Gaussian 09 GINC-KIMIK2077 CBGUSER 000290935 EM64L-G09RevD.01 11-Apr-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 304.2561999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,19,17,18,12,13,15,14,16,11,10,9,7,8,6,3,4,5,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:41O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4s5;s2;s2;s4;s3;s6;s9;s7;s8;s7;s8;s10s12;s9;s11s18;s13;s14;s15;s16;s20s22;s21s23;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17535.inp" -scrdir="/scratch/" chk=000290935.chk nprocshared=4 mem=3GB #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 000290935 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 16 12 12 12 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 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 25 5 3 5 7 8 4 10 6 9 6 11 13 15 14 16 12 18 17 26 19 27 17 28 20 29 21 30 22 31 23 32 33 19 34 35 24 36 25 37 24 38 25 39 40 41 1.2003 1.525 1.5896 1.518 1.5173 1.4338 1.3677 1.4286 1.4006 1.4934 1.3693 1.404 1.4028 1.4069 1.4002 1.4327 1.4327 1.4344 1.0884 1.4328 1.0898 1.3764 1.0881 1.3967 1.0902 1.3948 1.0932 1.398 1.0893 1.3995 1.0894 1.0906 1.3783 1.0896 1.0905 1.3985 1.0888 1.3999 1.089 1.3977 1.0891 1.3966 1.0887 1.0879 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 5 5 7 2 2 4 3 3 6 1 1 2 4 4 5 2 2 13 2 2 14 4 4 12 3 3 17 6 6 19 9 9 17 7 7 20 8 8 21 7 7 22 8 8 23 10 10 12 9 9 19 11 11 18 13 13 24 14 14 25 15 15 24 16 16 25 20 20 22 21 21 23 2 2 2 2 2 2 3 3 3 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 24 24 24 25 25 25 5 7 8 7 8 8 4 10 10 6 9 9 2 6 6 5 11 11 13 15 15 14 16 16 12 18 18 17 26 26 19 27 27 17 28 28 20 29 29 21 30 30 22 31 31 23 32 32 12 33 33 19 34 34 18 35 35 24 36 36 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 103.2424 108.3504 114.42 111.6655 106.3067 112.5035 108.6491 132.6239 118.7125 113.1451 123.5965 123.2543 125.0338 127.4931 107.4722 107.4344 119.5155 133.047 119.8068 120.7221 119.4245 118.3485 122.259 119.3858 116.3588 116.1668 127.4734 118.7006 121.9314 119.3677 118.2507 121.888 119.8613 120.0967 118.8923 121.0104 120.2074 120.0568 119.7342 120.3029 119.4901 120.2004 120.1273 120.6641 119.2084 120.0993 120.7456 119.1537 122.5225 117.4704 120.0071 120.5262 118.7261 120.7476 122.2785 117.7248 119.9965 120.2364 119.7868 119.9768 120.1324 119.8382 120.029 120.3074 119.6798 120.0128 120.3531 119.6274 120.0192 119.6938 120.1466 120.1596 119.7206 120.0666 120.2122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 5 5 7 7 8 8 3 3 7 7 8 8 3 3 5 5 8 8 3 3 5 5 7 7 2 2 10 10 2 2 4 4 3 3 9 9 3 3 6 6 1 1 2 2 4 4 5 5 2 2 15 15 2 2 13 13 2 2 16 16 2 2 14 14 4 4 18 18 4 4 12 12 3 3 26 26 6 6 27 27 9 9 28 28 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 9 9 34 34 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 10 10 10 10 6 6 6 6 9 9 9 9 6 6 6 6 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 4 10 4 10 4 10 1 6 1 6 1 6 13 15 13 15 13 15 14 16 14 16 14 16 6 9 6 9 17 26 17 26 5 11 5 11 12 18 12 18 4 11 4 11 19 27 19 27 20 29 20 29 22 31 22 31 21 30 21 30 23 32 23 32 17 28 17 28 19 34 19 34 12 33 12 33 18 35 18 35 10 33 10 33 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 11 35 11 35 22 40 22 40 23 41 23 41 20 40 20 40 21 41 21 41 -1.9318 176.6268 -120.4638 58.0948 113.1327 -68.3087 -177.2913 2.3924 -61.0918 118.5919 61.9541 -118.3622 -91.9073 85.5936 155.0476 -27.4515 35.6019 -146.8972 -179.8591 -0.8123 -66.5963 112.4506 55.9216 -125.0315 0.8041 -179.9114 -177.9867 1.2978 -179.5442 0.2418 -1.1013 178.6846 0.8081 -179.7564 -178.4792 0.9563 -0.559 179.7707 178.6542 -1.0161 177.6627 -1.6651 -2.0109 178.6614 -0.2382 179.8486 179.0248 -0.8884 178.1377 -2.3229 0.6043 -179.8563 -178.1974 1.9704 -0.6871 179.4808 179.8696 0.8043 0.7946 -178.2706 -179.8716 -0.307 -0.8343 178.7303 -0.3197 179.9454 179.3074 -0.4275 0.4036 -179.6513 -179.2242 0.7209 0.2658 -179.8001 -179.5258 0.4083 -0.3489 179.8024 179.5661 -0.2826 0.4762 -179.4563 -179.7946 0.2729 -0.2023 179.7113 -179.7432 0.1704 -0.1933 -179.9526 178.8652 -0.8941 0.3696 -179.6126 -179.7958 0.222 0.2767 -179.9217 -179.2949 0.5068 0.2625 -179.8921 -179.6814 0.164 -0.1208 179.8467 179.9658 -0.0668 -0.3709 179.936 179.388 -0.3051 0.0372 -179.9302 -179.9806 0.0519 0.3302 -179.9772 -179.4707 0.2219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14956 LenP2D= 48250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.26D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00535 0.00670 0.01287 0.01450 0.01486 0.01677 0.01765 0.01791 0.01827 0.01894 0.01940 0.01952 0.02024 0.02032 0.02042 0.02046 0.02063 0.02081 0.02082 0.02086 0.02098 0.02109 0.02109 0.02113 0.02115 0.02117 0.02118 0.02123 0.02130 0.02134 0.02149 0.02175 0.02229 0.02272 0.03025 0.05526 0.06407 0.09820 0.12844 0.14385 0.15885 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16015 0.16027 0.16049 0.16082 0.20023 0.21273 0.21997 0.22002 0.22010 0.22061 0.22226 0.22410 0.23348 0.23472 0.23679 0.24018 0.24508 0.24881 0.25008 0.25367 0.27290 0.29211 0.30461 0.30803 0.32811 0.34454 0.34704 0.34749 0.34774 0.34830 0.34855 0.34865 0.34926 0.34936 0.34955 0.34980 0.34997 0.35036 0.35049 0.35057 0.35303 0.35350 0.37510 0.38121 0.39144 0.39565 0.40440 0.41539 0.41695 0.41823 0.42095 0.43427 0.44822 0.45235 0.45615 0.45766 0.45888 0.46153 0.46232 0.46680 0.48199 0.48402 0.50180 0.51433 0.84861 RFO step: Lambda=-5.17615143D-08. 1 2 0.00115163 0.00000066 0.00000037 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.37234 2.90815 3.02528 2.91595 2.92352 2.69150 2.63474 2.68948 2.69680 2.81387 2.64540 2.68108 2.67941 2.68508 2.67699 2.71314 2.71272 2.71973 2.06960 2.70694 2.06866 2.65173 2.07139 2.66788 2.07114 2.66413 2.06900 2.66921 2.07003 2.67279 2.06882 2.07100 2.66190 2.07245 2.07048 2.67183 2.07108 2.67477 2.07080 2.67064 2.07093 2.66868 2.07119 2.07074 2.07092 1.77656 1.92311 1.98257 1.96160 1.84400 1.96650 1.91104 2.30602 2.06607 1.97037 2.16443 2.14825 2.18109 2.22262 1.87947 1.88258 2.09479 2.30515 2.09436 2.11634 2.06940 2.07086 2.13855 2.07243 2.03394 2.02621 2.22302 2.07656 2.11802 2.08860 2.05926 2.11357 2.11034 2.08864 2.09576 2.09877 2.10832 2.08538 2.08935 2.10559 2.08147 2.09605 2.10671 2.09557 2.08085 2.10481 2.09424 2.08413 2.13655 2.06666 2.07997 2.10752 2.08726 2.08839 2.13013 2.07508 2.07795 2.09849 2.08910 2.09559 2.09981 2.08789 2.09548 2.10015 2.08857 2.09446 2.09994 2.08747 2.09577 2.08329 2.10031 2.09957 2.08371 2.09957 2.09990 -0.07134 3.05839 -2.15577 0.97396 1.90218 -1.25127 -3.05385 0.09063 -0.99688 2.14761 1.15435 -1.98435 -1.55567 1.50031 2.75944 -0.46777 0.67843 -2.54878 3.09721 -0.10091 -1.25342 1.83165 0.89470 -2.30341 0.02729 -3.13157 -3.10430 0.02002 3.13838 -0.00792 -0.01592 3.12096 0.03489 -3.14140 -3.08962 0.01728 -0.00839 3.13966 3.11422 -0.02091 3.06483 -0.03630 -0.07975 3.10231 -0.00048 -3.13745 3.09662 -0.04034 3.05925 -0.09938 0.00098 3.12554 -3.06142 0.09163 -0.00425 -3.13439 3.09866 -0.02950 0.01141 -3.11674 -3.09871 0.04487 -0.01368 3.12989 -0.00675 3.14120 3.12755 -0.00769 0.00851 -3.13755 -3.12581 0.01131 0.00144 -3.13913 -3.13552 0.00709 -0.01156 3.13834 3.12542 -0.00787 0.01030 -3.13231 -3.13766 0.00291 0.00075 3.13821 -3.12376 0.01369 -0.00199 -3.13983 3.12605 -0.01178 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-0.00002 -0.00002 0.00004 -0.00006 0.00013 -0.00008 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00004 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00008 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00050 0.00034 0.00074 0.00058 0.00096 0.00080 -0.00062 -0.00060 -0.00077 -0.00074 -0.00097 -0.00095 0.00132 0.00140 0.00147 0.00154 0.00136 0.00143 -0.00030 -0.00026 -0.00002 0.00002 -0.00019 -0.00015 -0.00022 -0.00022 -0.00009 -0.00008 0.00019 0.00011 0.00002 -0.00006 -0.00019 -0.00005 -0.00020 -0.00006 0.00007 0.00006 0.00008 0.00007 0.00053 0.00036 0.00050 0.00034 0.00000 -0.00006 0.00018 0.00012 0.00005 -0.00010 -0.00004 -0.00019 0.00000 0.00017 0.00005 0.00022 0.00008 0.00000 0.00005 -0.00004 -0.00016 -0.00014 -0.00012 -0.00010 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00004 -0.00001 0.00012 0.00007 0.00004 -0.00005 0.00010 0.00001 -0.00005 0.00000 -0.00004 0.00001 -0.00004 -0.00001 0.00011 0.00014 0.00001 0.00003 0.00010 0.00011 0.00003 0.00002 -0.00014 -0.00015 0.00013 0.00010 0.00011 0.00008 -0.00002 0.00006 -0.00007 0.00001 0.00011 0.00007 0.00008 0.00004 0.00000 -0.00006 -0.00002 -0.00008 -0.00011 -0.00006 -0.00010 -0.00006 -0.00007 -0.00001 -0.00004 0.00002 2.37246 2.90804 3.02528 2.91626 2.92330 2.69145 2.63477 2.68944 2.69681 2.81378 2.64538 2.68114 2.67930 2.68507 2.67696 2.71309 2.71270 2.71968 2.06959 2.70693 2.06863 2.65175 2.07137 2.66779 2.07114 2.66409 2.06900 2.66928 2.06998 2.67277 2.06882 2.07100 2.66189 2.07244 2.07047 2.67187 2.07107 2.67475 2.07080 2.67055 2.07093 2.66865 2.07119 2.07073 2.07091 1.77656 1.92307 1.98277 1.96141 1.84432 1.96625 1.91105 2.30608 2.06600 1.97040 2.16446 2.14819 2.18106 2.22261 1.87951 1.88255 2.09486 2.30511 2.09396 2.11672 2.06942 2.07087 2.13852 2.07245 2.03397 2.02624 2.22295 2.07662 2.11803 2.08853 2.05924 2.11360 2.11034 2.08859 2.09578 2.09880 2.10834 2.08532 2.08940 2.10556 2.08146 2.09609 2.10666 2.09570 2.08077 2.10481 2.09422 2.08415 2.13656 2.06661 2.08002 2.10753 2.08723 2.08841 2.13011 2.07506 2.07798 2.09847 2.08912 2.09559 2.09982 2.08788 2.09548 2.10019 2.08850 2.09449 2.09993 2.08746 2.09579 2.08328 2.10030 2.09960 2.08371 2.09956 2.09991 -0.07085 3.05873 -2.15503 0.97454 1.90314 -1.25047 -3.05447 0.09003 -0.99765 2.14686 1.15338 -1.98530 -1.55435 1.50171 2.76090 -0.46623 0.67979 -2.54735 3.09691 -0.10117 -1.25344 1.83166 0.89451 -2.30356 0.02707 -3.13178 -3.10440 0.01994 3.13857 -0.00781 -0.01590 3.12091 0.03470 -3.14145 -3.08982 0.01722 -0.00831 3.13972 3.11430 -0.02084 3.06535 -0.03594 -0.07924 3.10265 -0.00048 -3.13751 3.09680 -0.04022 3.05930 -0.09948 0.00094 3.12535 -3.06143 0.09179 -0.00421 -3.13417 3.09874 -0.02950 0.01146 -3.11678 -3.09887 0.04473 -0.01381 3.12979 -0.00676 3.14118 3.12755 -0.00769 0.00848 -3.13753 -3.12586 0.01132 0.00149 -3.13914 -3.13540 0.00716 -0.01152 3.13829 3.12551 -0.00786 0.01025 -3.13231 -3.13769 0.00292 0.00071 3.13820 -3.12365 0.01384 -0.00198 -3.13980 3.12615 -0.01167 0.00584 -3.13326 3.13590 -0.00320 0.00671 -3.13761 -3.13688 0.00199 0.00736 3.14072 -3.12982 0.00355 0.00085 3.13703 -3.13662 -0.00045 -0.00532 3.14088 3.13249 -0.00449 -0.00410 -3.14028 3.13499 -0.00119 0.00297 3.13996 -3.13588 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.004984 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.464467e-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 R43 R44 R45 1 2 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 25 5 3 5 7 8 4 10 6 9 6 11 13 15 14 16 12 18 17 26 19 27 17 28 20 29 21 30 22 31 23 32 33 19 34 35 24 36 25 37 24 38 25 39 40 41 1.2554 1.5389 1.6009 1.5431 1.5471 1.4243 1.3942 1.4232 1.4271 1.489 1.3999 1.4188 1.4179 1.4209 1.4166 1.4357 1.4355 1.4392 1.0952 1.4324 1.0947 1.4032 1.0961 1.4118 1.096 1.4098 1.0949 1.4125 1.0954 1.4144 1.0948 1.0959 1.4086 1.0967 1.0957 1.4139 1.096 1.4154 1.0958 1.4132 1.0959 1.4122 1.096 1.0958 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 5 5 7 2 2 4 3 3 6 1 1 2 4 4 5 2 2 13 2 2 14 4 4 12 3 3 17 6 6 19 9 9 17 7 7 20 8 8 21 7 7 22 8 8 23 10 10 12 9 9 19 11 11 18 13 13 24 14 14 25 15 15 24 16 16 25 20 20 22 21 21 23 2 2 2 2 2 2 3 3 3 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 24 24 24 25 25 25 5 7 8 7 8 8 4 10 10 6 9 9 2 6 6 5 11 11 13 15 15 14 16 16 12 18 18 17 26 26 19 27 27 17 28 28 20 29 29 21 30 30 22 31 31 23 32 32 12 33 33 19 34 34 18 35 35 24 36 36 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 101.7896 110.1863 113.5929 112.3914 105.6533 112.672 109.4944 132.1254 118.377 112.8937 124.0128 123.0857 124.9675 127.3468 107.6856 107.8637 120.0228 132.0752 119.9978 121.2574 118.5678 118.6514 122.5297 118.7417 116.536 116.0932 127.3695 118.9783 121.3534 119.6677 117.987 121.0988 120.9137 119.6701 120.0782 120.2507 120.798 119.4837 119.7112 120.6412 119.2596 120.0947 120.7057 120.0673 119.2238 120.597 119.9912 119.4117 122.4154 118.4109 119.1737 120.7523 119.5913 119.6559 122.0473 118.8931 119.0579 120.2346 119.6963 120.0686 120.3103 119.6271 120.0623 120.3295 119.6665 120.0039 120.3175 119.6034 120.0789 119.3637 120.3389 120.2967 119.3878 120.2963 120.3154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 5 5 7 7 8 8 3 3 7 7 8 8 3 3 5 5 8 8 3 3 5 5 7 7 2 2 10 10 2 2 4 4 3 3 9 9 3 3 6 6 1 1 2 2 4 4 5 5 2 2 15 15 2 2 13 13 2 2 16 16 2 2 14 14 4 4 18 18 4 4 12 12 3 3 26 26 6 6 27 27 9 9 28 28 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 9 9 34 34 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 10 10 10 10 6 6 6 6 9 9 9 9 6 6 6 6 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 4 10 4 10 4 10 1 6 1 6 1 6 13 15 13 15 13 15 14 16 14 16 14 16 6 9 6 9 17 26 17 26 5 11 5 11 12 18 12 18 4 11 4 11 19 27 19 27 20 29 20 29 22 31 22 31 21 30 21 30 23 32 23 32 17 28 17 28 19 34 19 34 12 33 12 33 18 35 18 35 10 33 10 33 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 11 35 11 35 22 40 22 40 23 41 23 41 20 40 20 40 21 41 21 -4.0877 175.2328 -123.5167 55.8037 108.9869 -71.6926 -174.9728 5.1929 -57.117 123.0487 66.1395 -113.6948 -89.1333 85.9613 158.1041 -26.8013 38.8712 -146.0342 177.4568 -5.7817 -71.8159 104.9457 51.2625 -131.9759 1.5637 -179.4255 -177.8635 1.1473 179.8159 -0.4539 -0.9121 178.8181 1.9989 -179.9887 -177.0225 0.9899 -0.4806 179.8894 178.4317 -1.1983 175.6016 -2.0798 -4.5693 177.7494 -0.0276 -179.7625 177.4234 -2.3115 175.282 -5.6942 0.0564 179.0801 -175.4067 5.2499 -0.2437 -179.5872 177.5399 -1.6902 0.6538 -178.5763 -177.5427 2.5708 -0.784 179.3295 -0.3868 179.9776 179.1951 -0.4405 0.4876 -179.7683 -179.0959 0.6482 0.0827 -179.8592 -179.6521 0.406 -0.6623 179.8134 179.0732 -0.4512 0.5904 -179.4682 -179.7746 0.1668 0.0431 179.8061 -178.9784 0.7846 -0.1141 -179.8989 179.1096 -0.6752 0.3333 -179.5235 179.6822 -0.1745 0.3768 -179.7776 -179.7361 0.1095 0.423 179.9466 -179.3209 0.2027 0.0423 179.7344 -179.7198 -0.0278 -0.3045 179.9629 179.4794 -0.2532 -0.2288 -179.921 179.6274 -0.0648 0.1744 179.9069 -179.6705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2561999999998 AuxInfo=1/0/N:24,25,20,22,21,23,19,17,18,12,13,15,14,16,11,10,9,7,8,6,3,4,5,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:41O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4s5;s2;s2;s4;s3;s6;s9;s7;s8;s7;s8;s10s12;s9;s11s18;s13;s14;s15;s16;s20s22;s21s23;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.481563 0.000000 3.604240 1.525024 0.000000 3.520147 2.404128 1.433784 0.000000 1.200286 1.589613 2.441965 2.355732 0.000000 2.419315 2.486502 2.388864 1.428555 1.493418 0.000000 3.110624 1.517993 2.467315 3.459004 2.571553 3.562974 0.000000 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0.81408 0.75377 0.52180 0.86605 0.90816 0.85038 0.06417 0.14371 0.15909 1.17438 0.81412 0.75486 0.52964 0.86942 0.92830 0.82499 0.11820 0.10205 0.13591 1.17438 0.81412 0.75483 0.53001 0.87078 0.90898 0.84214 0.12405 0.12895 0.09809 0.51813 0.21905 0.51510 0.21144 0.51845 0.23602 0.51816 0.22527 0.51390 0.21360 0.52023 0.24415 0.51871 0.22423 0.51814 0.25365 0.51766 0.23553 0.51750 0.24929 0.51986 0.25002 0.51946 0.24967 0.51942 0.25258 0.51998 0.25190 0.51964 0.24844 0.51979 0.24940 2.0281 -0.0657 -2.5043 3.2232 -123.6997 -137.8984 -140.5346 -0.5171 3.4393 -2.8008 10.3446 -3.8542 -6.4904 -0.5171 3.4393 -2.8008 70.1534 -13.9750 -27.9968 -40.2239 4.6820 7.0586 29.1425 2.3594 3.4551 -11.9264 -4466.8211 -2792.1527 -1703.1221 9.8724 21.9943 10.7582 -153.2110 26.2668 -74.6378 -1279.6634 -989.5064 -832.8343 48.7211 19.6183 3.3396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2561999999998 AuxInfo=1/0/N:24,25,20,22,21,23,19,17,18,12,13,15,14,16,11,10,9,7,8,6,3,4,5,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:41O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4s5;s2;s2;s4;s3;s6;s9;s7;s8;s7;s8;s10s12;s9;s11s18;s13;s14;s15;s16;s20s22;s21s23;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.538218 0.000000 3.654820 1.538925 0.000000 3.570394 2.420699 1.424282 0.000000 1.255389 1.600910 2.436793 2.354339 0.000000 2.461954 2.495697 2.373027 1.423214 1.489034 0.000000 3.155575 1.543055 2.527482 3.540235 2.612654 3.637437 0.000000 3.087597 1.547060 2.582141 3.462106 2.508549 3.469094 2.571912 0.000000 4.891855 3.797662 2.517759 1.427086 3.727363 2.505910 4.813289 4.749490 0.000000 5.017723 2.681530 1.394244 2.420761 3.821251 3.662100 3.243914 3.424452 2.885640 0.000000 3.189150 3.880925 3.679877 2.445186 2.640179 1.399887 4.955752 4.744736 2.902797 4.856758 0.000000 5.995040 4.382456 2.867128 2.434881 4.762232 3.772339 5.218076 5.244580 1.435731 2.491107 4.332725 0.000000 4.389342 2.565738 3.360035 4.625820 3.907456 4.929902 1.418767 2.988563 5.801424 3.600958 6.291751 5.926538 0.000000 3.148314 2.553483 3.891929 4.696869 3.131863 4.395818 3.054532 1.420884 6.050105 4.760393 5.559234 6.634506 3.274129 0.000000 3.258999 2.581069 3.347215 3.984327 2.966719 3.865936 1.417884 3.826632 5.155839 4.110353 4.969636 5.683064 2.438695 4.151731 0.000000 4.225793 2.599445 2.935630 3.729770 3.502041 4.025402 3.762886 1.416600 4.741405 3.418274 5.191830 5.036430 3.976588 2.441608 5.069615 0.000000 6.025720 3.939528 2.441231 2.768515 4.777728 4.187288 4.570267 4.698127 2.454574 1.439220 5.096579 1.403234 4.987985 6.085256 5.231340 4.470978 0.000000 5.273885 4.818882 3.775185 2.428857 4.299369 2.837163 5.875745 5.745410 1.435511 4.313865 2.485447 2.573691 7.004919 6.937769 6.026911 5.764913 3.818326 0.000000 4.587355 4.840186 4.202684 2.784382 3.878050 2.427678 5.923470 5.732144 2.472405 5.091995 1.432449 3.833207 7.197963 6.724316 5.942522 5.938994 4.919010 1.408616 0.000000 5.395140 3.869463 4.570122 5.781276 5.054233 6.074056 2.461124 4.373889 6.880329 4.656743 7.382099 6.920367 1.411780 4.460249 2.819835 5.365554 5.934307 8.070434 8.274226 0.000000 4.309265 3.860837 5.041159 5.821527 4.382988 5.536978 4.406617 2.459327 7.096080 5.774363 6.604400 7.623832 4.384271 1.409795 5.535770 2.820775 7.045919 7.953816 7.734345 5.484561 0.000000 4.521311 3.879554 4.561966 5.283023 4.366861 5.247325 2.459842 4.984015 6.347072 5.063194 6.293077 6.715385 2.817775 5.137889 1.412485 6.219614 6.142921 7.239076 7.209134 2.440466 6.441165 0.000000 5.152771 3.894625 4.349263 5.077909 4.658618 5.252245 4.926613 2.459043 6.023673 4.732313 6.302955 6.286554 4.932224 2.819957 6.256565 1.414381 5.713246 6.959163 7.067058 6.243931 2.441212 7.335481 0.000000 5.456291 4.390622 5.071770 6.063438 5.246332 6.212691 2.850153 5.212467 7.123653 5.300205 7.389280 7.277855 2.449976 5.273837 2.451203 6.350248 6.459334 8.179397 8.285438 1.413874 6.427042 1.413241 7.337692 0.000000 5.194771 4.394022 5.232821 5.987823 5.025161 5.907384 5.193481 2.848304 7.092710 5.769566 6.939251 7.481922 5.107896 2.450530 6.457995 2.451801 6.894803 7.971217 7.894161 6.300618 1.415426 7.436870 1.412205 7.376704 0.000000 5.512068 3.003422 2.175396 3.429798 4.416525 4.546722 3.208467 3.500849 3.980255 1.095186 5.822999 3.469212 3.109889 4.702960 4.217750 3.490671 2.197986 5.408976 6.157762 4.061217 5.630207 4.963395 4.667457 4.903047 5.621223 0.000000 3.072780 4.447598 4.550283 3.446114 2.968156 2.177402 5.437120 5.198736 3.997370 5.813183 1.094686 5.427073 6.807089 5.772358 5.331593 5.761072 6.157400 3.474200 2.204867 7.855341 6.759420 6.616877 6.754345 7.780044 7.208972 6.722888 0.000000 7.004641 5.477472 3.962994 3.439504 5.790433 4.689725 6.287068 6.308932 2.200068 3.479909 5.031850 1.096131 6.963643 7.706765 6.688702 6.005485 2.172634 2.862859 4.255681 7.902146 8.657098 7.663531 7.188341 8.225391 8.437763 4.364443 6.115171 0.000000 4.804526 2.758589 3.458630 4.823115 4.254841 5.235449 2.178244 2.652606 5.960382 3.527805 6.630029 5.976906 1.095998 2.977092 3.433128 3.351752 4.933296 7.227334 7.495095 2.174422 3.843881 3.913665 4.141147 3.440360 4.354904 2.871038 7.188962 7.002013 0.000000 2.768341 2.727861 4.238125 4.984685 3.068810 4.507345 2.800811 2.176780 6.399033 5.203581 5.624484 7.072355 3.130245 1.094865 3.610592 3.432494 6.560128 7.224248 6.893651 4.108210 2.175823 4.482804 3.914724 4.700397 3.442511 5.157033 5.716153 8.163382 3.164769 0.000000 2.788120 2.794013 3.442185 3.670622 2.580548 3.287970 2.183264 4.159002 4.792161 4.411378 4.185570 5.541238 3.436658 4.535956 1.095410 5.380327 5.364136 5.439061 5.183018 3.915143 5.937615 2.169295 6.608609 3.437247 6.850253 4.765734 4.458318 6.507688 4.345758 3.984551 0.000000 4.682999 2.818786 2.539458 3.240319 3.730360 3.864482 4.062832 2.180762 4.000240 2.762631 4.982128 4.122516 4.345375 3.438111 5.310598 1.094773 3.581932 5.090352 5.483930 5.719655 3.915485 6.484568 2.172513 6.663545 3.438364 2.995051 5.715807 5.031577 3.771921 4.342541 5.560405 0.000000 7.057762 4.849258 3.423070 3.864376 5.818913 5.282297 5.322362 5.498311 3.445571 2.184795 6.176650 2.160879 5.510337 6.862525 6.003517 5.156154 1.095928 4.723806 5.916131 6.324348 7.746935 6.761435 6.288128 6.910164 7.504706 2.502776 7.244195 2.489689 5.373388 7.372597 6.243207 4.238527 0.000000 6.364253 5.849391 4.694261 3.432375 5.394708 3.933559 6.870365 6.750835 2.195050 5.014460 3.471010 2.854670 7.947597 7.981665 6.998689 6.656999 4.239069 1.096691 2.171555 8.977348 8.962650 8.150753 7.810893 9.073962 8.894801 6.095461 4.368834 2.708344 8.148222 8.301489 6.416779 5.887897 4.974402 0.000000 5.347175 5.882673 5.297827 3.880023 4.800871 3.417296 6.945467 6.732828 3.457844 6.169911 2.183809 4.729919 8.249439 7.655068 6.873947 6.922602 5.910426 2.164219 1.095651 9.302462 8.619243 8.107886 7.980662 9.246127 8.774046 7.242448 2.524324 4.980273 8.567068 7.792868 6.035126 6.481698 6.864430 2.483405 0.000000 6.367040 4.738300 5.375863 6.670257 6.024951 7.047755 3.449722 5.010023 7.723726 5.272705 8.385742 7.629263 2.174238 5.014787 3.915778 5.847743 6.520905 8.976416 9.251550 1.095968 5.836200 3.436171 6.565855 2.180128 6.564998 4.499572 8.881615 8.577846 2.497967 4.754568 5.011098 6.219089 6.767046 9.855297 10.297913 0.000000 4.801319 4.724464 6.015777 6.773463 5.111520 6.362529 5.070440 3.448206 8.087460 6.784480 7.367192 8.665684 4.982000 2.171585 6.065235 3.916557 8.089139 8.895409 8.575359 5.903926 1.095821 6.841053 3.436430 6.777612 2.181337 6.600785 7.396917 9.710475 4.521716 2.500547 6.473542 5.011271 8.791264 9.925471 9.417877 6.188993 0.000000 5.011011 4.753452 5.364426 5.889671 4.977287 5.745766 3.448360 5.938816 6.863903 5.903257 6.619178 7.297142 3.913634 6.060310 2.174484 7.198615 6.857530 7.611284 7.499490 3.435759 7.373676 1.095889 8.337136 2.178798 8.419769 5.895281 6.853980 8.184695 5.009500 5.322769 2.489704 7.436995 7.483094 8.481706 8.308483 4.345397 7.717725 0.000000 6.104778 4.772835 4.961032 5.607655 5.528660 5.917389 5.859597 3.447396 6.352381 5.149657 6.881728 6.477870 5.821298 3.915962 7.204417 2.175623 5.928082 7.260966 7.480748 7.119234 3.437257 8.289230 1.096029 8.259672 2.178786 5.088880 7.389701 7.269442 4.965006 5.010707 7.542104 2.493438 6.388218 8.007599 8.356923 7.374302 4.346548 9.299860 0.000000 6.457272 5.486210 6.123155 7.100570 6.308687 7.257803 3.945938 6.276377 8.105277 6.260494 8.394969 8.198738 3.444168 6.263320 3.444882 7.396760 7.354611 9.148498 9.267414 2.182877 7.350334 2.181856 8.338601 1.095790 8.323343 5.802766 8.760733 9.101435 4.346276 5.645970 4.341006 7.711197 7.718967 10.009804 10.205147 2.516494 7.616386 2.514054 9.250796 0.000000 6.166760 5.489775 6.298806 7.025923 6.072394 6.929852 6.254911 3.944186 8.081482 6.775162 7.896316 8.441476 6.083391 3.443982 7.512513 3.445957 7.852169 8.922922 8.831030 7.205742 2.183896 8.446635 2.181198 8.319328 1.095883 6.584547 8.117971 9.359441 5.279138 4.348515 7.915081 4.343258 8.406913 9.816110 9.669538 7.371092 2.517215 9.429509 2.514685 9.224229 0.000000 0.2898977 0.2094740 0.1718039 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= 275 276 276 276 276 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14891 LenP2D= 47958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.50D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 277 277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -997.698364337096 -997.814187788645 -0.115823451548 -997.915256566683 -0.101068778039 -997.187473160821 0.727783405862 -997.967042672258 -0.779569511437 -998.032692464105 -0.065649791847 -998.035352585533 -0.002660121427 -998.035696698491 -0.000344112959 -998.035744366313 -0.000047667822 -998.035751524186 -0.000007157873 -998.035751880445 -0.000000356259 -998.035765605716 -0.000013725270 -998.035763565915 0.000002039801 -998.035765887303 -0.000002321388 -998.035765961405 -0.000000074102 -998.035765962556 -0.000000001151 -998.035765962668 -0.000000000112 -998.035765962684 -0.000000000016 -998.035765962713 -0.000000000029 -998.035765963 19 9.940493360812e+02 -6.379466540711e+03 2.357665969701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.97925785e-01 -2.58419884e-02 -9.85255684e-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 35 36 37 38 39 40 41 8 6 6 6 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 -0.037358557 -0.004113811 0.074220168 0.005728877 -0.000024345 -0.003117468 0.008862724 0.001595411 0.026483437 -0.019061845 -0.000369556 0.006259465 0.039200928 0.001759636 -0.065332727 -0.016705719 0.001752415 -0.022163148 -0.001367172 0.003836497 0.004818253 0.002006443 -0.003401802 -0.001320685 0.009744355 -0.000210237 -0.005860689 0.000162665 -0.000355164 -0.016307090 0.016584687 0.000217104 0.014703778 0.017869967 0.000758664 0.009277372 -0.001999669 0.004327870 -0.003942427 -0.002761322 -0.006916946 0.006331252 0.004069673 -0.002383823 0.002995883 0.005355474 0.002647329 -0.004902257 -0.014591638 -0.000827832 -0.012173821 0.002695717 0.000013199 -0.020761786 -0.000825907 0.000153104 0.021791925 -0.007073211 0.000525649 -0.006715495 -0.006718588 0.000022319 0.006480304 0.003738438 -0.008248182 0.004336802 0.002311230 0.007551133 -0.005846940 -0.005517731 -0.008550454 -0.001792476 -0.006286692 0.008680163 0.000094077 -0.003951042 -0.000373491 -0.002311468 -0.000971493 -0.000038819 0.003506834 0.004340537 -0.000019673 -0.003979276 -0.000989254 0.003456658 -0.000544080 -0.000398896 -0.000945045 -0.000115082 0.003046616 0.000353784 0.002761398 0.002385363 -0.000997619 -0.001739612 0.001403447 -0.000020531 -0.003706065 0.004971848 0.000023564 -0.000695120 0.003629291 0.000011005 0.001209213 -0.003808280 0.000103263 -0.003083251 -0.003540355 0.000155146 0.002981519 0.001019329 -0.004141716 0.002019271 0.000892591 0.003961781 -0.003055166 -0.002975629 -0.004498437 -0.000757663 -0.003117199 0.004531788 -0.000047159 0.074220168 0.012264488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.047958410767 -998.047982678175 -0.000024267408 -998.047982686599 -0.000000008424 -998.047982737676 -0.000000051077 -998.047982779814 -0.000000042139 -998.047982784245 -0.000000004430 -998.047982784324 -0.000000000080 -998.047982784281 0.000000000043 -998.047982784304 -0.000000000023 -998.047982784 9 9.928559008417e+02 -6.330795638776e+03 2.334054713204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761592 -9.993404 -9.939829 -9.932503 -9.929553 -9.928137 -9.926395 -9.926079 -9.924432 -9.923118 -9.921898 -9.920755 -9.919483 -9.919196 -9.918330 -9.904908 -9.904621 -9.904333 -9.903645 -9.903227 -9.902734 -9.902178 -9.902067 -9.901961 -9.897910 -0.956759 -0.827289 -0.788000 -0.770822 -0.761059 -0.751523 -0.706483 -0.689238 -0.674221 -0.672422 -0.669247 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1.444301 1.467363 1.531995 1.535858 1.755918 22.256158 22.376029 22.393144 22.480201 22.541991 22.556899 22.565690 22.578947 22.583560 22.588723 22.614251 22.620268 22.660033 22.669489 22.687824 22.696350 22.705792 22.707643 22.725618 22.764997 22.782978 22.788430 22.799396 22.822790 41.572938 29.116246 15.953986 15.955346 15.952794 15.954861 15.954541 15.956152 15.951352 15.950759 15.949100 15.955825 15.954917 15.954561 15.954209 15.954497 15.955446 15.955385 15.956254 15.955453 15.956061 15.954225 15.954171 15.954129 15.955723 15.953993 2.647568 1.492061 1.468701 1.493168 1.514136 1.529471 1.578550 1.635864 1.604461 1.607372 1.646420 1.679132 1.623286 1.594985 1.503536 1.446414 1.442876 1.470922 1.505760 1.468773 1.560157 1.358243 0.987193 1.125685 1.216029 1.420939 1.340104 1.332473 1.428835 1.370420 1.226430 1.324135 1.436405 1.607586 1.413839 1.212524 1.279521 1.328717 1.134479 1.454545 1.600621 1.505744 1.331928 1.183698 1.145971 1.475180 1.226554 1.408997 1.302594 1.468949 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1.739864 2.300455 1.893786 2.228520 2.433888 2.355833 2.588584 3.123690 3.120841 2.457361 2.237678 2.261621 2.124930 2.202165 2.249896 2.284572 2.266350 2.511120 2.665753 2.569212 2.624699 2.405861 2.128134 2.505326 2.504426 2.490953 2.457536 2.343332 2.641885 2.767051 2.853441 2.903983 2.772036 2.928065 2.907734 2.866114 2.843375 2.868275 2.926184 2.940589 2.875821 2.796637 2.941791 2.835666 2.909176 3.072544 3.023461 2.898585 2.776544 2.655265 2.621315 2.647860 2.755555 2.790287 2.790078 2.569099 2.776968 2.760658 3.129914 2.742722 2.819766 3.103556 2.907643 3.057444 2.835381 3.429717 2.942888 2.958623 2.952561 2.934858 5.246455 57.410425 57.406871 57.406513 57.407368 57.408669 57.406804 57.406251 57.406281 57.407704 57.408166 57.399106 57.404602 57.402010 57.398821 57.397203 57.398162 57.405117 57.398716 57.394435 57.387952 57.396994 57.391849 57.388651 57.395093 105.840911 9.928559008417D+02 PT8166.500S 2018-04-11T21:23:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O C C C 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 -0.110007 -0.191278 0.386594 -0.221352 -0.159364 0.305166 0.465381 0.369969 0.502426 -0.433167 -0.445967 -0.457904 -0.402058 -0.327187 -0.387630 -0.405606 -0.226623 -0.431025 -0.213234 -0.247247 -0.263961 -0.243774 -0.255592 -0.251872 -0.246333 0.262820 0.273469 0.245533 0.256575 0.272505 0.235617 0.257059 0.228215 0.246810 0.233208 0.230112 0.230874 0.228007 0.228118 0.231917 0.230807 0.00000 -9.92814 -9.92639 -9.92608 -9.92443 -9.92312 -9.92190 -9.92076 -9.91948 -9.91920 -9.91833 -9.90491 -9.90462 -9.90433 -9.90364 -9.90323 -9.90273 -9.90218 -9.90207 -9.90196 -9.89791 -0.95676 -0.82729 -0.78800 -0.77082 -0.76106 -0.75152 -0.70648 -0.68924 -0.67422 -0.67242 -0.66925 -0.66521 -0.63119 -0.59414 -0.57260 -0.55677 -0.54685 -0.54011 -0.53702 -0.51045 -0.50369 -0.47480 -0.46724 -0.46467 -0.44962 -0.43039 -0.42870 -0.41325 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13254 0.85910 0.97845 0.86381 1.28337 0.96846 1.11406 0.36944 0.34388 0.24040 1.17429 0.81359 0.70646 0.74770 0.87876 0.87460 0.85468 -0.02619 0.08238 0.05006 1.17436 0.81360 0.75068 0.42655 0.89597 0.76588 0.93049 -0.21502 0.21534 -0.10346 1.17430 0.81355 0.75082 0.50986 0.93387 0.76538 0.93092 -0.00786 0.22232 0.07882 1.17466 0.81349 0.78386 0.42601 0.90376 0.67052 0.87170 0.19318 0.18420 0.13264 1.17431 0.81370 0.75302 0.43923 0.91222 0.78503 0.92721 -0.09603 0.22186 -0.21564 1.17440 0.81381 0.75006 0.44528 0.85165 0.88481 0.83983 -0.08200 -0.14287 0.03040 1.17440 0.81380 0.74870 0.44180 0.85646 0.87585 0.84457 -0.05752 -0.10734 0.04736 1.17433 0.81379 0.75576 0.43217 0.91817 0.77310 0.92632 -0.29636 0.20015 -0.18615 1.17436 0.81396 0.74913 0.58683 0.93114 0.75752 0.92982 0.15525 0.22928 0.08233 1.17440 0.81399 0.75398 0.57939 0.91067 0.73240 0.95998 0.07714 0.21898 0.20417 1.17438 0.81400 0.74955 0.58052 0.93826 0.76302 0.90950 0.19228 0.25065 0.07991 1.17437 0.81400 0.75069 0.56146 0.85613 0.93394 0.82885 0.12767 0.12806 0.21793 1.17438 0.81398 0.75308 0.55044 0.85965 0.92657 0.82955 0.10806 0.11436 0.20106 1.17437 0.81399 0.75123 0.56612 0.86943 0.90541 0.84189 0.21574 0.03577 0.20432 1.17438 0.81398 0.75107 0.56668 0.88404 0.89603 0.83678 0.20059 0.03760 0.22581 1.17442 0.81411 0.75499 0.52990 0.90771 0.74940 0.94109 -0.04679 0.24793 0.15387 1.17441 0.81398 0.75523 0.56650 0.93548 0.73896 0.92259 0.14647 0.24126 0.13013 1.17442 0.81414 0.75572 0.52531 0.92618 0.75227 0.92193 0.08335 0.24761 0.01250 1.17441 0.81412 0.75414 0.53282 0.86585 0.90674 0.83385 0.19591 -0.03208 0.19801 1.17441 0.81412 0.75404 0.53719 0.87790 0.89656 0.83205 0.18965 -0.00778 0.18390 1.17441 0.81411 0.75473 0.53067 0.85207 0.92482 0.82824 0.07552 0.12946 0.15328 1.17441 0.81411 0.75369 0.53291 0.86346 0.91104 0.83152 0.06115 0.13253 0.17065 1.17442 0.81415 0.75483 0.54161 0.85735 0.92147 0.82418 0.12781 0.10137 0.13090 1.17442 0.81415 0.75483 0.54234 0.86683 0.91266 0.82273 0.11199 0.11918 0.12538 0.51459 0.22853 0.51204 0.21516 0.51450 0.24286 0.51541 0.23389 0.51328 0.21855 0.51667 0.24821 0.51595 0.23525 0.51542 0.25876 0.51437 0.24244 0.51488 0.25389 0.51642 0.25733 0.51614 0.25691 0.51605 0.25936 0.51632 0.25968 0.51594 0.25602 0.51600 0.25674 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O C C C 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 -0.153498 -0.156324 0.345616 -0.171981 -0.154021 0.285085 0.434618 0.361906 0.488726 -0.409624 -0.425101 -0.452073 -0.393096 -0.331133 -0.378290 -0.386946 -0.226637 -0.425018 -0.213430 -0.243755 -0.252056 -0.237318 -0.245487 -0.248081 -0.244523 0.256885 0.272794 0.242644 0.250704 0.268165 0.235121 0.248800 0.225827 0.243191 0.231232 0.226250 0.226955 0.224583 0.223992 0.228042 0.227256 0.00000 8.61673165e-01 4.53554761e-02 -1.10615204e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1902 0.1153 -2.8116 3.5658 -122.7305 -137.3018 -141.8041 0.4689 3.2298 -1.8837 11.2150 -3.3563 -7.8587 0.4689 3.2298 -1.8837 75.0430 -9.9272 -33.1714 -42.6358 8.0179 6.5513 31.4435 1.3751 5.0268 -13.0956 -4494.0471 -2899.8849 -1733.3161 -39.4997 35.1995 -56.0121 -183.2196 40.4298 -93.8803 -1313.7397 -996.2989 -869.4554 51.6405 20.4301 -12.6455 0 -998.0479828 4.684E-9 2.373E-5 8.3380634,-2.4953264,-5.842737,0.3486259,2.4012633,-1.4004774 C01 [X(C24H16O1)] 0.8616732 0.0453555 -1.106152 @ -0.000036298 0.000000533 0.000057192 0.000013207 0.000165727 -0.000016809 -0.000017852 -0.000012140 0.000022014 -0.000020469 -0.000000318 -0.000008731 0.000069294 -0.000013996 -0.000076907 -0.000006718 -0.000006361 0.000014983 -0.000003543 -0.000105563 0.000036370 0.000003905 -0.000053268 -0.000007543 0.000006323 -0.000000777 -0.000000360 0.000025816 0.000004856 -0.000008994 -0.000003314 -0.000003243 0.000002381 0.000013082 -0.000002173 0.000017035 -0.000008818 -0.000003240 -0.000021708 -0.000005081 0.000013900 -0.000002302 0.000004747 0.000037632 -0.000010973 -0.000003296 0.000000050 0.000005387 -0.000014478 -0.000001598 0.000011652 -0.000007602 -0.000004260 0.000005064 -0.000010498 -0.000004172 0.000002332 0.000008294 0.000020200 0.000004285 0.000009090 -0.000003172 -0.000014852 -0.000034671 -0.000004296 -0.000023324 -0.000007921 -0.000005766 0.000002443 0.000019376 -0.000004203 0.000013818 0.000011497 -0.000003827 -0.000003745 0.000007431 -0.000000250 0.000001801 -0.000006842 -0.000000410 -0.000003392 -0.000003962 -0.000001867 0.000007584 0.000004015 -0.000000077 0.000002359 -0.000000091 -0.000000104 -0.000005051 -0.000015304 -0.000007927 -0.000002948 0.000002792 -0.000002344 0.000002868 0.000003244 -0.000001092 0.000006448 -0.000004330 -0.000001246 0.000008952 -0.000004185 -0.000000359 0.000002999 0.000004332 -0.000000628 -0.000001680 0.000002710 0.000002302 -0.000006618 -0.000001013 0.000005717 -0.000000594 0.000001792 -0.000004296 -0.000001279 0.000002373 0.000006028 -0.000004980 0.000002964 -0.000003971 -0.000005177 304.2561999999998 AuxInfo=1/0/N:24,25,20,22,21,23,19,17,18,12,13,15,14,16,11,10,9,7,8,6,3,4,5,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:41O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4s5;s2;s2;s4;s3;s6;s9;s7;s8;s7;s8;s10s12;s9;s11s18;s13;s14;s15;s16;s20s22;s21s23;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000290935 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C24H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2561999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,19,17,18,12,13,15,14,16,11,10,9,7,8,6,3,4,5,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:41O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4s5;s2;s2;s4;s3;s6;s9;s7;s8;s7;s8;s10s12;s9;s11s18;s13;s14;s15;s16;s20s22;s21s23;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18274.inp" -scrdir="/scratch/" chk=000290935-Freq.chk nprocshared=4 mem=3GB #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 000290935 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 16 12 12 12 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 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 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 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 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| 0.000146 0.000050 0.086190 0.027014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.643000e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2005.8370116806 282 664 282 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2561999999998 AuxInfo=1/0/N:24,25,20,22,21,23,19,17,18,12,13,15,14,16,11,10,9,7,8,6,3,4,5,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:41O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4s5;s2;s2;s4;s3;s6;s9;s7;s8;s7;s8;s10s12;s9;s11s18;s13;s14;s15;s16;s20s22;s21s23;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.538219 0.000000 3.654821 1.538926 0.000000 3.570393 2.420699 1.424282 0.000000 1.255389 1.600911 2.436794 2.354339 0.000000 2.461954 2.495697 2.373027 1.423213 1.489034 0.000000 3.155575 1.543056 2.527483 3.540234 2.612654 3.637437 0.000000 3.087597 1.547060 2.582141 3.462105 2.508548 3.469094 2.571913 0.000000 4.891855 3.797662 2.517758 1.427086 3.727364 2.505910 4.813289 4.749490 0.000000 5.017723 2.681531 1.394244 2.420761 3.821252 3.662100 3.243914 3.424452 2.885640 0.000000 3.189150 3.880925 3.679877 2.445186 2.640180 1.399888 4.955753 4.744736 2.902798 4.856758 0.000000 5.995040 4.382456 2.867127 2.434881 4.762232 3.772339 5.218076 5.244580 1.435731 2.491106 4.332726 0.000000 4.389342 2.565737 3.360035 4.625819 3.907456 4.929902 1.418767 2.988563 5.801424 3.600959 6.291751 5.926538 0.000000 3.148315 2.553484 3.891929 4.696869 3.131863 4.395818 3.054533 1.420885 6.050105 4.760394 5.559234 6.634507 3.274129 0.000000 3.258998 2.581069 3.347216 3.984326 2.966719 3.865936 1.417884 3.826632 5.155838 4.110353 4.969637 5.683064 2.438695 4.151731 0.000000 4.225794 2.599445 2.935630 3.729770 3.502041 4.025402 3.762887 1.416599 4.741405 3.418274 5.191830 5.036430 3.976587 2.441608 5.069615 0.000000 6.025720 3.939528 2.441230 2.768515 4.777728 4.187288 4.570267 4.698126 2.454574 1.439219 5.096579 1.403235 4.987985 6.085256 5.231339 4.470977 0.000000 5.273885 4.818882 3.775185 2.428858 4.299369 2.837163 5.875745 5.745410 1.435511 4.313865 2.485447 2.573691 7.004919 6.937769 6.026911 5.764913 3.818326 0.000000 4.587356 4.840186 4.202684 2.784383 3.878051 2.427679 5.923470 5.732145 2.472405 5.091995 1.432449 3.833208 7.197963 6.724317 5.942522 5.938995 4.919011 1.408617 0.000000 5.395140 3.869463 4.570122 5.781276 5.054233 6.074056 2.461124 4.373890 6.880329 4.656744 7.382100 6.920367 1.411780 4.460249 2.819835 5.365554 5.934307 8.070434 8.274226 0.000000 4.309265 3.860837 5.041159 5.821526 4.382987 5.536978 4.406617 2.459327 7.096079 5.774363 6.604399 7.623831 4.384270 1.409795 5.535769 2.820775 7.045918 7.953816 7.734345 5.484561 0.000000 4.521310 3.879554 4.561967 5.283022 4.366861 5.247325 2.459842 4.984015 6.347072 5.063194 6.293077 6.715385 2.817775 5.137888 1.412485 6.219614 6.142921 7.239076 7.209134 2.440466 6.441165 0.000000 5.152771 3.894625 4.349263 5.077909 4.658618 5.252245 4.926613 2.459042 6.023673 4.732314 6.302956 6.286554 4.932224 2.819957 6.256565 1.414381 5.713245 6.959163 7.067058 6.243931 2.441211 7.335480 0.000000 5.456291 4.390622 5.071770 6.063438 5.246333 6.212691 2.850153 5.212467 7.123653 5.300205 7.389280 7.277855 2.449976 5.273837 2.451203 6.350248 6.459334 8.179397 8.285438 1.413873 6.427041 1.413242 7.337692 0.000000 5.194772 4.394023 5.232822 5.987822 5.025162 5.907384 5.193482 2.848305 7.092710 5.769566 6.939252 7.481922 5.107896 2.450531 6.457995 2.451801 6.894802 7.971217 7.894162 6.300618 1.415427 7.436870 1.412204 7.376704 0.000000 5.512069 3.003422 2.175397 3.429799 4.416526 4.546723 3.208467 3.500849 3.980255 1.095187 5.823000 3.469213 3.109889 4.702960 4.217751 3.490670 2.197986 5.408977 6.157764 4.061217 5.630207 4.963395 4.667457 4.903047 5.621223 0.000000 3.072780 4.447598 4.550283 3.446113 2.968156 2.177401 5.437121 5.198736 3.997369 5.813183 1.094685 5.427073 6.807089 5.772358 5.331593 5.761072 6.157400 3.474199 2.204867 7.855341 6.759419 6.616877 6.754346 7.780045 7.208972 6.722888 0.000000 7.004641 5.477472 3.962994 3.439504 5.790434 4.689725 6.287069 6.308931 2.200068 3.479908 5.031850 1.096131 6.963643 7.706766 6.688703 6.005485 2.172635 2.862859 4.255681 7.902146 8.657098 7.663531 7.188341 8.225392 8.437763 4.364444 6.115171 0.000000 4.804526 2.758589 3.458630 4.823115 4.254841 5.235449 2.178244 2.652606 5.960381 3.527806 6.630029 5.976905 1.095997 2.977093 3.433128 3.351752 4.933295 7.227334 7.495095 2.174422 3.843881 3.913665 4.141147 3.440360 4.354904 2.871037 7.188962 7.002013 0.000000 2.768342 2.727860 4.238125 4.984684 3.068809 4.507345 2.800811 2.176780 6.399032 5.203581 5.624484 7.072355 3.130245 1.094864 3.610591 3.432494 6.560127 7.224248 6.893651 4.108210 2.175822 4.482805 3.914723 4.700397 3.442511 5.157033 5.716153 8.163382 3.164769 0.000000 2.788119 2.794014 3.442185 3.670622 2.580548 3.287970 2.183264 4.159003 4.792160 4.411378 4.185570 5.541238 3.436659 4.535957 1.095411 5.380327 5.364136 5.439060 5.183018 3.915143 5.937615 2.169295 6.608609 3.437248 6.850253 4.765735 4.458318 6.507688 4.345758 3.984552 0.000000 4.682999 2.818787 2.539458 3.240319 3.730360 3.864482 4.062832 2.180762 4.000240 2.762631 4.982128 4.122516 4.345374 3.438112 5.310598 1.094773 3.581932 5.090353 5.483930 5.719655 3.915485 6.484568 2.172513 6.663545 3.438364 2.995051 5.715807 5.031577 3.771921 4.342541 5.560405 0.000000 7.057762 4.849258 3.423069 3.864376 5.818913 5.282297 5.322362 5.498311 3.445571 2.184794 6.176650 2.160879 5.510337 6.862525 6.003517 5.156154 1.095929 4.723806 5.916132 6.324348 7.746935 6.761435 6.288128 6.910163 7.504706 2.502776 7.244195 2.489689 5.373388 7.372596 6.243207 4.238527 0.000000 6.364253 5.849391 4.694261 3.432375 5.394709 3.933559 6.870365 6.750835 2.195050 5.014460 3.471011 2.854670 7.947597 7.981665 6.998689 6.656998 4.239069 1.096692 2.171556 8.977348 8.962650 8.150753 7.810893 9.073962 8.894802 6.095461 4.368834 2.708343 8.148222 8.301488 6.416779 5.887897 4.974402 0.000000 5.347174 5.882673 5.297827 3.880023 4.800871 3.417295 6.945467 6.732827 3.457844 6.169910 2.183808 4.729919 8.249439 7.655068 6.873947 6.922601 5.910426 2.164218 1.095650 9.302461 8.619243 8.107886 7.980662 9.246127 8.774046 7.242448 2.524323 4.980273 8.567067 7.792867 6.035125 6.481697 6.864430 2.483406 0.000000 6.367040 4.738300 5.375863 6.670256 6.024951 7.047755 3.449721 5.010023 7.723725 5.272705 8.385742 7.629262 2.174238 5.014787 3.915777 5.847743 6.520904 8.976416 9.251550 1.095969 5.836200 3.436170 6.565855 2.180127 6.564998 4.499572 8.881615 8.577846 2.497967 4.754568 5.011098 6.219089 6.767046 9.855296 10.297912 0.000000 4.801319 4.724463 6.015777 6.773462 5.111519 6.362528 5.070440 3.448206 8.087459 6.784480 7.367192 8.665684 4.981999 2.171584 6.065234 3.916557 8.089138 8.895408 8.575359 5.903925 1.095821 6.841053 3.436429 6.777611 2.181337 6.600784 7.396918 9.710475 4.521716 2.500547 6.473542 5.011271 8.791264 9.925471 9.417877 6.188993 0.000000 5.011011 4.753452 5.364427 5.889671 4.977288 5.745767 3.448361 5.938817 6.863903 5.903257 6.619179 7.297143 3.913634 6.060310 2.174485 7.198615 6.857531 7.611284 7.499491 3.435759 7.373676 1.095889 8.337137 2.178799 8.419770 5.895282 6.853981 8.184696 5.009500 5.322769 2.489704 7.436996 7.483095 8.481707 8.308484 4.345397 7.717725 0.000000 6.104779 4.772835 4.961032 5.607655 5.528660 5.917389 5.859598 3.447396 6.352381 5.149658 6.881728 6.477871 5.821298 3.915963 7.204417 2.175623 5.928082 7.260967 7.480749 7.119234 3.437257 8.289231 1.096029 8.259672 2.178786 5.088880 7.389701 7.269443 4.965007 5.010706 7.542104 2.493438 6.388218 8.007600 8.356923 7.374302 4.346548 9.299861 0.000000 6.457271 5.486210 6.123155 7.100569 6.308687 7.257802 3.945937 6.276377 8.105276 6.260494 8.394970 8.198738 3.444168 6.263320 3.444881 7.396759 7.354610 9.148497 9.267414 2.182876 7.350333 2.181855 8.338600 1.095790 8.323343 5.802766 8.760733 9.101436 4.346275 5.645970 4.341006 7.711196 7.718967 10.009803 10.205146 2.516494 7.616385 2.514054 9.250796 0.000000 6.166760 5.489775 6.298806 7.025923 6.072394 6.929851 6.254911 3.944186 8.081481 6.775162 7.896316 8.441476 6.083390 3.443982 7.512513 3.445957 7.852168 8.922922 8.831030 7.205743 2.183897 8.446635 2.181197 8.319327 1.095882 6.584547 8.117971 9.359441 5.279138 4.348515 7.915081 4.343258 8.406913 9.816110 9.669537 7.371092 2.517215 9.429510 2.514684 9.224228 0.000000 C24H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2561999999998 AuxInfo=1/0/N:24,25,20,22,21,23,19,17,18,12,13,15,14,16,11,10,9,7,8,6,3,4,5,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:41O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4s5;s2;s2;s4;s3;s6;s9;s7;s8;s7;s8;s10s12;s9;s11s18;s13;s14;s15;s16;s20s22;s21s23;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2898976 0.2094740 0.1718039 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= 16653 NPrTT= 86478 LenC2= 14891 LenP2D= 47958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.50D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 277 277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -997.729425494387 -997.833036737232 -0.103611242844 -997.891842428564 -0.058805691332 -997.332937500721 0.558904927843 -998.005485454494 -0.672547953774 -998.046693397468 -0.041207942974 -998.047934493940 -0.001241096472 -998.048053791075 -0.000119297134 -998.048116097115 -0.000062306040 -998.048122036306 -0.000005939191 -998.047885388928 0.000236647378 -998.047898087905 -0.000012698977 -998.047893450817 0.000004637088 -998.047898482520 -0.000005031703 -998.047898696526 -0.000000214005 -998.047898699152 -0.000000002627 -998.047898699491 -0.000000000338 -998.047898699614 -0.000000000123 -998.047898699567 0.000000000047 -998.047898700 19 9.928564163866e+02 -6.330796399574e+03 2.334055072807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 7.79D+02 1.54D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.18D+02 2.71D+00. 123 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 8.86D-01 6.49D-02. 123 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 4.98D-04 1.52D-03. 103 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.34D-07 3.22D-05. 16 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.15D-11 1.98D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 6.26D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 614 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.665 1.190 223.962 3.978 4.222 240.670 604.583 1.221 385.861 -2.097 13.342 578.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9758.800S 2018-04-11T22:05:06.000+02:00 -18.76159 -9.99340 -9.93982 -9.93250 -9.92956 -9.92814 -9.92640 -9.92606 -9.92443 -9.92311 -9.92189 -9.92076 -9.91947 -9.91920 -9.91832 -9.90490 -9.90461 -9.90433 -9.90364 -9.90322 -9.90272 -9.90216 -9.90206 -9.90196 -9.89790 -0.95676 -0.82729 -0.78799 -0.77081 -0.76106 -0.75152 -0.70648 -0.68924 -0.67422 -0.67242 -0.66924 -0.66521 -0.63119 -0.59414 -0.57259 -0.55677 -0.54685 -0.54011 -0.53702 -0.51045 -0.50368 -0.47480 -0.46723 -0.46466 -0.44962 -0.43039 -0.42870 -0.41325 -0.41065 -0.40334 -0.39420 -0.39336 -0.38437 -0.38376 -0.37470 -0.37146 -0.36939 -0.36733 -0.35960 -0.35185 -0.34300 -0.33812 -0.32365 -0.31940 -0.31499 -0.31059 -0.30509 -0.30378 -0.30066 -0.29168 -0.28932 -0.26741 -0.23897 -0.22778 -0.22737 -0.22256 -0.21812 -0.20794 -0.19964 -0.11073 -0.06489 -0.05373 -0.04053 -0.03919 -0.03103 -0.02776 0.00177 0.04016 0.08929 0.09044 0.09548 0.09651 0.09912 0.10404 0.11309 0.12041 0.12160 0.13010 0.13351 0.13396 0.13709 0.13880 0.14217 0.14502 0.15268 0.16054 0.16195 0.16706 0.17483 0.18445 0.19151 0.20149 0.20851 0.21205 0.21822 0.22140 0.22405 0.22841 0.23664 0.24162 0.24577 0.25219 0.25906 0.26459 0.26710 0.26777 0.27390 0.27918 0.28177 0.29206 0.29727 0.30162 0.30560 0.30894 0.31658 0.32148 0.32664 0.33480 0.33710 0.34173 0.34422 0.34674 0.35253 0.35432 0.35945 0.36392 0.36563 0.36891 0.37341 0.37631 0.38390 0.38738 0.38916 0.39132 0.39788 0.40090 0.40789 0.40967 0.41618 0.42302 0.42750 0.43027 0.43359 0.43573 0.44097 0.45134 0.45314 0.46805 0.47123 0.47946 0.48708 0.49731 0.50231 0.50827 0.51931 0.52474 0.52831 0.54120 0.54762 0.55310 0.55820 0.57057 0.58700 0.59364 0.59648 0.60420 0.61003 0.61817 0.62898 0.63415 0.63916 0.64158 0.65305 0.66072 0.67467 0.68850 0.68986 0.69750 0.70536 0.70795 0.72756 0.72959 0.74800 0.77097 0.78740 0.80825 0.82769 0.84601 0.86095 0.87894 0.89268 0.90705 0.91957 0.92550 0.93773 0.94198 0.95248 0.95426 0.96054 0.96761 0.97533 0.98879 0.99699 1.00097 1.01845 1.03065 1.05640 1.06836 1.07616 1.11962 1.12244 1.14707 1.15556 1.16998 1.17910 1.19527 1.21007 1.21872 1.24260 1.26468 1.26808 1.29716 1.32559 1.32982 1.39586 1.40555 1.43338 1.44430 1.46734 1.53200 1.53585 1.75590 22.25616 22.37603 22.39315 22.48020 22.54199 22.55691 22.56570 22.57895 22.58357 22.58872 22.61425 22.62027 22.66004 22.66950 22.68784 22.69636 22.70580 22.70765 22.72562 22.76500 22.78299 22.78844 22.79940 22.82280 41.57294 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O C C C 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 -0.153508 -0.155992 0.345236 -0.171955 -0.154089 0.285258 0.434555 0.361923 0.488842 -0.409721 -0.425110 -0.451951 -0.393088 -0.331202 -0.378159 -0.386877 -0.226646 -0.425041 -0.213387 -0.243840 -0.252041 -0.237353 -0.245441 -0.248102 -0.244561 0.256844 0.272811 0.242635 0.250660 0.268183 0.235086 0.248732 0.225830 0.243210 0.231210 0.226280 0.226919 0.224580 0.223971 0.228038 0.227261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C C C C C C C C C C C C C C C -0.153508 -0.155992 0.345236 -0.171955 -0.154089 0.285258 0.434555 0.361923 0.488842 -0.152878 -0.152299 -0.209316 -0.142428 -0.063019 -0.143073 -0.138145 -0.000816 -0.181831 0.017823 -0.017560 -0.025122 -0.012774 -0.021470 -0.020064 -0.017300 0.00000 -8.75809168e-01 -1.59910257e-01 1.08436148e+00 3.05664964e+02 1.18999630e+00 2.23961525e+02 3.97778719e+00 4.22245022e+00 2.40669829e+02 -9.2477 -8.0184 -2.2695 -0.0009 -0.0007 -0.0006 27.7128 34.0036 43.4458 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7014 33.9651 43.4315 60.6836 77.9668 81.5669 130.6839 169.7868 197.0515 219.3983 232.1216 239.4957 269.6063 282.8748 291.9413 311.8204 399.9618 404.2264 408.1911 446.9338 464.3050 484.0554 489.1548 513.0613 519.3616 539.7851 562.6356 614.7958 615.8765 621.0093 648.1307 652.4872 672.7766 701.1803 702.9862 712.6712 753.1848 761.9908 775.5099 790.3069 793.2573 806.8446 850.8127 854.8870 855.9315 872.9922 896.4066 923.4530 925.2880 932.6270 941.5659 959.4440 977.5649 981.1932 984.1316 989.2785 991.2279 992.8632 995.3479 996.0722 997.2392 1020.6202 1030.4679 1032.9084 1049.0779 1086.0074 1089.0808 1111.1749 1167.2893 1172.4842 1173.0814 1177.5111 1192.8398 1194.8889 1196.2143 1206.9027 1227.5194 1246.3852 1256.6806 1319.0193 1324.7529 1365.5895 1373.1766 1379.2527 1393.9431 1418.5577 1432.3641 1436.3579 1459.4657 1464.5973 1480.0382 1481.8633 1499.8622 1585.9789 1590.2309 1597.8342 1600.2562 1607.5261 1611.2246 1627.1147 1638.7643 3121.1647 3122.8132 3126.8245 3127.6184 3127.9799 3132.7139 3139.5764 3141.4144 3146.4349 3147.0749 3148.1344 3154.8431 3158.3611 3163.4397 3164.3333 3165.7345 5.6181 3.7869 4.2446 4.9383 4.6143 5.0702 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