Gaussian 09 GINC-KIMIK2158 CBGUSER 000117706 EM64L-G09RevD.01 28-Aug-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 579.8214 0 1 AuxInfo=1/0/N:25,22,21,20,19,16,15,14,9,11,10,12,17,18,23,24,8,13,1,2,3,4,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1/rA:31BrBrBrBrO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s6;s8;s9;s10;s5s6s12;s7s11;s11;s9;s1s10;s2s12;s14;s15;s15;s16s20;s3s17;s4s18s23;s19s21;s16;s19;s20;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30560.inp" -scrdir="/scratch/" chk=000117706.chk nprocshared=12 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 000117706 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 79 79 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 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 3 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 25 17 18 23 24 13 8 9 13 8 14 10 11 16 12 17 14 15 13 18 19 20 21 22 26 23 24 25 27 22 28 25 29 30 24 31 1.9057 1.9057 1.927 1.9269 1.2163 1.3812 1.4128 1.3796 1.2928 1.4143 1.4506 1.4105 1.3965 1.3887 1.3791 1.412 1.4137 1.4686 1.3799 1.3981 1.4023 1.4031 1.395 1.0838 1.3976 1.3981 1.3934 1.0872 1.3952 1.0879 1.3949 1.088 1.0867 1.4099 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 8 6 6 7 6 6 11 8 8 12 9 9 14 10 10 13 5 5 6 7 7 11 11 11 20 9 9 22 1 1 10 2 2 12 14 14 25 15 15 22 15 15 25 16 16 20 3 3 17 4 4 18 19 19 21 6 6 6 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 23 23 23 24 24 24 25 25 25 9 13 13 14 7 10 10 11 16 16 12 17 17 14 15 15 13 18 18 6 12 12 11 19 19 20 21 21 22 26 26 10 23 23 12 24 24 25 27 27 22 28 28 25 29 29 20 30 30 17 24 24 18 23 23 21 31 31 119.4355 111.8652 128.6993 116.0571 126.7461 106.9304 126.3235 116.2915 123.6308 120.0777 107.3 130.5781 122.122 120.1221 119.9344 119.9435 108.5359 121.747 129.7171 129.8898 124.7418 105.3684 121.3476 118.9511 119.7013 119.0709 119.1719 121.7572 119.8773 122.3251 117.7976 120.7239 122.237 117.0392 120.472 122.3539 117.1741 120.3665 120.2718 119.3617 120.5365 120.6069 118.8566 120.5887 120.5725 118.8388 120.5033 119.7707 119.726 119.1428 119.9048 120.9525 119.0996 119.9351 120.9653 120.2281 119.8974 119.8745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 9 9 13 13 8 8 13 13 8 8 9 9 14 14 8 8 6 6 7 7 6 6 16 16 6 6 11 11 8 8 17 17 8 8 12 12 9 9 15 15 9 9 14 14 10 10 18 18 10 10 13 13 7 7 11 11 11 11 21 21 11 11 20 20 9 9 26 26 1 1 10 10 2 2 12 12 14 14 27 27 15 15 28 28 15 15 29 29 3 3 17 17 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 8 8 8 8 9 9 9 9 13 13 13 13 8 8 14 14 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 25 25 25 25 24 24 24 24 7 10 7 10 11 16 11 16 5 12 5 12 6 10 11 19 12 17 12 17 14 15 14 15 22 26 22 26 13 18 13 18 1 23 1 23 7 19 7 19 20 21 20 21 5 6 5 6 2 24 2 24 25 27 25 27 22 28 22 28 25 29 25 29 20 30 20 30 3 24 3 24 4 23 4 23 21 31 21 31 16 30 16 30 19 31 19 31 4 18 4 18 -0.0074 -179.9855 179.9659 -0.0122 0.0138 -179.9645 -179.9544 0.0673 -179.9334 0.0129 0.0367 179.9831 0.0032 179.9772 -0.0064 179.9654 0.0062 179.9901 -179.972 0.0119 -0.0171 -179.9983 179.962 -0.0191 -179.9938 -0.0023 0.0286 -179.9799 0.0015 -179.9995 -179.9841 0.015 0.0409 -179.9917 -179.9773 -0.0099 0.0139 -179.9577 179.9951 0.0235 -0.0143 179.9814 -179.9955 0.0002 179.9413 -0.0086 -0.0577 179.9925 -179.9803 -0.0048 0.0185 179.9941 -179.996 0.0035 -0.0237 179.9758 0.0385 -179.9969 -179.957 0.0076 -0.024 179.9912 179.9716 -0.0133 -0.0045 179.9925 -179.9964 0.0006 -0.0187 179.9623 -179.9856 -0.0046 -0.023 179.9655 -179.998 -0.0096 0.0001 -179.9917 -179.9994 0.0087 -0.0294 179.9735 -179.9947 0.0083 0.0241 -179.9841 -179.9908 0.001 -0.0162 179.9954 -179.9971 0.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 12561 NPrTT= 63318 LenC2= 11323 LenP2D= 36688. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 266 RedAO= T EigKep= 2.19D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01507 0.01639 0.01793 0.01818 0.01871 0.01896 0.01916 0.01951 0.01984 0.01990 0.02020 0.02044 0.02049 0.02063 0.02064 0.02101 0.02103 0.02111 0.02140 0.02143 0.02144 0.02147 0.02153 0.02166 0.02236 0.02247 0.02261 0.02321 0.14105 0.15954 0.16000 0.16000 0.16001 0.16002 0.16983 0.17218 0.17765 0.18003 0.19640 0.22045 0.22187 0.23406 0.23569 0.24686 0.24900 0.24968 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25070 0.27683 0.31516 0.35030 0.35057 0.35149 0.35178 0.35232 0.35517 0.35551 0.36488 0.38354 0.39553 0.39971 0.41157 0.41962 0.42365 0.43195 0.43384 0.43612 0.44583 0.45119 0.45281 0.45724 0.45842 0.45936 0.46419 0.47556 0.47902 0.48823 0.51815 0.57514 0.66613 0.93954 RFO step: Lambda=-3.24195593D-06. 1 2 0.00066340 0.00000033 0.00000026 0.00000004 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 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 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 D91 D92 3.65778 3.66041 3.66745 3.66619 2.37789 2.71348 2.69586 2.69547 2.47760 2.67382 2.78578 2.71658 2.65344 2.69651 2.66481 2.72941 2.72107 2.82872 2.65742 2.65557 2.70856 2.71373 2.69463 2.06152 2.69436 2.69070 2.68948 2.06682 2.64108 2.07018 2.64605 2.07113 2.06941 2.69933 2.06897 2.10198 1.94724 2.23396 2.05701 2.17462 1.86034 2.24822 2.01447 2.15949 2.10922 1.88042 2.29721 2.10556 2.10716 2.08598 2.09005 1.90484 2.11758 2.26076 2.18454 2.26671 1.83194 2.11112 2.07407 2.09800 2.07390 2.06653 2.14276 2.07580 2.09522 2.11217 2.10467 2.11142 2.06710 2.09494 2.12004 2.06820 2.09363 2.06666 2.12289 2.09798 2.07936 2.10585 2.11162 2.07118 2.10039 2.12350 2.06730 2.09239 2.08725 2.08838 2.10756 2.08775 2.09507 2.10037 2.10655 2.08359 2.09304 0.00000 3.14156 3.14156 -0.00007 0.00000 3.14158 -3.14155 0.00003 3.14146 0.00011 -0.00017 -3.14152 -0.00002 -3.14156 0.00003 -3.14158 0.00000 -3.14153 3.14155 0.00002 0.00001 3.14159 -3.14157 0.00000 -3.14159 0.00001 -0.00001 3.14159 0.00006 -3.14154 -3.14158 0.00000 -0.00001 3.14156 -3.14154 0.00002 -0.00003 3.14158 3.14158 0.00001 0.00000 -3.14158 3.14157 -0.00001 -3.14144 -0.00010 0.00017 3.14150 -3.14158 -0.00002 0.00000 3.14156 -3.14158 0.00002 -0.00001 3.14159 -0.00001 3.14158 3.14157 -0.00002 0.00000 -3.14158 -3.14158 0.00002 0.00000 -3.14158 -3.14159 0.00001 -0.00004 3.14153 3.14158 -0.00003 0.00000 3.14157 -3.14156 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -0.00002 3.14158 3.14159 0.00001 -0.00004 -0.00005 0.00012 0.00016 -0.00031 0.00003 -0.00035 -0.00015 -0.00015 -0.00019 -0.00013 0.00002 0.00012 0.00001 -0.00012 -0.00007 -0.00004 -0.00021 -0.00001 0.00003 -0.00009 -0.00013 -0.00010 -0.00001 -0.00027 -0.00007 -0.00014 0.00002 0.00020 -0.00001 0.00025 -0.00003 -0.00004 0.00058 -0.00003 -0.00009 0.00001 0.00009 -0.00002 0.00008 -0.00001 -0.00007 0.00010 0.00003 -0.00013 -0.00005 -0.00004 0.00009 -0.00007 0.00006 0.00001 0.00005 -0.00008 0.00003 0.00024 -0.00024 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00003 -0.00008 0.00011 0.00005 -0.00016 0.00001 -0.00011 0.00009 0.00001 -0.00009 0.00008 0.00001 0.00006 -0.00007 -0.00003 0.00009 -0.00005 -0.00004 0.00008 -0.00004 -0.00006 0.00006 0.00000 -0.00043 0.00053 -0.00010 -0.00035 0.00044 -0.00009 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 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 0.00000 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 -0.00025 -0.00014 0.00003 0.00018 0.00000 -0.00023 0.00026 -0.00009 0.00013 0.00012 0.00030 0.00005 -0.00005 -0.00006 0.00005 0.00014 0.00020 0.00057 0.00002 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0.00003 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00030 0.00007 0.00070 0.00061 -0.00038 0.00027 -0.00112 -0.00026 -0.00040 -0.00053 -0.00075 -0.00007 0.00032 0.00004 -0.00033 -0.00042 -0.00041 -0.00135 -0.00003 0.00018 -0.00028 -0.00037 -0.00034 -0.00007 -0.00042 -0.00014 -0.00043 0.00000 0.00035 -0.00009 0.00045 -0.00013 -0.00016 0.00078 -0.00017 -0.00026 -0.00034 0.00059 0.00022 -0.00015 0.00004 0.00011 0.00050 0.00021 -0.00070 -0.00012 -0.00014 0.00026 -0.00032 0.00030 0.00002 0.00016 -0.00043 0.00027 0.00047 -0.00072 0.00025 0.00000 0.00012 -0.00012 0.00025 0.00028 -0.00053 0.00061 0.00033 -0.00095 -0.00050 0.00021 0.00029 -0.00002 -0.00031 0.00033 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-0.00009 -0.00004 -0.00002 0.00004 0.00007 -0.00005 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00024 0.00017 -0.00026 0.00015 -0.00001 0.00003 0.00002 0.00006 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00007 -0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00002 3.65783 3.66034 3.66818 3.66698 2.37751 2.71351 2.69499 2.69512 2.47733 2.67341 2.78534 2.71655 2.65371 2.69650 2.66453 2.72913 2.72087 2.82794 2.65741 2.65568 2.70833 2.71340 2.69438 2.06148 2.69397 2.69061 2.68914 2.06685 2.64148 2.07013 2.64656 2.07103 2.06927 2.70031 2.06885 2.10165 1.94713 2.23440 2.05701 2.17475 1.86038 2.24805 2.01490 2.15964 2.10864 1.88026 2.29705 2.10587 2.10690 2.08622 2.09006 1.90499 2.11722 2.26097 2.18531 2.26585 1.83202 2.11115 2.07409 2.09794 2.07410 2.06671 2.14237 2.07633 2.09561 2.11124 2.10441 2.11147 2.06731 2.09495 2.11977 2.06847 2.09373 2.06702 2.12243 2.09785 2.07984 2.10550 2.11146 2.07160 2.10013 2.12323 2.06760 2.09235 2.08642 2.08951 2.10726 2.08694 2.09600 2.10024 2.10646 2.08359 2.09314 0.00001 -3.14156 -3.14159 0.00003 -0.00002 3.14159 3.14158 0.00000 -3.14152 -0.00006 0.00007 3.14153 0.00000 3.14156 -0.00001 3.14159 0.00001 3.14158 -3.14155 0.00002 0.00001 -3.14159 3.14159 0.00000 3.14159 -0.00001 0.00001 -3.14159 -0.00005 3.14156 3.14156 -0.00002 0.00003 -3.14156 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14151 0.00007 -0.00009 -3.14154 -3.14159 0.00001 0.00001 -3.14157 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00001 -3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000578 0.000108 0.004646 0.000664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.557821e-06 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 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 25 17 18 23 24 13 8 9 13 8 14 10 11 16 12 17 14 15 13 18 19 20 21 22 26 23 24 25 27 22 28 25 29 30 24 31 1.9356 1.937 1.9407 1.9401 1.2583 1.4359 1.4266 1.4264 1.3111 1.4149 1.4742 1.4376 1.4041 1.4269 1.4102 1.4443 1.4399 1.4969 1.4062 1.4053 1.4333 1.436 1.4259 1.0909 1.4258 1.4239 1.4232 1.0937 1.3976 1.0955 1.4002 1.096 1.0951 1.4284 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-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 8 8 9 8 6 6 7 6 6 11 8 8 12 9 9 14 10 10 13 5 5 6 7 7 11 11 11 20 9 9 22 1 1 10 2 2 12 14 14 25 15 15 22 15 15 25 16 16 20 3 3 17 4 4 18 19 19 21 6 6 6 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 23 23 23 24 24 24 25 25 25 9 13 13 14 7 10 10 11 16 16 12 17 17 14 15 15 13 18 18 6 12 12 11 19 19 20 21 21 22 26 26 10 23 23 12 24 24 25 27 27 22 28 28 25 29 29 20 30 30 17 24 24 18 23 23 21 31 31 120.4347 111.5687 127.9966 117.8578 124.5966 106.5899 128.8135 115.4208 123.7297 120.8495 107.7399 131.6204 120.6397 120.7316 119.5176 119.7508 109.1393 121.3286 129.5321 125.1648 129.873 104.9622 120.9584 118.8353 120.2063 118.8257 118.4032 122.771 118.9344 120.0474 121.0183 120.5885 120.9754 118.4361 120.0315 121.4694 118.4991 119.9563 118.4109 121.6327 120.2054 119.1384 120.6561 120.9867 118.6699 120.3434 121.6674 118.4476 119.885 119.5906 119.6551 120.7543 119.6193 120.0385 120.3422 120.6966 119.3809 119.9225 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-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 D90 D91 9 9 13 13 8 8 13 13 8 8 9 9 14 14 8 8 6 6 7 7 6 6 16 16 6 6 11 11 8 8 17 17 8 8 12 12 9 9 15 15 9 9 14 14 10 10 18 18 10 10 13 13 7 7 11 11 11 11 21 21 11 11 20 20 9 9 26 26 1 1 10 10 2 2 12 12 14 14 27 27 15 15 28 28 15 15 29 29 3 3 17 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 8 8 8 8 9 9 9 9 13 13 13 13 8 8 14 14 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 25 25 25 25 24 24 24 7 10 7 10 11 16 11 16 5 12 5 12 6 10 11 19 12 17 12 17 14 15 14 15 22 26 22 26 13 18 13 18 1 23 1 23 7 19 7 19 20 21 20 21 5 6 5 6 2 24 2 24 25 27 25 27 22 28 22 28 25 29 25 29 20 30 20 30 3 24 3 24 4 23 4 23 21 31 21 31 16 30 16 30 19 31 19 31 4 18 4 0.0002 -180.0021 -180.0019 -0.0042 -0.0001 179.9993 180.0024 0.0018 -180.0077 0.0062 -0.01 180.0039 -0.001 180.0019 0.0017 180.0006 0.0003 180.0034 -180.0022 0.001 0.0008 -180.0004 180.0014 0.0002 180.0003 0.0004 -0.0004 -180.0003 0.0036 180.003 180.0008 0.0002 -0.0005 -180.0021 -179.997 0.0014 -0.0017 179.9994 -180.0005 0.0006 0.0001 -179.9992 179.9989 -0.0003 180.0089 -0.006 0.0095 -180.0053 -179.9995 -0.0014 -0.0002 -180.0021 180.0005 0.0009 -0.0005 -180.0002 -0.0003 179.9995 179.999 -0.0013 0.0 -179.9995 -179.9993 0.0012 0.0002 180.0008 180.0001 0.0007 -0.0021 -180.0036 179.9995 -0.0019 -0.0002 -180.001 -179.9983 0.0008 0.0002 -179.9997 179.9998 0.0 0.0001 179.9995 -179.9996 -0.0002 0.0001 180.0 179.9996 -0.0005 -0.0014 -180.0006 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 579.8214 AuxInfo=1/0/N:25,22,21,20,19,16,15,14,9,11,10,12,17,18,23,24,8,13,1,2,3,4,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1/rA:31BrBrBrBrO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s6;s8;s9;s10;s5s6s12;s7s11;s11;s9;s1s10;s2s12;s14;s15;s15;s16s20;s3s17;s4s18s23;s19s21;s16;s19;s20;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.658435 0.000000 3.353322 5.783725 0.000000 5.781868 3.355803 3.332261 0.000000 6.340341 3.031373 7.022174 5.813432 0.000000 4.690139 4.668620 6.425206 6.417797 2.352592 0.000000 3.089130 6.388847 5.881544 7.088647 4.677667 2.390723 0.000000 3.339731 5.113234 5.449358 6.099325 3.472289 1.381228 1.292759 0.000000 5.696311 5.817732 7.767454 7.812942 3.047633 1.412818 2.855603 2.412856 0.000000 2.866907 4.176066 4.154040 4.676621 3.484429 2.275772 2.448933 1.450643 3.618697 0.000000 5.550379 7.049169 8.127471 8.690039 4.422448 2.398067 2.464068 2.717056 1.410451 4.149631 0.000000 4.180401 2.864056 4.680711 4.155562 2.381621 2.265844 3.538133 2.287145 3.657580 1.388714 4.598617 0.000000 5.149404 3.324532 6.125364 5.457549 1.216270 1.379571 3.533463 2.286989 2.517247 2.319947 3.727189 1.468640 0.000000 4.406929 7.282068 7.295759 8.369910 5.070478 2.745229 1.414253 2.297293 2.445829 3.693381 1.412014 4.543475 4.106450 0.000000 6.824645 8.261288 9.521836 10.075990 5.449374 3.704845 3.749729 4.129989 2.444987 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AuxInfo=1/0/N:25,22,21,20,19,16,15,14,9,11,10,12,17,18,23,24,8,13,1,2,3,4,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1/rA:31BrBrBrBrO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s6;s8;s9;s10;s5s6s12;s7s11;s11;s9;s1s10;s2s12;s14;s15;s15;s16s20;s3s17;s4s18s23;s19s21;s16;s19;s20;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.749115 0.000000 3.380446 5.845559 0.000000 5.841925 3.394078 3.359824 0.000000 6.517757 3.178427 7.218863 6.006550 0.000000 4.819919 4.758301 6.557891 6.542541 2.384397 0.000000 3.239391 6.516045 6.045679 7.249092 4.767150 2.432832 0.000000 3.421113 5.216035 5.551691 6.214150 3.572880 1.435910 1.311092 0.000000 5.861766 5.909644 7.922259 7.947570 3.030819 1.426585 2.906899 2.484410 0.000000 2.917718 4.255041 4.231760 4.767773 3.610320 2.333192 2.512972 1.474174 3.692982 0.000000 5.721182 7.161617 8.293970 8.840796 4.437707 2.421230 2.488108 2.771699 1.437551 4.222640 0.000000 4.257251 2.907925 4.757091 4.226750 2.497826 2.318997 3.622774 2.343334 3.721375 1.426933 4.675216 0.000000 5.272331 3.369213 6.234096 5.545587 1.258323 1.426380 3.619815 2.366911 2.564191 2.382739 3.795377 1.496892 0.000000 4.565327 7.410210 7.460598 8.528481 5.134777 2.788410 1.414923 2.335522 2.504942 3.761168 1.444341 4.629563 4.195436 0.000000 7.025248 8.393963 9.716433 10.250635 5.464298 3.751443 3.794997 4.210455 2.485891 5.662192 1.439928 6.054643 5.036810 2.494709 0.000000 7.209107 6.118072 9.031000 8.628937 2.957155 2.496264 4.311026 3.793977 1.404142 4.823711 2.471498 4.506093 3.084681 3.791121 2.867406 0.000000 1.935616 4.813607 2.920975 4.269233 4.897280 3.723327 3.232730 2.631196 5.037054 1.410156 5.377945 2.464885 3.722084 4.631524 6.806204 6.219369 0.000000 4.812398 1.937007 4.261284 2.919201 3.200886 3.699112 4.913281 3.685845 5.071033 2.469885 6.078418 1.406246 2.626389 6.005711 7.447597 5.710054 2.876797 0.000000 5.043312 8.776520 8.233519 9.674678 6.534023 4.193649 2.427902 3.609943 3.785756 4.937107 2.470470 5.947989 5.597650 1.405266 2.866107 4.941894 5.575642 7.292902 0.000000 8.192960 8.523392 10.642107 10.778751 5.400034 4.263536 4.961496 5.093592 2.839266 6.454331 2.473446 6.556071 5.304451 3.795780 1.433308 2.465574 7.723723 7.885154 4.299025 0.000000 7.314486 9.629034 10.299854 11.215174 6.812068 4.890525 4.254398 5.019078 3.786430 6.491465 2.470386 7.111846 6.260484 2.839754 1.436043 4.302828 7.462167 8.518081 2.453734 2.518894 0.000000 8.257825 7.510434 10.331174 10.051496 4.334090 3.775740 5.150299 4.918443 2.437681 6.100561 2.831208 5.904947 4.505950 4.275545 2.454234 1.425938 7.465918 7.132299 5.126542 1.397597 3.784668 0.000000 2.936029 4.276318 1.940731 2.928944 5.286327 4.706063 4.630034 3.868311 6.105693 2.436439 6.639269 2.816428 4.295421 6.009961 8.078587 7.145300 1.425795 2.474395 6.996834 8.889023 8.821596 8.478122 0.000000 4.274726 2.942613 2.924049 1.940066 4.598783 4.699343 5.315969 4.277273 6.122179 2.827745 6.935229 2.432213 3.875562 6.588440 8.357089 6.933434 2.481167 1.423856 7.743388 8.961406 9.286476 8.336625 1.428424 0.000000 6.465587 9.792111 9.646065 10.960041 7.256312 5.062160 3.734205 4.784281 4.280187 6.194121 2.842643 7.066067 6.487645 2.449011 2.468466 5.140908 6.944008 8.450448 1.423211 3.793140 1.400229 4.922359 8.355980 9.020757 0.000000 7.571281 5.404436 9.002167 8.195845 2.245220 2.753193 4.951315 4.179110 2.166951 4.926310 3.459556 4.292474 2.795956 4.669594 3.958312 1.090908 6.334482 5.315433 5.909384 3.452744 5.393697 2.196948 7.071619 6.644217 6.204109 0.000000 4.523765 9.138777 7.851891 9.651538 7.190096 4.806898 2.622775 3.927250 4.655102 5.056599 3.452507 6.243388 6.142649 2.152562 3.959678 5.901701 5.420342 7.506565 1.093712 5.392385 3.451416 6.187774 6.839656 7.758920 2.203295 6.815703 0.000000 9.171108 9.565095 11.707620 11.871904 6.415568 5.358861 5.931733 6.155931 3.934751 7.535876 3.464383 7.650546 6.384285 4.677314 2.187139 3.458930 8.786977 8.974784 4.942069 1.095491 2.755454 2.171336 9.971966 10.056897 4.148751 4.359119 6.023711 0.000000 8.391403 10.565965 11.395702 12.270946 7.646311 5.870960 5.350355 6.093060 4.665833 7.567073 3.459839 8.133210 7.200783 3.935750 2.184862 4.943471 8.556347 9.537527 3.448504 2.748499 1.095997 4.137842 9.911188 10.348443 2.170806 6.019328 4.362157 2.529972 0.000000 9.279886 7.904191 11.203578 10.673848 4.755074 4.661661 6.217252 5.899750 3.421164 6.993222 3.926221 6.638173 5.174334 5.370561 3.447719 2.172597 8.383753 7.770352 6.198429 2.162787 4.677054 1.095083 9.314716 9.049041 5.903090 2.509898 7.267803 2.501818 4.849075 0.000000 7.039158 10.832360 10.325672 11.854448 8.345789 6.126574 4.606065 5.747323 5.375033 7.109879 3.937485 8.063509 7.552933 3.435443 3.459109 6.211188 7.740202 9.431533 2.180180 4.680763 2.165361 5.900044 9.164467 9.922015 1.094851 7.282128 2.534085 4.854394 2.500050 6.831999 0.000000 0.1736241 0.0756434 0.0526884 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= 260 260 260 260 260 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 12561 NPrTT= 63318 LenC2= 11265 LenP2D= 36333. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 266 RedAO= T EigKep= 2.59D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 260 260 260 260 260 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -926.237290600408 -925.840142354056 0.397148246351 -926.418215039766 -0.578072685709 -926.519340469887 -0.101125430121 -926.597436630404 -0.078096160517 -926.601671033774 -0.004234403370 -926.603006656353 -0.001335622579 -926.603578913962 -0.000572257609 -926.603643657563 -0.000064743601 -926.603655195993 -0.000011538430 -926.603655720985 -0.000000524993 -926.603655820700 -0.000000099715 -926.603655837585 -0.000000016885 -926.603655839122 -0.000000001536 -926.603655839519 -0.000000000397 -926.603655839650 -0.000000000131 -926.603655839606 0.000000000044 -926.603655839614 -0.000000000008 -926.603655840 18 8.884728200303e+02 -5.869843809230e+03 2.187516547965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640285932. IVT= 235668 IEndB= 235668 NGot= 2818572288 MDV= 2187803305 LenX= 2187803305 LenY= 2187732108 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.38492122e+00 4.01470437e-01 -1.09369898e-03 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 35 35 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.000114778 0.012427862 0.000009641 -0.005003004 -0.011809174 -0.000010030 -0.005274330 0.004593042 0.000006868 -0.007202125 -0.001267227 -0.000001923 0.018150441 -0.065284188 0.000002371 0.036520568 -0.011321007 -0.000021603 0.018778747 0.012904907 -0.000001085 -0.018032288 0.021506696 0.000015612 -0.001215150 -0.018494386 -0.000027588 0.010269491 0.009546314 0.000005145 -0.005622249 -0.001077451 0.000000038 -0.000568775 -0.004076528 -0.000039164 -0.028255710 0.023043525 0.000050621 -0.006539669 0.022453155 -0.000037404 0.005259198 -0.003667563 0.000032028 -0.017859255 -0.008389573 0.000006268 -0.000204991 0.012944734 -0.000033692 -0.003876908 -0.009480507 0.000025809 -0.015271072 0.009818730 0.000010096 0.008755479 -0.023967469 -0.000044498 0.012882272 0.020133652 -0.000010391 0.019591202 0.004568626 0.000028107 -0.015671751 0.008830147 -0.000020709 -0.017916377 0.000073094 0.000021609 0.017555971 -0.003333522 0.000022358 -0.008347437 -0.001084734 0.000001977 -0.005912441 0.002462634 0.000003551 0.005561625 0.002095205 0.000009299 0.004760294 -0.003609597 -0.000000153 0.001249605 -0.005105741 -0.000000820 0.003323859 0.004566344 -0.000002339 0.065284188 0.012319120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.625618245530 -926.625628425304 -0.000010179775 -926.625625098118 0.000003327186 -926.625630424965 -0.000005326846 -926.625630853870 -0.000000428905 -926.625630874949 -0.000000021079 -926.625630884228 -0.000000009280 -926.625630884982 -0.000000000754 -926.625630885117 -0.000000000135 -926.625630885080 0.000000000037 -926.625630885115 -0.000000000035 -926.625630885 11 8.868319437911e+02 -5.803100547794e+03 2.155211588090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640285932. IVT= 235668 IEndB= 235668 NGot= 2818572288 MDV= 2187803305 LenX= 2187803305 LenY= 2187732108 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V V V V -18.775976 -14.087075 -14.033264 -10.039017 -10.018508 -10.010798 -10.009935 -10.007786 -10.006454 -9.981115 -9.973858 -9.968530 -9.965898 -9.946308 -9.940530 -9.928650 -9.928102 -9.925515 -9.925386 -9.922137 -9.920845 -0.992884 -0.945367 -0.873274 -0.861716 -0.822842 -0.807387 -0.797766 -0.771488 -0.765555 -0.759891 -0.740589 -0.708248 -0.697619 -0.695908 -0.675550 -0.637705 -0.623976 -0.597120 -0.583708 -0.566258 -0.559827 -0.527438 -0.508291 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-0.24453 0.59608 0.42560 0.66847 1.37754 -0.42148 -0.04576 0.03851 -0.52848 -0.33955 0.19187 0.72081 0.09087 -0.39895 0.30185 -1.22308 -0.03938 -2.15251 0.00947 -0.23441 1.84429 -1.86900 0.24471 -0.06583 0.69614 -0.18798 0.20229 2.43020 -0.47892 1.74461 -0.60703 0.06557 -0.21895 -0.03432 -0.07409 -0.01009 -0.05215 -0.00960 -0.07676 -0.00993 0.01732 -0.07882 -0.01982 0.00904 -0.00351 0.00985 -0.01549 -0.01147 -0.00171 -0.01048 0.08982 0.04098 -0.01905 -0.01319 -0.02422 -0.04811 0.00196 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21682 0.79521 1.37076 0.92442 1.34855 0.47324 0.17269 0.52776 0.02395 0.00955 0.01687 1.21709 0.79598 1.37190 0.92104 1.34972 0.47689 0.16612 0.52682 0.02123 0.00718 0.01640 1.21706 0.79354 1.14458 1.14398 1.35315 0.32695 0.32386 0.53538 0.00650 0.00477 0.01466 1.21704 0.79341 0.92585 1.36272 1.35302 0.16713 0.48329 0.53488 0.00545 0.00618 0.01487 1.13253 0.85910 0.97599 0.87572 1.32107 1.03950 1.00862 0.41393 0.20182 0.36780 1.15919 0.83095 0.82415 0.74262 0.98161 0.97704 1.13125 0.16179 0.10812 0.43601 1.15973 0.83020 0.88640 0.76424 0.95433 1.13099 0.84442 -0.09625 0.20097 0.27091 1.17435 0.81382 0.77002 0.32623 0.92086 0.82802 0.81611 -0.04968 0.25530 0.19770 1.17432 0.81387 0.76102 0.31108 0.79835 0.96540 0.82527 -0.08904 -0.17473 0.20791 1.17426 0.81372 0.74709 0.48655 0.90594 0.91118 0.81455 -0.01415 -0.46096 0.19855 1.17426 0.81368 0.74619 0.51873 0.92650 0.91134 0.79353 -0.02363 -0.03156 0.22198 1.17427 0.81373 0.74505 0.47301 0.91222 0.90168 0.81590 -0.15462 -0.25748 0.21732 1.17446 0.81381 0.78432 0.21541 0.86783 0.86570 0.77318 0.20765 0.07067 0.16411 1.17433 0.81385 0.76217 0.36927 0.84883 0.93791 0.80748 -0.03805 -0.03046 0.22708 1.17434 0.81381 0.75640 0.44001 0.90784 0.93193 0.77173 -0.38407 -0.10343 0.20545 1.17432 0.81404 0.74784 0.57685 0.93345 0.93150 0.76754 0.05470 0.14233 0.23366 1.17444 0.81384 0.72894 0.80813 0.90843 0.80946 0.82331 0.14384 -0.05707 0.25636 1.17444 0.81383 0.72798 0.82019 0.92152 0.80374 0.81786 0.13021 -0.03505 0.25482 1.17438 0.81399 0.75358 0.57700 0.92050 0.94361 0.74831 0.02863 0.18842 0.22734 1.17436 0.81402 0.74995 0.56641 0.94288 0.90938 0.76682 0.19634 0.09925 0.24886 1.17438 0.81399 0.75273 0.57429 0.94054 0.91714 0.75034 0.17734 0.10806 0.24352 1.17441 0.81410 0.75431 0.54640 0.91453 0.94663 0.74480 -0.02009 0.10245 0.24265 1.17448 0.81392 0.73561 0.71422 0.85165 0.84553 0.83353 -0.01684 -0.02294 0.25162 1.17448 0.81392 0.73547 0.71410 0.79728 0.90018 0.83475 -0.00616 -0.02938 0.25052 1.17440 0.81413 0.75489 0.53236 0.92114 0.93812 0.75027 0.02730 0.06244 0.24418 0.50578 0.18773 0.51154 0.22355 0.51472 0.24178 0.51464 0.24021 0.51487 0.25161 0.51486 0.24974 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 Br Br Br Br O N N C C C C C C C C C C C C C C C C C C H H H H H H 0.120170 0.129635 0.135570 0.136184 -0.196100 -0.352721 0.054057 -0.052752 0.406551 0.423272 -0.051025 0.358918 0.062847 0.127574 0.485985 -0.376220 -0.409676 -0.429545 -0.375760 -0.468264 -0.452324 -0.220174 -0.180785 -0.185162 -0.219230 0.306488 0.264909 0.243494 0.245154 0.233520 0.235407 0.00000 1.24269010e+00 5.16663701e-01 7.13544299e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1586 1.3132 0.0002 3.4207 -154.0395 -175.8644 -182.8297 -0.6048 -0.0003 0.0000 16.8717 -4.9532 -11.9185 -0.6048 -0.0003 0.0000 543.7786 -24.6196 0.0423 182.7469 -14.9806 0.0092 142.2362 -22.0640 0.0156 0.0039 -12589.4730 -4271.2965 -221.7655 152.0512 -0.1243 124.7275 -0.1142 -0.1326 -0.1430 -2773.7327 -2473.8965 -833.8246 -0.0161 -0.0402 45.5958 0 -926.6256309 2.532E-9 1.539E-4 12.5436794,-3.6826029,-8.8610766,-0.4496496,-0.0001966,0.00001 C01 [X(C18H6Br4N2O1)] 1.2426901 0.5166637 0.0000714 @ -0.000042743 -0.000033237 0.000001005 -0.000016791 0.000051242 -0.000000377 0.000100984 0.000270389 0.000000364 -0.000100259 -0.000248522 -0.000000457 -0.000228917 0.000293738 0.000011220 0.000114342 -0.000264941 0.000010293 0.000041759 -0.000089169 0.000001815 0.000070715 0.000098480 -0.000002274 -0.000562417 0.000300220 0.000001631 -0.000066154 0.000139677 -0.000002318 0.000150933 -0.000004448 0.000001564 0.000229798 -0.000284222 0.000009475 0.000254334 -0.000055937 -0.000030655 -0.000179544 -0.000108028 -0.000002297 -0.000083845 0.000060619 0.000000892 0.000151100 0.000108778 -0.000000553 -0.000125991 -0.000065779 -0.000000640 -0.000056475 0.000045157 0.000003555 0.000077047 -0.000062068 0.000000657 0.000174619 0.000350927 -0.000000746 0.000098945 -0.000452775 -0.000001197 -0.000227808 -0.000350471 -0.000000837 0.000285438 0.000318833 -0.000001753 0.000051826 -0.000347384 0.000000677 -0.000198822 0.000314176 0.000000234 0.000084775 -0.000056086 -0.000000187 0.000050155 0.000048758 -0.000000153 -0.000017053 -0.000066006 0.000000296 -0.000021848 0.000060858 0.000000397 0.000014426 0.000049481 0.000000505 -0.000022532 -0.000022258 -0.000000135 579.8214 AuxInfo=1/0/N:25,22,21,20,19,16,15,14,9,11,10,12,17,18,23,24,8,13,1,2,3,4,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1/rA:31BrBrBrBrO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s6;s8;s9;s10;s5s6s12;s7s11;s11;s9;s1s10;s2s12;s14;s15;s15;s16s20;s3s17;s4s18s23;s19s21;s16;s19;s20;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000117706 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C18H6Br4N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 579.8214 0 1 AuxInfo=1/0/N:25,22,21,20,19,16,15,14,9,11,10,12,17,18,23,24,8,13,1,2,3,4,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1/rA:31BrBrBrBrO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s6;s8;s9;s10;s5s6s12;s7s11;s11;s9;s1s10;s2s12;s14;s15;s15;s16s20;s3s17;s4s18s23;s19s21;s16;s19;s20;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31538.inp" -scrdir="/scratch/" chk=000117706-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 000117706 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 79 79 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 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 3 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000556 0.000156 0.004430 0.000897 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.911719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1834.4314156811 266 604 266 82 82 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 31 31 31 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 0 579.8214 AuxInfo=1/0/N:25,22,21,20,19,16,15,14,9,11,10,12,17,18,23,24,8,13,1,2,3,4,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1/rA:31BrBrBrBrO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s6;s8;s9;s10;s5s6s12;s7s11;s11;s9;s1s10;s2s12;s14;s15;s15;s16s20;s3s17;s4s18s23;s19s21;s16;s19;s20;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.749115 0.000000 3.380446 5.845559 0.000000 5.841925 3.394078 3.359823 0.000000 6.517757 3.178428 7.218863 6.006551 0.000000 4.819920 4.758301 6.557890 6.542541 2.384397 0.000000 3.239391 6.516045 6.045679 7.249092 4.767150 2.432832 0.000000 3.421114 5.216035 5.551691 6.214150 3.572880 1.435910 1.311092 0.000000 5.861766 5.909644 7.922259 7.947571 3.030819 1.426586 2.906899 2.484410 0.000000 2.917718 4.255041 4.231760 4.767773 3.610320 2.333192 2.512972 1.474174 3.692982 0.000000 5.721182 7.161617 8.293970 8.840796 4.437707 2.421230 2.488108 2.771699 1.437551 4.222641 0.000000 4.257251 2.907924 4.757091 4.226749 2.497826 2.318998 3.622774 2.343334 3.721376 1.426934 4.675217 0.000000 5.272331 3.369213 6.234096 5.545587 1.258323 1.426380 3.619815 2.366911 2.564191 2.382739 3.795377 1.496892 0.000000 4.565327 7.410210 7.460597 8.528480 5.134777 2.788410 1.414923 2.335522 2.504943 3.761168 1.444341 4.629563 4.195436 0.000000 7.025247 8.393963 9.716432 10.250635 5.464298 3.751442 3.794996 4.210455 2.485891 5.662192 1.439927 6.054643 5.036810 2.494709 0.000000 7.209107 6.118072 9.030999 8.628937 2.957155 2.496264 4.311025 3.793976 1.404141 4.823711 2.471498 4.506093 3.084681 3.791121 2.867406 0.000000 1.935616 4.813607 2.920976 4.269233 4.897280 3.723327 3.232729 2.631196 5.037054 1.410155 5.377945 2.464885 3.722084 4.631523 6.806204 6.219368 0.000000 4.812398 1.937007 4.261283 2.919201 3.200887 3.699112 4.913281 3.685844 5.071034 2.469885 6.078418 1.406246 2.626389 6.005711 7.447597 5.710054 2.876797 0.000000 5.043312 8.776520 8.233519 9.674678 6.534023 4.193649 2.427902 3.609943 3.785757 4.937107 2.470470 5.947989 5.597651 1.405266 2.866107 4.941893 5.575642 7.292902 0.000000 8.192960 8.523392 10.642107 10.778751 5.400033 4.263536 4.961496 5.093591 2.839265 6.454331 2.473446 6.556071 5.304451 3.795780 1.433309 2.465574 7.723723 7.885154 4.299025 0.000000 7.314486 9.629035 10.299854 11.215175 6.812069 4.890525 4.254398 5.019078 3.786431 6.491465 2.470386 7.111847 6.260485 2.839754 1.436043 4.302828 7.462167 8.518081 2.453734 2.518894 0.000000 8.257825 7.510434 10.331174 10.051496 4.334090 3.775740 5.150299 4.918443 2.437680 6.100560 2.831207 5.904947 4.505950 4.275545 2.454234 1.425938 7.465917 7.132299 5.126542 1.397597 3.784668 0.000000 2.936029 4.276317 1.940731 2.928944 5.286326 4.706063 4.630034 3.868310 6.105693 2.436439 6.639268 2.816427 4.295421 6.009960 8.078587 7.145300 1.425795 2.474394 6.996833 8.889022 8.821596 8.478122 0.000000 4.274726 2.942612 2.924049 1.940066 4.598783 4.699342 5.315968 4.277272 6.122178 2.827745 6.935229 2.432212 3.875561 6.588439 8.357088 6.933433 2.481167 1.423855 7.743388 8.961405 9.286475 8.336624 1.428424 0.000000 6.465587 9.792112 9.646066 10.960041 7.256312 5.062160 3.734205 4.784281 4.280187 6.194121 2.842643 7.066067 6.487646 2.449011 2.468466 5.140908 6.944007 8.450448 1.423212 3.793140 1.400229 4.922359 8.355980 9.020757 0.000000 7.571281 5.404436 9.002167 8.195846 2.245220 2.753194 4.951315 4.179110 2.166951 4.926310 3.459556 4.292474 2.795956 4.669594 3.958312 1.090908 6.334482 5.315433 5.909384 3.452744 5.393697 2.196948 7.071619 6.644216 6.204109 0.000000 4.523765 9.138777 7.851891 9.651538 7.190096 4.806898 2.622775 3.927250 4.655102 5.056599 3.452507 6.243389 6.142649 2.152562 3.959678 5.901701 5.420342 7.506565 1.093712 5.392385 3.451416 6.187774 6.839656 7.758920 2.203295 6.815703 0.000000 9.171108 9.565096 11.707620 11.871904 6.415568 5.358861 5.931732 6.155931 3.934751 7.535876 3.464383 7.650546 6.384285 4.677314 2.187140 3.458930 8.786977 8.974785 4.942069 1.095491 2.755454 2.171336 9.971965 10.056896 4.148751 4.359119 6.023710 0.000000 8.391402 10.565965 11.395702 12.270946 7.646310 5.870960 5.350355 6.093060 4.665833 7.567072 3.459839 8.133210 7.200783 3.935750 2.184861 4.943471 8.556346 9.537527 3.448503 2.748498 1.095996 4.137842 9.911187 10.348442 2.170806 6.019328 4.362156 2.529972 0.000000 9.279886 7.904192 11.203577 10.673848 4.755074 4.661661 6.217251 5.899750 3.421163 6.993222 3.926220 6.638172 5.174333 5.370561 3.447720 2.172597 8.383752 7.770352 6.198429 2.162787 4.677054 1.095083 9.314716 9.049040 5.903090 2.509898 7.267802 2.501818 4.849075 0.000000 7.039159 10.832360 10.325673 11.854449 8.345789 6.126574 4.606066 5.747323 5.375033 7.109880 3.937486 8.063510 7.552934 3.435443 3.459109 6.211188 7.740202 9.431533 2.180180 4.680763 2.165361 5.900044 9.164468 9.922015 1.094851 7.282128 2.534086 4.854394 2.500050 6.831999 0.000000 C18H6Br4N2O 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 0 579.8214 AuxInfo=1/0/N:25,22,21,20,19,16,15,14,9,11,10,12,17,18,23,24,8,13,1,2,3,4,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1/rA:31BrBrBrBrO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s6s7;s6;s8;s9;s10;s5s6s12;s7s11;s11;s9;s1s10;s2s12;s14;s15;s15;s16s20;s3s17;s4s18s23;s19s21;s16;s19;s20;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1736241 0.0756434 0.0526885 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= 12561 NPrTT= 63318 LenC2= 11265 LenP2D= 36333. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 266 RedAO= T EigKep= 2.59D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 260 260 260 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -926.273973338660 -926.290682884733 -0.016709546073 -926.365861936092 -0.075179051358 -925.573631622762 0.792230313329 -926.565095687114 -0.991464064352 -926.592995241650 -0.027899554536 -926.616934756252 -0.023939514602 -926.624834341377 -0.007899585125 -926.625544218464 -0.000709877086 -926.625627311618 -0.000083093154 -926.625630407469 -0.000003095851 -926.625631372029 -0.000000964560 -926.625631528956 -0.000000156927 -926.625631543132 -0.000000014176 -926.625631545118 -0.000000001986 -926.625631545387 -0.000000000269 -926.625631545440 -0.000000000053 -926.625631545424 0.000000000016 -926.625631545 18 8.868319638419e+02 -5.803100714832e+03 2.155211703763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640286356. IVT= 236092 IEndB= 236092 NGot= 2818572288 MDV= 2187802881 LenX= 2187802881 LenY= 2187731684 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640059981. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.57D-14 1.04D-09 XBig12= 3.25D+03 4.75D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.57D-14 1.04D-09 XBig12= 7.31D+02 5.71D+00. 93 vectors produced by pass 2 Test12= 1.57D-14 1.04D-09 XBig12= 5.81D+00 3.79D-01. 93 vectors produced by pass 3 Test12= 1.57D-14 1.04D-09 XBig12= 9.99D-03 1.19D-02. 89 vectors produced by pass 4 Test12= 1.57D-14 1.04D-09 XBig12= 3.77D-06 2.04D-04. 39 vectors produced by pass 5 Test12= 1.57D-14 1.04D-09 XBig12= 6.77D-10 2.27D-06. 3 vectors produced by pass 6 Test12= 1.57D-14 1.04D-09 XBig12= 9.49D-14 2.45D-08. 2 vectors produced by pass 7 Test12= 1.57D-14 1.04D-09 XBig12= 5.72D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 505 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 570.658 28.868 364.816 -0.007 -0.018 98.251 1222.922 202.379 916.831 -0.021 -0.054 148.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3486.600S 2017-08-28T19:13:46.000+02:00 -18.77597 -14.08708 -14.03326 -10.03902 -10.01851 -10.01080 -10.00994 -10.00778 -10.00645 -9.98111 -9.97386 -9.96853 -9.96590 -9.94631 -9.94053 -9.92865 -9.92810 -9.92551 -9.92539 -9.92214 -9.92084 -0.99288 -0.94537 -0.87327 -0.86172 -0.82284 -0.80739 -0.79777 -0.77149 -0.76555 -0.75989 -0.74059 -0.70825 -0.69762 -0.69591 -0.67555 -0.63770 -0.62398 -0.59712 -0.58371 -0.56626 -0.55983 -0.52744 -0.50829 -0.49056 -0.47748 -0.47356 -0.45922 -0.45612 -0.45239 -0.42586 -0.42210 -0.41534 -0.41106 -0.40176 -0.39793 -0.39280 -0.38107 -0.38000 -0.37119 -0.36177 -0.35818 -0.35539 -0.33638 -0.33462 -0.32670 -0.32366 -0.31619 -0.30048 -0.28851 -0.28445 -0.28271 -0.27984 -0.26991 -0.26723 -0.24962 -0.24522 -0.24458 -0.24418 -0.23795 -0.22526 -0.19470 -0.13816 -0.11070 -0.10312 -0.07703 -0.07030 -0.06309 -0.04704 -0.04299 -0.03556 -0.03258 0.02435 0.02736 0.02806 0.03277 0.03485 0.03820 0.05036 0.05113 0.05807 0.06264 0.06832 0.07333 0.07665 0.07919 0.08746 0.09160 0.09523 0.10595 0.11617 0.12776 0.12908 0.13753 0.13958 0.15353 0.15572 0.16050 0.16750 0.18487 0.19441 0.20140 0.20443 0.20953 0.22045 0.22476 0.22754 0.23157 0.24717 0.25278 0.25636 0.26554 0.26971 0.27501 0.27727 0.28040 0.29786 0.30004 0.30476 0.31405 0.31659 0.31705 0.32362 0.33086 0.33893 0.34032 0.34143 0.34521 0.34813 0.35263 0.35405 0.35715 0.36543 0.36683 0.36953 0.37129 0.37229 0.38067 0.38129 0.38625 0.38867 0.38888 0.39813 0.40522 0.40666 0.41237 0.42285 0.42289 0.43082 0.43794 0.45066 0.45453 0.45687 0.46644 0.47112 0.47714 0.48038 0.48079 0.48495 0.48763 0.48824 0.49955 0.50457 0.50632 0.53778 0.55496 0.56174 0.56837 0.57424 0.57708 0.58503 0.59369 0.59841 0.61102 0.62255 0.62907 0.64156 0.66789 0.68508 0.71303 0.71398 0.73244 0.74469 0.76506 0.77474 0.78807 0.80244 0.82603 0.84697 0.87294 0.89827 0.90881 0.92778 0.94124 0.94793 0.96439 0.97807 0.98370 0.99543 1.00993 1.01867 1.02742 1.03742 1.04963 1.10922 1.11390 1.12534 1.14336 1.15235 1.16980 1.18089 1.19986 1.20444 1.24475 1.25489 1.34348 1.42891 1.45644 1.45956 1.52628 1.74791 6.90116 8.31202 8.89116 9.43474 22.21537 22.32400 22.47340 22.48348 22.53099 22.54518 22.57328 22.58639 22.59292 22.61099 22.64315 22.66457 22.67056 22.67297 22.71650 22.74709 22.77845 22.79435 31.48958 31.56299 41.56065 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 Br Br Br Br O N N C C C C C C C C C C C C C C C C C C H H H H H H 0.120159 0.129623 0.135569 0.136196 -0.196110 -0.352785 0.054022 -0.052699 0.406625 0.423231 -0.051024 0.358912 0.062867 0.127599 0.485962 -0.376252 -0.409623 -0.429453 -0.375758 -0.468270 -0.452324 -0.220178 -0.180792 -0.185234 -0.219230 0.306483 0.264907 0.243495 0.245155 0.233519 0.235409 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 23 24 25 Br Br Br Br O N N C C C C C C C C C C C C C C C C C C 0.120159 0.129623 0.135569 0.136196 -0.196110 -0.352785 0.054022 -0.052699 0.406625 0.423231 -0.051024 0.358912 0.062867 0.127599 0.485962 -0.069768 -0.409623 -0.429453 -0.110851 -0.224775 -0.207169 0.013341 -0.180792 -0.185234 0.016178 0.00000 -1.23650883e+00 -5.31237223e-01 7.09759110e-05 5.70657689e+02 2.88680024e+01 3.64815692e+02 -7.36406729e-03 -1.80951133e-02 9.82505428e+01 -4.7879 -0.0004 0.0000 0.0006 2.6247 3.6122 24.4059 29.3579 42.0109 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4017 29.3502 42.0073 52.2446 76.8715 97.5974 131.2511 139.5095 141.0255 150.9683 180.5530 185.4179 196.6961 202.5581 212.2534 217.6823 264.6442 287.4382 295.1986 329.2619 370.7806 381.0481 425.8041 463.2259 473.2016 491.8440 498.7245 523.6766 547.2144 549.0272 581.3131 588.8024 628.2496 632.3552 652.4359 661.7748 686.4831 699.5851 731.6173 747.2428 775.6452 782.2274 783.4011 789.2433 809.7721 854.0633 865.6636 911.6139 912.8180 933.4230 986.0872 994.5464 1001.3933 1027.1601 1062.2021 1093.0603 1113.8466 1122.3349 1155.8604 1179.3587 1191.1269 1210.2043 1239.8978 1258.2140 1299.8574 1320.8590 1332.5310 1361.3608 1383.5284 1399.3606 1421.7853 1433.8051 1449.9443 1499.6873 1524.4476 1550.8607 1570.6973 1586.9317 1610.7131 1621.3465 1631.6338 3133.6385 3135.8718 3155.1178 3158.9177 3174.7257 3199.8904 17.8741 8.2810 35.1374 10.7481 12.0575 10.2130 26.5431 60.5040 7.7237 78.2874 4.7841 18.8372 5.7724 12.2571 28.8535 37.6362 8.1318 5.6677 14.3454 9.4710 8.9233 8.5990 5.2210 8.2959 3.4330 8.4759 5.1595 10.6581 7.4117 8.3030 9.2570 8.3997 4.6320 12.0589 3.3671 10.5841 9.9742 10.5708 9.2761 10.1159 1.7397 5.6472 1.5166 8.0477 8.1620 2.5397 8.5421 10.7846 1.3706 1.4576 1.3404 1.3628 6.0058 4.1506 2.6395 2.4811 4.2376 6.0064 2.4969 1.2598 2.3520 1.7626 1.9245 4.2685 5.6007 7.6053 4.9812 5.9412 4.0844 5.6537 5.2570 2.5374 2.9897 4.4128 11.2803 11.7928 7.2834 6.0195 10.4672 7.9435 10.7296 1.0876 1.0872 1.0933 1.0965 1.0975 1.0946 0.0063 0.0042 0.0365 0.0173 0.0420 0.0573 0.2694 0.6938 0.0905 1.0513 0.0919 0.3816 0.1316 0.2963 0.7659 1.0508 0.3356 0.2759 0.7365 0.6050 0.7228 0.7356 0.5577 1.0488 0.4529 1.2081 0.7561 1.7221 1.3076 1.4746 1.8431 1.7158 1.0772 2.8411 0.8445 2.7310 2.7694 3.0482 2.9254 3.3280 0.6167 2.0359 0.5484 2.9536 3.1534 1.0915 3.7715 5.2805 0.6729 0.7483 0.7679 0.7942 3.5484 2.5801 1.7546 1.7466 3.0976 4.4577 1.9655 1.0324 1.9661 1.5210 1.7432 3.9814 5.5755 7.8177 5.2112 6.4874 4.6064 6.5229 6.2612 3.0734 3.7032 5.8474 15.4453 16.7114 10.5868 8.9316 15.9999 12.3030 16.8297 6.2922 6.2992 6.4123 6.4466 6.5173 6.6036 0.2008 0.0033 0.0049 1.3186 0.3906 0.4578 0.3238 0.2023 0.0476 0.0012 1.7800 0.0580 2.3914 0.5294 2.6469 0.1838 6.2494 1.9158 0.9398 0.0516 0.2387 2.1136 0.8328 25.9246 0.0023 2.9784 0.9864 6.0467 0.2406 2.7969 0.0815 2.3084 3.4354 32.3881 0.1567 24.4032 0.0910 33.4365 8.7191 7.4237 32.8107 1.3679 22.5730 9.1345 0.0803 84.0542 1.9154 28.3632 0.6830 0.3519 0.0397 4.3976 2.9100 0.7836 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