Gaussian 09 GINC-KIMIK2075 CBGUSER 000283927 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 497.73529999999977 0 1 AuxInfo=1/0/N:20,21,13,14,16,17,18,19,11,12,15,1,2,5,6,3,4,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,18.1,19.1/rA:29BrBrClClClClOOO1O1CCCCCC3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s3;s4;s11;s12s13;s1s2s11s12;s5s11;s6s12s16;s7s9s13;s8s10s14;s7;s8;s13;s14;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28601.inp" -scrdir="/scratch/" chk=000283927.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 000283927 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 79 79 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 16 20 20 20 21 21 21 15 15 11 12 16 17 18 20 19 21 18 19 13 15 16 14 15 17 14 18 22 19 23 17 24 25 26 27 28 29 1.9416 1.9399 1.7292 1.7254 1.6684 1.6671 1.3691 1.4562 1.3778 1.4551 1.2064 1.2034 1.565 1.582 1.5358 1.5681 1.5835 1.5373 1.5588 1.5153 1.1289 1.5145 1.1298 1.3528 1.0945 1.096 1.0944 1.0947 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 3 3 3 13 13 15 4 4 4 14 14 15 11 11 11 14 14 18 12 12 12 13 13 19 1 1 1 2 2 11 5 5 11 6 6 12 7 7 9 8 8 10 7 7 7 24 24 25 8 8 8 27 27 28 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 13 15 16 15 16 16 14 15 17 15 17 17 14 18 22 18 22 22 13 19 23 19 23 23 2 11 12 11 12 12 11 17 17 12 16 16 9 13 13 10 14 14 24 25 26 25 26 26 27 28 29 28 29 29 116.6475 116.3901 112.7791 119.1165 115.2231 101.1003 107.3664 99.4353 114.0241 118.691 114.8487 101.9153 105.9563 99.4283 103.411 112.5981 109.993 112.0747 111.4576 107.3508 103.0195 112.7361 109.5636 114.8282 110.3976 106.2951 107.5379 113.6152 113.8369 115.1539 114.4214 91.9234 121.9628 130.6312 107.4037 121.6825 130.7677 107.5456 123.5348 108.2245 128.235 122.3229 109.5411 128.0574 109.4467 102.1634 109.6534 112.0122 111.0329 112.1519 109.4031 109.5544 102.3874 110.8431 112.2052 112.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 21 21 19 19 19 3 3 3 15 15 15 16 16 16 3 3 3 13 13 13 16 16 16 3 3 13 13 15 15 4 4 4 15 15 15 17 17 17 4 4 4 14 14 14 17 17 17 4 4 14 14 15 15 11 11 11 18 18 18 22 22 22 11 11 14 14 22 22 12 12 13 13 23 23 5 5 11 11 7 7 7 7 7 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 20 20 20 19 19 21 21 21 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 9 13 24 25 26 10 14 27 28 29 14 18 22 14 18 22 14 18 22 1 2 12 1 2 12 1 2 12 5 17 5 17 5 17 13 19 23 13 19 23 13 19 23 1 2 11 1 2 11 1 2 11 6 16 6 16 6 16 12 19 23 12 19 23 12 19 23 7 9 7 9 7 9 8 10 8 10 8 10 6 12 6 12 -1.5909 179.2141 -61.9458 179.1917 60.077 1.6456 178.6633 61.5303 -60.1667 -179.2873 -166.6221 72.1983 -47.4828 -38.2914 -159.471 80.848 65.3826 -55.797 -175.478 -61.4049 63.2504 -178.5343 174.4764 -60.8683 57.347 64.5419 -170.8029 -52.5875 -16.2428 164.2576 110.3229 -69.1767 -144.817 35.6834 164.3026 39.9569 -78.193 35.1604 -89.1853 152.6648 -68.3995 167.2548 49.1049 60.5395 -63.6843 177.478 -173.3173 62.4589 -56.3788 -64.6638 171.1124 52.2747 17.9554 -162.7082 -108.8461 70.4903 145.7775 -34.8861 1.8868 124.8476 -115.0277 123.4193 -113.62 6.5047 -116.2374 6.7234 126.848 -63.1339 117.7204 -179.2308 1.6235 58.0668 -121.079 132.4363 -50.7646 14.8542 -168.3466 -107.5134 69.2857 -0.6467 -179.901 178.7939 -0.4604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 12246 NPrTT= 58401 LenC2= 10735 LenP2D= 33080. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 260 RedAO= T EigKep= 1.19D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00229 0.00801 0.00920 0.00956 0.00996 0.01474 0.01901 0.01989 0.02097 0.02680 0.03565 0.03754 0.04114 0.04297 0.04745 0.04820 0.05115 0.05565 0.05833 0.06196 0.06362 0.07759 0.07795 0.08465 0.09841 0.10179 0.10195 0.10248 0.10619 0.10646 0.10667 0.11074 0.12478 0.13343 0.15423 0.15987 0.16007 0.16013 0.16023 0.16028 0.16234 0.16460 0.16639 0.18849 0.21578 0.22295 0.22582 0.22859 0.23673 0.24870 0.24942 0.25009 0.25181 0.25666 0.25732 0.26761 0.27733 0.28158 0.29447 0.29890 0.30817 0.31371 0.31678 0.32845 0.34127 0.34223 0.34261 0.34285 0.34304 0.34379 0.35028 0.36202 0.37541 0.38135 0.40146 0.47116 0.49201 0.49735 0.99353 1.02406 RFO step: Lambda=-7.16952131D-08. 1 2 0.00070192 0.00000052 0.00000030 0.00000003 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 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 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 3.78545 3.78563 3.46198 3.45257 3.34209 3.33962 2.61355 2.80957 2.63875 2.80581 2.36741 2.35594 2.99205 2.98357 2.90120 3.01607 2.97769 2.91202 2.96672 2.88353 2.07719 2.89462 2.09368 2.56838 2.08338 2.07505 2.08321 2.08377 2.08341 2.07588 2.02087 2.01325 1.99575 2.02521 2.02471 1.76265 1.88602 1.73524 2.05182 2.02313 2.00082 1.79329 1.82248 1.73104 1.79753 1.97533 1.89276 1.95141 1.94616 1.89913 1.79193 2.05673 1.85838 2.01332 1.90102 1.83476 1.87083 1.98538 1.99385 2.00285 1.99151 1.61569 2.16829 2.24062 1.87154 2.16416 2.23707 1.87814 2.16455 1.93056 2.18806 2.14876 1.94605 2.18374 1.91794 1.82541 1.91978 1.94363 1.91072 1.94493 1.91666 1.92233 1.82757 1.90822 1.94234 1.94554 -0.05455 3.09216 -1.03415 -3.12212 1.07063 0.03614 3.07910 1.11743 -0.98504 -3.07873 -2.89417 1.27896 -0.83003 -0.70626 -2.81631 1.35788 1.10562 -1.00443 -3.11343 -1.04368 1.11970 -3.10237 3.07154 -1.04826 1.01285 1.14064 -2.97917 -0.91805 -0.41546 2.79979 1.85191 -1.21601 -2.60012 0.61513 2.80347 0.57014 -1.48309 0.55940 -1.67393 2.55603 -1.24048 2.80937 0.75614 1.00995 -1.15105 3.06147 -3.01137 1.11081 -0.95985 -1.14089 2.98129 0.91063 0.45514 -2.77366 -1.81476 1.23963 2.62179 -0.60701 0.08878 2.34921 -1.87656 2.21508 -1.80768 0.24974 -1.93756 0.32287 2.38029 -1.48842 1.65837 2.77427 -0.36212 0.61697 -2.51943 2.29943 -0.94317 0.17617 -3.06643 -1.91796 1.12263 -0.01978 -3.06940 3.04411 -0.00550 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00004 -0.00008 0.00003 -0.00004 0.00002 0.00004 0.00005 -0.00006 0.00003 0.00002 -0.00005 0.00003 0.00002 0.00006 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00003 -0.00007 -0.00004 -0.00001 0.00002 -0.00003 -0.00011 0.00004 -0.00011 0.00004 -0.00002 0.00002 -0.00007 0.00009 0.00007 -0.00001 0.00003 0.00002 0.00004 0.00000 -0.00005 -0.00002 -0.00008 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00001 0.00005 0.00006 0.00004 -0.00007 -0.00019 -0.00002 0.00017 0.00010 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00005 -0.00014 0.00023 -0.00004 -0.00002 0.00007 -0.00006 -0.00005 0.00004 0.00003 -0.00005 -0.00005 0.00002 0.00003 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-0.00007 -0.00003 -0.00003 0.00004 0.00003 0.00005 0.00007 0.00003 0.00052 0.00050 0.00052 0.00016 0.00016 0.00060 0.00061 0.00058 -0.00013 -0.00012 -0.00018 -0.00017 -0.00017 -0.00023 -0.00029 -0.00028 -0.00034 -0.00004 -0.00001 -0.00004 -0.00003 0.00000 -0.00003 -0.00010 -0.00006 -0.00009 0.00026 0.00012 0.00040 0.00025 0.00038 0.00024 -0.00024 -0.00047 -0.00041 -0.00021 -0.00044 -0.00038 -0.00026 -0.00050 -0.00044 0.00031 0.00014 0.00025 0.00021 0.00004 0.00014 0.00011 -0.00006 0.00005 -0.00054 0.00004 -0.00034 0.00024 -0.00047 0.00011 0.00024 0.00037 0.00039 0.00032 0.00045 0.00047 0.00021 0.00034 0.00036 0.00054 0.00050 0.00048 0.00044 0.00063 0.00058 -0.00135 -0.00132 -0.00149 -0.00146 -0.00144 -0.00142 0.00023 -0.00038 0.00037 -0.00023 3.78544 3.78555 3.46193 3.45267 3.34218 3.33954 2.61330 2.80968 2.63858 2.80590 2.36744 2.35600 2.99180 2.98376 2.90131 3.01588 2.97783 2.91206 2.96692 2.88361 2.07714 2.89461 2.09360 2.56837 2.08339 2.07504 2.08322 2.08378 2.08341 2.07588 2.02090 2.01322 1.99575 2.02516 2.02476 1.76266 1.88611 1.73511 2.05167 2.02310 2.00096 1.79343 1.82235 1.73109 1.79756 1.97540 1.89280 1.95136 1.94608 1.89911 1.79189 2.05676 1.85830 2.01351 1.90091 1.83475 1.87092 1.98534 1.99388 2.00278 1.99153 1.61563 2.16817 2.24067 1.87162 2.16414 2.23719 1.87808 2.16469 1.93055 2.18793 2.14888 1.94625 2.18341 1.91789 1.82538 1.91971 1.94368 1.91079 1.94496 1.91659 1.92230 1.82754 1.90826 1.94236 1.94559 -0.05448 3.09219 -1.03363 -3.12162 1.07115 0.03631 3.07926 1.11803 -0.98443 -3.07815 -2.89430 1.27884 -0.83022 -0.70643 -2.81647 1.35766 1.10533 -1.00471 -3.11377 -1.04372 1.11969 -3.10241 3.07151 -1.04826 1.01282 1.14054 -2.97923 -0.91814 -0.41520 2.79991 1.85231 -1.21576 -2.59974 0.61537 2.80324 0.56967 -1.48349 0.55920 -1.67437 2.55565 -1.24075 2.80887 0.75571 1.01026 -1.15091 3.06172 -3.01116 1.11085 -0.95970 -1.14078 2.98123 0.91068 0.45460 -2.77361 -1.81510 1.23987 2.62132 -0.60689 0.08902 2.34958 -1.87616 2.21540 -1.80723 0.25021 -1.93735 0.32321 2.38065 -1.48788 1.65887 2.77476 -0.36168 0.61759 -2.51884 2.29808 -0.94449 0.17469 -3.06789 -1.91940 1.12121 -0.01956 -3.06977 3.04449 -0.00573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.003834 0.000702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.020600e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 16 20 20 20 21 21 21 15 15 11 12 16 17 18 20 19 21 18 19 13 15 16 14 15 17 14 18 22 19 23 17 24 25 26 27 28 29 2.0032 2.0033 1.832 1.827 1.7686 1.7672 1.383 1.4868 1.3964 1.4848 1.2528 1.2467 1.5833 1.5788 1.5352 1.596 1.5757 1.541 1.5699 1.5259 1.0992 1.5318 1.1079 1.3591 1.1025 1.0981 1.1024 1.1027 1.1025 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 3 3 3 13 13 15 4 4 4 14 14 15 11 11 11 14 14 18 12 12 12 13 13 19 1 1 1 2 2 11 5 5 11 6 6 12 7 7 9 8 8 10 7 7 7 24 24 25 8 8 8 27 27 28 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 13 15 16 15 16 16 14 15 17 15 17 17 14 18 22 18 22 22 13 19 23 19 23 23 2 11 12 11 12 12 11 17 17 12 16 16 9 13 13 10 14 14 24 25 26 25 26 26 27 28 29 28 29 29 115.7871 115.3506 114.3478 116.0358 116.0075 100.9925 108.0609 99.422 117.5607 115.9169 114.6383 102.7478 104.4207 99.1814 102.9908 113.178 108.4471 111.8076 111.5067 108.8119 102.6703 117.8421 106.4774 115.3549 108.9204 105.1242 107.1904 113.7536 114.2391 114.7551 114.1049 92.5722 124.2338 128.378 107.2315 123.9971 128.1744 107.6093 124.0193 110.6131 125.3668 123.1148 111.5003 125.1192 109.8896 104.5885 109.9955 111.3617 109.4765 111.4361 109.8165 110.1413 104.712 109.3328 111.2877 111.4712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 18 21 21 19 19 19 3 3 3 15 15 15 16 16 16 3 3 3 13 13 13 16 16 16 3 3 13 13 15 15 4 4 4 15 15 15 17 17 17 4 4 4 14 14 14 17 17 17 4 4 14 14 15 15 11 11 11 18 18 18 22 22 22 11 11 14 14 22 22 12 12 13 13 23 23 5 5 11 7 7 7 7 7 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 18 18 20 20 20 19 19 21 21 21 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 9 13 24 25 26 10 14 27 28 29 14 18 22 14 18 22 14 18 22 1 2 12 1 2 12 1 2 12 5 17 5 17 5 17 13 19 23 13 19 23 13 19 23 1 2 11 1 2 11 1 2 11 6 16 6 16 6 16 12 19 23 12 19 23 12 19 23 7 9 7 9 7 9 8 10 8 10 8 10 6 12 6 -3.1255 177.1675 -59.2523 -178.8842 61.3425 2.0709 176.4195 64.024 -56.4387 -176.3985 -165.8239 73.2792 -47.5574 -40.4656 -161.3625 77.8009 63.3471 -57.5498 -178.3864 -59.7985 64.1542 -177.7527 175.9863 -60.061 58.0321 65.3537 -170.6936 -52.6005 -23.8043 160.4163 106.1069 -69.6725 -148.9762 35.2445 160.6271 32.6668 -84.9745 32.0513 -95.909 146.4496 -71.0746 160.9651 43.3238 57.866 -65.9505 175.4095 -172.5385 63.6449 -54.9951 -65.3681 170.8153 52.1753 26.0775 -158.9189 -103.9779 71.0257 150.2175 -34.7789 5.0867 134.5997 -107.5187 126.9146 -103.5724 14.3092 -111.0139 18.4991 136.3807 -85.2801 95.0178 158.9542 -20.7479 35.3497 -144.3524 131.7477 -54.0397 10.0939 -175.6936 -109.8908 64.3218 -1.1335 -175.8635 174.4149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 497.73529999999977 AuxInfo=1/0/N:20,21,13,14,16,17,18,19,11,12,15,1,2,5,6,3,4,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,18.1,19.1/rA:29BrBrClClClClOOO1O1CCCCCC3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s3;s4;s11;s12s13;s1s2s11s12;s5s11;s6s12s16;s7s9s13;s8s10s14;s7;s8;s13;s14;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.130933 0.000000 3.622372 3.677814 0.000000 3.608098 3.656403 5.576845 0.000000 4.226863 5.674851 3.187247 5.452139 0.000000 4.249928 5.667764 5.464499 3.175548 3.527800 0.000000 5.852632 5.153230 2.902487 6.250329 3.701233 5.730660 0.000000 5.694544 3.218149 4.917992 4.326630 6.356328 6.053751 4.367388 0.000000 6.251465 5.591464 4.464008 5.381193 4.056608 4.674224 2.270408 3.992314 0.000000 5.501807 3.651752 6.073677 2.829290 6.770260 5.229238 5.889107 2.262641 4.885373 0.000000 2.955194 2.979014 1.729158 3.955744 2.802709 3.981907 2.925176 3.908458 3.529475 4.613482 0.000000 2.960102 2.968269 3.962287 1.725385 3.986046 2.798947 4.585132 3.602180 4.011617 3.073947 2.275576 0.000000 4.247696 3.185653 2.744931 4.033803 3.746042 4.404532 2.338428 2.655681 2.452334 3.741380 1.564981 2.447462 0.000000 4.262318 3.210616 4.035302 2.763859 4.402704 3.708785 3.732527 2.363911 2.890908 2.447206 2.451638 1.568107 1.558775 0.000000 1.941576 1.939873 2.855641 2.847414 3.901698 3.906153 4.390168 3.808086 4.621288 3.919547 1.581965 1.583502 2.430035 2.447813 0.000000 3.156431 4.206806 2.759007 3.885952 1.668404 2.748480 3.467168 4.929189 3.496394 5.163246 1.535818 2.333855 2.498542 2.878175 2.378644 0.000000 3.164339 4.203340 3.894630 2.751229 2.748250 1.667052 4.403688 4.784759 3.785828 4.426815 2.330556 1.537252 2.884907 2.479406 2.380786 1.352751 0.000000 5.451609 4.685434 3.327026 5.147963 3.614800 4.751738 1.369143 3.539094 1.206354 4.739812 2.562750 3.581470 1.515273 2.549738 3.800760 2.930820 3.502769 0.000000 5.038792 3.099093 5.015473 3.035793 5.885023 4.932271 4.707346 1.377820 3.902771 1.203369 3.624877 2.566797 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0.48323 0.90757 0.89863 0.74383 1.22402 0.97487 1.00847 1.10089 0.90698 1.80348 1.79698 1.78835 0.22623 0.22712 0.22768 0.94501 0.85770 0.74972 0.87987 0.79169 0.60457 1.13236 0.85927 0.95127 0.88060 1.11077 1.12930 1.19982 0.28499 0.30946 0.37839 1.13234 0.85933 0.94730 0.87840 1.10750 1.13552 1.20121 0.30191 0.31082 0.39285 1.13245 0.85920 0.97496 0.83470 1.16557 1.15660 1.08901 0.39247 0.37726 0.20344 1.13246 0.85917 0.97616 0.83701 1.16510 1.15580 1.08933 0.25609 0.34820 0.33942 1.17443 0.81371 0.70882 0.74677 0.85843 0.87264 0.82254 0.09667 0.10127 0.04462 1.17442 0.81371 0.70936 0.74482 0.85188 0.85962 0.84443 0.11219 0.10095 0.07299 1.17429 0.81386 0.71974 0.61623 0.87038 0.86275 0.90051 0.04623 0.04778 0.16191 1.17428 0.81391 0.71699 0.62437 0.86471 0.83549 0.93447 0.04997 -0.00355 0.21397 1.17483 0.81355 0.71253 0.92361 0.79660 0.79281 0.82982 0.21648 0.19865 0.16039 1.17427 0.81388 0.73701 0.55954 0.82709 0.89245 0.89920 -0.08695 0.18658 0.06247 1.17428 0.81387 0.73764 0.55065 0.89735 0.86922 0.84794 0.01042 0.12429 0.01236 1.17452 0.81380 0.80387 0.21397 0.80280 0.82915 0.85359 0.12142 0.12138 0.07040 1.17453 0.81383 0.80208 0.22106 0.93056 0.78755 0.76363 0.07560 0.10305 0.14089 1.17433 0.81429 0.75428 0.66800 0.84907 0.83243 0.96716 0.13543 0.12731 0.18121 1.17434 0.81429 0.75392 0.66924 0.72535 0.95063 0.97127 0.06575 0.18452 0.18829 0.48927 0.11738 0.49228 0.16838 0.51326 0.24402 0.51386 0.24715 0.51317 0.24277 0.51339 0.23734 0.51267 0.24000 0.51482 0.25286 -0.7729 -3.8191 1.0262 4.0294 -157.3549 -157.9309 -171.9692 -3.4639 6.3492 -4.5801 5.0635 4.4874 -9.5509 -3.4639 6.3492 -4.5801 40.0387 -224.0524 -64.0930 -1.7427 -122.2684 4.5553 22.2995 -52.2865 -11.5648 0.3779 -3710.0949 -3309.5410 -2098.7203 -97.0706 58.5905 18.1459 8.5224 -45.1896 -26.2094 -1082.7573 -989.6059 -942.2305 -7.3364 -31.4686 -36.9923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 497.73529999999977 AuxInfo=1/0/N:20,21,13,14,16,17,18,19,11,12,15,1,2,5,6,3,4,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,18.1,19.1/rA:29BrBrClClClClOOO1O1CCCCCC3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s3;s4;s11;s12s13;s1s2s11s12;s5s11;s6s12s16;s7s9s13;s8s10s14;s7;s8;s13;s14;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.224566 0.000000 3.634554 3.713244 0.000000 3.614173 3.713008 5.707532 0.000000 4.410500 5.860298 3.399382 5.620842 0.000000 4.435971 5.853732 5.642246 3.370898 3.549500 0.000000 6.219856 5.187607 3.359697 6.520409 4.266808 6.101707 0.000000 5.978180 3.493548 5.188429 4.551024 6.505484 6.160583 4.092363 0.000000 6.180031 5.647350 4.493731 5.506078 3.743425 4.465775 2.328295 4.100686 0.000000 5.851036 4.056265 6.352476 3.097715 6.857727 5.244191 5.740546 2.325136 4.851693 0.000000 3.008876 3.025664 1.832002 4.041497 2.922283 4.071999 3.229951 4.069343 3.418092 4.767307 0.000000 3.014526 3.012370 4.048015 1.827019 4.085008 2.922879 4.778114 3.728217 3.962204 3.210560 2.280118 0.000000 4.322763 3.209222 2.873130 4.172593 3.840821 4.494745 2.393129 2.728926 2.471992 3.804153 1.583325 2.472076 0.000000 4.354598 3.283369 4.161867 2.929797 4.457835 3.767650 3.749854 2.421572 2.901047 2.469368 2.467613 1.596034 1.569923 0.000000 2.003176 2.003270 2.896227 2.887462 4.030330 4.031634 4.597022 4.020991 4.547407 4.183793 1.578838 1.575725 2.439873 2.477926 0.000000 3.208351 4.262016 2.860031 3.976865 1.768557 2.817702 3.895098 5.033707 3.282681 5.228363 1.535247 2.342869 2.524109 2.878552 2.375567 0.000000 3.213263 4.256553 3.992183 2.839014 2.821291 1.767248 4.745556 4.870430 3.622145 4.461372 2.332478 1.540973 2.914142 2.479298 2.373265 1.359129 0.000000 5.550047 4.711182 3.470601 5.340065 3.691898 4.851200 1.383030 3.493118 1.252781 4.688937 2.595591 3.642287 1.525897 2.563760 3.829474 2.995971 3.581487 0.000000 5.296882 3.364442 5.234688 3.275599 5.979949 5.000733 4.537753 1.396369 3.913778 1.246709 3.736426 2.679033 2.621167 1.531768 3.419957 4.384097 3.891998 3.555667 0.000000 7.513548 6.673688 4.521770 7.766366 4.810426 6.888524 1.486759 5.291205 2.747928 6.887951 4.534931 6.034773 3.773683 4.973526 5.981977 4.891975 5.772964 2.431515 5.749853 0.000000 7.178465 4.397583 6.537968 5.457760 7.988052 7.422521 5.335351 1.484769 5.394526 2.729787 5.514520 4.998097 4.207958 3.791417 5.305223 6.498338 6.241688 4.871364 2.435111 6.411781 0.000000 4.684507 2.823831 2.956514 4.689619 4.748205 5.520491 2.482950 2.279837 3.262253 3.913414 2.194672 3.163691 1.099202 2.222204 2.790894 3.471974 3.889109 2.149027 2.681008 3.946942 3.648148 0.000000 5.078556 4.384246 4.817954 3.323272 4.377548 3.363648 3.888040 3.036202 2.362609 2.771335 3.110275 2.185849 2.195485 1.107928 3.363162 3.044198 2.512316 2.541297 2.111730 4.858228 4.299898 3.022433 0.000000 7.468093 7.102301 4.593485 7.860111 4.185439 6.513933 2.131009 5.989010 2.737746 7.334886 4.594563 6.110883 4.106187 5.240074 6.117477 4.626592 5.570170 2.715557 6.233048 1.102479 7.210382 4.514920 5.001168 0.000000 8.014735 7.054325 4.717811 8.568633 5.488427 7.837512 2.058788 5.848008 3.809506 7.655442 5.104202 6.811413 4.449030 5.784107 6.551744 5.633620 6.618975 3.304453 6.476525 1.098068 6.878321 4.408150 5.802746 1.817455 0.000000 8.178845 7.125987 5.424388 7.968703 5.522213 7.146758 2.132276 5.192788 2.729723 6.734605 5.174039 6.346374 4.147517 5.100771 6.511078 5.479147 6.165122 2.732154 5.687890 1.102387 6.167334 4.314543 4.836582 1.800324 1.818184 0.000000 7.021036 4.111034 6.821577 5.272132 8.438105 7.678077 6.116009 2.128503 6.200944 2.774158 5.804815 5.094401 4.706897 4.171357 5.304572 6.837269 6.489105 5.615665 2.748818 7.302127 1.102684 4.115062 4.822548 8.070953 7.743967 7.149500 0.000000 7.839490 5.275136 7.317663 5.680804 8.384450 7.505411 5.817423 2.132451 5.509292 2.651202 6.137188 5.376190 4.752533 4.104717 5.955167 6.929812 6.538941 5.227437 2.698581 6.748773 1.102492 4.386178 4.357393 7.505955 7.310282 6.346340 1.798979 0.000000 7.751038 4.839684 6.648926 6.404045 8.370210 8.205410 5.227207 2.059053 5.675482 3.792248 5.887247 5.752678 4.545842 4.477014 5.863925 6.991803 6.922104 5.046196 3.312815 6.210501 1.098509 3.807531 4.995165 7.121087 6.523351 5.951423 1.817187 1.819015 0.000000 0.1750183 0.1713744 0.1403521 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= 247 247 248 249 249 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 12246 NPrTT= 58401 LenC2= 10658 LenP2D= 32646. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 260 RedAO= T EigKep= 1.16D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 250 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2590.22123813429 -2589.81178258001 0.409455554276 -2590.31955921778 -0.507776637772 -2590.37551155536 -0.055952337578 -2590.50374748691 -0.128235931546 -2590.52534565995 -0.021598173045 -2590.52753434678 -0.002188686832 -2590.52801090588 -0.000476559101 -2590.52805181431 -0.000040908430 -2590.52805553403 -0.000003719716 -2590.52805629403 -0.000000760004 -2590.52805637370 -0.000000079668 -2590.52805637997 -0.000000006265 -2590.52805638079 -0.000000000826 -2590.52805638115 -0.000000000355 -2590.52805638115 -0.000000000004 -2590.52805638115 0.000000000000 -2590.52805638 17 2.565924193869e+03 -1.108752237861e+04 3.446145647436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224528 IEndB= 224528 NGot= 402653184 MDV= 402513157 LenX= 402513157 LenY= 402445116 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. -3.04089018e-01 -1.50255084e+00 4.03734478e-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 35 35 17 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008936153 0.019748257 0.006304301 0.015366852 -0.004069178 0.015236913 -0.020433338 -0.003913339 0.044333360 0.027288343 0.039943481 -0.013125584 -0.057195513 -0.003860738 -0.007167144 -0.015146142 0.026821807 -0.048242049 0.002250529 0.000214707 0.012163920 -0.010106257 -0.013503630 0.004939857 0.003384071 -0.012795533 -0.068310304 0.052620243 0.030247575 -0.031484523 0.019180830 0.007981366 -0.027527682 -0.024851209 -0.022989839 0.013036464 0.014623978 -0.005998988 0.002387027 -0.006230028 -0.005949282 -0.011397434 -0.008358738 -0.009226182 -0.015730451 0.046570594 0.003035937 0.005245401 0.012588070 -0.022557902 0.039542590 0.002240975 0.014441979 0.055214319 -0.039986948 -0.030466717 0.021759723 -0.004734284 -0.002808850 0.006387285 -0.000850497 -0.005800877 0.002988955 -0.008337375 0.010243899 -0.011003914 0.001329445 0.004520655 0.012248733 -0.004661782 -0.001123460 -0.004314868 -0.004616092 -0.004822689 -0.001910037 -0.000335639 -0.005371078 -0.003394763 0.005643303 0.002262739 0.002339857 0.005563976 -0.001310092 -0.002556260 0.006128786 -0.002894028 0.002036308 0.068310304 0.020736027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2590.56755197902 -2590.56758001744 -0.000028038427 -2590.56758008032 -0.000000062872 -2590.56758011047 -0.000000030152 -2590.56758025879 -0.000000148325 -2590.56758026457 -0.000000005779 -2590.56758026490 -0.000000000326 -2590.56758026491 -0.000000000011 -2590.56758026500 -0.000000000093 -2590.56758027 9 2.564366400054e+03 -1.094900981808e+04 3.377847617011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224528 IEndB= 224528 NGot= 402653184 MDV= 402513157 LenX= 402513157 LenY= 402445116 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.745039 -100.743524 -100.725943 -100.720702 -18.832619 -18.828610 -18.787153 -18.780216 -10.055117 -10.055069 -10.053301 -10.038953 -10.037364 -10.007776 -10.006968 -9.973370 -9.969484 -9.967135 -9.965484 -9.223717 -9.222196 -9.204732 -9.199525 -7.050017 -7.048532 -7.035697 -7.034760 -7.034193 -7.033185 -7.031244 -7.026233 -7.016393 -7.016120 -7.011157 -7.010670 -1.035787 -1.029922 -0.957309 -0.952020 -0.913478 -0.834641 -0.828956 -0.799461 -0.787390 -0.778515 -0.757535 -0.736828 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0.00305 -0.06924 0.07541 -0.04855 0.01760 -0.01704 -0.02120 -0.02676 0.00846 0.02547 0.03148 -0.00040 0.01204 -0.00108 -0.00175 -0.00326 0.00128 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21825 0.76175 1.31996 0.96796 1.34242 0.45551 0.20571 0.48115 0.03339 0.01605 0.02893 1.21803 0.76237 1.11915 1.34944 1.17007 0.31577 0.47557 0.36100 0.02527 0.02892 0.02084 0.74385 1.22398 0.97517 1.00933 1.09793 0.91205 1.79643 1.80254 1.78803 0.22759 0.22691 0.22838 0.84569 0.92547 0.73749 0.79896 0.91794 0.63903 0.74386 1.22397 0.97536 1.00886 1.10176 0.91128 1.79237 1.79325 1.80127 0.22785 0.22774 0.22704 0.79473 0.80637 0.90908 0.71429 0.73149 0.89303 0.74385 1.22398 0.97534 1.00867 1.10168 0.91963 1.78154 1.80233 1.80310 0.22863 0.22707 0.22672 0.65742 0.92085 0.93433 0.53363 0.93003 0.91242 0.74386 1.22398 0.97531 1.00873 1.10333 0.91297 1.80352 1.79847 1.78497 0.22658 0.22738 0.22841 0.94098 0.87174 0.70044 0.91244 0.85153 0.60000 1.13242 0.85924 0.95559 0.89097 1.15253 1.07167 1.18778 0.35049 0.25632 0.38091 1.13241 0.85927 0.95161 0.89303 1.10560 1.10831 1.20009 0.31974 0.30226 0.40008 1.13254 0.85912 0.97771 0.85892 1.10964 1.20844 1.05484 0.38975 0.42027 0.21218 1.13255 0.85910 0.97992 0.85898 1.14691 1.15564 1.06836 0.27676 0.37855 0.33960 1.17456 0.81369 0.70985 0.78265 0.83276 0.86531 0.79566 0.09234 0.08481 0.05636 1.17456 0.81370 0.70965 0.79223 0.82190 0.83376 0.83708 0.10241 0.11717 0.03244 1.17430 0.81388 0.72384 0.61499 0.85799 0.85631 0.91552 0.04976 0.03525 0.16813 1.17432 0.81390 0.72118 0.62735 0.85976 0.81897 0.94285 0.05378 0.00238 0.18836 1.17492 0.81357 0.71824 0.90860 0.78754 0.77245 0.81483 0.21776 0.20422 0.13698 1.17441 0.81389 0.73383 0.62724 0.79903 0.87019 0.88098 -0.08517 0.18106 0.01438 1.17443 0.81387 0.73425 0.60994 0.88658 0.85233 0.80647 -0.02296 0.13622 -0.00610 1.17461 0.81385 0.80407 0.25634 0.78161 0.81888 0.84246 0.14297 0.09864 0.05306 1.17463 0.81385 0.80359 0.25727 0.90461 0.77468 0.75579 0.07119 0.10747 0.12840 1.17437 0.81431 0.75286 0.67786 0.86186 0.81318 0.95445 0.14399 0.12771 0.17910 1.17437 0.81431 0.75243 0.67817 0.71958 0.92734 0.98116 0.07290 0.18142 0.19381 0.50218 0.10623 0.50046 0.15847 0.50911 0.24253 0.51223 0.24613 0.50928 0.24400 0.50957 0.23925 0.50881 0.24100 0.51247 0.25154 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 Br Br Cl Cl Cl Cl O O O O C C C C C C C C C C C H H H H H H H H 0.168906 0.153571 0.103235 0.116394 0.068804 0.085360 -0.237910 -0.272416 -0.223414 -0.196392 -0.208004 -0.234905 -0.209973 -0.202846 -0.549113 -0.009845 0.014971 0.213514 0.208514 -0.499697 -0.495494 0.391592 0.341065 0.248359 0.241648 0.246722 0.251173 0.250186 0.235994 0.00000 -1.18175809e-01 -1.83063069e+00 4.84780064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3004 -4.6530 1.2322 4.8227 -159.3779 -154.0335 -173.6317 -3.6325 6.1927 -3.1191 2.9698 8.3142 -11.2840 -3.6325 6.1927 -3.1191 63.2209 -293.5789 -62.1241 4.1895 -140.3488 7.9057 27.2840 -69.9548 -16.7027 0.3400 -3702.6762 -3645.8147 -2254.3674 -43.1993 69.6956 105.0764 14.5049 -38.3432 -40.1232 -1126.7962 -1030.5401 -1039.4372 -19.2752 -35.0442 -14.6655 0 -2590.5675803 2.848E-9 3.409E-5 2.2079517,6.1814068,-8.3893585,-2.7006717,4.6041523,-2.3189893 C01 [X(C11H8Br2Cl4O4)] -0.1181758 -1.8306307 0.4847801 @ -0.000001621 -0.000004433 0.000007359 0.000000050 -0.000012533 0.000000873 0.000015486 -0.000006870 -0.000002003 0.000025074 0.000015243 -0.000004255 -0.000016803 -0.000000405 0.000015618 0.000005347 -0.000005006 0.000043175 0.000054874 0.000080586 -0.000032180 -0.000032178 0.000031411 -0.000025874 0.000006391 0.000017097 -0.000045309 0.000020230 0.000030144 -0.000042332 -0.000001972 -0.000102832 0.000012588 0.000001360 -0.000068391 -0.000006052 -0.000054454 0.000037434 0.000080169 0.000019704 0.000070909 -0.000064569 0.000015514 0.000061387 0.000034985 0.000026569 0.000029498 -0.000015670 -0.000030889 -0.000009692 -0.000056430 -0.000056200 -0.000091800 0.000088547 0.000004236 -0.000065719 0.000057476 -0.000025035 -0.000027527 -0.000009715 0.000026049 -0.000010364 -0.000007975 -0.000006405 0.000006235 -0.000023303 -0.000005382 0.000011420 0.000025385 -0.000002083 0.000007875 0.000001747 0.000004212 0.000001900 0.000001536 0.000007797 0.000000072 -0.000003332 0.000001964 0.000004581 -0.000004995 -0.000001538 0.000001540 -0.000016012 -0.000000297 -0.000001761 -0.000009454 497.73529999999977 AuxInfo=1/0/N:20,21,13,14,16,17,18,19,11,12,15,1,2,5,6,3,4,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,18.1,19.1/rA:29BrBrClClClClOOO1O1CCCCCC3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s3;s4;s11;s12s13;s1s2s11s12;s5s11;s6s12s16;s7s9s13;s8s10s14;s7;s8;s13;s14;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000283927 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H8Br2Cl4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 497.73529999999977 0 1 AuxInfo=1/0/N:20,21,13,14,16,17,18,19,11,12,15,1,2,5,6,3,4,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,18.1,19.1/rA:29BrBrClClClClOOO1O1CCCCCC3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s3;s4;s11;s12s13;s1s2s11s12;s5s11;s6s12s16;s7s9s13;s8s10s14;s7;s8;s13;s14;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28007.inp" -scrdir="/scratch/" chk=000283927-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 000283927 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 79 79 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000472 0.000116 0.108328 0.031679 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.550845e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2416.2282865787 260 574 260 94 94 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 29 29 29 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 0 497.73529999999977 AuxInfo=1/0/N:20,21,13,14,16,17,18,19,11,12,15,1,2,5,6,3,4,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,18.1,19.1/rA:29BrBrClClClClOOO1O1CCCCCC3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s3;s4;s11;s12s13;s1s2s11s12;s5s11;s6s12s16;s7s9s13;s8s10s14;s7;s8;s13;s14;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.224565 0.000000 3.634554 3.713244 0.000000 3.614172 3.713007 5.707532 0.000000 4.410499 5.860298 3.399382 5.620841 0.000000 4.435971 5.853732 5.642245 3.370899 3.549500 0.000000 6.219855 5.187607 3.359697 6.520408 4.266809 6.101707 0.000000 5.978179 3.493549 5.188429 4.551023 6.505483 6.160583 4.092363 0.000000 6.180030 5.647350 4.493731 5.506077 3.743425 4.465774 2.328295 4.100685 0.000000 5.851036 4.056265 6.352476 3.097715 6.857727 5.244191 5.740546 2.325136 4.851692 0.000000 3.008877 3.025664 1.832001 4.041497 2.922282 4.071999 3.229950 4.069343 3.418091 4.767308 0.000000 3.014525 3.012370 4.048015 1.827019 4.085007 2.922879 4.778114 3.728217 3.962204 3.210561 2.280118 0.000000 4.322762 3.209223 2.873129 4.172593 3.840821 4.494745 2.393129 2.728925 2.471992 3.804154 1.583324 2.472077 0.000000 4.354597 3.283370 4.161867 2.929797 4.457835 3.767650 3.749854 2.421571 2.901047 2.469368 2.467613 1.596035 1.569923 0.000000 2.003175 2.003270 2.896227 2.887462 4.030330 4.031635 4.597022 4.020991 4.547407 4.183794 1.578839 1.575726 2.439873 2.477927 0.000000 3.208351 4.262016 2.860031 3.976865 1.768557 2.817703 3.895098 5.033707 3.282681 5.228363 1.535247 2.342868 2.524109 2.878552 2.375567 0.000000 3.213263 4.256553 3.992182 2.839014 2.821290 1.767249 4.745556 4.870430 3.622145 4.461372 2.332478 1.540973 2.914142 2.479299 2.373265 1.359129 0.000000 5.550047 4.711182 3.470601 5.340064 3.691898 4.851200 1.383031 3.493118 1.252781 4.688937 2.595591 3.642286 1.525897 2.563759 3.829473 2.995971 3.581487 0.000000 5.296882 3.364442 5.234688 3.275598 5.979949 5.000733 4.537753 1.396368 3.913778 1.246709 3.736427 2.679034 2.621168 1.531768 3.419957 4.384098 3.891999 3.555667 0.000000 7.513549 6.673689 4.521770 7.766366 4.810426 6.888524 1.486760 5.291206 2.747929 6.887951 4.534931 6.034773 3.773683 4.973526 5.981977 4.891975 5.772964 2.431516 5.749853 0.000000 7.178464 4.397584 6.537968 5.457759 7.988052 7.422521 5.335351 1.484770 5.394526 2.729786 5.514520 4.998097 4.207959 3.791417 5.305223 6.498338 6.241688 4.871364 2.435111 6.411782 0.000000 4.684507 2.823831 2.956513 4.689619 4.748205 5.520491 2.482950 2.279837 3.262253 3.913414 2.194672 3.163692 1.099202 2.222204 2.790893 3.471974 3.889109 2.149027 2.681008 3.946942 3.648149 0.000000 5.078555 4.384245 4.817954 3.323271 4.377548 3.363648 3.888040 3.036201 2.362608 2.771335 3.110274 2.185849 2.195485 1.107928 3.363162 3.044198 2.512316 2.541296 2.111730 4.858228 4.299898 3.022433 0.000000 7.468092 7.102301 4.593484 7.860111 4.185439 6.513932 2.131009 5.989010 2.737746 7.334886 4.594562 6.110883 4.106187 5.240074 6.117477 4.626592 5.570170 2.715557 6.233048 1.102479 7.210382 4.514920 5.001168 0.000000 8.014734 7.054325 4.717810 8.568633 5.488427 7.837511 2.058788 5.848008 3.809507 7.655443 5.104201 6.811413 4.449029 5.784107 6.551743 5.633619 6.618974 3.304454 6.476525 1.098068 6.878322 4.408150 5.802746 1.817455 0.000000 8.178846 7.125987 5.424389 7.968703 5.522214 7.146758 2.132277 5.192788 2.729724 6.734605 5.174040 6.346374 4.147517 5.100771 6.511079 5.479148 6.165122 2.732155 5.687891 1.102387 6.167334 4.314544 4.836582 1.800324 1.818185 0.000000 7.021036 4.111035 6.821578 5.272132 8.438105 7.678077 6.116009 2.128503 6.200944 2.774158 5.804816 5.094402 4.706898 4.171357 5.304572 6.837269 6.489105 5.615665 2.748817 7.302127 1.102683 4.115063 4.822548 8.070952 7.743968 7.149500 0.000000 7.839490 5.275137 7.317663 5.680803 8.384450 7.505411 5.817422 2.132452 5.509292 2.651201 6.137188 5.376191 4.752534 4.104717 5.955167 6.929812 6.538941 5.227437 2.698581 6.748774 1.102493 4.386179 4.357392 7.505955 7.310283 6.346340 1.798979 0.000000 7.751038 4.839685 6.648927 6.404045 8.370210 8.205410 5.227207 2.059054 5.675482 3.792248 5.887248 5.752679 4.545843 4.477015 5.863926 6.991803 6.922104 5.046196 3.312816 6.210502 1.098510 3.807532 4.995165 7.121088 6.523352 5.951424 1.817187 1.819016 0.000000 C11H8Br2Cl4O4 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 0 497.73529999999977 AuxInfo=1/0/N:20,21,13,14,16,17,18,19,11,12,15,1,2,5,6,3,4,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,18.1,19.1/rA:29BrBrClClClClOOO1O1CCCCCC3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;s3;s4;s11;s12s13;s1s2s11s12;s5s11;s6s12s16;s7s9s13;s8s10s14;s7;s8;s13;s14;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1750183 0.1713744 0.1403521 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= 12246 NPrTT= 58401 LenC2= 10658 LenP2D= 32646. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 260 RedAO= T EigKep= 1.16D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 250 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2590.26111384682 -2589.54858675388 0.712527092941 -2590.34618905344 -0.797602299563 -2590.45596803219 -0.109778978751 -2590.53937310254 -0.083405070354 -2590.56396318397 -0.024590081426 -2590.56676610632 -0.002802922350 -2590.56747678082 -0.000710674500 -2590.56752906094 -0.000052280120 -2590.56753326109 -0.000004200154 -2590.56753416951 -0.000000908418 -2590.56753446987 -0.000000300360 -2590.56753456870 -0.000000098828 -2590.56753460636 -0.000000037664 -2590.56753460835 -0.000000001985 -2590.56753460899 -0.000000000641 -2590.56753460901 -0.000000000020 -2590.56753460906 -0.000000000045 -2590.56753461 18 2.564366405981e+03 -1.094901007257e+04 3.377847845397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224944 IEndB= 224944 NGot= 402653184 MDV= 402512741 LenX= 402512741 LenY= 402444700 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. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652630 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= 800000000 NMat= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.73D-14 1.11D-09 XBig12= 3.06D+02 4.97D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.73D-14 1.11D-09 XBig12= 1.70D+02 2.30D+00. 87 vectors produced by pass 2 Test12= 1.73D-14 1.11D-09 XBig12= 9.14D-01 1.35D-01. 87 vectors produced by pass 3 Test12= 1.73D-14 1.11D-09 XBig12= 1.58D-03 3.01D-03. 82 vectors produced by pass 4 Test12= 1.73D-14 1.11D-09 XBig12= 1.21D-06 1.37D-04. 27 vectors produced by pass 5 Test12= 1.73D-14 1.11D-09 XBig12= 2.11D-10 9.45D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.11D-09 XBig12= 4.46D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 460 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.916 0.087 212.503 16.052 -0.145 187.550 313.954 7.676 367.721 52.994 6.370 386.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5075.300S 2018-03-26T20:40:51.000+02:00 -100.74503 -100.74353 -100.72594 -100.72067 -18.83262 -18.82862 -18.78715 -18.78024 -10.05511 -10.05507 -10.05331 -10.03894 -10.03736 -10.00778 -10.00697 -9.97339 -9.96949 -9.96714 -9.96549 -9.22371 -9.22220 -9.20473 -9.19950 -7.05001 -7.04854 -7.03569 -7.03475 -7.03420 -7.03319 -7.03124 -7.02621 -7.01639 -7.01612 -7.01113 -7.01064 -1.03579 -1.02993 -0.95731 -0.95203 -0.91347 -0.83464 -0.82895 -0.79946 -0.78739 -0.77851 -0.75753 -0.73682 -0.70636 -0.67548 -0.66612 -0.65358 -0.60461 -0.55399 -0.53624 -0.52181 -0.50799 -0.50363 -0.49016 -0.47635 -0.45677 -0.44364 -0.44074 -0.43330 -0.42379 -0.42214 -0.42018 -0.41095 -0.40225 -0.39377 -0.39022 -0.38297 -0.37993 -0.36824 -0.35871 -0.35320 -0.34696 -0.32760 -0.32555 -0.32187 -0.30279 -0.30196 -0.29652 -0.28905 -0.28870 -0.28413 -0.28012 -0.27614 -0.27421 -0.27250 -0.26609 -0.26155 -0.25325 -0.24372 -0.23803 -0.11385 -0.08869 -0.08184 -0.07153 -0.07043 -0.06175 -0.02327 -0.01897 -0.01240 0.01660 0.02375 0.02844 0.04094 0.04870 0.06266 0.06427 0.06584 0.07219 0.07497 0.08010 0.09332 0.11318 0.11591 0.12681 0.13559 0.14105 0.15403 0.15764 0.16163 0.16699 0.17315 0.18523 0.19572 0.20054 0.20417 0.21526 0.22235 0.23290 0.23725 0.24969 0.25685 0.26455 0.27330 0.28802 0.29625 0.31447 0.31607 0.32685 0.33708 0.33836 0.34160 0.35831 0.36208 0.36839 0.37826 0.38494 0.39067 0.39904 0.41321 0.42016 0.42748 0.42935 0.43822 0.44583 0.45607 0.46705 0.47722 0.47933 0.49574 0.50387 0.50572 0.50872 0.51731 0.52891 0.54344 0.54718 0.58046 0.60619 0.60852 0.63615 0.65175 0.66221 0.67394 0.68608 0.69637 0.70147 0.70977 0.71348 0.72320 0.74187 0.74739 0.75395 0.75593 0.78014 0.80340 0.81071 0.81605 0.82902 0.84103 0.84758 0.85759 0.86764 0.90748 0.94182 0.94642 0.95582 0.98178 1.00573 1.02636 1.03307 1.03440 1.04573 1.05758 1.07482 1.08105 1.09813 1.11230 1.13494 1.16574 1.20012 1.23549 1.26703 1.33759 1.40863 1.55844 1.64860 1.65582 1.73024 1.74045 5.81551 5.84888 5.85349 5.85700 5.86617 5.88379 5.89410 5.90237 5.90632 5.91989 5.92771 5.94829 7.39715 7.83023 8.71919 8.88832 8.92693 8.96059 22.30447 22.41552 22.45205 22.48558 22.49311 22.49861 22.58339 22.58609 22.64095 22.65272 22.68073 41.48037 41.49379 41.52857 41.54843 217.60651 217.76009 217.85199 217.89490 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 Br Br Cl Cl Cl Cl O O O O C C C C C C C C C C C H H H H H H H H 0.168857 0.153595 0.103213 0.116220 0.068751 0.085400 -0.237941 -0.272420 -0.223447 -0.196415 -0.207726 -0.234307 -0.210102 -0.203563 -0.549290 -0.009767 0.014796 0.213650 0.208750 -0.499700 -0.495545 0.391630 0.341210 0.248369 0.241649 0.246735 0.251183 0.250204 0.236011 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 Br Br Cl Cl Cl Cl O O O O C C C C C C C C C C C 0.168857 0.153595 0.103213 0.116220 0.068751 0.085400 -0.237941 -0.272420 -0.223447 -0.196415 -0.207726 -0.234307 0.181529 0.137647 -0.549290 -0.009767 0.014796 0.213650 0.208750 0.237053 0.241852 0.00000 -1.73851353e+00 1.59237280e-01 -7.44146990e-01 1.95915633e+02 8.69888453e-02 2.12503279e+02 1.60519351e+01 -1.45484705e-01 1.87549919e+02 -7.7788 -7.2133 -0.0019 -0.0009 0.0011 6.1193 32.7343 35.7659 49.8817 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6720 35.6316 49.8764 65.9827 69.8675 74.5846 77.9423 82.1136 98.9371 101.4879 115.3093 124.7256 131.3881 144.6515 155.4410 162.2582 167.3542 178.5495 180.2112 199.6411 223.7734 230.7479 255.8962 266.0024 306.1331 320.9481 340.8363 346.1936 372.5959 455.7771 489.8330 545.8692 575.9624 589.4341 598.2064 627.8792 643.0618 713.1706 728.5850 766.8272 789.3390 811.8430 844.1417 846.1586 899.9842 938.5728 959.4777 976.9089 992.2722 1017.6625 1045.5830 1057.4796 1108.4517 1113.9040 1114.7953 1133.1264 1148.5870 1152.1903 1164.1820 1183.9445 1210.4885 1248.1422 1316.7628 1344.2950 1421.0177 1423.0096 1452.2138 1454.1297 1460.2284 1463.1473 1609.8755 1633.3012 1647.7521 3002.5414 3008.4334 3010.7803 3095.9101 3112.5423 3115.7909 3155.2392 3160.1039 6.6472 4.9377 5.8546 8.6949 9.1845 6.3256 6.6651 17.0186 1.1082 1.2851 7.4947 25.3649 21.5052 8.2037 33.2004 15.1931 26.8781 5.4003 13.4402 8.0586 8.5940 8.1683 6.9183 12.2983 7.4120 11.8617 12.3286 8.1876 13.1892 8.4133 8.8331 8.3951 6.9638 8.7475 9.3322 9.7058 6.8428 6.9411 6.5745 8.2681 8.8389 7.8485 9.9615 8.8552 8.8860 8.4723 8.8831 5.6755 7.5012 10.1078 4.7057 6.7607 4.0092 1.2795 1.2794 9.9830 1.4951 1.4654 2.9787 6.8424 1.4174 1.4484 1.3080 1.5313 1.1716 1.1977 1.0499 1.0493 1.0504 1.0506 12.0061 8.9783 10.7697 1.0822 1.0294 1.0294 1.0842 1.1048 1.1050 1.1052 1.1052 0.0042 0.0037 0.0086 0.0223 0.0264 0.0207 0.0239 0.0676 0.0064 0.0078 0.0587 0.2325 0.2187 0.1011 0.4726 0.2357 0.4435 0.1014 0.2572 0.1892 0.2536 0.2562 0.2669 0.5127 0.4093 0.7199 0.8438 0.5782 1.0788 1.0297 1.2487 1.4738 1.3611 1.7906 1.9676 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