Gaussian 09 GINC-KIMIK2034 CBGUSER 000250584 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 246.01649999999984 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,14,13,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,10.3,13.1,14.1/rA:28BrO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s2s4;s3s12s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4015.inp" -scrdir="/scratch/" chk=000250584.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250584 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 12 13 14 5 11 13 6 7 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 12 26 27 14 28 14 1.953 1.207 1.1915 1.4894 1.4893 1.3936 1.5425 1.5416 1.1282 1.5341 1.1058 1.1071 1.5348 1.1065 1.1054 1.535 1.1066 1.1079 1.535 1.1078 1.1064 1.1064 1.1068 1.5382 1.1119 1.1141 1.5339 1.1103 1.5574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 4 4 4 6 6 7 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 4 4 4 12 12 26 1 1 1 11 11 14 2 2 4 3 3 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 11 13 13 6 7 15 7 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 11 14 28 14 28 28 4 14 14 12 13 13 121.8988 123.616 114.0042 110.6609 110.3842 106.1468 111.2815 109.0446 109.1712 109.9064 110.7754 110.0024 109.9434 110.1711 105.9774 109.7428 110.0811 110.8292 110.1695 109.6826 106.2847 111.4775 109.6815 109.8446 109.9769 109.8595 105.8462 111.3694 109.8966 109.702 109.8556 109.9903 105.8802 111.3723 109.8519 109.8035 109.8574 109.8211 105.9925 105.0028 111.082 109.8179 113.4401 110.6173 106.9031 111.8248 107.1472 107.1795 105.5409 112.9279 112.1393 125.7849 127.6942 106.5142 126.5299 127.2258 106.2323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 11 13 13 13 5 5 5 13 13 13 5 5 11 11 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 1 1 11 11 28 28 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 6 7 15 6 7 15 12 26 27 12 26 27 2 14 2 14 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 1 14 28 1 14 28 1 14 28 3 13 3 13 3 13 3 12 3 12 -65.3881 58.2491 176.4327 106.1737 -130.1891 -12.0055 163.5056 40.5023 -77.5421 -8.8068 -131.8101 110.1455 7.2262 -173.6532 179.388 -1.4914 -179.2497 59.0568 -57.7765 57.6314 -64.062 179.1046 -62.8521 175.4544 58.621 178.8597 57.4437 -59.8479 -57.8631 -179.279 63.4293 62.5459 -58.8701 -176.1617 -55.8796 -177.9289 66.1333 66.3091 -55.7401 -171.678 -177.2518 60.699 -55.2389 56.4002 -65.571 178.4084 177.763 55.7918 -60.2288 -65.5791 172.4497 56.4291 55.2211 177.1659 -66.6446 177.0996 -60.9556 55.2339 -66.7833 55.1615 171.351 -55.4886 -177.4303 66.3669 66.5064 -55.4353 -171.6382 -177.3298 60.7285 -55.4743 -100.9391 15.2294 138.0728 20.5335 136.7019 -100.4546 140.6467 -103.1848 19.6586 -78.1569 103.0355 162.5267 -16.2809 39.1813 -139.6263 11.5714 -169.632 -167.527 11.2696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 30949 LenC2= 5878 LenP2D= 20159. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 1.60D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00401 0.00466 0.00484 0.00580 0.00628 0.00858 0.01843 0.01865 0.02320 0.02692 0.03689 0.03852 0.03929 0.04259 0.04402 0.04645 0.04767 0.04773 0.04816 0.05373 0.05508 0.05525 0.05766 0.05932 0.06538 0.06901 0.07639 0.07914 0.08067 0.08101 0.08119 0.08141 0.08258 0.08544 0.08723 0.09936 0.11966 0.12043 0.13352 0.13932 0.16045 0.16647 0.17485 0.21284 0.21706 0.23222 0.24593 0.24901 0.25031 0.25667 0.27252 0.27313 0.27731 0.27982 0.28296 0.28715 0.28954 0.29254 0.31311 0.32165 0.32315 0.32559 0.32827 0.32846 0.32857 0.32924 0.32955 0.32974 0.32978 0.32986 0.33068 0.33128 0.33372 0.33693 0.44944 0.81076 1.05529 RFO step: Lambda=-2.44860363D-08. 1 2 0.00031712 0.00000006 0.00000031 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.85279 2.38055 2.35310 2.79409 2.79844 2.62844 2.93258 2.92832 2.09512 2.92538 2.09748 2.08926 2.92615 2.09126 2.09783 2.92345 2.09105 2.09591 2.92452 2.09583 2.09113 2.09117 2.09737 2.91073 2.08235 2.09641 2.90607 2.07562 2.91474 2.14791 2.13440 2.00022 1.94819 1.95574 1.82617 1.94109 1.89116 1.89616 1.92746 1.91628 1.91036 1.90301 1.93142 1.87454 1.92738 1.91388 1.91664 1.92835 1.90088 1.87596 1.94635 1.91335 1.90491 1.92606 1.90863 1.86254 1.94493 1.90458 1.91483 1.90697 1.92670 1.86392 1.94113 1.92126 1.90806 1.92020 1.90776 1.86373 1.81939 1.94115 1.93616 1.96762 1.91315 1.88654 1.94156 1.86856 1.82207 1.82601 2.01635 1.98675 2.21792 2.21644 1.84882 2.21312 2.20514 1.86473 -1.21145 0.97884 3.03015 1.97118 -2.12172 -0.07041 2.92933 0.80428 -1.29610 -0.25041 -2.37546 1.80734 0.01316 -3.12465 -3.09062 0.05476 -3.09464 1.08952 -0.96409 0.99018 -1.10885 3.12073 -1.09281 3.09136 1.03775 3.09680 0.96781 -1.08983 -0.99221 -3.12119 1.10435 1.08779 -1.04120 -3.09884 -0.97232 -3.11065 1.13830 1.13464 -1.00369 -3.03793 -3.09043 1.05442 -0.97981 0.97617 -1.13125 3.11539 3.09661 0.98919 -1.04736 -1.12984 3.04593 1.00938 0.96199 3.09483 -1.14631 3.09301 -1.05733 0.98471 -1.14646 0.98639 3.02843 -0.96327 -3.09673 1.14520 1.14275 -0.99071 -3.03197 -3.09566 1.05407 -0.98719 -1.68117 0.33051 2.52911 0.42628 2.43795 -1.64663 2.52851 -1.74300 0.45560 -1.40907 1.75278 2.81203 -0.30930 0.59505 -2.52629 0.19038 -2.97134 -2.95499 0.16647 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00005 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00002 0.00001 -0.00006 -0.00004 -0.00004 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00011 0.00000 0.00013 0.00000 -0.00006 0.00005 0.00006 -0.00004 0.00002 0.00002 -0.00005 -0.00001 -0.00004 0.00005 0.00002 -0.00004 -0.00001 0.00002 0.00005 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 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3.85265 2.38053 2.35307 2.79407 2.79832 2.62831 2.93244 2.92838 2.09514 2.92548 2.09749 2.08925 2.92610 2.09125 2.09784 2.92346 2.09104 2.09591 2.92454 2.09581 2.09113 2.09116 2.09736 2.91072 2.08236 2.09641 2.90617 2.07564 2.91489 2.14787 2.13439 2.00026 1.94819 1.95561 1.82622 1.94110 1.89123 1.89619 1.92735 1.91640 1.91043 1.90296 1.93139 1.87455 1.92742 1.91376 1.91659 1.92841 1.90092 1.87599 1.94632 1.91334 1.90489 1.92606 1.90863 1.86258 1.94491 1.90462 1.91481 1.90695 1.92669 1.86395 1.94112 1.92125 1.90804 1.92021 1.90776 1.86377 1.81946 1.94111 1.93621 1.96761 1.91312 1.88650 1.94172 1.86865 1.82204 1.82597 2.01633 1.98661 2.21805 2.21631 1.84881 2.21318 2.20512 1.86470 -1.21084 0.97935 3.03066 1.97190 -2.12109 -0.06979 2.92939 0.80432 -1.29602 -0.25046 -2.37553 1.80732 0.01299 -3.12463 -3.09068 0.05489 -3.09468 1.08953 -0.96420 0.99031 -1.10866 3.12079 -1.09276 3.09146 1.03773 3.09684 0.96783 -1.08974 -0.99227 -3.12128 1.10434 1.08783 -1.04118 -3.09875 -0.97250 -3.11082 1.13810 1.13451 -1.00381 -3.03808 -3.09060 1.05427 -0.98000 0.97607 -1.13134 3.11525 3.09643 0.98902 -1.04758 -1.12992 3.04585 1.00926 0.96209 3.09494 -1.14618 3.09308 -1.05725 0.98481 -1.14633 0.98652 3.02859 -0.96322 -3.09668 1.14521 1.14283 -0.99063 -3.03192 -3.09556 1.05417 -0.98712 -1.68139 0.33044 2.52882 0.42605 2.43788 -1.64693 2.52821 -1.74314 0.45523 -1.40840 1.75314 2.81250 -0.30915 0.59566 -2.52599 0.19009 -2.97133 -2.95547 0.16630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.001588 0.000317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.013107e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 12 13 14 5 11 13 6 7 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 12 26 27 14 28 14 2.0388 1.2597 1.2452 1.4786 1.4809 1.3909 1.5519 1.5496 1.1087 1.548 1.1099 1.1056 1.5485 1.1066 1.1101 1.547 1.1065 1.1091 1.5476 1.1091 1.1066 1.1066 1.1099 1.5403 1.1019 1.1094 1.5378 1.0984 1.5424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 4 4 4 6 6 7 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 4 4 4 12 12 26 1 1 1 11 11 14 2 2 4 3 3 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 11 13 13 6 7 15 7 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 11 14 28 14 28 28 4 14 14 12 13 13 123.0664 122.2921 114.6039 111.623 112.0556 104.6318 111.2163 108.3554 108.6422 110.4352 109.7946 109.4556 109.0347 110.6625 107.4034 110.431 109.6573 109.8154 110.4862 108.9122 107.4847 111.5174 109.6269 109.1432 110.3551 109.3563 106.7155 111.4365 109.1243 109.7115 109.2611 110.3918 106.7946 111.2185 110.08 109.324 110.0192 109.3068 106.7841 104.2436 111.2195 110.934 112.7363 109.6154 108.0906 111.2432 107.0606 104.397 104.6226 115.5281 113.8325 127.0777 126.9926 105.9294 126.8022 126.3453 106.8413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 11 11 11 13 13 13 5 5 5 13 13 13 5 5 11 11 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 1 1 11 11 28 28 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 6 7 15 6 7 15 12 26 27 12 26 27 2 14 2 14 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 1 14 28 1 14 28 1 14 28 3 13 3 13 3 13 3 12 3 -69.4108 56.0836 173.6149 112.94 -121.5656 -4.0343 167.8382 46.0816 -74.2613 -14.3474 -136.1039 103.5532 0.7538 -179.0293 -177.0795 3.1374 -177.3099 62.4249 -55.2381 56.7329 -63.5323 178.8047 -62.6131 177.1217 59.4587 177.4337 55.4516 -62.4424 -56.8492 -178.8313 63.2747 62.3256 -59.6565 -177.5505 -55.7099 -178.2274 65.2196 65.0101 -57.5074 -174.0604 -177.0687 60.4139 -56.1391 55.9302 -64.8161 178.4985 177.4226 56.6763 -60.0091 -64.7349 174.5189 57.8334 55.1178 177.3209 -65.6786 177.2164 -60.5805 56.4199 -65.6872 56.5159 173.5163 -55.1915 -177.4298 65.615 65.4746 -56.7637 -173.7189 -177.3682 60.3936 -56.5616 -96.3238 18.9366 144.9072 24.4241 139.6845 -94.345 144.873 -99.8666 26.104 -80.7337 100.4268 161.1177 -17.7218 34.094 -144.7455 10.9082 -170.2455 -169.3085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.01649999999984 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,14,13,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,10.3,13.1,14.1/rA:28BrO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s2s4;s3s12s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.651548 0.000000 3.407667 3.022312 0.000000 3.656116 2.316505 3.508984 0.000000 4.815019 2.938883 4.914670 1.489372 0.000000 4.734855 3.898968 5.722634 2.493763 1.542533 0.000000 5.801751 4.121203 5.845822 2.488831 1.541614 2.546011 0.000000 6.236188 4.970652 7.150318 3.840880 2.518752 1.534050 2.968647 0.000000 7.078154 5.142121 7.247212 3.836545 2.516086 2.967793 1.534798 2.535691 0.000000 7.046345 5.742458 7.829236 4.334106 2.948008 2.536486 2.535501 1.534976 1.535009 0.000000 2.900612 3.576600 3.587478 1.489290 2.603920 3.180821 3.111050 4.596727 4.550065 4.920936 0.000000 1.952951 3.642746 2.438936 2.402072 3.815989 4.340056 4.544481 5.847355 6.000576 6.365749 1.538167 0.000000 3.668031 1.206986 2.467854 1.393627 2.541390 3.497474 3.664399 4.803903 4.923802 5.483516 2.418437 2.472631 0.000000 2.816616 2.486161 1.191508 2.366758 3.811724 4.592723 4.754839 6.042124 6.164487 6.687773 2.446050 1.533916 1.557386 0.000000 5.477518 2.482786 5.048575 2.103722 1.128199 2.188142 2.188999 2.780915 2.776790 3.336295 3.495246 4.477590 2.586475 4.089534 0.000000 4.328996 4.580601 5.877410 2.753572 2.193658 1.105759 2.838068 2.175590 3.398757 2.836273 2.879796 4.091289 3.921340 4.708366 3.115710 0.000000 4.374132 3.633435 5.440086 2.732180 2.184830 1.107132 3.505506 2.179531 3.969876 3.496477 3.492991 4.315099 3.358149 4.400897 2.511069 1.767030 0.000000 6.189083 4.032230 5.659314 2.724458 2.184562 3.505791 1.106507 3.972496 2.179698 3.495458 3.382401 4.659206 3.650138 4.685415 2.514739 3.843958 4.345827 0.000000 5.535104 4.786338 6.012154 2.754415 2.193233 2.833290 1.105366 3.388826 2.172611 2.824830 2.805217 4.326377 4.085046 4.882829 3.116661 2.678254 3.841456 1.769782 0.000000 6.509047 5.800027 7.837799 4.656643 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-0.01452 0.01386 -0.22531 -0.25112 -0.14110 0.04176 -0.09627 -0.05435 0.05231 -0.06629 -0.10325 0.00741 0.01093 -0.02114 0.02363 -0.01864 -0.03932 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21478 0.77438 1.35542 1.10637 1.19263 0.50974 0.32040 0.37329 0.02863 0.02657 0.02049 1.13244 0.85923 0.97383 0.83162 1.30161 1.05960 1.05142 0.41865 0.26000 0.29517 1.13249 0.85913 0.98465 0.83050 1.14711 1.21443 1.03306 0.20529 0.33754 0.32918 1.15925 0.83100 0.82097 0.72628 0.96217 1.02895 1.06788 0.12155 0.19371 0.26941 1.17438 0.81410 0.73163 0.57571 0.74508 0.93279 0.90338 -0.05840 0.11809 0.04283 1.17427 0.81420 0.72419 0.62435 0.88335 0.87956 0.90682 0.09414 0.12624 0.19507 1.17427 0.81421 0.72295 0.63534 0.87459 0.92316 0.87369 0.07571 0.21195 0.13512 1.17427 0.81425 0.72227 0.62527 0.85552 0.92324 0.88704 0.06623 0.20747 0.12737 1.17427 0.81424 0.72232 0.62387 0.86319 0.89302 0.90928 0.08836 0.14695 0.16604 1.17428 0.81428 0.72325 0.61894 0.90452 0.88780 0.87241 0.15848 0.14823 0.09664 1.17431 0.81423 0.73180 0.63551 0.86001 0.87363 0.90221 0.05288 0.13597 0.15055 1.17440 0.81396 0.71431 0.84087 0.90618 0.81003 0.87637 0.17025 0.07534 0.25988 1.17445 0.81409 0.78930 0.23146 0.89089 0.83451 0.80836 0.12370 0.11117 0.12132 1.17459 0.81380 0.79404 0.35925 0.90133 0.84610 0.73904 0.08198 0.04968 0.13101 0.50186 0.24811 0.51585 0.29454 0.51320 0.25410 0.51386 0.26304 0.51677 0.28103 0.51459 0.27805 0.51329 0.27834 0.51338 0.27948 0.51491 0.27903 0.51510 0.27601 0.51442 0.29075 0.50745 0.23870 0.51064 0.24249 0.50279 0.15854 4.8161 -3.1832 -3.4386 6.7195 -102.2234 -99.5853 -90.1237 5.8891 6.4175 -3.4046 -4.9126 -2.2745 7.1871 5.8891 6.4175 -3.4046 114.0408 65.5447 -18.9295 30.7331 12.9573 -14.7414 9.5911 16.7741 -11.2694 5.7334 -3882.0867 -1014.6246 -479.1535 -139.9536 69.6337 -182.4907 -8.5400 45.2731 20.7541 -802.9871 -660.3797 -248.4133 -2.3583 16.0234 -49.8325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.01649999999984 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,14,13,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,10.3,13.1,14.1/rA:28BrO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s2s4;s3s12s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718509 0.000000 3.531672 3.044374 0.000000 3.641364 2.373671 3.538089 0.000000 4.827792 2.950516 4.919362 1.478570 0.000000 4.824081 3.978739 5.834504 2.507085 1.551854 0.000000 5.872788 4.084613 5.822810 2.511603 1.549601 2.559302 0.000000 6.348784 5.004914 7.238503 3.864179 2.546025 1.548046 2.988519 0.000000 7.176903 5.088059 7.228656 3.867069 2.544441 2.989016 1.548452 2.553688 0.000000 7.190540 5.744659 7.888388 4.372355 2.981445 2.558617 2.558190 1.547023 1.547590 0.000000 2.967309 3.630682 3.629099 1.480872 2.601627 3.245404 3.137147 4.675830 4.602248 5.008557 0.000000 2.038809 3.692978 2.491931 2.384938 3.806789 4.418973 4.554756 5.933940 6.035945 6.453767 1.540292 0.000000 3.700123 1.259732 2.491200 1.390909 2.513597 3.548185 3.615641 4.832973 4.881975 5.491287 2.417177 2.473534 0.000000 2.891603 2.510825 1.245204 2.343343 3.775005 4.653947 4.704865 6.088398 6.127078 6.713613 2.435852 1.537828 1.542412 0.000000 5.424297 2.426764 4.987084 2.059987 1.108690 2.172802 2.174584 2.787138 2.787275 3.349012 3.453184 4.416217 2.505075 3.996278 0.000000 4.508844 4.702118 6.057139 2.786512 2.192449 1.109937 2.832914 2.179261 3.396421 2.834461 2.982948 4.231421 4.011860 4.828961 3.094713 0.000000 4.419132 3.748617 5.574408 2.723608 2.184834 1.105586 3.512754 2.196956 3.989860 3.520390 3.534330 4.381274 3.429660 4.477819 2.495715 1.785594 0.000000 6.213824 3.942155 5.557575 2.734982 2.186243 3.515854 1.106645 3.991778 2.195863 3.519974 3.367079 4.614415 3.551985 4.571273 2.502983 3.838720 4.347608 0.000000 5.655363 4.797514 6.048995 2.792927 2.190877 2.830628 1.110126 3.391404 2.178162 2.829603 2.863081 4.381263 4.076458 4.883142 3.096215 2.651804 3.834818 1.787529 0.000000 6.650972 5.858695 7.966980 4.680446 3.505709 2.184405 3.990739 1.106537 3.515344 2.192849 5.338293 6.538373 5.651295 6.811208 3.797808 2.493698 2.535179 5.037648 4.213407 0.000000 6.830514 4.756264 7.324683 4.162823 2.820515 2.180055 3.405886 1.109106 2.838580 2.181921 5.234759 6.376937 4.870022 6.267237 2.605083 3.091219 2.501748 4.231128 4.078311 1.777784 0.000000 7.637516 4.844430 7.311595 4.162519 2.815598 3.401885 2.180134 2.835470 1.109064 2.181153 5.163463 6.473590 4.917702 6.303595 2.601443 4.078750 4.223568 2.503005 3.090630 3.846430 2.670117 0.000000 7.961531 5.980019 7.952829 4.685805 3.504678 3.992606 2.185883 3.515617 1.106579 2.193849 5.229901 6.697655 5.723630 6.871432 3.798126 4.221135 5.037076 2.532130 2.495692 4.360020 3.848734 1.778696 0.000000 8.246759 6.584075 8.898261 5.414928 3.979521 3.516871 3.516305 2.189374 2.189095 1.106599 6.110596 7.546858 6.460498 7.746641 4.160818 3.843543 4.360698 4.359611 3.838603 2.538083 2.498028 2.497684 2.537049 0.000000 7.074190 6.331301 8.135134 4.605705 3.408398 2.844175 2.842648 2.182077 2.182352 1.109879 4.914160 6.407863 5.872423 6.915376 4.049746 2.669365 3.855103 3.852580 2.662661 2.501505 3.094655 3.094146 2.503240 1.779245 0.000000 2.905773 4.400933 4.521646 2.142075 2.835792 2.939335 3.358314 4.348933 4.642933 4.724084 1.101931 2.213308 3.251517 3.331139 3.834482 2.338918 3.250441 3.880859 2.866041 4.823216 5.083374 5.346053 5.272466 5.822808 4.449279 0.000000 3.870578 4.202748 4.086489 2.144210 3.019293 3.880636 3.001921 5.137320 4.512895 5.143372 1.109372 2.179560 3.052969 3.022156 3.880542 3.570820 4.389751 3.002254 2.549184 5.876586 5.729836 5.148162 4.926219 6.225283 4.971972 1.790014 0.000000 2.544945 4.580684 2.790008 3.320471 4.712850 5.381833 5.226782 6.871408 6.751536 7.250115 2.244349 1.098371 3.392468 2.221790 5.360195 5.084026 5.427647 5.166498 4.916920 7.477649 7.367973 7.248595 7.290799 8.351865 7.110323 2.849412 2.430531 0.000000 0.8928296 0.2732506 0.2364338 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= 166 166 166 167 167 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 30949 LenC2= 5871 LenP2D= 20086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 1.70D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -606.929909467305 -606.425273774609 0.504635692696 -606.900472028417 -0.475198253808 -607.146198820700 -0.245726792283 -607.232222039337 -0.086023218637 -607.258378013778 -0.026155974441 -607.264218501291 -0.005840487513 -607.265015588095 -0.000797086805 -607.265049516450 -0.000033928354 -607.265051943740 -0.000002427291 -607.265052161551 -0.000000217811 -607.265052174493 -0.000000012942 -607.265052175659 -0.000000001166 -607.265052175685 -0.000000000026 -607.265052175705 -0.000000000020 -607.265052176 15 5.959520993684e+02 -3.195820025513e+03 1.099815038634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 939524096 MDV= 836233985 LenX= 836233985 LenY= 836204983 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.89481166e+00 -1.25238190e+00 -1.35286072e+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 26 27 28 35 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006524335 -0.018723958 0.014031605 0.006718405 0.061483289 0.049503693 -0.075683372 0.036659979 0.011625157 -0.004469353 -0.010472125 0.000397167 -0.011803471 0.006638961 -0.000861530 -0.003765200 0.000304809 0.007487025 -0.001032759 0.006649773 -0.001722389 0.004737870 -0.004766395 0.005953414 0.006057998 0.002623956 -0.006249772 0.008094262 -0.000425656 0.000800698 0.010843661 0.002310677 -0.004126510 0.003242333 0.008052047 -0.022260910 -0.003506782 -0.051583413 -0.043151542 0.076592621 -0.029765309 -0.011636575 -0.002757188 -0.009930109 -0.006344771 0.001349214 -0.000766573 -0.002909953 -0.000482084 0.001574049 -0.000548905 -0.001058062 0.000677820 0.001026227 0.000131133 -0.003478819 0.000528419 -0.000048025 -0.000566127 0.000300298 -0.000737128 0.001449003 -0.000645419 -0.001101708 0.000110948 0.001482204 0.000325368 -0.000026123 -0.000693500 0.000600275 0.000235364 0.000212132 -0.001464540 -0.001368849 -0.001140856 -0.004106201 0.004332382 0.000011333 -0.002341634 -0.000884493 0.002499881 0.002188705 -0.000345110 0.006433379 0.076592621 0.017978863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -607.277165810259 -607.277181850114 -0.000016039856 -607.277180618859 0.000001231255 -607.277182019479 -0.000001400619 -607.277182076266 -0.000000056787 -607.277182082279 -0.000000006013 -607.277182084718 -0.000000002439 -607.277182084938 -0.000000000220 -607.277182084936 0.000000000002 -607.277182085 9 5.954675360506e+02 -3.181754802732e+03 1.093056868363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 939524096 MDV= 836233985 LenX= 836233985 LenY= 836204983 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= 14365 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795102 -18.751847 -14.058679 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0.463381 0.472240 0.476861 0.509139 0.511567 0.518447 0.543578 0.554866 0.629980 0.647965 0.672191 0.700231 0.710165 0.720767 0.756400 0.766654 0.792848 0.815547 0.831084 0.839195 0.873415 0.896226 0.914043 0.933664 0.948299 0.963842 0.993162 1.003774 1.005965 1.024609 1.071916 1.083568 1.093917 1.102004 1.120932 1.151604 1.185251 1.191121 1.196473 1.208271 1.237653 1.340624 1.382210 1.420677 1.526733 1.653261 1.677943 6.539973 22.343767 22.457305 22.504636 22.520289 22.580139 22.584963 22.601506 22.649043 22.658449 22.665909 31.495333 41.506498 41.545907 29.116473 29.117459 22.045576 15.955043 15.956148 15.957235 15.957500 15.958980 15.957419 15.957416 15.958263 15.958287 15.958454 2.591371 2.514031 2.046442 1.182306 1.162070 1.202959 1.406920 1.566948 1.631158 1.436894 1.359442 1.534519 1.361380 1.441984 1.252857 1.174968 1.221721 1.345119 0.990849 1.151603 1.735398 1.299425 1.719841 1.231141 1.657687 2.001892 1.178812 1.251401 1.693561 1.232752 1.205494 1.188136 1.276845 1.356562 0.994112 0.758894 2.194450 1.977996 2.349577 1.890359 1.676904 1.853597 0.570275 0.838502 0.544176 1.587232 1.102502 1.120294 0.975849 1.044232 1.108674 1.170330 1.118482 0.950786 1.476924 1.965579 1.431619 1.431150 1.536740 1.359232 1.481153 1.464087 1.585709 1.381382 1.198927 1.416900 1.375735 1.230568 2.046521 1.509197 1.332952 1.249841 1.626163 1.157800 1.353980 1.639944 1.773324 1.865020 1.903195 1.593436 1.928329 1.480296 1.586486 1.697965 1.751805 1.836708 1.450976 2.097135 1.681895 1.865847 1.969488 2.173935 1.734507 1.533620 2.904608 2.376687 2.252269 2.142162 2.145616 2.133471 2.012987 3.270959 1.956979 1.952215 2.075297 1.747123 1.961047 2.188410 2.054889 2.451408 2.410973 2.737554 2.699382 2.678943 2.693038 2.673983 2.850578 3.013859 2.966037 3.092678 2.936110 3.015029 3.089843 2.774476 2.966651 2.720055 2.603667 2.946937 2.694077 2.722706 2.701627 2.692792 2.733363 2.611881 2.699529 2.846105 2.947919 3.092140 2.860816 3.648550 5.116143 5.184510 3.166331 57.411012 57.420686 57.412442 57.387114 57.407410 57.412671 57.378823 57.372168 57.377035 57.387544 80.072629 105.843826 105.843835 5.954675360506D+02 PT1868.500S 2018-02-10T09:50:59.000+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 25 26 27 28 Br O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.077310 -0.183575 -0.073370 -0.181175 0.020396 -0.422208 -0.440964 -0.402933 -0.401557 -0.398815 -0.331111 -0.641596 0.100746 0.109173 0.250032 0.189607 0.232704 0.223103 0.202205 0.207355 0.208367 0.207139 0.206061 0.208884 0.194833 0.253847 0.246874 0.338666 0.00000 -9.99285 -9.97811 -9.95441 -9.91296 -9.90965 -9.90680 -9.90507 -9.90333 -0.99337 -0.96072 -0.89505 -0.79093 -0.76352 -0.71720 -0.68605 -0.68186 -0.65720 -0.59181 -0.56493 -0.54313 -0.51254 -0.50533 -0.46997 -0.46504 -0.44006 -0.42996 -0.40954 -0.40765 -0.39876 -0.39425 -0.38061 -0.37884 -0.36657 -0.36454 -0.35026 -0.34511 -0.32689 -0.31757 -0.31497 -0.29292 -0.28746 -0.28204 -0.27025 -0.26529 -0.25287 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79510 -18.75185 -14.05868 -10.02154 -10.01327 -9.99285 -9.97811 -9.95441 -9.91296 -9.90965 -9.90680 -9.90507 -9.90333 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0.40085 -0.69413 1.18446 -0.34233 -1.19435 0.00760 0.29479 0.74549 0.49911 0.16671 -0.07417 0.30184 -0.82295 -0.90863 0.38167 -0.03902 -0.19914 -0.30045 0.21687 -0.14268 -0.40581 -0.20270 -0.08916 -0.29613 -1.07723 0.54441 -0.00846 0.37642 0.39250 -1.36306 -1.20846 0.47268 0.28008 -0.24619 0.82033 -0.33566 0.00573 0.00970 -0.59426 0.78911 -1.39398 -0.64859 1.04115 -1.03033 -0.84505 -1.38162 0.22894 0.38570 -1.97242 0.31494 0.25130 -0.96984 -0.30634 -0.50749 -0.49548 -0.37955 -0.08731 1.93660 -0.92547 0.48077 0.11778 -0.08695 0.00438 -0.33663 -0.15612 -0.15368 0.02416 -0.11084 -0.06763 -0.05617 -0.06201 -0.09250 0.01551 -0.00307 0.01663 0.02298 -0.02445 -0.05137 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21673 0.77063 1.34754 1.11595 1.17459 0.51754 0.35370 0.37893 0.02891 0.02539 0.02089 1.13255 0.85914 0.97833 0.85671 1.30036 1.03652 1.03136 0.43381 0.27552 0.31596 1.13259 0.85905 0.98835 0.85735 1.12598 1.20653 1.01702 0.23730 0.34824 0.33988 1.15924 0.83101 0.82162 0.72181 0.97115 1.02861 1.06492 0.12148 0.18477 0.26945 1.17436 0.81410 0.73146 0.57170 0.74711 0.93891 0.90566 -0.06874 0.11648 0.04831 1.17430 0.81421 0.72392 0.63205 0.87826 0.87553 0.90488 0.09335 0.12934 0.19082 1.17429 0.81422 0.72288 0.64047 0.87009 0.91987 0.87041 0.08305 0.20061 0.13636 1.17430 0.81425 0.72235 0.63114 0.85002 0.92193 0.88343 0.06813 0.20259 0.12725 1.17430 0.81425 0.72236 0.63138 0.85582 0.89055 0.90844 0.08593 0.14724 0.16502 1.17430 0.81429 0.72296 0.62702 0.90128 0.88456 0.86828 0.15521 0.14710 0.09840 1.17429 0.81424 0.73335 0.63594 0.85712 0.89029 0.89856 0.04996 0.14253 0.14196 1.17448 0.81395 0.71938 0.83497 0.90522 0.79794 0.85287 0.15278 0.09485 0.25562 1.17450 0.81413 0.78860 0.23444 0.88192 0.82430 0.79994 0.12213 0.10428 0.12664 1.17466 0.81383 0.79394 0.37569 0.88727 0.83912 0.72722 0.07833 0.04081 0.14329 0.50899 0.23907 0.51407 0.30198 0.51327 0.25610 0.51357 0.26729 0.51469 0.29194 0.51420 0.27871 0.51270 0.28163 0.51273 0.28210 0.51429 0.28002 0.51457 0.27673 0.51322 0.29563 0.50998 0.22604 0.51080 0.23948 0.50595 0.15519 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.049191 -0.220252 -0.112287 -0.174060 0.020646 -0.416647 -0.432251 -0.395384 -0.395290 -0.393387 -0.338244 -0.602064 0.129120 0.125855 0.251940 0.183951 0.230633 0.219142 0.193367 0.207096 0.205671 0.205179 0.205684 0.208694 0.191149 0.263975 0.249721 0.338853 0.00000 1.98191823e+00 -1.40553450e+00 -1.44190528e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0375 -3.5725 -3.6650 7.1813 -102.7384 -100.6816 -89.9058 6.7490 6.4786 -3.1283 -4.9632 -2.9063 7.8695 6.7490 6.4786 -3.1283 121.3681 59.8525 -20.7447 34.0577 8.8204 -14.4790 10.0805 15.6053 -12.6616 4.2976 -3958.4168 -1036.0736 -483.9143 -124.7052 62.2537 -175.6284 3.3485 42.5425 31.9693 -825.6848 -671.7553 -249.3986 4.1198 14.7081 -47.6749 0 -607.2771821 7.269E-9 1.963E-5 -3.6899828,-2.1607922,5.8507749,5.0177459,4.816708,-2.3257962 C01[X(C10H14Br1N1O2)] 1.9819182 -1.4055345 -1.4419053 @ -0.000004733 0.000010972 -0.000014555 -0.000018340 -0.000003321 0.000003499 0.000015255 -0.000008688 0.000016860 -0.000051100 -0.000003752 0.000001097 0.000015275 -0.000011068 0.000039563 -0.000059593 0.000010175 -0.000033816 0.000025687 -0.000004666 -0.000024555 0.000027990 0.000005684 0.000011261 -0.000015707 0.000012277 -0.000002181 0.000006170 -0.000006410 -0.000007914 0.000011325 0.000046238 0.000020106 0.000014974 -0.000043682 0.000042510 0.000085879 -0.000023762 -0.000017791 -0.000038304 0.000031091 -0.000029101 0.000003067 0.000008703 0.000005412 0.000004437 -0.000007169 0.000001044 0.000008262 -0.000002211 -0.000000996 -0.000008259 0.000000737 0.000006960 -0.000004821 -0.000002437 0.000001398 -0.000002096 0.000001538 -0.000007564 -0.000000254 0.000001798 -0.000005426 0.000002808 -0.000005664 -0.000002028 -0.000004061 -0.000004542 -0.000001938 -0.000002381 -0.000000787 -0.000002480 -0.000003985 0.000000634 -0.000001248 0.000002363 -0.000003914 0.000002083 -0.000000707 -0.000003941 -0.000001912 -0.000009154 0.000006168 0.000001714 246.01649999999984 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,14,13,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,10.3,13.1,14.1/rA:28BrO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s2s4;s3s12s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000250584 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.01649999999984 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,14,13,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,10.3,13.1,14.1/rA:28BrO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s2s4;s3s12s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23376.inp" -scrdir="/scratch/" chk=000250584-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 000250584 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000487 0.000118 0.100317 0.032004 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.824328e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.9532321470 169 387 169 52 52 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.01649999999984 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,14,13,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,10.3,13.1,14.1/rA:28BrO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s2s4;s3s12s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718509 0.000000 3.531672 3.044374 0.000000 3.641364 2.373672 3.538088 0.000000 4.827792 2.950517 4.919363 1.478571 0.000000 4.824080 3.978740 5.834503 2.507086 1.551855 0.000000 5.872787 4.084613 5.822809 2.511603 1.549601 2.559303 0.000000 6.348784 5.004915 7.238503 3.864180 2.546025 1.548047 2.988520 0.000000 7.176902 5.088059 7.228656 3.867069 2.544440 2.989016 1.548452 2.553688 0.000000 7.190540 5.744658 7.888388 4.372354 2.981444 2.558617 2.558190 1.547022 1.547589 0.000000 2.967309 3.630682 3.629098 1.480872 2.601627 3.245404 3.137146 4.675830 4.602248 5.008557 0.000000 2.038808 3.692978 2.491930 2.384938 3.806790 4.418973 4.554756 5.933940 6.035945 6.453767 1.540293 0.000000 3.700122 1.259733 2.491199 1.390910 2.513598 3.548185 3.615641 4.832973 4.881975 5.491287 2.417177 2.473534 0.000000 2.891603 2.510825 1.245204 2.343343 3.775005 4.653947 4.704865 6.088398 6.127078 6.713612 2.435852 1.537827 1.542411 0.000000 5.424297 2.426765 4.987084 2.059988 1.108690 2.172802 2.174584 2.787139 2.787275 3.349011 3.453184 4.416217 2.505076 3.996278 0.000000 4.508844 4.702119 6.057139 2.786513 2.192449 1.109937 2.832915 2.179261 3.396421 2.834460 2.982948 4.231422 4.011861 4.828961 3.094713 0.000000 4.419132 3.748617 5.574408 2.723608 2.184834 1.105586 3.512754 2.196956 3.989860 3.520390 3.534330 4.381274 3.429660 4.477819 2.495715 1.785594 0.000000 6.213824 3.942155 5.557574 2.734982 2.186243 3.515855 1.106644 3.991779 2.195863 3.519974 3.367078 4.614415 3.551986 4.571272 2.502984 3.838720 4.347609 0.000000 5.655362 4.797514 6.048994 2.792927 2.190877 2.830629 1.110126 3.391405 2.178162 2.829603 2.863080 4.381263 4.076458 4.883141 3.096215 2.651804 3.834818 1.787529 0.000000 6.650972 5.858696 7.966979 4.680446 3.505709 2.184405 3.990740 1.106537 3.515344 2.192849 5.338293 6.538373 5.651295 6.811208 3.797808 2.493698 2.535179 5.037649 4.213408 0.000000 6.830513 4.756265 7.324683 4.162823 2.820515 2.180055 3.405887 1.109106 2.838580 2.181921 5.234759 6.376937 4.870022 6.267237 2.605083 3.091219 2.501748 4.231129 4.078312 1.777783 0.000000 7.637516 4.844431 7.311595 4.162520 2.815598 3.401886 2.180134 2.835471 1.109063 2.181153 5.163463 6.473591 4.917703 6.303595 2.601444 4.078750 4.223568 2.503006 3.090630 3.846431 2.670118 0.000000 7.961531 5.980019 7.952828 4.685805 3.504677 3.992607 2.185883 3.515617 1.106580 2.193850 5.229901 6.697655 5.723631 6.871432 3.798126 4.221135 5.037077 2.532130 2.495692 4.360020 3.848735 1.778695 0.000000 8.246759 6.584076 8.898261 5.414928 3.979521 3.516872 3.516306 2.189374 2.189095 1.106599 6.110596 7.546858 6.460498 7.746641 4.160818 3.843543 4.360698 4.359612 3.838604 2.538083 2.498028 2.497684 2.537050 0.000000 7.074189 6.331301 8.135134 4.605705 3.408398 2.844175 2.842648 2.182077 2.182351 1.109880 4.914159 6.407863 5.872423 6.915375 4.049746 2.669364 3.855103 3.852580 2.662661 2.501506 3.094655 3.094146 2.503240 1.779246 0.000000 2.905772 4.400933 4.521645 2.142075 2.835792 2.939335 3.358314 4.348933 4.642933 4.724084 1.101931 2.213308 3.251516 3.331139 3.834482 2.338919 3.250440 3.880859 2.866042 4.823216 5.083373 5.346053 5.272467 5.822808 4.449279 0.000000 3.870577 4.202749 4.086489 2.144210 3.019293 3.880636 3.001921 5.137321 4.512895 5.143372 1.109372 2.179561 3.052969 3.022156 3.880542 3.570820 4.389751 3.002254 2.549184 5.876586 5.729836 5.148162 4.926219 6.225284 4.971972 1.790014 0.000000 2.544945 4.580684 2.790008 3.320470 4.712850 5.381833 5.226782 6.871408 6.751535 7.250114 2.244349 1.098371 3.392468 2.221789 5.360195 5.084027 5.427647 5.166498 4.916920 7.477649 7.367973 7.248595 7.290799 8.351865 7.110322 2.849411 2.430530 0.000000 C10H14BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.01649999999984 AuxInfo=1/0/N:10,8,9,6,7,11,5,12,14,13,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,10.3,13.1,14.1/rA:28BrO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;s4;s1s11;s2s4;s3s12s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8928296 0.2732507 0.2364338 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= 30949 LenC2= 5871 LenP2D= 20086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 1.70D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -606.937060931936 -606.248840676527 0.688220255410 -606.821522336668 -0.572681660142 -606.965448017878 -0.143925681210 -607.259239379201 -0.293791361323 -607.264862507809 -0.005623128608 -607.275763911990 -0.010901404181 -607.276955274710 -0.001191362720 -607.277058696061 -0.000103421351 -607.277080943994 -0.000022247933 -607.277082218763 -0.000001274769 -607.277082414544 -0.000000195781 -607.277082442645 -0.000000028100 -607.277082447447 -0.000000004803 -607.277082447511 -0.000000000064 -607.277082447523 -0.000000000012 -607.277082448 16 5.954680505851e+02 -3.181755712758e+03 1.093057347578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746807. IVT= 106597 IEndB= 106597 NGot= 402653184 MDV= 299362793 LenX= 299362793 LenY= 299333791 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652731 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105648630. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.99D-15 1.15D-09 XBig12= 2.36D+02 5.95D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.99D-15 1.15D-09 XBig12= 7.97D+01 1.94D+00. 84 vectors produced by pass 2 Test12= 6.99D-15 1.15D-09 XBig12= 3.76D-01 7.23D-02. 84 vectors produced by pass 3 Test12= 6.99D-15 1.15D-09 XBig12= 2.04D-04 1.50D-03. 51 vectors produced by pass 4 Test12= 6.99D-15 1.15D-09 XBig12= 2.69D-08 1.57D-05. 4 vectors produced by pass 5 Test12= 6.99D-15 1.15D-09 XBig12= 2.32D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 6.99D-15 1.15D-09 XBig12= 6.04D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.578 4.092 130.734 -5.752 -0.843 106.675 229.451 16.032 259.643 -17.522 -24.480 200.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1406.100S 2018-02-10T09:57:02.000+01:00 -18.79509 -18.75184 -14.05867 -10.02153 -10.01326 -9.99284 -9.97811 -9.95441 -9.91295 -9.90965 -9.90679 -9.90506 -9.90332 -0.99337 -0.96071 -0.89504 -0.79092 -0.76351 -0.71719 -0.68605 -0.68185 -0.65720 -0.59180 -0.56493 -0.54313 -0.51253 -0.50533 -0.46996 -0.46503 -0.44005 -0.42995 -0.40954 -0.40765 -0.39876 -0.39425 -0.38060 -0.37883 -0.36657 -0.36453 -0.35026 -0.34511 -0.32688 -0.31757 -0.31497 -0.29292 -0.28746 -0.28204 -0.27024 -0.26528 -0.25287 -0.22522 -0.20746 -0.13864 -0.06601 0.00904 0.03064 0.03178 0.04687 0.05829 0.07608 0.08131 0.08920 0.09082 0.09965 0.10506 0.11087 0.12155 0.12352 0.13514 0.14527 0.15331 0.16210 0.17101 0.17433 0.18167 0.18558 0.18854 0.19652 0.19895 0.20746 0.21499 0.21840 0.22412 0.22858 0.24410 0.25851 0.26587 0.28421 0.28854 0.29104 0.30726 0.31309 0.33366 0.34178 0.34545 0.35263 0.35641 0.36066 0.37773 0.39168 0.39973 0.40208 0.40879 0.42273 0.43195 0.43544 0.45842 0.45983 0.46339 0.47226 0.47687 0.50914 0.51160 0.51845 0.54359 0.55487 0.63003 0.64798 0.67220 0.70027 0.71019 0.72077 0.75640 0.76664 0.79285 0.81557 0.83110 0.83921 0.87343 0.89625 0.91406 0.93366 0.94829 0.96385 0.99317 1.00376 1.00598 1.02463 1.07191 1.08355 1.09393 1.10201 1.12092 1.15161 1.18525 1.19112 1.19647 1.20827 1.23766 1.34064 1.38221 1.42067 1.52674 1.65327 1.67795 6.53999 22.34378 22.45731 22.50465 22.52030 22.58015 22.58497 22.60152 22.64905 22.65846 22.66591 31.49534 41.50650 41.54592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.049219 -0.220349 -0.112274 -0.174167 0.020833 -0.416508 -0.432429 -0.395529 -0.395126 -0.393335 -0.338397 -0.601933 0.129395 0.125744 0.251906 0.183901 0.230593 0.219162 0.193368 0.207111 0.205665 0.205128 0.205652 0.208683 0.191123 0.263981 0.249757 0.338825 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 Br O O N C C C C C C C C C C 0.049219 -0.220349 -0.112274 -0.174167 0.272738 -0.002013 -0.019899 0.017247 0.015654 0.006471 0.175341 -0.263108 0.129395 0.125744 0.00000 -1.67152918e+00 -1.60313213e+00 1.61823095e+00 1.57578096e+02 4.09152392e+00 1.30734121e+02 -5.75241378e+00 -8.43110610e-01 1.06675028e+02 -13.3194 -3.8184 -0.0006 -0.0005 0.0006 1.6476 27.5313 38.6390 65.4189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3081 36.7825 65.3503 77.9853 126.2984 145.8598 202.2913 218.2546 234.7784 291.3223 327.7714 331.5165 350.9120 423.6796 440.4577 465.2870 487.8381 535.7761 579.8509 636.4727 680.9257 736.9635 773.0122 787.5986 790.3242 842.1121 872.3897 895.4820 919.3460 943.8686 971.1406 1003.2171 1011.8145 1045.8634 1056.2431 1068.3766 1073.1671 1110.8110 1136.8371 1154.7424 1176.6490 1189.8570 1195.3139 1223.6964 1253.2821 1255.0868 1259.5202 1264.8160 1308.8456 1328.8016 1334.6892 1338.6835 1341.5886 1342.9659 1357.2491 1397.2233 1461.2250 1461.5750 1465.8983 1472.1442 1477.6418 1481.3500 1636.3980 1674.9050 2962.9380 2966.3734 2968.9151 2971.2576 2975.9564 2976.6186 3000.5010 3034.9968 3035.7133 3040.8827 3045.4519 3053.4202 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