Gaussian 09 GINC-KIMIK2107 CBGUSER 000154386 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.11739999999975 0 1 AuxInfo=1/0/N:19,22,17,18,20,21,10,11,14,15,8,9,12,13,5,4,7,16,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37BrOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s4;s5;s5;s8;s9;s7;s7;s2s12s13;s10;s11;s17s18;s14;s15;s20s21;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22901.inp" -scrdir="/scratch/" chk=000154386.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154386 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 6 16 37 4 5 6 8 9 10 11 7 14 15 12 23 13 24 17 25 18 26 16 27 16 28 20 29 21 30 19 31 19 32 33 22 34 22 35 36 1.8892 1.361 0.9726 1.4995 1.4546 1.3726 1.3728 1.3727 1.3949 1.395 1.4773 1.3836 1.3837 1.3949 1.0858 1.3949 1.0859 1.3948 1.0874 1.3948 1.0873 1.3948 1.0866 1.3948 1.0866 1.3949 1.0868 1.3949 1.0867 1.3949 1.086 1.3948 1.0861 1.0861 1.3949 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 16 4 4 5 3 3 8 3 3 10 1 1 3 6 6 14 4 4 12 4 4 13 5 5 17 5 5 18 8 8 16 9 9 16 7 7 20 7 7 21 2 2 12 10 10 19 11 11 19 17 17 18 14 14 22 15 15 22 20 20 21 2 3 3 3 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 5 6 6 8 9 9 10 11 11 3 7 7 14 15 15 12 23 23 13 24 24 17 25 25 18 26 26 16 27 27 16 28 28 20 29 29 21 30 30 12 13 13 19 31 31 19 32 32 18 33 33 22 34 34 22 35 35 21 36 36 108.897 120.6881 118.1632 121.1488 118.3593 118.3682 123.2725 120.0002 119.9987 120.0011 123.1708 113.2126 123.6166 119.1871 119.1811 121.6317 118.3663 122.151 119.4826 118.3612 122.1531 119.4857 119.9968 120.9758 119.0275 119.9939 120.9735 119.0326 119.9972 119.2835 120.7192 120.0054 119.6545 120.3401 119.1839 121.5152 119.3008 119.1843 121.5132 119.3025 120.0101 119.9926 119.9973 120.0073 120.004 119.9887 120.0102 119.9989 119.9909 119.9907 120.0038 120.0055 119.9988 120.0003 120.0008 119.9985 119.9988 120.0027 120.0027 119.9953 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 37 37 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 11 11 3 3 10 10 1 1 3 3 6 6 15 15 6 6 14 14 4 4 23 23 4 4 24 24 5 5 25 25 5 5 26 26 8 8 27 27 9 9 28 28 7 7 29 29 7 7 30 30 10 10 31 31 11 11 32 32 14 14 34 34 15 15 35 35 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 16 16 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 12 13 8 9 8 9 10 11 10 11 1 7 1 7 12 23 12 23 13 24 13 24 17 25 17 25 18 26 18 26 14 15 14 15 20 29 20 29 21 30 21 30 16 27 16 27 16 28 16 28 19 31 19 31 19 32 19 32 2 13 2 13 2 12 2 12 22 34 22 34 22 35 22 35 18 33 18 33 17 33 17 33 21 36 21 36 20 36 20 36 -0.0263 -179.9904 90.0004 -90.0568 -90.0304 89.9123 89.9951 -89.9857 -89.9732 90.0461 0.0559 -179.9635 -179.9751 0.0055 179.9602 0.0185 0.0204 -179.9213 -179.9509 -0.0183 -0.0111 179.9215 -179.9934 0.0653 -0.0127 -179.954 -179.996 -0.067 0.0233 179.9523 -90.0194 89.9921 89.9982 -89.9903 -179.9939 -0.0192 -0.0057 179.969 -179.992 0.0112 0.0198 -179.977 -0.0121 -179.9777 179.9312 -0.0344 -0.0065 179.9689 -179.941 0.0344 -0.0064 -179.9683 179.9361 -0.0258 -0.0148 179.9537 -179.9452 0.0233 -179.9689 -0.0047 -0.0038 179.9604 179.9784 0.0142 0.0032 -179.961 -0.0115 179.9761 -179.9867 0.0009 -0.0167 -179.9896 179.9801 0.0072 0.0148 -179.9701 179.9768 -0.0082 -0.0042 179.9807 -179.9728 0.0122 0.0143 179.9908 -179.9733 0.0032 -0.0001 -179.9766 179.9727 -0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 222 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 37 37 37 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= 13041 NPrTT= 66558 LenC2= 11618 LenP2D= 37569. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 251 RedAO= T EigKep= 5.73D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00608 0.00776 0.01084 0.01645 0.01831 0.01939 0.02022 0.02133 0.02150 0.02151 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02163 0.02167 0.02176 0.02183 0.02196 0.02200 0.02215 0.02232 0.02242 0.02268 0.02299 0.02329 0.02372 0.02421 0.02783 0.04337 0.11502 0.14755 0.15518 0.15879 0.15980 0.15999 0.15999 0.15999 0.16002 0.16003 0.16008 0.16015 0.16024 0.16032 0.16107 0.16937 0.19886 0.21428 0.21769 0.21982 0.22004 0.22030 0.22121 0.22401 0.23346 0.23646 0.23911 0.24303 0.24709 0.25075 0.26350 0.28496 0.31549 0.33971 0.35105 0.35134 0.35191 0.35204 0.35208 0.35224 0.35266 0.35268 0.35268 0.35270 0.35276 0.35310 0.35347 0.35498 0.37474 0.42178 0.42214 0.42380 0.42508 0.42825 0.43272 0.44173 0.45660 0.45949 0.46447 0.46466 0.46523 0.46594 0.46657 0.47094 0.48032 0.48457 0.49099 0.52474 0.52862 0.53171 0.54789 RFO step: Lambda=-1.34112065D-07. 1 2 3 0.00254131 0.00000285 0.00000000 0.00000168 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A58 A59 A60 A61 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 D90 3.77986 2.65473 1.86981 2.82464 2.84395 2.60292 2.68354 2.68994 2.68698 2.68824 2.80522 2.68750 2.69213 2.66274 2.06796 2.65787 2.06966 2.66549 2.06896 2.66713 2.07033 2.67656 2.07479 2.67241 2.06688 2.66493 2.06976 2.66438 2.06879 2.67367 2.07061 2.67343 2.07079 2.07074 2.67430 2.07052 2.67315 2.07053 2.07060 1.93591 2.01899 2.17248 2.09149 2.12151 2.09998 2.06054 2.11928 2.09484 2.06810 2.08881 1.96500 2.22901 2.13352 2.08074 2.06875 2.11479 2.08599 2.08238 2.11934 2.08129 2.08252 2.10721 2.08170 2.09421 2.10738 2.08239 2.09342 2.08767 2.09332 2.10219 2.08467 2.12119 2.07733 2.10620 2.08318 2.09380 2.10623 2.08071 2.09624 2.14454 2.03957 2.09905 2.09961 2.08848 2.09508 2.09846 2.08951 2.09521 2.08536 2.09895 2.09883 2.09996 2.08829 2.09493 2.09942 2.08772 2.09603 2.08560 2.09859 2.09895 0.02361 -3.12610 2.27816 -0.81077 -0.88632 2.30794 2.33126 -0.76254 -0.78859 2.40080 -0.21912 2.89132 2.89870 -0.27405 -3.10507 0.02841 -0.01499 3.11849 3.11739 -0.03348 0.02666 -3.12422 -3.11225 0.01773 -0.01774 3.11224 3.12001 -0.02316 0.02482 -3.11835 -0.81136 2.30995 2.35955 -0.80233 -3.13931 0.00540 0.02244 -3.11604 -3.14079 -0.00085 -0.01873 3.12122 -0.00550 3.13376 -3.13899 0.00027 -0.01750 3.12432 3.13338 -0.00798 0.00028 3.13545 -3.12962 0.00555 -0.01447 3.13141 3.12871 -0.00859 -3.13484 0.01514 0.00910 -3.12410 -3.13750 -0.00380 0.00388 3.13757 -0.01188 3.13384 3.12658 -0.01088 0.00443 3.13870 -3.13550 -0.00124 0.01048 -3.14139 -3.12466 0.00665 -0.00343 -3.13474 3.13386 0.00254 -0.00285 -3.13420 3.13460 0.00325 0.00654 3.13789 -3.12769 0.00366 0.00004 0.00003 0.00000 0.00001 -0.00007 -0.00013 0.00002 -0.00004 -0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00004 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 0.00009 0.00005 0.00007 -0.00004 -0.00003 0.00002 -0.00007 0.00005 -0.00008 0.00001 0.00008 0.00002 -0.00007 0.00006 -0.00004 0.00007 -0.00004 0.00003 0.00003 -0.00006 0.00091 0.00088 -0.00258 -0.00283 -0.00213 -0.00238 0.00290 0.00223 0.00248 0.00181 0.00067 -0.00031 0.00114 0.00015 -0.00010 -0.00013 0.00014 0.00011 0.00010 -0.00007 -0.00012 -0.00029 -0.00053 -0.00074 0.00013 -0.00008 0.00042 0.00059 -0.00024 -0.00007 -0.00192 -0.00169 -0.00099 -0.00076 -0.00010 -0.00002 -0.00033 -0.00025 0.00006 0.00002 0.00029 0.00025 -0.00006 -0.00003 -0.00003 0.00001 0.00002 -0.00009 0.00019 0.00008 0.00001 0.00003 0.00022 0.00024 0.00021 0.00018 0.00004 0.00001 -0.00008 -0.00004 -0.00011 -0.00008 0.00010 0.00007 0.00020 0.00017 0.00015 0.00013 0.00007 0.00005 -0.00007 -0.00016 -0.00003 -0.00012 -0.00004 0.00007 -0.00006 0.00005 -0.00007 -0.00018 -0.00003 -0.00014 0.00008 0.00005 0.00010 0.00007 -0.00012 -0.00009 -0.00003 0.00000 3.78021 2.65483 1.86982 2.82486 2.84362 2.60260 2.68361 2.68966 2.68704 2.68824 2.80519 2.68741 2.69215 2.66263 2.06795 2.65792 2.06967 2.66535 2.06896 2.66711 2.07031 2.67659 2.07478 2.67232 2.06686 2.66491 2.06973 2.66429 2.06879 2.67371 2.07060 2.67334 2.07078 2.07071 2.67424 2.07051 2.67315 2.07051 2.07057 1.93594 2.01924 2.17203 2.09170 2.12120 2.10016 2.06068 2.11961 2.09467 2.06797 2.08874 1.96485 2.22921 2.13367 2.08054 2.06881 2.11469 2.08594 2.08253 2.11929 2.08139 2.08247 2.10726 2.08176 2.09411 2.10746 2.08245 2.09328 2.08766 2.09339 2.10213 2.08464 2.12118 2.07736 2.10615 2.08327 2.09376 2.10623 2.08065 2.09631 2.14440 2.03966 2.09910 2.09968 2.08844 2.09505 2.09849 2.08944 2.09525 2.08527 2.09896 2.09891 2.09997 2.08821 2.09499 2.09938 2.08779 2.09599 2.08563 2.09862 2.09889 0.02452 -3.12522 2.27558 -0.81359 -0.88845 2.30557 2.33416 -0.76031 -0.78611 2.40261 -0.21845 2.89100 2.89984 -0.27389 -3.10516 0.02828 -0.01484 3.11860 3.11750 -0.03355 0.02653 -3.12451 -3.11278 0.01699 -0.01761 3.11216 3.12043 -0.02258 0.02458 -3.11843 -0.81328 2.30826 2.35856 -0.80309 -3.13941 0.00538 0.02211 -3.11629 -3.14073 -0.00082 -0.01844 3.12146 -0.00556 3.13373 -3.13902 0.00027 -0.01748 3.12423 3.13357 -0.00790 0.00029 3.13548 -3.12939 0.00579 -0.01426 3.13159 3.12876 -0.00858 -3.13492 0.01510 0.00899 -3.12418 -3.13740 -0.00373 0.00408 3.13774 -0.01173 3.13398 3.12665 -0.01083 0.00436 3.13854 -3.13553 -0.00135 0.01043 -3.14133 -3.12472 0.00670 -0.00350 -3.13492 3.13383 0.00240 -0.00277 -3.13414 3.13469 0.00332 0.00642 3.13780 -3.12772 0.00365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000017 0.008640 0.002541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.571689e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 6 16 37 4 5 6 8 9 10 11 7 14 15 12 23 13 24 17 25 18 26 16 27 16 28 20 29 21 30 19 31 19 32 33 22 34 22 35 36 2.0002 1.4048 0.9895 1.4947 1.505 1.3774 1.4201 1.4235 1.4219 1.4226 1.4845 1.4222 1.4246 1.4091 1.0943 1.4065 1.0952 1.4105 1.0948 1.4114 1.0956 1.4164 1.0979 1.4142 1.0937 1.4102 1.0953 1.4099 1.0948 1.4148 1.0957 1.4147 1.0958 1.0958 1.4152 1.0957 1.4146 1.0957 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 16 4 4 5 3 3 8 3 3 10 1 1 3 6 6 14 4 4 12 4 4 13 5 5 17 5 5 18 8 8 16 9 9 16 7 7 20 7 7 21 2 2 12 10 10 19 11 11 19 17 17 18 14 14 22 15 15 22 20 20 21 2 3 3 3 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 5 6 6 8 9 9 10 11 11 3 7 7 14 15 15 12 23 23 13 24 24 17 25 25 18 26 26 16 27 27 16 28 28 20 29 29 21 30 30 12 13 13 19 31 31 19 32 32 18 33 33 22 34 34 22 35 35 21 36 36 110.9197 115.6796 124.4741 119.8334 121.5537 120.3201 118.06 121.4258 120.0258 118.4934 119.6803 112.586 127.7131 122.2416 119.2175 118.5309 121.1685 119.5183 119.3116 121.4292 119.2492 119.3196 120.7344 119.2726 119.9896 120.7438 119.312 119.9442 119.6149 119.9381 120.4469 119.4427 121.5352 119.0221 120.6765 119.3572 119.9661 120.6783 119.216 120.1056 122.873 116.8586 120.2668 120.2987 119.6612 120.039 120.2331 119.7199 120.0466 119.4821 120.2612 120.2541 120.3187 119.65 120.0308 120.2877 119.6175 120.0935 119.4962 120.2403 120.2609 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 37 37 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 11 11 3 3 10 10 1 1 3 3 6 6 15 15 6 6 14 14 4 4 23 23 4 4 24 24 5 5 25 25 5 5 26 26 8 8 27 27 9 9 28 28 7 7 29 29 7 7 30 30 10 10 31 31 11 11 32 32 14 14 34 34 15 15 35 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 16 16 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 12 13 8 9 8 9 10 11 10 11 1 7 1 7 12 23 12 23 13 24 13 24 17 25 17 25 18 26 18 26 14 15 14 15 20 29 20 29 21 30 21 30 16 27 16 27 16 28 16 28 19 31 19 31 19 32 19 32 2 13 2 13 2 12 2 12 22 34 22 34 22 35 22 35 18 33 18 33 17 33 17 33 21 36 21 36 20 36 20 1.3528 -179.1125 130.529 -46.4535 -50.7821 132.2354 133.5713 -43.6902 -45.1827 137.5557 -12.5547 165.6603 166.0832 -15.7019 -177.9072 1.6278 -0.8588 178.6761 178.6135 -1.9185 1.5273 -179.0047 -178.3187 1.0159 -1.0164 178.3182 178.7632 -1.3272 1.422 -178.6684 -46.4874 132.3502 135.1922 -45.9701 -179.869 0.3094 1.2857 -178.5359 -179.9543 -0.0485 -1.0733 178.8325 -0.3148 179.5513 -179.8507 0.0154 -1.0026 179.0103 179.5297 -0.4574 0.0161 179.6479 -179.3138 0.318 -0.829 179.4168 179.262 -0.4922 -179.6131 0.8675 0.5215 -178.9979 -179.7653 -0.2178 0.222 179.7696 -0.6808 179.556 179.1397 -0.6234 0.2537 179.8341 -179.6512 -0.0709 0.6003 -179.9886 -179.0301 0.381 -0.1965 -179.6076 179.5569 0.1458 -0.1631 -179.5762 179.5991 0.1861 0.3749 179.7878 -179.2035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 336.11739999999975 AuxInfo=1/0/N:19,22,17,18,20,21,10,11,14,15,8,9,12,13,5,4,7,16,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37BrOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s4;s5;s5;s8;s9;s7;s7;s2s12s13;s10;s11;s17s18;s14;s15;s20s21;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.065512 0.000000 2.879397 5.604978 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5.521666 7.316935 9.191546 9.463961 2.172094 3.918150 9.923816 6.298642 7.916268 7.468925 1.095674 3.439066 2.180654 7.416468 8.002009 4.734086 7.957100 9.785725 10.247298 2.499347 5.012866 6.214569 8.914291 8.198927 0.000000 6.147392 10.602898 5.227381 6.565087 4.914321 4.680129 3.451929 7.000647 7.662551 4.832115 5.358841 8.362678 8.929321 3.919212 2.171483 9.237155 5.187574 5.674560 5.595956 3.439564 1.095678 2.180781 6.437680 7.658617 4.935901 5.817697 8.859611 9.806407 5.014352 2.500550 5.533679 6.320438 6.195889 4.348079 0.000000 6.485093 11.984628 6.355327 7.796552 6.227219 5.430009 3.945937 8.345409 8.843869 5.731718 7.078703 9.751594 10.182558 3.443712 3.442840 10.587949 6.163479 7.426915 7.008695 2.182933 2.182604 1.095712 7.801009 8.717796 5.353359 7.697554 10.290907 11.020624 4.347096 4.347366 6.138767 8.254653 7.577303 2.515360 2.516129 0.000000 6.664430 0.989463 6.200177 4.721108 7.064395 6.998559 8.430579 3.938056 4.417567 8.293973 6.912181 2.540911 3.243989 9.472315 8.949092 1.986253 9.236223 8.023178 9.124588 10.803028 10.347255 11.204943 4.656482 5.372240 8.642192 6.116308 2.385772 3.568865 9.342637 8.373991 10.199912 8.176468 10.020404 11.624902 10.860626 12.280773 0.000000 0.3041900 0.1815565 0.1244329 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= 241 242 243 243 243 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13041 NPrTT= 66558 LenC2= 11521 LenP2D= 37144. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 251 RedAO= T EigKep= 6.43D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 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= 242 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -858.199794938377 -858.310845446745 -0.111050508367 -858.498760689515 -0.187915242771 -858.162432460289 0.336328229226 -858.497124234834 -0.334691774544 -858.540091717253 -0.042967482419 -858.540201961150 -0.000110243898 -858.540245716505 -0.000043755355 -858.540248853868 -0.000003137363 -858.540249711667 -0.000000857799 -858.540249786019 -0.000000074352 -858.540249790433 -0.000000004414 -858.540249791090 -0.000000000657 -858.540249791129 -0.000000000039 -858.540249791127 0.000000000002 -858.540249791 15 8.467075042883e+02 -5.166016573259e+03 1.873615658082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=508330270. IVT= 211141 IEndB= 211141 NGot= 2818572288 MDV= 2318243397 LenX= 2318243397 LenY= 2318179955 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= 31626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.93800530e-01 6.69168194e-01 6.09679062e-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 25 26 27 28 29 30 31 32 33 34 35 36 37 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014822720 -0.027744073 0.000015788 0.028396751 -0.001979661 -0.016394976 0.009306623 -0.047071969 0.000206748 -0.055890940 0.011401393 0.001241260 -0.000473832 0.000137475 0.000015133 -0.005770199 0.036671092 0.000039628 0.030103708 0.000821499 0.000075243 0.018753956 0.000432350 0.020384010 0.021031260 0.000202065 -0.018531154 -0.000490516 0.003391518 -0.012591008 -0.000463055 0.003421437 0.012447685 -0.003430725 0.000142537 0.014320868 0.006869692 -0.000601167 -0.019017869 -0.010225834 -0.000637273 -0.018718493 -0.010211792 -0.000667920 0.018594175 -0.015207654 0.001001770 0.001949184 -0.001895652 0.004811880 -0.009156084 -0.001849366 0.004808962 0.009280067 -0.005876332 0.012112256 -0.000063092 -0.005854704 -0.000095196 -0.010938181 -0.005803075 -0.000062912 0.011041302 -0.013389404 -0.000454726 -0.000096861 -0.004806129 0.000067419 0.003447555 -0.004238105 0.000007633 -0.003520172 0.002011000 -0.004595078 -0.003627400 0.001996697 -0.004637484 0.003699197 0.005623562 -0.000548457 0.006708709 0.005726990 -0.000565853 -0.003011109 0.005340176 -0.000317474 -0.003354147 0.005346364 -0.000302352 0.003376649 -0.001610751 0.002843026 -0.005811047 -0.001623004 0.002844194 0.005776563 -0.003112818 0.006041283 -0.000003875 -0.003409416 0.000071770 -0.005715361 -0.003416537 0.000074277 0.005706418 -0.006722894 -0.000253035 0.000000390 0.010443232 -0.000771207 0.012224255 0.055890940 0.011753031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.572519391721 -858.572550666940 -0.000031275219 -858.572550233802 0.000000433138 -858.572550842318 -0.000000608516 -858.572550887695 -0.000000045377 -858.572550898191 -0.000000010496 -858.572550898506 -0.000000000315 -858.572550898535 -0.000000000029 -858.572550898567 -0.000000000031 -858.572550899 9 8.452082932313e+02 -5.112841138468e+03 1.847850515695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=508330270. IVT= 211141 IEndB= 211141 NGot= 2818572288 MDV= 2318243397 LenX= 2318243397 LenY= 2318179955 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= 31626 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797669 -9.973288 -9.959770 -9.930141 -9.928287 -9.923966 -9.917636 -9.913458 -9.913050 -9.912034 -9.911220 -9.910965 -9.910435 -9.910427 -9.910376 -9.910127 -9.909821 -9.909044 -9.908340 -9.907937 -9.906364 -0.975180 -0.801604 -0.783465 -0.776852 -0.755705 -0.718569 -0.691966 -0.683913 -0.678829 -0.677241 -0.673389 -0.641406 -0.581208 -0.568081 -0.551914 -0.547912 -0.543240 -0.537122 -0.497796 -0.495294 -0.473824 -0.456239 -0.434794 -0.427808 -0.416355 -0.408504 -0.404471 -0.397684 -0.392844 -0.386380 -0.381144 -0.377274 -0.375989 -0.361010 -0.357200 -0.342927 -0.331629 -0.328946 -0.326702 -0.316470 -0.307414 -0.303174 -0.301489 -0.297634 -0.294362 -0.283724 -0.250761 -0.242872 -0.234927 -0.231578 -0.227741 -0.225392 -0.211969 -0.182695 -0.086360 -0.050983 -0.046309 -0.044770 -0.037959 -0.034461 -0.018860 0.013499 0.028275 0.042583 0.056534 0.058128 0.090335 0.093899 0.096248 0.102321 0.103316 0.108687 0.128839 0.129959 0.132542 0.135691 0.139263 0.140940 0.146940 0.151912 0.158604 0.159716 0.162917 0.184426 0.184860 0.201596 0.201891 0.206555 0.211346 0.220161 0.223125 0.232790 0.237959 0.248304 0.257058 0.262956 0.272095 0.273811 0.278082 0.282900 0.300229 0.305323 0.309753 0.312853 0.317025 0.325236 0.335614 0.337565 0.338083 0.345769 0.350566 0.355929 0.357668 0.359441 0.359805 0.364628 0.369726 0.375992 0.382986 0.385968 0.388112 0.389425 0.397955 0.399816 0.404344 0.410077 0.412636 0.417690 0.422102 0.426722 0.430851 0.435543 0.439839 0.444696 0.448251 0.451744 0.458787 0.473209 0.477950 0.487934 0.490517 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.21460 0.77696 1.30473 1.03138 1.31747 0.47579 0.27633 0.53252 0.02117 0.01808 0.02912 1.13231 0.85944 0.94908 0.89866 1.03194 1.21283 1.20869 0.29433 0.42499 0.41770 1.17435 0.81383 0.74924 0.39245 0.90591 0.89547 0.79457 -0.06326 -0.22604 0.19390 1.17432 0.81386 0.74465 0.49117 0.88906 0.86556 0.85488 -0.11509 0.03115 -0.02482 1.17438 0.81381 0.74834 0.50305 0.84596 0.87694 0.86712 0.04439 -0.06873 -0.06858 1.17456 0.81374 0.73325 0.81308 0.88218 0.77973 0.83662 0.13361 0.05727 0.33023 1.17437 0.81388 0.75323 0.43145 0.88348 0.83027 0.88488 -0.20383 0.12855 -0.14466 1.17441 0.81394 0.75406 0.55126 0.91957 0.84136 0.84227 0.08368 0.20425 0.17435 1.17440 0.81397 0.75365 0.55771 0.91894 0.84622 0.84006 0.03901 0.19652 0.21745 1.17439 0.81394 0.75279 0.56300 0.82149 0.91685 0.86975 0.16529 0.09663 0.21386 1.17439 0.81397 0.75228 0.56107 0.84677 0.89980 0.86258 0.21119 0.05985 0.21578 1.17432 0.81414 0.74303 0.54067 0.91569 0.85859 0.86296 0.09921 0.18483 0.19580 1.17433 0.81411 0.74870 0.54273 0.92759 0.85558 0.84882 0.08551 0.18530 0.16722 1.17439 0.81400 0.75357 0.55460 0.92150 0.80420 0.88272 0.04195 0.21294 0.20418 1.17441 0.81395 0.75459 0.56308 0.92543 0.79927 0.87860 0.07880 0.21475 0.18176 1.17449 0.81403 0.77672 0.32739 0.75518 0.88425 0.88093 -0.01076 0.06723 0.05016 1.17441 0.81413 0.75463 0.52758 0.83689 0.90086 0.86846 0.20822 0.00674 0.13640 1.17441 0.81413 0.75459 0.52590 0.83008 0.90846 0.86670 0.12494 0.08822 0.14086 1.17442 0.81415 0.75512 0.54294 0.82822 0.91963 0.85190 0.15100 0.14414 0.06489 1.17441 0.81414 0.75487 0.52786 0.92020 0.80215 0.88323 0.03648 0.21048 0.10757 1.17441 0.81413 0.75524 0.52356 0.91639 0.80041 0.88944 0.01220 0.20038 0.14080 1.17443 0.81415 0.75589 0.54189 0.93842 0.79123 0.86885 0.14194 0.17447 0.03938 0.51556 0.21959 0.51495 0.23154 0.51556 0.22892 0.51512 0.23010 0.51317 0.26582 0.51115 0.23686 0.51395 0.23185 0.51553 0.22976 0.51593 0.25584 0.51595 0.25695 0.51574 0.25516 0.51583 0.25545 0.51564 0.25532 0.51567 0.25446 0.48449 0.16014 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 29 30 31 32 33 34 35 36 37 Br O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.001861 -0.429966 0.369582 0.275252 0.263315 -0.554277 0.448393 -0.359151 -0.357920 -0.387998 -0.397667 -0.389218 -0.349893 -0.364054 -0.384625 0.280397 -0.228323 -0.228287 -0.246408 -0.231384 -0.226957 -0.240646 0.264851 0.253506 0.255524 0.254773 0.221004 0.251984 0.254203 0.254704 0.228224 0.227106 0.229100 0.228720 0.229037 0.229872 0.355369 0.00000 -3.78693330e-01 3.86469951e-01 6.51259702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9625 0.9823 1.6553 2.1521 -121.8838 -133.9120 -129.0789 -7.3830 11.6912 -1.9245 6.4078 -5.6204 -0.7873 -7.3830 11.6912 -1.9245 -33.1762 123.0612 31.8922 -0.6462 -38.8255 57.0604 4.0491 22.7537 10.3304 -30.6198 -6192.6037 -3139.3835 -710.7140 -361.4762 129.3066 -256.2226 -43.6517 -181.9592 -99.5893 -1577.0551 -1101.7609 -628.8038 -133.4411 8.6307 -55.2655 0 -858.5725509 3.913E-9 2.657E-5 4.764026,-4.1786532,-0.5853728,-5.4890963,8.6921408,-1.4307857 C01 [X(C20H15Br1O1)] -0.3786933 0.38647 0.6512597 @ 0.000025986 -0.000039303 0.000012214 0.000033338 0.000009983 0.000019753 -0.000095096 0.000006723 -0.000007447 0.000022812 0.000022396 -0.000000640 0.000006277 -0.000086312 -0.000035943 0.000105692 0.000136721 -0.000032411 -0.000058323 -0.000032924 -0.000002841 0.000037480 -0.000010186 0.000013481 -0.000036156 -0.000039028 0.000018550 -0.000021729 0.000024544 0.000044996 0.000000352 0.000006975 0.000013777 -0.000028849 -0.000009239 0.000015078 0.000026078 -0.000005061 -0.000001847 0.000001397 0.000013034 -0.000021599 0.000003961 0.000005837 0.000009336 -0.000035005 0.000030694 -0.000051211 0.000011609 -0.000024565 0.000009121 -0.000015079 -0.000000654 -0.000005197 0.000007873 0.000022251 0.000018432 -0.000000257 0.000001618 0.000013070 -0.000003729 0.000001110 -0.000002776 0.000016435 -0.000003355 -0.000002913 -0.000006572 -0.000002288 0.000003834 -0.000001526 0.000009775 -0.000009466 -0.000006495 -0.000004295 -0.000012244 0.000002961 0.000000329 0.000001522 0.000002497 -0.000001072 -0.000012349 -0.000007260 0.000005952 0.000000016 -0.000006868 0.000006065 0.000002973 0.000011231 -0.000001627 -0.000005927 -0.000005666 -0.000003425 0.000006274 0.000007341 -0.000008016 0.000006764 -0.000007757 -0.000010032 0.000007686 0.000005554 0.000001614 -0.000002873 0.000001035 -0.000010873 0.000000286 0.000004460 -0.000006502 0.000005731 0.000002000 -0.000006863 -0.000015211 336.11739999999975 AuxInfo=1/0/N:19,22,17,18,20,21,10,11,14,15,8,9,12,13,5,4,7,16,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37BrOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s4;s5;s5;s8;s9;s7;s7;s2s12s13;s10;s11;s17s18;s14;s15;s20s21;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000154386 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H15BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.11739999999975 0 1 AuxInfo=1/0/N:19,22,17,18,20,21,10,11,14,15,8,9,12,13,5,4,7,16,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37BrOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s4;s5;s5;s8;s9;s7;s7;s2s12s13;s10;s11;s17s18;s14;s15;s20s21;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23999.inp" -scrdir="/scratch/" chk=000154386-Freq.chk nprocshared=12 mem=21GB #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 000154386 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000162 0.000044 0.056843 0.021869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.603926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.2098106964 251 583 251 75 75 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 37 37 37 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 0 0 0 0 0 0 0 0 0 336.11739999999975 AuxInfo=1/0/N:19,22,17,18,20,21,10,11,14,15,8,9,12,13,5,4,7,16,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37BrOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s4;s5;s5;s8;s9;s7;s7;s2s12s13;s10;s11;s17s18;s14;s15;s20s21;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.473201 0.000000 2.937098 5.741429 0.000000 3.269123 4.247597 1.494737 0.000000 4.340640 6.500011 1.504952 2.539431 0.000000 2.000216 6.648114 1.377406 2.542096 2.494917 0.000000 2.912947 8.100298 2.569510 3.938004 3.055759 1.484458 0.000000 3.330319 3.748345 2.544082 1.420065 3.713381 3.181435 4.540888 0.000000 4.347567 3.694566 2.531543 1.423455 3.043702 3.692286 5.046512 2.438140 0.000000 4.920680 7.662108 2.553053 3.730343 1.421889 3.074103 3.164914 4.995150 4.023967 0.000000 5.447084 6.357749 2.535959 3.022853 1.422555 3.679446 4.221869 3.974236 3.319445 2.444450 0.000000 4.409318 2.477830 3.839174 2.464401 4.877118 4.546972 5.937923 1.409064 2.819435 6.163649 4.927668 0.000000 5.219102 2.401778 3.831160 2.468268 4.388466 4.917822 6.333296 2.825536 1.406483 5.402337 4.420571 2.454620 0.000000 3.296519 9.130467 3.743772 5.055009 4.202555 2.545330 1.422162 5.682191 6.050033 3.933326 5.474664 7.035737 7.333655 0.000000 4.091649 8.656096 3.159907 4.525875 3.202150 2.509524 1.424617 5.030073 5.670001 3.377434 3.996339 6.429662 6.945369 2.446933 0.000000 5.240402 1.404822 4.338263 2.844010 5.148944 5.260780 6.706651 2.442144 2.435879 6.331309 5.115648 1.416376 1.414177 7.759075 7.267092 0.000000 6.326406 8.554382 3.847266 4.891303 2.461966 4.444582 4.351744 6.153511 4.983035 1.410515 2.821725 7.240875 6.272501 5.030746 4.249750 7.291007 0.000000 6.744251 7.414216 3.837042 4.378802 2.463414 4.882372 5.169000 5.360164 4.439155 2.822779 1.411383 6.225875 5.455916 6.307024 4.751835 6.269381 2.444055 0.000000 7.124597 8.453498 4.355556 5.161766 2.850987 5.197568 5.227993 6.313234 5.165963 2.450509 2.450347 7.275845 6.305220 6.124248 4.864765 7.273279 1.414845 1.414720 0.000000 4.621551 10.474508 4.954589 6.339978 5.159436 3.833943 2.461239 6.948941 7.341537 4.696403 6.319752 8.328733 8.657366 1.410220 2.822487 9.091702 5.524642 6.953649 6.609978 0.000000 5.216904 10.063990 4.530935 5.927555 4.386240 3.810492 2.463144 6.426702 7.032970 4.245528 5.096493 7.823399 8.332022 2.823592 1.409927 8.676029 4.829070 5.586123 5.468692 2.444388 0.000000 5.442033 10.901487 5.280363 6.714746 5.241567 4.334329 2.850225 7.273846 7.774303 4.835431 6.165379 8.680749 9.105158 2.450788 2.449624 9.504735 5.437379 6.642810 6.319453 1.415178 1.414569 0.000000 3.033001 4.638153 2.760392 2.178403 3.998795 3.003577 4.175025 1.094318 3.433243 5.259010 4.316359 2.166277 3.919806 5.324987 4.556000 3.430924 6.452331 5.710688 6.648589 6.508963 5.895953 6.758373 0.000000 4.800566 4.565055 2.733995 2.179263 2.811725 3.901550 5.098410 3.431764 1.095214 3.466560 3.181372 3.914616 2.164785 5.995653 5.734799 3.426248 4.287603 4.066969 4.553673 7.228342 7.015355 7.680176 4.340846 0.000000 4.502409 8.020471 2.761661 4.016975 2.177809 2.861445 2.809726 5.268754 4.364105 1.094846 3.436577 6.475870 5.757270 3.225808 3.385337 6.677532 2.175327 3.917538 3.441708 4.031820 4.163612 4.445719 5.481218 3.803579 0.000000 5.473961 5.647478 2.734289 2.768554 2.179431 3.929904 4.662992 3.391980 3.144329 3.437468 1.095571 4.196228 4.007258 6.011775 4.419988 4.461927 3.917233 2.176222 3.442058 6.927163 5.604710 6.760622 3.742958 3.336810 4.341939 0.000000 4.898833 2.745202 4.718352 3.455485 5.804291 5.264330 6.584248 2.176025 3.917291 7.122714 5.801729 1.097932 3.451324 7.670146 7.011259 2.188064 8.209928 7.096909 8.206714 8.926510 8.366628 9.241866 2.492738 5.012436 7.425121 4.982383 0.000000 6.151151 2.596519 4.717369 3.465724 5.082023 5.834140 7.219049 3.919112 2.187153 5.944259 5.043089 3.437993 1.093745 8.160419 7.848234 2.167251 6.668902 5.886975 6.653109 9.476723 9.210529 9.953446 5.013338 2.514954 6.304723 4.713368 4.344874 0.000000 2.963609 8.984976 3.976903 5.114511 4.627469 2.767484 2.179321 5.751026 5.997672 4.344013 5.991478 7.017284 7.215970 1.095268 3.440050 7.659861 5.523154 6.893108 6.700025 2.175159 3.918779 3.442185 5.488803 5.932020 3.478491 6.506269 7.664814 7.993622 0.000000 4.381706 8.105110 2.937216 4.137556 2.867357 2.705040 2.179569 4.543552 5.292414 3.407391 3.316101 5.892299 6.493529 3.438253 1.094755 6.745234 4.193375 4.114529 4.501351 3.917214 2.175966 3.441620 4.076943 5.449159 3.732249 3.579202 6.445882 7.412935 4.343693 0.000000 6.948745 9.489352 4.723691 5.822326 3.450645 5.142068 4.865970 7.118616 5.864578 2.172517 3.917366 8.220250 7.155849 5.272576 4.818663 8.235135 1.095720 3.438881 2.180480 5.585787 5.164363 5.537238 7.404638 5.078036 2.500013 5.012822 9.204502 7.484293 5.716934 4.949209 0.000000 7.615243 7.597791 4.708928 5.046339 3.452510 5.804359 6.122461 5.868241 5.031714 3.918584 2.174009 6.579039 5.850325 7.314537 5.586430 6.574427 3.439080 1.095816 2.180527 7.928637 6.373861 7.516015 6.226917 4.749093 5.013327 2.501521 7.378142 6.214898 7.931945 4.825035 4.347652 0.000000 8.206792 9.328457 5.451307 6.223531 3.946776 6.271283 6.210483 7.362284 6.140941 3.443777 3.443862 8.274722 7.208524 7.032386 5.756998 8.208090 2.182920 2.182730 1.095789 7.387331 6.190909 7.003164 7.705456 5.476691 4.347177 4.347739 9.198732 7.461884 7.631137 5.404919 2.515575 2.515499 0.000000 5.234387 11.289128 5.871397 7.218502 6.104215 4.714879 3.450051 7.839589 8.160874 5.521666 7.316934 9.191546 9.463960 2.172093 3.918149 9.923816 6.298642 7.916267 7.468925 1.095674 3.439066 2.180654 7.416467 8.002009 4.734086 7.957099 9.785725 10.247298 2.499347 5.012865 6.214569 8.914291 8.198927 0.000000 6.147392 10.602898 5.227381 6.565086 4.914321 4.680129 3.451929 7.000646 7.662551 4.832115 5.358841 8.362678 8.929321 3.919212 2.171482 9.237155 5.187574 5.674560 5.595956 3.439564 1.095678 2.180780 6.437679 7.658617 4.935902 5.817697 8.859611 9.806407 5.014352 2.500549 5.533679 6.320438 6.195888 4.348079 0.000000 6.485093 11.984627 6.355327 7.796552 6.227219 5.430009 3.945937 8.345409 8.843869 5.731718 7.078703 9.751594 10.182557 3.443712 3.442840 10.587949 6.163479 7.426915 7.008695 2.182932 2.182604 1.095713 7.801009 8.717796 5.353360 7.697554 10.290908 11.020624 4.347096 4.347366 6.138767 8.254653 7.577303 2.515360 2.516130 0.000000 6.664429 0.989464 6.200177 4.721108 7.064395 6.998559 8.430579 3.938056 4.417567 8.293973 6.912181 2.540911 3.243989 9.472315 8.949092 1.986253 9.236222 8.023178 9.124588 10.803028 10.347254 11.204943 4.656482 5.372240 8.642192 6.116307 2.385771 3.568865 9.342638 8.373991 10.199912 8.176468 10.020404 11.624901 10.860626 12.280773 0.000000 C20H15BrO 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 0 0 0 0 0 0 0 0 0 336.11739999999975 AuxInfo=1/0/N:19,22,17,18,20,21,10,11,14,15,8,9,12,13,5,4,7,16,3,6,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:37BrOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s4;s5;s5;s8;s9;s7;s7;s2s12s13;s10;s11;s17s18;s14;s15;s20s21;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3041900 0.1815565 0.1244329 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= 13041 NPrTT= 66558 LenC2= 11521 LenP2D= 37144. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 251 RedAO= T EigKep= 6.43D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 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= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -858.275785060661 -858.364587306352 -0.088802245692 -858.534511711888 -0.169924405536 -858.540979281868 -0.006467569980 -858.570833540177 -0.029854258309 -858.572418732848 -0.001585192671 -858.572554525789 -0.000135792941 -858.572566447466 -0.000011921677 -858.572569015874 -0.000002568408 -858.572569137992 -0.000000122118 -858.572569171555 -0.000000033563 -858.572569177852 -0.000000006297 -858.572569178255 -0.000000000403 -858.572569178316 -0.000000000061 -858.572569178348 -0.000000000031 -858.572569178 15 8.452082907024e+02 -5.112841554612e+03 1.847850884035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=508331686. IVT= 212557 IEndB= 212557 NGot= 2818572288 MDV= 2318241981 LenX= 2318241981 LenY= 2318178539 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= 31626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571663 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=508130290. 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= 31626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 8.76D+02 1.77D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.46D+02 2.28D+00. 111 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 7.32D-01 6.30D-02. 111 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 4.45D-04 1.35D-03. 92 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.16D-07 2.95D-05. 14 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.32D-11 2.74D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.02D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 553 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.417 -0.069 254.178 12.056 3.960 159.505 626.834 11.701 491.710 39.735 18.948 331.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3273.900S Fri Sep 1 04:48:32 2017 -18.79767 -9.97329 -9.95977 -9.93014 -9.92828 -9.92396 -9.91763 -9.91345 -9.91305 -9.91203 -9.91121 -9.91096 -9.91043 -9.91043 -9.91037 -9.91012 -9.90983 -9.90904 -9.90834 -9.90793 -9.90637 -0.97518 -0.80160 -0.78346 -0.77685 -0.75570 -0.71857 -0.69196 -0.68391 -0.67882 -0.67724 -0.67339 -0.64140 -0.58120 -0.56808 -0.55191 -0.54791 -0.54324 -0.53712 -0.49780 -0.49529 -0.47383 -0.45624 -0.43479 -0.42781 -0.41635 -0.40850 -0.40447 -0.39768 -0.39284 -0.38638 -0.38114 -0.37727 -0.37599 -0.36101 -0.35720 -0.34293 -0.33163 -0.32895 -0.32670 -0.31647 -0.30741 -0.30317 -0.30149 -0.29763 -0.29436 -0.28372 -0.25076 -0.24288 -0.23492 -0.23157 -0.22773 -0.22539 -0.21196 -0.18269 -0.08635 -0.05098 -0.04630 -0.04477 -0.03795 -0.03447 -0.01886 0.01351 0.02828 0.04257 0.05655 0.05831 0.09033 0.09390 0.09625 0.10233 0.10331 0.10869 0.12885 0.12996 0.13255 0.13570 0.13927 0.14095 0.14695 0.15192 0.15860 0.15972 0.16293 0.18442 0.18487 0.20164 0.20195 0.20657 0.21135 0.22020 0.22314 0.23279 0.23797 0.24832 0.25709 0.26299 0.27212 0.27384 0.27811 0.28290 0.30023 0.30532 0.30975 0.31287 0.31704 0.32524 0.33562 0.33757 0.33808 0.34579 0.35056 0.35593 0.35767 0.35944 0.35978 0.36464 0.36974 0.37598 0.38298 0.38595 0.38810 0.38943 0.39795 0.39982 0.40432 0.41004 0.41263 0.41769 0.42209 0.42672 0.43082 0.43552 0.43984 0.44468 0.44823 0.45172 0.45877 0.47323 0.47793 0.48794 0.49053 0.49637 0.50427 0.51576 0.52490 0.53164 0.55135 0.56644 0.57559 0.58859 0.59571 0.60543 0.61616 0.61961 0.62627 0.62721 0.63709 0.64792 0.65253 0.65895 0.67359 0.68596 0.68748 0.70061 0.71018 0.72310 0.73574 0.74129 0.76210 0.80285 0.83553 0.87149 0.87580 0.88810 0.90356 0.90614 0.91628 0.92772 0.93684 0.95050 0.96441 0.96786 0.97984 0.98992 1.00833 1.03961 1.05164 1.05741 1.05996 1.10876 1.11257 1.11634 1.13198 1.15318 1.16433 1.18218 1.18895 1.21638 1.24213 1.25824 1.27386 1.33269 1.37658 1.39252 1.47379 1.49302 1.50993 1.71659 7.90655 22.25480 22.38424 22.41516 22.49695 22.54926 22.55669 22.55794 22.57304 22.58381 22.60076 22.64319 22.65859 22.67046 22.68185 22.68734 22.70493 22.76269 22.77149 22.77670 22.77977 41.51414 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 29 30 31 32 33 34 35 36 37 Br O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.001990 -0.429959 0.369775 0.275119 0.263209 -0.554454 0.448264 -0.359097 -0.357906 -0.387755 -0.397781 -0.389149 -0.349941 -0.363988 -0.384399 0.280349 -0.228427 -0.228298 -0.246437 -0.231375 -0.227020 -0.240641 0.264887 0.253477 0.255489 0.254791 0.221002 0.251994 0.254190 0.254634 0.228250 0.227108 0.229110 0.228705 0.229046 0.229874 0.355365 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 17 18 19 20 21 22 Br O C C C C C C C C C C C C C C C C C C C C 0.001990 -0.074593 0.369775 0.275119 0.263209 -0.554454 0.448264 -0.094210 -0.104429 -0.132266 -0.142990 -0.168147 -0.097947 -0.109799 -0.129765 0.280349 -0.000178 -0.001190 -0.017326 -0.002670 0.002026 -0.010767 0.00000 -3.00239639e-01 4.78014623e-01 6.30945986e-01 3.42417340e+02 -6.89534303e-02 2.54177844e+02 1.20563828e+01 3.96036407e+00 1.59505015e+02 -5.5958 -0.0007 -0.0004 0.0005 2.3967 4.9198 27.4484 36.2420 49.2191 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 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|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 27.4187 36.1588 49.2119 54.0517 59.8902 69.7470 80.1751 115.9510 151.2655 180.1251 201.3446 231.9572 236.1301 257.1270 283.7278 340.8095 369.1144 386.9501 401.7574 404.1500 412.7343 427.6361 480.4344 503.0833 531.8993 541.5542 605.2848 612.0747 617.4301 619.5230 628.7536 668.2156 695.6303 702.4818 725.8854 736.1767 773.9251 788.8856 795.8233 807.3323 832.4465 842.3401 850.6917 854.5646 919.9437 928.5324 937.2071 951.8900 965.6692 979.0811 980.0216 987.7459 989.0696 996.2206 996.3954 1004.9157 1026.7219 1029.0259 1082.4355 1085.2043 1103.5127 1142.2519 1149.3006 1172.3282 1173.0873 1182.8438 1190.8418 1192.6193 1234.5530 1250.3001 1278.2767 1312.2406 1315.6693 1319.1769 1370.0920 1373.5227 1380.0668 1422.5926 1431.4543 1432.5717 1472.6302 1477.7629 1500.8223 1570.5647 1578.8470 1584.8709 1588.1080 1603.0273 1605.8200 1621.8971 3114.5394 3124.1903 3126.2044 3132.0486 3134.6848 3142.9744 3144.6080 3147.3574 3153.8258 3155.8642 3158.5032 3166.3331 3167.6309 3173.3484 3580.2770 7.6984 4.8805 5.8953 4.2177 4.4220 3.7342 6.1787 6.8862 7.5221 6.3804 5.8037 5.3155 8.1348 5.7471 4.7573 5.6894 1.1201 4.4758 2.8526 2.8754 2.9768 4.3971 4.2388 3.7659 3.6860 5.1424 5.1371 6.1803 6.3297 6.8227 6.7454 5.6244 1.9275 1.7926 3.1714 3.2497 1.9191 2.6683 5.7181 1.4124 2.1247 2.7018 1.2618 1.2576 1.9789 1.4142 1.7947 1.8572 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