Gaussian 09 GINC-KIMIK2034 CBGUSER 000197150 EM64L-G09RevD.01 30-Oct-2017 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 395.80979999999994 0 1 AuxInfo=1/0/N:11,9,8,10,15,13,14,12,3,1,2,7,6,5,4/CRV:5.3,6.3,7.3,8.3,12.2,14.1/rA:24BrBrBrOO1NN2CCCCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s4s5s6;s1s6;s2s6s7;s3s7s13;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24547.inp" -scrdir="/scratch/" chk=000197150.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000197150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 79 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 13 14 15 10 12 12 12 13 14 14 15 9 10 16 17 11 18 19 20 21 22 23 24 15 1.8252 1.8052 1.827 1.485 1.3589 1.2047 1.4447 1.422 1.4275 1.3314 1.3973 1.5341 1.5217 1.1096 1.1097 1.5259 1.1086 1.1086 1.1026 1.1026 1.0965 1.0965 1.0968 1.3885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 12 13 14 9 9 9 10 10 16 8 8 8 11 11 18 4 4 4 8 8 20 9 9 9 22 22 23 4 4 5 1 1 6 2 2 6 3 3 7 4 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 12 13 14 14 15 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 5 6 6 6 15 15 6 7 7 7 13 13 115.2635 130.3718 125.148 104.4802 105.8239 110.7055 110.5362 110.5371 109.899 109.8908 105.1331 111.2954 110.0541 110.0508 109.6487 109.6507 106.0025 102.1103 107.7063 107.7047 114.0903 114.0908 110.4242 111.8039 111.806 111.0959 107.3812 107.2512 107.25 125.183 110.7074 124.1096 121.8359 131.5299 106.6342 124.9303 122.7779 112.2918 114.9087 134.3214 110.7699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 13 13 14 14 12 12 14 14 12 12 13 13 15 15 14 14 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 1 1 6 6 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 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 15 15 15 15 8 20 21 5 6 4 5 4 5 1 15 1 15 2 7 2 7 2 6 3 13 11 18 19 11 18 19 11 18 19 4 20 21 4 20 21 4 20 21 22 23 24 22 23 24 22 23 24 3 7 3 7 179.9835 59.5373 -59.5704 -0.001 -179.9952 -0.0766 179.9292 179.9197 -0.0744 -0.0135 179.9974 179.9896 0.0005 -0.0023 -179.997 179.9949 0.0001 -179.9955 -0.0007 -179.9987 0.001 179.9562 58.1885 -58.2758 -58.0282 -179.7959 63.7398 57.9503 -63.8174 179.7183 -179.8445 -63.9526 64.2652 57.7673 173.6592 -58.123 -57.4607 58.4312 -173.3509 -60.2832 60.1543 179.9355 61.7198 -177.8427 -58.0615 177.7166 -61.8459 57.9353 0.0111 -179.9885 179.9987 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 5565 NPrTT= 27093 LenC2= 5108 LenP2D= 16979. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 1.69D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00262 0.00370 0.00401 0.00451 0.01298 0.01799 0.02056 0.02134 0.02555 0.03242 0.03591 0.03683 0.04404 0.04706 0.04869 0.05448 0.05504 0.05538 0.05598 0.06807 0.07807 0.08253 0.10838 0.11926 0.12131 0.13144 0.15128 0.15815 0.16010 0.16133 0.18668 0.20581 0.21396 0.21928 0.22240 0.22583 0.22615 0.23445 0.24701 0.25165 0.26259 0.27770 0.28333 0.29490 0.30057 0.30826 0.31604 0.32632 0.32657 0.32735 0.32775 0.33078 0.33379 0.33429 0.34041 0.34101 0.34568 0.35957 0.40932 0.43007 0.46224 0.50452 0.53994 0.58228 0.71495 RFO step: Lambda=-4.18936123D-08. 1 2 0.00053405 0.00000036 0.00000015 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.60462 3.61141 3.61576 2.84359 2.59277 2.35069 2.72698 2.70419 2.67866 2.51531 2.63605 2.92580 2.88437 2.09109 2.09106 2.91701 2.09512 2.09540 2.08845 2.08915 2.08981 2.08988 2.08765 2.62895 2.01636 2.25011 2.19506 1.83799 1.84866 1.94177 1.91684 1.91661 1.90996 1.90836 1.86885 1.95696 1.91182 1.91288 1.91100 1.91023 1.85833 1.86762 1.87920 1.88370 1.96554 1.96770 1.89621 1.93832 1.93802 1.94110 1.87994 1.88203 1.88187 2.20875 1.91633 2.15789 2.19653 2.24104 1.84063 2.17341 2.15228 1.95555 2.11969 2.22171 1.94172 -3.09022 1.07589 -0.96809 -0.08256 3.08080 -0.60104 2.56155 2.53198 -0.58861 -0.10268 3.13877 3.04612 0.00439 -0.05013 -3.12640 3.08455 0.00828 -3.09449 -0.01729 -3.11029 0.02030 -3.12810 1.02980 -1.00305 -1.01078 -3.13607 1.11426 1.03993 -1.08536 -3.11821 -3.12111 -1.05957 1.09377 1.04074 3.10228 -1.02756 -1.00114 1.06040 -3.06944 -1.04140 1.05000 -3.13749 1.08435 -3.10743 -1.01174 3.11522 -1.07656 1.01913 0.07629 -3.05350 3.11459 -0.01519 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00007 -0.00002 0.00001 0.00001 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00004 0.00006 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00005 -0.00004 0.00004 -0.00014 -0.00005 -0.00001 -0.00002 0.00008 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00011 -0.00017 0.00017 0.00001 0.00001 -0.00005 -0.00004 -0.00002 0.00003 0.00002 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00002 0.00004 -0.00010 0.00004 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00006 -0.00001 0.00007 -0.00013 0.00008 0.00004 -0.00013 0.00014 -0.00001 -0.00001 0.00007 -0.00006 -0.00059 -0.00065 -0.00065 -0.00014 -0.00027 -0.00021 -0.00033 -0.00011 -0.00023 0.00000 0.00009 -0.00009 0.00000 0.00017 0.00007 0.00025 0.00015 -0.00032 -0.00024 0.00021 0.00024 -0.00011 -0.00011 -0.00016 -0.00013 -0.00012 -0.00017 -0.00009 -0.00009 -0.00014 0.00013 0.00019 0.00026 0.00018 0.00025 0.00031 0.00009 0.00015 0.00022 -0.00025 -0.00024 -0.00025 -0.00026 -0.00025 -0.00026 -0.00022 -0.00021 -0.00022 -0.00001 -0.00004 -0.00012 -0.00015 0.00004 -0.00005 -0.00005 0.00004 0.00002 0.00008 0.00002 0.00005 0.00003 -0.00007 0.00007 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00006 0.00012 -0.00006 -0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00015 0.00012 -0.00008 0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00003 -0.00013 0.00006 0.00007 -0.00004 0.00005 -0.00001 0.00149 0.00165 0.00164 0.00001 0.00006 -0.00036 -0.00032 -0.00022 -0.00017 -0.00004 -0.00027 -0.00016 -0.00039 0.00001 0.00016 0.00013 0.00028 0.00011 -0.00005 -0.00005 -0.00022 -0.00018 -0.00016 -0.00018 -0.00018 -0.00016 -0.00018 -0.00017 -0.00015 -0.00017 0.00067 0.00047 0.00047 0.00070 0.00049 0.00049 0.00065 0.00044 0.00045 -0.00022 -0.00019 -0.00022 -0.00027 -0.00023 -0.00026 -0.00021 -0.00018 -0.00021 -0.00004 0.00015 0.00020 0.00039 0.00005 -0.00004 -0.00010 0.00010 -0.00002 0.00012 -0.00012 0.00000 0.00002 -0.00010 0.00015 0.00006 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00017 -0.00023 0.00029 -0.00006 -0.00001 -0.00004 -0.00007 -0.00004 0.00005 0.00002 0.00009 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00008 0.00003 -0.00011 0.00002 -0.00004 0.00005 0.00004 0.00005 -0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00008 0.00002 0.00006 -0.00011 0.00005 0.00007 -0.00026 0.00020 0.00006 -0.00005 0.00012 -0.00007 0.00090 0.00100 0.00099 -0.00014 -0.00021 -0.00058 -0.00065 -0.00033 -0.00040 -0.00005 -0.00018 -0.00025 -0.00039 0.00018 0.00024 0.00038 0.00043 -0.00021 -0.00029 0.00017 0.00002 -0.00030 -0.00028 -0.00034 -0.00031 -0.00029 -0.00035 -0.00026 -0.00024 -0.00031 0.00080 0.00066 0.00072 0.00088 0.00074 0.00080 0.00074 0.00060 0.00066 -0.00047 -0.00043 -0.00047 -0.00052 -0.00048 -0.00052 -0.00043 -0.00039 -0.00043 -0.00005 0.00011 0.00008 0.00024 3.60467 3.61137 3.61565 2.84369 2.59275 2.35081 2.72685 2.70419 2.67868 2.51521 2.63620 2.92586 2.88436 2.09107 2.09105 2.91705 2.09510 2.09540 2.08843 2.08914 2.08980 2.08987 2.08765 2.62891 2.01654 2.24988 2.19535 1.83793 1.84866 1.94173 1.91677 1.91657 1.91000 1.90838 1.86893 1.95695 1.91178 1.91287 1.91102 1.91021 1.85840 1.86764 1.87909 1.88373 1.96549 1.96776 1.89625 1.93836 1.93797 1.94108 1.87998 1.88201 1.88187 2.20868 1.91635 2.15795 2.19642 2.24110 1.84071 2.17314 2.15248 1.95561 2.11964 2.22182 1.94166 -3.08933 1.07689 -0.96710 -0.08269 3.08059 -0.60162 2.56090 2.53165 -0.58902 -0.10272 3.13859 3.04587 0.00400 -0.04995 -3.12617 3.08492 0.00871 -3.09470 -0.01758 -3.11012 0.02032 -3.12839 1.02953 -1.00339 -1.01109 -3.13635 1.11391 1.03966 -1.08560 -3.11852 -3.12031 -1.05891 1.09449 1.04162 3.10302 -1.02676 -1.00040 1.06100 -3.06878 -1.04188 1.04957 -3.13796 1.08383 -3.10791 -1.01226 3.11478 -1.07695 1.01870 0.07624 -3.05338 3.11467 -0.01495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.002087 0.000534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.796096e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 13 14 15 10 12 12 12 13 14 14 15 9 10 16 17 11 18 19 20 21 22 23 24 15 1.9075 1.9111 1.9134 1.5048 1.372 1.2439 1.4431 1.431 1.4175 1.331 1.3949 1.5483 1.5263 1.1066 1.1065 1.5436 1.1087 1.1088 1.1052 1.1055 1.1059 1.1059 1.1047 1.3912 -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 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 10 12 12 13 14 9 9 9 10 10 16 8 8 8 11 11 18 4 4 4 8 8 20 9 9 9 22 22 23 4 4 5 1 1 6 2 2 6 3 3 7 4 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 12 13 14 14 15 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 5 6 6 6 15 15 6 7 7 7 13 13 115.5291 128.9218 125.7678 105.309 105.9206 111.2551 109.8266 109.8135 109.4324 109.3412 107.0769 112.1258 109.5392 109.6002 109.4924 109.4479 106.4742 107.0065 107.6701 107.9282 112.6171 112.741 108.6449 111.0573 111.0401 111.2167 107.7128 107.8322 107.8233 126.5522 109.7977 123.6378 125.852 128.4024 105.4606 124.5269 123.3164 112.0449 121.4494 127.2945 111.2526 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 13 13 14 14 12 12 14 14 12 12 13 13 15 15 14 14 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 1 1 6 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 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 15 15 15 8 20 21 5 6 4 5 4 5 1 15 1 15 2 7 2 7 2 6 3 13 11 18 19 11 18 19 11 18 19 4 20 21 4 20 21 4 20 21 22 23 24 22 23 24 22 23 24 3 7 3 -177.0567 61.6442 -55.4673 -4.7303 176.5169 -34.4372 146.7661 145.0718 -33.7249 -5.883 179.8384 174.53 0.2514 -2.8724 -179.1297 176.7315 0.4742 -177.301 -0.9908 -178.2063 1.1628 -179.2268 59.0033 -57.4708 -57.9135 -179.6834 63.8425 59.5835 -62.1864 -178.6605 -178.8267 -60.709 62.6684 59.63 177.7476 -58.875 -57.361 60.7566 -175.866 -59.668 60.1606 -179.7651 62.1287 -178.0427 -57.9684 178.4889 -61.6826 58.3917 4.3711 -174.9524 178.4529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 395.80979999999994 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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 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 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21332 0.80780 1.13415 1.18044 1.36291 0.28827 0.31820 0.52101 0.01929 0.01677 0.01756 1.21434 0.79824 1.38979 0.93723 1.35706 0.45356 0.12376 0.51081 0.02033 0.01843 0.01067 1.21282 0.81236 1.19775 1.12123 1.36493 0.36107 0.27599 0.52196 0.01131 0.01958 0.01466 1.13237 0.85924 0.95272 0.88508 0.98068 1.19371 1.26246 0.16393 0.37286 0.46312 1.13247 0.85917 0.97587 0.84156 1.30042 1.07000 1.03915 0.40990 0.19019 0.36935 1.15924 0.83096 0.83087 0.72065 0.97143 0.96605 1.13894 0.11749 0.03901 0.41568 1.15986 0.83016 0.89316 0.77858 1.12413 0.89622 0.88247 0.24163 -0.13887 0.27283 1.17426 0.81420 0.72522 0.62356 0.86930 0.87161 0.93415 0.04956 0.09784 0.19626 1.17427 0.81430 0.72320 0.60461 0.85581 0.88782 0.92215 0.06238 0.12278 0.18709 1.17447 0.81407 0.75426 0.62854 0.68025 0.91002 0.98342 0.00509 0.09442 0.23187 1.17422 0.81435 0.72620 0.67697 0.90668 0.88848 0.92581 0.19235 0.16447 0.22788 1.17439 0.81431 0.80191 0.08071 0.84034 0.87269 0.80107 0.05071 0.05196 0.13870 1.17428 0.81422 0.73817 0.58434 0.88900 0.76956 0.93440 -0.09039 -0.00470 0.26470 1.17430 0.81433 0.76791 0.47144 0.81285 0.87600 0.89418 0.23103 -0.09989 0.24403 1.17427 0.81421 0.74216 0.63756 0.87715 0.83326 0.89611 0.01993 -0.05677 0.26201 0.51063 0.26977 0.51059 0.26984 0.51362 0.28590 0.51363 0.28589 0.51327 0.24485 0.51329 0.24476 0.51417 0.26872 0.51417 0.26875 0.51427 0.26086 5.5511 -0.2071 0.0046 5.5550 -116.2756 -116.9156 -114.0932 -0.3030 -0.0045 0.0229 -0.5141 -1.1541 1.6682 -0.3030 -0.0045 0.0229 228.4376 62.6774 0.0541 31.3527 24.9631 0.0698 48.4528 27.4059 0.1379 0.0882 -6405.4965 -2247.6044 -159.8306 -18.8303 -3.0572 -122.6780 4.8165 -2.6534 5.0620 -1342.2956 -1082.7563 -415.1956 1.2571 -0.7354 -31.5512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.80979999999994 AuxInfo=1/0/N:11,9,8,10,15,13,14,12,3,1,2,7,6,5,4/CRV:5.3,6.3,7.3,8.3,12.2,14.1/rA:24BrBrBrOO1NN2CCCCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s4s5s6;s1s6;s2s6s7;s3s7s13;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.905981 0.000000 3.737282 5.755760 0.000000 3.112092 4.568491 5.818859 0.000000 4.599499 3.186656 6.447730 2.337248 0.000000 2.980545 2.955042 4.124673 2.303494 2.370333 0.000000 4.158525 2.866744 2.896891 4.509603 4.294898 2.279750 0.000000 4.462917 6.846481 7.771427 2.436712 4.274205 4.724997 6.878208 0.000000 5.911196 8.011950 9.306948 3.833274 5.253652 6.131233 8.334322 1.548267 0.000000 4.271744 5.548946 7.293922 1.504764 2.786216 3.696531 5.943260 1.526342 2.537767 0.000000 6.578860 9.337363 10.036087 5.001552 6.693088 7.282109 9.400472 2.565185 1.543616 3.915937 0.000000 3.483276 3.369091 5.494652 1.372036 1.243930 1.443054 3.660932 3.706343 4.960508 2.434410 6.254511 0.000000 1.907483 4.124164 2.970201 2.900589 3.664526 1.430995 2.299586 5.044250 6.548362 4.367857 7.484824 2.593234 0.000000 4.124144 1.911073 4.010968 3.593220 3.029755 1.417487 1.331044 6.016012 7.387084 4.913272 8.572525 2.546151 2.264535 0.000000 2.978367 4.033079 1.913377 4.177715 4.572976 2.245998 1.394937 6.375028 7.889750 5.667725 8.810805 3.661254 1.391180 2.176268 0.000000 3.831003 7.230466 7.375328 2.663001 4.659635 4.767192 6.861844 1.106559 2.187186 2.162875 2.796754 3.944537 4.799776 6.145806 6.159257 0.000000 4.593703 6.827550 7.619933 2.642478 4.666645 4.794802 6.776368 1.106540 2.187004 2.161687 2.809775 3.956986 5.053154 5.991731 6.285603 1.779898 0.000000 6.615891 7.896284 9.806443 4.138914 5.268844 6.385135 8.558087 2.185069 1.108689 2.774374 2.180381 5.135798 6.990089 7.520439 8.277217 3.100770 2.534460 0.000000 6.114071 8.233293 9.618378 4.145125 5.245947 6.356685 8.619512 2.185969 1.108839 2.763180 2.179918 5.114911 6.806454 7.634547 8.178817 2.546684 3.101234 1.776504 0.000000 5.169399 5.308219 7.869623 2.120202 2.740964 4.038733 6.187637 2.201936 2.827681 1.105159 4.267647 2.704740 4.951825 5.042025 6.137871 3.104393 2.542148 2.609065 3.142961 0.000000 4.472783 5.803498 7.601992 2.123838 2.715663 3.979956 6.255485 2.203751 2.845314 1.105531 4.272266 2.664343 4.662666 5.201513 5.979090 2.533683 3.104266 3.186731 2.616843 1.795770 0.000000 6.705291 9.375033 9.961982 5.150196 6.997021 7.375762 9.375586 2.828112 2.198273 4.245428 1.105877 6.453556 7.535896 8.605677 8.792580 3.152279 2.620818 2.547396 3.106840 4.494770 4.835623 0.000000 6.213161 9.664179 9.781164 5.158239 6.980926 7.354338 9.435825 2.831757 2.198085 4.239630 1.105915 6.439246 7.369333 8.709256 8.704014 2.610679 3.178800 3.106922 2.543652 4.826588 4.479287 1.786113 0.000000 7.628096 10.175026 11.117289 5.948239 7.449376 8.246689 10.404099 3.529207 2.199426 4.731005 1.104739 7.138039 8.520147 9.521163 9.857263 3.814831 3.822233 2.522466 2.524531 4.954324 4.966565 1.786522 1.786450 0.000000 0.2674984 0.1717018 0.1080370 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= 167 167 167 167 167 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5565 NPrTT= 27093 LenC2= 5090 LenP2D= 16818. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 1.84D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 167 167 167 167 167 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -609.229273646826 -609.074421831689 0.154851815137 -609.445317923416 -0.370896091728 -609.502710165026 -0.057392241609 -609.534529364419 -0.031819199393 -609.543811590880 -0.009282226461 -609.544479135810 -0.000667544930 -609.544530769720 -0.000051633911 -609.544540845343 -0.000010075623 -609.544541764181 -0.000000918838 -609.544541846310 -0.000000082129 -609.544541853516 -0.000000007207 -609.544541854915 -0.000000001399 -609.544541854972 -0.000000000056 -609.544541854978 -0.000000000007 -609.544541855 15 5.810599249873e+02 -3.177190185192e+03 1.101478708866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793082. IVT= 108373 IEndB= 108373 NGot= 939524096 MDV= 831275153 LenX= 831275153 LenY= 831245471 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.18397275e+00 -8.14858089e-02 1.80924401e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018157532 -0.041012674 0.000174642 -0.011858212 0.048873067 -0.000220016 -0.014210920 -0.039382339 0.000182245 -0.004516775 -0.001202729 0.000011203 0.001461601 0.062572744 -0.000362273 -0.010129869 0.007453243 -0.000030576 0.006675832 0.007949882 -0.000034452 0.004702794 0.000742878 0.000027241 0.001142865 0.002663677 -0.000037415 -0.002466738 -0.009986242 0.000034423 0.007264191 -0.001055032 0.000036598 -0.011346477 -0.050579504 0.000280741 -0.014439141 0.011260690 -0.000046733 0.009460929 -0.033440727 0.000145691 0.011302372 0.029334623 -0.000137894 0.000676647 0.003560189 -0.000565794 0.000690005 0.003599195 0.000525628 -0.000540407 -0.000179337 0.000503788 -0.000529464 -0.000183739 -0.000505383 0.003225074 0.001800243 -0.000122456 0.003240877 0.001808056 0.000113510 -0.001828876 -0.002896404 0.005315596 -0.001789363 -0.002968775 -0.005297899 0.005655523 0.001269014 0.000009585 0.062572744 0.014943430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.566776858026 -609.566817737790 -0.000040879764 -609.566816309371 0.000001428419 -609.566817957747 -0.000001648375 -609.566817980425 -0.000000022679 -609.566817991129 -0.000000010703 -609.566817991784 -0.000000000656 -609.566817991886 -0.000000000102 -609.566817991920 -0.000000000034 -609.566817992 9 5.803499657432e+02 -3.148009659945e+03 1.087263357161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793082. IVT= 108373 IEndB= 108373 NGot= 939524096 MDV= 831275153 LenX= 831275153 LenY= 831245471 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.843609 -18.799219 -14.116888 -14.036949 -10.097129 -10.036705 -10.017300 -10.000551 -9.980917 -9.917644 -9.914815 -9.897343 -1.060613 -0.987516 -0.976161 -0.867263 -0.809244 -0.781547 -0.767280 -0.750603 -0.699486 -0.682623 -0.639400 -0.589744 -0.572041 -0.545095 -0.534191 -0.513081 -0.474641 -0.452737 -0.445790 -0.433129 -0.421465 -0.415127 -0.406216 -0.397423 -0.388122 -0.376762 -0.346985 -0.339359 -0.326811 -0.320026 -0.315586 -0.311493 -0.302556 -0.299749 -0.288466 -0.284825 -0.280794 -0.270359 -0.264620 -0.260452 -0.258291 -0.218260 -0.099515 -0.087816 -0.060776 -0.047552 -0.033728 -0.018857 0.012413 0.020810 0.034246 0.038212 0.048947 0.052066 0.059102 0.060801 0.066221 0.076493 0.078176 0.089950 0.098349 0.111558 0.123461 0.130549 0.139251 0.148023 0.160803 0.165226 0.167159 0.172039 0.179756 0.194403 0.210480 0.219414 0.228211 0.235958 0.244008 0.250011 0.258750 0.270872 0.276714 0.291798 0.295965 0.302210 0.314927 0.322626 0.328396 0.334558 0.342854 0.347002 0.352062 0.359298 0.384672 0.392283 0.394994 0.415700 0.417528 0.423639 0.431887 0.434599 0.443116 0.456906 0.458992 0.463934 0.473121 0.474068 0.483944 0.495483 0.509422 0.523526 0.579834 0.590317 0.611276 0.639421 0.650782 0.696795 0.721634 0.744179 0.753625 0.797004 0.834697 0.844793 0.860559 0.890560 0.905739 0.928639 0.948998 0.961319 0.984532 0.990698 1.001765 1.017557 1.068144 1.086316 1.103757 1.119444 1.142516 1.162147 1.220844 1.353504 1.388196 1.405067 1.631514 1.699995 7.185279 8.427783 8.998305 22.305422 22.344791 22.401248 22.461358 22.551914 22.606230 22.617322 22.644081 31.426271 31.506946 41.469838 41.506078 29.115256 29.116585 22.044823 22.045753 15.958352 15.958118 15.958165 15.956716 15.958886 15.957100 15.959046 15.957674 2.416067 1.934894 2.734631 2.084420 0.902402 0.651655 0.694740 1.450008 1.613082 1.501007 1.722891 1.642747 1.616604 1.271900 1.628477 1.746852 1.261902 1.393518 1.229727 1.917732 1.259918 1.178497 1.425520 1.181915 1.273086 1.376356 1.736635 1.196304 0.909988 1.436536 1.255266 1.294281 1.141650 1.562177 1.057302 1.321838 1.486190 1.232133 1.143554 1.500104 1.615229 1.188773 2.099346 1.595961 1.667188 1.558697 2.175591 1.826702 2.096448 0.534719 0.247282 0.610072 0.417167 0.385192 0.323565 0.482735 0.253510 0.893651 0.527481 1.442153 1.614678 1.866119 1.200557 1.464602 1.148206 1.449983 1.280684 1.190290 1.298799 1.382996 1.175270 2.329697 1.467494 1.605284 1.327310 1.531986 1.539496 1.301510 1.261022 1.453458 1.231695 1.314044 1.565239 1.563344 1.503106 1.774187 1.628271 1.353140 1.346165 1.428925 1.586706 1.587427 1.429379 1.907608 2.153790 1.877717 2.613775 1.759389 1.187941 1.188239 1.853891 1.596305 1.911447 2.512754 2.086603 1.482509 2.655577 2.402112 1.891646 1.725192 2.141370 2.122123 1.925586 2.141137 1.852294 2.497143 2.203348 2.556856 2.568908 2.548987 2.927310 2.736271 2.690843 2.808736 2.781630 2.702970 2.854482 3.028691 3.008576 2.789620 2.576088 2.742817 2.570261 2.640974 2.553595 2.698802 3.079644 2.625498 2.702517 3.833908 3.552068 3.593380 5.100552 5.245507 3.284004 3.547296 3.720887 57.385736 57.394479 57.387478 57.409331 57.405455 57.383668 57.391627 57.371981 80.070518 80.063302 105.850060 105.841601 5.803499657432D+02 PT6153.200S 2017-10-30T19:22:33.000+01:00 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 Br Br Br O O N N C C C C C C C C H H H H H H H H H 0.120275 0.165776 0.086343 -0.266177 -0.188075 -0.190321 0.059823 -0.355961 -0.354418 -0.276424 -0.697404 0.373206 -0.073580 -0.186179 -0.199888 0.219599 0.219569 0.200474 0.200476 0.241881 0.241950 0.217110 0.217077 0.224869 0.00000 -10.03671 -10.01730 -10.00055 -9.98092 -9.91764 -9.91481 -9.89734 -1.06061 -0.98752 -0.97616 -0.86726 -0.80924 -0.78155 -0.76728 -0.75060 -0.69949 -0.68262 -0.63940 -0.58974 -0.57204 -0.54509 -0.53419 -0.51308 -0.47464 -0.45274 -0.44579 -0.43313 -0.42146 -0.41513 -0.40622 -0.39742 -0.38812 -0.37676 -0.34699 -0.33936 -0.32681 -0.32003 -0.31559 -0.31149 -0.30256 -0.29975 -0.28847 -0.28483 -0.28079 -0.27036 -0.26462 -0.26045 -0.25829 -0.21826 -0.09952 -0.08782 -0.06078 -0.04755 -0.03373 -0.01886 0.01241 0.02081 0.03425 0.03821 0.04895 0.05207 0.05910 0.06080 0.06622 0.07649 0.07818 0.08995 0.09835 0.11156 0.12346 0.13055 0.13925 0.14802 0.16080 0.16523 0.16716 0.17204 0.17976 0.19440 0.21048 0.21941 0.22821 0.23596 0.24401 0.25001 0.25875 0.27087 0.27671 0.29180 0.29597 0.30221 0.31493 0.32263 0.32840 0.33456 0.34285 0.34700 0.35206 0.35930 0.38467 0.39228 0.39499 0.41570 0.41753 0.42364 0.43189 0.43460 0.44312 0.45691 0.45899 0.46393 0.47312 0.47407 0.48394 0.49548 0.50942 0.52353 0.57983 0.59032 0.61128 0.63942 0.65078 0.69680 0.72163 0.74418 0.75362 0.79700 0.83470 0.84479 0.86056 0.89056 0.90574 0.92864 0.94900 0.96132 0.98453 0.99070 1.00176 1.01756 1.06814 1.08632 1.10376 1.11944 1.14252 1.16215 1.22084 1.35350 1.38820 1.40507 1.63151 1.69999 7.18528 8.42778 8.99831 22.30542 22.34479 22.40125 22.46136 22.55191 22.60623 22.61732 22.64408 31.42627 31.50695 41.46984 41.50608 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84361 -18.79922 -14.11689 -14.03695 -10.09713 -10.03671 -10.01730 -10.00055 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0.65078 0.69680 0.72163 0.74418 0.75362 0.79700 0.83470 0.84479 0.86056 0.89056 0.90574 0.92864 0.94900 0.96132 0.98453 0.99070 1.00176 1.01756 1.06814 1.08632 1.10376 1.11944 1.14252 1.16215 1.22084 1.35350 1.38820 1.40507 1.63151 1.69999 7.18528 8.42778 8.99831 22.30542 22.34479 22.40125 22.46136 22.55191 22.60623 22.61732 22.64408 31.42627 31.50695 41.46984 41.50608 0.00007 -0.00006 -0.00015 0.00011 -0.00001 -0.00023 0.00008 -0.00034 -0.00002 0.00002 -0.00005 -0.00002 0.00814 0.02415 -0.01401 0.05680 0.34068 0.36930 -0.16348 -0.05434 0.13855 -0.18625 -0.03957 0.02916 0.07210 0.00125 -0.10068 -0.08850 -0.00896 -0.03236 0.07226 0.06276 0.08394 0.08621 -0.00272 0.00716 0.01277 -0.00061 0.00884 0.00100 0.00415 -0.00204 -0.00394 0.00200 -0.00049 0.00394 0.00027 -0.00268 0.01165 -0.00745 -0.00123 -0.00603 0.00406 -0.00098 0.02250 -0.13525 -0.14823 -0.01051 0.05701 -0.02190 0.02835 -0.00633 0.00122 0.01170 0.02085 -0.00810 -0.00486 -0.03943 -0.00394 -0.00263 0.01905 0.00322 0.01532 0.03379 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21620 0.80114 1.21956 1.14905 1.28456 0.38214 0.33520 0.46198 0.01684 0.01662 0.01398 1.21786 0.78820 1.38961 0.94061 1.32260 0.49863 0.17188 0.48886 0.01875 0.01709 0.01269 1.21551 0.80024 1.23421 1.05679 1.36830 0.40580 0.26369 0.53446 0.00960 0.01794 0.01584 1.13241 0.85925 0.95429 0.89363 0.98045 1.19374 1.24299 0.16554 0.37808 0.44560 1.13256 0.85909 0.98107 0.85882 1.30352 1.04238 1.02473 0.41617 0.21352 0.36110 1.15924 0.83097 0.83157 0.72149 0.98371 0.97014 1.12217 0.12723 0.06945 0.37016 1.15981 0.83024 0.88929 0.78231 1.10399 0.89196 0.91390 0.23014 -0.12068 0.25988 1.17427 0.81423 0.72571 0.62237 0.85910 0.87955 0.93315 0.04802 0.10993 0.19848 1.17430 0.81432 0.72342 0.61090 0.84470 0.88770 0.92041 0.06002 0.13303 0.17761 1.17447 0.81411 0.75219 0.62956 0.67584 0.91733 0.97417 -0.00316 0.11253 0.20178 1.17425 0.81438 0.72500 0.68673 0.89675 0.88665 0.91895 0.18581 0.17250 0.22240 1.17447 0.81433 0.80286 0.12563 0.82604 0.85586 0.79533 0.06872 0.06645 0.14199 1.17440 0.81422 0.74020 0.58366 0.87699 0.76164 0.90268 -0.01957 0.00413 0.19400 1.17437 0.81438 0.76037 0.50878 0.81232 0.84852 0.87310 0.20501 -0.04356 0.20502 1.17435 0.81424 0.74017 0.64601 0.86044 0.81985 0.88243 0.05639 -0.02362 0.23042 0.51172 0.27044 0.51096 0.27264 0.51338 0.28667 0.51335 0.28775 0.51199 0.25082 0.51198 0.25055 0.51037 0.27519 0.51043 0.27570 0.51075 0.26650 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 Br Br Br O O N N C C C C C C C C H H H H H H H H H 0.102732 0.133206 0.077634 -0.245972 -0.192967 -0.186122 0.059158 -0.364804 -0.346396 -0.248821 -0.683429 0.328326 -0.032337 -0.158340 -0.200675 0.217834 0.216406 0.199950 0.198899 0.237192 0.237469 0.214436 0.213870 0.222751 0.00000 2.26630702e+00 -1.89841665e-01 -1.03589896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7604 -0.4825 -0.2633 5.7865 -115.6562 -116.7598 -114.9353 0.0785 1.0252 4.2482 0.1276 -0.9760 0.8484 0.0785 1.0252 4.2482 248.8810 60.0402 11.4113 36.2109 25.0698 -6.8475 55.4323 25.3874 11.6035 -1.4389 -6418.2788 -2258.8624 -394.2312 -86.4642 126.1447 -164.5872 -150.9727 82.2490 -222.5277 -1373.9663 -1135.4673 -446.0844 -61.1629 5.6081 -64.5395 0 -609.566818 9.224E-9 2.627E-5 0.0948487,-0.7256492,0.6308005,0.0583695,0.7622212,3.1584502 C01 [X(C8H9Br3N2O2)] 2.266307 -0.1898417 -0.1035899 @ 0.000006776 -0.000001275 -0.000004612 0.000015838 -0.000009134 -0.000009728 0.000010036 0.000019093 0.000002987 -0.000018596 0.000017060 -0.000003664 0.000008905 0.000061133 -0.000020951 0.000037291 0.000070343 0.000040420 0.000027454 0.000048656 0.000026298 -0.000018048 -0.000010973 0.000003453 0.000010482 0.000021978 -0.000006267 0.000030073 0.000009371 -0.000003812 0.000002312 -0.000007427 0.000005159 -0.000020875 -0.000103729 0.000022945 -0.000024275 0.000003302 -0.000009319 -0.000089230 -0.000052153 -0.000008606 0.000019744 -0.000073521 -0.000019348 0.000007378 0.000008661 -0.000004248 0.000001404 0.000001432 -0.000003030 -0.000005126 -0.000002930 0.000000095 -0.000000230 -0.000000526 -0.000001013 -0.000002530 -0.000008787 0.000002028 -0.000005209 -0.000005434 -0.000000068 0.000006823 0.000004384 -0.000000808 -0.000002014 0.000005652 -0.000003274 0.000001616 0.000004823 -0.000004639 395.80979999999994 AuxInfo=1/0/N:11,9,8,10,15,13,14,12,3,1,2,7,6,5,4/CRV:5.3,6.3,7.3,8.3,12.2,14.1/rA:24BrBrBrOO1NN2CCCCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s4s5s6;s1s6;s2s6s7;s3s7s13;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000197150 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H9Br3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.80979999999994 0 1 AuxInfo=1/0/N:11,9,8,10,15,13,14,12,3,1,2,7,6,5,4/CRV:5.3,6.3,7.3,8.3,12.2,14.1/rA:24BrBrBrOO1NN2CCCCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s4s5s6;s1s6;s2s6s7;s3s7s13;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15203.inp" -scrdir="/scratch/" chk=000197150-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000197150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 79 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000317 0.000059 0.111983 0.033559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.584160e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.8294906637 171 381 171 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 395.80979999999994 AuxInfo=1/0/N:11,9,8,10,15,13,14,12,3,1,2,7,6,5,4/CRV:5.3,6.3,7.3,8.3,12.2,14.1/rA:24BrBrBrOO1NN2CCCCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s4s5s6;s1s6;s2s6s7;s3s7s13;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.905981 0.000000 3.737281 5.755761 0.000000 3.112092 4.568491 5.818859 0.000000 4.599500 3.186656 6.447730 2.337248 0.000000 2.980545 2.955042 4.124674 2.303494 2.370333 0.000000 4.158525 2.866745 2.896891 4.509602 4.294898 2.279751 0.000000 4.462917 6.846481 7.771427 2.436713 4.274205 4.724996 6.878208 0.000000 5.911196 8.011950 9.306948 3.833274 5.253652 6.131232 8.334321 1.548267 0.000000 4.271744 5.548946 7.293922 1.504765 2.786216 3.696531 5.943260 1.526342 2.537767 0.000000 6.578861 9.337364 10.036088 5.001553 6.693088 7.282109 9.400473 2.565185 1.543617 3.915937 0.000000 3.483277 3.369091 5.494653 1.372035 1.243929 1.443054 3.660932 3.706342 4.960507 2.434409 6.254511 0.000000 1.907483 4.124164 2.970201 2.900589 3.664526 1.430995 2.299587 5.044250 6.548361 4.367857 7.484824 2.593234 0.000000 4.124144 1.911073 4.010969 3.593220 3.029755 1.417488 1.331045 6.016012 7.387083 4.913272 8.572525 2.546152 2.264536 0.000000 2.978367 4.033079 1.913378 4.177715 4.572976 2.245998 1.394936 6.375029 7.889750 5.667725 8.810806 3.661255 1.391181 2.176268 0.000000 3.831003 7.230466 7.375328 2.663001 4.659635 4.767191 6.861844 1.106559 2.187186 2.162875 2.796754 3.944536 4.799776 6.145806 6.159258 0.000000 4.593704 6.827550 7.619933 2.642479 4.666645 4.794802 6.776368 1.106540 2.187004 2.161687 2.809775 3.956986 5.053154 5.991731 6.285603 1.779899 0.000000 6.615891 7.896284 9.806444 4.138915 5.268844 6.385135 8.558088 2.185069 1.108688 2.774374 2.180381 5.135798 6.990090 7.520440 8.277217 3.100770 2.534460 0.000000 6.114072 8.233293 9.618379 4.145125 5.245948 6.356685 8.619513 2.185969 1.108839 2.763180 2.179917 5.114911 6.806454 7.634547 8.178817 2.546684 3.101234 1.776504 0.000000 5.169400 5.308219 7.869624 2.120203 2.740964 4.038734 6.187637 2.201936 2.827680 1.105159 4.267647 2.704740 4.951826 5.042025 6.137871 3.104393 2.542148 2.609065 3.142961 0.000000 4.472784 5.803498 7.601992 2.123838 2.715663 3.979955 6.255485 2.203751 2.845314 1.105531 4.272267 2.664342 4.662666 5.201513 5.979091 2.533683 3.104267 3.186731 2.616844 1.795770 0.000000 6.705292 9.375033 9.961982 5.150197 6.997021 7.375762 9.375587 2.828113 2.198273 4.245428 1.105878 6.453556 7.535896 8.605678 8.792580 3.152279 2.620818 2.547396 3.106840 4.494770 4.835624 0.000000 6.213161 9.664179 9.781164 5.158239 6.980926 7.354338 9.435825 2.831757 2.198085 4.239629 1.105914 6.439245 7.369333 8.709256 8.704014 2.610679 3.178800 3.106921 2.543651 4.826588 4.479287 1.786113 0.000000 7.628096 10.175026 11.117289 5.948239 7.449377 8.246689 10.404099 3.529207 2.199427 4.731006 1.104739 7.138039 8.520147 9.521163 9.857263 3.814831 3.822233 2.522465 2.524530 4.954324 4.966565 1.786522 1.786450 0.000000 C8H9Br3N2O2 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 0 395.80979999999994 AuxInfo=1/0/N:11,9,8,10,15,13,14,12,3,1,2,7,6,5,4/CRV:5.3,6.3,7.3,8.3,12.2,14.1/rA:24BrBrBrOO1NN2CCCCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s4s5s6;s1s6;s2s6s7;s3s7s13;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.2674984 0.1717018 0.1080370 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= 5565 NPrTT= 27093 LenC2= 5090 LenP2D= 16818. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 1.84D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 167 167 167 167 167 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -609.251250360558 -609.317543858630 -0.066293498072 -609.399187286067 -0.081643427437 -608.837404033458 0.561783252609 -609.522717355531 -0.685313322072 -609.547126111385 -0.024408755854 -609.566285688773 -0.019159577388 -609.566736185316 -0.000450496543 -609.566783035781 -0.000046850465 -609.566797413968 -0.000014378188 -609.566798032523 -0.000000618555 -609.566798117373 -0.000000084850 -609.566798125549 -0.000000008176 -609.566798126177 -0.000000000628 -609.566798126332 -0.000000000155 -609.566798126335 -0.000000000003 -609.566798126 16 5.803500881147e+02 -3.148010197987e+03 1.087263821083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=110793358. IVT= 108649 IEndB= 108649 NGot= 939524096 MDV= 831274877 LenX= 831274877 LenY= 831245195 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523681 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=110692113. 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 8.42D-15 1.33D-09 XBig12= 3.22D+02 6.77D+00. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.42D-15 1.33D-09 XBig12= 1.34D+02 2.73D+00. 72 vectors produced by pass 2 Test12= 8.42D-15 1.33D-09 XBig12= 1.35D+00 2.54D-01. 72 vectors produced by pass 3 Test12= 8.42D-15 1.33D-09 XBig12= 3.04D-03 5.34D-03. 50 vectors produced by pass 4 Test12= 8.42D-15 1.33D-09 XBig12= 8.57D-07 1.03D-04. 15 vectors produced by pass 5 Test12= 8.42D-15 1.33D-09 XBig12= 1.12D-10 1.14D-06. 3 vectors produced by pass 6 Test12= 8.42D-15 1.33D-09 XBig12= 1.86D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 357 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.262 0.082 196.227 -10.962 1.126 80.723 287.643 0.174 357.303 -29.775 9.770 133.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1158.200S 2017-10-30T19:27:26.000+01:00 -18.84361 -18.79921 -14.11688 -14.03694 -10.09712 -10.03670 -10.01729 -10.00055 -9.98092 -9.91764 -9.91481 -9.89734 -1.06061 -0.98751 -0.97616 -0.86725 -0.80923 -0.78154 -0.76727 -0.75060 -0.69948 -0.68262 -0.63940 -0.58974 -0.57203 -0.54509 -0.53418 -0.51308 -0.47464 -0.45273 -0.44579 -0.43312 -0.42146 -0.41512 -0.40621 -0.39742 -0.38812 -0.37676 -0.34698 -0.33936 -0.32681 -0.32002 -0.31558 -0.31149 -0.30256 -0.29974 -0.28845 -0.28482 -0.28078 -0.27036 -0.26462 -0.26044 -0.25828 -0.21825 -0.09951 -0.08780 -0.06076 -0.04754 -0.03372 -0.01885 0.01243 0.02088 0.03430 0.03824 0.04896 0.05208 0.05914 0.06081 0.06622 0.07650 0.07817 0.08997 0.09836 0.11158 0.12346 0.13055 0.13926 0.14803 0.16081 0.16523 0.16716 0.17204 0.17977 0.19442 0.21048 0.21942 0.22823 0.23593 0.24404 0.25003 0.25877 0.27089 0.27674 0.29182 0.29596 0.30223 0.31493 0.32263 0.32843 0.33457 0.34288 0.34701 0.35206 0.35931 0.38469 0.39230 0.39500 0.41567 0.41756 0.42365 0.43187 0.43471 0.44311 0.45689 0.45901 0.46394 0.47311 0.47405 0.48394 0.49548 0.50948 0.52353 0.57983 0.59031 0.61130 0.63943 0.65079 0.69681 0.72166 0.74419 0.75366 0.79701 0.83470 0.84480 0.86058 0.89058 0.90576 0.92863 0.94901 0.96132 0.98453 0.99072 1.00177 1.01757 1.06815 1.08632 1.10376 1.11945 1.14253 1.16215 1.22085 1.35353 1.38821 1.40508 1.63152 1.70002 7.18532 8.42778 8.99828 22.30543 22.34480 22.40125 22.46136 22.55191 22.60623 22.61732 22.64408 31.42628 31.50695 41.46984 41.50609 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 Br Br Br O O N N C C C C C C C C H H H H H H H H H 0.102852 0.133284 0.077640 -0.245989 -0.193002 -0.186057 0.059138 -0.364771 -0.346406 -0.248732 -0.683370 0.328285 -0.032420 -0.158387 -0.200717 0.217805 0.216389 0.199949 0.198885 0.237175 0.237443 0.214415 0.213850 0.222741 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 Br Br Br O O N N C C C C C C C C 0.102852 0.133284 0.077640 -0.245989 -0.193002 -0.186057 0.059138 0.069423 0.052428 0.225886 -0.032363 0.328285 -0.032420 -0.158387 -0.200717 0.00000 -2.23805196e+00 -4.09845276e-01 -8.27871173e-02 1.90261721e+02 8.17354578e-02 1.96227070e+02 -1.09624754e+01 1.12581454e+00 8.07225862e+01 -6.1115 -4.1804 0.0002 0.0003 0.0003 0.7401 12.5162 26.7664 41.1413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2794 26.7511 41.1261 49.7415 59.9149 101.6657 106.2812 107.1591 121.3675 129.7347 168.0082 188.4920 225.5826 228.3976 234.2044 247.2743 285.1325 314.3395 388.9374 405.4638 458.6357 495.0830 586.2185 635.2958 651.3311 713.5115 741.9222 782.6967 796.8333 871.7827 906.9738 916.8092 929.8666 1029.7025 1039.7429 1079.6589 1125.0370 1146.4507 1156.0587 1168.1975 1212.1741 1215.0937 1263.7943 1271.7948 1275.7799 1286.4343 1343.6941 1371.6325 1393.4307 1393.8734 1468.5388 1470.9129 1472.6949 1477.3702 1479.7689 1490.6272 1655.5379 2971.2954 2978.7009 2995.5413 3009.1868 3015.6569 3051.1047 3074.3875 3080.7987 3086.5444 5.0606 8.2236 2.2652 8.9779 3.1272 5.4921 2.8600 9.6413 5.2322 15.2645 5.0153 6.4499 1.4704 6.5773 5.2915 7.1111 13.3752 8.5571 10.3478 3.1453 10.0852 8.3652 12.4367 12.2883 12.6971 11.5817 1.0714 9.4505 1.1455 7.8205 2.0605 7.6710 1.1689 9.8048 3.5326 2.2652 2.6435 1.4880 10.9116 9.8769 1.3789 10.4157 2.9147 1.2768 1.6133 1.0795 1.4537 1.5561 3.6252 1.5899 1.0953 10.8303 1.0657 1.0420 1.0639 1.0918 11.9417 1.0591 1.0364 1.0600 1.0566 1.1007 1.1038 1.1021 1.0994 1.1081 0.0004 0.0035 0.0023 0.0131 0.0066 0.0334 0.0190 0.0652 0.0454 0.1514 0.0834 0.1350 0.0441 0.2022 0.1710 0.2562 0.6407 0.4982 0.9223 0.3047 1.2499 1.2080 2.5181 2.9221 3.1736 3.4740 0.3475 3.4111 0.4285 3.5019 0.9987 3.7989 0.5955 6.1251 2.2501 1.5557 1.9713 1.1523 8.5921 7.9415 1.1938 9.0606 2.7428 1.2168 1.5471 1.0525 1.5464 1.7249 4.1472 1.8200 1.3918 13.8059 1.3618 1.3399 1.3726 1.4293 19.2839 5.5090 5.4180 5.6039 5.6372 5.8978 6.0540 6.1373 6.1482 6.2197 0.0209 0.0327 0.1752 1.3452 0.1649 0.4093 0.8054 0.0218 0.6283 0.5863 0.3367 3.9082 0.2630 0.0921 7.0104 2.2807 4.4699 1.3837 3.2156 12.3329 3.4876 3.2290 8.7828 8.6895 8.3353 13.4946 8.8693 11.9097 0.5487 11.7249 12.1700 76.0800 0.9473 125.6757 83.5250 16.2942 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