Gaussian 09 GINC-KIMIK2068 CBGUSER 000250308 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.00399999999985 0 1 AuxInfo=1/0/N:15,16,13,14,12,11,8,10,9,1,7,4,3,5,6,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:24BrOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s5s6;;s2s8;s3s8;s7s10;s1s9;s11s12;s4s8;s14;s2;s13;s15;s15;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24468.inp" -scrdir="/scratch/" chk=000250308.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 6 7 8 8 8 9 10 11 12 13 14 15 15 15 16 16 16 12 9 16 10 21 14 7 7 11 9 10 14 12 11 13 13 17 15 18 19 20 22 23 24 1.8933 1.343 1.4545 1.3351 1.0618 1.2102 1.2127 1.2463 1.4376 1.4026 1.4177 1.5004 1.4438 1.4228 1.422 1.3716 1.1016 1.495 1.0969 1.106 1.0998 1.1012 1.0998 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 5 5 6 9 9 10 2 2 8 3 3 8 7 7 10 1 1 9 11 11 12 4 4 8 14 14 14 18 18 19 2 2 2 22 22 23 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 21 6 11 11 10 14 14 8 12 12 8 11 11 10 13 13 9 13 13 12 17 17 8 15 15 18 19 20 19 20 20 22 23 24 23 24 24 122.467 113.0988 123.0343 120.0732 116.8923 118.272 124.7222 116.9487 128.8549 110.7636 120.3434 116.42 122.1272 121.4527 121.6864 119.3056 119.0075 120.0359 119.2886 120.6748 120.2473 118.1111 121.6415 121.5835 122.7864 115.6293 112.8028 110.4961 111.6138 106.4776 108.4346 106.7032 109.9603 100.7087 110.6313 111.1392 112.4362 111.3737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 9 21 21 5 5 6 6 10 10 14 14 9 9 14 14 9 9 10 10 2 2 8 8 3 3 8 8 7 7 10 10 1 1 9 9 4 4 4 8 8 8 2 2 2 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 9 9 16 16 16 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 8 12 22 23 24 8 11 10 13 10 13 2 12 2 12 3 11 3 11 4 15 4 15 1 13 1 13 7 13 7 13 12 17 12 17 11 17 11 17 18 19 20 18 19 20 -4.1936 178.0823 -63.8034 178.8633 60.9895 178.413 -1.4399 -179.9286 0.3075 -0.095 -179.8589 -177.7973 -0.2633 5.0406 -177.4253 -179.8277 0.0262 -2.4443 177.4097 58.4383 -121.2592 -118.7579 61.5447 -1.8112 178.4885 -179.7577 0.542 0.0329 179.7974 -179.8127 -0.0481 -179.9092 -0.0137 0.3206 -179.784 179.7336 -0.1581 -0.5639 179.5444 -132.4757 108.47 -10.0946 47.2177 -71.8366 169.5989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 31971 LenC2= 5770 LenP2D= 19726. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 2.37D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00341 0.00759 0.01309 0.01347 0.01630 0.01693 0.01898 0.01992 0.02101 0.02128 0.02196 0.02732 0.03472 0.04983 0.05888 0.06572 0.07271 0.10108 0.10751 0.11387 0.14549 0.14758 0.15505 0.15986 0.16112 0.16567 0.16662 0.17344 0.18855 0.20720 0.22060 0.23604 0.24185 0.24566 0.24872 0.25085 0.25444 0.25913 0.26459 0.30920 0.32474 0.32985 0.33349 0.33475 0.33524 0.33603 0.33789 0.34137 0.34594 0.34731 0.36637 0.38240 0.39120 0.41260 0.42053 0.43967 0.49211 0.51729 0.56143 0.58501 0.68978 0.82665 0.94932 1.00340 1.92866 RFO step: Lambda=-1.68839883D-07. 1 2 0.00062296 0.00000056 0.00000027 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.67339 2.58539 2.78692 2.58616 1.96939 2.39320 2.42428 2.52154 2.72873 2.71053 2.70374 2.86158 2.72706 2.71483 2.67990 2.62120 2.06452 2.86798 2.08268 2.08764 2.08386 2.07985 2.07826 2.08919 2.18121 1.85695 2.11909 2.10456 2.05954 2.07091 2.12898 2.07318 2.21713 1.97499 2.09065 2.08052 2.11155 2.09024 2.10993 2.06265 2.11049 2.08417 2.08322 2.11539 2.08549 2.07231 2.12519 2.07733 2.10629 2.09954 1.96408 1.90878 1.89648 1.86007 1.93839 1.89462 1.91760 1.81265 1.93361 1.94901 1.92024 1.92857 0.31648 -2.79351 -1.50748 2.68872 0.61790 3.11336 0.01681 -3.13756 0.02071 0.00264 -3.12228 -3.01794 0.09018 0.27799 -2.89708 3.12326 -0.06281 -0.16766 2.92946 0.64030 -2.51023 -2.34677 0.78589 -0.05714 3.05351 3.11352 -0.05901 -0.02516 3.09930 -3.12146 0.00299 -3.12828 -0.00725 0.02999 -3.13216 3.10880 -0.01160 -0.00187 -3.12227 -2.60539 1.61411 -0.45130 0.54529 -1.51840 2.69938 0.00002 0.00003 0.00000 -0.00002 0.00006 0.00001 -0.00017 0.00012 0.00004 -0.00002 0.00004 0.00001 0.00003 0.00013 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00004 0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00009 0.00010 -0.00001 0.00016 -0.00011 -0.00005 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00012 0.00018 0.00005 -0.00006 0.00009 -0.00002 0.00003 0.00005 -0.00001 0.00012 0.00014 0.00006 -0.00002 0.00001 -0.00005 0.00001 0.00005 -0.00001 0.00000 0.00003 -0.00001 -0.00005 0.00004 0.00003 0.00005 -0.00008 0.00000 -0.00024 0.00024 -0.00018 0.00012 0.00005 0.00005 -0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00005 0.00004 -0.00009 0.00008 -0.00004 -0.00003 -0.00002 -0.00002 0.00004 0.00004 0.00011 -0.00001 -0.00014 -0.00003 0.00004 -0.00014 0.00007 0.00003 -0.00001 0.00000 0.00005 0.00129 0.00131 -0.00149 -0.00145 -0.00156 -0.00018 0.00034 -0.00006 0.00006 0.00019 0.00030 0.00026 0.00024 0.00026 0.00025 0.00009 -0.00042 0.00004 -0.00047 -0.00048 -0.00098 -0.00045 -0.00096 -0.00009 -0.00001 -0.00007 0.00001 -0.00004 -0.00015 0.00048 0.00036 -0.00022 -0.00014 -0.00011 -0.00003 0.00000 -0.00008 -0.00008 -0.00016 0.00094 0.00102 0.00092 0.00145 0.00154 0.00144 0.00002 0.00007 0.00001 -0.00003 0.00021 -0.00001 -0.00021 0.00022 0.00004 -0.00005 0.00007 0.00003 -0.00002 0.00010 0.00003 -0.00001 0.00000 0.00003 0.00005 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00006 -0.00004 0.00001 0.00007 -0.00002 0.00002 -0.00004 0.00003 0.00000 0.00003 -0.00002 0.00013 -0.00010 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00007 -0.00008 0.00000 0.00005 0.00000 0.00004 -0.00002 0.00020 0.00019 -0.00018 -0.00014 -0.00015 0.00016 -0.00006 0.00021 0.00006 0.00023 0.00009 -0.00017 -0.00015 -0.00056 -0.00054 -0.00015 0.00008 0.00024 0.00046 0.00005 0.00041 -0.00034 0.00002 0.00014 0.00019 0.00013 0.00018 0.00006 0.00020 -0.00017 -0.00002 0.00019 0.00003 0.00004 -0.00012 -0.00007 0.00010 -0.00012 0.00005 0.00011 0.00010 0.00002 -0.00026 -0.00027 -0.00035 0.00005 0.00003 0.00001 -0.00015 0.00039 0.00004 -0.00028 0.00031 0.00002 -0.00001 0.00013 0.00002 0.00010 0.00024 0.00009 -0.00004 0.00001 -0.00002 0.00006 0.00000 0.00001 0.00001 0.00004 -0.00002 -0.00004 0.00000 0.00002 0.00010 -0.00013 0.00001 -0.00018 0.00022 -0.00016 0.00008 0.00008 0.00005 0.00001 -0.00008 0.00015 -0.00012 -0.00003 0.00006 0.00001 -0.00007 0.00009 -0.00003 -0.00006 0.00001 -0.00003 0.00002 0.00005 0.00010 -0.00001 -0.00014 -0.00011 0.00011 -0.00022 0.00008 0.00008 -0.00001 0.00004 0.00003 0.00150 0.00150 -0.00167 -0.00159 -0.00171 -0.00002 0.00027 0.00015 0.00012 0.00042 0.00039 0.00009 0.00009 -0.00029 -0.00029 -0.00006 -0.00034 0.00028 -0.00001 -0.00043 -0.00057 -0.00079 -0.00094 0.00006 0.00019 0.00006 0.00019 0.00002 0.00005 0.00031 0.00034 -0.00003 -0.00012 -0.00006 -0.00015 -0.00008 0.00001 -0.00021 -0.00011 0.00105 0.00113 0.00094 0.00119 0.00127 0.00109 3.67344 2.58541 2.78693 2.58601 1.96978 2.39324 2.42401 2.52185 2.72875 2.71051 2.70387 2.86160 2.72716 2.71507 2.67999 2.62117 2.06454 2.86797 2.08273 2.08764 2.08386 2.07986 2.07830 2.08917 2.18116 1.85695 2.11911 2.10466 2.05941 2.07092 2.12880 2.07339 2.21697 1.97507 2.09073 2.08057 2.11157 2.09016 2.11009 2.06252 2.11045 2.08424 2.08322 2.11532 2.08558 2.07228 2.12513 2.07733 2.10626 2.09956 1.96413 1.90888 1.89648 1.85993 1.93828 1.89473 1.91738 1.81273 1.93369 1.94900 1.92028 1.92860 0.31797 -2.79202 -1.50915 2.68714 0.61619 3.11334 0.01708 -3.13741 0.02083 0.00306 -3.12189 -3.01784 0.09027 0.27770 -2.89737 3.12321 -0.06315 -0.16738 2.92945 0.63987 -2.51080 -2.34756 0.78496 -0.05708 3.05370 3.11358 -0.05882 -0.02514 3.09935 -3.12116 0.00333 -3.12831 -0.00736 0.02993 -3.13231 3.10872 -0.01159 -0.00208 -3.12238 -2.60434 1.61523 -0.45036 0.54648 -1.51713 2.70046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000037 0.002004 0.000623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.681499e-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 1 2 2 3 3 4 5 6 7 8 8 8 9 10 11 12 13 14 15 15 15 16 16 16 12 9 16 10 21 14 7 7 11 9 10 14 12 11 13 13 17 15 18 19 20 22 23 24 1.9439 1.3681 1.4748 1.3685 1.0422 1.2664 1.2829 1.3343 1.444 1.4343 1.4308 1.5143 1.4431 1.4366 1.4181 1.3871 1.0925 1.5177 1.1021 1.1047 1.1027 1.1006 1.0998 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 5 5 6 9 9 10 2 2 8 3 3 8 7 7 10 1 1 9 11 11 12 4 4 8 14 14 14 18 18 19 2 2 2 22 22 23 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 21 6 11 11 10 14 14 8 12 12 8 11 11 10 13 13 9 13 13 12 17 17 8 15 15 18 19 20 19 20 20 22 23 24 23 24 24 124.9739 106.3951 121.4148 120.5823 118.0028 118.6545 121.9813 118.7842 127.0319 113.1585 119.7853 119.2049 120.9831 119.7619 120.8901 118.1809 120.9219 119.4142 119.3594 121.2029 119.49 118.7347 121.7644 119.022 120.6813 120.2947 112.5335 109.3653 108.6603 106.574 111.0614 108.5539 109.8701 103.8573 110.7876 111.6703 110.0215 110.4991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 16 16 9 9 9 21 21 5 5 6 6 10 10 14 14 9 9 14 14 9 9 10 10 2 2 8 8 3 3 8 8 7 7 10 10 1 1 9 9 4 4 4 8 8 2 2 2 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 9 9 16 16 16 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 8 12 22 23 24 8 11 10 13 10 13 2 12 2 12 3 11 3 11 4 15 4 15 1 13 1 13 7 13 7 13 12 17 12 17 11 17 11 17 18 19 20 18 19 18.1328 -160.0565 -86.3723 154.0526 35.403 178.3826 0.963 -179.7689 1.1865 0.151 -178.8935 -172.915 5.1668 15.9278 -165.9904 178.9499 -3.5985 -9.606 167.8456 36.6864 -143.8254 -134.4598 45.0284 -3.2738 174.9533 178.3916 -3.3813 -1.4413 177.5769 -178.8467 0.1715 -179.2375 -0.4151 1.7182 -179.4593 178.1209 -0.6646 -0.1072 -178.8927 -149.2776 92.4816 -25.8574 31.2427 -86.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.00399999999985 AuxInfo=1/0/N:15,16,13,14,12,11,8,10,9,1,7,4,3,5,6,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:24BrOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s5s6;;s2s8;s3s8;s7s10;s1s9;s11s12;s4s8;s14;s2;s13;s15;s15;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.893495 0.000000 6.031361 4.810231 0.000000 5.879769 3.329512 3.584616 0.000000 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0.05486 0.01237 0.02342 0.00689 0.01140 0.00520 -0.00420 0.00241 -0.00474 0.00104 0.00048 0.00171 0.00137 -0.00678 0.00316 0.00060 -0.00085 0.00001 0.00000 0.00001 -0.00010 -0.00005 -0.00001 -0.00026 -0.00024 0.00043 0.00058 0.00422 0.00016 -0.00014 -0.00018 -0.00019 -0.00455 0.00103 -0.00384 -0.00351 0.00013 -0.00030 0.00462 0.00232 0.00048 0.00741 -0.00792 -0.01477 -0.00236 0.02252 0.04291 -0.00201 0.01004 -0.01633 0.01660 0.01001 0.08044 0.02648 -0.01464 0.04821 -0.04490 0.01294 -0.01405 0.04797 -0.05946 -0.04823 -0.00830 -0.01661 -0.12840 0.06401 0.00280 -0.00675 0.00178 0.01585 0.02539 0.08810 0.03655 -0.05413 0.05472 0.01267 -0.00237 0.13618 -0.04723 0.30016 0.24285 -0.16587 -0.05227 -0.05822 -0.79595 -0.52742 -0.44038 0.61362 0.76266 -0.21976 -0.57095 -0.08652 -0.33846 -0.07622 -0.00905 -0.86642 0.33845 -1.16754 0.62234 0.45819 -0.04011 0.29684 -0.17228 0.00037 0.18518 -0.20805 -0.14061 0.28887 -0.24460 0.18419 0.17022 0.05408 -0.21422 0.02660 -0.21958 -0.15088 0.16990 -0.20297 -0.05579 -0.14792 0.06720 -0.20022 -0.03778 -0.27583 -0.14788 0.02191 -0.04478 -0.18564 0.11399 -0.05658 -0.09420 0.05834 -0.21851 0.23389 -0.08444 -0.07616 0.20120 -0.11121 -0.02421 -0.11826 0.01597 0.03462 0.08143 -0.08008 -0.03799 0.37835 -0.34696 -0.34494 -0.45628 0.23908 0.03790 1.09577 -0.72096 0.45695 -0.94372 -0.00608 0.22077 -0.34841 0.52210 -0.31039 -0.82652 -1.24916 -0.25280 -0.70639 -0.14829 0.09197 1.85563 -0.30732 -0.38722 0.18836 -0.11557 0.28870 -0.03972 0.14173 0.14616 0.41381 0.20342 -0.08843 -0.01418 -0.12319 -0.08089 -0.12345 0.00027 -0.02714 -0.02086 -0.00302 -0.01517 0.00346 0.00603 0.02494 -0.01996 0.04575 0.00044 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21345 0.79652 1.38037 0.93016 1.35045 0.49582 0.16119 0.52868 0.02812 0.01249 0.01955 1.13226 0.85936 0.94654 0.88028 0.98706 1.20481 1.26795 0.13091 0.36510 0.44427 1.13222 0.85951 0.93958 0.89795 1.17741 1.05823 1.24393 0.36867 0.26484 0.48447 1.13246 0.85918 0.97429 0.86141 1.09310 1.17636 1.13304 0.31039 0.38755 0.24889 1.13259 0.85892 0.98324 0.90744 1.12417 1.15993 1.06785 0.27889 0.29863 0.34938 1.13254 0.85905 0.96820 0.92769 1.33881 0.91950 1.11046 0.45165 0.16440 0.40033 1.15946 0.83056 0.89707 0.55537 1.02596 0.96780 0.99976 0.15939 0.05967 0.29126 1.17417 0.81393 0.74325 0.40613 0.90003 0.90075 0.87053 -0.08439 -0.10009 0.26017 1.17440 0.81376 0.77642 0.30918 0.81491 0.93563 0.79769 -0.02947 -0.17436 0.15803 1.17438 0.81380 0.77520 0.32332 0.95553 0.80536 0.79461 0.05892 0.02570 0.16574 1.17416 0.81399 0.74953 0.34478 0.79487 0.92853 0.91998 -0.03344 -0.16260 0.23965 1.17435 0.81394 0.72919 0.75613 0.93416 0.79367 0.86257 0.22749 -0.08281 0.28553 1.17434 0.81395 0.75273 0.55854 0.94882 0.91852 0.76244 0.15038 0.08833 0.18176 1.17455 0.81373 0.79415 0.32593 0.78335 0.82872 0.88297 0.11640 0.10098 0.01855 1.17416 0.81426 0.72789 0.70568 0.95210 0.91724 0.88956 0.24195 0.20196 0.16010 1.17434 0.81420 0.75346 0.70715 0.72241 0.94098 0.98386 0.08540 0.17130 0.19063 0.50016 0.20187 0.50821 0.25037 0.49519 0.20636 0.50670 0.24015 0.41776 0.17904 0.50534 0.20990 0.51338 0.24332 0.51810 0.25071 -3.5898 -0.1367 1.5073 3.8958 -107.1680 -104.0274 -102.5150 -1.7335 -6.2097 -4.2831 -2.5979 0.5427 2.0551 -1.7335 -6.2097 -4.2831 -88.6646 -130.3315 28.8683 14.1212 -23.5784 0.1365 9.8819 -41.5581 16.2777 13.9960 -2817.8312 -2327.8575 -323.0022 -33.6726 -251.8865 17.3454 145.9975 -196.8932 178.9457 -854.4805 -494.1179 -474.5415 27.3969 -84.3750 -6.6176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.00399999999985 AuxInfo=1/0/N:15,16,13,14,12,11,8,10,9,1,7,4,3,5,6,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:24BrOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s5s6;;s2s8;s3s8;s7s10;s1s9;s11s12;s4s8;s14;s2;s13;s15;s15;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.969104 0.000000 6.151622 4.913949 0.000000 5.665100 3.058842 3.942529 0.000000 5.408656 6.327673 4.165869 7.056876 0.000000 6.545319 6.418359 2.504266 6.192042 2.282698 0.000000 5.335475 5.629725 2.883371 5.977402 1.282875 1.334341 0.000000 4.278429 2.508555 2.414696 2.399510 4.849669 4.238434 3.807530 0.000000 2.935393 1.368128 3.712347 2.981344 5.036982 5.057741 4.276494 1.434349 0.000000 4.783257 3.763018 1.368535 3.561321 3.673647 2.808563 2.505794 1.430760 2.464266 0.000000 4.219655 4.188983 2.441515 4.737344 2.369768 2.382190 1.443980 2.480247 2.832821 1.436627 0.000000 1.943873 2.346747 4.207802 4.323668 4.156829 4.804396 3.727673 2.489244 1.443095 2.839549 2.423180 0.000000 2.889043 3.640295 3.734298 5.039532 2.770339 3.661162 2.455678 2.875706 2.465879 2.483723 1.418142 1.387082 0.000000 5.497940 3.083894 2.838611 1.266429 6.177471 5.166560 5.031705 1.514282 2.578989 2.535072 3.848015 3.880948 4.373022 0.000000 6.801878 4.400622 2.796312 2.422529 6.725448 5.283309 5.484378 2.629640 3.874312 3.127408 4.554088 5.096497 5.371151 1.517672 0.000000 4.343841 1.474776 5.393515 2.798782 7.502988 7.271107 6.669051 3.100223 2.521868 4.495343 5.243517 3.737546 4.938396 3.010734 4.062263 0.000000 3.014082 4.515737 4.604826 6.100640 2.415691 3.971729 2.644120 3.967829 3.467301 3.462478 2.166649 2.170953 1.092500 5.462653 6.438389 5.875917 0.000000 6.800555 4.585795 2.719789 3.288975 6.456950 5.020188 5.241515 2.789435 3.984784 3.068702 4.397194 5.083875 5.254548 2.190879 1.102105 4.286831 6.278331 0.000000 7.383616 5.195171 2.458797 2.961876 6.599133 4.898404 5.322346 3.108736 4.487636 3.203670 4.612844 5.571476 5.627394 2.153057 1.104730 5.024939 6.650227 1.769088 0.000000 7.467891 4.808512 3.885861 2.561962 7.815549 6.377139 6.581033 3.494313 4.564575 4.188329 5.607267 5.898079 6.328527 2.142495 1.102729 4.143515 7.411006 1.817730 1.792123 0.000000 6.519048 5.693236 1.042154 4.936168 3.531535 1.551990 2.287099 3.260199 4.404240 1.940130 2.413484 4.606876 3.827047 3.863806 3.796240 6.307385 4.505666 3.615598 3.350710 4.874735 0.000000 5.013993 2.118887 5.524824 2.185696 7.979015 7.575414 7.072962 3.340459 3.019010 4.768836 5.661869 4.324306 5.477349 2.835197 3.915139 1.100608 6.454879 4.404532 4.797230 3.826483 6.494048 0.000000 4.429276 2.039942 6.420449 3.839035 8.224296 8.183326 7.490609 4.104233 3.303341 5.457903 6.063947 4.281188 5.573278 4.108127 5.097103 1.099769 6.407889 5.243212 6.092158 5.098964 7.302287 1.820647 0.000000 4.886040 2.134128 4.966813 2.901033 7.379087 6.937506 6.464806 2.930760 2.732367 4.225653 5.106722 4.001449 5.019669 2.736415 3.439152 1.105551 6.000089 3.461158 4.490582 3.512407 5.894322 1.807419 1.811987 0.000000 0.4420930 0.3411812 0.1975288 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 31971 LenC2= 5749 LenP2D= 19554. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 2.61D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -790.568137484044 -790.012310411968 0.555827072077 -788.000288798913 2.012021613054 -790.703508475567 -2.703219676654 -790.862347664497 -0.158839188930 -790.851162468982 0.011185195515 -790.915382910073 -0.064220441091 -790.939638024458 -0.024255114385 -790.939889893138 -0.000251868680 -790.940077259797 -0.000187366659 -790.940085145598 -0.000007885800 -790.940089465924 -0.000004320326 -790.940093380269 -0.000003914345 -790.940095699765 -0.000002319496 -790.940096638052 -0.000000938288 -790.940096670295 -0.000000032242 -790.940096674428 -0.000000004134 -790.940096674666 -0.000000000238 -790.940096674758 -0.000000000092 -790.940096674747 0.000000000011 -790.940096675 20 7.798136742902e+02 -4.034681469658e+03 1.369802054026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 402653184 MDV= 278452095 LenX= 278452095 LenY= 278420325 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.41233608e+00 -5.37647205e-02 5.93035682e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004181019 0.019272409 -0.002878372 -0.012897355 0.004511078 -0.003219722 0.023892932 -0.048001980 0.006664109 -0.037850910 -0.014608660 -0.065101493 0.072673566 0.068989884 0.003442350 0.017467673 -0.093798809 0.014147960 -0.071939931 0.015641312 -0.014121598 0.007840041 0.004337120 0.000191811 0.017967409 0.013273903 0.000535171 0.007749402 0.014555743 0.002806515 -0.018427653 0.014764233 -0.005033990 0.000429237 -0.013608525 0.000925689 0.021868062 -0.002284591 0.003827630 0.031429592 0.004875079 0.053242448 -0.004445133 -0.017390019 0.013378479 -0.009811214 0.014891625 -0.010455439 -0.004296259 -0.003473091 -0.000202277 0.000947174 0.005071885 0.003393183 0.000477542 0.003100078 -0.001220866 -0.002950434 0.000502136 -0.003501837 -0.022371605 0.019948380 -0.005154953 -0.003180874 -0.001169966 0.002434913 -0.006322223 -0.004472633 0.001210146 -0.004068023 -0.004926591 0.004690144 0.093798809 0.024279407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -790.968583315711 -790.968608731145 -0.000025415434 -790.968606682641 0.000002048505 -790.968608931281 -0.000002248641 -790.968609001106 -0.000000069825 -790.968609045357 -0.000000044251 -790.968609051845 -0.000000006488 -790.968609052249 -0.000000000404 -790.968609052263 -0.000000000014 -790.968609052271 -0.000000000008 -790.968609052 10 7.787158422922e+02 -3.998064593229e+03 1.352237554004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 402653184 MDV= 278452095 LenX= 278452095 LenY= 278420325 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= 15753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.840874 -18.821827 -18.821800 -18.820901 -18.779437 -14.232100 -10.034059 -10.033088 -10.020952 -9.998746 -9.993927 -9.974349 -9.964488 -9.964455 -9.910165 -1.126558 -1.021464 -1.015890 -0.975185 -0.966469 -0.844306 -0.790859 -0.769972 -0.720454 -0.704647 -0.686193 -0.640202 -0.612163 -0.591041 -0.530596 -0.526920 -0.510666 -0.499154 -0.489199 -0.471006 -0.457307 -0.450946 -0.436753 -0.428896 -0.420961 -0.407175 -0.396529 -0.389337 -0.381812 -0.371218 -0.363626 -0.343732 -0.330306 -0.325910 -0.307190 -0.290479 -0.283566 -0.280045 -0.267722 -0.264422 -0.254295 -0.231548 -0.227912 -0.156391 -0.113657 -0.069137 -0.065329 -0.052444 0.010879 0.028116 0.039286 0.042358 0.048059 0.057315 0.066752 0.078367 0.097546 0.121056 0.127480 0.130737 0.138947 0.142505 0.159001 0.160833 0.164965 0.172785 0.185026 0.201617 0.207382 0.212149 0.226831 0.231619 0.241139 0.249109 0.251799 0.263395 0.279452 0.287504 0.306499 0.316707 0.322699 0.325141 0.329261 0.341323 0.346167 0.363402 0.374145 0.378731 0.381713 0.395579 0.402053 0.408162 0.416550 0.427050 0.451737 0.461610 0.468051 0.490329 0.501433 0.516743 0.523253 0.525159 0.540149 0.551644 0.571384 0.587668 0.601553 0.642876 0.656500 0.667980 0.694380 0.708654 0.724096 0.731045 0.754426 0.782738 0.815034 0.838621 0.843083 0.866984 0.875666 0.886906 0.896994 0.932320 0.952800 0.988111 1.010601 1.016892 1.032658 1.044212 1.054622 1.081964 1.096020 1.109323 1.114207 1.144610 1.161740 1.215097 1.302634 1.314429 1.379377 1.525206 1.641954 1.674227 1.745521 1.800105 7.742658 22.221061 22.473256 22.494680 22.519942 22.558959 22.608007 22.610229 22.661617 22.734056 31.329299 41.427449 41.492898 41.513617 41.530548 41.542934 29.115552 29.116663 29.116958 29.115318 29.116753 22.047050 15.956357 15.955500 15.956654 15.952946 15.955677 15.957855 15.952189 15.954053 15.954531 2.462564 2.542863 2.530661 2.637411 2.830951 1.636504 1.401448 1.548711 1.440908 1.812063 1.535612 2.006237 1.550752 1.900352 1.914130 1.807083 1.777627 1.822419 1.648190 1.902950 2.389654 1.316165 1.463803 1.366276 1.335246 1.380775 1.269848 1.589635 1.669184 1.415099 1.686962 1.848621 1.752432 1.699183 1.904274 1.977713 1.657059 2.369680 1.021562 2.564128 1.822138 1.566523 2.358469 2.534579 1.970135 1.630735 1.788677 1.923525 1.951981 1.849171 0.875512 1.097354 1.374801 1.813656 1.933927 1.186559 1.364688 1.398361 1.844175 3.063791 1.407499 1.656464 1.422411 1.252706 1.226987 1.832872 2.228289 1.821945 2.115402 1.366547 1.511237 1.755058 1.336826 1.796016 1.587276 1.619019 1.797570 1.604904 1.724128 1.939764 1.974612 1.758691 2.129854 1.761008 1.908501 1.868472 1.663225 1.675942 2.452996 2.388108 2.207828 2.118817 1.643730 1.571701 1.286894 2.247480 2.079930 2.157525 2.481131 1.858641 2.741948 2.090254 2.841268 2.246102 2.274494 2.170588 2.230867 2.556102 2.482574 2.582633 2.385870 2.336447 2.401246 2.408020 2.417164 2.530465 2.597427 2.489009 2.650720 2.855522 2.902599 2.517047 2.599899 2.892248 2.823556 2.802953 2.816335 2.657743 2.890721 2.780606 2.761287 2.702574 2.879280 2.916243 2.816202 2.752129 2.892527 2.896394 2.959819 2.897767 3.950316 4.914203 5.159489 5.255698 5.379971 5.291079 3.460112 57.408084 57.397700 57.401290 57.407924 57.403795 57.384447 57.393510 57.393748 57.382209 80.065654 105.851769 105.844242 105.844845 105.840351 105.840523 7.787158422922D+02 PT9006S 2018-02-10T17:22:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O O O O N C C C C C C C C C H H H H H H H H 0.083209 -0.218544 -0.426814 -0.176668 -0.161042 -0.272615 0.053705 0.115518 0.423811 0.107427 0.230547 -0.494209 -0.349823 0.160681 -0.784899 -0.543728 0.297974 0.241422 0.298448 0.253143 0.403200 0.284762 0.243303 0.231192 0.00000 -14.23210 -10.03406 -10.03309 -10.02095 -9.99875 -9.99393 -9.97435 -9.96449 -9.96446 -9.91016 -1.12656 -1.02146 -1.01589 -0.97518 -0.96647 -0.84431 -0.79086 -0.76997 -0.72045 -0.70465 -0.68619 -0.64020 -0.61216 -0.59104 -0.53060 -0.52692 -0.51067 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21530 0.79013 1.38415 0.94077 1.32250 0.50826 0.18846 0.51053 0.02744 0.01233 0.01837 1.13229 0.85939 0.94514 0.88891 0.97099 1.23188 1.23799 0.13391 0.39144 0.43244 1.13230 0.85939 0.94774 0.90681 1.18482 1.05330 1.21687 0.33477 0.29310 0.46650 1.13255 0.85913 0.97557 0.88368 1.08744 1.21700 1.05832 0.31692 0.42012 0.27143 1.13276 0.85881 0.99301 0.93277 1.07073 1.13345 1.08202 0.28543 0.32255 0.37078 1.13271 0.85892 0.97908 0.95138 1.32129 0.88003 1.10005 0.45460 0.18949 0.40944 1.15963 0.83050 0.88897 0.65183 0.99453 0.94120 0.97823 0.14711 0.08599 0.29767 1.17425 0.81394 0.74211 0.45330 0.89307 0.88024 0.86075 -0.08811 -0.09035 0.24604 1.17448 0.81380 0.77638 0.33233 0.81010 0.91841 0.78419 -0.04491 -0.13095 0.13843 1.17444 0.81381 0.77218 0.37186 0.94532 0.79814 0.78439 0.06836 0.04075 0.16739 1.17421 0.81401 0.75294 0.34338 0.79045 0.92714 0.90609 -0.07446 -0.13221 0.20532 1.17442 0.81396 0.73073 0.76768 0.92799 0.78029 0.84690 0.18349 -0.02722 0.26047 1.17435 0.81396 0.75551 0.56175 0.95203 0.90569 0.76721 0.15844 0.09290 0.17091 1.17466 0.81378 0.79222 0.37010 0.77943 0.84368 0.82093 0.12150 0.09161 0.03992 1.17420 0.81427 0.72978 0.70471 0.94491 0.89588 0.89761 0.20402 0.17806 0.17967 1.17438 0.81426 0.75313 0.70661 0.70131 0.97449 0.95231 0.07680 0.19451 0.17648 0.50171 0.18973 0.50642 0.25545 0.49790 0.22507 0.50499 0.25228 0.43545 0.19251 0.50447 0.20397 0.51228 0.24015 0.51146 0.26311 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O O O O N C C C C C C C C C H H H H H H H H 0.081757 -0.224372 -0.395612 -0.222154 -0.182309 -0.276994 0.024336 0.114761 0.427742 0.063339 0.293122 -0.458705 -0.352746 0.152166 -0.723104 -0.524287 0.308564 0.238128 0.277028 0.242732 0.372046 0.291561 0.247573 0.225429 0.00000 -1.52806125e+00 1.87007788e-01 7.47507161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8839 0.4753 1.9000 4.3498 -108.5896 -101.9678 -105.2134 -0.8662 -9.8955 -1.4062 -3.3327 3.2891 0.0436 -0.8662 -9.8955 -1.4062 -104.7152 -126.3038 58.0620 0.5860 -14.4039 16.2772 11.5965 -40.3645 18.6970 10.0821 -2897.3196 -2315.2205 -432.1884 -52.4043 -295.8020 22.3293 277.4248 -208.4823 315.0909 -848.2553 -550.3074 -485.4357 89.0938 -88.8967 -4.3708 0 -790.9686091 8.318E-9 5.12E-5 -2.4777733,2.4453896,0.0323837,-0.6439861,-7.3570912,-1.0455058 C01 [X(C9H8Br1N1O5)] -1.5280612 0.1870078 0.7475072 @ 0.000004866 0.000017788 -0.000000573 -0.000032172 -0.000016570 -0.000022848 -0.000115543 0.000029204 -0.000057286 -0.000005941 -0.000003088 -0.000010944 -0.000138950 -0.000105368 0.000006263 0.000047764 -0.000112436 0.000010669 0.000149334 0.000271038 -0.000023864 -0.000025161 0.000001443 -0.000041811 0.000016046 -0.000041956 0.000003203 -0.000021753 -0.000046481 0.000060475 0.000064258 -0.000037020 0.000008827 0.000031856 0.000021364 0.000025143 -0.000020015 0.000023364 -0.000017855 -0.000014095 0.000011140 0.000012208 0.000008850 0.000016327 -0.000005476 0.000000956 -0.000003770 0.000023120 -0.000000466 0.000006389 0.000001217 -0.000002880 -0.000012869 0.000003781 0.000007383 -0.000008139 -0.000001121 -0.000002292 -0.000004459 -0.000003874 0.000056589 -0.000017846 0.000041403 0.000004701 0.000007537 -0.000011254 -0.000013402 0.000002768 0.000004259 0.000000065 0.000001640 -0.000003663 282.00399999999985 AuxInfo=1/0/N:15,16,13,14,12,11,8,10,9,1,7,4,3,5,6,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:24BrOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s5s6;;s2s8;s3s8;s7s10;s1s9;s11s12;s4s8;s14;s2;s13;s15;s15;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000250308 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H8BrNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.00399999999985 0 1 AuxInfo=1/0/N:15,16,13,14,12,11,8,10,9,1,7,4,3,5,6,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:24BrOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s5s6;;s2s8;s3s8;s7s10;s1s9;s11s12;s4s8;s14;s2;s13;s15;s15;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26367.inp" -scrdir="/scratch/" chk=000250308-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000281 0.000058 0.011237 0.003366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.791768e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.1425390302 177 411 177 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.00399999999985 AuxInfo=1/0/N:15,16,13,14,12,11,8,10,9,1,7,4,3,5,6,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:24BrOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s5s6;;s2s8;s3s8;s7s10;s1s9;s11s12;s4s8;s14;s2;s13;s15;s15;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.969105 0.000000 6.151623 4.913950 0.000000 5.665100 3.058842 3.942530 0.000000 5.408657 6.327673 4.165869 7.056877 0.000000 6.545319 6.418359 2.504265 6.192042 2.282699 0.000000 5.335475 5.629725 2.883370 5.977402 1.282876 1.334340 0.000000 4.278430 2.508555 2.414697 2.399509 4.849670 4.238435 3.807530 0.000000 2.935393 1.368128 3.712348 2.981344 5.036983 5.057741 4.276494 1.434350 0.000000 4.783257 3.763019 1.368535 3.561321 3.673647 2.808562 2.505794 1.430760 2.464267 0.000000 4.219655 4.188983 2.441515 4.737344 2.369769 2.382189 1.443979 2.480248 2.832821 1.436627 0.000000 1.943873 2.346747 4.207803 4.323668 4.156829 4.804396 3.727673 2.489245 1.443096 2.839549 2.423180 0.000000 2.889043 3.640295 3.734298 5.039532 2.770340 3.661161 2.455677 2.875707 2.465879 2.483723 1.418143 1.387082 0.000000 5.497941 3.083894 2.838611 1.266429 6.177471 5.166560 5.031704 1.514282 2.578990 2.535071 3.848015 3.880949 4.373022 0.000000 6.801878 4.400622 2.796312 2.422530 6.725449 5.283308 5.484377 2.629639 3.874313 3.127407 4.554087 5.096498 5.371151 1.517672 0.000000 4.343841 1.474776 5.393516 2.798782 7.502989 7.271107 6.669051 3.100223 2.521868 4.495343 5.243517 3.737547 4.938397 3.010735 4.062263 0.000000 3.014083 4.515737 4.604825 6.100640 2.415691 3.971729 2.644120 3.967830 3.467301 3.462478 2.166648 2.170952 1.092499 5.462653 6.438389 5.875917 0.000000 6.800556 4.585795 2.719789 3.288975 6.456951 5.020187 5.241515 2.789435 3.984785 3.068702 4.397194 5.083876 5.254548 2.190879 1.102105 4.286832 6.278331 0.000000 7.383616 5.195171 2.458797 2.961877 6.599133 4.898403 5.322345 3.108736 4.487636 3.203669 4.612843 5.571476 5.627394 2.153057 1.104730 5.024940 6.650226 1.769088 0.000000 7.467891 4.808511 3.885862 2.561962 7.815549 6.377139 6.581033 3.494313 4.564575 4.188329 5.607267 5.898079 6.328527 2.142496 1.102729 4.143514 7.411006 1.817730 1.792123 0.000000 6.519048 5.693236 1.042153 4.936168 3.531536 1.551989 2.287098 3.260199 4.404240 1.940129 2.413483 4.606875 3.827047 3.863806 3.796240 6.307386 4.505665 3.615598 3.350709 4.874735 0.000000 5.013993 2.118887 5.524824 2.185695 7.979015 7.575414 7.072961 3.340458 3.019010 4.768836 5.661869 4.324306 5.477349 2.835197 3.915139 1.100608 6.454878 4.404532 4.797230 3.826483 6.494048 0.000000 4.429275 2.039942 6.420450 3.839034 8.224296 8.183325 7.490608 4.104233 3.303341 5.457903 6.063947 4.281188 5.573278 4.108127 5.097103 1.099768 6.407888 5.243212 6.092158 5.098963 7.302287 1.820647 0.000000 4.886040 2.134129 4.966813 2.901032 7.379088 6.937506 6.464806 2.930759 2.732367 4.225653 5.106722 4.001450 5.019669 2.736416 3.439152 1.105551 6.000089 3.461159 4.490582 3.512407 5.894322 1.807419 1.811987 0.000000 C9H8BrNO5 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 0 282.00399999999985 AuxInfo=1/0/N:15,16,13,14,12,11,8,10,9,1,7,4,3,5,6,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:24BrOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s5s6;;s2s8;s3s8;s7s10;s1s9;s11s12;s4s8;s14;s2;s13;s15;s15;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4420930 0.3411811 0.1975288 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= 6216 NPrTT= 31971 LenC2= 5749 LenP2D= 19554. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 2.61D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -790.566414387339 -790.590115800919 -0.023701413580 -787.807532465064 2.782583335855 -790.621589501174 -2.814057036110 -790.478980807372 0.142608693802 -790.940006312555 -0.461025505183 -790.956016453803 -0.016010141248 -790.966493844789 -0.010477390985 -790.968187940781 -0.001694095992 -790.968543240919 -0.000355300138 -790.968610831921 -0.000067591002 -790.968620982705 -0.000010150784 -790.968627569301 -0.000006586596 -790.968633591727 -0.000006022426 -790.968636770180 -0.000003178453 -790.968637322730 -0.000000552550 -790.968637377251 -0.000000054520 -790.968637382915 -0.000000005664 -790.968637384298 -0.000000001383 -790.968637384432 -0.000000000134 -790.968637384447 -0.000000000015 -790.968637384442 0.000000000004 -790.968637384 22 7.787157947668e+02 -3.998064310216e+03 1.352237339035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021165. IVT= 114997 IEndB= 114997 NGot= 402653184 MDV= 278451807 LenX= 278451807 LenY= 278420037 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652763 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126913594. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 7.83D+02 1.79D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 4.91D+02 4.94D+00. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 2.22D+00 2.51D-01. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 3.07D-03 8.78D-03. 63 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 8.78D-07 8.64D-05. 16 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 9.10D-11 1.28D-06. 2 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 2.49D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.396 -18.373 200.357 -1.412 0.164 65.870 481.924 -80.295 480.641 -10.875 14.718 110.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1295.200S 2018-02-10T17:28:16.000+01:00 -18.84087 -18.82183 -18.82181 -18.82090 -18.77944 -14.23211 -10.03406 -10.03309 -10.02095 -9.99876 -9.99393 -9.97435 -9.96450 -9.96446 -9.91016 -1.12656 -1.02147 -1.01589 -0.97519 -0.96647 -0.84430 -0.79086 -0.76997 -0.72045 -0.70465 -0.68619 -0.64020 -0.61217 -0.59104 -0.53060 -0.52692 -0.51067 -0.49916 -0.48921 -0.47101 -0.45731 -0.45095 -0.43675 -0.42890 -0.42096 -0.40718 -0.39653 -0.38934 -0.38181 -0.37122 -0.36363 -0.34373 -0.33031 -0.32591 -0.30719 -0.29048 -0.28357 -0.28005 -0.26772 -0.26443 -0.25430 -0.23155 -0.22791 -0.15639 -0.11366 -0.06914 -0.06533 -0.05244 0.01088 0.02811 0.03925 0.04236 0.04803 0.05729 0.06675 0.07836 0.09755 0.12107 0.12747 0.13072 0.13895 0.14249 0.15900 0.16083 0.16497 0.17279 0.18500 0.20162 0.20739 0.21214 0.22676 0.23159 0.24110 0.24912 0.25171 0.26336 0.27944 0.28749 0.30650 0.31670 0.32266 0.32512 0.32927 0.34133 0.34617 0.36338 0.37414 0.37874 0.38171 0.39553 0.40205 0.40814 0.41657 0.42703 0.45175 0.46161 0.46804 0.49034 0.50142 0.51683 0.52326 0.52515 0.54015 0.55168 0.57139 0.58770 0.60154 0.64288 0.65652 0.66797 0.69438 0.70864 0.72411 0.73106 0.75442 0.78275 0.81504 0.83864 0.84308 0.86700 0.87567 0.88689 0.89699 0.93234 0.95280 0.98808 1.01057 1.01689 1.03262 1.04419 1.05461 1.08197 1.09599 1.10934 1.11421 1.14457 1.16170 1.21511 1.30263 1.31438 1.37938 1.52520 1.64194 1.67425 1.74553 1.80010 7.74272 22.22106 22.47325 22.49468 22.51994 22.55895 22.60801 22.61022 22.66161 22.73405 31.32929 41.42744 41.49290 41.51362 41.53055 41.54293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O O O O N C C C C C C C C C H H H H H H H H 0.081783 -0.224387 -0.395629 -0.222190 -0.182294 -0.276944 0.024378 0.114523 0.427908 0.063544 0.292762 -0.458536 -0.352811 0.152257 -0.723049 -0.524278 0.308597 0.238103 0.276987 0.242703 0.372034 0.291560 0.247574 0.225406 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O O O N C C C C C C C C C 0.081783 -0.224387 -0.023596 -0.222190 -0.182294 -0.276944 0.024378 0.114523 0.427908 0.063544 0.292762 -0.458536 -0.044215 0.152257 0.034743 0.240262 0.00000 -4.56524965e-01 1.31724554e+00 -9.92706336e-01 2.05396421e+02 -1.83733812e+01 2.00357172e+02 -1.41205218e+00 1.64019399e-01 6.58697346e+01 -5.6413 -0.0010 -0.0009 -0.0007 3.9537 5.5121 38.7553 63.5369 81.3319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7101 63.5232 81.3310 101.5954 116.6496 131.6232 133.5848 155.3447 171.3017 224.9174 238.2967 264.1094 276.0914 311.0724 314.0062 345.2736 369.2707 390.0009 426.4162 471.9971 496.1722 536.7361 584.4516 612.4113 643.8010 670.2494 689.3269 691.3629 754.5855 768.3972 843.2924 915.2768 918.3398 922.9221 971.1027 1015.5714 1047.2039 1080.5576 1110.2227 1144.3523 1153.8210 1205.0120 1226.4703 1298.4114 1307.4782 1356.2585 1373.0080 1376.7876 1388.2841 1433.9572 1443.3840 1450.8520 1458.2342 1465.0851 1493.6238 1544.3040 1587.0904 1601.8599 2694.2192 2990.3363 3000.1083 3093.2269 3105.1776 3120.4597 3140.1563 3187.7515 4.2147 8.7555 4.2884 5.8145 1.7734 3.1307 7.8220 5.6013 4.4537 2.8758 6.8464 6.7399 1.8433 2.4427 5.4796 10.8827 7.8552 5.3932 6.2678 6.8053 4.6645 4.4132 4.4946 5.6688 7.8524 10.2542 6.6486 8.4507 8.1936 8.1175 7.5708 1.3288 7.2552 1.0862 2.4156 1.8258 2.6997 6.0146 1.2502 5.2770 1.3895 2.6480 4.1095 7.0377 2.6083 5.7340 1.3579 3.9349 2.7031 1.0979 1.0799 1.2919 1.2505 1.0688 3.3006 4.9528 7.2036 4.6115 1.0696 1.0315 1.0355 1.0956 1.1010 1.1029 1.1059 1.0927 0.0037 0.0208 0.0167 0.0354 0.0142 0.0320 0.0822 0.0796 0.0770 0.0857 0.2291 0.2770 0.0828 0.1393 0.3183 0.7644 0.6311 0.4833 0.6715 0.8933 0.6766 0.7491 0.9046 1.2526 1.9176 2.7141 1.8614 2.3799 2.7488 2.8239 3.1721 0.6559 3.6050 0.5451 1.3422 1.1095 1.7443 4.1376 0.9079 4.0715 1.0899 2.2655 3.6421 6.9905 2.6271 6.2143 1.5082 4.3946 3.0696 1.3301 1.3255 1.6022 1.5668 1.3516 4.3384 6.9593 10.6906 6.9718 4.5746 5.4345 5.4911 6.1763 6.2550 6.3276 6.4251 6.5419 1.2241 0.1906 3.6280 1.8337 0.5501 1.0810 0.8049 12.2212 6.1402 1.8314 2.8736 1.3629 0.1774 4.6387 1.2754 4.5032 13.3863 10.1809 1.1309 1.9120 9.4983 24.0592 8.9177 13.3676 3.5809 27.8702 6.0147 2.7155 8.4624 57.5521 15.2176 0.5592 17.2146 147.4100 2.8357 9.4068 30.2138 14.4740 1.8545 346.9357 20.9297 87.7681 209.9850 355.8073 77.4716 107.3776 81.9156 31.6852 250.3999 46.2923 23.8664 48.4043 26.6958 42.1671 29.8031 120.7795 97.5397 224.3533 231.6710 35.8825 2.8197 6.7695 14.3525 14.7851 12.0304 10.6111 35 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.01 0.07 0.02 0.00 -0.12 0.01 -0.01 -0.01 -0.17 0.01 -0.04 -0.01 0.00 -0.08 0.00 -0.01 -0.07 0.00 0.00 -0.06 0.01 0.01 -0.01 0.01 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.10 0.00 0.29 0.04 -0.05 -0.26 0.00 0.00 0.02 0.26 0.04 0.29 0.00 -0.04 0.42 0.13 0.01 0.33 0.00 -0.02 -0.03 -0.02 0.03 -0.30 0.07 -0.09 -0.36 0.11 -0.13 -0.20 0.00 0.00 -0.05 0.00 0.01 0.02 0.00 -0.01 -0.38 -0.04 -0.11 0.12 0.00 0.00 0.47 0.00 0.00 -0.20 0.00 0.00 0.09 0.01 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.06 -0.01 -0.02 0.06 0.02 0.06 0.18 0.00 0.02 0.07 0.00 0.01 0.14 0.01 0.25 0.10 0.01 -0.10 0.12 0.08 0.07 0.40 0.00 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