Gaussian 09 GINC-KIMIK2030 CBGUSER 000041828 EM64L-G09RevD.01 8-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 289.6290999999998 0 1 AuxInfo=1/0/N:18,19,9,14,15,21,17,7,10,8,13,16,20,12,11,6,1,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,12.3,13.3,14.3,15.3/rA:45ClOOONCCCCCC3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s4s7;s6;s5;s2;s3s11;s4s10;s5;s5;s11;s12;s14;s15;s1s16;s17s20;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17792.inp" -scrdir="/scratch/" chk=000041828.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 000041828 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 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 20 6 11 6 12 8 13 10 14 15 7 9 8 22 23 24 25 26 27 28 13 29 30 12 16 17 31 32 18 33 34 19 35 36 20 37 21 38 39 40 41 42 43 44 21 45 1.7225 1.4491 1.3619 1.449 1.362 1.4209 1.4214 1.4553 1.4648 1.465 1.5281 1.5283 1.5172 1.0975 1.0975 1.0955 1.0956 1.0961 1.0949 1.095 1.5203 1.0984 1.0956 1.3761 1.3795 1.3795 1.0969 1.0927 1.5192 1.0974 1.0949 1.5192 1.0971 1.0929 1.3968 1.0849 1.3969 1.084 1.0961 1.0955 1.0944 1.0961 1.0954 1.0943 1.4061 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 10 10 14 2 2 2 3 3 7 6 6 6 8 8 22 4 4 4 7 7 24 6 6 6 26 26 27 5 5 5 13 13 29 2 2 12 3 3 11 4 4 4 10 10 31 5 5 5 18 18 33 5 5 5 19 19 35 11 11 20 12 12 21 14 14 14 39 39 40 15 15 15 42 42 43 1 1 16 17 17 20 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 11 12 13 14 15 15 3 7 9 7 9 9 8 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 12 16 16 11 17 17 10 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 20 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 16 21 21 20 45 45 101.4021 101.4054 111.5508 110.7211 110.7183 110.1745 112.5584 108.4027 108.3789 108.4157 108.3873 110.7125 111.4863 110.5224 110.5661 108.5368 108.8449 106.7389 108.5067 108.6801 108.8041 110.8947 110.8349 109.0673 110.4464 111.3241 111.2943 107.1464 107.1495 109.306 110.6801 112.0144 112.0257 109.7651 105.8195 106.2645 112.3199 125.9213 121.7587 112.3141 125.9184 121.7675 108.7425 109.6306 106.2123 110.5754 112.3215 109.2434 111.1824 111.9104 110.6092 109.5792 105.6634 107.6493 111.1838 112.0814 111.3846 109.9861 104.0989 107.7629 117.632 120.7366 121.6314 117.6297 121.5153 120.855 109.4598 111.8637 112.532 107.2093 106.3724 109.122 109.5848 111.7994 112.4952 107.2693 106.425 108.9968 119.7401 119.6517 120.6083 120.6039 118.9777 120.4184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 11 11 11 6 6 12 12 12 6 6 13 13 13 8 8 8 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 7 7 7 6 6 6 22 22 22 23 23 23 5 5 5 29 29 29 30 30 30 2 2 16 16 2 2 12 12 3 3 11 11 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 11 11 37 37 12 12 38 38 1 1 16 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 6 6 6 11 11 6 6 6 12 12 8 8 8 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 7 9 12 16 2 7 9 11 17 7 24 25 10 31 32 13 29 30 13 29 30 18 33 34 18 33 34 19 35 36 19 35 36 8 22 23 8 22 23 8 22 23 26 27 28 26 27 28 26 27 28 4 24 25 4 24 25 4 24 25 4 31 32 4 31 32 4 31 32 3 17 3 17 20 37 20 37 21 38 21 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 1 21 1 21 20 45 20 45 17 45 17 45 -0.072 119.8438 -119.9365 0.0347 179.9827 0.0801 -119.8282 119.9398 -0.0566 179.9895 -179.9947 59.3292 -59.3178 -179.9968 -58.9961 58.9163 -178.2324 58.9136 -60.3908 59.267 -63.587 177.1086 57.1844 -65.7198 174.2542 -179.9986 57.0972 -62.9288 -177.183 59.2578 -61.5678 59.9985 -63.5608 175.6136 -59.3132 61.4946 179.4583 63.1597 -176.0325 -58.0688 -178.0677 -57.2599 60.7038 61.332 -57.569 -179.7822 -61.1093 179.9897 57.7764 -179.8991 61.1999 -61.0134 -179.267 -59.9719 61.3216 58.7706 178.0657 -60.6408 -57.0413 62.2538 -176.4528 179.2554 58.837 -63.485 -56.5935 -177.012 60.6661 57.6826 -62.7359 174.9422 0.015 179.9711 -179.9354 0.0207 -179.9562 0.0464 -0.0128 179.9898 179.9337 -0.0478 -0.0161 -179.9977 166.4588 47.7809 -75.4907 -69.3063 172.0158 48.7442 46.4114 -72.2665 164.4619 166.8967 48.1029 -74.9277 -68.3563 172.8499 49.8193 46.8614 -71.9325 165.037 -179.9995 0.0017 -0.0022 179.9991 0.005 -179.9933 179.9867 -0.0116 -179.9968 0.0015 0.002 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 270 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 45 45 45 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= 15931 NPrTT= 79118 LenC2= 12968 LenP2D= 39683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.02D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00250 0.00393 0.00395 0.00441 0.00517 0.00578 0.00731 0.00908 0.01007 0.01125 0.01345 0.02055 0.02086 0.02088 0.02181 0.02234 0.02247 0.02253 0.02335 0.02344 0.02526 0.03542 0.04441 0.04590 0.04605 0.04854 0.04917 0.05518 0.05540 0.05592 0.05621 0.05639 0.05677 0.05696 0.05704 0.05720 0.05748 0.05766 0.05913 0.05936 0.08614 0.08675 0.09249 0.09458 0.09563 0.09651 0.11030 0.11360 0.12345 0.12636 0.12931 0.13056 0.13481 0.13570 0.14846 0.15794 0.15913 0.15975 0.15999 0.16000 0.16001 0.16003 0.16018 0.16049 0.16068 0.16167 0.16379 0.19476 0.20335 0.20496 0.21234 0.22058 0.22261 0.22655 0.23003 0.23955 0.24515 0.24920 0.24970 0.25380 0.26812 0.27189 0.28805 0.29668 0.30472 0.30738 0.30933 0.31201 0.31648 0.33900 0.33956 0.33966 0.33990 0.34013 0.34086 0.34114 0.34123 0.34181 0.34191 0.34199 0.34230 0.34249 0.34263 0.34289 0.34308 0.34379 0.34502 0.34526 0.34650 0.35049 0.35192 0.35448 0.35564 0.35796 0.37343 0.39628 0.40331 0.40830 0.41998 0.42321 0.42910 0.43256 0.45567 0.47975 0.48700 0.49245 0.49408 0.58134 RFO step: Lambda=-7.11339191D-08. 1 2 3 0.00155391 0.00000214 0.00000000 0.00000087 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.45069 2.87185 2.66098 2.86553 2.66638 2.77075 2.77720 2.80641 2.80884 2.81223 2.88348 2.88262 2.89658 2.08863 2.08885 2.09861 2.09889 2.08430 2.08466 2.08481 2.90104 2.10790 2.08651 2.67335 2.64157 2.63991 2.09892 2.10313 2.91134 2.11645 2.08875 2.91140 2.11668 2.09056 2.67951 2.06292 2.69087 2.06478 2.09046 2.08611 2.08895 2.09048 2.08613 2.08829 2.66057 2.06530 1.85166 1.85254 1.95875 1.98097 1.96487 1.97788 1.83147 1.90706 1.89427 1.90865 1.89738 2.01599 1.98903 1.89441 1.89326 1.90653 1.90358 1.87366 1.85172 1.92679 1.92547 1.93089 1.93230 1.89676 1.92451 1.92089 1.92005 1.89804 1.89788 1.90203 1.93235 1.96359 1.91324 1.90080 1.88966 1.86154 1.93211 2.21855 2.13223 1.92939 2.22891 2.12451 1.87364 1.93151 1.91908 1.91959 1.93566 1.88484 1.96822 1.94526 1.87974 1.91609 1.89332 1.85672 1.97341 1.94313 1.87862 1.91621 1.89348 1.85404 2.01828 2.13240 2.13250 2.04925 2.12062 2.11331 1.92921 1.92034 1.95183 1.89919 1.87804 1.88363 1.92782 1.92123 1.95436 1.89896 1.87702 1.88276 2.05823 2.07285 2.15210 2.08998 2.09617 2.09703 0.20962 2.25464 -1.81635 -0.13447 3.03278 -0.21083 -2.25476 1.81299 0.13804 -3.03305 -3.14042 1.05002 -1.04672 -3.12456 -1.02953 1.05130 -2.50148 1.65030 -0.41787 1.50543 -0.62597 -2.69414 1.29693 -0.86751 -2.89785 -2.71650 1.40225 -0.62809 -2.67754 1.43877 -0.58651 1.32781 -0.83907 -2.86435 -0.99802 1.13060 -3.12202 0.99763 3.12625 -1.12637 -3.13910 -1.01048 1.02009 0.99457 -1.09936 3.08777 -0.98835 -3.08228 1.10485 -3.14076 1.04850 -1.04756 -3.12821 -1.03814 1.06573 1.03305 3.12312 -1.05620 -1.00993 1.08014 -3.09918 -3.06147 1.11912 -0.96465 -0.89374 -2.99634 1.20308 1.12397 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-0.00059 -0.00054 -0.00057 -0.00057 -0.00058 -0.00061 -0.00061 -0.00047 -0.00063 -0.00056 -0.00039 -0.00055 -0.00047 -0.00034 -0.00050 -0.00042 -0.00069 -0.00051 -0.00066 -0.00045 -0.00027 -0.00042 -0.00052 -0.00034 -0.00049 0.00001 -0.00008 0.00004 -0.00006 0.00007 0.00002 0.00004 -0.00001 -0.00009 -0.00007 0.00002 0.00005 0.00215 0.00211 0.00210 0.00231 0.00227 0.00226 0.00230 0.00226 0.00225 0.00034 0.00031 0.00047 0.00020 0.00016 0.00032 -0.00002 -0.00006 0.00010 0.00003 0.00001 0.00007 0.00006 0.00003 0.00003 0.00000 0.00000 -0.00006 -0.00007 -0.00004 -0.00005 3.45076 2.87190 2.66095 2.86564 2.66631 2.77080 2.77731 2.80635 2.80895 2.81208 2.88348 2.88253 2.89656 2.08864 2.08884 2.09856 2.09888 2.08430 2.08466 2.08479 2.90105 2.10792 2.08651 2.67327 2.64157 2.63990 2.09888 2.10308 2.91127 2.11642 2.08875 2.91147 2.11670 2.09056 2.67946 2.06291 2.69084 2.06478 2.09045 2.08610 2.08893 2.09049 2.08613 2.08831 2.66056 2.06528 1.85166 1.85253 1.95861 1.98092 1.96500 1.97748 1.83151 1.90699 1.89428 1.90871 1.89726 2.01608 1.98899 1.89441 1.89334 1.90644 1.90366 1.87361 1.85173 1.92664 1.92554 1.93093 1.93229 1.89681 1.92456 1.92093 1.92001 1.89802 1.89786 1.90203 1.93240 1.96364 1.91321 1.90102 1.88941 1.86149 1.93216 2.21853 2.13220 1.92945 2.22883 2.12453 1.87362 1.93148 1.91894 1.91936 1.93603 1.88489 1.96836 1.94530 1.87956 1.91610 1.89331 1.85671 1.97333 1.94308 1.87899 1.91618 1.89342 1.85390 2.01829 2.13239 2.13251 2.04928 2.12060 2.11330 1.92912 1.92061 1.95177 1.89913 1.87808 1.88353 1.92797 1.92111 1.95442 1.89898 1.87701 1.88266 2.05821 2.07284 2.15213 2.08993 2.09616 2.09709 0.20909 2.25416 -1.81675 -0.13414 3.03309 -0.21029 -2.25419 1.81350 0.13769 -3.03330 -3.13800 1.05247 -1.04427 -3.12334 -1.02861 1.05216 -2.50369 1.64775 -0.42038 1.50372 -0.62803 -2.69616 1.29711 -0.86748 -2.89772 -2.71655 1.40205 -0.62819 -2.67697 1.43947 -0.58583 1.32870 -0.83805 -2.86335 -0.99882 1.12966 -3.12296 0.99686 3.12535 -1.12728 -3.13993 -1.01144 1.01912 0.99401 -1.09995 3.08718 -0.98889 -3.08285 1.10428 -3.14134 1.04789 -1.04817 -3.12869 -1.03878 1.06517 1.03266 3.12257 -1.05667 -1.01027 1.07964 -3.09960 -3.06216 1.11861 -0.96530 -0.89419 -2.99661 1.20266 1.12344 -0.97898 -3.06289 -0.00209 -3.11634 3.11536 0.00111 3.11497 -0.02505 0.00170 -3.13832 -3.11249 0.02699 -0.00326 3.13622 3.12031 1.02227 -1.07087 -0.98229 -3.08033 1.10972 1.03991 -1.05813 3.13192 3.10861 1.01117 -1.08295 -0.99319 -3.09062 1.09844 1.02577 -1.07167 3.11740 3.13729 -0.00235 -0.00587 3.13767 0.00260 -3.13831 -3.13689 0.00538 -3.13941 0.00150 0.00021 3.14112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.008746 0.001554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.822386e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 20 6 11 6 12 8 13 10 14 15 7 9 8 22 23 24 25 26 27 28 13 29 30 12 16 17 31 32 18 33 34 19 35 36 20 37 21 38 39 40 41 42 43 44 21 45 1.826 1.5197 1.4081 1.5164 1.411 1.4662 1.4696 1.4851 1.4864 1.4882 1.5259 1.5254 1.5328 1.1053 1.1054 1.1105 1.1107 1.103 1.1032 1.1032 1.5352 1.1155 1.1041 1.4147 1.3979 1.397 1.1107 1.1129 1.5406 1.12 1.1053 1.5406 1.1201 1.1063 1.4179 1.0917 1.4239 1.0926 1.1062 1.1039 1.1054 1.1062 1.1039 1.1051 1.4079 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 10 10 14 2 2 2 3 3 7 6 6 6 8 8 22 4 4 4 7 7 24 6 6 6 26 26 27 5 5 5 13 13 29 2 2 12 3 3 11 4 4 4 10 10 31 5 5 5 18 18 33 5 5 5 19 19 35 11 11 20 12 12 21 14 14 14 39 39 40 15 15 15 42 42 43 1 1 16 17 17 20 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 11 12 13 14 15 15 3 7 9 7 9 9 8 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 12 16 16 11 17 17 10 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 20 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 16 21 21 20 45 45 106.0924 106.1429 112.2279 113.5011 112.5786 113.3241 104.9354 109.2666 108.5338 109.3577 108.712 115.5078 113.9629 108.5416 108.4757 109.2359 109.067 107.3526 106.0955 110.3972 110.3211 110.632 110.7129 108.6765 110.2662 110.059 110.0109 108.7498 108.7406 108.9785 110.7154 112.5055 109.6206 108.9081 108.2697 106.6581 110.7016 127.1138 122.168 110.5458 127.7071 121.7253 107.3516 110.6672 109.9553 109.9846 110.9049 107.9932 112.771 111.4553 107.7009 109.7837 108.4791 106.3824 113.0682 111.3332 107.6368 109.7905 108.4887 106.2289 115.639 122.1774 122.1835 117.4136 121.5025 121.0838 110.5358 110.0276 111.8318 108.8155 107.6036 107.9238 110.4558 110.0785 111.9767 108.8026 107.5454 107.874 117.928 118.7654 123.3065 119.7472 120.1015 120.1512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 11 11 11 6 6 12 12 12 6 6 13 13 13 8 8 8 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 7 7 7 6 6 6 22 22 22 23 23 23 5 5 5 29 29 29 30 30 30 2 2 16 16 2 2 12 12 3 3 11 11 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 11 11 37 37 12 12 38 38 1 1 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 6 6 6 11 11 6 6 6 12 12 8 8 8 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 7 9 12 16 2 7 9 11 17 7 24 25 10 31 32 13 29 30 13 29 30 18 33 34 18 33 34 19 35 36 19 35 36 8 22 23 8 22 23 8 22 23 26 27 28 26 27 28 26 27 28 4 24 25 4 24 25 4 24 25 4 31 32 4 31 32 4 31 32 3 17 3 17 20 37 20 37 21 38 21 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 1 21 1 21 20 45 20 45 17 45 17 12.0104 129.1811 -104.069 -7.7044 173.7657 -12.0796 -129.1881 103.8768 7.9092 -173.7811 -179.9331 60.1616 -59.9724 -179.0243 -58.9877 60.2348 -143.3245 94.5554 -23.9422 86.2548 -35.8653 -154.3629 74.3087 -49.7045 -166.0344 -155.6437 80.3431 -35.9869 -153.4116 82.4353 -33.6048 76.0778 -48.0753 -164.1154 -57.1823 64.7788 -178.8784 57.1598 179.1208 -64.5364 -179.8571 -57.8961 58.4467 56.9847 -62.9888 176.9162 -56.6281 -176.6015 63.3034 -179.9521 60.0744 -60.0207 -179.2333 -59.4812 61.0616 59.1893 178.9413 -60.5158 -57.8647 61.8874 -177.5697 -175.4091 64.1208 -55.2701 -51.2073 -171.6775 68.9317 64.3985 -56.0716 -175.4625 -0.1206 -178.5485 178.4945 0.0667 178.4704 -1.4368 0.095 -179.8123 -178.3273 1.5502 -0.1882 179.6893 178.6572 58.4505 -61.4767 -56.4134 -176.6202 63.4527 59.4509 -60.7559 179.317 178.0905 57.9181 -62.0753 -56.9166 -177.089 62.9176 58.7735 -61.3989 178.6076 179.7522 -0.135 -0.3406 179.7722 0.1473 -179.814 -179.7307 0.308 -179.8717 0.0897 0.0146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.6290999999998 AuxInfo=1/0/N:18,19,9,14,15,21,17,7,10,8,13,16,20,12,11,6,1,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,12.3,13.3,14.3,15.3/rA:45ClOOONCCCCCC3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s4s7;s6;s5;s2;s3s11;s4s10;s5;s5;s11;s12;s14;s15;s1s16;s17s20;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.143870 0.000000 5.827244 2.410469 0.000000 7.886697 4.186526 4.202674 0.000000 9.803794 7.486850 7.509888 3.679077 0.000000 6.136714 1.449065 1.448995 3.749599 7.307841 0.000000 7.092649 2.415145 2.415285 2.385296 6.052039 1.528089 0.000000 6.642678 2.891452 2.930896 1.420912 4.796042 2.517045 1.517246 0.000000 7.093056 2.414975 2.415045 4.899676 8.562078 1.528320 2.514516 3.867584 0.000000 9.417867 6.434144 6.451728 2.391735 1.455332 6.128633 4.771208 3.679462 7.282813 0.000000 3.967960 1.361916 2.274180 4.735756 7.737419 2.175983 3.264106 3.331564 3.264854 6.852874 0.000000 4.474880 2.274223 1.361958 4.743805 7.749996 2.176011 3.264143 3.351077 3.265007 6.862166 1.376130 0.000000 7.939740 5.086136 5.119566 1.421374 2.447885 4.865603 3.674336 2.350113 6.160714 1.520329 5.383009 5.400924 0.000000 11.261135 8.774443 8.776245 4.793907 1.464837 8.524170 7.171724 6.050134 9.681272 2.402562 9.117099 9.117936 3.754819 0.000000 9.258567 7.417375 7.820439 4.163628 1.465025 7.523440 6.402117 5.056322 8.844604 2.402676 7.614779 7.841467 2.865566 2.402560 0.000000 2.702811 2.441779 3.574915 5.676427 8.279782 3.532678 4.520757 4.339535 4.521248 7.571908 1.379501 2.407312 6.082960 9.701780 7.935965 0.000000 4.012872 3.574952 2.441747 5.689885 8.303512 3.532642 4.520611 4.370006 4.521509 7.588794 2.407378 1.379460 6.115131 9.702983 8.377016 2.828470 0.000000 12.008416 9.195126 8.865932 5.033506 2.462135 8.707906 7.301775 6.349220 9.754164 2.857275 9.570726 9.391582 4.249202 1.519241 3.760242 10.317489 9.972978 0.000000 9.921215 8.709796 9.056265 5.605903 2.462239 8.872724 7.824748 6.418900 10.246282 3.755811 8.765408 8.963443 4.240896 2.880200 1.519156 8.942343 9.336716 4.276973 0.000000 1.722471 3.669591 4.105480 6.490335 8.800327 4.494802 5.499899 5.165115 5.500460 8.238996 2.375208 2.752489 6.724213 10.256643 8.460827 1.396848 2.434807 10.856364 9.309697 0.000000 2.709313 4.105554 3.669603 6.496216 8.811443 4.494833 5.499878 5.177899 5.500615 8.246731 2.752603 2.375183 6.738719 10.257218 8.669623 2.434821 1.396893 10.695133 9.500210 1.406086 0.000000 7.617201 2.686354 3.374292 2.610337 6.186657 2.171536 1.097538 2.136687 2.744062 4.848238 3.825647 4.125017 3.941294 7.205049 6.455765 4.974764 5.444122 7.399932 7.936055 6.116792 6.312419 0.000000 7.936627 3.375458 2.659871 2.601300 6.173920 2.172022 1.097452 2.140589 2.772127 4.837376 4.108924 3.797048 3.936885 7.179034 6.758337 5.426984 4.937834 7.078106 8.175634 6.285797 6.082053 1.761479 0.000000 6.345678 3.277801 2.606407 2.053340 4.926725 2.775269 2.165121 1.095494 4.198170 3.980787 3.302219 2.940825 2.585912 6.237034 5.272816 4.281485 3.700173 6.452462 6.499374 4.831185 4.586287 3.058200 2.501016 0.000000 5.964231 2.570688 3.354725 2.054968 4.935134 2.785158 2.164445 1.095592 4.183729 3.982881 2.963515 3.381402 2.587748 6.256303 4.869718 3.711671 4.384491 6.795235 6.189553 4.635001 4.918476 2.485022 3.060082 1.784544 0.000000 6.726285 2.683046 2.681365 5.834699 9.452619 2.169701 3.470515 4.678030 1.096103 8.226418 3.231906 3.231277 7.019396 10.628425 9.666070 4.331123 4.330302 10.737987 11.024022 5.202067 5.201776 3.755506 3.775365 4.879584 4.872164 0.000000 7.578389 2.665972 3.378925 5.059744 8.702860 2.179817 2.786459 4.183510 1.094906 7.382720 3.801033 4.112073 6.364567 9.756433 8.919923 4.940746 5.428632 9.884909 10.365470 6.083726 6.287072 2.563851 3.151671 4.750261 4.378278 1.762921 0.000000 7.938332 3.378787 2.667303 5.067531 8.715535 2.179546 2.784580 4.202352 1.095040 7.391834 4.112839 3.802697 6.382584 9.755329 9.169779 5.429428 4.942977 9.656939 10.581646 6.288465 6.085811 3.106214 2.591965 4.430395 4.754234 1.763064 1.786258 0.000000 9.809893 6.501327 6.820633 2.619835 2.126714 6.269450 4.850246 3.956865 7.301674 1.098415 7.104636 7.273412 2.155772 2.676425 2.713505 7.828940 8.140883 3.220955 4.130525 8.644479 8.786570 4.676109 4.976855 4.513025 4.160014 8.286456 7.237809 7.449943 0.000000 9.973025 6.744333 6.426372 2.566076 2.124711 6.204406 4.795530 3.895122 7.254835 1.095646 7.182251 7.013710 2.102386 2.686919 3.372710 8.041514 7.729311 2.508036 4.579807 8.678991 8.536834 4.952450 4.610375 4.085477 4.459653 8.232435 7.414922 7.200142 1.755299 0.000000 7.683499 5.313708 4.942941 2.066651 2.704926 5.006142 3.991517 2.598433 6.376401 2.164883 5.361227 5.154615 1.096891 4.059115 3.234778 6.035178 5.652711 4.415661 4.361875 6.463755 6.289518 4.513313 4.152905 2.347911 2.946401 7.156674 6.753533 6.540047 3.070705 2.456385 0.000000 7.353972 4.855595 5.325438 2.020296 2.765107 4.954520 3.931943 2.543804 6.307098 2.183424 5.114650 5.374840 1.092712 4.128316 2.584901 5.609880 6.089001 4.929963 3.948461 6.291536 6.509226 4.085682 4.455795 2.907406 2.292096 7.093407 6.436038 6.704274 2.527412 3.040842 1.785289 0.000000 11.636704 8.927567 9.167442 5.027100 2.133037 8.746736 7.351583 6.330484 9.828356 2.731000 9.399780 9.530537 4.136611 1.097432 2.658774 9.977468 10.228842 2.151715 3.234189 10.649955 10.767860 7.219491 7.412530 6.690497 6.460134 10.803924 9.780811 9.941445 2.543393 3.131914 4.677880 4.376779 0.000000 11.682990 9.595814 9.576357 5.721552 2.115071 9.402343 8.105901 6.898122 10.620328 3.357505 9.837652 9.826658 4.556293 1.094865 2.684553 10.327405 10.305449 2.098806 2.533043 10.785587 10.775146 8.188341 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7.845348 4.544523 2.823815 7.933035 6.636452 5.659756 9.049037 2.910295 9.107986 8.683501 3.744306 2.205021 4.274001 10.097974 9.302578 1.105425 5.018540 10.621924 10.282571 7.017045 6.297329 5.482558 6.289377 9.949271 9.376510 8.846813 3.779521 2.183148 3.419471 4.599582 2.574783 3.098820 4.675357 4.887465 10.588628 9.215658 1.784755 1.786537 0.000000 11.578994 9.253728 9.930434 6.304263 3.476707 9.543524 8.433547 7.127776 10.871661 4.609656 9.740414 10.126527 5.045112 4.153606 2.188290 10.081217 10.831086 5.377662 1.106232 10.784977 11.147534 8.344552 8.898737 7.447918 6.752102 11.640746 10.839676 11.277781 4.730967 5.527191 5.419629 4.431802 4.713423 3.645260 2.512462 2.497436 10.000998 11.289530 6.042296 5.259459 6.079087 0.000000 10.557756 8.469203 8.816651 5.509460 2.775857 8.671441 7.637946 6.196272 10.092468 3.958562 8.777597 8.978422 4.092856 3.602943 2.181752 9.152099 9.541402 4.426191 1.103934 9.696410 9.891280 7.777294 8.054678 6.280663 5.903139 10.810844 10.234374 10.451533 4.479832 4.789850 4.142341 3.566027 4.492415 3.285415 3.106995 2.507843 9.236904 9.900604 5.235940 4.023242 5.067564 1.797117 0.000000 12.292857 9.823526 10.084534 6.359825 2.836997 9.870926 8.671801 7.328423 11.215277 4.278185 10.265431 10.415340 4.983156 2.947451 2.206596 10.752670 11.043356 3.987221 1.105075 11.356180 11.506118 8.726627 8.941472 7.473931 7.195995 12.029841 11.297860 11.468247 4.672118 4.926611 5.118726 4.716798 3.670273 2.164734 2.573421 3.100608 10.841238 11.338285 4.494818 3.833742 4.873440 1.783815 1.785697 0.000000 2.910406 5.283886 4.687205 8.029123 10.535396 5.730974 6.833068 6.638076 6.449662 9.883963 3.889804 3.408303 8.368939 11.696626 11.022540 3.466991 2.187026 11.436282 11.351936 2.173109 1.092907 7.643110 7.346828 6.010990 6.396454 5.903693 7.288727 6.980910 10.399980 10.136974 7.911276 8.218507 12.376817 12.340064 11.993564 10.346702 4.369414 2.536219 12.436189 10.929478 10.917957 11.833166 10.501217 12.137079 0.000000 0.4010373 0.0890070 0.0798882 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= 250 250 250 250 250 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 79118 LenC2= 12577 LenP2D= 38296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.96D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 245 245 245 245 245 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1362.80435246453 -1362.93287703602 -0.128524571489 -1363.20758646659 -0.274709430576 -1363.20975121703 -0.002164750432 -1363.23441915794 -0.024667940917 -1363.23560973673 -0.001190578787 -1363.23564426446 -0.000034527728 -1363.23565407305 -0.000009808597 -1363.23567466717 -0.000020594118 -1363.23567472708 -0.000000059912 -1363.23567493093 -0.000000203844 -1363.23567512489 -0.000000193963 -1363.23567513882 -0.000000013933 -1363.23567513941 -0.000000000588 -1363.23567513952 -0.000000000110 -1363.23567513953 -0.000000000006 -1363.23567514 16 1.359335790535e+03 -6.800431372787e+03 2.277234061244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30702722e-01 -3.93070506e-01 5.21427529e-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 17 8 8 8 7 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 -0.016235730 0.039857568 0.013389384 0.001435676 -0.002279864 0.014641676 0.003080471 -0.010639920 -0.010656030 0.011147681 -0.034576710 0.003291084 0.000535646 0.004531749 -0.002571454 0.036312950 -0.088320039 0.020894370 0.006617335 0.001949638 0.000471802 -0.007656455 0.000792275 -0.001100047 -0.007536198 0.000438613 -0.000085818 -0.014912051 -0.005630384 -0.006598572 -0.015751216 0.037040187 0.012044171 -0.014392232 0.023875655 -0.030842548 0.003831363 0.004930945 0.003137181 0.004930682 -0.001876928 -0.018589570 0.000161284 0.018279949 -0.010452434 -0.000926713 0.005727899 0.015505462 -0.000983892 -0.000359271 -0.010155812 0.009388052 -0.009572234 -0.001862946 0.007089406 0.010139760 0.007003243 0.010023084 -0.027010052 -0.019400762 -0.006133732 0.013369511 -0.002855490 -0.001596972 -0.001337967 0.005077775 -0.001591875 -0.002916218 -0.004288856 -0.006234678 0.005128136 -0.009285194 -0.005923288 0.008361829 0.006574387 -0.005940607 0.002608696 -0.000746686 0.003439986 -0.000778597 0.004291231 0.003502751 -0.002621901 -0.003330165 0.000340459 -0.005299539 0.013716020 0.003634495 -0.001351899 -0.004568998 0.001458704 0.007391886 -0.008791349 0.000088068 0.012239720 0.005498264 0.003975756 -0.003793324 0.014273203 -0.000610200 0.007931312 0.001823724 0.001608058 -0.005252324 0.014185461 -0.008397609 -0.004600722 -0.000971639 -0.000225833 0.001478520 0.005405532 0.000315892 -0.002147956 -0.005594567 0.006916155 -0.001248587 -0.000866587 -0.003909978 0.002455882 -0.003815058 -0.002973376 -0.005820488 -0.000041127 -0.001869264 0.005604689 0.003872359 -0.000706225 -0.001198439 -0.005885157 0.006717773 0.000322129 -0.000202233 -0.002043603 0.004176814 -0.001537227 0.088320039 0.012888580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1363.27408553962 -1363.27420149452 -0.000115954902 -1363.27429328236 -0.000091787841 -1363.27428862322 0.000004659139 -1363.27429462359 -0.000006000365 -1363.27429469118 -0.000000067594 -1363.27429475548 -0.000000064297 -1363.27429475992 -0.000000004444 -1363.27429475996 -0.000000000040 -1363.27429476002 -0.000000000061 -1363.27429476 10 1.357518656942e+03 -6.678768161465e+03 2.217798940965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 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 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 -100.702070 -18.812789 -18.811387 -18.758576 -13.982664 -10.035992 -9.979904 -9.976228 -9.970409 -9.942295 -9.933875 -9.928347 -9.926887 -9.923554 -9.916128 -9.915125 -9.913113 -9.912331 -9.906895 -9.879912 -9.879290 -9.181083 -7.006913 -6.993019 -6.992807 -1.028877 -0.947087 -0.928330 -0.830283 -0.814790 -0.772561 -0.738147 -0.698358 -0.693372 -0.683013 -0.667962 -0.657236 -0.628494 -0.582469 -0.575300 -0.563643 -0.556172 -0.546679 -0.542657 -0.501160 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0.91832 -2.31494 1.98456 -0.23893 -0.54232 -0.55356 -0.41049 0.40693 0.53297 0.81150 -0.14091 -0.19138 2.98886 -0.26662 0.01637 0.05172 -0.23382 -0.38287 -0.00163 -0.10425 0.03847 -0.25401 -0.07286 -0.04898 -0.12415 -0.00058 0.01905 -0.08218 -0.00100 0.03691 0.01469 0.00468 0.00055 -0.00223 -0.00057 0.00474 0.01640 0.06684 0.00024 0.02490 0.03609 -0.04975 -0.05168 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97455 1.01044 1.08726 0.93061 1.79674 1.78801 1.80281 0.22819 0.22865 0.22732 0.84250 0.73373 0.92387 0.86633 0.69296 0.96373 1.13242 0.85922 0.95035 0.93639 1.21222 1.04287 1.14699 0.38430 0.24864 0.36807 1.13242 0.85922 0.94972 0.93736 1.21604 1.12956 1.05731 0.38896 0.32618 0.28295 1.13238 0.85939 0.94233 0.92068 0.95062 1.13702 1.32387 0.18153 0.37190 0.45856 1.15939 0.83095 0.82684 0.75652 0.94667 1.00641 1.05771 0.12268 0.17467 0.22944 1.17478 0.81364 0.77354 0.48233 0.93854 0.79370 0.65411 0.07761 -0.01724 0.01941 1.17423 0.81414 0.72754 0.63096 0.84441 0.90535 0.94105 0.05837 0.13231 0.18825 1.17439 0.81417 0.74247 0.61653 0.71865 0.91282 0.95820 0.00083 0.12653 0.18822 1.17420 0.81426 0.72746 0.68776 0.91354 0.88581 0.93224 0.19815 0.14689 0.20419 1.17432 0.81418 0.73242 0.63932 0.83570 0.85537 0.94467 0.04956 0.12823 0.21235 1.17438 0.81397 0.77236 0.29945 0.83862 0.89025 0.83641 0.11842 -0.00141 0.02089 1.17437 0.81399 0.77100 0.30129 0.82705 0.78887 0.95214 0.12731 0.04579 0.01057 1.17445 0.81410 0.74966 0.59526 0.81958 0.81442 0.93987 0.03180 0.11031 0.19798 1.17436 0.81427 0.73455 0.61294 0.82220 0.92392 0.87451 0.11330 0.17197 0.08192 1.17436 0.81426 0.73466 0.61504 0.93650 0.85443 0.82816 0.18048 0.06650 0.12309 1.17429 0.81412 0.74414 0.54748 0.83386 0.87205 0.93909 0.16115 0.11914 0.14716 1.17433 0.81415 0.74727 0.54340 0.82616 0.87402 0.93206 0.16981 0.10209 0.15925 1.17426 0.81434 0.72739 0.67701 0.91626 0.92168 0.86547 0.21422 0.22960 0.13131 1.17426 0.81434 0.72725 0.67475 0.91848 0.86921 0.91611 0.22451 0.14007 0.21231 1.17448 0.81403 0.74785 0.63651 0.82090 0.77431 0.93889 0.15725 0.04461 -0.03513 1.17436 0.81416 0.75043 0.51766 0.83678 0.87039 0.91198 0.19792 0.09204 0.03617 0.50720 0.26597 0.50695 0.26593 0.51372 0.27582 0.51381 0.27799 0.50718 0.25205 0.50621 0.26096 0.50618 0.26126 0.51194 0.27810 0.51613 0.26772 0.51393 0.28332 0.51590 0.29868 0.51295 0.29889 0.51803 0.27794 0.51258 0.29799 0.51805 0.27525 0.50702 0.21530 0.51041 0.23377 0.50951 0.28466 0.50909 0.26420 0.51233 0.27734 0.50948 0.28420 0.50902 0.26460 0.51238 0.27969 0.51094 0.23257 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 Cl O O O N 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 -0.065563 -0.281458 -0.279735 -0.278277 -0.111263 0.289576 -0.416608 -0.252802 -0.684512 -0.386129 0.236670 0.187627 -0.247437 -0.323960 -0.327477 -0.352472 -0.342543 -0.671550 -0.671298 -0.073710 -0.201892 0.226829 0.227124 0.210459 0.208200 0.240769 0.232828 0.232560 0.209962 0.216144 0.202753 0.185418 0.188154 0.204023 0.189424 0.206705 0.277678 0.255820 0.205830 0.226704 0.210325 0.206312 0.226380 0.207922 0.256492 0.00000 6.24022223e-01 -7.20811902e-01 4.72338916e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5861 -1.8321 0.1201 2.4263 -134.6947 -135.4669 -129.6380 10.9693 3.2080 -0.4400 -1.4282 -2.2004 3.6285 10.9693 3.2080 -0.4400 194.7364 -103.2771 1.1606 29.3410 -63.8340 -1.1050 -1.6101 -13.7303 19.3365 15.3738 -14126.3053 -2643.2385 -965.7152 580.9919 -207.4649 481.6134 72.3439 -184.0196 66.3673 -2916.0500 -2414.7201 -592.8001 37.4333 -119.2755 89.4287 0 -1363.2742948 9.266E-9 1.459E-5 -1.0618048,-1.6359094,2.6977142,8.1554167,2.3850829,-0.3271416 C01[X(C16H24Cl1N1O3)] 0.6240222 -0.7208119 0.0472339 @ 0.000001171 -0.000005729 -0.000003602 -0.000023736 0.000011139 0.000002693 -0.000033698 0.000011919 -0.000021271 -0.000007605 -0.000033403 -0.000022780 -0.000038655 -0.000000422 -0.000004702 0.000009973 -0.000005461 0.000007804 -0.000000006 0.000000367 -0.000006903 -0.000013584 0.000022030 0.000007018 0.000012795 0.000015425 -0.000012596 0.000011305 0.000009052 -0.000000528 0.000021522 -0.000037871 -0.000020055 0.000014639 0.000001153 0.000038887 0.000002257 0.000063492 0.000031041 0.000038004 -0.000049357 0.000004657 -0.000018743 -0.000008817 -0.000002876 -0.000005475 0.000007407 -0.000020458 0.000001002 0.000001666 0.000007001 -0.000000371 0.000020809 0.000033366 -0.000003815 0.000010469 0.000012096 0.000008528 -0.000013927 0.000013950 -0.000000428 -0.000005726 -0.000009364 0.000011417 0.000002695 0.000002998 -0.000004082 -0.000000025 0.000010913 0.000012688 -0.000015607 0.000007029 -0.000001913 -0.000000329 -0.000009432 -0.000003251 -0.000004804 0.000002792 -0.000000555 -0.000003018 -0.000001639 -0.000001482 0.000004135 -0.000000773 0.000016245 -0.000004579 -0.000012361 -0.000015934 0.000000105 -0.000007078 0.000014115 -0.000009215 0.000006156 -0.000014985 -0.000016467 -0.000006624 0.000007059 0.000014099 -0.000007153 -0.000012431 0.000020280 0.000004457 -0.000005334 0.000007543 -0.000014440 0.000012894 0.000003499 0.000016533 -0.000001691 -0.000003857 -0.000003526 0.000001241 -0.000003701 -0.000000400 -0.000000579 -0.000002956 0.000007901 0.000009387 -0.000009730 -0.000009284 -0.000004067 0.000010049 -0.000003024 0.000001736 0.000009484 -0.000001286 0.000000284 -0.000005562 -0.000002070 0.000002189 0.000003555 -0.000010964 0.000001967 -0.000009811 -0.000002104 289.6290999999998 AuxInfo=1/0/N:18,19,9,14,15,21,17,7,10,8,13,16,20,12,11,6,1,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,12.3,13.3,14.3,15.3/rA:45ClOOONCCCCCC3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s4s7;s6;s5;s2;s3s11;s4s10;s5;s5;s11;s12;s14;s15;s1s16;s17s20;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000041828 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H24ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6290999999998 0 1 AuxInfo=1/0/N:18,19,9,14,15,21,17,7,10,8,13,16,20,12,11,6,1,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,12.3,13.3,14.3,15.3/rA:45ClOOONCCCCCC3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s4s7;s6;s5;s2;s3s11;s4s10;s5;s5;s11;s12;s14;s15;s1s16;s17s20;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18895.inp" -scrdir="/scratch/" chk=000041828-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 000041828 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 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 2 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 (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| 0.000255 0.000052 0.070564 0.025696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.132214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1740.1763097716 266 612 266 84 84 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 45 45 45 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 0 289.6290999999998 AuxInfo=1/0/N:18,19,9,14,15,21,17,7,10,8,13,16,20,12,11,6,1,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,12.3,13.3,14.3,15.3/rA:45ClOOONCCCCCC3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s4s7;s6;s5;s2;s3s11;s4s10;s5;s5;s11;s12;s14;s15;s1s16;s17s20;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.298669 0.000000 5.986991 2.407650 0.000000 8.638373 4.301825 4.291528 0.000000 11.020519 7.698660 7.713265 3.745085 0.000000 6.399411 1.519716 1.516373 3.795473 7.458163 0.000000 7.487225 2.483572 2.482247 2.396964 6.135363 1.525872 0.000000 7.262236 2.977199 2.977125 1.466218 4.916886 2.564686 1.532805 0.000000 7.094343 2.471878 2.471927 4.976696 8.715674 1.525418 2.580671 3.947634 0.000000 10.447414 6.602612 6.579817 2.421210 1.485088 6.212489 4.808142 3.758622 7.379791 0.000000 4.067002 1.408131 2.322340 5.115335 8.287740 2.340664 3.491813 3.667847 3.257179 7.325142 0.000000 4.591718 2.322180 1.410985 5.112835 8.298215 2.340943 3.493535 3.670265 3.257960 7.315685 1.414676 0.000000 8.928082 5.271373 5.263306 1.469629 2.484976 4.992412 3.743670 2.437189 6.305180 1.535166 5.870815 5.869058 0.000000 12.371460 8.992542 8.779940 4.848781 1.486374 8.598166 7.224227 6.105873 9.787747 2.485009 9.582449 9.468458 3.732050 0.000000 11.125534 7.992409 8.420488 4.436129 1.488168 7.999981 6.726434 5.509373 9.260239 2.473304 8.627568 8.865989 3.232592 2.485061 0.000000 2.787520 2.512422 3.649069 6.189137 9.056698 3.708749 4.791939 4.779892 4.489852 8.241418 1.397858 2.461908 6.755591 10.414907 9.241379 0.000000 4.124023 3.644610 2.520637 6.185972 9.076758 3.709979 4.795956 4.784128 4.492765 8.225166 2.455871 1.396982 6.752851 10.200159 9.692258 2.893504 0.000000 12.457366 9.236831 8.620323 5.148498 2.520997 8.679947 7.381530 6.278374 9.866899 3.159300 9.690166 9.352932 4.108072 1.540614 3.815923 10.582742 9.943383 0.000000 11.361675 8.886736 9.317566 5.648862 2.526848 9.033712 7.880940 6.532888 10.384714 3.801613 9.345962 9.591543 4.298395 3.182039 1.540648 9.791789 10.265713 4.312177 0.000000 1.826028 3.735040 4.162429 7.085881 9.765849 4.664356 5.788706 5.657817 5.426743 9.048136 2.383239 2.765759 7.521484 11.075864 10.030827 1.417935 2.449343 11.096393 10.447040 0.000000 2.791226 4.191435 3.763696 7.109353 9.794272 4.693873 5.818258 5.685565 5.455386 9.062776 2.797147 2.410580 7.542304 10.997438 10.253965 2.487005 1.423945 10.823655 10.681387 1.407911 0.000000 7.967881 2.744743 3.436127 2.621715 6.238286 2.149987 1.105254 2.165035 2.807553 4.877777 4.015867 4.319321 4.004560 7.351214 6.653501 5.205077 5.682155 7.708326 7.895549 6.365878 6.588442 0.000000 8.317992 3.437704 2.741318 2.608088 6.249539 2.149220 1.105375 2.162944 2.810754 4.853501 4.316953 4.015743 3.994415 7.156838 7.031126 5.678951 5.209370 7.158725 8.252058 6.556588 6.392008 1.781067 0.000000 7.010700 3.354847 2.635230 2.125580 5.113989 2.832613 2.186870 1.110538 4.264508 4.097647 3.645513 3.282162 2.707289 6.213122 5.879587 4.744906 4.166906 6.135938 6.754622 5.366572 5.153398 3.094194 2.523998 0.000000 6.608981 2.649150 3.375900 2.124738 5.081274 2.846146 2.188008 1.110684 4.272843 4.106521 3.301878 3.673003 2.704692 6.419772 5.397709 4.181876 4.772861 6.759918 6.292671 5.152524 5.421010 2.518762 3.093330 1.804682 0.000000 6.526738 2.690118 2.688748 5.900627 9.606568 2.170019 3.520487 4.733186 1.102962 8.320442 3.080942 3.080018 7.153166 10.716000 10.126953 4.132334 4.132073 10.756893 11.174822 4.935497 4.961413 3.808167 3.809568 4.917080 4.930149 0.000000 7.580670 2.736929 3.438188 5.131734 8.831634 2.167530 2.846852 4.269014 1.103153 7.470146 3.806956 4.128504 6.504209 9.927077 9.248668 4.914944 5.421990 10.158213 10.434363 6.023365 6.257827 2.625067 3.180889 4.824564 4.480752 1.793230 0.000000 7.956839 3.439015 2.740230 5.124960 8.840902 2.166976 2.845734 4.269444 1.103232 7.454609 4.130173 3.811619 6.499391 9.783590 9.527648 5.423178 4.925320 9.745238 10.711270 6.231960 6.054824 3.173720 2.627168 4.479919 4.832398 1.793192 1.796012 0.000000 10.763286 6.609837 6.875080 2.584255 2.172068 6.265613 4.804550 3.984030 7.306840 1.115453 7.506503 7.647833 2.170434 3.068700 2.611987 8.428609 8.685935 4.006162 4.123446 9.373288 9.509511 4.620349 4.897677 4.579218 4.255688 8.295220 7.232952 7.414223 0.000000 10.967596 6.969410 6.606943 2.678898 2.127394 6.345379 4.913214 4.036831 7.418094 1.104133 7.682254 7.494358 2.153740 2.518686 3.382021 8.713153 8.373032 2.753095 4.638579 9.468138 9.340204 5.080530 4.707736 4.237361 4.633712 8.388204 7.576321 7.329270 1.780295 0.000000 8.748470 5.529856 5.122701 2.132062 2.776214 5.178636 4.093367 2.703183 6.555934 2.180803 5.892753 5.674787 1.110701 3.835879 3.759142 6.761102 6.368183 3.823566 4.553628 7.334339 7.182120 4.606881 4.241485 2.496748 3.071098 7.325151 6.926522 6.689307 3.092601 2.465530 0.000000 8.443687 5.134270 5.539240 2.124815 2.721155 5.182577 4.087345 2.703058 6.554667 2.194224 5.692180 5.913374 1.112931 4.162821 2.959588 6.387965 6.786406 4.760679 3.851656 7.190185 7.386094 4.233426 4.592939 3.083390 2.492566 7.329135 6.683764 6.921148 2.582045 3.089449 1.798879 0.000000 13.030988 9.291467 9.128073 5.042878 2.163671 8.816429 7.363990 6.422804 9.887014 2.701191 10.014222 9.928191 4.171758 1.119977 2.941521 10.920310 10.759653 2.189947 3.889487 11.674657 11.622383 7.371506 7.217878 6.657025 6.804788 10.874057 9.939723 9.825240 2.936288 2.563889 4.466924 4.679868 0.000000 12.901066 9.795210 9.684402 5.774591 2.104778 9.510233 8.167511 6.976685 10.744557 3.402565 10.340666 10.281656 4.549822 1.105319 2.542372 11.078613 10.966177 2.162105 2.736128 11.709449 11.675642 8.271509 8.172406 7.076411 7.173490 11.651194 10.868236 10.793550 3.898128 3.597705 4.629265 4.780170 1.781681 0.000000 12.035020 8.639312 9.152329 4.995569 2.163810 8.605776 7.258614 6.191464 9.765072 2.944938 9.396593 9.680235 3.990074 2.686925 1.120101 10.049591 10.586642 4.198414 2.190157 10.921904 11.184946 7.049597 7.511680 6.674015 6.122320 10.684575 9.653619 9.999553 2.727234 3.726810 4.642460 3.811210 2.735233 2.653020 0.000000 10.269787 7.107091 7.770664 3.913350 2.106207 7.246957 6.040318 4.846397 8.504406 2.512525 7.778423 8.145086 2.847978 3.399940 1.106277 8.343215 9.030798 4.616241 2.162966 9.203878 9.532871 5.896960 6.484580 5.339156 4.579710 9.339514 8.442369 8.867773 2.461731 3.586862 3.561778 2.285059 3.787872 3.616561 1.780756 0.000000 2.936711 2.835975 4.505860 6.532072 9.284949 4.256383 5.225906 5.213595 4.952441 8.506308 2.184262 3.459282 7.070222 10.698677 9.300668 1.091650 3.985149 11.012084 9.828553 2.202534 3.478375 5.431277 6.208459 5.366862 4.453902 4.632114 5.153715 5.977972 8.586067 9.080217 7.210452 6.569455 11.175624 11.313001 10.056623 8.332261 0.000000 4.988502 4.498875 2.837071 6.520378 9.313888 4.252319 5.225673 5.214343 4.951359 8.472606 3.451340 2.177293 7.059966 10.323592 10.068979 3.986123 1.092638 9.905809 10.639335 3.446085 2.197277 6.207534 5.430658 4.439651 5.391728 4.627212 5.974305 5.160268 9.018643 8.493613 6.547332 7.231792 10.892603 11.113884 10.975814 9.502623 5.077765 0.000000 13.533190 10.286716 9.592365 6.153308 3.472763 9.668734 8.352041 7.316655 10.803785 4.134018 10.751512 10.369990 5.182721 2.189271 4.629656 11.666462 10.938032 1.106224 5.022303 12.163395 11.848057 8.663220 8.050727 7.165313 7.838348 11.710897 11.091482 10.616639 4.863535 3.628824 4.910026 5.846825 2.510300 2.502409 4.835660 5.526777 12.109366 10.845206 0.000000 11.981683 9.199717 8.533107 5.369311 2.772446 8.732801 7.548630 6.313677 10.012291 3.577579 9.502506 9.132074 4.185049 2.181065 3.983686 10.303370 9.593803 1.103924 4.159980 10.701313 10.392460 7.977632 7.406826 6.029799 6.712406 10.829294 10.381572 9.947848 4.559818 3.355690 3.673396 4.715416 3.106177 2.502159 4.590187 4.736606 10.761037 9.535712 1.797248 0.000000 12.084166 8.630026 7.845349 4.544523 2.823815 7.933035 6.636452 5.659756 9.049036 2.910295 9.107986 8.683501 3.744306 2.205021 4.274001 10.097975 9.302579 1.105425 5.018540 10.621924 10.282571 7.017045 6.297329 5.482558 6.289377 9.949271 9.376511 8.846813 3.779521 2.183148 3.419471 4.599582 2.574783 3.098819 4.675357 4.887465 10.588629 9.215659 1.784754 1.786537 0.000000 11.578994 9.253728 9.930434 6.304263 3.476707 9.543523 8.433547 7.127775 10.871660 4.609656 9.740413 10.126526 5.045111 4.153606 2.188289 10.081217 10.831085 5.377661 1.106231 10.784977 11.147534 8.344552 8.898737 7.447918 6.752101 11.640745 10.839676 11.277780 4.730966 5.527190 5.419629 4.431802 4.713422 3.645260 2.512461 2.497436 10.000998 11.289530 6.042296 5.259459 6.079086 0.000000 10.557756 8.469204 8.816651 5.509460 2.775857 8.671440 7.637946 6.196272 10.092468 3.958562 8.777598 8.978422 4.092856 3.602942 2.181751 9.152100 9.541402 4.426190 1.103934 9.696410 9.891280 7.777294 8.054678 6.280663 5.903139 10.810844 10.234375 10.451533 4.479832 4.789850 4.142341 3.566027 4.492415 3.285414 3.106994 2.507844 9.236905 9.900605 5.235940 4.023242 5.067564 1.797117 0.000000 12.292857 9.823527 10.084534 6.359825 2.836997 9.870926 8.671800 7.328423 11.215276 4.278184 10.265431 10.415340 4.983156 2.947451 2.206596 10.752670 11.043356 3.987221 1.105076 11.356181 11.506119 8.726627 8.941472 7.473932 7.195994 12.029840 11.297860 11.468247 4.672118 4.926611 5.118727 4.716798 3.670273 2.164734 2.573420 3.100608 10.841238 11.338285 4.494817 3.833742 4.873440 1.783815 1.785697 0.000000 2.910406 5.283887 4.687205 8.029122 10.535396 5.730974 6.833069 6.638077 6.449663 9.883963 3.889804 3.408303 8.368939 11.696626 11.022539 3.466991 2.187026 11.436282 11.351936 2.173109 1.092907 7.643110 7.346829 6.010990 6.396455 5.903693 7.288727 6.980910 10.399980 10.136975 7.911276 8.218507 12.376817 12.340064 11.993564 10.346703 4.369415 2.536219 12.436189 10.929477 10.917957 11.833166 10.501217 12.137079 0.000000 C16H24ClNO3 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 0 289.6290999999998 AuxInfo=1/0/N:18,19,9,14,15,21,17,7,10,8,13,16,20,12,11,6,1,5,4,3,2/E:(1,2)(4,5)/CRV:6.3,7.3,12.3,13.3,14.3,15.3/rA:45ClOOONCCCCCC3C3CCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s4s7;s6;s5;s2;s3s11;s4s10;s5;s5;s11;s12;s14;s15;s1s16;s17s20;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4010373 0.0890070 0.0798882 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= 15931 NPrTT= 79118 LenC2= 12577 LenP2D= 38296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.96D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 245 245 245 245 245 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1362.87663239130 -1362.98614716826 -0.109514776957 -1363.24282892303 -0.256681754773 -1363.24525524361 -0.002426320581 -1363.27258961608 -0.027334372465 -1363.27419225558 -0.001602639499 -1363.27424859125 -0.000056335668 -1363.27426662342 -0.000018032178 -1363.27430091656 -0.000034293133 -1363.27430065704 0.000000259513 -1363.27430126497 -0.000000607929 -1363.27430135685 -0.000000091878 -1363.27430138018 -0.000000023326 -1363.27430138137 -0.000000001192 -1363.27430138146 -0.000000000087 -1363.27430138151 -0.000000000054 -1363.27430138 16 1.357518687671e+03 -6.678768463465e+03 2.217799164641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063508. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 2.63D+02 7.65D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 7.08D+01 1.99D+00. 135 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 3.19D-01 9.04D-02. 135 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.83D-04 3.30D-03. 74 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 2.61D-08 1.95D-05. 4 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 3.33D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.06D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 620 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.199 37.598 207.208 4.675 -2.857 177.000 310.182 91.807 347.223 14.561 -11.969 340.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3710S Tue May 9 00:44:21 2017 -100.70208 -18.81278 -18.81139 -18.75857 -13.98266 -10.03598 -9.97989 -9.97622 -9.97041 -9.94229 -9.93387 -9.92835 -9.92688 -9.92355 -9.91613 -9.91512 -9.91311 -9.91232 -9.90689 -9.87992 -9.87930 -9.18109 -7.00692 -6.99303 -6.99281 -1.02887 -0.94709 -0.92833 -0.83028 -0.81479 -0.77256 -0.73814 -0.69836 -0.69337 -0.68302 -0.66796 -0.65724 -0.62849 -0.58247 -0.57530 -0.56364 -0.55617 -0.54668 -0.54265 -0.50116 -0.48360 -0.46829 -0.45243 -0.44237 -0.43497 -0.42768 -0.42011 -0.41345 -0.41117 -0.40131 -0.39568 -0.38651 -0.37991 -0.37635 -0.37235 -0.36657 -0.36132 -0.35109 -0.34743 -0.34303 -0.33483 -0.32640 -0.32336 -0.32226 -0.31911 -0.31566 -0.31220 -0.30985 -0.30436 -0.30268 -0.28738 -0.28382 -0.26891 -0.26629 -0.26057 -0.22813 -0.20184 -0.19031 -0.15647 -0.05007 -0.03859 -0.01922 0.03160 0.04253 0.05076 0.06599 0.08373 0.08868 0.09232 0.09379 0.09840 0.10752 0.10845 0.12112 0.12387 0.12432 0.13089 0.13627 0.13999 0.14210 0.14557 0.14719 0.15243 0.15650 0.16106 0.16588 0.16904 0.17000 0.17391 0.17444 0.17842 0.18103 0.18882 0.19067 0.19319 0.20031 0.20278 0.21100 0.21522 0.21780 0.22173 0.22879 0.23117 0.23360 0.24193 0.25287 0.26261 0.26954 0.27359 0.27751 0.28703 0.29067 0.29422 0.30239 0.30808 0.31615 0.32427 0.32636 0.33823 0.34009 0.34316 0.34422 0.35254 0.35684 0.36671 0.36941 0.37063 0.37635 0.38571 0.38640 0.39276 0.40834 0.41051 0.41611 0.41821 0.42601 0.43359 0.44293 0.44712 0.45286 0.45972 0.46723 0.47978 0.49261 0.49486 0.50742 0.50986 0.51949 0.54252 0.56235 0.56775 0.59674 0.60059 0.61492 0.62424 0.63673 0.66058 0.68858 0.71846 0.72883 0.77678 0.78553 0.78972 0.80828 0.81026 0.82809 0.83775 0.85822 0.86740 0.88428 0.89103 0.90023 0.91379 0.91478 0.93650 0.93822 0.94852 0.95874 0.97019 0.97607 0.98982 0.99217 1.00510 1.02534 1.05065 1.05299 1.06277 1.07039 1.07662 1.07797 1.09007 1.09810 1.09969 1.10509 1.12128 1.13072 1.14717 1.15280 1.15686 1.17340 1.17960 1.19062 1.19667 1.21372 1.25660 1.26538 1.29367 1.30406 1.35392 1.36912 1.40703 1.42449 1.51355 1.76518 1.76576 1.83393 5.87578 5.90957 5.91019 8.80565 22.25734 22.45192 22.49285 22.50119 22.53395 22.55062 22.55771 22.57380 22.60753 22.61555 22.62485 22.64034 22.64818 22.65885 22.67091 22.75498 31.54149 41.53834 41.55784 41.57878 217.70738 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 Cl O O O N 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 -0.065531 -0.281556 -0.279787 -0.278261 -0.111313 0.289888 -0.416564 -0.252869 -0.684561 -0.386277 0.236730 0.187700 -0.247360 -0.323729 -0.327519 -0.352531 -0.342647 -0.671802 -0.671378 -0.073835 -0.201780 0.226787 0.227096 0.210488 0.208187 0.240770 0.232819 0.232543 0.209976 0.216176 0.202774 0.185389 0.188146 0.203981 0.189425 0.206730 0.277704 0.255823 0.205878 0.226751 0.210386 0.206335 0.226394 0.207965 0.256455 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 Cl O O O N C C C C C C C C C C C C C C C C -0.065531 -0.281556 -0.279787 -0.278261 -0.111313 0.289888 0.037320 0.165807 0.021571 0.039876 0.236730 0.187700 0.140803 0.068398 0.068636 -0.074826 -0.086824 -0.028787 -0.030684 -0.073835 0.054675 0.00000 -6.70383957e-01 -6.79066351e-01 2.85783143e-02 2.22199443e+02 3.75978021e+01 2.07207501e+02 4.67519321e+00 -2.85658635e+00 1.76999606e+02 -5.1161 -0.5517 0.0014 0.0017 0.0023 5.7277 12.7195 14.7268 23.8273 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5473 14.5263 23.4078 45.6807 54.0601 66.3416 81.8713 86.0254 102.6791 107.7699 124.7633 146.7583 169.3076 182.2816 190.2252 198.9056 209.6335 231.4505 269.3597 286.8820 295.6829 297.4523 313.4046 340.9265 349.6293 379.0757 385.5314 417.0578 439.3953 464.6272 472.7587 492.4898 548.8705 560.8863 562.6258 649.0886 656.0260 693.4116 722.3778 729.9227 746.0381 794.2711 797.1532 797.5686 804.2324 811.5242 816.0987 852.2691 865.9502 914.0050 917.7915 925.5923 940.6806 990.1954 1006.1022 1039.0875 1044.6395 1061.8457 1065.6927 1068.7357 1076.4997 1079.6020 1085.5943 1095.7541 1119.8464 1125.8589 1143.5942 1158.0079 1170.6468 1205.0045 1207.8734 1223.8486 1233.4010 1237.9724 1253.2407 1274.7110 1277.4036 1285.6099 1291.1775 1307.4998 1332.2066 1362.9875 1365.8798 1376.6147 1386.8412 1387.3700 1387.8740 1388.5860 1410.2933 1416.2063 1443.6404 1459.2886 1460.0685 1462.9063 1464.0645 1464.4854 1470.6546 1472.8309 1481.8309 1485.8525 1488.3969 1493.1056 1497.1779 1601.4736 1617.6593 2850.7506 2859.9748 2907.5974 2929.8846 2947.4142 2980.5048 2982.9534 2988.5379 2999.4048 3001.9071 3017.8476 3021.0804 3033.6955 3058.0796 3073.1192 3075.3429 3079.1618 3090.2740 3091.0984 3108.2372 3109.0237 3169.7332 3187.6516 3192.3558 3.3818 7.4941 4.2377 3.8953 3.5752 2.1931 2.4097 2.2337 4.6088 2.8888 3.4852 3.9504 1.8307 2.9274 3.5524 1.2949 1.6543 1.3733 2.6945 2.6056 2.2814 3.5242 4.4816 4.6329 4.1838 3.9547 4.0515 3.0041 2.9895 3.2709 3.1820 2.9828 4.4978 4.8569 4.7273 5.5396 9.1006 4.9618 5.4661 5.1896 2.7106 1.1692 1.1415 1.3375 1.3677 2.4021 1.6765 1.3807 6.3492 2.0958 1.3266 3.2040 1.9642 2.2928 1.3675 5.2070 2.0236 2.0161 2.8736 2.1804 1.9660 3.4600 2.1425 3.0476 1.4648 1.5985 3.6258 1.5058 1.7259 1.4920 2.2432 2.8224 1.6628 2.0362 1.7593 1.1224 1.1326 1.1947 1.2512 1.4215 1.5021 1.3345 1.3859 1.4476 1.7986 2.2758 1.2396 1.2338 1.5127 3.6778 1.0794 1.0580 1.0957 1.0915 1.2222 2.2356 1.0639 1.0689 1.0638 1.0702 1.0671 1.0739 1.0778 8.2138 9.0694 1.0720 1.0715 1.0703 1.0571 1.0550 1.0358 1.0358 1.1025 1.1066 1.0359 1.0595 1.0875 1.0872 1.0919 1.0982 1.0982 1.1023 1.1003 1.1004 1.1007 1.1001 1.0892 1.0970 1.0945 0.0003 0.0009 0.0014 0.0048 0.0062 0.0057 0.0095 0.0097 0.0286 0.0198 0.0320 0.0501 0.0309 0.0573 0.0757 0.0302 0.0428 0.0433 0.1152 0.1263 0.1175 0.1837 0.2594 0.3173 0.3013 0.3348 0.3548 0.3079 0.3401 0.4160 0.4190 0.4262 0.7983 0.9002 0.8817 1.3751 2.3076 1.4056 1.6806 1.6290 0.8889 0.4346 0.4274 0.5013 0.5212 0.9321 0.6579 0.5909 2.8051 1.0316 0.6584 1.6173 1.0240 1.3245 0.8156 3.3124 1.3011 1.3393 1.9228 1.4673 1.3423 2.3760 1.4876 2.1559 1.0823 1.1938 2.7938 1.1897 1.3935 1.2764 1.9282 2.4907 1.4904 1.8386 1.6280 1.0746 1.0889 1.1634 1.2290 1.4318 1.5707 1.4607 1.5234 1.6163 2.0381 2.5808 1.4068 1.4017 1.7726 4.3460 1.3254 1.3275 1.3762 1.3762 1.5435 2.8250 1.3557 1.3661 1.3763 1.3920 1.3928 1.4106 1.4234 12.4118 13.9831 5.1328 5.1636 5.3312 5.3463 5.3999 5.4215 5.4305 5.8013 5.8654 5.4999 5.6854 5.8478 5.8952 6.0162 6.1109 6.1194 6.1579 6.1910 6.1946 6.2651 6.2650 6.4475 6.5673 6.5716 0.1283 0.0087 0.2307 0.1082 0.2025 1.4648 0.9115 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