92317 0.88099 0.02939 0.14594 0.15210 1.17428 0.81423 0.72556 0.61446 0.86357 0.91147 0.89257 0.06510 0.17001 0.14305 1.17429 0.81430 0.72288 0.61698 0.85382 0.91016 0.88927 0.06713 0.15653 0.14691 1.17443 0.81412 0.74750 0.63407 0.71527 0.97665 0.88574 0.01654 0.17666 0.11803 1.17440 0.81418 0.74581 0.60195 0.80823 0.84398 0.94228 0.03033 0.11636 0.15923 1.17426 0.81435 0.72440 0.69220 0.89485 0.89001 0.91534 0.18397 0.17471 0.22444 1.17439 0.81412 0.74675 0.63284 0.89170 0.79723 0.90793 0.07454 0.08888 0.14450 1.17434 0.81376 0.75450 0.48660 0.86672 0.92122 0.81640 -0.01814 -0.13737 0.13069 1.17433 0.81379 0.75324 0.47770 0.90209 0.88802 0.81920 -0.06230 -0.08909 0.15242 1.17426 0.81437 0.72490 0.68663 0.89637 0.90456 0.89934 0.18653 0.20637 0.19589 1.17459 0.81378 0.80053 0.27736 0.85148 0.75164 0.84700 0.07394 0.14817 0.08558 1.17459 0.81376 0.80185 0.27017 0.79687 0.89677 0.75706 0.07637 0.10446 0.15046 1.17439 0.81399 0.75512 0.55456 0.89948 0.92543 0.78419 0.11199 0.14782 0.17821 1.17440 0.81399 0.75526 0.56162 0.88493 0.93804 0.78440 0.11880 0.14983 0.19264 1.17443 0.81413 0.75779 0.52346 0.88530 0.92651 0.78854 0.03180 0.11653 0.20375 1.17442 0.81414 0.75726 0.52589 0.90828 0.90135 0.79336 0.16026 -0.02615 0.21239 0.51316 0.28040 0.51127 0.28480 0.51363 0.29402 0.51366 0.29245 0.51449 0.30571 0.51453 0.30006 0.51205 0.28366 0.51169 0.28369 0.51442 0.27890 0.51364 0.28764 0.51004 0.23576 0.51283 0.26854 0.51187 0.30424 0.51065 0.28678 0.51142 0.27361 0.51114 0.27080 0.51051 0.27843 0.50726 0.24185 0.50723 0.26230 0.51083 0.28232 0.51100 0.27107 0.51068 0.27646 0.51270 0.22694 0.51158 0.22029 0.51500 0.24915 0.51491 0.24773 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271701 -0.267358 -0.267966 -0.242543 -0.246138 -0.370321 -0.348171 -0.245945 -0.374304 -0.352272 -0.259022 -0.236729 -0.688531 -0.272877 0.191277 0.170582 -0.689221 0.175946 0.157640 -0.345189 -0.373922 -0.222246 -0.221201 0.206440 0.203931 0.192347 0.193898 0.179802 0.185416 0.204281 0.204615 0.206671 0.198723 0.254200 0.218623 0.183893 0.202572 0.214972 0.218060 0.211057 0.250895 0.230474 0.206847 0.217931 0.212861 0.260368 0.268132 0.235841 0.237365 0.00000 1.21295543e+00 -2.95131069e-01 -1.18881515e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0830 -0.7501 -3.0217 4.3816 -127.6825 -122.4609 -142.6007 12.2511 11.1110 -2.5527 3.2322 8.4538 -11.6860 12.2511 11.1110 -2.5527 -80.2144 23.2806 8.1311 -7.8807 -37.4710 -53.6711 -13.8052 5.1007 -1.9669 -10.3135 -8933.7680 -3409.2341 -754.4239 202.5940 276.1795 65.6555 18.4493 -6.6723 1.0823 -2157.1983 -1652.5910 -712.7391 -1.6372 64.3162 -4.1373 0 -1076.2566985 4.994E-9 5.663E-5 2.4030469,6.2851919,-8.6882388,9.1084261,8.2607232,-1.8978492 C01 [X(C18H26O5)] 1.2129554 -0.2951311 -1.1888151 @ -0.000003851 -0.000057033 -0.000006862 -0.000241095 0.000138545 0.000043059 0.000151236 -0.000020265 -0.000031862 -0.000066412 0.000031539 -0.000065961 0.000007780 0.000040966 0.000006723 -0.000025961 0.000025232 0.000012517 -0.000000838 0.000032518 -0.000016719 -0.000006150 0.000017381 0.000020957 0.000041552 -0.000001380 0.000009364 -0.000022191 0.000008478 0.000031813 0.000047571 0.000033960 0.000072430 0.000088749 0.000115380 -0.000005160 -0.000019768 -0.000017447 0.000004665 -0.000055839 0.000040609 0.000054046 -0.000139506 -0.000019906 -0.000093899 -0.000001202 0.000088761 -0.000054827 -0.000008390 0.000010337 -0.000024239 0.000337413 -0.000155712 0.000030885 -0.000186457 -0.000147740 0.000084554 0.000120953 0.000081028 0.000118614 0.000063971 0.000025450 0.000018123 -0.000066338 -0.000020175 -0.000033989 -0.000039024 -0.000023978 -0.000032321 0.000014625 -0.000019054 0.000006748 -0.000001654 -0.000015033 0.000006754 0.000006540 0.000001130 0.000006293 -0.000004812 -0.000007624 -0.000006390 0.000014900 0.000006943 0.000003209 0.000005313 -0.000016440 -0.000006240 -0.000021102 -0.000015582 -0.000004522 -0.000005013 -0.000013988 -0.000028853 0.000003000 -0.000000409 0.000005705 0.000009915 -0.000013334 -0.000003671 0.000010145 0.000006272 -0.000029735 0.000004664 -0.000018107 -0.000018005 0.000001400 -0.000012121 -0.000029815 -0.000035519 -0.000035644 -0.000012359 0.000008565 -0.000014670 -0.000008119 0.000018706 0.000000532 -0.000004910 0.000002012 -0.000004430 0.000008965 0.000022971 0.000001502 0.000000812 0.000010342 -0.000004811 0.000018815 0.000007071 -0.000000202 -0.000001012 0.000014104 -0.000017996 0.000010720 -0.000005968 -0.000012323 -0.000009670 -0.000030749 -0.000029194 -0.000024966 -0.000015290 0.000008604 -0.000016493 -0.000000311 -0.000004334 -0.000009977 -0.000010058 0.000003763 0.000004807 296.1895999999998 AuxInfo=1/0/N:13,17,7,10,6,9,22,23,20,21,8,11,12,14,15,16,18,19,4,5,1,2,3/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:49OOOO1O1CCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;;s9;s2s9;s1;s7;s3s12;;s15;s10;s2s4s15;s3s5s16;s15;s16;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000036426 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H26O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:13,17,7,10,6,9,22,23,20,21,8,11,12,14,15,16,18,19,4,5,1,2,3/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:49OOOO1O1CCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;;s9;s2s9;s1;s7;s3s12;;s15;s10;s2s4s15;s3s5s16;s15;s16;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25741.inp" -scrdir="/scratch/" chk=000036426-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036426 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000313 0.000054 0.024971 0.008669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.009644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1962.5942057339 282 656 282 87 87 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 0 296.1895999999998 AuxInfo=1/0/N:13,17,7,10,6,9,22,23,20,21,8,11,12,14,15,16,18,19,4,5,1,2,3/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:49OOOO1O1CCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;;s9;s2s9;s1;s7;s3s12;;s15;s10;s2s4s15;s3s5s16;s15;s16;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.287181 0.000000 2.987570 3.628125 0.000000 4.130494 2.330935 2.839306 0.000000 5.088921 5.353217 2.340229 3.919912 0.000000 2.428511 5.058693 5.204366 5.660624 7.439266 0.000000 3.825653 6.378096 6.620003 7.181850 8.858043 1.546476 0.000000 1.469765 5.194601 4.291284 5.462777 6.418778 1.530927 2.559516 0.000000 4.770666 2.431477 5.493236 4.235164 7.525906 4.277191 5.237402 5.106854 0.000000 5.263705 3.830275 6.575560 5.207246 8.641676 4.185639 4.900798 5.366466 1.547476 0.000000 4.040368 1.496896 4.341533 2.739538 6.225009 4.288609 5.577034 4.788520 1.528040 2.545158 0.000000 1.465310 4.984886 2.437328 4.459698 4.170493 3.758638 4.988057 2.431766 5.964295 6.629193 5.086997 0.000000 4.997752 6.776428 7.692611 7.771229 9.966213 2.569859 1.543962 3.935847 5.120378 4.388121 5.757042 6.303713 0.000000 2.431707 4.634693 1.484870 3.522069 2.801242 4.855807 6.244159 3.759752 6.118634 6.929649 4.949506 1.517837 7.421754 0.000000 5.097334 2.391913 2.864170 2.447722 3.668416 6.655597 8.047508 6.267577 4.810245 6.216440 3.770696 5.111989 8.745233 4.258169 0.000000 5.189884 3.628206 2.377220 3.064557 2.446954 7.115464 8.518160 6.429317 6.009086 7.364924 4.892788 4.797037 9.411889 3.752465 1.424234 0.000000 6.373699 4.999494 7.824495 6.651200 9.966685 4.877511 5.160307 6.192970 2.568485 1.543578 3.923890 7.756486 4.310227 8.219684 7.370841 8.555664 0.000000 4.251467 1.392642 2.777280 1.253967 4.120316 5.622313 7.071168 5.447238 3.719613 4.974749 2.440542 4.607007 7.654081 3.861184 1.501027 2.545392 6.271183 0.000000 4.362766 4.164778 1.394728 3.056765 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2.769091 5.999985 3.552486 6.437674 6.441940 7.442266 2.180562 5.127962 7.399722 6.993212 8.751730 8.368568 9.163768 2.635002 2.995361 4.862351 4.638481 5.332113 5.119073 3.098855 2.545898 0.000000 5.873802 4.134751 6.998467 5.213967 8.901451 4.995592 5.782733 6.138987 2.183427 1.108934 2.780266 7.207798 5.215250 7.333760 6.462222 7.652574 2.180617 5.146148 7.855022 6.777962 8.902756 8.163226 9.130156 4.261218 4.640357 6.631714 6.360945 6.953658 6.680743 2.534186 3.100909 1.775041 0.000000 3.039765 2.113749 3.835093 2.666814 5.844744 3.429408 4.837529 3.837407 2.203709 2.857523 1.105648 4.172252 5.196764 4.161380 4.045425 4.914788 4.283385 2.663635 4.816361 4.890912 6.278662 6.256781 6.852143 2.773809 3.259719 5.574665 5.301019 4.736368 4.377981 3.105536 2.526873 2.629601 3.199653 0.000000 4.782845 2.125225 4.908066 2.688529 6.522294 5.086047 6.379067 5.628986 2.200393 2.824540 1.106177 5.785441 6.436382 5.453569 4.112572 5.261260 4.266688 2.717235 5.514034 4.619917 6.526717 6.024951 6.851633 4.348293 4.792993 7.162545 6.866262 6.506537 6.147152 2.549008 3.102236 3.134922 2.603913 1.795717 0.000000 2.119876 6.023639 3.390122 5.319483 4.744816 4.098749 5.161171 2.706773 6.858640 7.361402 5.992944 1.114415 6.537428 2.151940 6.153481 5.748380 8.473523 5.614823 4.507622 7.468506 6.816253 8.307556 8.027546 4.620008 4.238914 5.054548 5.386887 2.482781 3.077822 7.808098 6.498042 6.617293 7.913842 5.001766 6.626142 0.000000 2.129363 5.184790 2.592712 5.004720 4.310064 4.090936 5.152770 2.685699 6.215848 7.015399 5.493791 1.111670 6.538651 2.167867 5.137929 4.742158 8.012423 4.893878 3.772286 6.311697 5.695027 7.042082 6.782004 4.253387 4.598382 5.349848 5.067681 3.038014 2.457237 7.043622 5.666537 6.465496 7.703670 4.698468 6.315392 1.804803 0.000000 5.151071 6.189653 7.575931 7.454947 9.889120 2.827603 2.198763 4.257045 4.324468 3.599228 5.187917 6.509240 1.106566 7.515629 8.275814 9.070016 3.320720 7.210696 8.875141 8.835338 10.288644 10.071422 10.747953 2.619393 3.152473 3.107337 2.554599 4.807724 4.483443 5.157675 3.869503 2.961072 4.511536 4.816756 5.889569 6.916231 6.686751 0.000000 5.944878 7.799650 8.670471 8.861134 10.947585 3.533860 2.202389 4.755191 6.078799 5.308313 6.814035 7.175285 1.105236 8.376534 9.754331 10.404388 4.988665 8.708971 10.033552 10.412787 11.619101 11.614093 12.181961 3.823576 3.826799 2.532293 2.519730 4.935595 4.957685 6.941099 5.589281 4.549788 6.131140 6.287227 7.501573 7.337739 7.332975 1.787278 0.000000 5.151744 6.934825 7.892151 7.701127 10.094740 2.843632 2.198118 4.261415 5.244128 4.288202 5.752363 6.506585 1.106287 7.517241 8.960020 9.646518 4.363640 7.744123 9.221394 9.714254 10.957757 11.007790 11.584141 3.192421 2.628187 2.537995 3.107188 4.463217 4.831457 6.197908 5.033548 3.339546 4.923768 5.149354 6.268674 6.670070 6.914522 1.785940 1.787040 0.000000 2.578164 4.539229 2.095478 3.050477 3.191572 4.849637 6.311642 3.995165 5.916363 6.583664 4.623415 2.173932 7.348909 1.104761 4.413211 4.104176 7.973198 3.719636 2.897121 5.818438 5.349178 6.750543 6.554725 4.949175 4.665026 6.507841 6.717401 4.287635 4.561763 6.710241 5.923898 6.063848 6.844487 3.792273 4.939068 2.610943 3.083315 7.453047 8.354605 7.285813 0.000000 3.392719 5.590822 2.118853 4.309172 2.413746 5.812602 7.128483 4.589774 7.200643 8.032441 6.006266 2.178932 8.378888 1.104959 4.843304 4.037425 9.323207 4.683361 2.570411 6.214174 4.949507 6.835078 6.299687 5.968319 5.879283 7.238132 7.317652 4.744485 4.824395 7.940529 7.006715 7.534561 8.417629 5.249165 6.462433 2.421990 2.605945 8.530819 9.295967 8.479008 1.807666 0.000000 6.142203 5.152764 7.720294 6.944042 9.953097 4.480103 4.563959 5.768770 2.831635 2.197951 4.244707 7.493367 3.763021 8.116422 7.441907 8.551405 1.106624 6.454222 8.788825 7.614686 9.671820 8.846820 9.808519 3.629881 4.730109 5.606648 4.705910 6.638919 5.891654 3.171869 2.613434 2.547860 3.107445 4.487228 4.824158 8.205909 7.621872 2.678274 4.351271 4.084457 8.006946 9.204810 0.000000 6.942476 5.947629 8.635597 7.404480 10.778513 5.228577 5.321923 6.660571 3.533041 2.201791 4.740781 8.375641 4.215368 8.893949 8.335914 9.497185 1.105209 7.155240 9.674618 8.556237 10.700712 9.870684 10.872569 4.573412 5.106303 6.207090 5.763654 7.401050 7.031834 3.824951 3.819775 2.524964 2.527673 4.980131 4.954515 8.993518 8.705589 3.334134 4.775609 4.083059 8.572885 9.996040 1.787520 0.000000 7.172371 5.149965 8.299137 6.958194 10.358713 5.858839 6.186144 7.092898 2.834835 2.198193 4.254379 8.498442 5.367318 8.849946 7.463511 8.739860 1.106114 6.471941 9.180713 7.420958 9.813655 8.656606 9.781626 4.946201 5.916042 7.202630 6.419247 8.007384 7.298539 2.624096 3.163292 3.107240 2.545936 4.846874 4.496858 9.290188 8.704996 4.337919 5.991815 5.461117 8.617987 9.946634 1.785257 1.787446 0.000000 6.553029 2.601052 4.889748 3.795453 5.803582 7.523888 8.763549 7.500048 4.462298 5.929824 3.937240 6.887050 9.157624 6.254679 2.167501 3.437941 6.809121 2.707498 4.722489 1.094004 3.916032 2.182311 3.442733 6.612050 7.758446 9.654117 8.758999 8.523743 7.446738 4.028445 4.624849 6.508720 6.099726 4.702063 4.158076 7.973908 6.852173 8.456990 10.116683 9.411850 6.328759 6.948633 6.960913 7.836546 6.582621 0.000000 6.820653 5.744979 3.874278 5.107907 2.694045 8.905206 10.239646 7.994581 8.106904 9.495356 7.049211 6.057172 11.271318 4.988979 3.439612 2.163871 10.633221 4.701826 2.661613 3.916717 1.094769 3.443450 2.186270 8.476155 9.208421 10.753092 10.139638 8.633449 7.803442 8.244135 7.945857 9.557859 9.810563 7.036613 7.413803 6.843841 5.797838 10.981391 12.214603 11.573003 5.535184 4.805919 10.554135 11.599200 10.788863 5.010583 0.000000 8.302007 4.938312 6.044810 5.683104 6.230628 9.553348 10.757631 9.266910 6.877048 8.382710 6.374381 8.273133 11.309857 7.515318 3.444447 3.926114 9.156521 4.688812 5.420266 2.175053 3.438014 1.095232 2.180555 8.693781 9.908453 11.611646 10.596398 10.243883 9.025789 6.415095 6.859259 8.939446 8.602065 7.014104 6.625946 9.336864 8.019520 10.630690 12.220114 11.671288 7.808119 7.922797 9.188750 10.218367 8.864145 2.513078 4.353178 0.000000 8.424692 6.135490 5.674180 6.175503 5.056329 10.149702 11.413680 9.491188 8.393933 9.902541 7.608540 7.956304 12.249511 7.033984 3.933021 3.443488 10.843537 5.424658 4.667864 3.441092 2.175635 2.181087 1.095056 9.488629 10.527353 12.106933 11.220768 10.308578 9.198509 8.201415 8.261417 10.233085 10.185181 7.942194 7.926625 8.890517 7.610804 11.750824 13.167671 12.624987 7.504868 7.089133 10.787088 11.890811 10.746243 4.350643 2.521454 2.515473 0.000000 C18H26O5 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 0 296.1895999999998 AuxInfo=1/0/N:13,17,7,10,6,9,22,23,20,21,8,11,12,14,15,16,18,19,4,5,1,2,3/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:49OOOO1O1CCCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;;s9;s2s9;s1;s7;s3s12;;s15;s10;s2s4s15;s3s5s16;s15;s16;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3284622 0.1412667 0.1080448 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= 18145 NPrTT= 91512 LenC2= 15269 LenP2D= 46155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.12D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 270 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1075.75430109452 -1075.90367387865 -0.149372784131 -1075.95299822466 -0.049324346012 -1075.33439127097 0.618606953690 -1076.21506293520 -0.880671664226 -1076.25212571252 -0.037062777321 -1076.25646423373 -0.004338521213 -1076.25654732838 -0.000083094650 -1076.25659911606 -0.000051787682 -1076.25660740176 -0.000008285695 -1076.25671248714 -0.000105085378 -1076.25671265187 -0.000000164735 -1076.25671278198 -0.000000130106 -1076.25671290255 -0.000000120570 -1076.25671292876 -0.000000026213 -1076.25671292978 -0.000000001020 -1076.25671292989 -0.000000000105 -1076.25671292993 -0.000000000046 -1076.25671293 18 1.070972852534e+03 -6.437716075464e+03 2.327892304266e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 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= 39903 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491471. 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= 39903 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= 1.70D-14 1.00D-09 XBig12= 3.34D+02 8.79D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.42D+02 2.12D+00. 147 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 4.79D-01 6.24D-02. 147 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.32D-04 7.61D-04. 76 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 2.81D-08 1.49D-05. 7 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 3.82D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.10D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 673 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.410 -5.640 220.928 -20.737 -17.863 154.873 400.855 -21.218 386.886 -42.699 -59.100 292.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5335.400S Fri May 5 02:26:37 2017 -18.79952 -18.79952 -18.76239 -18.75717 -18.75295 -10.02778 -10.02521 -9.95207 -9.95065 -9.94459 -9.94245 -9.93741 -9.93630 -9.92338 -9.92249 -9.92222 -9.92203 -9.89881 -9.89782 -9.89599 -9.89443 -9.88648 -9.88603 -1.00468 -0.99943 -0.93500 -0.92532 -0.92196 -0.79843 -0.72841 -0.72825 -0.71459 -0.70355 -0.69171 -0.66246 -0.64796 -0.60745 -0.59139 -0.56650 -0.56409 -0.55055 -0.52495 -0.52412 -0.51774 -0.50442 -0.47918 -0.45704 -0.44944 -0.43923 -0.43289 -0.42619 -0.42012 -0.41085 -0.40726 -0.39987 -0.39743 -0.39191 -0.38979 -0.38751 -0.37803 -0.36676 -0.36202 -0.36104 -0.35439 -0.35390 -0.34193 -0.33619 -0.32973 -0.32263 -0.31658 -0.31424 -0.30773 -0.30265 -0.29837 -0.29611 -0.29189 -0.28936 -0.28559 -0.28391 -0.27037 -0.25309 -0.24669 -0.24432 -0.24211 -0.22387 -0.21974 -0.20595 -0.08888 -0.06419 -0.02266 -0.00533 0.04327 0.05481 0.05794 0.06452 0.07224 0.08542 0.09023 0.09700 0.10125 0.10238 0.11202 0.11827 0.12730 0.12784 0.13400 0.13631 0.13677 0.14209 0.14678 0.15212 0.15494 0.15810 0.16255 0.16732 0.17203 0.17482 0.17723 0.18301 0.18566 0.18708 0.18938 0.19053 0.19640 0.20024 0.20313 0.20546 0.21093 0.21351 0.22175 0.22954 0.23231 0.23675 0.24157 0.24978 0.25532 0.26023 0.26276 0.26748 0.27563 0.27707 0.28051 0.28299 0.29077 0.29352 0.29829 0.30551 0.30955 0.30968 0.31575 0.32680 0.33175 0.33227 0.33293 0.34218 0.34752 0.35686 0.35770 0.36423 0.36777 0.37027 0.38014 0.38531 0.38994 0.39262 0.39685 0.40428 0.40482 0.41467 0.42221 0.43469 0.43863 0.44447 0.45365 0.46127 0.46547 0.47159 0.47410 0.48439 0.49457 0.49631 0.50173 0.50869 0.51805 0.52271 0.53499 0.55222 0.57190 0.59164 0.59999 0.61222 0.63823 0.64827 0.67019 0.68125 0.69774 0.71879 0.73162 0.73923 0.75036 0.78895 0.83472 0.83985 0.84929 0.85501 0.86822 0.87575 0.88323 0.88867 0.89333 0.91091 0.92075 0.93219 0.94798 0.95211 0.95501 0.95648 0.97615 0.97889 0.99420 0.99817 0.99949 1.01456 1.01874 1.02831 1.03666 1.04315 1.04670 1.07482 1.07856 1.09885 1.10734 1.11955 1.12783 1.13002 1.14699 1.16269 1.16326 1.17065 1.17872 1.18094 1.19466 1.20419 1.21831 1.22210 1.23239 1.26830 1.29188 1.29297 1.30610 1.31831 1.41417 1.42710 1.45943 1.65338 1.70820 1.75233 1.79204 1.81411 22.28058 22.47267 22.48149 22.49438 22.51104 22.55384 22.56671 22.57069 22.58631 22.58907 22.60110 22.63645 22.64368 22.66293 22.67115 22.67244 22.68876 22.77360 41.50365 41.52203 41.54122 41.54551 41.59027 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271704 -0.267338 -0.267966 -0.242526 -0.246150 -0.370331 -0.348154 -0.245967 -0.374331 -0.352267 -0.258990 -0.236729 -0.688548 -0.272878 0.191297 0.170536 -0.689235 0.175896 0.157673 -0.345182 -0.373931 -0.222240 -0.221207 0.206445 0.203939 0.192343 0.193895 0.179812 0.185425 0.204287 0.204620 0.206672 0.198726 0.254202 0.218616 0.183891 0.202574 0.214977 0.218062 0.211060 0.250894 0.230471 0.206850 0.217934 0.212866 0.260371 0.268138 0.235838 0.237366 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 O O O O O C C C C C C C C C C C C C C C C C C -0.271704 -0.267338 -0.267966 -0.242526 -0.246150 0.040053 0.038084 0.119270 0.034576 0.053131 0.213829 0.149736 -0.044449 0.208488 0.191297 0.170536 -0.051585 0.175896 0.157673 -0.084811 -0.105794 0.013598 0.016159 0.00000 -1.20767262e+00 3.11787391e-01 -1.18994396e+00 2.71410006e+02 -5.63997181e+00 2.20927617e+02 -2.07365430e+01 -1.78629542e+01 1.54873152e+02 -3.1175 -0.0009 -0.0004 0.0002 5.2834 6.9643 13.6152 22.3785 32.1524 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 13.4758 22.2876 32.0626 39.2687 43.3353 49.3804 62.2421 63.8773 77.9280 82.0298 97.5870 114.1014 118.4613 120.9275 130.5336 146.6399 158.7463 187.0828 207.3514 212.2015 234.3075 234.7866 245.9043 248.9238 259.2653 299.7447 326.4800 369.9616 387.8700 398.8487 412.1094 428.3046 430.1812 508.0555 529.9338 555.5899 642.0676 667.6899 680.0621 706.2551 739.4483 743.7067 763.8926 780.7241 786.0074 801.0764 808.8592 810.5906 831.1270 856.8668 894.1354 901.1422 902.6954 913.4502 933.1193 935.4447 972.4196 992.8822 1001.2330 1011.9028 1027.2817 1034.5496 1040.5773 1042.8215 1065.5153 1081.7338 1083.1981 1090.1253 1108.6505 1116.9835 1125.1201 1128.0000 1149.6620 1150.7103 1175.9787 1204.2567 1212.5025 1214.5864 1228.5949 1248.2622 1254.4398 1269.0328 1271.1070 1274.1357 1275.4034 1278.2720 1282.5220 1287.6496 1339.1440 1346.0518 1351.1231 1365.8408 1376.2847 1381.0325 1388.8998 1391.5828 1412.9682 1432.2094 1454.9168 1459.0782 1467.9022 1470.1147 1472.7832 1474.1903 1475.7073 1477.4289 1478.3406 1481.8959 1484.4565 1490.4769 1492.9992 1580.3150 1602.6762 1619.7015 1625.6683 2904.8698 2922.5482 2953.6694 2966.8180 2970.9791 2973.3325 2974.0709 2978.9073 2985.5010 2988.4296 3002.0464 3009.5525 3013.1731 3017.2375 3042.8215 3049.8897 3068.0013 3070.4482 3074.2781 3075.5820 3077.9315 3086.1332 3136.5981 3150.8334 3164.1791 3174.5390 4.0547 5.9124 1.8986 5.0341 3.4990 4.0449 4.6561 3.9274 3.2220 1.8548 3.1197 2.9841 2.0644 2.3121 4.4645 4.3130 3.5077 3.8790 5.9404 5.1787 3.6574 1.1093 2.8470 1.2669 3.5539 4.8918 4.7465 4.8336 4.6875 4.1238 3.5946 3.2881 3.3531 3.2587 4.0444 4.8325 6.3828 5.9929 6.9605 4.1532 1.0711 1.0738 3.7507 3.1889 1.8169 1.1476 1.8655 1.9542 3.3874 4.4189 2.7315 1.6272 1.7342 2.5973 1.1621 1.1540 1.4071 4.1089 1.3536 2.4755 4.0267 4.0394 2.8784 3.9742 3.0338 2.3105 2.2145 3.0237 2.8734 1.8828 2.6281 2.5328 1.4794 1.5134 1.0612 1.1607 1.3417 1.3339 3.1103 2.5654 1.1456 1.2887 1.2828 1.1753 1.2158 1.5007 1.0955 1.0862 1.2969 1.4526 1.4652 1.4821 1.5582 8.8674 1.2181 1.2243 1.5308 2.2616 1.0918 1.0879 1.0746 1.0747 1.0977 1.0901 2.1776 1.0544 1.0676 1.0692 1.0664 1.0894 1.0910 7.2186 6.8519 10.6939 11.3842 1.0553 1.0586 1.1048 1.0585 1.0566 1.0370 1.0388 1.1001 1.0587 1.0596 1.0571 1.1004 1.0997 1.0586 1.1032 1.1039 1.1021 1.1013 1.0995 1.1002 1.1059 1.1072 1.0860 1.0905 1.0951 1.1000 0.0004 0.0017 0.0011 0.0046 0.0039 0.0058 0.0106 0.0094 0.0115 0.0074 0.0175 0.0229 0.0171 0.0199 0.0448 0.0546 0.0521 0.0800 0.1505 0.1374 0.1183 0.0360 0.1014 0.0463 0.1407 0.2590 0.2981 0.3898 0.4155 0.3865 0.3597 0.3554 0.3656 0.4956 0.6692 0.8789 1.5503 1.5741 1.8967 1.2205 0.3451 0.3499 1.2895 1.1452 0.6613 0.4339 0.7191 0.7565 1.3786 1.9116 1.2867 0.7785 0.8326 1.2769 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