Gaussian 09 GINC-KIMIK2025 CBGUSER 000146015 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 271.8929999999999 0 1 AuxInfo=1/0/N:8,9,4,5,10,11,6,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27BrBrOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s4;s5;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14199.inp" -scrdir="/scratch/" chk=000146015.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146015 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 79 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 3 3 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 (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 1 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 10 11 6 7 6 8 12 13 7 9 14 15 16 17 18 19 10 20 21 11 22 23 24 25 26 27 1.947 1.9469 1.4216 1.4204 1.5239 1.5313 1.0972 1.0974 1.5238 1.5312 1.0972 1.0973 1.0965 1.0964 1.0965 1.0965 1.5197 1.0971 1.0972 1.5196 1.0972 1.0971 1.0934 1.0933 1.0935 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 8 8 12 7 7 7 9 9 14 3 3 3 4 4 16 3 3 3 5 5 18 4 4 4 10 10 20 5 5 5 11 11 22 1 1 1 8 8 24 2 2 2 9 9 26 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 8 12 13 12 13 13 9 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 111.5681 112.244 109.2468 109.0904 110.0951 110.1451 105.8087 112.2472 109.2453 109.092 110.0948 110.1415 105.8092 109.9601 109.363 109.432 109.7222 109.7407 108.6001 109.9602 109.3842 109.4577 109.7081 109.731 108.5768 110.9695 109.3529 109.5655 110.1574 109.9313 106.7694 110.9759 109.348 109.5637 110.1539 109.9389 106.7653 109.7877 106.4978 106.7109 111.9958 112.0173 109.5483 109.7935 106.4995 106.716 111.9913 112.0114 109.5471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 8 8 8 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 9 9 9 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 16 17 5 18 19 3 16 17 3 16 17 3 16 17 10 20 21 10 20 21 10 20 21 3 18 19 3 18 19 3 18 19 11 22 23 11 22 23 11 22 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 179.9966 59.4536 -59.3941 179.9968 59.4578 -59.3896 -179.2045 -58.8786 60.3725 -56.7941 63.5318 -177.2171 58.4317 178.7576 -61.9913 -178.4798 59.8012 -56.9021 59.592 -62.1271 -178.8303 -56.7161 -178.4352 64.8616 -179.2083 -58.865 60.343 -56.7972 63.5461 -177.2458 58.4293 178.7726 -62.0194 -178.4835 59.801 -56.8934 59.5881 -62.1274 -178.8218 -56.7182 -178.4338 64.8718 -178.2016 -60.114 63.4316 -56.9544 61.1332 -175.3211 60.4352 178.5228 -57.9316 -178.1974 -60.1068 63.4295 -56.9544 61.1362 -175.3276 60.4326 178.5232 -57.9405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 4656 NPrTT= 21985 LenC2= 4253 LenP2D= 13938. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 3.24D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00353 0.00439 0.00451 0.00485 0.00506 0.01406 0.01421 0.03661 0.03670 0.03769 0.03771 0.04774 0.04849 0.04878 0.04928 0.04932 0.05396 0.05399 0.05406 0.05629 0.05632 0.05683 0.05839 0.08046 0.08121 0.08182 0.08217 0.11117 0.11155 0.11975 0.11977 0.12076 0.12076 0.13598 0.13603 0.14916 0.15988 0.16000 0.16000 0.16138 0.17977 0.21758 0.21879 0.21900 0.21954 0.21978 0.22115 0.22214 0.23502 0.25255 0.29309 0.29569 0.29999 0.30388 0.30402 0.30836 0.33183 0.33976 0.33984 0.33989 0.33994 0.34001 0.34002 0.34011 0.34070 0.34074 0.34083 0.34313 0.34416 0.34423 0.34427 0.35463 0.37648 0.42308 RFO step: Lambda=-2.97557997D-07. 1 2 3 0.00220459 0.00000339 0.00000000 0.00000271 0.00000013 0.00000013 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 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 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 3.84921 3.84922 2.77191 2.77189 2.89726 2.93053 2.09153 2.09157 2.89726 2.93053 2.09153 2.09157 2.10537 2.10532 2.10538 2.10532 2.89091 2.09112 2.09117 2.89091 2.09111 2.09117 2.08076 2.08074 2.08076 2.08074 1.96667 1.94817 1.89440 1.89467 1.92796 1.92822 1.86816 1.94816 1.89440 1.89467 1.92796 1.92822 1.86816 1.87408 1.92148 1.92131 1.93219 1.93233 1.88286 1.87409 1.92149 1.92132 1.93218 1.93232 1.88285 1.93245 1.91966 1.91996 1.91123 1.91140 1.86801 1.93245 1.91966 1.91996 1.91123 1.91140 1.86801 1.94079 1.82479 1.82449 1.96847 1.96881 1.92583 1.94079 1.82479 1.82449 1.96847 1.96881 1.92584 3.14054 1.03575 -1.03779 3.14054 1.03575 -1.03779 -3.13919 -1.04119 1.04612 -1.01025 1.08775 -3.10813 1.01456 3.11256 -1.08332 -3.13794 1.03055 -1.02283 1.03577 -1.07892 -3.13231 -1.02794 3.14055 1.08716 -3.13919 -1.04118 1.04611 -1.01025 1.08776 -3.10814 1.01456 3.11257 -1.08333 -3.13792 1.03057 -1.02282 1.03578 -1.07891 -3.13230 -1.02793 3.14056 1.08717 -3.13943 -1.09599 1.10047 -1.01976 1.02368 -3.06305 1.02359 3.06703 -1.01969 -3.13941 -1.09597 1.10049 -1.01974 1.02370 -3.06302 1.02362 3.06706 -1.01967 -0.00003 -0.00003 0.00012 0.00013 0.00000 0.00010 0.00004 0.00003 0.00000 0.00010 0.00004 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00005 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00010 -0.00004 -0.00003 -0.00004 -0.00005 0.00004 0.00010 -0.00004 -0.00003 -0.00003 -0.00004 0.00004 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00031 0.00031 0.00019 0.00020 -0.00012 -0.00002 -0.00003 -0.00004 -0.00012 -0.00001 -0.00003 -0.00004 -0.00012 -0.00012 -0.00012 -0.00012 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00027 0.00007 0.00006 0.00003 -0.00004 -0.00007 -0.00004 0.00007 0.00006 0.00003 -0.00004 -0.00008 -0.00004 -0.00009 -0.00004 -0.00003 -0.00003 -0.00005 0.00024 -0.00009 -0.00004 -0.00004 -0.00003 -0.00005 0.00024 0.00004 -0.00011 -0.00014 0.00011 0.00011 -0.00002 0.00005 -0.00011 -0.00014 0.00011 0.00011 -0.00002 -0.00010 -0.00005 0.00000 0.00008 0.00004 0.00001 -0.00010 -0.00005 0.00000 0.00008 0.00004 0.00001 0.00005 0.00016 -0.00009 0.00004 0.00016 -0.00009 -0.00024 -0.00036 -0.00011 -0.00020 -0.00032 -0.00008 -0.00020 -0.00033 -0.00008 -0.00047 -0.00057 -0.00040 -0.00057 -0.00066 -0.00049 -0.00045 -0.00054 -0.00037 -0.00024 -0.00036 -0.00011 -0.00020 -0.00033 -0.00007 -0.00020 -0.00033 -0.00007 -0.00047 -0.00057 -0.00040 -0.00057 -0.00066 -0.00049 -0.00045 -0.00054 -0.00037 -0.00037 -0.00045 -0.00033 -0.00041 -0.00048 -0.00037 -0.00030 -0.00038 -0.00026 -0.00037 -0.00045 -0.00034 -0.00041 -0.00048 -0.00037 -0.00030 -0.00038 -0.00027 -0.00042 -0.00042 0.00025 0.00025 0.00008 0.00035 0.00012 0.00011 0.00008 0.00035 0.00012 0.00012 -0.00010 -0.00008 -0.00010 -0.00008 -0.00016 0.00008 0.00005 -0.00016 0.00008 0.00005 0.00007 0.00009 0.00007 0.00009 0.00024 0.00015 0.00023 0.00011 0.00005 -0.00008 -0.00049 0.00016 0.00023 0.00011 0.00005 -0.00008 -0.00049 0.00042 -0.00024 -0.00018 -0.00012 -0.00018 0.00029 0.00042 -0.00025 -0.00018 -0.00012 -0.00018 0.00029 0.00020 0.00012 -0.00001 -0.00006 -0.00012 -0.00013 0.00020 0.00012 -0.00001 -0.00006 -0.00012 -0.00013 0.00003 0.00018 0.00031 -0.00010 -0.00023 -0.00012 0.00003 0.00018 0.00031 -0.00010 -0.00023 -0.00013 0.00023 0.00026 0.00016 0.00023 0.00026 0.00016 -0.00090 -0.00100 -0.00084 -0.00058 -0.00069 -0.00052 -0.00098 -0.00108 -0.00092 -0.00152 -0.00165 -0.00156 -0.00195 -0.00207 -0.00198 -0.00133 -0.00145 -0.00136 -0.00090 -0.00101 -0.00083 -0.00058 -0.00069 -0.00051 -0.00098 -0.00109 -0.00091 -0.00153 -0.00165 -0.00156 -0.00195 -0.00208 -0.00198 -0.00133 -0.00145 -0.00136 -0.00080 -0.00063 -0.00107 -0.00057 -0.00040 -0.00084 -0.00084 -0.00066 -0.00110 -0.00081 -0.00064 -0.00108 -0.00058 -0.00041 -0.00085 -0.00085 -0.00067 -0.00111 -0.00011 -0.00011 0.00044 0.00046 -0.00004 0.00033 0.00009 0.00008 -0.00004 0.00034 0.00009 0.00008 -0.00022 -0.00020 -0.00022 -0.00020 -0.00022 0.00003 0.00000 -0.00022 0.00004 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00003 0.00022 0.00029 0.00014 0.00001 -0.00015 -0.00053 0.00023 0.00029 0.00014 0.00001 -0.00015 -0.00053 0.00033 -0.00028 -0.00021 -0.00015 -0.00023 0.00053 0.00032 -0.00029 -0.00022 -0.00014 -0.00022 0.00053 0.00024 0.00001 -0.00015 0.00004 -0.00001 -0.00014 0.00024 0.00001 -0.00015 0.00004 -0.00001 -0.00014 -0.00007 0.00013 0.00032 -0.00002 -0.00019 -0.00012 -0.00007 0.00013 0.00032 -0.00002 -0.00019 -0.00012 0.00027 0.00042 0.00007 0.00027 0.00041 0.00007 -0.00114 -0.00136 -0.00095 -0.00078 -0.00101 -0.00060 -0.00118 -0.00141 -0.00100 -0.00200 -0.00221 -0.00196 -0.00252 -0.00273 -0.00248 -0.00178 -0.00199 -0.00173 -0.00113 -0.00137 -0.00094 -0.00078 -0.00102 -0.00059 -0.00118 -0.00142 -0.00099 -0.00200 -0.00222 -0.00195 -0.00252 -0.00274 -0.00248 -0.00178 -0.00199 -0.00173 -0.00117 -0.00107 -0.00140 -0.00098 -0.00088 -0.00121 -0.00114 -0.00103 -0.00136 -0.00118 -0.00108 -0.00141 -0.00099 -0.00089 -0.00122 -0.00115 -0.00105 -0.00138 3.84910 3.84910 2.77235 2.77234 2.89722 2.93086 2.09162 2.09165 2.89722 2.93086 2.09162 2.09165 2.10516 2.10512 2.10516 2.10512 2.89069 2.09115 2.09116 2.89069 2.09115 2.09116 2.08077 2.08077 2.08077 2.08077 1.96664 1.94839 1.89468 1.89481 1.92797 1.92807 1.86763 1.94839 1.89468 1.89481 1.92797 1.92807 1.86763 1.87442 1.92120 1.92110 1.93204 1.93210 1.88339 1.87442 1.92120 1.92110 1.93204 1.93210 1.88338 1.93269 1.91967 1.91982 1.91127 1.91139 1.86787 1.93269 1.91967 1.91982 1.91127 1.91138 1.86787 1.94072 1.82492 1.82481 1.96845 1.96862 1.92572 1.94072 1.82492 1.82481 1.96845 1.96862 1.92572 3.14081 1.03617 -1.03771 3.14081 1.03616 -1.03771 -3.14032 -1.04255 1.04517 -1.01104 1.08674 -3.10873 1.01337 3.11114 -1.08432 -3.13994 1.02834 -1.02479 1.03325 -1.08166 -3.13479 -1.02972 3.13856 1.08543 -3.14032 -1.04255 1.04517 -1.01103 1.08674 -3.10873 1.01337 3.11115 -1.08432 -3.13992 1.02835 -1.02478 1.03326 -1.08165 -3.13478 -1.02971 3.13857 1.08544 -3.14061 -1.09707 1.09906 -1.02074 1.02280 -3.06426 1.02246 3.06600 -1.02106 -3.14059 -1.09705 1.09908 -1.02073 1.02281 -3.06424 1.02247 3.06601 -1.02104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000031 0.006673 0.002205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.372848e-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 1 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 10 11 6 7 6 8 12 13 7 9 14 15 16 17 18 19 10 20 21 11 22 23 24 25 26 27 2.0369 2.0369 1.4668 1.4668 1.5332 1.5508 1.1068 1.1068 1.5332 1.5508 1.1068 1.1068 1.1141 1.1141 1.1141 1.1141 1.5298 1.1066 1.1066 1.5298 1.1066 1.1066 1.1011 1.1011 1.1011 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 6 6 6 6 8 8 12 7 7 7 9 9 14 3 3 3 4 4 16 3 3 3 5 5 18 4 4 4 10 10 20 5 5 5 11 11 22 1 1 1 8 8 24 2 2 2 9 9 26 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 8 12 13 12 13 13 9 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 112.6819 111.622 108.541 108.5565 110.464 110.4786 107.0376 111.6216 108.5411 108.5565 110.4641 110.4788 107.0376 107.3771 110.0926 110.0831 110.7064 110.7145 107.8799 107.3777 110.0931 110.0837 110.7059 110.7138 107.8794 110.7212 109.9886 110.0059 109.5055 109.5152 107.0291 110.7213 109.9887 110.0059 109.5054 109.5149 107.0292 111.1994 104.5528 104.5356 112.7848 112.8047 110.3422 111.1993 104.5528 104.5355 112.7849 112.8046 110.3423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 8 8 8 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 9 9 9 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 16 17 5 18 19 3 16 17 3 16 17 3 16 17 10 20 21 10 20 21 10 20 21 3 18 19 3 18 19 3 18 19 11 22 23 11 22 23 11 22 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 179.9395 59.344 -59.4607 179.9395 59.344 -59.4608 -179.8622 -59.6558 59.9382 -57.8831 62.3233 -178.0827 58.1299 178.3363 -62.0697 -179.7906 59.0464 -58.6041 59.3452 -61.8178 -179.4683 -58.8967 179.9403 62.2898 -179.8623 -59.6552 59.9375 -57.8832 62.3239 -178.0835 58.1299 178.337 -62.0704 -179.7899 59.0471 -58.6035 59.346 -61.817 -179.4677 -58.8962 179.9408 62.2901 -179.8763 -62.7958 63.0521 -58.4281 58.6524 -175.4997 58.6476 175.7281 -58.4241 -179.8749 -62.7945 63.0535 -58.4267 58.6538 -175.4982 58.649 175.7295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.8929999999999 AuxInfo=1/0/N:8,9,4,5,10,11,6,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27BrBrOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s4;s5;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.105985 0.000000 6.610013 6.608849 0.000000 4.251196 9.014130 2.412907 0.000000 9.014340 4.251113 2.411920 4.821252 0.000000 5.378414 7.728210 1.421600 1.523862 3.695094 0.000000 7.728312 5.378322 1.420409 3.694804 1.523826 2.350126 0.000000 2.846670 10.264092 3.779337 1.531261 6.174170 2.536448 4.885886 0.000000 10.264191 2.846591 3.778219 6.174005 1.531228 4.885898 2.536438 7.420301 0.000000 1.946975 11.523840 4.926790 2.513925 7.333653 3.877847 6.178367 1.519699 8.680720 0.000000 11.524011 1.946862 4.925787 7.333655 2.513908 6.178531 3.877789 8.680830 1.519595 9.844547 0.000000 4.557091 9.119087 2.638784 1.097166 4.906470 2.151323 3.971688 2.168639 6.322025 2.758248 7.364943 0.000000 4.566793 9.116185 2.649096 1.097379 4.918328 2.149477 3.977841 2.169433 6.325573 2.736414 7.381622 1.750434 0.000000 9.119408 4.557012 2.638092 4.906667 1.097242 3.972203 2.151329 6.322362 2.168663 7.365068 2.758270 5.050533 4.755807 0.000000 9.116488 4.566674 2.648338 4.918486 1.097296 3.978307 2.149404 6.325853 2.169295 7.381723 2.736370 4.755805 5.084655 1.750434 0.000000 5.466173 7.812928 2.063242 2.156914 4.004126 1.096524 2.598026 2.771357 5.026332 4.184615 6.378195 2.504572 3.058811 4.534363 4.178893 0.000000 5.486795 7.798589 2.063987 2.157039 4.004884 1.096374 2.598537 2.783428 5.019965 4.176514 6.384061 3.059746 2.492314 4.181000 4.540618 1.780817 0.000000 7.813297 5.465701 2.062461 4.004016 2.156687 2.598043 1.096503 5.026538 2.771032 6.378297 4.184218 4.534025 4.178613 2.504434 3.058584 2.957464 2.361122 0.000000 7.798975 5.486344 2.063348 4.004849 2.156954 2.598602 1.096469 5.020164 2.783090 6.384211 4.176196 4.180822 4.540456 3.059779 2.492353 2.361121 2.957211 1.780617 0.000000 2.982761 10.346940 4.075501 2.159130 6.378688 2.775131 5.026124 1.097110 7.531265 2.159218 8.840422 2.509367 3.070893 6.703691 6.465326 2.557924 3.133822 5.240742 4.918093 0.000000 3.012041 10.326080 4.072290 2.161882 6.375373 2.755713 5.012828 1.097152 7.516563 2.156385 8.840809 3.072285 2.531450 6.474968 6.704127 3.081676 2.550512 4.911234 5.206818 1.761243 0.000000 10.346945 2.982713 4.074367 6.378405 2.159140 5.025962 2.775117 7.531153 1.097246 8.840226 2.159185 6.703266 6.464913 2.509370 3.070838 5.240409 4.917698 2.557514 3.133434 7.695888 7.466989 0.000000 10.325981 3.012064 4.071031 6.374967 2.161768 5.012549 2.755593 7.516318 1.097071 8.840498 2.156329 6.474424 6.703629 3.072235 2.531320 4.910740 5.206384 3.081205 2.550010 7.466887 7.646809 1.761240 0.000000 2.489041 11.667825 5.096511 2.786445 7.449029 4.214372 6.404851 2.179383 8.846720 1.093403 9.928827 2.580232 3.092553 7.517989 7.334670 4.424500 4.749776 6.776958 6.553977 2.530599 3.080135 9.135290 8.973458 0.000000 2.492049 11.672092 5.119213 2.813145 7.472613 4.216804 6.414176 2.179604 8.856476 1.093344 9.956210 3.167983 2.587474 7.342674 7.578313 4.758637 4.390558 6.537592 6.791033 3.081270 2.507517 8.960114 9.144346 1.786320 0.000000 11.667985 2.489014 5.095538 7.449060 2.786362 6.405064 4.214242 8.846854 2.179295 9.928821 1.093481 7.517895 7.334573 2.580115 3.092453 6.776930 6.553826 4.424065 4.749471 9.135499 8.973773 2.530516 3.080086 10.039621 9.920801 0.000000 11.672261 2.492053 5.118243 7.472641 2.813072 6.414394 4.216707 8.856597 2.179480 9.956204 1.093397 7.342576 7.578242 3.167957 2.587373 6.537538 6.790945 4.758253 4.390286 8.960331 9.144679 3.081281 2.507491 9.920803 10.118886 1.786414 0.000000 6.4534186 0.0627128 0.0623047 -9.91103 -9.91097 -9.90259 -9.90252 -0.96292 -0.77651 -0.77507 -0.73573 -0.71786 -0.66893 -0.63351 -0.57941 -0.55732 -0.54683 -0.53779 -0.46222 -0.45345 -0.44950 -0.42852 -0.41363 -0.40062 -0.38457 -0.38361 -0.37322 -0.35712 -0.34552 -0.33585 -0.31957 -0.31657 -0.30687 -0.30388 -0.29716 -0.27133 -0.24159 -0.24081 -0.24075 -0.24043 -0.21145 -0.03529 -0.03399 0.03617 0.03623 0.03935 0.03936 0.04897 0.05092 0.05613 0.09175 0.09344 0.10513 0.10842 0.12289 0.13567 0.14429 0.14531 0.15387 0.15601 0.16362 0.16702 0.16946 0.18007 0.18503 0.19316 0.19823 0.19899 0.20583 0.21484 0.22885 0.23193 0.23837 0.24736 0.25877 0.27943 0.28500 0.28553 0.28743 0.30268 0.31726 0.31995 0.32664 0.35842 0.35931 0.36949 0.38858 0.39341 0.39572 0.40107 0.43657 0.44338 0.45343 0.45420 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76499 -9.94853 -9.94849 -9.94564 -9.94553 -9.91103 -9.91097 -9.90259 -9.90252 -0.96292 -0.77651 -0.77507 -0.73573 -0.71786 -0.66893 -0.63351 -0.57941 -0.55732 -0.54683 -0.53779 -0.46222 -0.45345 -0.44950 -0.42852 -0.41363 -0.40062 -0.38457 -0.38361 -0.37322 -0.35712 -0.34552 -0.33585 -0.31957 -0.31657 -0.30687 -0.30388 -0.29716 -0.27133 -0.24159 -0.24081 -0.24075 -0.24043 -0.21145 -0.03529 -0.03399 0.03617 0.03623 0.03935 0.03936 0.04897 0.05092 0.05613 0.09175 0.09344 0.10513 0.10842 0.12289 0.13567 0.14429 0.14531 0.15387 0.15601 0.16362 0.16702 0.16946 0.18007 0.18503 0.19316 0.19823 0.19899 0.20583 0.21484 0.22885 0.23193 0.23837 0.24736 0.25877 0.27943 0.28500 0.28553 0.28743 0.30268 0.31726 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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 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21140 0.76974 1.07850 1.22835 1.36256 0.29143 0.43257 0.54997 0.02922 0.02302 0.02671 1.21140 0.76974 1.07855 1.22832 1.36257 0.29145 0.43252 0.54994 0.02923 0.02302 0.02671 1.13227 0.85946 0.93799 0.89993 0.95412 1.13704 1.36431 0.12606 0.37210 0.46201 1.17424 0.81420 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-0.7171 -0.0001 -0.0375 -28.9010 0.0009 -0.0090 -57.8344 0.0007 -0.0041 -10.8521 -0.0001 0.7661 -14035.2439 -289.3769 -155.1513 -0.0550 -21.1170 -0.0177 0.0012 -13.9102 0.0006 -1917.5632 -1965.9463 -66.2209 -0.0019 -2.2909 -0.0114 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 0 271.8929999999999 AuxInfo=1/0/N:8,9,4,5,10,11,6,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27BrBrOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s4;s5;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.441442 0.000000 6.748848 6.748845 0.000000 4.375384 9.165852 2.417745 0.000000 9.165857 4.375386 2.417746 4.826038 0.000000 5.503356 7.944087 1.466832 1.533163 3.759652 0.000000 7.944089 5.503353 1.466819 3.759639 1.533166 2.441826 0.000000 2.956850 10.484597 3.813071 1.550770 6.223676 2.551013 4.988897 0.000000 10.484595 2.956853 3.813063 6.223665 1.550769 4.988894 2.551008 7.527748 0.000000 2.036915 11.700399 4.951947 2.534557 7.354380 3.900901 6.271598 1.529804 8.757041 0.000000 11.700406 2.036917 4.951951 7.354385 2.534559 6.271609 3.900901 8.757053 1.529806 9.876209 0.000000 4.693194 9.211015 2.626034 1.106789 4.875583 2.157483 4.007447 2.197731 6.325176 2.784786 7.340883 0.000000 4.692858 9.212321 2.628325 1.106812 4.878125 2.157701 4.009821 2.197935 6.326766 2.781440 7.343924 1.779850 0.000000 9.211022 4.693195 2.626043 4.875592 1.106788 4.007469 2.157487 6.325194 2.197731 7.340887 2.784797 4.998957 4.674382 0.000000 9.212328 4.692870 2.628331 4.878130 1.106812 4.009839 2.157704 6.326779 2.197936 7.343919 2.781440 4.674378 5.004579 1.779850 0.000000 5.614038 8.061681 2.125013 2.190834 4.100074 1.114116 2.704725 2.808740 5.160757 4.223532 6.512391 2.522953 3.093286 4.603415 4.243222 0.000000 5.616394 8.060207 2.124871 2.190914 4.099765 1.114086 2.705485 2.811129 5.159722 4.222915 6.512521 3.093116 2.521607 4.240630 4.605264 1.801278 0.000000 8.061697 5.614012 2.125010 4.100071 2.190831 2.704732 1.114118 5.160774 2.808721 6.512399 4.223522 4.603405 4.243215 2.522953 3.093285 3.070629 2.488462 0.000000 8.060228 5.616373 2.124868 4.099762 2.190910 2.705491 1.114087 5.159738 2.811107 6.512523 4.222894 4.240620 4.605256 3.093114 2.521605 2.488463 3.073323 1.801276 0.000000 3.093219 10.608198 4.129977 2.191480 6.462523 2.794292 5.148463 1.106571 7.673821 2.166856 8.962624 2.549887 3.110957 6.742941 6.504520 2.593362 3.155402 5.385799 5.077670 0.000000 3.095469 10.606285 4.129539 2.191722 6.462249 2.791065 5.147027 1.106599 7.672095 2.167002 8.962839 3.110973 2.553466 6.504546 6.744235 3.146480 2.592500 5.077260 5.381899 1.779406 0.000000 10.608197 3.093207 4.129967 6.462509 2.191479 5.148458 2.794291 7.673822 1.106570 8.962614 2.166856 6.742921 6.504503 2.549882 3.110958 5.385784 5.077653 2.593344 3.155387 7.865296 7.658308 0.000000 10.606275 3.095481 4.129521 6.462226 2.191721 5.147010 2.791054 7.672083 1.106599 8.962815 2.167000 6.504519 6.744211 3.110973 2.553470 5.077230 5.381870 3.146452 2.592468 7.658295 7.859300 1.779407 0.000000 2.547262 11.835125 5.147556 2.839490 7.484418 4.260301 6.512329 2.203948 8.925603 1.101091 9.966986 2.639780 3.186815 7.522369 7.309430 4.469962 4.818344 6.924010 6.685682 2.534903 3.104845 9.259825 9.085934 0.000000 2.547000 11.835885 5.149621 2.841841 7.486789 4.259806 6.513300 2.204183 8.926493 1.101080 9.969903 3.195477 2.638887 7.308877 7.529679 4.818349 4.465452 6.684827 6.924992 3.104782 2.533936 9.084055 9.260817 1.807677 0.000000 11.835130 2.547264 5.147558 7.484422 2.839483 6.512342 4.260301 8.925616 2.203949 9.966987 1.101091 7.522360 7.309435 2.639781 3.186797 6.924005 6.685688 4.469960 4.818325 9.259836 9.085962 2.534912 3.104845 10.097650 9.938791 0.000000 11.835904 2.547000 5.149639 7.486809 2.841855 6.513321 4.259812 8.926517 2.204184 9.969915 1.101080 7.308889 7.529705 3.195508 2.638901 6.684825 6.925001 4.818344 4.465430 9.084074 9.260852 3.104780 2.533923 9.938804 10.106028 1.807678 0.000000 7.1551707 0.0599514 0.0596350 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4656 NPrTT= 21985 LenC2= 4223 LenP2D= 13814. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 3.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -415.647861565669 -415.704803229691 -0.056941664022 -415.876710434485 -0.171907204794 -415.877321138237 -0.000610703752 -415.880211015057 -0.002889876820 -415.880290594551 -0.000079579494 -415.880298415913 -0.000007821362 -415.880298612404 -0.000000196490 -415.880298635050 -0.000000022646 -415.880298636243 -0.000000001193 -415.880298636293 -0.000000000051 -415.880298636287 0.000000000006 -415.880298636 12 3.966695319982e+02 -2.043024697887e+03 6.873484552645e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108800. IVT= 82540 IEndB= 82540 NGot= 939524096 MDV= 884939537 LenX= 884939537 LenY= 884918360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.73033825e-03 -2.06373101e-01 -7.09318477e-06 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 35 35 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024534166 0.012314578 -0.000627626 0.024564117 0.012338057 0.000626672 -0.000638500 -0.030938564 -0.000004824 0.003326973 -0.005048932 0.000604506 -0.003257185 -0.005063852 -0.000535266 -0.016681379 0.001399388 -0.000324681 0.017185182 0.001814514 0.000279939 0.005085328 -0.000145272 0.000101536 -0.005116588 -0.000074739 0.000032359 0.013887938 -0.006615661 0.000020717 -0.013891361 -0.006720892 -0.000018842 0.001357391 -0.003142617 -0.006169018 0.001242545 -0.003148887 0.006180957 -0.001355931 -0.003116229 0.006132480 -0.001250546 -0.003187045 -0.006226169 -0.001797409 0.009337791 -0.008527151 -0.001677420 0.009314288 0.008567847 0.001830087 0.009377930 0.008566433 0.001707214 0.009303339 -0.008551996 -0.001922095 0.003519337 -0.005157088 -0.001605763 0.004037382 0.004943000 0.001916949 0.003475492 0.005087017 0.001611366 0.004066651 -0.004988071 0.000202894 -0.003541656 -0.004095867 -0.000024469 -0.003026278 0.004455971 -0.000199995 -0.003514130 0.004052763 0.000034821 -0.003013993 -0.004425600 0.030938564 0.007687507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -415.889942626275 -415.889999373014 -0.000056746738 -415.889995226640 0.000004146374 -415.890001228226 -0.000006001586 -415.890001335962 -0.000000107736 -415.890001340296 -0.000000004335 -415.890001340420 -0.000000000124 -415.890001340436 -0.000000000016 -415.890001340437 -0.000000000001 -415.890001340 9 3.960030781142e+02 -2.025420517474e+03 6.789920506953e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108800. IVT= 82540 IEndB= 82540 NGot= 939524096 MDV= 884939537 LenX= 884939537 LenY= 884918360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O 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 -18.768600 -9.956789 -9.956788 -9.952592 -9.952582 -9.917952 -9.917951 -9.910295 -9.910290 -0.938791 -0.763485 -0.760824 -0.728724 -0.713328 -0.667752 -0.635977 -0.577835 -0.557097 -0.544863 -0.536786 -0.456129 -0.447082 -0.445768 -0.422338 -0.407381 -0.399310 -0.381673 -0.379183 -0.365607 -0.354830 -0.341780 -0.336027 -0.318166 -0.316108 -0.306736 -0.302845 -0.300691 -0.274670 -0.241686 -0.240773 -0.240329 -0.240301 -0.212956 -0.056182 -0.054643 0.035861 0.036755 0.040572 0.040897 0.040906 0.045676 0.047484 0.082475 0.085445 0.102015 0.106863 0.116109 0.124969 0.138596 0.138910 0.149022 0.150697 0.154418 0.156500 0.164405 0.173207 0.177286 0.181031 0.189363 0.193429 0.196296 0.205687 0.225955 0.227850 0.231638 0.232762 0.262151 0.269027 0.283075 0.284287 0.285974 0.299726 0.317460 0.317965 0.321333 0.342693 0.361108 0.366064 0.381686 0.394370 0.395069 0.401673 0.429024 0.430727 0.441992 0.459205 0.459900 0.464706 0.465094 0.475117 0.475767 0.509294 0.515477 0.537194 0.606789 0.701926 0.832492 0.859091 0.860183 0.872139 0.899550 0.925750 0.942487 0.962504 0.972146 0.977070 0.989806 1.001802 1.024082 1.086945 1.101509 1.101831 1.108466 1.109215 1.128750 1.135778 1.152494 1.181928 1.198086 1.228015 1.347153 1.424098 1.760591 6.440876 6.530904 22.452363 22.480593 22.534114 22.552044 22.596818 22.616998 22.640146 22.655999 41.535230 29.117877 15.958663 15.958834 15.958770 15.959799 15.957856 15.957949 15.956947 15.957579 2.469925 1.064078 0.997352 1.081071 1.079152 1.310331 1.428044 1.471144 1.500400 1.220335 1.268418 0.886137 0.856124 1.503257 0.990681 1.175781 0.972728 1.135477 1.140093 1.197039 1.088117 1.307560 1.086749 1.208813 1.100120 1.064559 1.370430 1.064637 2.059815 0.752964 0.775500 0.719951 0.720031 2.150451 1.322066 1.313777 0.675509 0.368997 1.032643 0.264929 0.264501 0.588857 0.847354 1.164299 1.129018 0.810715 0.696996 1.174371 1.340749 1.063148 1.245781 1.194363 1.083885 1.310452 1.325563 1.089479 1.113579 1.079069 1.148461 1.311392 1.265341 1.385165 1.346380 1.636972 1.698320 1.285490 1.864986 1.037809 1.833666 1.052465 1.487439 1.050820 1.149482 1.295108 1.311211 1.712146 1.535241 1.922677 1.196841 1.852158 1.400191 1.776959 1.033676 2.649760 2.161214 1.663999 1.022633 2.260906 2.189574 1.031338 2.014361 1.503139 1.090827 1.898781 1.386730 1.861015 2.336936 2.970111 2.998889 2.806696 2.595804 2.748846 3.036230 2.980608 3.033903 2.419324 3.058003 3.130739 2.993269 2.423125 2.493837 2.590910 2.652756 2.503883 2.549847 2.758030 2.803811 2.547252 2.756000 2.637719 2.911597 2.826770 2.812573 5.092854 3.067483 3.090538 57.402469 57.410387 57.399898 57.404565 57.392610 57.391079 57.373131 57.374276 105.845948 3.960030781142D+02 PT607S 2017-07-21T08:07:07.000+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 Br Br O C C C C C C C C H H H H H H H H H H H H H H H H -0.003474 -0.003457 -0.245282 -0.401687 -0.401768 -0.254628 -0.254616 -0.311163 -0.311138 -0.732022 -0.732013 0.216464 0.214260 0.216389 0.214246 0.184659 0.184869 0.184494 0.184646 0.227790 0.226095 0.227718 0.226122 0.285859 0.285930 0.285818 0.285887 0.00000 -9.91795 -9.91795 -9.91030 -9.91029 -0.93879 -0.76348 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1.42410 1.76059 6.44088 6.53090 22.45236 22.48059 22.53411 22.55204 22.59682 22.61700 22.64015 22.65600 41.53523 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76860 -9.95679 -9.95679 -9.95259 -9.95258 -9.91795 -9.91795 -9.91030 -9.91029 -0.93879 -0.76348 -0.76082 -0.72872 -0.71333 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-0.40785 -0.65296 -0.58710 0.55376 -0.04063 -0.40789 -0.21770 -0.07951 -0.14819 0.14206 0.26252 0.18942 -0.04439 0.06343 -0.05285 0.01506 0.01374 -0.00796 -0.00664 -0.00420 0.00238 0.00245 -0.00375 0.00014 0.00006 -0.00248 0.00282 -0.00002 0.00021 -0.00019 0.00040 0.00035 -0.00034 -0.00070 0.00628 -0.00761 0.00507 -0.00526 0.00678 -0.00927 -0.01722 -0.01623 0.01537 0.01569 -0.02848 -0.03219 -0.01460 -0.03466 -0.00447 -0.04283 0.01447 -0.04943 -0.05148 -0.06501 -0.00759 -0.05811 0.04457 0.06873 -0.05377 -0.04666 -0.04676 0.00134 0.03369 0.03111 0.10173 0.10304 0.00820 -0.02572 0.02802 0.07144 -0.16751 -0.25532 -0.17753 -0.17505 -0.22743 -0.09805 -0.12927 0.15920 -0.41108 -0.59298 0.26207 0.13220 0.13741 0.19985 -0.43468 -0.83499 -0.00769 -0.05208 -0.86351 0.97762 -0.99289 -0.27220 -0.83566 0.64409 -0.17543 0.10338 0.22593 -0.30771 0.48158 0.33686 -0.22370 0.13504 0.63340 0.13808 0.70790 -0.55390 0.12188 0.59064 -0.23096 0.14132 0.15259 -0.87300 0.25591 0.15269 -0.30691 -1.07084 0.03618 -0.14484 0.32108 0.50145 0.24381 0.09659 -0.11563 0.03478 0.15859 -0.79291 0.19443 0.40961 -0.41820 -0.14848 0.47016 0.49944 -0.12943 0.08183 0.27346 0.81071 -1.15013 -0.87353 -0.48562 0.21544 -0.17026 -0.27687 0.94802 0.82862 0.76123 1.37432 0.58093 -0.52169 0.32514 1.13976 0.58858 0.00688 0.24156 -0.06391 -0.31352 -0.20815 0.01409 -0.11507 0.08826 -0.06949 -0.07209 0.07727 0.08000 0.06409 -0.05039 0.01441 0.00320 -0.00604 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 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21336 0.76837 1.03912 1.25414 1.35902 0.28607 0.47721 0.56364 0.02806 0.02461 0.02915 1.21336 0.76837 1.03912 1.25415 1.35902 0.28607 0.47721 0.56364 0.02806 0.02461 0.02915 1.13240 0.85936 0.94420 0.91955 0.93536 1.11281 1.36070 0.15518 0.38061 0.47200 1.17428 0.81422 0.72570 0.61973 0.84422 0.88431 0.93649 0.05171 0.13177 0.20762 1.17428 0.81422 0.72570 0.61973 0.84422 0.88431 0.93649 0.05172 0.13177 0.20763 1.17443 0.81417 0.74483 0.60763 0.76283 0.86153 0.95328 0.01400 0.11799 0.19626 1.17443 0.81417 0.74483 0.60763 0.76283 0.86153 0.95328 0.01399 0.11799 0.19626 1.17429 0.81427 0.72596 0.60766 0.83931 0.88476 0.93876 0.03000 0.12131 0.16983 1.17429 0.81427 0.72596 0.60766 0.83931 0.88476 0.93876 0.03000 0.12131 0.16983 1.17449 0.81413 0.72941 0.81609 0.73487 0.86990 0.96915 0.10050 0.16704 0.31166 1.17449 0.81413 0.72941 0.81609 0.73487 0.86990 0.96915 0.10050 0.16704 0.31166 0.51113 0.27354 0.51114 0.27372 0.51113 0.27354 0.51114 0.27373 0.51452 0.29949 0.51453 0.29936 0.51452 0.29950 0.51453 0.29936 0.51128 0.26511 0.51129 0.26530 0.51128 0.26511 0.51129 0.26531 0.51106 0.20914 0.51106 0.20907 0.51106 0.20914 0.51106 0.20907 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 Br Br O C C C C C C C C H H H H H H H H H H H H H H H H -0.042748 -0.042749 -0.272164 -0.390050 -0.390053 -0.246958 -0.246956 -0.306153 -0.306151 -0.687256 -0.687256 0.215333 0.215140 0.215333 0.215139 0.185981 0.186107 0.185978 0.186104 0.223611 0.223410 0.223612 0.223408 0.279800 0.279870 0.279800 0.279870 0.00000 -1.47696226e-05 -1.44518645e-01 -1.43557737e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.3673 0.0000 0.3673 -135.8824 -86.2275 -86.5787 0.0001 0.0919 0.0000 -32.9862 16.6687 16.3175 0.0001 0.0919 0.0000 -0.0040 -17.1867 -0.0028 -0.0001 -45.5724 -0.0018 -0.0006 -6.7412 -0.0009 0.1969 -14951.1614 -280.5256 -157.1681 0.0467 26.5079 0.0326 0.0001 18.2641 -0.0003 -2007.2599 -2056.1546 -63.6930 0.0004 6.0657 0.0111 0 -415.8900013 1.793E-9 5.242E-5 -24.5244299,12.3927678,12.1316622,0.000097,0.0683519,0.0000166 C01 [X(C8H16Br2O1)] -0.0000148 -0.1445186 -0.0000144 @ 0.000028536 -0.000003160 -0.000002539 -0.000028920 -0.000003366 0.000002495 -0.000003980 -0.000038518 0.000000008 0.000085025 0.000148995 -0.000003280 -0.000086765 0.000149622 0.000002981 -0.000096826 0.000099755 -0.000004209 0.000103049 0.000103234 0.000004606 -0.000103748 -0.000080128 0.000011270 0.000105245 -0.000081338 -0.000011901 -0.000097576 0.000109848 -0.000009096 0.000097120 0.000110772 0.000009175 -0.000014630 -0.000068016 0.000002526 -0.000002588 -0.000052088 0.000004607 0.000014692 -0.000068180 -0.000002261 0.000002734 -0.000052112 -0.000004620 0.000005010 -0.000066418 0.000005630 -0.000008370 -0.000054206 -0.000008979 -0.000005594 -0.000066933 -0.000005943 0.000007680 -0.000054371 0.000008904 0.000001009 0.000024767 -0.000005752 -0.000007176 0.000007734 0.000004797 -0.000001114 0.000025143 0.000006139 0.000007074 0.000008022 -0.000004598 0.000023425 -0.000019332 -0.000004615 0.000050215 -0.000030012 0.000003910 -0.000023342 -0.000019398 0.000004663 -0.000050185 -0.000030315 -0.000003918 271.8929999999999 AuxInfo=1/0/N:8,9,4,5,10,11,6,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27BrBrOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s4;s5;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000146015 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.8929999999999 0 1 AuxInfo=1/0/N:8,9,4,5,10,11,6,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27BrBrOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s4;s5;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6758.inp" -scrdir="/scratch/" chk=000146015-Freq.chk nprocshared=8 mem=21GB #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 000146015 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 79 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 3 3 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 (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| 0.000150 0.000052 0.011920 0.005043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.160265e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.5353832998 144 318 144 43 43 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 27 27 27 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 0 271.8929999999999 AuxInfo=1/0/N:8,9,4,5,10,11,6,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27BrBrOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s4;s5;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.441442 0.000000 6.748848 6.748845 0.000000 4.375384 9.165851 2.417744 0.000000 9.165857 4.375386 2.417746 4.826038 0.000000 5.503356 7.944087 1.466832 1.533162 3.759652 0.000000 7.944089 5.503353 1.466819 3.759638 1.533166 2.441826 0.000000 2.956850 10.484597 3.813071 1.550770 6.223676 2.551012 4.988897 0.000000 10.484595 2.956852 3.813063 6.223665 1.550769 4.988895 2.551008 7.527748 0.000000 2.036915 11.700399 4.951947 2.534558 7.354381 3.900901 6.271599 1.529805 8.757042 0.000000 11.700406 2.036917 4.951951 7.354384 2.534559 6.271609 3.900902 8.757053 1.529806 9.876210 0.000000 4.693194 9.211015 2.626033 1.106789 4.875583 2.157482 4.007447 2.197731 6.325176 2.784787 7.340883 0.000000 4.692858 9.212321 2.628325 1.106811 4.878125 2.157701 4.009821 2.197935 6.326766 2.781440 7.343925 1.779850 0.000000 9.211022 4.693195 2.626043 4.875591 1.106788 4.007469 2.157487 6.325194 2.197732 7.340887 2.784797 4.998956 4.674382 0.000000 9.212328 4.692869 2.628332 4.878130 1.106812 4.009840 2.157704 6.326779 2.197936 7.343919 2.781439 4.674378 5.004580 1.779850 0.000000 5.614038 8.061681 2.125013 2.190835 4.100073 1.114116 2.704725 2.808740 5.160757 4.223533 6.512391 2.522952 3.093286 4.603415 4.243223 0.000000 5.616394 8.060207 2.124871 2.190914 4.099765 1.114085 2.705485 2.811129 5.159723 4.222916 6.512521 3.093115 2.521607 4.240630 4.605264 1.801278 0.000000 8.061698 5.614011 2.125011 4.100071 2.190831 2.704733 1.114118 5.160774 2.808720 6.512400 4.223521 4.603405 4.243216 2.522953 3.093285 3.070629 2.488463 0.000000 8.060228 5.616372 2.124869 4.099762 2.190910 2.705492 1.114087 5.159738 2.811107 6.512524 4.222894 4.240620 4.605257 3.093114 2.521605 2.488463 3.073323 1.801276 0.000000 3.093220 10.608197 4.129976 2.191481 6.462522 2.794292 5.148463 1.106571 7.673821 2.166857 8.962623 2.549887 3.110958 6.742940 6.504520 2.593362 3.155402 5.385799 5.077671 0.000000 3.095469 10.606285 4.129539 2.191723 6.462248 2.791065 5.147027 1.106599 7.672095 2.167003 8.962839 3.110973 2.553467 6.504546 6.744236 3.146480 2.592500 5.077260 5.381900 1.779406 0.000000 10.608197 3.093206 4.129967 6.462509 2.191479 5.148459 2.794292 7.673822 1.106569 8.962615 2.166856 6.742921 6.504503 2.549883 3.110957 5.385784 5.077654 2.593344 3.155388 7.865296 7.658308 0.000000 10.606275 3.095480 4.129521 6.462226 2.191722 5.147011 2.791054 7.672083 1.106599 8.962816 2.167000 6.504519 6.744212 3.110973 2.553470 5.077230 5.381870 3.146452 2.592467 7.658295 7.859300 1.779406 0.000000 2.547261 11.835125 5.147556 2.839491 7.484418 4.260300 6.512329 2.203948 8.925603 1.101090 9.966987 2.639781 3.186815 7.522369 7.309430 4.469962 4.818344 6.924010 6.685683 2.534904 3.104845 9.259825 9.085935 0.000000 2.546999 11.835885 5.149621 2.841842 7.486790 4.259806 6.513300 2.204184 8.926494 1.101081 9.969903 3.195478 2.638887 7.308877 7.529680 4.818349 4.465452 6.684828 6.924993 3.104782 2.533936 9.084056 9.260818 1.807677 0.000000 11.835130 2.547263 5.147558 7.484421 2.839482 6.512342 4.260301 8.925616 2.203949 9.966987 1.101091 7.522360 7.309435 2.639781 3.186796 6.924005 6.685688 4.469959 4.818325 9.259835 9.085962 2.534912 3.104845 10.097650 9.938791 0.000000 11.835904 2.547000 5.149639 7.486809 2.841855 6.513322 4.259813 8.926517 2.204184 9.969916 1.101080 7.308889 7.529705 3.195508 2.638900 6.684825 6.925001 4.818344 4.465430 9.084073 9.260852 3.104780 2.533923 9.938804 10.106029 1.807678 0.000000 C8H16Br2O 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 0 271.8929999999999 AuxInfo=1/0/N:8,9,4,5,10,11,6,7,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27BrBrOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s4;s5;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 7.1551720 0.0599514 0.0596350 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= 4656 NPrTT= 21985 LenC2= 4223 LenP2D= 13814. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 3.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -415.679043306571 -415.723006787374 -0.043963480803 -415.885269588104 -0.162262800729 -415.886129834383 -0.000860246279 -415.889856401526 -0.003726567143 -415.889990316813 -0.000133915288 -415.890000995765 -0.000010678951 -415.890001392790 -0.000000397026 -415.890001421237 -0.000000028446 -415.890001423608 -0.000000002371 -415.890001423686 -0.000000000078 -415.890001423680 0.000000000006 -415.890001424 12 3.960030765498e+02 -2.025420509354e+03 6.789920480808e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109328. IVT= 83068 IEndB= 83068 NGot= 2818572288 MDV= 2763987201 LenX= 2763987201 LenY= 2763966024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571870 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034362. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.17D-15 1.19D-09 XBig12= 1.86D+02 7.46D+00. AX will form 84 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.17D-15 1.19D-09 XBig12= 3.16D+01 1.28D+00. 81 vectors produced by pass 2 Test12= 5.17D-15 1.19D-09 XBig12= 1.19D-01 4.93D-02. 81 vectors produced by pass 3 Test12= 5.17D-15 1.19D-09 XBig12= 4.44D-05 1.04D-03. 35 vectors produced by pass 4 Test12= 5.17D-15 1.19D-09 XBig12= 3.72D-09 9.21D-06. 2 vectors produced by pass 5 Test12= 5.17D-15 1.19D-09 XBig12= 2.35D-13 6.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.611 -0.003 94.985 -0.108 -0.001 79.358 251.001 0.000 158.922 -0.259 0.000 130.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT636.900S 2017-07-21T08:10:54.000+02:00 -18.76860 -9.95679 -9.95679 -9.95259 -9.95258 -9.91795 -9.91795 -9.91030 -9.91029 -0.93879 -0.76348 -0.76082 -0.72872 -0.71333 -0.66775 -0.63598 -0.57783 -0.55710 -0.54486 -0.53679 -0.45613 -0.44708 -0.44577 -0.42234 -0.40738 -0.39931 -0.38167 -0.37918 -0.36561 -0.35483 -0.34178 -0.33603 -0.31817 -0.31611 -0.30674 -0.30285 -0.30069 -0.27467 -0.24169 -0.24077 -0.24033 -0.24030 -0.21296 -0.05618 -0.05464 0.03586 0.03675 0.04057 0.04090 0.04091 0.04568 0.04748 0.08247 0.08544 0.10201 0.10686 0.11611 0.12497 0.13860 0.13891 0.14902 0.15070 0.15442 0.15650 0.16440 0.17321 0.17729 0.18103 0.18936 0.19343 0.19630 0.20569 0.22596 0.22785 0.23164 0.23276 0.26215 0.26903 0.28307 0.28429 0.28597 0.29973 0.31746 0.31797 0.32133 0.34269 0.36111 0.36606 0.38169 0.39437 0.39507 0.40167 0.42902 0.43073 0.44199 0.45920 0.45990 0.46471 0.46509 0.47512 0.47577 0.50929 0.51548 0.53719 0.60679 0.70193 0.83249 0.85909 0.86018 0.87214 0.89955 0.92575 0.94249 0.96250 0.97215 0.97707 0.98981 1.00180 1.02408 1.08695 1.10151 1.10183 1.10847 1.10921 1.12875 1.13578 1.15249 1.18193 1.19809 1.22801 1.34715 1.42410 1.76059 6.44088 6.53091 22.45236 22.48059 22.53411 22.55204 22.59682 22.61700 22.64015 22.65600 41.53523 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 Br Br O C C C C C C C C H H H H H H H H H H H H H H H H -0.042748 -0.042749 -0.272164 -0.390050 -0.390052 -0.246958 -0.246956 -0.306153 -0.306152 -0.687257 -0.687256 0.215333 0.215139 0.215334 0.215138 0.185980 0.186108 0.185977 0.186105 0.223611 0.223410 0.223612 0.223409 0.279800 0.279870 0.279800 0.279870 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O C C C C C C C C -0.042748 -0.042749 -0.272164 0.040423 0.040420 0.125130 0.125126 0.140867 0.140869 -0.127587 -0.127587 0.00000 -1.42250151e-05 1.44518610e-01 1.46359789e-05 1.97610926e+02 -2.71897530e-03 9.49846914e+01 -1.07777363e-01 -6.42574364e-04 7.93582093e+01 -0.0002 0.0003 0.0004 3.0336 4.1356 13.7892 27.2912 28.0409 38.4784 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2047 28.0409 38.4714 61.1499 84.8502 85.3028 100.8959 104.8430 119.7217 136.1571 150.8417 191.5636 216.8253 312.8510 349.6716 447.5199 488.8945 617.3611 626.2910 749.3999 749.5976 784.1488 789.0593 893.3996 902.9809 911.4980 1017.1047 1030.6763 1035.7676 1037.2784 1039.2768 1050.7216 1069.5217 1084.6208 1106.3571 1143.7581 1167.2778 1215.8798 1220.5577 1231.6238 1236.0116 1275.1116 1275.6579 1279.6257 1283.8867 1284.8986 1285.4481 1333.5770 1341.0851 1359.4755 1410.3237 1452.2930 1452.3918 1469.3772 1471.9688 1473.9481 1480.8187 1487.3260 1495.8609 2906.1881 2916.5627 2957.1516 2958.6981 2991.6906 2992.0019 3000.0786 3000.3821 3041.4355 3041.6508 3051.1093 3051.1560 3067.6838 3068.1251 3136.1973 3136.2379 5.8637 8.3843 2.7885 2.3196 3.4455 4.1699 2.2306 21.2125 1.9415 2.3313 2.8606 4.7787 7.6312 3.7846 4.0964 3.8189 4.5269 4.9298 4.6151 1.0706 1.0720 1.1400 1.1502 1.2219 1.2194 7.5250 5.0221 4.4217 1.1458 3.4688 1.1226 3.9371 6.6880 2.8802 2.8729 1.2484 1.4072 1.1653 1.1942 1.3294 1.3226 1.2279 1.1189 1.1112 1.2791 1.1025 1.1083 1.3082 1.4566 1.4453 1.4668 1.1027 1.1031 1.0731 1.0736 1.0879 1.0910 1.0955 1.0843 1.0547 1.0545 1.1052 1.1067 1.0596 1.0597 1.0587 1.0586 1.1025 1.1024 1.0564 1.0564 1.1049 1.1048 1.1113 1.1113 0.0013 0.0039 0.0024 0.0051 0.0146 0.0179 0.0134 0.1374 0.0164 0.0255 0.0383 0.1033 0.2114 0.2182 0.2951 0.4506 0.6375 1.1070 1.0666 0.3542 0.3549 0.4130 0.4219 0.5746 0.5858 3.6836 3.0610 2.7675 0.7242 2.1990 0.7144 2.5610 4.5074 1.9963 2.0719 0.9622 1.1297 1.0150 1.0482 1.1881 1.1905 1.1763 1.0728 1.0721 1.2422 1.0725 1.0790 1.3707 1.5435 1.5738 1.7189 1.3703 1.3709 1.3650 1.3705 1.3925 1.4096 1.4278 1.4295 5.2486 5.2850 5.6940 5.7080 5.5875 5.5895 5.6142 5.6150 6.0088 6.0093 5.7943 5.7945 6.1264 6.1273 6.4399 6.4399 0.6577 0.7433 0.0001 0.0000 8.3164 4.9912 0.0023 0.1440 0.0001 0.0000 4.0951 2.6933 2.7750 1.0371 0.7557 0.0250 41.8106 58.3474 3.9846 0.0047 23.7243 0.0002 0.1998 0.0000 1.8924 13.0710 0.9712 6.0387 0.0066 1.5058 4.1905 0.3087 244.5498 0.0541 0.6823 0.0000 3.0929 3.0045 16.3650 0.0010 3.5149 59.0534 0.0000 1.3449 11.7118 0.0103 0.9247 58.9987 0.4571 41.1105 0.0569 0.3701 4.9529 0.0647 0.0420 4.3469 16.6634 1.8843 10.0404 21.9270 99.4328 100.9460 0.0044 1.0186 1.5684 0.0592 81.3196 0.0003 1.1594 0.3825 46.1940 0.0017 108.4099 0.0027 34.4738 35 35 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.04 0.05 -0.06 -0.10 -0.05 0.06 -0.10 0.05 0.06 -0.10 -0.05 -0.06 -0.10 0.02 -0.08 -0.32 -0.02 0.08 -0.32 0.02 0.08 -0.32 -0.02 -0.08 -0.32 0.06 -0.07 -0.16 -0.06 0.07 -0.16 0.06 0.07 -0.16 -0.06 -0.07 -0.16 0.07 -0.06 0.09 -0.07 0.06 0.09 0.07 0.06 0.09 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