Gaussian 09 GINC-KIMIK2027 CBGUSER 000142607 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 243.8828999999999 0 1 AuxInfo=1/0/N:9,7,5,3,4,8,6,2,1/rA:23BrBrCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26783.inp" -scrdir="/scratch/" chk=000142607.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 000142607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 6 8 4 5 10 11 6 12 13 7 14 15 8 16 9 17 18 19 20 21 22 23 1.9672 1.9537 1.5347 1.5313 1.095 1.0949 1.5351 1.0986 1.0964 1.5285 1.0968 1.0969 1.5202 1.096 1.5203 1.0961 1.0963 1.095 1.0929 1.0944 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 1 1 1 4 4 8 5 5 5 9 9 17 2 2 2 6 6 19 7 7 7 21 21 22 3 3 3 3 3 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 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 8 16 8 16 16 9 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 111.0591 110.455 110.5956 108.2519 109.0364 107.3339 115.3923 108.3591 108.9511 108.7143 109.6829 105.2508 111.3347 109.6682 109.4917 109.6589 109.4386 107.1545 109.2631 109.6127 104.2376 113.6606 109.1439 110.4945 111.4955 109.8486 109.8962 109.2255 109.0502 107.2223 111.061 105.0999 107.2816 111.1763 114.0009 107.7439 110.2643 111.0035 110.9877 108.0795 108.0848 108.3152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 4 4 4 16 16 16 5 5 5 17 17 17 18 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 8 16 1 8 16 1 8 16 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 -179.0284 58.849 -55.1668 -58.9082 178.9692 64.9534 59.7686 -62.354 -176.3698 -178.0701 60.3861 -56.9222 60.51 -61.0339 -178.3422 -55.9558 -177.4997 65.1921 -67.0427 55.7308 179.5605 54.8895 177.663 -58.5073 169.4807 -67.7457 56.084 178.6499 -60.124 57.6126 -59.8008 61.4253 179.1619 57.471 178.6971 -63.5663 -173.661 -57.0105 65.012 63.7578 -179.5917 -57.5692 -59.3354 57.3151 179.3376 179.9221 -60.3352 60.183 58.3339 178.0766 -61.4053 -58.5483 61.1944 -178.2874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 3240 NPrTT= 15079 LenC2= 3146 LenP2D= 10889. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 120 RedAO= T EigKep= 2.40D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00312 0.00328 0.00382 0.00487 0.00572 0.02780 0.03184 0.03490 0.03562 0.03588 0.04787 0.04798 0.04831 0.04880 0.05082 0.05488 0.05552 0.05629 0.06084 0.08202 0.08425 0.08453 0.09269 0.10902 0.11864 0.12250 0.12263 0.12517 0.13078 0.15978 0.15989 0.16001 0.16090 0.16161 0.16756 0.17898 0.21900 0.21937 0.22141 0.22801 0.23330 0.24129 0.28842 0.29342 0.29529 0.29883 0.31815 0.32537 0.33935 0.34020 0.34053 0.34103 0.34114 0.34169 0.34196 0.34253 0.34268 0.34307 0.34326 0.34380 0.34920 0.35828 RFO step: Lambda=-2.51692648D-08. 1 2 3 0.00224759 0.00000294 0.00000000 0.00000234 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.92511 3.86752 2.91604 2.92150 2.09537 2.09348 2.90024 2.09098 2.09865 2.92026 2.09812 2.09784 2.88218 2.08265 2.91756 2.09602 2.09589 2.07562 2.07558 2.08886 2.09084 2.09078 1.95341 1.92016 1.91161 1.89745 1.90997 1.86926 2.03531 1.91672 1.90470 1.88645 1.85574 1.85615 1.97393 1.91052 1.90825 1.90584 1.90551 1.85608 1.91628 1.81072 1.77683 2.05444 1.94106 1.93894 1.97001 1.90618 1.90532 1.91152 1.91213 1.85514 1.91236 1.82063 1.83772 1.96327 1.97800 1.94049 1.94527 1.93761 1.93759 1.88100 1.88095 1.87865 3.10191 0.94912 -1.07922 -1.06977 3.06062 1.03229 0.98045 -1.17235 3.08250 -3.13754 1.01640 -1.01036 1.02104 -1.10820 -3.13497 -1.01513 3.13882 1.11205 -1.19112 0.87386 3.13909 0.97720 3.04218 -0.97578 2.96413 -1.25407 1.01116 -3.13447 -1.00374 1.01783 -1.00261 1.12812 -3.13349 1.02000 -3.13246 -1.11089 -3.02925 -1.01268 1.20717 1.13359 -3.13302 -0.91317 -1.13262 0.88395 3.10381 -3.13656 -1.03945 1.04958 1.01890 3.11601 -1.07814 -1.00950 1.08761 -3.10655 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00012 0.00011 0.00006 0.00002 0.00001 0.00012 0.00003 -0.00001 0.00005 0.00002 0.00001 -0.00005 0.00003 0.00004 0.00001 0.00002 0.00007 0.00004 0.00004 0.00003 0.00002 -0.00004 -0.00006 0.00006 0.00000 -0.00006 0.00009 -0.00003 -0.00002 -0.00012 0.00003 0.00017 -0.00003 -0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00006 -0.00007 0.00020 0.00004 -0.00004 -0.00001 -0.00008 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00006 0.00010 0.00006 0.00006 0.00004 0.00002 -0.00026 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00063 -0.00063 -0.00052 -0.00070 -0.00070 -0.00059 -0.00058 -0.00058 -0.00047 -0.00081 -0.00079 -0.00086 -0.00072 -0.00069 -0.00076 -0.00080 -0.00077 -0.00084 -0.00050 -0.00033 -0.00050 -0.00053 -0.00036 -0.00053 -0.00046 -0.00029 -0.00046 -0.00026 -0.00031 -0.00023 -0.00027 -0.00031 -0.00024 -0.00019 -0.00024 -0.00017 0.00006 0.00021 -0.00010 0.00003 0.00018 -0.00013 0.00017 0.00032 0.00001 0.00032 0.00028 0.00032 0.00037 0.00033 0.00037 0.00032 0.00028 0.00032 -0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00002 -0.00009 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00006 0.00001 0.00005 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00010 0.00004 0.00009 -0.00001 0.00002 -0.00012 0.00011 0.00008 -0.00011 -0.00012 0.00019 0.00005 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00008 0.00019 -0.00011 -0.00004 0.00007 0.00003 -0.00007 -0.00002 0.00004 0.00003 -0.00002 -0.00006 0.00014 0.00001 -0.00002 -0.00011 0.00006 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00003 -0.00136 -0.00121 -0.00154 -0.00134 -0.00118 -0.00151 -0.00135 -0.00120 -0.00153 -0.00150 -0.00148 -0.00145 -0.00141 -0.00139 -0.00137 -0.00148 -0.00146 -0.00144 -0.00004 -0.00022 -0.00025 -0.00008 -0.00026 -0.00029 0.00003 -0.00016 -0.00018 -0.00050 -0.00048 -0.00055 -0.00050 -0.00048 -0.00055 -0.00054 -0.00052 -0.00059 -0.00029 -0.00016 -0.00020 -0.00016 -0.00003 -0.00006 -0.00008 0.00005 0.00001 0.00037 0.00039 0.00033 0.00042 0.00044 0.00037 0.00040 0.00042 0.00035 -0.00018 -0.00016 0.00009 0.00009 0.00003 0.00003 0.00003 0.00000 0.00001 0.00008 0.00003 0.00001 0.00000 0.00004 0.00009 0.00002 0.00003 0.00004 0.00006 0.00004 0.00003 0.00002 -0.00007 -0.00016 0.00010 0.00009 -0.00007 0.00011 -0.00015 0.00009 -0.00004 -0.00008 0.00005 0.00016 0.00002 0.00002 -0.00004 -0.00006 0.00001 0.00005 -0.00008 0.00011 0.00023 -0.00015 -0.00005 -0.00001 0.00001 -0.00009 0.00001 0.00003 0.00001 0.00004 0.00004 0.00020 0.00008 0.00001 -0.00009 -0.00020 0.00004 -0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00200 -0.00184 -0.00206 -0.00203 -0.00188 -0.00210 -0.00193 -0.00178 -0.00200 -0.00231 -0.00227 -0.00231 -0.00213 -0.00208 -0.00213 -0.00228 -0.00223 -0.00228 -0.00054 -0.00055 -0.00075 -0.00060 -0.00062 -0.00082 -0.00043 -0.00045 -0.00065 -0.00077 -0.00079 -0.00079 -0.00077 -0.00079 -0.00079 -0.00074 -0.00076 -0.00076 -0.00023 0.00005 -0.00030 -0.00013 0.00015 -0.00019 0.00009 0.00037 0.00002 0.00069 0.00068 0.00065 0.00079 0.00077 0.00074 0.00071 0.00070 0.00067 3.92492 3.86736 2.91613 2.92160 2.09539 2.09351 2.90026 2.09098 2.09866 2.92033 2.09815 2.09785 2.88219 2.08269 2.91766 2.09604 2.09592 2.07565 2.07563 2.08890 2.09088 2.09080 1.95334 1.92000 1.91171 1.89754 1.90990 1.86937 2.03515 1.91680 1.90467 1.88637 1.85579 1.85631 1.97395 1.91054 1.90821 1.90578 1.90552 1.85612 1.91620 1.81083 1.77707 2.05429 1.94102 1.93893 1.97002 1.90609 1.90532 1.91154 1.91213 1.85518 1.91240 1.82083 1.83779 1.96329 1.97791 1.94029 1.94531 1.93757 1.93761 1.88099 1.88096 1.87864 3.09992 0.94728 -1.08128 -1.07181 3.05874 1.03019 0.97851 -1.17412 3.08051 -3.13985 1.01414 -1.01267 1.01891 -1.11028 -3.13710 -1.01741 3.13658 1.10977 -1.19166 0.87331 3.13833 0.97659 3.04156 -0.97660 2.96370 -1.25451 1.01051 -3.13523 -1.00453 1.01704 -1.00337 1.12733 -3.13428 1.01926 -3.13322 -1.11164 -3.02948 -1.01263 1.20688 1.13347 -3.13287 -0.91336 -1.13253 0.88432 3.10383 -3.13587 -1.03877 1.05023 1.01969 3.11678 -1.07740 -1.00879 1.08831 -3.10588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.008001 0.002248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.031561e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 6 8 4 5 10 11 6 12 13 7 14 15 8 16 9 17 18 19 20 21 22 23 2.0771 2.0466 1.5431 1.546 1.1088 1.1078 1.5347 1.1065 1.1106 1.5453 1.1103 1.1101 1.5252 1.1021 1.5439 1.1092 1.1091 1.0984 1.0983 1.1054 1.1064 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 1 1 1 4 4 8 5 5 5 9 9 17 2 2 2 6 6 19 7 7 7 21 21 22 3 3 3 3 3 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 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 8 16 8 16 16 9 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 111.9223 110.0172 109.5274 108.7159 109.4331 107.1009 116.6145 109.8197 109.1314 108.0858 106.326 106.3498 113.0981 109.4648 109.3347 109.1963 109.1775 106.3453 109.7945 103.7466 101.805 117.7109 111.2147 111.0932 112.8733 109.2161 109.1666 109.5218 109.5567 106.2916 109.5703 104.3146 105.2934 112.4872 113.3313 111.182 111.4556 111.0171 111.016 107.7733 107.7707 107.6386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 4 4 4 16 16 16 5 5 5 17 17 17 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 8 16 1 8 16 1 8 16 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 177.7265 54.3806 -61.8346 -61.2934 175.3608 59.1456 56.1754 -67.1705 176.6144 -179.7679 58.2357 -57.8896 58.5012 -63.4952 -179.6204 -58.1626 179.8409 63.7157 -68.2464 50.0684 179.8564 55.9893 174.3041 -55.9079 169.8324 -71.8528 57.9352 -179.5918 -57.5101 58.3174 -57.4451 64.6365 -179.5359 58.4417 -179.4766 -63.6491 -173.5635 -58.0223 69.1659 64.9501 -179.5087 -52.3206 -64.8943 50.6469 177.835 -179.7116 -59.5559 60.1366 58.3787 178.5345 -61.7731 -57.8403 62.3155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.8828999999999 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-0.07153 -0.09182 0.06334 0.00995 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|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 1.21296 0.77100 1.36508 0.98439 1.31460 0.54201 0.21445 0.49566 0.03501 0.02277 0.02918 1.21258 0.76828 1.36917 0.98669 1.31072 0.54628 0.21098 0.49930 0.02933 0.02214 0.02400 1.17424 0.81421 0.72445 0.60907 0.86480 0.93147 0.88410 0.04422 0.19014 0.12150 1.17427 0.81418 0.72392 0.61228 0.84068 0.93747 0.89611 -0.00579 0.24761 0.13410 1.17427 0.81421 0.72597 0.60327 0.86617 0.92171 0.88576 0.03750 0.19066 0.13369 1.17449 0.81399 0.72234 0.77359 0.93918 0.72217 0.89737 0.15325 0.07528 0.21783 1.17426 0.81426 0.72603 0.59032 0.86542 0.92385 0.88696 0.04417 0.19927 0.14435 1.17439 0.81412 0.72689 0.80232 0.97972 0.73290 0.91121 0.31416 0.07314 0.18057 1.17422 0.81433 0.72670 0.66974 0.88698 0.92221 0.91431 0.15308 0.22808 0.21064 0.52118 0.26693 0.51735 0.25926 0.51563 0.23765 0.51383 0.24201 0.51863 0.28275 0.51862 0.28747 0.51440 0.15606 0.51929 0.27914 0.51917 0.27833 0.51181 0.17406 0.51210 0.17686 0.51607 0.26494 0.51554 0.27240 0.51553 0.27213 0.8993 0.0650 -0.1387 0.9122 -78.4040 -82.5032 -74.5366 0.0757 0.0978 0.1144 0.0773 -4.0220 3.9447 0.0757 0.0978 0.1144 107.4773 -2.8028 -8.4521 54.0863 -4.5060 0.5060 33.3632 -0.8218 -5.1334 0.6866 -2949.7433 -1099.5659 -241.5426 26.1733 26.2505 23.9073 -11.0806 21.3014 19.7217 -715.8966 -513.3804 -228.3437 6.2308 9.1594 6.3232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.8828999999999 AuxInfo=1/0/N:9,7,5,3,4,8,6,2,1/rA:23BrBrCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.778567 0.000000 3.507958 4.047295 0.000000 2.971319 3.449355 1.543099 0.000000 4.831739 5.156561 1.545993 2.559803 0.000000 2.077076 2.933584 2.618869 1.534740 3.969420 0.000000 5.796078 6.154160 2.579273 3.947570 1.545333 5.195946 0.000000 2.854122 2.046602 3.154492 2.618889 4.622655 1.525186 5.592567 0.000000 7.160455 7.390535 3.957859 5.133908 2.574188 6.518514 1.543908 7.019719 0.000000 3.995761 3.500845 1.108820 2.186781 2.172484 2.899650 2.802450 2.870166 4.237074 0.000000 3.014431 4.723684 1.107823 2.179734 2.181058 2.853557 2.810650 3.391809 4.251409 1.783024 0.000000 3.048122 4.432018 2.182508 1.106496 2.762046 2.152703 4.215530 3.528593 5.220213 3.100143 2.562790 0.000000 3.944598 3.031529 2.176642 1.110557 2.812256 2.132368 4.247752 2.931985 5.271906 2.508723 3.092665 1.774684 0.000000 5.492800 4.925151 2.183291 2.788872 1.110275 4.250961 2.179234 4.839596 2.796493 2.525548 3.097361 3.068358 2.583049 0.000000 4.833616 5.858877 2.181499 2.784019 1.110129 4.223894 2.178881 5.170213 2.803992 3.090340 2.535267 2.524945 3.150969 1.777313 0.000000 2.542730 3.145090 3.561373 2.189557 4.748772 1.102092 6.097232 2.179601 7.322902 3.894208 3.860738 2.476970 2.464167 4.890901 4.868434 0.000000 6.090290 5.806646 2.802485 4.237554 2.178667 5.335184 1.109167 5.427867 2.181372 2.568233 3.127286 4.753430 4.428809 2.536392 3.093316 6.291225 0.000000 5.513137 6.622678 2.808018 4.238358 2.177975 5.320545 1.109099 5.733536 2.181774 3.133634 2.583552 4.424249 4.783727 3.093108 2.528535 6.279086 1.774977 0.000000 2.979910 2.550799 4.179342 3.564235 5.677109 2.194099 6.623377 1.098368 8.075232 3.919479 4.262860 4.340101 3.899825 5.927293 6.165133 2.499678 6.451501 6.680400 0.000000 3.108259 2.565299 2.841895 2.887482 4.324333 2.204419 5.025962 1.098348 6.517614 2.317991 2.940018 3.864390 3.321423 4.663233 5.005589 3.114734 4.737906 5.086119 1.812345 0.000000 7.909462 8.168363 4.776295 6.075905 3.537238 7.386262 2.203178 7.767939 1.105377 4.926883 4.937836 6.215228 6.259346 3.814814 3.817680 8.253323 2.529958 2.527072 8.801114 7.151230 0.000000 7.200007 7.929878 4.282426 5.288948 2.839433 6.715775 2.198438 7.427620 1.106427 4.804003 4.477972 5.140221 5.498233 3.154146 2.616009 7.441549 3.108174 2.549756 8.461646 7.020974 1.786811 0.000000 7.655794 7.260690 4.281190 5.292434 2.843936 6.730716 2.198398 7.194852 1.106392 4.454837 4.815372 5.432825 5.195514 2.612910 3.173426 7.455959 2.545684 3.108297 8.282832 6.772282 1.786754 1.786097 0.000000 0.5357308 0.3989786 0.2389034 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= 119 119 119 119 119 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3240 NPrTT= 15079 LenC2= 3137 LenP2D= 10823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 120 RedAO= T EigKep= 2.54D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -301.273580404440 -301.336573302743 -0.062992898303 -301.500825940229 -0.164252637486 -301.502229775676 -0.001403835447 -301.505278002612 -0.003048226936 -301.505309694898 -0.000031692286 -301.505312711357 -0.000003016459 -301.505312882322 -0.000000170964 -301.505312892586 -0.000000010265 -301.505312894885 -0.000000002299 -301.505312894917 -0.000000000032 -301.505312894922 -0.000000000005 -301.505312895 12 2.825639325758e+02 -1.507407484795e+03 5.137294835715e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27400003. IVT= 63236 IEndB= 63236 NGot= 939524096 MDV= 913103431 LenX= 913103431 LenY= 913088590 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.53802710e-01 2.55896138e-02 -5.45544939e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004919938 -0.020979097 0.011018476 -0.000458721 0.022544056 -0.008140705 -0.000934955 0.002585134 -0.007493965 0.004054053 -0.007729931 0.002254609 -0.003293235 -0.002323575 0.007782233 0.010770415 0.021808592 -0.014534023 0.000964763 0.000870387 -0.004956114 -0.010497357 -0.018854983 0.013384281 0.005835659 0.000569903 0.002703334 -0.001895376 0.005787882 0.006138921 -0.001318969 -0.006693682 0.003425375 -0.000415049 -0.004808771 -0.003804231 -0.003353639 0.007595469 -0.001761360 0.000512778 0.006829597 -0.004145289 0.001908910 -0.004953616 -0.006108372 -0.004707434 0.000311269 -0.002133014 -0.002709203 0.004521133 0.006183641 -0.001833909 -0.006535736 0.004264793 -0.004183988 -0.001636684 0.000448006 0.005527661 -0.000928939 0.001267303 0.007423991 0.000319264 0.003333673 0.002263611 -0.004410490 -0.005346073 0.001259932 0.006112819 -0.003781500 0.022544056 0.007276701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -301.513443577394 -301.513465992747 -0.000022415353 -301.513466004448 -0.000000011702 -301.513466012538 -0.000000008090 -301.513466014281 -0.000000001743 -301.513466014445 -0.000000000163 -301.513466014451 -0.000000000006 -301.513466014 7 2.820918084214e+02 -1.492719857757e+03 5.066453807139e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27398291. IVT= 63236 IEndB= 63236 NGot= 939524096 MDV= 913103431 LenX= 913103431 LenY= 913088590 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= 7260 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 O O O O O O O O O O O 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 -9.981504 -9.969718 -9.915651 -9.899004 -9.893836 -9.892227 -9.882036 -0.790752 -0.743717 -0.727337 -0.693790 -0.661854 -0.622733 -0.569689 -0.521137 -0.516381 -0.448606 -0.436709 -0.409314 -0.401068 -0.380874 -0.376932 -0.357198 -0.351141 -0.339861 -0.320740 -0.308691 -0.295753 -0.290043 -0.282339 -0.280073 -0.257417 -0.252348 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1.086790 1.178487 1.036342 1.068965 1.082671 1.052724 1.217975 1.310811 1.059289 0.716147 0.737914 0.769163 0.757886 1.289960 1.321198 0.356577 0.365015 0.305899 0.374850 0.435750 0.288065 0.957857 0.893169 1.194481 0.887941 0.976470 1.038907 1.247788 0.989119 1.042420 0.837860 1.251690 0.973353 1.015215 1.193739 1.175839 1.318900 1.211645 1.322524 1.597265 1.514847 1.163586 1.212141 1.570088 1.332223 1.252320 1.162080 1.296281 1.840926 1.370983 1.371043 1.842204 1.635760 1.589513 1.530791 1.731614 1.907536 1.711190 1.520450 1.542212 1.336618 2.001032 1.182488 2.107126 1.314507 1.577856 2.071844 1.635899 2.276670 3.102159 2.993450 3.073482 3.097894 3.010012 2.713850 3.092093 2.832876 2.610083 2.570084 2.577375 2.620501 2.562872 2.728461 2.559635 2.657601 2.603559 2.688245 2.644318 2.759426 2.906040 3.277009 57.409871 57.411866 57.391268 57.399792 57.391121 57.379591 57.371481 2.820918084214D+02 PT643.500S 2017-07-17T19:32:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 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-0.09321 -0.18440 0.06114 0.39063 -0.60306 0.60845 -0.97494 -1.38344 0.02576 0.43374 0.06250 -0.64324 -0.38002 -0.54372 -0.72435 -0.13303 -0.47871 -0.00284 -0.21369 0.20161 -0.17839 0.08035 -0.05274 0.35162 0.20706 -0.04764 0.18687 0.27914 0.03462 0.51630 0.23187 -0.01189 0.00448 -0.13671 0.20111 -0.38601 0.77430 -0.47689 -0.24601 0.24421 -0.22781 0.25464 -0.35556 -0.74058 0.75860 -0.90887 0.48747 0.26848 0.46833 -0.41925 -0.77248 -1.20251 -1.43926 -0.46096 -0.76997 0.47238 -0.02956 0.07045 -0.08867 0.09029 0.38763 -0.26899 0.10639 -0.03378 0.00753 -0.03347 0.05246 -0.04908 -0.08496 -0.09578 0.05571 0.00623 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|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 1.21532 0.76740 1.35523 0.98320 1.30783 0.55595 0.24888 0.51309 0.03607 0.02160 0.03031 1.21472 0.76794 1.36289 0.96345 1.32354 0.55857 0.22333 0.53291 0.03110 0.02104 0.02609 1.17428 0.81424 0.72323 0.62474 0.85654 0.92718 0.87751 0.04584 0.18391 0.12472 1.17429 0.81420 0.72486 0.62195 0.83793 0.93080 0.89465 0.00001 0.22013 0.13649 1.17431 0.81424 0.72451 0.61851 0.85571 0.91629 0.87894 0.03734 0.18789 0.13590 1.17462 0.81396 0.73220 0.75792 0.93673 0.67493 0.89348 0.13968 0.12269 0.18098 1.17431 0.81428 0.72430 0.60937 0.85375 0.91779 0.87879 0.04535 0.19439 0.14570 1.17451 0.81409 0.73323 0.80351 0.97640 0.69033 0.90920 0.28457 0.10529 0.17151 1.17426 0.81436 0.72495 0.68489 0.87620 0.91602 0.90758 0.15385 0.22962 0.21199 0.51463 0.27816 0.51161 0.27194 0.51109 0.24682 0.50687 0.25626 0.51310 0.29636 0.51323 0.29617 0.51137 0.17038 0.51388 0.28987 0.51389 0.28787 0.50849 0.18169 0.50914 0.18243 0.51117 0.27129 0.51080 0.27883 0.51084 0.27860 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 Br Br C C C C C C C H H H H H H H H H H H H H H -0.034880 -0.025589 -0.352191 -0.355312 -0.343650 -0.427168 -0.358045 -0.662650 -0.693727 0.207217 0.216449 0.242091 0.236869 0.190544 0.190594 0.318245 0.196246 0.198248 0.309813 0.308432 0.217535 0.210371 0.210560 0.00000 4.36014697e-01 2.65948305e-02 -1.32161064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1082 0.0676 -0.3359 1.1600 -78.5577 -84.0975 -74.6726 0.4478 0.3474 -0.2257 0.5516 -4.9882 4.4366 0.4478 0.3474 -0.2257 119.4520 -2.1336 -13.8236 59.9158 -5.6910 -1.9543 35.8036 -1.6851 -7.1718 1.5889 -3093.2186 -1154.1415 -248.1493 40.1342 42.8681 26.6132 -24.8174 38.7345 3.8519 -761.4570 -541.9921 -240.0062 -2.2596 14.6214 9.7563 0 -301.513466 9.196E-9 1.792E-5 0.4100972,-3.708635,3.2985377,0.3329529,0.2582653,-0.1678394 C01 [X(C7H14Br2)] 0.4360147 0.0265948 -0.1321611 @ 0.000003577 0.000030939 0.000021513 0.000010387 -0.000015412 -0.000019251 -0.000013111 -0.000000588 0.000008426 0.000038907 0.000003451 -0.000020671 -0.000004086 -0.000017338 0.000002080 0.000006468 -0.000072011 -0.000022235 0.000007340 0.000003338 -0.000003837 -0.000036045 0.000072690 0.000018337 0.000014013 -0.000001830 0.000004472 -0.000007552 0.000015202 0.000001843 -0.000005670 -0.000005892 0.000013812 -0.000014293 -0.000020909 0.000015264 -0.000021308 0.000008520 0.000002945 -0.000000265 -0.000001367 -0.000015038 0.000004265 -0.000017645 0.000003081 0.000003940 0.000011850 -0.000015195 -0.000007040 0.000018082 -0.000003390 -0.000006861 0.000001538 0.000018585 0.000004562 -0.000000656 -0.000004949 0.000017168 0.000007510 0.000001508 0.000006772 -0.000001242 0.000005243 -0.000002701 -0.000015515 -0.000001589 0.000001532 -0.000002714 -0.000010953 243.8828999999999 AuxInfo=1/0/N:9,7,5,3,4,8,6,2,1/rA:23BrBrCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000142607 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 243.8828999999999 0 1 AuxInfo=1/0/N:9,7,5,3,4,8,6,2,1/rA:23BrBrCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27280.inp" -scrdir="/scratch/" chk=000142607-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 000142607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 0 0 0 0 0 0 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 (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| 0.000262 0.000079 0.094930 0.034944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.066953e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 402.4691907816 120 262 120 35 35 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 23 23 23 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 0 243.8828999999999 AuxInfo=1/0/N:9,7,5,3,4,8,6,2,1/rA:23BrBrCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.778567 0.000000 3.507958 4.047295 0.000000 2.971319 3.449355 1.543099 0.000000 4.831739 5.156562 1.545994 2.559803 0.000000 2.077076 2.933584 2.618869 1.534740 3.969421 0.000000 5.796077 6.154161 2.579273 3.947570 1.545333 5.195946 0.000000 2.854122 2.046602 3.154492 2.618889 4.622656 1.525187 5.592567 0.000000 7.160455 7.390535 3.957858 5.133907 2.574188 6.518514 1.543908 7.019719 0.000000 3.995761 3.500846 1.108820 2.186781 2.172484 2.899651 2.802450 2.870166 4.237074 0.000000 3.014430 4.723684 1.107824 2.179733 2.181058 2.853558 2.810650 3.391810 4.251409 1.783025 0.000000 3.048121 4.432019 2.182508 1.106497 2.762046 2.152703 4.215530 3.528594 5.220212 3.100143 2.562789 0.000000 3.944598 3.031530 2.176642 1.110557 2.812256 2.132368 4.247753 2.931985 5.271905 2.508724 3.092665 1.774684 0.000000 5.492800 4.925151 2.183291 2.788872 1.110276 4.250962 2.179234 4.839596 2.796493 2.525549 3.097362 3.068358 2.583049 0.000000 4.833616 5.858877 2.181499 2.784019 1.110129 4.223894 2.178880 5.170214 2.803991 3.090341 2.535267 2.524945 3.150969 1.777313 0.000000 2.542731 3.145090 3.561373 2.189558 4.748773 1.102092 6.097232 2.179601 7.322902 3.894209 3.860738 2.476971 2.464167 4.890902 4.868435 0.000000 6.090290 5.806647 2.802486 4.237554 2.178667 5.335185 1.109166 5.427867 2.181372 2.568233 3.127287 4.753430 4.428809 2.536392 3.093315 6.291225 0.000000 5.513137 6.622679 2.808019 4.238358 2.177975 5.320546 1.109099 5.733537 2.181773 3.133635 2.583553 4.424249 4.783727 3.093109 2.528535 6.279087 1.774977 0.000000 2.979910 2.550799 4.179341 3.564235 5.677109 2.194099 6.623377 1.098368 8.075232 3.919480 4.262860 4.340101 3.899826 5.927293 6.165133 2.499678 6.451502 6.680400 0.000000 3.108259 2.565300 2.841895 2.887482 4.324333 2.204420 5.025962 1.098348 6.517614 2.317991 2.940018 3.864390 3.321424 4.663234 5.005589 3.114734 4.737907 5.086120 1.812345 0.000000 7.909462 8.168364 4.776295 6.075904 3.537238 7.386262 2.203178 7.767939 1.105377 4.926882 4.937836 6.215228 6.259346 3.814814 3.817680 8.253323 2.529957 2.527072 8.801114 7.151230 0.000000 7.200007 7.929878 4.282426 5.288948 2.839433 6.715776 2.198438 7.427620 1.106427 4.804003 4.477973 5.140221 5.498233 3.154146 2.616009 7.441550 3.108173 2.549756 8.461646 7.020975 1.786811 0.000000 7.655793 7.260691 4.281190 5.292434 2.843936 6.730716 2.198398 7.194853 1.106392 4.454837 4.815372 5.432825 5.195514 2.612910 3.173426 7.455959 2.545683 3.108297 8.282832 6.772282 1.786753 1.786097 0.000000 C7H14Br2 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 0 243.8828999999999 AuxInfo=1/0/N:9,7,5,3,4,8,6,2,1/rA:23BrBrCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5357309 0.3989785 0.2389034 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= 3240 NPrTT= 15079 LenC2= 3137 LenP2D= 10823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 120 RedAO= T EigKep= 2.54D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -301.304965094229 -301.359233409518 -0.054268315288 -301.507621814870 -0.148388405352 -301.509446485865 -0.001824670995 -301.513474653200 -0.004028167335 -301.513507501492 -0.000032848292 -301.513512082562 -0.000004581070 -301.513512304937 -0.000000222376 -301.513512353325 -0.000000048387 -301.513512357091 -0.000000003766 -301.513512357146 -0.000000000055 -301.513512357158 -0.000000000011 -301.513512357 12 2.820916976608e+02 -1.492719804185e+03 5.066454033858e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27398491. IVT= 63436 IEndB= 63436 NGot= 939524096 MDV= 913103231 LenX= 913103231 LenY= 913088390 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523742 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27393516. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 4.13D-15 1.39D-09 XBig12= 2.33D+02 7.08D+00. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.13D-15 1.39D-09 XBig12= 3.62D+01 1.08D+00. 69 vectors produced by pass 2 Test12= 4.13D-15 1.39D-09 XBig12= 1.82D-01 6.44D-02. 68 vectors produced by pass 3 Test12= 4.13D-15 1.39D-09 XBig12= 4.16D-05 7.80D-04. 29 vectors produced by pass 4 Test12= 4.13D-15 1.39D-09 XBig12= 1.48D-09 3.65D-06. 3 vectors produced by pass 5 Test12= 4.13D-15 1.39D-09 XBig12= 2.93D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 309 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.731 3.119 144.099 1.446 -8.912 78.574 128.920 11.407 267.222 1.687 -28.926 128.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT679.300S 2017-07-17T19:35:25.000+02:00 -9.98151 -9.96972 -9.91565 -9.89900 -9.89383 -9.89223 -9.88204 -0.79075 -0.74372 -0.72734 -0.69379 -0.66185 -0.62273 -0.56969 -0.52114 -0.51638 -0.44861 -0.43670 -0.40931 -0.40107 -0.38087 -0.37693 -0.35720 -0.35114 -0.33986 -0.32074 -0.30869 -0.29575 -0.29004 -0.28234 -0.28007 -0.25742 -0.25234 -0.25029 -0.24878 -0.09218 -0.04157 0.01565 0.02613 0.04372 0.04767 0.05457 0.05755 0.08456 0.09920 0.10141 0.11186 0.11802 0.14027 0.14741 0.15101 0.15358 0.16027 0.16808 0.17489 0.18087 0.18738 0.19124 0.20588 0.21590 0.22952 0.23811 0.24199 0.25706 0.27383 0.28141 0.30213 0.30831 0.30990 0.31295 0.34162 0.35787 0.36047 0.36845 0.38307 0.39729 0.40787 0.41515 0.43345 0.44295 0.44460 0.46295 0.46956 0.48451 0.48614 0.50692 0.52082 0.52313 0.54600 0.69664 0.75095 0.85272 0.89491 0.93393 0.95561 0.99119 1.00123 1.00815 1.01056 1.07520 1.08092 1.09570 1.10767 1.14146 1.14444 1.17155 1.18602 1.21028 1.23197 1.30530 1.45741 5.70285 7.11900 22.43445 22.52082 22.57604 22.59768 22.63301 22.66100 22.67725 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 Br Br C C C C C C C H H H H H H H H H H H H H H -0.034903 -0.025521 -0.352305 -0.355123 -0.343634 -0.427127 -0.358068 -0.662890 -0.693669 0.207244 0.216459 0.242044 0.236820 0.190545 0.190597 0.318246 0.196255 0.198256 0.309852 0.308500 0.217518 0.210359 0.210544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Br C C C C C C C -0.034903 -0.025521 0.071398 0.123740 0.037508 -0.108880 0.036443 -0.044538 -0.055247 0.00000 4.34767029e-01 -7.12757999e-02 1.18767297e-01 1.04731389e+02 3.11918962e+00 1.44098920e+02 1.44608416e+00 -8.91224484e+00 7.85736837e+01 -11.0988 -0.0001 0.0001 0.0002 2.9193 10.9323 25.1692 36.6472 73.3699 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9752 36.5740 73.3690 92.3547 118.0252 131.0141 153.5261 173.8102 213.0971 225.6890 287.9025 353.0327 392.1374 505.2787 554.4680 602.9895 726.1485 750.8757 831.0072 843.5025 897.5294 912.8549 959.2835 1012.1502 1041.2662 1075.3131 1087.4540 1099.6788 1136.0427 1163.0550 1169.7597 1207.8602 1235.6638 1248.4857 1268.2497 1290.6634 1296.9454 1307.8194 1342.6157 1352.3772 1371.2804 1388.2353 1441.8613 1450.7473 1464.2764 1468.9654 1476.6996 1479.2343 1487.1363 2953.1125 2965.9313 2970.0133 2972.5980 2976.3654 2993.9233 3017.4034 3031.4418 3050.9218 3069.0133 3072.9158 3079.9890 3083.1331 3170.0912 4.6989 1.7494 4.0326 3.2786 3.3034 2.0222 3.6400 18.8068 2.9019 1.1237 2.6501 3.2474 2.8655 4.2209 3.3107 3.7041 1.0720 1.1629 1.2976 2.3721 1.7341 1.7620 1.3048 2.3597 2.7016 2.0306 1.3648 1.7319 1.5208 2.1206 1.3796 1.4634 1.1660 1.2961 1.2226 1.0613 1.1110 1.3969 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