Gaussian 09 GINC-KIMIK2068 CBGUSER 000103378 EM64L-G09RevD.01 29-Jul-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 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,8,4,6,3,7,14,10,13,9,5,2,1/E:(1,2)/CRV:5.3,7.3,8.3,11.3,12.3,13.1/rA:34OO1CCC3C3C3CC3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1;s2s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25765.inp" -scrdir="/scratch/" chk=000103378.chk nprocshared=4 mem=3GB #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 000103378 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 16 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 10 13 14 4 5 15 16 6 17 18 7 8 9 19 10 20 21 22 23 11 12 24 25 26 27 28 29 30 31 14 32 33 34 1.4213 1.4213 1.2264 1.5344 1.5144 1.0972 1.0981 1.5037 1.0925 1.0975 1.3474 1.5074 1.3464 1.0897 1.4955 1.0891 1.0955 1.0936 1.0911 1.5056 1.5022 1.097 1.0939 1.095 1.0951 1.095 1.0954 1.0911 1.0952 1.5059 1.0949 1.0951 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 15 3 3 3 6 6 17 3 3 7 4 4 9 5 5 10 5 5 5 21 21 22 6 6 11 1 1 1 7 7 24 9 9 9 26 26 27 9 9 9 29 29 30 1 1 1 14 14 32 2 2 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 13 5 15 16 15 16 16 6 17 18 17 18 18 7 8 8 9 19 19 10 20 20 21 22 23 22 23 23 11 12 12 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 13 34 34 111.5379 113.7575 109.0556 109.0854 108.8185 109.856 105.973 112.604 109.7578 108.0445 112.8797 107.5873 105.5882 124.8446 115.1415 119.997 128.1218 114.0846 117.7794 127.9647 117.4359 114.598 109.7597 110.6439 114.9664 108.1069 107.0484 106.0236 120.3195 125.3538 114.3232 108.5857 109.3247 110.8535 108.3736 112.8507 106.7699 110.2149 112.4659 110.2571 107.6028 108.5346 107.6331 109.9638 114.0051 109.9758 106.9471 108.2272 107.5194 110.8887 110.1416 110.1517 107.8943 107.8313 109.8757 124.2281 120.6201 115.1517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 5 5 5 15 15 15 16 16 16 4 4 15 15 16 16 3 3 17 17 18 18 3 3 8 8 3 3 3 7 7 7 4 4 19 19 5 5 5 20 20 20 6 6 6 12 12 12 6 6 6 11 11 11 1 1 32 32 33 33 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 7 24 25 14 32 33 6 17 18 6 17 18 6 17 18 7 8 7 8 7 8 9 19 9 19 9 19 10 20 10 20 21 22 23 21 22 23 11 12 11 12 1 24 25 1 24 25 26 27 28 26 27 28 29 30 31 29 30 31 2 34 2 34 2 34 179.9999 -61.9444 55.4927 180.0 60.6414 -60.7134 59.4341 -67.2239 178.1108 -178.9038 54.4382 -60.227 -63.5895 169.7525 55.0872 -119.2761 62.2241 118.9302 -59.5696 3.325 -175.1748 -125.7004 55.7165 -0.7311 -179.3142 115.3557 -63.2274 -178.4229 2.0327 0.009 -179.5354 57.0517 -62.1729 177.7747 -121.5267 119.2487 -0.8037 -179.6136 1.1005 -1.0757 179.6385 -91.8787 149.464 31.4371 87.6767 -30.9807 -149.0076 -120.0158 0.0503 120.1842 59.345 179.4112 -60.455 -124.3327 -4.2495 116.581 56.3438 176.427 -62.7425 0.3123 -179.7824 121.0111 -59.0837 -120.3589 59.5464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7177 LenP2D= 23346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.58D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00153 0.00197 0.00288 0.00427 0.00499 0.00723 0.00890 0.00986 0.01302 0.01474 0.01497 0.01769 0.02350 0.03104 0.03550 0.04552 0.04719 0.05009 0.05506 0.05987 0.06487 0.06631 0.06885 0.07030 0.07094 0.07129 0.07325 0.07425 0.07629 0.07969 0.09308 0.09527 0.11106 0.11466 0.12787 0.13446 0.13653 0.14367 0.15504 0.15896 0.15920 0.15953 0.16007 0.16031 0.16081 0.16137 0.16222 0.16494 0.16647 0.17374 0.21554 0.21620 0.22121 0.22365 0.22600 0.23824 0.24602 0.25561 0.26241 0.27345 0.28499 0.29175 0.31033 0.31478 0.31963 0.32209 0.32665 0.32799 0.33219 0.33640 0.33897 0.33951 0.34006 0.34084 0.34186 0.34194 0.34212 0.34270 0.34285 0.34353 0.34393 0.34484 0.34616 0.34761 0.34795 0.35099 0.35323 0.35893 0.36939 0.37843 0.42974 0.57423 0.58941 0.61836 0.93947 RFO step: Lambda=-3.00084846D-08. 1 2 0.00099119 0.00000042 0.00000025 0.00000002 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 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 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 2.82303 2.72696 2.36069 2.97379 2.87905 2.09591 2.09083 2.86368 2.08998 2.09541 2.57842 2.86777 2.57979 2.08276 2.83623 2.07512 2.09373 2.09297 2.08300 2.87197 2.86775 2.10402 2.09638 2.09333 2.08723 2.09509 2.09396 2.08430 2.09231 2.87356 2.11479 2.11471 2.12278 1.96946 1.95767 1.89281 1.88813 1.92324 1.92595 1.87359 1.96606 1.90604 1.87395 1.94275 1.91217 1.85853 2.08911 2.01020 2.18235 2.22968 2.00264 2.04972 2.22598 2.05963 1.99493 1.92969 1.92442 1.98254 1.85904 1.88431 1.87888 2.11487 2.17896 1.98885 1.86489 1.89015 1.90682 1.93552 1.97423 1.89044 1.91932 1.95460 1.93943 1.89908 1.86058 1.88789 1.92933 1.97925 1.90371 1.88759 1.87043 1.89008 1.93884 1.95853 1.96607 1.87081 1.87259 1.85116 2.20292 2.11834 1.96193 -2.94493 -0.85895 1.19668 3.09022 0.99625 -1.09154 1.23051 -0.93753 -2.94602 -2.92462 1.19052 -0.81796 -0.89774 -3.06578 1.20892 -1.62475 1.46056 2.54784 -0.65003 0.48176 -2.71611 -1.78737 1.30091 0.36031 -2.83460 2.41120 -0.78371 3.02929 -0.02944 -0.05009 -3.10882 1.17182 -0.87935 -2.98990 -2.02948 2.20252 0.09198 3.07958 -0.02603 -0.00745 -3.11306 -1.87945 2.34730 0.21944 1.18188 -0.87456 -3.00241 -2.12964 -0.01586 2.09768 0.97965 3.09343 -1.07622 -2.24121 -0.11809 1.98969 0.93407 3.05719 -1.11822 -0.01289 3.13055 2.13247 -1.00728 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0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00008 -0.00001 -0.00002 -0.00003 0.00009 -0.00001 0.00007 -0.00014 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00005 -0.00006 -0.00007 0.00000 0.00005 0.00003 -0.00005 0.00000 0.00004 0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00009 0.00005 0.00008 -0.00001 -0.00016 0.00007 -0.00006 0.00007 -0.00001 -0.00001 0.00001 -0.00006 0.00004 0.00002 0.00002 0.00002 -0.00004 0.00015 0.00012 0.00012 0.00027 0.00035 0.00032 0.00037 0.00050 0.00045 0.00035 0.00048 0.00043 0.00037 0.00050 0.00045 -0.00066 -0.00044 -0.00065 -0.00043 -0.00060 -0.00038 -0.00009 0.00026 -0.00014 0.00020 -0.00022 0.00012 0.00031 0.00015 0.00007 -0.00009 0.00009 0.00010 0.00015 0.00033 0.00033 0.00038 0.00041 0.00068 0.00006 0.00033 0.00000 0.00001 0.00001 0.00016 0.00016 0.00017 0.00017 0.00022 0.00028 -0.00008 -0.00003 0.00003 -0.00200 -0.00185 -0.00188 -0.00174 -0.00160 -0.00162 0.00003 -0.00018 -0.00002 -0.00023 0.00000 -0.00021 2.82301 2.72697 2.36068 2.97372 2.87907 2.09592 2.09082 2.86370 2.08999 2.09540 2.57845 2.86778 2.57980 2.08276 2.83624 2.07512 2.09371 2.09297 2.08298 2.87194 2.86770 2.10401 2.09637 2.09335 2.08724 2.09508 2.09394 2.08432 2.09234 2.87358 2.11482 2.11469 2.12279 1.96944 1.95763 1.89283 1.88821 1.92323 1.92593 1.87356 1.96615 1.90603 1.87402 1.94261 1.91215 1.85855 2.08912 2.01021 2.18235 2.22967 2.00264 2.04973 2.22597 2.05966 1.99492 1.92973 1.92437 1.98248 1.85904 1.88437 1.87891 2.11482 2.17896 1.98890 1.86491 1.89016 1.90680 1.93548 1.97426 1.89045 1.91936 1.95463 1.93940 1.89908 1.86049 1.88794 1.92940 1.97924 1.90355 1.88766 1.87038 1.89015 1.93884 1.95852 1.96607 1.87076 1.87264 1.85119 2.20294 2.11836 1.96189 -2.94478 -0.85883 1.19681 3.09048 0.99659 -1.09122 1.23089 -0.93703 -2.94556 -2.92427 1.19100 -0.81753 -0.89737 -3.06528 1.20937 -1.62541 1.46012 2.54719 -0.65046 0.48116 -2.71649 -1.78745 1.30117 0.36017 -2.83440 2.41098 -0.78359 3.02960 -0.02929 -0.05002 -3.10891 1.17191 -0.87925 -2.98975 -2.02916 2.20286 0.09236 3.07999 -0.02535 -0.00739 -3.11273 -1.87944 2.34730 0.21945 1.18204 -0.87440 -3.00225 -2.12947 -0.01564 2.09795 0.97957 3.09340 -1.07619 -2.24321 -0.11994 1.98781 0.93233 3.05559 -1.11984 -0.01286 3.13037 2.13245 -1.00751 -2.16877 0.97445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.004230 0.000991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.806256e-08 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 10 13 14 4 5 15 16 6 17 18 7 8 9 19 10 20 21 22 23 11 12 24 25 26 27 28 29 30 31 14 32 33 34 1.4939 1.443 1.2492 1.5737 1.5235 1.1091 1.1064 1.5154 1.106 1.1088 1.3644 1.5176 1.3652 1.1021 1.5009 1.0981 1.108 1.1076 1.1023 1.5198 1.5175 1.1134 1.1094 1.1077 1.1045 1.1087 1.1081 1.103 1.1072 1.5206 1.1191 1.1191 1.1233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 4 5 5 15 3 3 3 6 6 17 3 3 7 4 4 9 5 5 10 5 5 5 21 21 22 6 6 11 1 1 1 7 7 24 9 9 9 26 26 27 9 9 9 29 29 30 1 1 1 14 14 32 2 2 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 13 5 15 16 15 16 16 6 17 18 17 18 18 7 8 8 9 19 19 10 20 20 21 22 23 22 23 23 11 12 12 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 13 34 34 112.8419 112.1661 108.45 108.1818 110.1937 110.3491 107.3489 112.6468 109.2079 107.3694 111.3113 109.559 106.4861 119.6975 115.1761 125.0393 127.7513 114.7428 117.44 127.5395 118.0083 114.3011 110.563 110.2614 113.5913 106.515 107.9631 107.6518 121.1732 124.8453 113.953 106.8505 108.2977 109.2529 110.8974 113.1152 108.3142 109.9688 111.9901 111.1212 108.8093 106.6032 108.1681 110.5422 113.4025 109.0747 108.1507 107.1679 108.2934 111.0876 112.2153 112.6473 107.1896 107.2917 106.0639 126.218 121.3717 112.4102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 10 5 5 5 15 15 15 16 16 16 4 4 15 15 16 16 3 3 17 17 18 18 3 3 8 8 3 3 3 7 7 7 4 4 19 19 5 5 5 20 20 20 6 6 6 12 12 12 6 6 6 11 11 11 1 1 32 32 33 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 10 10 10 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 7 24 25 14 32 33 6 17 18 6 17 18 6 17 18 7 8 7 8 7 8 9 19 9 19 9 19 10 20 10 20 21 22 23 21 22 23 11 12 11 12 1 24 25 1 24 25 26 27 28 26 27 28 29 30 31 29 30 31 2 34 2 34 2 -168.7323 -49.2142 68.565 177.0563 57.0807 -62.5408 70.5031 -53.7167 -168.7943 -167.5685 68.2117 -46.8659 -51.4366 -175.6564 69.266 -93.0915 83.6839 145.9807 -37.2439 27.6031 -155.6215 -102.4086 74.5367 20.6442 -162.4106 138.1517 -44.9031 173.5654 -1.687 -2.8699 -178.1223 67.1404 -50.3833 -171.3086 -116.2809 126.1954 5.2701 176.4471 -1.4915 -0.4268 -178.3654 -107.6845 134.4901 12.5732 67.7168 -50.1086 -172.0255 -122.0191 -0.9086 120.188 56.1298 177.2403 -61.6631 -128.4118 -6.7659 114.0007 53.5181 175.164 -64.0694 -0.7383 179.3673 122.1815 -57.713 -124.2615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:11,12,8,4,6,3,7,14,10,13,9,5,2,1/E:(1,2)/CRV:5.3,7.3,8.3,11.3,12.3,13.1/rA:34OO1CCC3C3C3CC3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1;s2s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720684 0.000000 4.620916 6.740990 0.000000 5.241320 6.866870 1.534396 0.000000 3.278907 5.591345 1.514416 2.553452 0.000000 4.797745 5.937970 2.527691 1.503724 3.050117 0.000000 2.368901 4.907974 2.537842 3.624628 1.347396 3.722698 0.000000 3.601805 5.693491 2.550581 3.120538 1.507401 3.720665 2.473584 0.000000 4.886291 5.443393 3.665183 2.563966 3.825389 1.346448 4.427492 4.115877 0.000000 1.421304 4.136910 3.959600 4.940965 2.555653 4.886547 1.495536 3.023692 5.300711 0.000000 5.103812 4.988246 4.865708 3.920936 4.884129 2.475203 5.147205 5.296365 1.505627 5.824763 0.000000 5.405611 5.818520 4.309178 3.144303 4.320941 2.531805 5.127920 4.068859 1.502161 5.826843 2.527154 0.000000 1.421257 2.418576 5.979612 6.605476 4.567046 6.147811 3.655172 4.634729 6.086720 2.350160 6.167113 6.448521 0.000000 2.411237 1.226386 6.897727 7.255922 5.584647 6.531434 4.777241 5.605098 6.193171 3.687524 5.955143 6.508346 1.505928 0.000000 5.402067 7.658791 1.097158 2.158098 2.137558 3.461941 3.220608 2.792656 4.560680 4.548616 5.858000 4.993556 6.689198 7.717008 0.000000 4.831528 6.957235 1.098057 2.159147 2.151471 2.798265 2.658943 3.482412 4.077214 4.153207 5.057029 5.004010 6.216697 7.134820 1.752865 0.000000 5.539229 7.085801 2.163594 1.092459 2.862536 2.175327 4.104614 2.865795 2.760212 5.258566 4.254098 2.769409 6.812017 7.442836 2.451231 3.058373 0.000000 6.245911 7.851010 2.145232 1.097463 3.474725 2.112559 4.493084 4.112313 3.205623 5.890960 4.457065 3.826255 7.632970 8.280602 2.464524 2.431914 1.744204 0.000000 4.852871 5.985550 2.801976 2.187721 3.379656 1.089733 3.735312 4.376495 2.090008 4.944642 2.635940 3.494359 6.226586 6.602050 3.803167 2.633931 3.104399 2.518954 0.000000 2.907957 5.269755 2.728756 3.841542 2.086565 3.816360 1.089061 3.454973 4.682716 2.186000 5.243831 5.637505 4.181602 5.220440 3.471339 2.390561 4.555329 4.532918 3.518479 0.000000 4.568079 6.749501 2.785920 3.458325 2.142212 4.398029 3.192593 1.095539 4.907913 3.780935 6.203188 4.749060 5.525400 6.585527 2.579543 3.761905 3.058772 4.280507 5.076582 4.096106 0.000000 3.988023 5.633280 2.837279 2.824645 2.151899 3.277865 3.188023 1.093621 3.400452 3.760525 4.650779 3.082286 5.018902 5.737203 3.192744 3.842510 2.321332 3.847177 4.131426 4.093655 1.772268 0.000000 3.108043 5.168636 3.519495 4.131172 2.202512 4.512746 2.647582 1.091061 4.723870 2.602858 5.725207 4.599942 3.882908 4.903810 3.792954 4.336938 3.883040 5.158833 5.113109 3.731810 1.758265 1.745036 0.000000 2.062887 4.587846 4.610484 5.734701 3.353723 5.681162 2.115272 3.996713 6.193928 1.097020 6.615229 6.841868 2.617275 4.004327 5.142868 4.590747 6.160241 6.600234 5.573097 2.358422 4.628692 4.807813 3.596922 0.000000 2.079375 4.603022 4.290977 5.284330 2.806353 5.431283 2.168871 2.757353 5.780846 1.093948 6.452306 6.054625 2.588835 3.996150 4.681763 4.686739 5.400247 6.266415 5.665120 3.056565 3.346534 3.588088 2.049160 1.758605 0.000000 4.595650 4.053426 5.320661 4.557750 5.023260 3.189746 5.130711 5.285392 2.146030 5.528985 1.095044 2.785483 5.481356 5.083661 6.327067 5.579779 4.789712 5.258448 3.397584 5.338138 6.278571 4.655529 5.507593 6.331836 6.118046 0.000000 5.111621 5.095712 4.876034 4.108926 4.976481 2.608159 5.047982 5.672343 2.174021 5.790924 1.095123 3.483416 6.222187 6.053219 5.922212 4.825377 4.687753 4.538363 2.295608 4.918279 6.585601 5.199572 6.121083 6.438171 6.565110 1.767409 0.000000 6.164210 5.821615 5.691121 4.555929 5.847627 3.191096 6.205294 6.172445 2.146492 6.903782 1.094952 2.794537 7.175736 6.855779 6.622339 5.897422 4.789962 4.927131 3.389912 6.296262 7.019180 5.421440 6.638267 7.708279 7.495851 1.777731 1.767677 0.000000 6.399867 6.519348 5.236563 3.922216 5.383417 3.254464 6.190124 5.133121 2.140075 6.894953 2.758284 1.095375 7.394675 7.312276 5.882827 5.877391 3.533526 4.392886 4.125878 6.640892 5.751210 4.118498 5.663358 7.899408 7.136552 3.100867 3.772635 2.576550 0.000000 5.691376 6.485943 3.930003 2.769606 4.057151 2.728104 5.087046 3.610069 2.186417 5.871789 3.491496 1.091064 6.765949 7.025325 4.408186 4.777661 2.061199 3.425058 3.806129 5.681082 4.079849 2.579684 4.270072 6.908013 5.960151 3.808230 4.340572 3.785987 1.756985 0.000000 4.900307 5.055260 4.756126 3.854115 4.408968 3.213703 5.062873 3.956075 2.140058 5.484285 2.807208 1.095152 5.771306 5.718761 5.463694 5.489584 3.456353 4.691453 4.100678 5.693427 4.742184 2.975409 4.230835 6.529576 5.633406 2.620309 3.802824 3.191827 1.774723 1.763282 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2.766358 5.046306 2.658770 3.446204 2.115359 3.157381 1.098105 3.530140 3.478576 2.194298 4.053198 4.114626 4.039408 5.001008 3.625977 2.371009 4.068648 4.300635 3.304012 0.000000 4.954129 7.476012 2.897075 3.920412 2.170637 4.997796 3.253762 1.107953 5.475367 3.879660 6.811987 5.163408 6.044367 7.243669 2.604471 3.728181 3.676595 4.579934 5.719101 4.158164 0.000000 4.519140 6.598709 2.766255 3.037311 2.166511 4.022790 3.302268 1.107553 4.267339 3.950391 5.697363 3.683325 5.695397 6.605756 2.810512 3.831315 2.392639 3.827723 4.965223 4.176407 1.775356 0.000000 3.591823 5.988321 3.531368 4.236063 2.203841 4.873602 2.745903 1.102277 4.896314 2.764488 6.082756 4.267443 4.521070 5.674336 3.762420 4.345276 3.860811 5.177455 5.725426 3.832054 1.787698 1.783838 0.000000 2.125024 4.693990 4.613970 5.541215 3.358459 5.352999 2.164343 4.032001 5.234855 1.113398 5.638965 5.289031 2.612803 4.032623 5.345075 4.595538 5.823190 6.519504 5.692628 2.504078 4.580505 4.935981 3.653097 0.000000 2.134310 4.776703 4.288037 5.093329 2.777978 5.202595 2.188739 2.780904 4.997313 1.109359 5.751258 4.588963 2.775456 4.173520 4.867611 4.697878 5.037552 6.137054 5.854657 3.125545 3.434620 3.607861 2.066315 1.801826 0.000000 3.363946 2.856190 5.188586 4.595790 4.902316 3.243840 4.250874 5.855113 2.164880 4.465851 1.107743 2.778320 4.163628 3.789293 6.268881 5.211324 4.865995 5.394780 3.463609 3.896665 6.878878 5.861898 5.923724 5.036540 5.259624 0.000000 4.670486 4.630694 4.924632 4.156110 5.164550 2.643986 4.717378 6.336845 2.187876 5.405567 1.104516 3.508488 5.681947 5.502652 5.962496 4.716107 4.716377 4.642452 2.333655 4.083186 7.236114 6.292317 6.695554 5.914918 6.288885 1.798895 0.000000 4.916910 4.200184 5.687444 4.632432 5.755125 3.247189 5.460577 6.598222 2.180184 5.924846 1.108674 2.838931 5.781322 5.294654 6.669971 5.800562 4.796776 5.185742 3.450784 5.138307 7.607492 6.324457 6.828318 6.626102 6.609962 1.777106 1.792417 0.000000 4.407249 4.254569 5.072165 4.001336 4.840296 3.315587 4.944957 5.096661 2.170459 5.271256 2.767564 1.108077 5.325852 5.096784 5.861501 5.665728 3.553166 4.758876 4.197972 5.164175 6.141930 4.552010 5.202338 6.260496 5.538279 3.053746 3.803874 2.606837 0.000000 4.021926 4.970073 3.643736 2.769505 3.368987 2.740658 3.845783 3.418279 2.202069 4.391385 3.517654 1.102965 5.187803 5.469859 4.291027 4.455107 2.078713 3.656413 3.831185 4.305724 4.414700 2.782290 3.682503 5.468244 4.493282 3.820695 4.370047 3.831483 1.790481 0.000000 2.658764 3.182900 4.365180 3.830741 3.679404 3.221229 3.493096 4.001741 2.151058 3.551412 2.825762 1.107202 3.642607 3.715370 5.250139 4.918353 3.535899 4.847479 4.112252 3.853238 5.106921 3.800592 3.897056 4.537652 3.832445 2.605193 3.814246 3.247854 1.782695 1.791385 0.000000 2.134458 3.164151 6.468804 6.981155 5.226442 6.390098 4.013252 5.758457 5.772615 2.720606 5.686764 5.620920 1.119099 2.137877 7.344827 6.501278 7.138816 8.030861 6.751610 4.180475 6.525218 6.425522 5.145110 2.400048 3.176089 4.736720 6.111699 6.459135 6.298559 6.121181 4.615349 0.000000 2.139689 3.175691 6.447198 6.846870 5.050645 6.463130 4.168538 5.124395 5.727417 2.769858 5.931664 5.115862 1.119054 2.139197 7.217196 6.776529 6.724284 7.950975 7.086681 4.723631 5.939200 5.645733 4.287876 2.997412 2.637531 5.064928 6.616803 6.567305 5.711662 5.434567 4.033123 1.788220 0.000000 3.432048 2.069659 8.018988 8.104239 6.846582 7.291309 5.816064 7.195621 6.269994 4.647118 5.873076 5.815000 2.208298 1.123328 8.956059 8.199727 8.067085 9.167262 7.753851 6.000841 8.129656 7.561398 6.504120 4.729241 4.912404 4.805748 6.518209 6.261273 6.075484 6.506328 4.763465 2.496389 2.485835 0.000000 0.7986490 0.4496969 0.3268854 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= 174 174 174 175 175 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7279 LenP2D= 23973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.72D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.442073856813 -618.567367875674 -0.125294018860 -618.702685551781 -0.135317676107 -617.941361554345 0.761323997436 -618.723151973115 -0.781790418770 -618.804303202703 -0.081151229587 -618.804848099561 -0.000544896858 -618.804978585322 -0.000130485761 -618.804982480474 -0.000003895152 -618.805183904615 -0.000201424141 -618.805183733417 0.000000171198 -618.805184328205 -0.000000594788 -618.805184390249 -0.000000062044 -618.805184418728 -0.000000028479 -618.805184420122 -0.000000001394 -618.805184420295 -0.000000000173 -618.805184420308 -0.000000000012 -618.805184420310 -0.000000000002 -618.805184420 18 6.164800078186e+02 -3.224415121547e+03 1.098078514614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.69059100e-01 -1.27040872e+00 5.74154630e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 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 -0.005093068 0.030199832 -0.001361930 -0.019719973 0.029219289 -0.008419454 0.009812157 -0.003602209 -0.006943344 -0.003824985 0.004148955 -0.001521954 0.002020696 -0.000726643 0.018114110 -0.005266817 -0.009038809 -0.000090497 -0.001439743 -0.005407891 -0.016997254 -0.003826257 -0.000804733 0.003492151 0.002521214 0.005722481 -0.000147380 -0.012822027 -0.018168172 -0.006639261 0.000055974 -0.000967057 -0.002054617 -0.001569315 -0.001989140 0.000854542 -0.000475769 0.007061352 -0.001676966 0.006801529 -0.014223064 0.003382262 -0.004098025 -0.006626480 0.004172317 0.001441039 0.000047992 -0.006608247 -0.000101705 0.002676013 0.007774039 -0.007980555 -0.003853602 -0.002846992 0.002458372 -0.000455538 -0.007530580 -0.000286263 0.000969366 -0.007688823 -0.005861465 -0.005003263 0.005243059 -0.005320762 0.005576885 0.003210302 0.007525089 0.000278750 -0.001280969 0.007141221 -0.007313677 -0.006900157 0.000066482 -0.005067610 0.011991916 0.006641242 0.004371257 0.002692897 0.000684531 -0.002217671 -0.005177720 -0.003053643 0.008645869 0.001525981 -0.002703519 0.007614373 0.002716858 -0.003126780 -0.006975692 0.002731655 0.006413872 0.003854878 0.004258854 0.012966316 -0.008363815 -0.004193064 0.007691739 -0.007075489 0.011906619 0.012329197 -0.002506738 0.004011646 0.030199832 0.007770180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -618.819670911712 -618.819704141374 -0.000033229662 -618.819665874951 0.000038266423 -618.819664238787 0.000001636164 -618.819666686192 -0.000002447405 -618.819666657187 0.000000029004 -618.819666733786 -0.000000076599 -618.819666737929 -0.000000004142 -618.819666738472 -0.000000000543 -618.819666738503 -0.000000000032 -618.819666738500 0.000000000003 -618.819666739 11 6.155944873704e+02 -3.262226478756e+03 1.117639257976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 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 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 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13244 0.85930 0.94862 0.92384 1.01944 1.02713 1.35055 0.24994 0.27189 0.46935 1.13259 0.85911 0.98398 0.86381 1.21546 1.21057 0.92506 0.31663 0.32206 0.34080 1.17431 0.81417 0.72490 0.68387 0.86892 0.87416 0.91422 0.12510 0.14288 0.20018 1.17431 0.81420 0.72570 0.65025 0.89372 0.84938 0.91204 0.18146 0.08583 0.18607 1.17451 0.81402 0.76144 0.37220 0.90638 0.76106 0.86543 -0.08973 0.15589 -0.16797 1.17442 0.81410 0.74658 0.49501 0.83816 0.86028 0.89325 0.18402 0.11914 0.19733 1.17439 0.81405 0.74951 0.50898 0.87875 0.81238 0.91391 0.01281 0.23428 0.19832 1.17420 0.81429 0.72275 0.73682 0.92982 0.91555 0.88331 0.25825 0.22315 0.17014 1.17451 0.81408 0.76236 0.36154 0.80016 0.85883 0.87237 0.08095 0.01761 -0.16973 1.17443 0.81412 0.74435 0.65398 0.93074 0.70313 0.95157 0.12805 0.05608 0.20286 1.17422 0.81430 0.72441 0.73435 0.93064 0.89353 0.89957 0.24103 0.18713 0.20323 1.17420 0.81427 0.72245 0.74183 0.93365 0.91841 0.87633 0.24741 0.21140 0.16362 1.17437 0.81419 0.74918 0.59753 0.76346 0.90679 0.94318 0.05716 0.07241 0.16798 1.17468 0.81400 0.79921 0.46025 0.92471 0.89457 0.64545 0.10115 0.07805 0.17018 0.51303 0.29453 0.51391 0.26765 0.51534 0.28154 0.51309 0.27967 0.51693 0.27263 0.51444 0.25659 0.50765 0.26352 0.50810 0.26364 0.51316 0.26474 0.51365 0.29425 0.51653 0.28163 0.50402 0.23650 0.51241 0.27489 0.50813 0.28424 0.50858 0.28463 0.51448 0.28081 0.50244 0.22725 0.50388 0.28779 0.50442 0.29074 0.50939 0.33334 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 O O 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 -0.252501 -0.170063 -0.522714 -0.472955 0.446785 -0.322282 -0.297372 -0.828263 0.427318 -0.359307 -0.802403 -0.803580 -0.246243 -0.062260 0.192444 0.218443 0.203116 0.207237 0.210443 0.228973 0.228833 0.228258 0.222093 0.192102 0.201839 0.259480 0.212696 0.207627 0.206793 0.204717 0.270310 0.208329 0.204833 0.157275 0.00000 1.07163342e+00 -1.36022115e+00 2.72505303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7238 -3.4573 0.6926 4.4556 -70.7772 -93.3876 -83.5170 -0.8858 1.0615 -1.2958 11.7834 -10.8270 -0.9564 -0.8858 1.0615 -1.2958 119.3312 -38.1075 -22.3374 -3.1573 -15.1503 -2.1387 12.9746 -5.9027 -0.1673 1.7493 -2271.9297 -1864.0556 -453.0874 -136.2427 -28.5762 -295.5808 67.2173 -43.2588 81.9865 -739.0756 -478.7684 -370.0577 34.6911 -24.5187 -79.7199 0 -618.8196667 7.101E-9 1.24E-5 8.7606532,-8.0495878,-0.7110653,-0.6585497,0.7891979,-0.9633705 C01 [X(C12H20O2)] 1.0716334 -1.3602212 0.2725053 @ -0.000011286 0.000027215 0.000012035 0.000007788 -0.000003290 0.000004761 -0.000006680 0.000007779 -0.000015143 -0.000007562 -0.000016902 -0.000011085 0.000000862 -0.000009812 0.000048367 0.000014955 -0.000003938 -0.000007517 0.000002702 0.000021275 -0.000036615 0.000006054 -0.000014972 0.000005726 0.000001578 0.000010332 0.000021482 0.000000400 -0.000052157 -0.000012427 -0.000030436 -0.000008077 -0.000018315 -0.000020976 -0.000008641 0.000016676 0.000008541 0.000012813 0.000005843 -0.000017240 -0.000004057 -0.000019566 -0.000007749 -0.000001979 -0.000000239 0.000006226 0.000001631 0.000004208 0.000010545 0.000011274 -0.000000585 0.000002809 0.000001797 0.000005151 0.000002567 0.000000589 -0.000003981 -0.000000822 -0.000000668 0.000007995 -0.000003672 0.000011264 0.000003010 -0.000006370 0.000003942 -0.000000307 -0.000005795 0.000004898 -0.000007149 0.000002561 0.000004834 0.000007845 -0.000004957 0.000007655 0.000003315 0.000003178 0.000008556 0.000008252 -0.000000718 -0.000000374 0.000000167 0.000018676 -0.000003573 0.000003047 0.000013241 0.000003133 -0.000002517 -0.000003928 0.000005761 -0.000006356 0.000003418 -0.000000038 -0.000016385 0.000007264 -0.000002283 -0.000004252 0.000003898 -0.000006007 -0.000001041 0.000010928 -0.000007982 0.000005600 176.12719999999996 AuxInfo=1/0/N:11,12,8,4,6,3,7,14,10,13,9,5,2,1/E:(1,2)/CRV:5.3,7.3,8.3,11.3,12.3,13.1/rA:34OO1CCC3C3C3CC3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1;s2s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000103378 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,8,4,6,3,7,14,10,13,9,5,2,1/E:(1,2)/CRV:5.3,7.3,8.3,11.3,12.3,13.1/rA:34OO1CCC3C3C3CC3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1;s2s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18499.inp" -scrdir="/scratch/" chk=000103378-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 000103378 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 16 16 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 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 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 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 (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| 0.000245 0.000074 0.079842 0.029683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.002696e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.1730446148 180 416 180 54 54 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 34 34 34 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,8,4,6,3,7,14,10,13,9,5,2,1/E:(1,2)/CRV:5.3,7.3,8.3,11.3,12.3,13.1/rA:34OO1CCC3C3C3CC3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1;s2s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798532 0.000000 4.627516 6.809460 0.000000 4.949293 6.583048 1.573664 0.000000 3.435291 5.899223 1.523525 2.570346 0.000000 4.428037 5.586104 2.570858 1.515395 3.176980 0.000000 2.405028 4.999381 2.498511 3.393686 1.364443 3.418754 0.000000 4.019414 6.429040 2.567334 3.347083 1.517558 4.218811 2.557798 0.000000 3.817329 4.434902 3.562687 2.587130 3.653237 1.365166 3.621918 4.511922 0.000000 1.493881 4.287137 3.937170 4.709383 2.570963 4.580217 1.500868 3.151245 4.393152 0.000000 4.093502 3.897128 4.817795 3.964933 4.843436 2.514221 4.449661 5.827613 1.519781 4.984367 0.000000 3.593057 4.093548 4.053937 3.160528 3.745193 2.556173 3.853863 4.107508 1.517548 4.283452 2.546639 0.000000 1.443043 2.473386 6.040499 6.382039 4.772492 5.808315 3.711406 5.168861 5.062038 2.446982 5.086706 4.699153 0.000000 2.444111 1.249222 6.952406 6.992322 5.838471 6.168765 4.832476 6.270358 5.161964 3.796710 4.833332 4.757871 1.520623 0.000000 5.546658 7.821007 1.109107 2.193461 2.172058 3.496801 3.346944 2.684419 4.535007 4.702064 5.856603 4.890136 6.922699 7.911608 0.000000 4.846444 7.000353 1.106419 2.187958 2.172010 2.736795 2.641980 3.475607 3.844811 4.137968 4.847407 4.653667 6.233884 7.141821 1.784970 0.000000 5.030160 6.571803 2.201086 1.105970 2.765734 2.176652 3.746618 3.035299 2.779397 4.861460 4.284384 2.800116 6.406250 6.979205 2.572811 3.097766 0.000000 6.029068 7.585944 2.178940 1.108840 3.491127 2.156624 4.363816 4.201314 3.368773 5.747128 4.619441 4.064007 7.465800 8.049860 2.406765 2.549395 1.774466 0.000000 4.972119 6.043808 3.000997 2.215683 3.805183 1.102148 3.869365 5.036823 2.113084 5.091686 2.679194 3.528696 6.315643 6.647554 3.901930 2.749688 3.112510 2.474825 0.000000 2.766358 5.046307 2.658770 3.446204 2.115359 3.157380 1.098105 3.530140 3.478576 2.194298 4.053199 4.114626 4.039408 5.001008 3.625977 2.371008 4.068647 4.300635 3.304012 0.000000 4.954129 7.476013 2.897074 3.920412 2.170637 4.997796 3.253762 1.107952 5.475367 3.879660 6.811987 5.163408 6.044367 7.243669 2.604471 3.728181 3.676595 4.579933 5.719101 4.158163 0.000000 4.519140 6.598709 2.766255 3.037312 2.166511 4.022790 3.302269 1.107553 4.267339 3.950391 5.697364 3.683326 5.695397 6.605756 2.810512 3.831315 2.392640 3.827722 4.965224 4.176406 1.775355 0.000000 3.591823 5.988321 3.531368 4.236064 2.203841 4.873603 2.745903 1.102278 4.896314 2.764488 6.082756 4.267443 4.521069 5.674335 3.762421 4.345276 3.860811 5.177455 5.725426 3.832054 1.787699 1.783838 0.000000 2.125024 4.693990 4.613970 5.541215 3.358460 5.353000 2.164344 4.032002 5.234855 1.113398 5.638966 5.289031 2.612802 4.032623 5.345076 4.595539 5.823191 6.519504 5.692629 2.504079 4.580505 4.935981 3.653097 0.000000 2.134310 4.776704 4.288037 5.093329 2.777978 5.202595 2.188739 2.780904 4.997313 1.109360 5.751259 4.588964 2.775456 4.173521 4.867611 4.697878 5.037552 6.137054 5.854658 3.125545 3.434620 3.607861 2.066314 1.801826 0.000000 3.363946 2.856190 5.188587 4.595791 4.902316 3.243840 4.250875 5.855113 2.164880 4.465851 1.107743 2.778320 4.163628 3.789292 6.268881 5.211324 4.865995 5.394780 3.463609 3.896666 6.878878 5.861899 5.923723 5.036541 5.259624 0.000000 4.670486 4.630694 4.924631 4.156109 5.164549 2.643984 4.717378 6.336845 2.187874 5.405567 1.104515 3.508487 5.681947 5.502652 5.962496 4.716106 4.716376 4.642451 2.333654 4.083186 7.236113 6.292317 6.695554 5.914918 6.288884 1.798895 0.000000 4.916910 4.200184 5.687444 4.632431 5.755125 3.247188 5.460577 6.598223 2.180183 5.924846 1.108673 2.838931 5.781322 5.294653 6.669971 5.800562 4.796775 5.185742 3.450784 5.138307 7.607491 6.324458 6.828318 6.626102 6.609962 1.777106 1.792416 0.000000 4.407249 4.254569 5.072165 4.001336 4.840296 3.315587 4.944957 5.096661 2.170460 5.271256 2.767564 1.108077 5.325852 5.096783 5.861501 5.665728 3.553166 4.758876 4.197973 5.164175 6.141929 4.552010 5.202338 6.260497 5.538279 3.053746 3.803874 2.606837 0.000000 4.021926 4.970073 3.643736 2.769505 3.368987 2.740658 3.845784 3.418280 2.202070 4.391385 3.517655 1.102965 5.187803 5.469859 4.291028 4.455107 2.078713 3.656413 3.831186 4.305724 4.414700 2.782291 3.682503 5.468245 4.493282 3.820695 4.370046 3.831483 1.790480 0.000000 2.658764 3.182900 4.365180 3.830741 3.679403 3.221229 3.493097 4.001741 2.151058 3.551412 2.825763 1.107202 3.642608 3.715370 5.250139 4.918353 3.535899 4.847478 4.112253 3.853239 5.106920 3.800592 3.897056 4.537653 3.832445 2.605193 3.814245 3.247854 1.782695 1.791384 0.000000 2.134458 3.164151 6.468804 6.981155 5.226443 6.390098 4.013252 5.758457 5.772614 2.720606 5.686765 5.620920 1.119100 2.137877 7.344827 6.501277 7.138816 8.030861 6.751610 4.180475 6.525218 6.425522 5.145110 2.400047 3.176090 4.736719 6.111698 6.459134 6.298559 6.121182 4.615349 0.000000 2.139689 3.175691 6.447197 6.846870 5.050645 6.463129 4.168538 5.124395 5.727416 2.769858 5.931664 5.115862 1.119053 2.139197 7.217196 6.776528 6.724284 7.950974 7.086680 4.723631 5.939200 5.645733 4.287875 2.997411 2.637531 5.064927 6.616802 6.567304 5.711662 5.434567 4.033122 1.788220 0.000000 3.432048 2.069659 8.018988 8.104239 6.846581 7.291309 5.816064 7.195621 6.269993 4.647118 5.873077 5.815000 2.208298 1.123328 8.956059 8.199726 8.067085 9.167261 7.753851 6.000842 8.129656 7.561398 6.504120 4.729241 4.912405 4.805747 6.518209 6.261273 6.075484 6.506327 4.763465 2.496389 2.485835 0.000000 C12H20O2 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 0 176.12719999999996 AuxInfo=1/0/N:11,12,8,4,6,3,7,14,10,13,9,5,2,1/E:(1,2)/CRV:5.3,7.3,8.3,11.3,12.3,13.1/rA:34OO1CCC3C3C3CC3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1;s2s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7986489 0.4496969 0.3268854 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= 7750 NPrTT= 38580 LenC2= 7279 LenP2D= 23973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.72D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.477817974152 -618.592683405821 -0.114865431669 -618.703244661370 -0.110561255549 -618.046681165581 0.656563495789 -618.757676897585 -0.710995732004 -618.817513943859 -0.059837046274 -618.819446161379 -0.001932217520 -618.819549787534 -0.000103626155 -618.819565849692 -0.000016062157 -618.819690677818 -0.000124828126 -618.819690224016 0.000000453802 -618.819691168712 -0.000000944696 -618.819691395595 -0.000000226883 -618.819691412989 -0.000000017394 -618.819691414305 -0.000000001316 -618.819691414351 -0.000000000046 -618.819691414373 -0.000000000023 -618.819691414385 -0.000000000011 -618.819691414 18 6.155944143948e+02 -3.262226329169e+03 1.117639178745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664846. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 2.35D+02 8.44D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 8.12D+01 3.07D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 1.33D-01 4.13D-02. 102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 4.36D-05 8.55D-04. 45 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 2.99D-09 5.43D-06. 3 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 2.37D-13 6.10D-08. 1 vectors produced by pass 6 Test12= 6.80D-15 1.00D-09 XBig12= 1.31D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 457 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.337 6.845 133.789 -0.124 -1.027 110.772 281.577 11.560 216.374 -2.308 3.016 193.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1943.600S 2017-07-29T23:01:06.000+02:00 -18.77630 -18.77028 -9.99858 -9.96516 -9.94880 -9.90901 -9.89121 -9.89017 -9.88767 -9.88755 -9.88605 -9.86858 -9.86118 -9.86011 -0.97014 -0.93740 -0.74254 -0.71163 -0.69482 -0.66433 -0.63969 -0.60353 -0.59605 -0.57302 -0.52792 -0.51997 -0.46700 -0.45401 -0.44338 -0.43795 -0.42129 -0.41520 -0.39584 -0.38662 -0.37637 -0.37174 -0.36137 -0.35741 -0.35402 -0.33823 -0.33109 -0.32725 -0.31135 -0.31018 -0.30915 -0.29758 -0.28896 -0.28260 -0.27024 -0.26208 -0.21735 -0.21337 -0.20511 -0.17840 -0.08149 -0.02554 0.01436 0.05750 0.07958 0.08647 0.09293 0.10689 0.11314 0.11651 0.12439 0.12638 0.12959 0.13624 0.14321 0.14987 0.15628 0.15849 0.16624 0.17123 0.17925 0.18066 0.18353 0.19098 0.19440 0.20875 0.21207 0.21573 0.22035 0.22617 0.23691 0.24444 0.24583 0.25878 0.26724 0.27492 0.28388 0.28906 0.29636 0.29989 0.30917 0.32058 0.33253 0.34020 0.34933 0.35090 0.36135 0.36479 0.36943 0.37817 0.38707 0.40132 0.40168 0.41142 0.41978 0.43049 0.44661 0.45947 0.48723 0.48883 0.50289 0.51789 0.52214 0.52987 0.54288 0.57093 0.58085 0.60848 0.62145 0.64713 0.65226 0.68422 0.69488 0.74448 0.75921 0.77106 0.79094 0.82688 0.86110 0.88442 0.89698 0.92169 0.92567 0.94052 0.95351 0.96521 0.99826 1.00236 1.02395 1.03380 1.04432 1.06665 1.07975 1.10496 1.11188 1.13039 1.13738 1.14929 1.16558 1.17376 1.20711 1.21030 1.22121 1.26029 1.29738 1.31735 1.34250 1.35451 1.39901 1.42887 1.60995 1.75233 22.37662 22.42537 22.44501 22.53320 22.58605 22.61255 22.63126 22.64808 22.67950 22.68861 22.75106 22.76419 41.47902 41.52909 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 O O 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 -0.252528 -0.170045 -0.523058 -0.473004 0.447150 -0.322119 -0.297493 -0.828191 0.427063 -0.359182 -0.802446 -0.803384 -0.246178 -0.062292 0.192506 0.218510 0.203167 0.207256 0.210441 0.228902 0.228792 0.228232 0.222079 0.192057 0.201796 0.259489 0.212710 0.207666 0.206766 0.204682 0.270281 0.208309 0.204798 0.157268 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 O O C C C C C C C C C C C C -0.252528 -0.170045 -0.112041 -0.062581 0.447150 -0.111678 -0.068591 -0.149088 0.427063 0.034671 -0.122582 -0.121655 0.166929 0.094976 0.00000 3.64704599e-01 -1.71395957e+00 -2.88970147e-02 1.69336586e+02 6.84471903e+00 1.33788632e+02 -1.24234200e-01 -1.02707359e+00 1.10771595e+02 -5.9212 -0.0005 -0.0002 0.0006 5.9665 10.6646 26.0493 46.4201 51.9755 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0787 46.3098 51.9315 60.8914 61.3932 69.5948 95.8389 135.5587 142.3869 158.4651 160.2529 203.0292 206.8292 233.7683 276.1388 303.4544 316.0111 355.8427 378.2759 398.1293 429.1075 471.5322 504.7895 525.4923 561.0695 684.0869 715.2677 740.8906 779.9922 827.7604 842.1184 866.8231 889.8798 925.4392 930.2266 954.3787 972.1441 982.5397 994.4431 996.6820 1037.1323 1044.9594 1055.1113 1075.2364 1087.5360 1100.2215 1130.1564 1152.3657 1179.1336 1190.8418 1195.7758 1228.8029 1236.5141 1289.8980 1304.3405 1320.4997 1353.7089 1358.8200 1381.7813 1388.4594 1389.1347 1395.7760 1398.4224 1436.2688 1452.8045 1457.9169 1461.5956 1465.5863 1471.8633 1474.2507 1476.0890 1484.2947 1486.2090 1660.9509 1690.6909 1693.9992 2842.9263 2875.8338 2903.0270 2926.5581 2957.7771 2965.9798 2966.7299 2969.1874 2981.9429 2993.8504 3030.8435 3035.2106 3036.0365 3042.5958 3045.2058 3068.1441 3075.9834 3085.5757 3090.8575 3115.7856 4.7889 4.3364 3.1876 3.4356 3.8919 2.9604 3.9647 2.5203 1.2311 1.2413 2.0682 1.8035 1.6027 2.0622 3.1082 2.4868 2.4384 2.7318 2.6698 2.6112 2.6090 2.2458 2.4775 2.4615 2.2743 5.5607 1.2452 2.4339 2.9824 1.3365 2.1033 2.4954 1.9414 2.0741 4.1717 1.3939 1.5435 2.3087 1.8021 1.2848 1.5365 1.8037 1.7789 5.2706 1.6742 1.6829 2.3446 1.6539 1.1397 1.2084 1.1740 1.8841 1.8114 1.2995 1.2872 1.4045 1.3946 1.4575 1.2442 1.3294 1.3171 1.3406 1.2230 1.1181 1.0521 1.0821 1.0733 1.0572 1.0930 1.0540 1.0679 1.0796 1.0878 8.0365 6.5978 6.5354 1.0776 1.0606 1.0988 1.0606 1.0366 1.0393 1.0413 1.0569 1.0614 1.0999 1.0992 1.0965 1.0964 1.0967 1.0984 1.0934 1.0970 1.0973 1.0960 1.0901 0.0018 0.0055 0.0051 0.0075 0.0086 0.0084 0.0215 0.0273 0.0147 0.0184 0.0313 0.0438 0.0404 0.0664 0.1396 0.1349 0.1435 0.2038 0.2251 0.2439 0.2830 0.2942 0.3720 0.4005 0.4218 1.5332 0.3753 0.7872 1.0691 0.5396 0.8788 1.1047 0.9058 1.0466 2.1269 0.7480 0.8595 1.3132 1.0500 0.7520 0.9738 1.1604 1.1668 3.5902 1.1666 1.2003 1.7644 1.2940 0.9336 1.0096 0.9891 1.6762 1.6318 1.2739 1.2903 1.4429 1.5057 1.5856 1.3996 1.5100 1.4975 1.5388 1.4091 1.3589 1.3083 1.3551 1.3508 1.3379 1.3951 1.3497 1.3709 1.4013 1.4156 13.0627 11.1117 11.0496 5.1315 5.1679 5.4560 5.3520 5.3429 5.3869 5.3999 5.4896 5.5605 5.8083 5.9493 5.9517 5.9542 5.9819 6.0014 6.0643 6.1153 6.1551 6.1693 6.2350 2.8557 1.8199 0.1828 6.5592 7.2109 0.4794 7.6293 3.1643 0.0369 0.9120 1.5963 0.6791 1.4797 1.0593 1.0813 2.2099 0.8701 2.8213 0.1267 0.3334 5.3494 6.2405 3.7839 8.3801 5.5614 14.0782 0.9849 3.4455 0.5440 29.2327 6.4169 10.7989 11.4701 4.9025 140.1923 0.5878 2.9738 6.2387 1.7702 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