Gaussian 09 GINC-KIMIK2030 CBGUSER 000036701 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 393.8170999999999 0 1 AuxInfo=1/0/N:10,12,13,8,14,15,11,9,2,3,1,7,6,5,4/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.2,15.1/rA:25BrBrBrO1NNN2CC3CC3CCC3C3HHHHHHHHHH/rB:;;;;;s5;s5;s4s6s8;s8;s1s5;s6;s6;s2s11;s3s7s14;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24266.inp" -scrdir="/scratch/" chk=000036701.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 000036701 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 79 79 79 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 14.0030740 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 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 5 6 6 6 7 8 8 8 10 10 10 11 12 12 12 13 13 13 14 11 14 15 9 7 8 11 9 12 13 15 9 10 16 17 18 19 14 20 21 22 23 24 25 15 1.8919 1.8718 1.8839 1.2361 1.3302 1.4732 1.3468 1.399 1.4604 1.4583 1.3356 1.5346 1.533 1.0932 1.0953 1.0961 1.095 1.3734 1.0941 1.0934 1.0909 1.094 1.0927 1.0941 1.4077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 7 8 9 9 12 5 5 5 5 9 9 10 4 4 6 8 8 8 17 17 18 1 1 5 6 6 6 20 20 21 6 6 6 23 23 24 2 2 11 3 3 7 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 11 11 12 13 13 15 9 10 16 10 16 16 6 8 8 17 18 19 18 19 19 5 14 14 20 21 22 21 22 22 23 24 25 24 25 25 11 15 15 7 14 14 117.9803 115.8836 126.1361 125.7171 119.2531 114.944 102.0414 112.3257 109.4837 107.6157 111.7624 108.7323 106.6737 122.6754 119.5659 117.755 110.5855 111.4245 111.5084 107.6252 108.0374 107.4895 127.4464 127.6671 104.8865 109.7164 108.3323 111.5405 109.6319 108.0279 109.579 108.7762 112.1479 108.6844 108.7845 109.5966 108.826 128.5918 126.9256 104.4825 121.8699 125.4241 112.706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 7 7 7 11 11 11 7 7 8 8 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 5 5 5 5 10 10 16 16 5 5 5 9 9 9 16 16 16 1 1 5 5 2 2 11 11 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 15 15 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 9 10 16 9 10 16 1 14 1 14 4 8 4 8 20 21 22 20 21 22 23 24 25 23 24 25 3 14 4 6 4 6 4 6 17 18 19 17 18 19 17 18 19 2 15 2 15 3 7 3 7 179.9633 0.0216 30.6706 -94.1102 150.3168 -149.3944 85.8249 -29.7481 -179.913 -0.0333 0.1507 -179.9695 -179.9958 -0.7033 -3.5443 175.7482 -149.6686 90.6797 -30.0055 33.7457 -85.906 153.4088 121.1765 0.8067 -119.5536 -62.0005 177.6297 57.2694 179.9018 -0.001 -90.6961 89.9885 32.8202 -146.4951 150.3103 -29.005 179.6084 59.9502 -60.1581 54.5012 -65.157 174.7347 -64.2193 176.1224 56.0141 -0.1009 179.9079 -179.9803 0.0286 0.0919 179.9907 -179.9168 -0.018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 5778 NPrTT= 28030 LenC2= 5578 LenP2D= 18879. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 1.66D-03 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00236 0.00356 0.00657 0.00908 0.01378 0.01674 0.02113 0.02192 0.02303 0.03286 0.03980 0.04367 0.04390 0.04612 0.05281 0.05625 0.05764 0.06449 0.07297 0.07470 0.07671 0.08074 0.15345 0.15525 0.15947 0.15990 0.16002 0.16040 0.16125 0.16358 0.16443 0.17796 0.18299 0.18970 0.19296 0.19968 0.21771 0.23574 0.24606 0.24639 0.24987 0.25013 0.25226 0.25826 0.28698 0.29140 0.29936 0.33891 0.34105 0.34215 0.34219 0.34284 0.34382 0.34400 0.34501 0.34611 0.34690 0.36613 0.37006 0.38812 0.42417 0.43280 0.45410 0.49556 0.52256 0.58073 0.63960 0.86865 RFO step: Lambda=-1.12817731D-07. 1 2 3 0.00168514 0.00000139 0.00000000 0.00000100 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.62257 3.61100 3.62151 2.39522 2.64007 2.80408 2.61584 2.62076 2.78198 2.78883 2.57422 2.94925 2.90670 2.09204 2.08212 2.08098 2.08667 2.65937 2.09362 2.08686 2.08123 2.09144 2.07834 2.09024 2.69300 2.08510 1.94148 2.25396 2.18750 2.06755 2.02041 1.82320 1.93095 1.93363 1.84805 1.93330 1.90259 1.91318 2.14023 2.09057 2.05152 1.91552 1.92066 1.92459 1.87904 1.90729 1.91616 2.15975 2.24636 1.87707 1.95041 1.89853 1.95116 1.89114 1.89448 1.87576 1.92543 1.89250 1.92757 1.90771 1.90088 1.90962 2.21652 2.24351 1.82314 2.10126 2.22206 1.95986 3.07828 0.00778 0.67326 -1.47783 2.73229 -2.55379 1.57829 -0.49477 3.13717 -0.00772 0.07539 -3.06950 3.13339 -0.05281 0.13113 -3.05507 -1.57240 2.62362 0.55501 1.43321 -0.65397 -2.72257 2.02346 -0.06515 -2.15737 -0.99199 -3.08061 1.11036 3.13257 -0.00495 -2.13173 1.05315 0.01956 -3.07874 2.12607 -0.97224 -3.11329 1.10511 -1.01127 1.02015 -1.04464 3.12217 -1.08006 3.13834 1.02196 0.00595 -3.14081 -3.13213 0.00430 -0.00037 3.13681 -3.13669 0.00049 0.00000 0.00000 -0.00001 0.00001 -0.00009 0.00007 0.00006 0.00004 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00006 0.00000 0.00000 0.00005 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00006 -0.00006 0.00011 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00004 -0.00001 0.00000 -0.00006 -0.00004 0.00001 0.00006 -0.00001 0.00004 0.00002 0.00009 0.00004 -0.00004 0.00000 0.00000 0.00002 0.00004 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00004 -0.00016 0.00002 0.00015 0.00012 0.00008 -0.00014 0.00001 0.00005 -0.00002 -0.00011 -0.00002 0.00016 -0.00005 -0.00002 -0.00004 0.00007 -0.00006 0.00006 -0.00004 -0.00001 0.00005 -0.00002 0.00005 -0.00004 -0.00001 0.00008 -0.00003 0.00004 -0.00004 0.00001 -0.00007 -0.00002 0.00006 0.00004 0.00003 -0.00004 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00020 0.00116 0.00117 0.00131 0.00147 0.00148 0.00162 -0.00006 0.00031 -0.00034 0.00003 0.00053 0.00068 0.00008 0.00023 -0.00073 -0.00071 -0.00063 -0.00027 -0.00026 -0.00017 0.00052 0.00046 0.00048 0.00009 0.00003 0.00004 0.00008 0.00002 -0.00071 -0.00085 -0.00071 -0.00086 -0.00069 -0.00084 -0.00041 -0.00041 -0.00040 -0.00044 -0.00044 -0.00044 -0.00059 -0.00059 -0.00059 0.00024 0.00012 -0.00016 -0.00028 -0.00003 0.00004 0.00010 0.00016 -0.00006 -0.00001 -0.00005 0.00000 -0.00017 0.00009 0.00003 -0.00012 -0.00006 -0.00003 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00006 -0.00007 0.00004 0.00007 -0.00011 -0.00007 0.00023 0.00003 0.00003 -0.00009 0.00009 -0.00007 0.00000 0.00005 0.00000 -0.00002 0.00001 0.00006 -0.00011 -0.00005 0.00004 0.00008 -0.00001 -0.00002 0.00009 -0.00006 0.00004 0.00003 -0.00008 -0.00002 0.00002 0.00002 -0.00008 -0.00007 0.00005 0.00013 0.00006 -0.00009 -0.00006 0.00001 0.00005 -0.00002 0.00007 -0.00005 0.00045 -0.00001 0.00090 0.00104 0.00097 0.00145 0.00159 0.00152 -0.00037 0.00015 -0.00088 -0.00036 0.00086 0.00072 0.00044 0.00029 0.00157 0.00155 0.00156 0.00196 0.00195 0.00195 0.00103 0.00096 0.00109 0.00067 0.00060 0.00073 0.00011 -0.00014 -0.00014 0.00000 -0.00028 -0.00015 -0.00027 -0.00013 -0.00071 -0.00072 -0.00061 -0.00064 -0.00065 -0.00053 -0.00062 -0.00063 -0.00052 0.00042 0.00033 -0.00013 -0.00022 -0.00013 0.00014 -0.00004 0.00023 -0.00001 0.00003 -0.00005 0.00000 -0.00023 0.00005 0.00003 -0.00007 -0.00008 0.00001 0.00005 0.00006 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00023 0.00006 0.00022 0.00000 0.00001 0.00009 0.00005 0.00008 -0.00012 -0.00002 -0.00009 0.00016 0.00000 -0.00002 -0.00006 0.00008 0.00001 -0.00005 -0.00008 0.00003 0.00013 -0.00002 0.00003 0.00005 -0.00007 0.00012 0.00001 -0.00005 -0.00006 0.00003 -0.00005 -0.00010 -0.00001 0.00009 0.00016 0.00002 -0.00015 -0.00006 0.00002 0.00004 -0.00002 0.00009 -0.00007 0.00051 -0.00021 0.00207 0.00221 0.00228 0.00292 0.00306 0.00314 -0.00043 0.00046 -0.00122 -0.00032 0.00139 0.00140 0.00051 0.00052 0.00084 0.00084 0.00093 0.00169 0.00169 0.00178 0.00155 0.00142 0.00156 0.00076 0.00063 0.00077 0.00019 -0.00012 -0.00084 -0.00085 -0.00100 -0.00101 -0.00096 -0.00097 -0.00112 -0.00113 -0.00101 -0.00108 -0.00109 -0.00097 -0.00121 -0.00122 -0.00110 0.00066 0.00045 -0.00029 -0.00050 -0.00016 0.00018 0.00006 0.00040 3.62256 3.61103 3.62146 2.39522 2.63984 2.80414 2.61588 2.62070 2.78190 2.78884 2.57427 2.94931 2.90672 2.09201 2.08211 2.08098 2.08668 2.65938 2.09365 2.08687 2.08122 2.09143 2.07834 2.09026 2.69297 2.08488 1.94153 2.25418 2.18750 2.06756 2.02049 1.82325 1.93103 1.93351 1.84803 1.93320 1.90275 1.91318 2.14022 2.09051 2.05160 1.91552 1.92061 1.92450 1.87907 1.90741 1.91613 2.15978 2.24641 1.87700 1.95053 1.89854 1.95111 1.89108 1.89451 1.87571 1.92533 1.89248 1.92766 1.90787 1.90090 1.90947 2.21646 2.24353 1.82318 2.10124 2.22215 1.95979 3.07880 0.00757 0.67533 -1.47563 2.73457 -2.55087 1.58136 -0.49162 3.13674 -0.00726 0.07417 -3.06982 3.13478 -0.05141 0.13165 -3.05455 -1.57156 2.62445 0.55594 1.43490 -0.65228 -2.72079 2.02501 -0.06373 -2.15581 -0.99124 -3.07998 1.11113 3.13276 -0.00508 -2.13257 1.05230 0.01856 -3.07975 2.12511 -0.97321 -3.11441 1.10398 -1.01228 1.01907 -1.04572 3.12120 -1.08127 3.13712 1.02086 0.00661 -3.14035 -3.13242 0.00380 -0.00053 3.13699 -3.13664 0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000024 0.008017 0.001685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.081820e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 5 6 6 6 7 8 8 8 10 10 10 11 12 12 12 13 13 13 14 11 14 15 9 7 8 11 9 12 13 15 9 10 16 17 18 19 14 20 21 22 23 24 25 15 1.917 1.9109 1.9164 1.2675 1.3971 1.4839 1.3842 1.3868 1.4722 1.4758 1.3622 1.5607 1.5382 1.1071 1.1018 1.1012 1.1042 1.4073 1.1079 1.1043 1.1013 1.1067 1.0998 1.1061 1.4251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 7 8 9 9 12 5 5 5 5 9 9 10 4 4 6 8 8 8 17 17 18 1 1 5 6 6 6 20 20 21 6 6 6 23 23 24 2 2 11 3 3 7 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 11 11 12 13 13 15 9 10 16 10 16 16 6 8 8 17 18 19 18 19 19 5 14 14 20 21 22 21 22 22 23 24 25 24 25 25 11 15 15 7 14 14 119.4677 111.2383 129.1424 125.3343 118.4619 115.7608 104.4617 110.6354 110.7888 105.8855 110.7697 109.0105 109.6171 122.6264 119.7811 117.5434 109.751 110.0455 110.2708 107.6609 109.2795 109.7876 123.7446 128.7071 107.548 111.7502 108.7779 111.7933 108.3541 108.5456 107.4734 110.3191 108.4321 110.4414 109.3039 108.9127 109.413 126.9972 128.5436 104.4584 120.3934 127.3145 112.2916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 11 7 7 7 11 11 11 7 7 8 8 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 5 5 5 5 10 10 16 16 5 5 5 9 9 9 16 16 16 1 1 5 5 2 2 11 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 15 15 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 9 10 16 9 10 16 1 14 1 14 4 8 4 8 20 21 22 20 21 22 23 24 25 23 24 25 3 14 4 6 4 6 4 6 17 18 19 17 18 19 17 18 19 2 15 2 15 3 7 3 176.3727 0.4456 38.5752 -84.6737 156.5487 -146.3215 90.4296 -28.348 179.7465 -0.4424 4.3197 -175.8693 179.5301 -3.0259 7.5133 -175.0426 -90.0917 150.3221 31.8 82.1166 -37.4695 -155.9917 115.9359 -3.733 -123.6082 -56.837 -176.5059 63.619 179.4833 -0.2838 -122.139 60.3412 1.1209 -176.3989 121.8147 -55.7051 -178.3784 63.318 -57.9415 58.4502 -59.8533 178.8871 -61.8828 179.8136 58.554 0.3409 -179.955 -179.4577 0.2464 -0.0215 179.7259 -179.7194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.8170999999999 AuxInfo=1/0/N:10,12,13,8,14,15,11,9,2,3,1,7,6,5,4/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.2,15.1/rA:25BrBrBrO1NNN2CC3CC3CCC3C3HHHHHHHHHH/rB:;;;;;s5;s5;s4s6s8;s8;s1s5;s6;s6;s2s11;s3s7s14;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.697130 0.000000 5.833216 3.624391 0.000000 5.754071 7.086022 5.607465 0.000000 2.914036 3.997178 3.900690 3.218830 0.000000 5.200384 6.878779 6.063428 2.313510 3.305791 0.000000 4.093438 4.090631 2.826639 3.116719 1.330207 3.601364 0.000000 3.380323 5.387723 5.207772 2.398909 1.473186 2.512342 2.403858 0.000000 4.784194 6.414500 5.475489 1.236067 2.498570 1.399020 2.776708 1.534597 0.000000 3.866444 6.028006 5.898349 2.823126 2.455009 3.753250 3.242982 1.533046 2.539629 0.000000 1.891852 2.931984 4.036202 4.552366 1.346847 4.337804 2.268846 2.514837 3.739117 3.280934 0.000000 4.669093 6.597234 6.455706 3.670926 3.560121 1.460385 4.142864 2.971262 2.544690 4.357441 4.192995 0.000000 6.653399 8.118060 6.846514 2.789531 4.625881 1.458291 4.651859 3.859683 2.465321 4.926658 5.719433 2.460819 0.000000 2.939497 1.871751 2.933437 5.216138 2.156512 5.142708 2.284098 3.596150 4.567925 4.334067 1.373371 5.071319 6.393723 0.000000 4.060252 2.941289 1.883882 4.449425 2.072343 4.714611 1.335616 3.476725 4.051344 4.249822 2.198831 4.988475 5.775267 1.407734 0.000000 2.917669 5.556313 5.935395 3.223291 2.083311 2.607678 3.238543 1.093218 2.151199 2.122990 2.655527 2.550895 4.029889 3.925299 4.121147 0.000000 4.599650 7.074477 6.900123 2.918715 3.410893 3.837602 4.180677 2.175035 2.751595 1.095324 4.257118 4.499822 4.850667 5.379651 5.276258 2.489006 0.000000 4.588995 6.143477 5.514069 2.699986 2.725883 4.217336 3.083536 2.186186 2.848248 1.096145 3.666668 5.048802 5.235527 4.442372 4.095656 3.052833 1.768712 0.000000 3.292964 5.691453 6.144298 3.897976 2.728277 4.599183 3.696887 2.186372 3.496888 1.095010 3.103299 4.948746 5.873077 4.205448 4.432977 2.448708 1.772437 1.766926 0.000000 5.440833 6.990334 6.707439 4.378109 4.338879 2.099476 4.722320 3.959589 3.372378 5.393839 4.901412 1.094079 2.553414 5.590154 5.444168 3.607144 5.560086 6.013716 5.998707 0.000000 4.859369 7.294896 7.427111 4.136757 4.199899 2.081540 4.971287 3.338570 3.043891 4.501309 4.755744 1.093430 2.912520 5.802977 5.855395 2.664617 4.422907 5.333074 5.023610 1.787863 0.000000 3.689391 5.578588 5.837631 3.949390 2.874484 2.119563 3.612558 2.627053 2.737396 4.085997 3.252259 1.090867 3.362678 4.138591 4.264187 2.119706 4.448970 4.807388 4.493038 1.767973 1.784657 0.000000 7.012172 8.081904 6.659291 3.527288 4.967075 2.085752 4.825396 4.486282 3.176783 5.705926 5.972645 2.724953 1.093969 6.465427 5.791694 4.658276 5.770588 5.969652 6.612181 2.393588 3.386336 3.544561 0.000000 7.191614 8.514303 6.872999 2.363190 4.883886 2.126534 4.730699 4.089878 2.562447 4.913917 6.109963 3.411254 1.092719 6.723312 5.937470 4.487650 4.785628 5.020567 5.951695 3.611735 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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 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 N 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|25 H 1S|2S 1.21533 0.79434 1.38164 0.91260 1.36652 0.50590 0.14458 0.52171 0.02172 0.01055 0.01851 1.21305 0.81062 0.96316 1.38006 1.32651 0.18887 0.50446 0.49501 0.00678 0.01128 0.01602 1.21356 0.79112 1.29603 1.00542 1.36919 0.45094 0.21208 0.53708 0.02133 0.01044 0.01602 1.13247 0.85921 0.97130 0.85149 1.17249 1.07909 1.14699 0.38832 0.30327 0.32338 1.15918 0.83094 0.83954 0.66159 1.01654 0.94503 1.13250 0.13334 0.00926 0.36569 1.15917 0.83113 0.82118 0.67482 1.04295 1.06587 0.97475 0.22473 0.24569 0.08983 1.15994 0.82999 0.90465 0.82887 1.04146 0.87376 0.95771 0.08212 0.02317 0.25100 1.17429 0.81400 0.73652 0.58554 0.77513 0.91849 0.93245 0.02947 0.09471 0.09837 1.17447 0.81402 0.78750 0.23093 0.84028 0.82972 0.83478 0.13106 0.10764 0.00318 1.17420 0.81429 0.72608 0.69554 0.93891 0.93976 0.85216 0.20962 0.22798 0.11012 1.17425 0.81425 0.74015 0.55258 0.88160 0.81743 0.91033 0.07230 -0.09131 0.22016 1.17421 0.81437 0.73542 0.70918 0.95833 0.89510 0.85797 0.19991 0.15790 0.14381 1.17421 0.81435 0.73465 0.69207 0.83548 0.90126 0.97375 0.11789 0.15555 0.23044 1.17424 0.81410 0.72667 0.66689 0.83170 0.90549 0.89807 -0.08176 -0.05514 0.23339 1.17428 0.81418 0.74977 0.59591 0.86848 0.84342 0.89110 0.10875 -0.04072 0.23759 0.51994 0.23132 0.51103 0.25641 0.50726 0.22498 0.51401 0.25826 0.51419 0.24618 0.51645 0.24284 0.51864 0.22020 0.51570 0.25134 0.50646 0.20763 0.51644 0.25871 2.3737 -4.1270 3.0604 5.6597 -112.8494 -114.9296 -114.3705 -3.3596 9.6208 4.2019 1.2004 -0.8798 -0.3206 -3.3596 9.6208 4.2019 229.1221 2.7075 -30.6576 64.4936 1.5703 20.7968 75.2631 -1.9299 -6.0863 9.7425 -4258.9753 -1811.1556 -769.7914 60.7424 118.5554 38.1411 15.2916 112.4623 32.7779 -1031.5553 -871.7033 -462.1823 23.9964 31.9831 9.5551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.8170999999999 AuxInfo=1/0/N:10,12,13,8,14,15,11,9,2,3,1,7,6,5,4/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.2,15.1/rA:25BrBrBrO1NNN2CC3CC3CCC3C3HHHHHHHHHH/rB:;;;;;s5;s5;s4s6s8;s8;s1s5;s6;s6;s2s11;s3s7s14;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.756080 0.000000 5.954672 3.777581 0.000000 5.853747 7.541280 6.193562 0.000000 2.922162 4.116701 4.027541 3.482126 0.000000 5.080251 6.602853 5.684637 2.329246 3.029145 0.000000 4.137763 4.171582 2.858301 3.607133 1.397066 3.277953 0.000000 3.416203 5.518692 5.330074 2.450980 1.483857 2.522064 2.488618 0.000000 4.790074 6.534524 5.596138 1.267495 2.503962 1.386849 2.870454 1.560676 0.000000 4.050486 6.186047 5.931964 2.756601 2.487554 3.828696 3.256528 1.538159 2.550332 0.000000 1.916982 2.977966 4.119070 4.831526 1.384245 4.103536 2.295434 2.590592 3.788150 3.416795 0.000000 4.412551 5.819458 5.529220 3.698900 2.993535 1.472158 3.420655 2.966376 2.540113 4.487496 3.614915 0.000000 6.541179 7.786456 6.344650 2.787334 4.373729 1.475785 4.304315 3.883551 2.460100 5.007966 5.485214 2.496732 0.000000 3.004868 1.910858 3.002426 5.634962 2.251939 4.845924 2.314992 3.706953 4.660446 4.454378 1.407276 4.297958 6.060418 0.000000 4.128332 3.012608 1.916422 4.967229 2.181277 4.376052 1.362218 3.591293 4.164495 4.312551 2.238905 4.143570 5.381304 1.425072 0.000000 2.902284 5.666288 6.081030 3.166475 2.080067 2.779231 3.333298 1.107058 2.187898 2.175984 2.711728 2.871377 4.203543 4.029822 4.242080 0.000000 4.748471 7.224922 6.954726 2.676424 3.437370 4.068882 4.221587 2.173787 2.773478 1.101810 4.377589 4.890892 5.109082 5.499135 5.356193 2.520288 0.000000 4.817919 6.341556 5.502780 2.685322 2.769568 4.115764 3.052696 2.177102 2.789183 1.101209 3.824295 4.932732 5.114959 4.577313 4.139087 3.089801 1.778440 0.000000 3.536254 5.813783 6.117612 3.853947 2.731603 4.678731 3.655180 2.182230 3.513736 1.104220 3.226642 5.085749 5.963535 4.287598 4.435783 2.507678 1.799082 1.804235 0.000000 4.503456 5.135524 4.638884 4.219206 2.915028 2.145567 2.995372 3.386724 3.090418 4.881164 3.386746 1.107897 2.970074 3.710248 3.449389 3.496005 5.473248 5.169565 5.411431 0.000000 5.184503 6.637885 6.417603 4.401611 4.086675 2.105570 4.493600 3.953796 3.368095 5.448612 4.608904 1.104320 2.598075 5.262808 5.151980 3.705971 5.723070 5.935815 6.062270 1.793733 0.000000 3.450189 5.412924 5.785470 3.992092 2.680576 2.141044 3.521898 2.614126 2.749235 4.117342 3.034954 1.101337 3.414410 3.969579 4.155388 2.176740 4.533260 4.760760 4.526360 1.793475 1.778439 0.000000 6.909250 7.616342 5.854785 3.541525 4.628353 2.130057 4.277095 4.473065 3.166416 5.651287 5.661050 2.753032 1.106740 5.987520 5.180229 4.884215 5.910602 5.637297 6.566624 2.818801 2.823473 3.814814 0.000000 7.079854 8.377140 6.654455 2.277093 4.715541 2.100928 4.559806 4.047723 2.491759 4.879144 5.968438 3.417048 1.099809 6.562636 5.762353 4.523517 4.853145 4.837346 5.926439 3.881732 3.644059 4.217077 1.799783 0.000000 6.978007 8.481826 7.314448 3.549974 5.153723 2.131110 5.260149 4.553891 3.213307 5.712299 6.159546 2.805439 1.106108 6.827464 6.289529 4.639452 5.681898 5.959486 6.636824 3.463181 2.473971 3.653003 1.800534 1.800480 0.000000 0.2917862 0.2125510 0.1414045 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5778 NPrTT= 28030 LenC2= 5590 LenP2D= 18987. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 1.69D-03 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -589.402957541403 -588.735337736301 0.667619805102 -589.364163213054 -0.628825476753 -589.626713942033 -0.262550728979 -589.657672780716 -0.030958838683 -589.680680628420 -0.023007847704 -589.684445389092 -0.003764760673 -589.684911872111 -0.000466483019 -589.685004538843 -0.000092666732 -589.685010608678 -0.000006069835 -589.685015382990 -0.000004774312 -589.685015558771 -0.000000175781 -589.685015668217 -0.000000109445 -589.685015671146 -0.000000002929 -589.685015671406 -0.000000000261 -589.685015671426 -0.000000000020 -589.685015671435 -0.000000000009 -589.685015671 17 5.613954686809e+02 -3.228246536314e+03 1.142564467870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018214. IVT= 110463 IEndB= 110463 NGot= 939524096 MDV= 826139808 LenX= 826139808 LenY= 826109438 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.33892372e-01 -1.62367153e+00 1.20406911e+00 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 35 35 35 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002784163 -0.008971390 0.000400222 -0.015379302 -0.004348571 0.005338152 -0.004998226 0.014812989 -0.000206544 0.017209524 0.024658462 -0.028743012 0.068701500 -0.042785217 -0.007421317 -0.010202198 0.004107762 -0.014649454 -0.001633834 0.033181502 -0.003348209 0.001388626 -0.016941013 -0.005129375 -0.008558492 -0.010744857 0.027123497 0.002095886 0.003999699 -0.006591310 -0.011996623 -0.017474831 0.005979491 -0.000652757 -0.000965726 -0.007029244 0.001268319 0.001367425 0.000984293 -0.021799227 0.012819217 0.004737255 -0.023724958 0.020892844 0.004423141 -0.002062348 -0.005640688 0.005701189 0.005052175 -0.001628686 -0.000936384 0.001480975 0.005326501 -0.000388727 -0.004504887 -0.005128434 0.002146862 0.000945039 0.001910701 0.005281124 0.003332305 -0.010804332 0.006416056 -0.006396661 -0.001861961 0.001532139 0.001618952 0.006075240 0.006587504 -0.002946615 0.000337280 -0.005817145 0.008978666 -0.002193914 0.003609797 0.068701500 0.013942516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -589.705184890590 -589.705203869869 -0.000018979279 -589.705203614683 0.000000255186 -589.705203965023 -0.000000350340 -589.705204015254 -0.000000050231 -589.705204020751 -0.000000005497 -589.705204021193 -0.000000000442 -589.705204021257 -0.000000000064 -589.705204021256 0.000000000002 -589.705204021 9 5.605064302552e+02 -3.223389102879e+03 1.140706605402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018214. IVT= 110463 IEndB= 110463 NGot= 939524096 MDV= 826139808 LenX= 826139808 LenY= 826109438 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= 15051 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738676 -14.113806 -14.058545 -14.046607 -10.017440 -10.010257 -9.997856 -9.983819 -9.981793 -9.946255 -9.929134 -9.899156 -1.006376 -0.954454 -0.864553 -0.831142 -0.814788 -0.777057 -0.765470 -0.728637 -0.690950 -0.669948 -0.651079 -0.598220 -0.570994 -0.544271 -0.508590 -0.490208 -0.463354 -0.448583 -0.436042 -0.430719 -0.420146 -0.409929 -0.393936 -0.382509 -0.372729 -0.370090 -0.361657 -0.345768 -0.344251 -0.334817 -0.327466 -0.322259 -0.307684 -0.301380 -0.287468 -0.282779 -0.269390 -0.264955 -0.236136 -0.230191 -0.212660 -0.211518 -0.088656 -0.063422 -0.060574 -0.046015 -0.034657 -0.013283 0.012500 0.022261 0.030210 0.040360 0.045965 0.050529 0.058541 0.066065 0.071051 0.073954 0.088152 0.100780 0.102959 0.110985 0.114213 0.125696 0.137030 0.149406 0.149999 0.156777 0.170103 0.173899 0.178033 0.184426 0.190858 0.196499 0.213895 0.218468 0.222393 0.239652 0.251411 0.257338 0.271108 0.287871 0.294528 0.301527 0.310256 0.317565 0.341910 0.346507 0.347307 0.355439 0.359467 0.371339 0.379878 0.396805 0.407031 0.419240 0.422600 0.429767 0.434093 0.436201 0.449078 0.457564 0.460545 0.468548 0.474914 0.478613 0.491095 0.501535 0.515436 0.530304 0.545490 0.575305 0.615652 0.637521 0.655355 0.662985 0.678213 0.703341 0.719667 0.779887 0.811649 0.836964 0.875584 0.894909 0.903335 0.911483 0.923532 0.947078 0.964917 1.007944 1.029336 1.037391 1.057287 1.084008 1.092209 1.106983 1.127533 1.130458 1.152151 1.205793 1.253866 1.330556 1.392954 1.439044 1.463178 1.697068 7.138741 8.786449 9.039998 22.292508 22.430678 22.485599 22.527946 22.565167 22.572979 22.634107 22.659074 31.433712 31.493626 31.495169 41.557860 29.117407 22.045564 22.047194 22.046900 15.957335 15.957526 15.956188 15.956235 15.957867 15.957523 15.957268 15.955952 1.880894 2.422096 2.096794 1.513307 1.035801 0.753788 0.901856 1.471177 1.554530 1.487594 1.559731 1.550863 1.569812 1.541281 1.492080 1.353576 1.200539 1.260970 1.123439 1.402836 1.196025 1.198937 1.176276 1.173804 1.089453 1.233760 1.542639 1.299338 1.253992 1.551035 1.275455 1.117020 1.081234 1.039341 0.804270 1.063508 1.193169 1.001313 1.338023 1.255752 1.964768 2.318180 1.473549 1.964794 1.657919 1.616187 2.084238 1.685480 0.517893 0.367052 0.352848 0.352548 0.288187 0.345338 0.677797 0.398414 0.687656 1.050722 1.152617 1.548027 1.543307 1.337584 1.282155 1.659812 1.278585 1.212044 1.488852 1.041264 1.372067 1.180003 1.181997 1.377905 1.228626 1.348431 1.397518 1.577502 1.366621 1.330519 1.553569 1.564914 1.305456 1.791481 1.409353 1.306920 1.791501 2.030188 1.346793 1.479832 1.789997 1.279632 2.086690 1.680086 1.539348 1.820434 2.463657 2.048578 1.336331 1.686135 2.169031 1.389976 1.502939 2.397771 1.680215 2.149573 2.523334 1.340651 2.576463 2.349139 1.690763 2.108725 1.872400 2.044123 1.985357 2.280603 2.167097 2.185404 2.089176 2.141442 2.196370 2.493544 2.623340 2.509731 2.929715 2.734573 2.939643 2.944856 2.819467 2.914231 2.889782 2.722981 2.678075 2.869941 2.762686 2.741173 2.603146 2.645050 2.597120 2.750332 2.690746 2.729996 2.770434 3.379198 3.858100 3.691050 4.058724 5.187065 3.271399 3.639179 3.748098 57.393361 57.406442 57.395401 57.391863 57.397897 57.399510 57.380419 57.370936 80.073724 80.057457 80.069142 105.844165 5.605064302552D+02 PT4453.600S Thu May 4 22:10:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br Br Br O N N N C C C C C C C C H H H H H H H H H H 0.106598 0.084165 0.076792 -0.228000 -0.093606 -0.130131 0.047321 -0.158956 0.246425 -0.688646 -0.091735 -0.646208 -0.629642 -0.113642 -0.242745 0.248734 0.232558 0.267758 0.227726 0.239634 0.240717 0.261160 0.232955 0.285918 0.224849 0.00000 -10.01026 -9.99786 -9.98382 -9.98179 -9.94625 -9.92913 -9.89916 -1.00638 -0.95445 -0.86455 -0.83114 -0.81479 -0.77706 -0.76547 -0.72864 -0.69095 -0.66995 -0.65108 -0.59822 -0.57099 -0.54427 -0.50859 -0.49021 -0.46335 -0.44858 -0.43604 -0.43072 -0.42015 -0.40993 -0.39394 -0.38251 -0.37273 -0.37009 -0.36166 -0.34577 -0.34425 -0.33482 -0.32747 -0.32226 -0.30768 -0.30138 -0.28747 -0.28278 -0.26939 -0.26495 -0.23614 -0.23019 -0.21266 -0.21152 -0.08866 -0.06342 -0.06057 -0.04601 -0.03466 -0.01328 0.01250 0.02226 0.03021 0.04036 0.04597 0.05053 0.05854 0.06607 0.07105 0.07395 0.08815 0.10078 0.10296 0.11098 0.11421 0.12570 0.13703 0.14941 0.15000 0.15678 0.17010 0.17390 0.17803 0.18443 0.19086 0.19650 0.21389 0.21847 0.22239 0.23965 0.25141 0.25734 0.27111 0.28787 0.29453 0.30153 0.31026 0.31756 0.34191 0.34651 0.34731 0.35544 0.35947 0.37134 0.37988 0.39681 0.40703 0.41924 0.42260 0.42977 0.43409 0.43620 0.44908 0.45756 0.46054 0.46855 0.47491 0.47861 0.49110 0.50153 0.51544 0.53030 0.54549 0.57530 0.61565 0.63752 0.65536 0.66298 0.67821 0.70334 0.71967 0.77989 0.81165 0.83696 0.87558 0.89491 0.90333 0.91148 0.92353 0.94708 0.96492 1.00794 1.02934 1.03739 1.05729 1.08401 1.09221 1.10698 1.12753 1.13046 1.15215 1.20579 1.25387 1.33056 1.39295 1.43904 1.46318 1.69707 7.13874 8.78645 9.04000 22.29251 22.43068 22.48560 22.52795 22.56517 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-0.09806 0.34975 -0.10644 0.17234 -0.10060 0.23543 -0.04444 0.13226 0.07640 0.38949 0.04399 0.15563 -0.34109 -0.10685 -0.02144 0.51753 0.52567 -0.68210 0.39929 0.61669 1.06573 -0.69706 0.29419 -0.09593 0.78766 -0.68600 0.06369 -0.24840 1.49658 0.29245 -0.65066 -0.79827 -0.62735 0.00701 0.07017 0.33793 -0.20729 -0.13788 0.00741 0.17360 0.04577 -0.05989 -0.06421 0.00858 -0.01657 -0.01291 0.00337 -0.08173 0.12746 -0.08877 -0.01044 0.00046 -0.01753 0.00518 0.03116 0.00588 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 N 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 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 N 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|25 H 1S|2S 1.21636 0.79468 1.37723 0.90485 1.37365 0.50766 0.14504 0.53006 0.02319 0.01011 0.01902 1.21493 0.80705 0.98459 1.37747 1.29600 0.22144 0.50932 0.47470 0.00756 0.01151 0.01491 1.21550 0.79205 1.32494 0.96948 1.36402 0.47883 0.19614 0.53122 0.02217 0.01041 0.01662 1.13252 0.85918 0.97291 0.86050 1.14551 1.07660 1.15524 0.35502 0.36949 0.33494 1.15931 0.83091 0.83788 0.70814 1.01181 0.91290 1.11133 0.16262 0.04970 0.34831 1.15919 0.83111 0.82160 0.68546 1.03312 1.09263 0.94892 0.20673 0.29888 0.04704 1.16007 0.82994 0.90697 0.85986 1.02024 0.84083 0.95756 0.13222 0.03799 0.26119 1.17437 0.81399 0.73680 0.60287 0.77156 0.91665 0.90525 0.03847 0.11311 0.09287 1.17453 0.81408 0.78721 0.24256 0.84647 0.79200 0.84099 0.12139 0.13257 -0.00299 1.17422 0.81430 0.72640 0.70608 0.93715 0.94767 0.83268 0.19774 0.22967 0.10111 1.17440 0.81424 0.74514 0.55861 0.85662 0.79976 0.89246 0.08512 -0.08648 0.20928 1.17424 0.81440 0.73316 0.71798 0.91695 0.93207 0.84277 0.15770 0.19775 0.12336 1.17425 0.81436 0.73324 0.70307 0.84196 0.87563 0.97229 0.12932 0.15518 0.21938 1.17433 0.81415 0.72667 0.68039 0.81934 0.88720 0.88331 -0.02947 -0.06485 0.21551 1.17437 0.81421 0.74945 0.61270 0.85911 0.82830 0.87124 0.11562 -0.04366 0.22647 0.51022 0.23749 0.50638 0.25150 0.50523 0.23678 0.51011 0.27351 0.50895 0.23456 0.51127 0.25657 0.51534 0.24055 0.51013 0.25693 0.50320 0.21284 0.51092 0.26403 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br Br Br O N N N C C C C C C C C H H H H H H H H H H 0.098132 0.080517 0.078614 -0.261910 -0.132915 -0.124679 -0.006854 -0.165938 0.251185 -0.667022 -0.049151 -0.610388 -0.618681 -0.106575 -0.207820 0.252290 0.242117 0.257993 0.216377 0.256491 0.232155 0.244112 0.232943 0.283953 0.225055 0.00000 3.08078840e-01 -1.19087062e+00 1.15574461e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7831 -3.0269 2.9376 4.2901 -119.3766 -112.2364 -114.9761 -1.9745 11.1016 3.6510 -3.8469 3.2933 0.5536 -1.9745 11.1016 3.6510 144.7480 29.8027 -77.2815 48.0009 14.3709 16.8037 51.7222 7.5325 -24.3879 7.5525 -3920.6515 -1827.4197 -990.0371 37.0670 370.8225 -4.1169 -65.3051 334.5478 -69.4172 -967.0273 -835.6956 -499.5383 -8.1976 91.1336 -6.2569 0 -589.705204 7.917E-9 3.568E-5 -2.8600748,2.4484982,0.4115766,-1.4680002,8.2537634,2.7144143 C01 [X(C8H10Br3N3O1)] 0.3080788 -1.1908706 1.1557446 @ 0.000005598 0.000001196 -0.000001873 0.000006709 -0.000009286 0.000010967 0.000007558 -0.000011356 -0.000001514 0.000019320 -0.000024835 -0.000008780 -0.000040763 0.000130080 0.000009835 -0.000058091 0.000104592 0.000038420 0.000004917 -0.000085366 -0.000051959 0.000043381 -0.000006070 -0.000037859 -0.000014902 -0.000008119 0.000015391 0.000007082 0.000006258 -0.000015371 -0.000081144 -0.000025486 0.000060462 0.000102356 -0.000113648 -0.000008812 0.000015876 0.000002630 0.000001592 0.000031045 0.000001183 -0.000048609 -0.000009401 -0.000001073 0.000051577 0.000005791 -0.000008710 -0.000000225 -0.000006079 0.000004272 0.000001583 -0.000014846 -0.000003391 0.000009985 -0.000004172 0.000001521 0.000007959 -0.000022328 0.000004071 -0.000003746 -0.000009769 0.000030630 -0.000003707 -0.000000176 0.000034163 0.000015453 -0.000002825 -0.000011344 -0.000006478 0.000004447 -0.000009170 -0.000018356 0.000010415 -0.000002743 -0.000015934 393.8170999999999 AuxInfo=1/0/N:10,12,13,8,14,15,11,9,2,3,1,7,6,5,4/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.2,15.1/rA:25BrBrBrO1NNN2CC3CC3CCC3C3HHHHHHHHHH/rB:;;;;;s5;s5;s4s6s8;s8;s1s5;s6;s6;s2s11;s3s7s14;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000036701 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H10Br3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 393.8170999999999 0 1 AuxInfo=1/0/N:10,12,13,8,14,15,11,9,2,3,1,7,6,5,4/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.2,15.1/rA:25BrBrBrO1NNN2CC3CC3CCC3C3HHHHHHHHHH/rB:;;;;;s5;s5;s4s6s8;s8;s1s5;s6;s6;s2s11;s3s7s14;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25306.inp" -scrdir="/scratch/" chk=000036701-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 000036701 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 79 79 79 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 14.0030740 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 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000158 0.000051 0.048722 0.014801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.193833e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.4708614619 173 385 173 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.8170999999999 AuxInfo=1/0/N:10,12,13,8,14,15,11,9,2,3,1,7,6,5,4/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.2,15.1/rA:25BrBrBrO1NNN2CC3CC3CCC3C3HHHHHHHHHH/rB:;;;;;s5;s5;s4s6s8;s8;s1s5;s6;s6;s2s11;s3s7s14;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.756080 0.000000 5.954672 3.777581 0.000000 5.853747 7.541280 6.193561 0.000000 2.922162 4.116701 4.027541 3.482125 0.000000 5.080251 6.602853 5.684636 2.329246 3.029144 0.000000 4.137763 4.171583 2.858301 3.607132 1.397066 3.277952 0.000000 3.416203 5.518692 5.330074 2.450979 1.483857 2.522063 2.488618 0.000000 4.790074 6.534525 5.596138 1.267495 2.503962 1.386848 2.870454 1.560676 0.000000 4.050487 6.186047 5.931964 2.756601 2.487554 3.828696 3.256528 1.538160 2.550332 0.000000 1.916982 2.977966 4.119070 4.831526 1.384245 4.103536 2.295434 2.590592 3.788150 3.416795 0.000000 4.412552 5.819459 5.529220 3.698901 2.993536 1.472159 3.420655 2.966377 2.540113 4.487496 3.614916 0.000000 6.541179 7.786456 6.344650 2.787334 4.373728 1.475785 4.304314 3.883551 2.460100 5.007966 5.485214 2.496732 0.000000 3.004868 1.910858 3.002426 5.634961 2.251940 4.845923 2.314992 3.706954 4.660446 4.454378 1.407276 4.297958 6.060418 0.000000 4.128332 3.012609 1.916421 4.967228 2.181277 4.376051 1.362218 3.591292 4.164494 4.312551 2.238906 4.143570 5.381303 1.425073 0.000000 2.902284 5.666288 6.081030 3.166475 2.080067 2.779232 3.333298 1.107059 2.187898 2.175985 2.711728 2.871378 4.203544 4.029822 4.242080 0.000000 4.748471 7.224922 6.954726 2.676424 3.437370 4.068882 4.221586 2.173787 2.773477 1.101810 4.377589 4.890892 5.109082 5.499135 5.356193 2.520288 0.000000 4.817919 6.341556 5.502779 2.685322 2.769568 4.115764 3.052695 2.177102 2.789183 1.101209 3.824295 4.932732 5.114959 4.577312 4.139086 3.089801 1.778441 0.000000 3.536254 5.813783 6.117612 3.853947 2.731603 4.678731 3.655180 2.182231 3.513737 1.104220 3.226642 5.085749 5.963535 4.287598 4.435783 2.507678 1.799083 1.804235 0.000000 4.503456 5.135524 4.638883 4.219206 2.915028 2.145567 2.995371 3.386724 3.090418 4.881165 3.386746 1.107898 2.970075 3.710247 3.449389 3.496005 5.473248 5.169564 5.411432 0.000000 5.184503 6.637886 6.417603 4.401611 4.086674 2.105571 4.493599 3.953796 3.368095 5.448612 4.608904 1.104320 2.598076 5.262807 5.151980 3.705971 5.723070 5.935815 6.062270 1.793733 0.000000 3.450189 5.412924 5.785469 3.992093 2.680576 2.141045 3.521898 2.614126 2.749236 4.117343 3.034953 1.101337 3.414411 3.969578 4.155387 2.176740 4.533261 4.760760 4.526361 1.793474 1.778439 0.000000 6.909250 7.616342 5.854784 3.541525 4.628352 2.130057 4.277094 4.473064 3.166416 5.651287 5.661050 2.753031 1.106741 5.987519 5.180228 4.884215 5.910602 5.637297 6.566625 2.818800 2.823473 3.814814 0.000000 7.079853 8.377140 6.654454 2.277093 4.715540 2.100928 4.559805 4.047722 2.491759 4.879144 5.968438 3.417048 1.099808 6.562635 5.762353 4.523517 4.853145 4.837346 5.926440 3.881732 3.644059 4.217077 1.799783 0.000000 6.978007 8.481826 7.314447 3.549975 5.153723 2.131110 5.260149 4.553891 3.213307 5.712299 6.159546 2.805438 1.106108 6.827463 6.289529 4.639452 5.681898 5.959487 6.636824 3.463181 2.473971 3.653003 1.800534 1.800479 0.000000 C8H10Br3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.8170999999999 AuxInfo=1/0/N:10,12,13,8,14,15,11,9,2,3,1,7,6,5,4/E:(2,3)/CRV:5.3,6.3,7.3,8.3,12.2,15.1/rA:25BrBrBrO1NNN2CC3CC3CCC3C3HHHHHHHHHH/rB:;;;;;s5;s5;s4s6s8;s8;s1s5;s6;s6;s2s11;s3s7s14;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.2917862 0.2125510 0.1414045 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= 5778 NPrTT= 28030 LenC2= 5590 LenP2D= 18987. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 1.69D-03 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -589.433284409812 -588.716910640937 0.716373768875 -589.383441354485 -0.666530713549 -589.643994946170 -0.260553591685 -589.681147912998 -0.037152966828 -589.700039221232 -0.018891308234 -589.704360277725 -0.004321056493 -589.705002061970 -0.000641784245 -589.705145211694 -0.000143149724 -589.705179298239 -0.000034086545 -589.705185094357 -0.000005796118 -589.705185514262 -0.000000419905 -589.705185633953 -0.000000119691 -589.705185639712 -0.000000005759 -589.705185640180 -0.000000000468 -589.705185640207 -0.000000000027 -589.705185640217 -0.000000000010 -589.705185640 17 5.605065347703e+02 -3.223389362631e+03 1.140706780759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=116018494. IVT= 110743 IEndB= 110743 NGot= 939524096 MDV= 826139528 LenX= 826139528 LenY= 826109158 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523669 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=115915422. 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.24D-15 1.28D-09 XBig12= 2.65D+02 6.80D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.24D-15 1.28D-09 XBig12= 1.20D+02 3.60D+00. 75 vectors produced by pass 2 Test12= 8.24D-15 1.28D-09 XBig12= 9.67D-01 1.57D-01. 75 vectors produced by pass 3 Test12= 8.24D-15 1.28D-09 XBig12= 9.86D-04 4.13D-03. 57 vectors produced by pass 4 Test12= 8.24D-15 1.28D-09 XBig12= 2.34D-07 5.17D-05. 8 vectors produced by pass 5 Test12= 8.24D-15 1.28D-09 XBig12= 2.04D-11 4.01D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.28D-09 XBig12= 2.97D-15 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.577 -2.980 174.828 -13.210 -1.341 110.725 295.852 -0.446 314.806 -46.996 -18.836 189.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1526.500S Thu May 4 22:17:28 2017 -18.73867 -14.11381 -14.05854 -14.04661 -10.01743 -10.01025 -9.99784 -9.98382 -9.98179 -9.94625 -9.92914 -9.89915 -1.00637 -0.95445 -0.86455 -0.83114 -0.81479 -0.77706 -0.76547 -0.72864 -0.69095 -0.66995 -0.65108 -0.59822 -0.57099 -0.54427 -0.50859 -0.49021 -0.46335 -0.44858 -0.43604 -0.43072 -0.42014 -0.40993 -0.39393 -0.38251 -0.37273 -0.37009 -0.36166 -0.34577 -0.34425 -0.33482 -0.32746 -0.32225 -0.30768 -0.30137 -0.28747 -0.28278 -0.26939 -0.26496 -0.23613 -0.23019 -0.21266 -0.21151 -0.08865 -0.06342 -0.06057 -0.04601 -0.03466 -0.01328 0.01251 0.02229 0.03019 0.04039 0.04591 0.05052 0.05852 0.06605 0.07103 0.07396 0.08816 0.10078 0.10296 0.11098 0.11421 0.12570 0.13704 0.14941 0.15000 0.15680 0.17011 0.17391 0.17807 0.18444 0.19087 0.19652 0.21393 0.21850 0.22246 0.23968 0.25142 0.25735 0.27114 0.28788 0.29454 0.30154 0.31026 0.31757 0.34194 0.34658 0.34732 0.35545 0.35949 0.37132 0.37986 0.39680 0.40705 0.41927 0.42268 0.42980 0.43410 0.43622 0.44909 0.45758 0.46057 0.46857 0.47490 0.47857 0.49110 0.50158 0.51543 0.53031 0.54553 0.57530 0.61563 0.63750 0.65536 0.66299 0.67823 0.70336 0.71964 0.77990 0.81167 0.83696 0.87559 0.89492 0.90333 0.91149 0.92349 0.94711 0.96491 1.00795 1.02935 1.03739 1.05730 1.08400 1.09222 1.10699 1.12754 1.13047 1.15216 1.20580 1.25388 1.33059 1.39294 1.43904 1.46323 1.69708 7.13876 8.78647 9.03996 22.29252 22.43068 22.48561 22.52795 22.56517 22.57298 22.63411 22.65908 31.43371 31.49363 31.49517 41.55786 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br Br Br O N N N C C C C C C C C H H H H H H H H H H 0.098088 0.080563 0.078591 -0.261999 -0.132971 -0.124857 -0.006858 -0.165799 0.251389 -0.667108 -0.049036 -0.610274 -0.618698 -0.106743 -0.207708 0.252279 0.242128 0.257998 0.216376 0.256451 0.232142 0.244086 0.232960 0.283934 0.225065 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 N N N C C C C C C C C 0.098088 0.080563 0.078591 -0.261999 -0.132971 -0.124857 -0.006858 0.086480 0.251389 0.049395 -0.049036 0.122404 0.123262 -0.106743 -0.207708 0.00000 2.08903079e-01 -1.09592849e+00 1.26637752e+00 1.80576567e+02 -2.98006171e+00 1.74827905e+02 -1.32098921e+01 -1.34110754e+00 1.10725215e+02 -5.5167 -2.7203 -0.0006 -0.0006 0.0002 2.4058 21.9311 37.3788 54.1109 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9156 37.3687 54.0872 58.6978 94.4666 95.8542 111.0626 113.8327 135.7904 146.0434 178.7265 196.4387 220.0820 227.9925 243.3634 251.6925 267.9936 336.7326 364.3241 381.2760 413.8849 438.6229 502.0931 516.7916 560.5550 625.4228 643.3207 649.8994 753.9507 769.3645 927.2282 947.6363 991.9762 1003.6249 1054.9996 1067.1373 1087.3294 1090.4394 1137.8732 1150.9705 1169.1622 1240.7874 1281.3226 1285.7933 1323.6513 1348.3031 1369.9689 1379.6823 1393.6274 1412.8496 1442.1138 1452.8533 1458.0537 1466.4306 1472.2486 1478.1897 1487.2759 1497.6590 1608.1574 2968.8375 2975.7788 3007.3685 3010.8115 3052.5267 3057.2619 3103.4792 3109.3847 3125.2382 3127.8296 5.3986 6.2353 4.3390 9.3234 4.2067 21.6962 11.1518 5.3512 1.3784 1.2597 2.5719 1.0432 4.9857 68.5914 4.6936 4.0920 3.7757 4.2277 7.1546 3.9480 3.4667 13.0962 3.8891 9.3187 5.5482 9.5851 6.5759 12.0731 3.7351 3.3279 4.1508 5.7637 3.5477 2.8917 1.3960 1.5554 1.3602 1.9936 1.3941 2.5527 4.5746 5.4683 1.6634 9.1760 1.6132 9.1888 3.9781 2.9578 1.2454 1.1658 1.1705 8.5533 1.0729 1.0631 1.0543 1.0796 1.0515 1.1677 7.3249 1.0389 1.0369 1.0386 1.0802 1.1016 1.0963 1.0984 1.1002 1.0976 1.1006 0.0015 0.0051 0.0075 0.0189 0.0221 0.1175 0.0810 0.0409 0.0150 0.0158 0.0484 0.0237 0.1423 2.1007 0.1638 0.1527 0.1598 0.2824 0.5595 0.3381 0.3499 1.4845 0.5777 1.4663 1.0272 2.2090 1.6035 3.0044 1.2509 1.1606 2.1026 3.0496 2.0568 1.7161 0.9154 1.0436 0.9475 1.3966 1.0635 1.9924 3.6843 4.9602 1.6090 8.9381 1.6652 9.8421 4.3990 3.3172 1.4252 1.3711 1.4343 10.6372 1.3438 1.3470 1.3464 1.3898 1.3704 1.5432 11.1612 5.3949 5.4100 5.5342 5.7692 6.0479 6.0376 6.2333 6.2674 6.3163 6.3440 0.6449 1.2380 2.0094 1.1760 2.9363 0.3616 0.1506 0.3054 0.8895 0.2095 2.8181 0.0952 1.3186 0.1270 0.7865 3.2477 2.5825 4.1108 9.7219 10.2488 1.0847 4.1242 6.6835 7.8833 1.8581 0.0391 8.5281 0.2342 7.7809 3.2784 20.7891 71.5152 1.7427 7.6835 10.9080 15.5708 12.2427 57.2666 3.1089 31.2705 53.2604 25.7900 10.6950 17.7121 9.8107 170.1764 57.7233 24.6549 41.5319 36.6436 9.9134 50.6127 4.1852 11.3482 10.0654 18.0435 29.8053 30.2998 271.6170 35.8438 65.5480 16.6897 9.5940 44.2120 21.2169 21.5110 17.6593 1.3235 10.9867 35 35 35 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.04 0.03 0.03 0.03 0.01 0.09 -0.04 0.00 -0.09 0.03 0.03 0.09 -0.01 0.03 -0.08 -0.04 -0.14 0.04 -0.03 0.02 -0.10 -0.01 0.05 -0.10 0.00 -0.02 0.02 0.01 0.19 -0.12 0.01 0.02 -0.02 -0.07 -0.22 -0.04 -0.03 -0.20 0.16 0.01 0.02 0.00 -0.02 0.01 -0.06 -0.03 -0.01 -0.19 0.01 0.21 -0.14 0.02 0.25 -0.03 0.01 0.23 -0.20 -0.09 -0.26 -0.04 -0.10 -0.26 -0.02 -0.02 -0.21 -0.11 -0.02 -0.23 0.22 0.00 -0.13 0.21 -0.05 -0.28 0.13 0.02 0.03 0.09 -0.04 -0.02 -0.12 -0.05 0.00 0.01 -0.05 0.06 -0.07 0.00 0.04 0.09 0.16 -0.08 -0.01 -0.02 0.04 0.08 -0.02 0.04 0.01 0.02 0.01 -0.03 -0.11 0.08 -0.01 0.00 0.03 0.05 0.23 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