Gaussian 09 GINC-KIMIK2023 CBGUSER 000263122 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,10,11,13,12,14,15,4,7,5,6,8,9,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s7;s1s2s8;s7;s5;s6;s5;s6;s8;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24083.inp" -scrdir="/scratch/" chk=000263122.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000263122 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 3 9 9 4 5 6 7 24 25 11 13 12 14 8 10 9 15 16 26 18 27 19 28 20 29 21 30 17 31 17 32 33 22 34 23 35 22 36 23 37 38 39 1.4693 1.3906 1.2071 1.5413 1.522 1.5214 1.4973 1.1158 1.1085 1.403 1.4006 1.4003 1.4038 1.4076 1.3999 1.4793 1.4018 1.3984 1.0878 1.3968 1.0892 1.3986 1.0885 1.3982 1.0941 1.3963 1.0937 1.3966 1.0938 1.3995 1.0909 1.0888 1.3994 1.0886 1.3978 1.0885 1.3977 1.089 1.399 1.0891 1.0886 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 7 7 24 3 3 11 3 3 12 4 4 8 7 7 9 1 1 2 7 7 16 5 5 18 6 6 19 5 5 20 6 6 21 8 8 17 10 10 17 15 15 16 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 4 5 6 5 6 6 7 24 25 24 25 25 11 13 13 12 14 14 8 10 10 9 15 15 2 8 8 16 26 26 18 27 27 19 28 28 20 29 29 21 30 30 17 31 31 17 32 32 16 33 33 22 34 34 23 35 35 22 36 36 23 37 37 20 38 38 21 39 39 120.815 108.5948 104.2862 106.6699 110.2179 115.0513 111.3579 111.3654 109.0652 110.1142 108.981 112.2183 104.8486 119.4645 120.6195 119.9121 122.0231 118.3256 119.6383 118.3212 121.97 119.7006 120.072 120.2905 119.6308 114.4674 117.8468 127.6592 119.7077 120.3375 119.9548 119.903 120.2685 119.8239 120.0218 120.6342 119.3425 119.9496 119.7166 120.3302 120.1899 119.3682 120.4407 119.765 119.4472 120.7874 120.6226 119.6329 119.7445 119.9123 119.9829 120.1048 120.1747 119.8616 119.9631 120.2313 119.788 119.9806 120.1571 119.737 120.1057 120.0639 119.8489 120.0872 119.9018 120.0097 120.088 119.8545 120.0986 120.0469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 24 24 25 25 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 4 4 10 10 4 4 8 8 7 7 15 15 7 7 9 9 7 7 26 26 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 8 8 31 31 10 10 32 32 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 9 9 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 7 7 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 4 5 6 2 8 7 24 25 7 24 25 7 24 25 11 13 11 13 11 13 12 14 12 14 12 14 8 10 8 10 8 10 18 27 18 27 20 29 20 29 19 28 19 28 21 30 21 30 9 15 9 15 16 26 16 26 1 2 1 2 17 31 17 31 17 32 17 32 22 34 22 34 23 35 23 35 22 36 22 36 23 37 23 37 16 33 16 33 15 33 15 33 20 38 20 38 21 39 21 39 18 38 18 38 19 39 19 39 -43.5424 -161.0542 81.0054 -171.6604 10.0725 53.8665 -66.4466 179.0141 167.5295 47.2164 -67.323 -65.5618 174.1251 59.5857 -166.5901 14.1334 77.0228 -102.2538 -51.9185 128.805 -145.7042 35.6128 -25.2144 156.1027 101.112 -77.571 -34.1369 146.9031 86.2258 -92.7342 -158.1014 22.9385 -178.8249 1.9503 0.4568 -178.7679 178.984 -1.7059 -0.2893 179.0208 -178.7629 1.701 -0.0968 -179.6329 178.9277 -1.4703 0.2124 179.8144 -0.2941 -179.3463 178.6903 -0.3619 179.3229 -0.7007 0.3769 -179.6468 14.115 -163.8926 -166.8265 15.1659 0.0817 179.8609 -178.9747 0.8045 -0.1154 179.8513 179.9081 -0.1252 -0.2471 -179.9508 178.9811 -0.7226 -0.0116 -179.862 179.5305 -0.3199 -0.0887 179.7795 -179.3946 0.4737 -0.2195 179.7981 -179.8172 0.2004 0.1816 -179.9279 -179.5946 0.2959 -0.1659 179.9437 179.8674 -0.023 -0.1306 -179.8927 179.5728 -0.1893 0.0054 -179.9358 179.8556 -0.0857 0.2991 -179.939 -179.5687 0.1932 0.1101 -179.9486 -179.9075 0.0337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 13089 LenP2D= 42371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.03D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00269 0.00757 0.00925 0.01429 0.01457 0.01480 0.01542 0.01781 0.02043 0.02070 0.02083 0.02089 0.02092 0.02095 0.02098 0.02100 0.02101 0.02105 0.02107 0.02108 0.02110 0.02110 0.02112 0.02114 0.02117 0.02117 0.02120 0.02122 0.02149 0.02160 0.04033 0.05106 0.05497 0.06325 0.06779 0.09139 0.10452 0.10585 0.15257 0.15832 0.15936 0.15975 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16010 0.16018 0.16118 0.18722 0.20901 0.21875 0.21971 0.21994 0.22006 0.22011 0.22620 0.23019 0.23630 0.23737 0.24393 0.25073 0.25529 0.26792 0.27338 0.28610 0.31358 0.31993 0.32417 0.32801 0.33269 0.33957 0.34383 0.34408 0.34692 0.34747 0.34920 0.34932 0.34952 0.34975 0.34980 0.34985 0.34987 0.35044 0.35178 0.35686 0.39920 0.41656 0.41679 0.41727 0.41849 0.42300 0.44404 0.44991 0.45311 0.45514 0.45624 0.45679 0.45769 0.45837 0.45883 0.45986 0.46075 0.46353 0.47231 0.89322 RFO step: Lambda=-2.69063608D-08. 1 2 0.00092686 0.00000052 0.00000029 0.00000008 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 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 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 2.87069 2.66529 2.36227 2.92930 2.90571 2.90668 2.86534 2.09349 2.08612 2.67799 2.67801 2.67554 2.68181 2.68627 2.66928 2.82293 2.67675 2.67067 2.07228 2.66934 2.07055 2.67218 2.06913 2.66937 2.06685 2.66453 2.06922 2.66246 2.06890 2.67625 2.07066 2.06927 2.67146 2.07082 2.66850 2.07076 2.67168 2.07083 2.67429 2.07035 2.07072 2.07058 2.08785 1.86929 1.83150 1.87673 1.91544 2.00263 1.95755 1.94519 1.86859 1.92558 1.91861 1.94710 1.85496 2.09561 2.10563 2.07998 2.14187 2.06649 2.07393 2.06441 2.14140 2.07697 2.10626 2.10427 2.07201 2.05896 2.05138 2.17209 2.10250 2.08711 2.09358 2.10221 2.09203 2.08880 2.10479 2.10415 2.07419 2.09953 2.08093 2.10229 2.10547 2.07781 2.09981 2.09430 2.06760 2.12127 2.09944 2.09115 2.09259 2.08888 2.09783 2.09647 2.09832 2.08896 2.09587 2.09849 2.08876 2.09592 2.10094 2.08779 2.09445 2.09847 2.08942 2.09529 2.08534 2.09854 2.09928 2.08520 2.09862 2.09936 -0.84419 -2.87944 1.31667 -2.91087 0.27069 0.97296 -1.12568 -3.13702 2.95198 0.85335 -1.15800 -1.10851 3.07604 1.06469 -2.72073 0.48886 1.55916 -1.51444 -0.68850 2.52108 -2.46063 0.72704 -0.38332 2.80435 1.81776 -1.27776 -0.59714 2.57531 1.47179 -1.63894 -2.75820 0.41425 -3.06777 0.09198 0.00683 -3.11661 3.07487 -0.09817 0.00066 3.11081 -3.09904 0.05415 -0.00371 -3.13370 3.10406 -0.05247 0.00671 3.13336 -0.00898 -3.11160 3.10292 0.00030 3.11389 -0.02880 0.00336 -3.13932 0.19541 -2.90337 -2.98444 0.19996 -0.00473 3.13010 -3.10811 0.02672 -0.00262 3.13759 3.14007 -0.00291 -0.00641 -3.13879 3.11706 -0.01532 0.00089 -3.13595 3.13108 -0.00576 -0.00863 3.12904 -3.11839 0.01928 -0.00690 3.13504 -3.13337 0.00857 0.00548 -3.13849 -3.12915 0.01007 -0.00184 -3.14106 3.14114 0.00192 -0.00155 -3.13443 3.13079 -0.00209 -0.00098 -3.13891 3.13584 -0.00209 0.00904 -3.14127 -3.12861 0.00426 0.00397 -3.14129 -3.13797 -0.00005 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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-0.00001 -0.00002 0.00004 -0.00003 0.00005 -0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00032 -0.00009 -0.00033 0.00035 0.00033 0.00031 0.00038 0.00042 0.00016 0.00023 0.00027 0.00015 0.00022 0.00026 0.00047 0.00033 0.00075 0.00061 0.00083 0.00069 -0.00132 -0.00094 -0.00141 -0.00103 -0.00155 -0.00116 -0.00028 -0.00034 -0.00048 -0.00053 -0.00040 -0.00045 -0.00011 -0.00010 0.00002 0.00003 0.00004 0.00011 -0.00010 -0.00003 0.00017 0.00027 -0.00021 -0.00011 -0.00023 -0.00016 0.00015 0.00021 0.00022 0.00002 0.00028 0.00007 -0.00003 0.00002 -0.00008 -0.00003 -0.00023 -0.00025 -0.00004 -0.00005 -0.00002 0.00002 -0.00022 -0.00017 0.00004 -0.00003 -0.00001 -0.00008 0.00003 0.00005 0.00002 0.00004 0.00011 0.00008 0.00002 -0.00002 0.00013 0.00005 0.00005 -0.00003 0.00001 -0.00008 -0.00006 -0.00014 -0.00003 -0.00004 -0.00007 -0.00008 0.00002 0.00003 0.00008 0.00009 -0.00001 -0.00002 -0.00003 -0.00004 0.00004 -0.00007 0.00008 -0.00003 -0.00007 -0.00006 0.00001 0.00002 -0.00010 0.00001 -0.00002 0.00009 2.87067 2.66532 2.36234 2.92946 2.90570 2.90661 2.86529 2.09352 2.08609 2.67798 2.67803 2.67557 2.68178 2.68634 2.66925 2.82279 2.67675 2.67070 2.07226 2.66936 2.07054 2.67216 2.06913 2.66934 2.06685 2.66457 2.06920 2.66246 2.06890 2.67621 2.07066 2.06926 2.67144 2.07082 2.66850 2.07076 2.67169 2.07082 2.67426 2.07035 2.07072 2.07057 2.08779 1.86910 1.83152 1.87698 1.91530 2.00260 1.95765 1.94516 1.86843 1.92565 1.91865 1.94716 1.85497 2.09570 2.10556 2.07996 2.14159 2.06675 2.07393 2.06435 2.14145 2.07699 2.10625 2.10425 2.07205 2.05893 2.05143 2.17207 2.10248 2.08716 2.09355 2.10221 2.09205 2.08878 2.10480 2.10410 2.07422 2.09954 2.08093 2.10229 2.10545 2.07785 2.09979 2.09430 2.06756 2.12131 2.09946 2.09114 2.09258 2.08888 2.09785 2.09645 2.09833 2.08895 2.09587 2.09848 2.08877 2.09592 2.10094 2.08780 2.09444 2.09849 2.08940 2.09529 2.08534 2.09855 2.09927 2.08520 2.09861 2.09937 -0.84451 -2.87953 1.31634 -2.91052 0.27103 0.97327 -1.12530 -3.13661 2.95215 0.85358 -1.15773 -1.10836 3.07625 1.06495 -2.72025 0.48919 1.55990 -1.51384 -0.68767 2.52177 -2.46195 0.72610 -0.38473 2.80332 1.81621 -1.27892 -0.59742 2.57498 1.47131 -1.63948 -2.75860 0.41380 -3.06788 0.09188 0.00685 -3.11657 3.07491 -0.09805 0.00056 3.11078 -3.09887 0.05442 -0.00392 -3.13381 3.10383 -0.05264 0.00686 3.13358 -0.00875 -3.11158 3.10320 0.00037 3.11385 -0.02878 0.00328 -3.13935 0.19518 -2.90362 -2.98448 0.19991 -0.00476 3.13013 -3.10833 0.02655 -0.00259 3.13756 3.14006 -0.00298 -0.00638 -3.13874 3.11708 -0.01528 0.00101 -3.13587 3.13110 -0.00578 -0.00850 3.12909 -3.11834 0.01926 -0.00690 3.13496 -3.13343 0.00843 0.00545 -3.13853 -3.12922 0.00999 -0.00182 -3.14103 3.14122 0.00201 -0.00156 -3.13445 3.13076 -0.00213 -0.00094 -3.13898 3.13592 -0.00212 0.00897 -3.14132 -3.12861 0.00428 0.00387 -3.14128 -3.13799 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.004657 0.000927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.685497e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 3 9 9 4 5 6 7 24 25 11 13 12 14 8 10 9 15 16 26 18 27 19 28 20 29 21 30 17 31 17 32 33 22 34 23 35 22 36 23 37 38 39 1.5191 1.4104 1.2501 1.5501 1.5376 1.5382 1.5163 1.1078 1.1039 1.4171 1.4171 1.4158 1.4192 1.4215 1.4125 1.4938 1.4165 1.4133 1.0966 1.4126 1.0957 1.4141 1.0949 1.4126 1.0937 1.41 1.095 1.4089 1.0948 1.4162 1.0957 1.095 1.4137 1.0958 1.4121 1.0958 1.4138 1.0958 1.4152 1.0956 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 5 3 3 3 7 7 24 3 3 11 3 3 12 4 4 8 7 7 9 1 1 2 7 7 16 5 5 18 6 6 19 5 5 20 6 6 21 8 8 17 10 10 17 15 15 16 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 4 5 6 5 6 6 7 24 25 24 25 25 11 13 13 12 14 14 8 10 10 9 15 15 2 8 8 16 26 26 18 27 27 19 28 28 20 29 29 21 30 30 17 31 31 17 32 32 16 33 33 22 34 34 23 35 35 22 36 36 23 37 37 20 38 38 21 39 39 119.6248 107.1025 104.9371 107.5287 109.7467 114.7424 112.1595 111.4511 107.0624 110.3276 109.9283 111.5608 106.2812 120.0696 120.6436 119.1738 122.7203 118.401 118.8274 118.2819 122.6931 119.0019 120.6797 120.5658 118.7177 117.9697 117.5355 124.4514 120.4641 119.5828 119.953 120.4479 119.8647 119.6793 120.5954 120.5588 118.8426 120.2941 119.2285 120.4526 120.6347 119.0497 120.31 119.9943 118.4649 121.5396 120.2891 119.8141 119.8967 119.6838 120.197 120.1191 120.2251 119.6885 120.0843 120.2349 119.6769 120.0876 120.375 119.6216 120.003 120.2333 119.7152 120.0516 119.481 120.2372 120.2799 119.4731 120.242 120.2846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 24 24 25 25 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 4 4 10 10 4 4 8 8 7 7 15 15 7 7 9 9 7 7 26 26 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 8 8 31 31 10 10 32 32 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 1 1 1 1 1 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 9 9 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 7 7 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 4 5 6 2 8 7 24 25 7 24 25 7 24 25 11 13 11 13 11 13 12 14 12 14 12 14 8 10 8 10 8 10 18 27 18 27 20 29 20 29 19 28 19 28 21 30 21 30 9 15 9 15 16 26 16 26 1 2 1 2 17 31 17 31 17 32 17 32 22 34 22 34 23 35 23 35 22 36 22 36 23 37 23 37 16 33 16 33 15 33 15 33 20 38 20 38 21 39 21 39 18 38 18 38 19 39 19 -48.3682 -164.9798 75.4397 -166.7806 15.5096 55.7465 -64.4965 -179.7383 169.1363 48.8932 -66.3485 -63.513 176.2439 61.0022 -155.8861 28.0095 89.3332 -86.7712 -39.4484 144.4472 -140.9837 41.6561 -21.9625 160.6774 104.1499 -73.2102 -34.2135 147.5545 84.3274 -93.9045 -158.0333 23.7347 -175.7704 5.27 0.3912 -178.5684 176.177 -5.6247 0.038 178.2363 -177.5619 3.1027 -0.2125 -179.5479 177.8495 -3.0065 0.3846 179.5285 -0.5144 -178.2817 177.7844 0.017 178.4125 -1.65 0.1927 -179.8698 11.1962 -166.3509 -170.9958 11.4571 -0.2712 179.3418 -178.0818 1.5312 -0.1502 179.7706 179.9126 -0.1666 -0.3673 -179.8392 178.5942 -0.8777 0.0513 -179.6766 179.3979 -0.33 -0.4944 179.2809 -178.6705 1.1048 -0.3956 179.6243 -179.5288 0.4911 0.3137 -179.8223 -179.2871 0.5768 -0.1054 -179.9694 179.9739 0.1099 -0.0888 -179.5895 179.381 -0.1197 -0.0563 -179.8462 179.6704 -0.1195 0.5182 -179.9813 -179.2563 0.2442 0.2274 -179.9828 -179.7926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,10,11,13,12,14,15,4,7,5,6,8,9,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s7;s1s2s8;s7;s5;s6;s5;s6;s8;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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3.914105 5.407188 2.176653 7.883578 5.555577 8.004401 7.121849 3.435418 1.095744 2.180197 9.146627 6.278863 9.254025 7.696663 9.773025 7.325530 5.214868 4.831378 2.505574 7.588107 4.906809 7.802222 7.697968 4.356172 0.000000 5.897042 4.974527 6.172656 5.453790 7.647474 6.244462 3.938698 3.440909 4.679064 3.445624 8.585317 6.149866 8.259742 6.937457 2.176242 2.181978 1.095009 9.915767 6.757224 9.636922 7.477357 10.393622 7.400012 5.904433 5.979654 4.349865 8.411688 5.918287 7.801825 7.295372 2.532411 2.511846 0.000000 5.828916 8.094092 4.733448 5.373623 3.445602 4.996940 6.823573 7.562569 7.155990 7.680798 2.174738 5.355071 3.919640 5.421157 8.944930 9.040186 9.607226 1.095832 6.064973 3.437541 6.124497 2.180005 6.422416 5.469189 4.982307 7.431194 2.497871 5.453852 5.013066 5.555776 9.591013 9.772843 10.687627 0.000000 5.805302 6.998398 4.766692 5.033539 5.601887 3.446708 5.057949 5.568869 6.046503 5.201571 5.304028 2.175936 6.998088 3.915728 6.156595 5.819242 6.270141 6.505736 1.095801 7.945400 3.437556 7.740172 2.178604 6.117803 4.648099 5.214412 4.340012 2.484815 7.464740 5.010648 6.810731 6.263091 6.992817 6.629061 0.000000 4.751137 6.472076 4.740030 5.360453 3.443806 5.903445 6.646230 6.879553 5.982001 7.834063 3.916329 6.989090 2.174031 6.175651 8.216292 9.027915 9.199480 3.436968 8.119679 1.095835 7.428873 2.179240 8.317926 4.766998 5.729834 7.960065 5.011742 7.142877 2.508623 5.625265 8.580001 9.952964 10.225247 4.345973 8.998809 0.000000 4.842078 5.627513 4.713032 6.004409 5.233240 3.447070 6.226739 5.883359 5.289717 7.185986 5.340257 3.916020 6.161646 2.172528 6.582858 7.763832 7.492869 6.338866 3.436624 7.038306 1.095583 7.125467 2.180798 6.840840 6.303404 7.696040 4.948095 5.010762 6.412655 2.505709 6.649610 8.632337 8.196028 6.724967 4.346094 7.865738 0.000000 6.075821 8.167793 5.473740 6.115858 3.938124 6.247700 7.597840 8.137521 7.447449 8.630616 3.443953 7.013287 3.445663 6.552097 9.550253 9.970032 10.384210 2.181601 7.944111 2.182163 7.539696 1.095780 8.186040 5.784486 6.055147 8.508038 4.345134 7.129256 4.351816 6.279810 10.069044 10.796138 11.465469 2.514802 8.673112 2.514283 8.004609 0.000000 6.103992 7.019876 5.478102 6.328298 6.182843 3.941438 6.390199 6.411559 6.394789 6.913479 5.963334 3.444189 7.432664 3.443064 6.953661 7.412753 7.432779 7.057070 2.180175 8.330964 2.183396 8.174116 1.095702 7.363000 6.268330 7.206918 5.156875 4.336377 7.835630 4.350175 7.266196 8.036420 8.069334 7.201516 2.513314 9.313782 2.516379 9.062712 0.000000 0.3757133 0.2134714 0.1786915 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= 255 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 13045 LenP2D= 42121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.37D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -958.655035783722 -958.658948314406 -0.003912530683 -958.849482825933 -0.190534511527 -958.400881782105 0.448601043828 -958.985258591152 -0.584376809047 -959.015825248639 -0.030566657488 -959.017849099526 -0.002023850886 -959.017914859876 -0.000065760350 -959.017926397768 -0.000011537892 -959.018023967891 -0.000097570123 -959.018024336983 -0.000000369092 -959.018024350528 -0.000000013545 -959.018024585954 -0.000000235425 -959.018024602867 -0.000000016913 -959.018024603887 -0.000000001020 -959.018024604080 -0.000000000192 -959.018024604070 0.000000000010 -959.018024604070 0.000000000000 -959.018024604 18 9.552224888445e+02 -5.887717757490e+03 2.145686388863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42044137e-01 -5.23171058e-01 -1.81226624e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006813731 0.005222848 -0.000876627 0.028783957 0.016774646 0.062903531 -0.004685854 0.002834940 -0.004522682 -0.008988593 0.007049365 -0.008822829 0.005059485 -0.004085431 -0.001043371 0.002233622 0.006297746 -0.003867823 -0.004212570 -0.002417244 -0.005214672 -0.001553031 -0.000969828 0.002169250 -0.014331567 -0.010724057 -0.039944508 -0.000530751 0.000310746 -0.002598747 0.002090419 -0.003100660 -0.004300353 0.000471714 0.001476671 -0.005542838 0.005319447 0.007285854 0.008804654 -0.003809897 0.003826761 0.008838071 0.004999983 0.000808974 0.010640248 0.007420518 -0.000252840 -0.010532207 0.009321254 -0.000475136 0.004391686 -0.005167727 -0.003846953 -0.007413555 0.002348017 -0.005202111 -0.007907076 -0.003567064 0.005853180 0.005074770 -0.002044896 -0.002843116 0.008390252 -0.010805476 0.002778990 -0.000799111 0.001179110 -0.010840314 -0.000038006 -0.001696693 -0.004624377 0.003011627 0.001959204 0.000521862 0.002476175 -0.002684009 -0.000251415 -0.004843265 0.001635064 -0.003561592 -0.002231522 0.001206107 0.001386080 -0.003834016 -0.000454733 -0.001251241 -0.001032659 0.000144475 0.000203177 0.000289511 -0.000966852 0.000254972 0.001167340 0.002431413 -0.000317929 -0.002466633 0.004167692 -0.000350577 0.000616004 -0.002885466 -0.002157854 -0.003438925 0.001462303 -0.002800285 -0.003984951 -0.001901920 0.003077515 0.002821638 -0.000786078 -0.002036539 0.003828759 -0.004979570 0.001080888 -0.000348099 0.000632694 -0.004935715 0.000180959 0.062903531 0.008823566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.029050525216 -959.029074011562 -0.000023486347 -959.029073828132 0.000000183430 -959.029074109109 -0.000000280977 -959.029074137242 -0.000000028133 -959.029074149230 -0.000000011987 -959.029074149535 -0.000000000305 -959.029074149532 0.000000000002 -959.029074149534 -0.000000000001 -959.029074150 9 9.541225836097e+02 -5.843688575417e+03 2.124342193618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798004 -18.753129 -10.026450 -9.990257 -9.937824 -9.931070 -9.926295 -9.923851 -9.923501 -9.922330 -9.921616 -9.921312 -9.920558 -9.914262 -9.913022 -9.912186 -9.910440 -9.909702 -9.909090 -9.908883 -9.908384 -9.907179 -9.905295 -0.996939 -0.929012 -0.802101 -0.791214 -0.778107 -0.742183 -0.713371 -0.700091 -0.681290 -0.679901 -0.675687 -0.655535 -0.606540 -0.589199 -0.558614 -0.555195 -0.546826 -0.542172 -0.530251 -0.495640 -0.486620 -0.475250 -0.459098 -0.444219 -0.433242 -0.420360 -0.415364 -0.406034 -0.402309 -0.398112 -0.393106 -0.385076 -0.381627 -0.380283 -0.375623 -0.370360 -0.365055 -0.363003 -0.340867 -0.329565 -0.328782 -0.324907 -0.317100 -0.313608 -0.310478 -0.303146 -0.302222 -0.279443 -0.256502 -0.243512 -0.240272 -0.230748 -0.229941 -0.227809 -0.224874 -0.218499 -0.090589 -0.057084 -0.049205 -0.043936 -0.041736 -0.036875 -0.001344 0.045350 0.075009 0.082586 0.085487 0.089584 0.096627 0.103321 0.105371 0.118936 0.120279 0.126262 0.130107 0.131337 0.137628 0.139124 0.141221 0.149710 0.153589 0.155510 0.162941 0.167704 0.176929 0.185755 0.192728 0.198937 0.206349 0.212658 0.214754 0.222372 0.224882 0.232100 0.237977 0.248107 0.253157 0.258451 0.262409 0.268334 0.274218 0.275781 0.288067 0.289223 0.296046 0.301837 0.302168 0.312446 0.318025 0.332329 0.333593 0.335555 0.340871 0.344715 0.351483 0.352932 0.358909 0.361593 0.364269 0.366017 0.366816 0.373195 0.376786 0.382845 0.390345 0.394906 0.396842 0.405208 0.407884 0.412321 0.416042 0.420528 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0.51585 0.25636 0.51561 0.25449 0.51579 0.25506 0.51565 0.25400 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275205 -0.225483 0.085989 -0.697563 0.382406 0.375474 0.482836 0.059409 0.111265 -0.439497 -0.392063 -0.402700 -0.389451 -0.347674 -0.355089 -0.221320 -0.234573 -0.234767 -0.243839 -0.225084 -0.236315 -0.241492 -0.239045 0.268641 0.243202 0.241922 0.253473 0.237966 0.274417 0.269204 0.275500 0.232807 0.236562 0.226181 0.226722 0.227793 0.229896 0.229149 0.230346 0.00000 4.79822693e-02 -5.12516837e-01 -1.93584470e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1220 -1.3027 -4.9204 5.0914 -117.9072 -125.9717 -135.5453 -3.0202 -7.1202 -3.5304 8.5676 0.5030 -9.0706 -3.0202 -7.1202 -3.5304 27.8250 -31.5973 -41.1747 -17.7824 30.2607 -21.4860 0.6596 -23.2580 11.9484 -12.6847 -4571.1112 -2328.0901 -1333.3752 -35.1600 74.0269 -45.4788 -7.5948 -64.4758 -80.7896 -1349.1729 -1069.5067 -622.9623 19.9338 -37.8153 13.7740 0 -959.0290741 5.518E-9 1.325E-5 6.3697808,0.3739905,-6.7437713,-2.2454152,-5.2937223,-2.6247897 C01 [X(C21H16O2)] 0.0479823 -0.5125168 -1.9358447 @ 0.000009650 0.000036431 -0.000014131 0.000013206 0.000000177 0.000011823 -0.000013334 -0.000071639 0.000019742 0.000034447 0.000002127 -0.000013000 0.000006487 0.000019283 -0.000015582 -0.000003566 0.000019280 0.000045882 -0.000006489 -0.000001492 -0.000024613 -0.000016098 0.000012743 0.000048458 0.000010644 -0.000009029 -0.000036601 -0.000023333 -0.000007009 -0.000009912 0.000001024 -0.000003778 0.000000286 -0.000010468 -0.000002454 -0.000021739 -0.000005047 -0.000004849 0.000008105 0.000003581 0.000008868 -0.000000394 0.000005122 0.000003128 -0.000012947 0.000008128 0.000002216 0.000009072 -0.000001098 -0.000004653 -0.000013343 -0.000004672 -0.000000187 0.000002852 0.000001433 0.000001413 -0.000002171 0.000002150 0.000006122 -0.000001061 -0.000001089 -0.000017734 -0.000007749 0.000000280 -0.000004561 0.000003619 0.000001624 0.000005652 0.000016682 -0.000009907 0.000005248 0.000000224 -0.000002423 0.000004056 -0.000000244 0.000004109 -0.000002632 0.000001346 -0.000002308 0.000000989 0.000003546 -0.000002981 0.000003607 0.000004126 0.000000490 0.000002734 -0.000003886 0.000000981 -0.000004149 -0.000002311 -0.000000692 0.000000908 -0.000003915 -0.000001475 -0.000004567 -0.000005337 -0.000001061 0.000001728 -0.000008318 -0.000001084 -0.000000290 0.000006866 -0.000002218 -0.000002758 0.000005451 0.000001072 -0.000000430 -0.000000818 0.000005012 0.000003590 0.000003054 0.000001563 0.000000614 0.000003714 -0.000001663 0.000001297 0.000003223 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,10,11,13,12,14,15,4,7,5,6,8,9,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s7;s1s2s8;s7;s5;s6;s5;s6;s8;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000263122 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,10,11,13,12,14,15,4,7,5,6,8,9,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s7;s1s2s8;s7;s5;s6;s5;s6;s8;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24840.inp" -scrdir="/scratch/" chk=000263122-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 000263122 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000034 0.056120 0.015271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.100970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1806.1946510512 262 616 262 79 79 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 39 39 39 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 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,10,11,13,12,14,15,4,7,5,6,8,9,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s7;s1s2s8;s7;s5;s6;s5;s6;s8;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281603 0.000000 1.519104 3.653860 0.000000 2.468919 4.132618 1.550121 0.000000 2.424076 4.700317 1.537633 2.525430 0.000000 2.465986 4.159230 1.538151 2.600895 2.552332 0.000000 2.881424 3.683710 2.533985 1.516274 3.870875 3.120630 0.000000 2.483712 2.430422 2.874174 2.522359 4.307248 3.340959 1.421514 0.000000 1.410412 1.250060 2.532814 2.902613 3.748974 3.151247 2.533616 1.493828 0.000000 4.292380 4.859895 3.806536 2.570606 5.063194 4.164842 1.412523 2.441918 3.818039 0.000000 3.729626 6.002629 2.560508 3.357348 1.417134 2.971872 4.758889 5.403872 5.011186 5.752102 0.000000 3.717742 5.212478 2.593228 3.001019 3.548295 1.415835 3.300118 3.846548 4.143076 3.896970 3.573011 0.000000 2.740708 4.771355 2.567862 3.341199 1.417143 3.795824 4.611903 4.861951 4.055319 5.862371 2.444275 4.910889 0.000000 2.843785 4.181653 2.540948 3.879164 3.218828 1.419151 4.280993 4.105067 3.518376 5.387215 3.603702 2.440537 4.237407 0.000000 3.763659 2.898169 4.258400 3.835000 5.716148 4.491352 2.464748 1.416474 2.504265 2.826721 6.785861 4.793183 6.244633 5.105165 0.000000 5.136317 5.107853 4.930744 3.861459 6.300834 5.127774 2.452902 2.818364 4.311489 1.413260 7.061225 4.826658 7.048067 6.177887 2.442722 0.000000 4.927722 4.300790 5.115779 4.358847 6.577668 5.266767 2.843699 2.446791 3.802399 2.453954 7.509561 5.217527 7.213749 6.059147 1.408913 1.416209 0.000000 4.848752 7.106921 3.862047 4.565645 2.456096 4.354919 6.035051 6.689733 6.199178 7.002956 1.412557 4.935152 2.823835 4.811719 8.092900 8.349017 8.831401 0.000000 4.844929 6.091993 3.886721 4.405694 4.736149 2.458076 4.528977 4.899609 5.171175 4.957282 4.562604 1.414055 6.101743 2.819950 5.617195 5.660564 5.963079 5.820594 0.000000 4.135022 6.101290 3.865957 4.555954 2.454228 4.951188 5.921812 6.260905 5.454881 7.096648 2.820551 5.973661 1.412570 5.298018 7.645614 8.340495 8.583006 2.442231 7.088911 0.000000 4.207482 5.232022 3.849132 5.042226 4.492659 2.457924 5.283206 5.100774 4.680770 6.194798 4.586404 2.820457 5.571516 1.410006 5.881277 6.846109 6.708068 5.716465 2.441974 6.527867 0.000000 5.016750 7.154698 4.378104 5.064352 2.842349 5.184037 6.535295 7.059586 6.389857 7.600325 2.450360 5.990721 2.452313 5.546562 8.473602 8.925228 9.313527 1.413675 6.977075 1.413792 6.598956 0.000000 5.047427 6.105918 4.382518 5.261111 5.127081 2.845739 5.392659 5.447678 5.401562 6.018706 5.000153 2.450421 6.384884 2.449552 6.117121 6.624400 6.670992 6.172107 1.412108 7.334470 1.415176 7.250980 0.000000 2.701269 4.297689 2.153578 1.107829 2.633471 3.517210 2.161353 2.997592 3.190511 3.118521 3.605024 4.068504 2.985926 4.673772 4.279194 4.360769 4.832465 4.577120 5.479771 4.111160 5.939975 4.791060 6.282136 0.000000 3.442635 5.196541 2.193271 1.103925 2.825209 2.874705 2.178986 3.426587 3.952931 2.727907 3.188221 2.830756 3.824900 4.267551 4.622821 4.125595 4.901921 4.346539 4.196042 4.835560 5.271349 5.055443 5.248656 1.769648 0.000000 4.941352 5.818030 4.173521 2.791754 5.221143 4.538287 2.174203 3.436918 4.703912 1.096602 5.694048 4.062802 6.076944 5.875950 3.923313 2.178859 3.446446 6.858059 5.119918 7.182691 6.648730 7.529699 6.333840 3.274256 2.523247 0.000000 4.121060 6.315273 2.761465 3.463010 2.180637 2.651190 4.717236 5.451178 5.258060 5.555358 1.095687 2.859922 3.438883 3.368870 6.756302 6.834892 7.359232 2.174521 3.695823 3.916034 4.103067 3.440136 4.245706 3.988262 3.074180 5.430305 0.000000 4.091837 5.612131 2.826498 2.650922 3.755834 2.186286 2.937631 3.845294 4.440348 3.238475 3.742823 1.094939 5.094953 3.440604 4.771774 4.290271 4.958128 5.062726 2.166163 6.130158 3.915192 6.122770 3.433450 3.704811 2.171402 3.171202 3.036452 0.000000 2.354550 4.026715 2.761836 3.426953 2.172144 4.103902 4.441199 4.442285 3.487068 5.748901 3.432665 5.314105 1.093727 4.479773 5.744356 6.802619 6.803947 3.917324 6.533737 2.181204 5.871844 3.445014 6.774151 2.936381 4.163187 6.117256 4.339203 5.509683 0.000000 2.520948 3.751080 2.712143 4.193836 3.155344 2.173032 4.656783 4.274511 3.319167 5.910929 3.775456 3.429989 3.840431 1.094982 5.301244 6.686466 6.427853 4.828740 3.914890 4.873852 2.178413 5.304041 3.443367 4.784726 4.763546 6.477008 3.842422 4.344349 3.942453 0.000000 4.069324 2.572446 4.858393 4.685988 6.273572 5.037537 3.444158 2.164092 2.678883 3.921118 7.416708 5.493032 6.683563 5.384879 1.094817 3.446507 2.190293 8.701497 6.203262 8.085828 6.102945 9.000672 6.486683 5.069973 5.558067 5.017703 7.441168 5.633276 6.072271 5.429582 0.000000 6.206617 6.183272 5.901329 4.744465 7.224283 6.036965 3.442754 3.914104 5.407188 2.176653 7.883578 5.555576 8.004402 7.121849 3.435418 1.095744 2.180197 9.146628 6.278863 9.254026 7.696662 9.773025 7.325530 5.214868 4.831378 2.505574 7.588107 4.906808 7.802221 7.697969 4.356172 0.000000 5.897042 4.974527 6.172656 5.453790 7.647474 6.244462 3.938698 3.440908 4.679064 3.445624 8.585317 6.149866 8.259742 6.937457 2.176242 2.181979 1.095008 9.915767 6.757224 9.636922 7.477356 10.393621 7.400012 5.904434 5.979655 4.349865 8.411689 5.918286 7.801824 7.295373 2.532411 2.511846 0.000000 5.828915 8.094092 4.733448 5.373623 3.445602 4.996940 6.823573 7.562569 7.155990 7.680798 2.174738 5.355071 3.919640 5.421157 8.944929 9.040186 9.607226 1.095832 6.064972 3.437540 6.124498 2.180005 6.422417 5.469189 4.982307 7.431194 2.497871 5.453852 5.013066 5.555776 9.591013 9.772843 10.687627 0.000000 5.805302 6.998398 4.766691 5.033538 5.601886 3.446707 5.057948 5.568869 6.046502 5.201571 5.304027 2.175935 6.998088 3.915728 6.156594 5.819241 6.270141 6.505736 1.095801 7.945401 3.437555 7.740172 2.178604 6.117803 4.648099 5.214411 4.340012 2.484815 7.464739 5.010648 6.810730 6.263090 6.992816 6.629061 0.000000 4.751137 6.472076 4.740030 5.360453 3.443806 5.903445 6.646230 6.879553 5.982001 7.834063 3.916329 6.989090 2.174030 6.175652 8.216291 9.027915 9.199480 3.436968 8.119679 1.095834 7.428873 2.179239 8.317926 4.766997 5.729834 7.960065 5.011742 7.142877 2.508623 5.625266 8.580001 9.952963 10.225246 4.345973 8.998809 0.000000 4.842078 5.627513 4.713032 6.004410 5.233240 3.447070 6.226739 5.883359 5.289717 7.185987 5.340257 3.916021 6.161647 2.172528 6.582858 7.763832 7.492870 6.338867 3.436624 7.038307 1.095583 7.125468 2.180799 6.840840 6.303405 7.696040 4.948096 5.010762 6.412655 2.505709 6.649609 8.632338 8.196027 6.724967 4.346094 7.865738 0.000000 6.075821 8.167794 5.473741 6.115859 3.938124 6.247700 7.597840 8.137521 7.447449 8.630617 3.443953 7.013288 3.445663 6.552097 9.550253 9.970033 10.384210 2.181601 7.944111 2.182163 7.539697 1.095780 8.186041 5.784487 6.055147 8.508038 4.345134 7.129257 4.351817 6.279810 10.069043 10.796138 11.465469 2.514802 8.673113 2.514283 8.004610 0.000000 6.103992 7.019876 5.478102 6.328298 6.182842 3.941437 6.390198 6.411559 6.394788 6.913478 5.963333 3.444189 7.432664 3.443064 6.953661 7.412753 7.432780 7.057071 2.180175 8.330964 2.183396 8.174116 1.095702 7.362999 6.268330 7.206917 5.156875 4.336377 7.835629 4.350174 7.266195 8.036420 8.069333 7.201515 2.513314 9.313782 2.516379 9.062712 0.000000 C21H16O2 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 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,16,17,10,11,13,12,14,15,4,7,5,6,8,9,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s7;s1s2s8;s7;s5;s6;s5;s6;s8;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3757133 0.2134714 0.1786915 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= 14535 NPrTT= 75222 LenC2= 13045 LenP2D= 42121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.37D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -958.681614698226 -958.620792982690 0.060821715536 -958.839048333817 -0.218255351127 -958.905839218559 -0.066790884742 -959.015728229929 -0.109889011370 -959.027476507778 -0.011748277849 -959.028716444186 -0.001239936408 -959.028932131334 -0.000215687147 -959.028946766737 -0.000014635404 -959.029075088223 -0.000128321486 -959.029074086346 0.000001001877 -959.029075652162 -0.000001565816 -959.029075718168 -0.000000066007 -959.029075832778 -0.000000114610 -959.029075840192 -0.000000007414 -959.029075840556 -0.000000000365 -959.029075840625 -0.000000000069 -959.029075840627 -0.000000000002 -959.029075841 18 9.541225944705e+02 -5.843688637530e+03 2.124342316168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629011. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.51D+02 8.01D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.15D+02 1.62D+00. 117 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 7.52D-01 6.23D-02. 117 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 4.25D-04 1.24D-03. 93 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.12D-07 2.72D-05. 16 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.13D-11 1.59D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.23D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.989 -12.588 197.185 3.959 -14.652 199.541 443.943 -32.351 357.151 7.976 -59.960 462.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4707.600S Tue Mar 6 22:22:13 2018 -18.79800 -18.75313 -10.02644 -9.99026 -9.93783 -9.93107 -9.92629 -9.92386 -9.92350 -9.92233 -9.92162 -9.92131 -9.92056 -9.91426 -9.91302 -9.91218 -9.91044 -9.90970 -9.90909 -9.90888 -9.90838 -9.90718 -9.90529 -0.99694 -0.92901 -0.80210 -0.79121 -0.77811 -0.74219 -0.71337 -0.70009 -0.68129 -0.67990 -0.67568 -0.65554 -0.60654 -0.58920 -0.55861 -0.55519 -0.54682 -0.54217 -0.53025 -0.49564 -0.48662 -0.47525 -0.45910 -0.44422 -0.43324 -0.42036 -0.41536 -0.40603 -0.40231 -0.39811 -0.39310 -0.38507 -0.38162 -0.38028 -0.37562 -0.37036 -0.36505 -0.36300 -0.34087 -0.32956 -0.32878 -0.32490 -0.31710 -0.31361 -0.31047 -0.30314 -0.30222 -0.27944 -0.25650 -0.24351 -0.24027 -0.23075 -0.22994 -0.22781 -0.22487 -0.21850 -0.09059 -0.05708 -0.04920 -0.04394 -0.04173 -0.03687 -0.00134 0.04535 0.07501 0.08258 0.08549 0.08959 0.09663 0.10332 0.10537 0.11893 0.12028 0.12626 0.13011 0.13134 0.13763 0.13913 0.14122 0.14970 0.15360 0.15551 0.16294 0.16771 0.17694 0.18575 0.19273 0.19894 0.20636 0.21266 0.21476 0.22238 0.22488 0.23209 0.23797 0.24811 0.25316 0.25845 0.26241 0.26834 0.27424 0.27578 0.28809 0.28924 0.29606 0.30185 0.30216 0.31246 0.31802 0.33234 0.33359 0.33557 0.34087 0.34472 0.35149 0.35293 0.35893 0.36159 0.36427 0.36601 0.36683 0.37320 0.37680 0.38285 0.39034 0.39494 0.39685 0.40520 0.40788 0.41235 0.41605 0.42054 0.42226 0.42931 0.43827 0.44337 0.44914 0.45917 0.46066 0.47295 0.47890 0.48268 0.49647 0.50240 0.51958 0.52292 0.53275 0.54807 0.55746 0.56395 0.57413 0.58866 0.59527 0.60106 0.60730 0.61327 0.61893 0.62585 0.62876 0.64839 0.65128 0.66564 0.68277 0.68426 0.70024 0.71036 0.71804 0.73108 0.74977 0.76484 0.77586 0.79532 0.81223 0.84295 0.86304 0.87647 0.89836 0.90500 0.91207 0.91845 0.92834 0.93091 0.93769 0.94609 0.96791 0.97864 0.99121 1.00602 1.01121 1.03016 1.05302 1.06144 1.06469 1.08043 1.11731 1.12433 1.13281 1.15129 1.17164 1.18534 1.19897 1.21049 1.22862 1.25850 1.26634 1.28335 1.30429 1.32129 1.36279 1.39049 1.44684 1.48550 1.50551 1.54155 1.70217 1.82479 22.26349 22.34118 22.39191 22.48627 22.54312 22.55170 22.55698 22.56066 22.56969 22.58288 22.63422 22.65724 22.67381 22.67720 22.68301 22.69265 22.70116 22.70574 22.77455 22.77770 22.78438 41.54059 41.59011 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275258 -0.225527 0.085779 -0.697680 0.382545 0.375660 0.482811 0.059367 0.111429 -0.439450 -0.392082 -0.402792 -0.389508 -0.347736 -0.355046 -0.221319 -0.234565 -0.234764 -0.243857 -0.225070 -0.236292 -0.241503 -0.239030 0.268682 0.243264 0.241921 0.253474 0.237989 0.274403 0.269224 0.275480 0.232813 0.236560 0.226187 0.226723 0.227781 0.229893 0.229158 0.230335 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C C C C C C C C C C C C C -0.275258 -0.225527 0.085779 -0.185734 0.382545 0.375660 0.482811 0.059367 0.111429 -0.197528 -0.138608 -0.164803 -0.115105 -0.078511 -0.079566 0.011494 0.001996 -0.008578 -0.017134 0.002711 -0.006399 -0.012346 -0.008695 0.00000 -9.46146932e-02 6.11958600e-01 -1.90492615e+00 2.62989474e+02 -1.25882115e+01 1.97184751e+02 3.95932992e+00 -1.46523246e+01 1.99540638e+02 -10.0664 0.0003 0.0006 0.0006 4.9158 10.0333 26.7409 35.9527 47.7570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6225 35.9265 47.7312 53.9521 66.2133 83.9287 125.8772 181.4616 208.1152 235.8109 245.0240 262.7956 284.7864 303.5461 342.0464 350.1072 400.4121 403.0418 418.2548 450.4029 476.1781 481.1093 508.8289 526.3391 576.7823 596.4188 613.7645 616.2550 623.8840 656.0322 674.2353 702.2665 703.3787 707.0987 730.8165 755.9843 766.1286 780.1954 791.5786 823.9573 852.1097 858.9409 870.7229 892.2259 910.8346 931.7706 943.8504 971.6979 979.1356 983.9581 986.3837 990.3921 991.8420 998.7742 999.7798 1003.8864 1007.1741 1025.0861 1032.6840 1042.7099 1058.7736 1086.2186 1097.6822 1101.9624 1168.2510 1172.7310 1174.6732 1175.1079 1190.4743 1195.9378 1208.0133 1210.7007 1222.2949 1255.4523 1282.8009 1317.8011 1318.9096 1329.6643 1379.5327 1380.2680 1389.5266 1434.2380 1435.6863 1444.2575 1460.2971 1478.6451 1480.0620 1484.2774 1587.4663 1590.7759 1591.4016 1610.1056 1611.6870 1613.4825 1641.7534 2993.2424 3059.0952 3122.9260 3124.3757 3125.0910 3133.3680 3134.3806 3140.1468 3145.5800 3146.6070 3154.3114 3155.8021 3159.6927 3167.8227 3170.1264 3172.4554 3.8622 4.2230 4.6382 6.2574 5.6910 4.8931 4.7978 5.5148 5.0701 4.5790 5.3232 4.8716 5.9944 4.7470 6.8926 2.8330 2.8061 2.8640 3.5526 6.0737 3.8528 3.5196 4.5880 5.9389 4.9922 4.1132 6.0006 6.4030 5.9682 5.5306 4.8527 4.9717 1.6788 1.7790 3.0757 2.2896 1.9456 2.1797 2.0689 3.8167 1.2750 1.2903 4.5042 1.4172 1.8886 1.4551 2.5542 1.5101 1.3849 1.4014 3.6789 5.3782 4.5507 1.3507 1.3339 1.3514 3.9978 2.7276 2.0749 2.2873 2.8102 1.5883 1.8187 1.9859 1.4860 1.0518 1.0589 1.0783 1.1258 1.1245 2.8009 2.2881 2.8143 2.4243 1.5751 1.3427 1.4478 1.5531 8.3005 8.5308 7.7448 2.2237 2.2121 2.4092 1.1837 2.3744 2.1973 2.1292 7.1466 6.1680 6.1206 6.0653 6.7824 6.0307 11.6834 1.0648 1.0958 1.0876 1.0847 1.0847 1.0883 1.0879 1.0896 1.0936 1.0926 1.0938 1.0958 1.0975 1.1010 1.0999 1.0976 0.0016 0.0032 0.0062 0.0107 0.0147 0.0203 0.0448 0.1070 0.1294 0.1500 0.1883 0.1982 0.2864 0.2577 0.4751 0.2046 0.2651 0.2741 0.3662 0.7259 0.5147 0.4800 0.6999 0.9694 0.9785 0.8621 1.3318 1.4327 1.3687 1.4024 1.2997 1.4446 0.4894 0.5241 0.9679 0.7710 0.6728 0.7817 0.7638 1.5267 0.5455 0.5609 2.0120 0.6647 0.9231 0.7443 1.3406 0.8401 0.7823 0.7994 2.1089 3.1081 2.6376 0.7939 0.7856 0.8024 2.3893 1.6887 1.3037 1.4652 1.8561 1.1042 1.2911 1.4208 1.1949 0.8523 0.8609 0.8773 0.9401 0.9476 2.4082 1.9760 2.4773 2.2513 1.5271 1.3738 1.4838 1.6178 9.3071 9.5757 8.8103 2.6950 2.6864 2.9608 1.4872 3.0586 2.8360 2.7637 10.6111 9.1962 9.1328 9.2642 10.3799 9.2500 18.5539 5.6208 6.0418 6.2492 6.2385 6.2413 6.2953 6.2969 6.3303 6.3754 6.3735 6.4123 6.4301 6.4558 6.5098 6.5125 6.5084 0.0340 0.4789 0.2501 1.3772 0.3166 1.1529 1.0872 0.0876 0.4451 0.5893 1.1047 0.3454 6.2726 2.0441 2.2849 2.7855 0.0276 0.3031 0.1535 0.7639 3.5038 3.0107 2.6042 4.9175 1.6027 22.9756 6.0775 0.0095 11.3628 11.0419 25.2840 14.7227 60.9003 53.2594 21.1420 28.6784 42.7892 33.9355 20.6469 2.3783 1.1505 2.0120 26.6157 2.3506 9.5734 3.0323 4.3750 6.6257 0.4310 3.3205 109.2730 9.3202 20.2929 2.0346 2.5979 1.8946 126.0185 17.0329 4.7111 40.9727 5.1472 4.3513 8.7557 53.8473 4.6226 0.5879 1.7038 1.4144 12.3272 5.7884 6.5536 5.1859 151.8831 47.1166 12.6869 3.3763 2.5028 6.6398 2.0103 0.1294 2.4532 10.0299 14.5693 18.6782 20.1994 14.0867 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