Gaussian 09 GINC-KIMIK2125 CBGUSER 000080689 EM64L-G09RevD.01 11-Jun-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 663.8484000000003 0 1 AuxInfo=1/0/N:31,30,27,28,20,26,17,18,13,16,11,12,22,24,10,19,21,23,25,14,15,29,3,4,1,2,7,8,9,6,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:43BrBrBrBrOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s14;s13;s2s15;s3s17;s7s19s22;s4s18;s8s21s24;s16;s20;s26s27;s6s9s16;s6;s30;s17;s18;s20;s26;s27;s28;s7;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21035.inp" -scrdir="/scratch/" chk=000080689.chk nprocshared=8 mem=31GB #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 000080689 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 79 79 79 79 16 16 16 16 16 12 12 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 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 3 3 3 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 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 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 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 22 24 26 26 27 27 28 30 30 30 31 31 31 19 21 22 24 14 15 29 30 23 38 25 29 11 12 13 14 17 15 18 16 20 19 21 26 29 22 32 24 33 23 27 34 25 23 25 28 35 28 36 37 31 39 40 41 42 43 1.907 1.877 1.8971 1.8682 1.3669 1.3903 1.3669 1.4316 1.3649 0.9727 1.2281 1.2359 1.4843 1.3623 1.4679 1.3928 1.4048 1.4728 1.4676 1.3896 1.3901 1.3985 1.3465 1.3949 1.4581 1.3978 1.088 1.3398 1.0854 1.3913 1.3949 1.0872 1.4966 1.391 1.4902 1.3949 1.0871 1.3948 1.086 1.0861 1.5137 1.0956 1.0956 1.0935 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 14 29 23 11 11 12 10 10 14 10 10 15 10 10 16 5 5 11 5 5 12 13 13 26 11 11 22 12 12 24 1 1 14 13 13 27 2 2 15 3 3 17 7 7 19 4 4 18 8 8 21 16 16 28 20 20 28 26 26 27 6 6 9 6 6 6 31 31 39 30 30 30 41 41 42 5 6 7 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 15 30 38 12 13 13 14 17 17 15 18 18 16 20 20 11 19 19 12 21 21 26 29 29 22 32 32 24 33 33 14 23 23 27 34 34 15 25 25 17 23 23 19 22 22 18 25 25 21 24 24 28 35 35 28 36 36 27 37 37 9 16 16 31 39 40 39 40 40 41 42 43 42 43 43 120.0487 116.7203 108.4812 117.7551 122.4288 119.8161 119.4712 122.492 118.0369 120.7946 121.7517 117.4537 121.1372 118.1304 120.7324 122.3278 116.3562 121.316 119.6026 118.9458 121.4516 119.6398 122.0728 118.2874 120.9297 120.2824 118.7879 122.7661 119.328 117.906 120.444 119.5874 119.9686 119.6282 121.3022 119.0695 122.6423 116.54 120.8177 118.5839 121.3156 120.1005 120.407 119.9446 119.6484 121.8556 118.0487 120.0957 121.4001 121.1846 117.4152 119.9943 120.7167 119.289 119.9958 120.0064 119.9978 120.0094 120.0 119.9906 124.2731 111.4297 124.2971 109.007 109.3248 109.4028 109.8163 109.8592 109.4149 110.976 110.6084 110.559 108.8751 108.8613 106.8467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 14 14 30 30 29 29 29 38 38 12 12 13 13 11 11 13 13 11 11 12 12 10 10 17 17 10 10 14 14 10 10 18 18 10 10 15 15 10 10 20 20 10 10 16 16 5 5 11 11 5 5 12 12 13 13 29 29 13 13 26 26 11 11 32 32 12 12 33 33 1 1 14 14 13 13 34 34 2 2 15 15 3 3 17 17 4 4 18 18 16 16 35 35 20 20 36 36 6 6 6 39 39 39 40 40 40 5 5 5 5 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 30 30 14 14 15 15 29 29 30 30 30 23 23 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 26 26 26 26 29 29 29 29 22 22 22 22 24 24 24 24 23 23 23 23 27 27 27 27 25 25 25 25 23 23 23 23 25 25 25 25 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 11 19 12 21 9 16 31 39 40 19 22 14 17 14 17 15 18 15 18 16 20 16 20 5 19 5 19 22 32 22 32 5 21 5 21 24 33 24 33 26 29 26 29 27 34 27 34 1 23 1 23 2 25 2 25 28 35 28 35 6 9 6 9 3 23 3 23 4 25 4 25 7 22 7 22 28 36 28 36 8 24 8 24 7 19 7 19 8 21 8 21 27 37 27 37 26 37 26 37 41 42 43 41 42 43 41 42 43 -0.0355 -179.9994 0.0294 -179.9756 -0.0076 -179.9405 -179.9953 -59.9451 59.8551 0.0457 179.9897 0.0094 179.9817 -179.9677 0.0046 -0.0147 -179.9999 179.963 -0.0222 89.9502 -89.9954 -90.0265 90.028 0.016 179.9781 -179.9575 0.0046 -179.9821 -0.016 -0.0095 179.9566 -0.0041 -179.999 179.9818 -0.0131 -179.9764 0.0519 0.0379 -179.9339 -179.9298 0.0031 0.0143 179.9473 179.9362 -0.0059 -0.0096 -179.9517 -0.0959 179.9761 179.9398 0.0118 -0.0307 179.9674 179.9642 -0.0377 -0.0042 179.9761 -179.9397 0.0406 -89.9942 90.0729 89.9396 -89.9933 -179.9678 -0.0021 0.0656 -179.9687 179.9733 -0.0094 -0.0545 179.9627 -0.0079 -179.952 179.9207 -0.0234 -0.0052 -179.9916 179.9382 -0.0482 0.1767 -179.9369 -179.8215 0.0648 0.039 179.9833 -179.9257 0.0186 -0.1375 179.9758 179.8458 -0.0408 -0.0104 179.9923 -179.991 0.0117 0.0151 -179.9876 -179.9984 -0.0011 179.9311 -59.1168 59.0296 60.1848 -178.8631 -60.7168 -60.2012 60.7509 178.8973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 258 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 43 43 43 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= 21321 NPrTT= 107580 LenC2= 18794 LenP2D= 57986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 1.92D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00518 0.00743 0.00955 0.01068 0.01459 0.01528 0.01685 0.01732 0.01788 0.01843 0.01889 0.01942 0.01987 0.02022 0.02047 0.02087 0.02099 0.02135 0.02153 0.02155 0.02157 0.02164 0.02166 0.02171 0.02178 0.02183 0.02197 0.02206 0.02237 0.02271 0.02280 0.02502 0.03049 0.04457 0.04817 0.05491 0.05622 0.05865 0.06671 0.10981 0.13612 0.15305 0.15600 0.15944 0.15970 0.15999 0.16005 0.16038 0.16054 0.16104 0.16300 0.18016 0.18466 0.18678 0.19516 0.20065 0.21209 0.22008 0.22274 0.22539 0.22705 0.23607 0.24198 0.24600 0.24683 0.24826 0.24947 0.24990 0.25000 0.25000 0.25002 0.25016 0.25049 0.25092 0.25139 0.25494 0.25832 0.26259 0.27243 0.29924 0.31336 0.31964 0.32418 0.33609 0.33771 0.34180 0.34241 0.34307 0.34407 0.34565 0.35123 0.35155 0.35182 0.35271 0.35311 0.35396 0.35921 0.36661 0.37484 0.40768 0.41387 0.42113 0.42476 0.44509 0.45083 0.45736 0.46264 0.46359 0.46823 0.46950 0.48001 0.48476 0.49817 0.50470 0.51912 0.52629 0.52874 0.54184 0.57373 0.67525 0.86870 0.89701 RFO step: Lambda=-1.49952671D-08. 1 2 0.00099266 0.00000034 0.00000019 0.00000014 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 R40 R41 R42 R43 R44 R45 R46 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.67766 3.65312 3.66873 3.66895 2.62509 2.66308 2.62510 2.83437 2.60553 1.88415 2.40047 2.37406 2.74327 2.64974 2.83487 2.69867 2.69193 2.75451 2.73452 2.70029 2.68240 2.65949 2.61335 2.68480 2.83787 2.63927 2.06501 2.59771 2.06540 2.68218 2.66761 2.06989 2.79478 2.69692 2.82474 2.65989 2.06876 2.67102 2.06932 2.06866 2.88097 2.08739 2.08759 2.08804 2.08591 2.08527 2.09751 2.02945 1.93061 2.08408 2.08209 2.11494 2.07365 2.15132 2.05821 2.09803 2.14338 2.04144 2.17107 2.04093 2.07089 2.12465 2.04636 2.11218 2.08779 2.05744 2.13792 2.08592 2.18319 2.01390 2.11438 2.08009 2.08871 2.11321 2.06465 2.10532 2.10104 2.07794 2.10420 2.11740 2.07396 2.09183 2.10803 2.04455 2.13060 2.09928 2.07492 2.10899 2.14670 2.06808 2.06841 2.09794 2.02593 2.15930 2.15283 2.14647 1.98388 2.11444 2.05177 2.11697 2.09178 2.08989 2.10151 2.08593 2.09602 2.10123 2.14544 1.97317 2.16450 1.86574 1.88169 1.88503 1.96761 1.96976 1.89033 1.91038 1.94104 1.94106 1.88610 1.88646 1.89717 -0.02041 3.12439 0.01561 -3.13493 -0.00920 3.11923 -3.13775 -1.01790 1.02118 -0.00470 3.13576 0.03176 -3.11406 3.10491 -0.04091 -0.03653 3.13384 -3.10836 0.06201 1.46410 -1.65117 -1.74718 1.42074 -0.00324 3.13502 -3.14083 -0.00257 -3.13688 0.00666 0.00052 -3.13912 0.01322 -3.11900 3.12768 -0.00455 3.12066 -0.01624 0.00697 -3.12993 -3.11096 0.05180 0.00389 -3.11653 3.11424 -0.02464 -0.00260 -3.14148 -0.00181 3.14129 -3.14022 0.00289 0.00637 -3.13438 3.13874 -0.00200 -0.00068 -3.13809 3.12175 -0.01567 0.06871 -3.08622 -3.05250 0.07576 -3.14101 0.00123 -0.00138 3.14086 -3.14032 -0.00302 -0.00352 3.13377 -0.00074 -3.14119 3.13937 -0.00109 -0.00197 3.13973 3.13688 -0.00461 0.00261 -3.13498 -3.13980 0.00580 0.00077 3.14128 -3.14146 -0.00095 -0.00349 3.13411 -3.14095 -0.00335 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0.00000 0.00002 -0.00003 -0.00017 -0.00011 0.00027 0.00026 0.00009 0.00011 -0.00011 -0.00010 -0.00014 0.00000 -0.00003 -0.00001 0.00000 -0.00011 -0.00011 0.00011 0.00001 0.00022 0.00012 -0.00073 -0.00058 -0.00084 -0.00069 0.00003 -0.00002 0.00003 -0.00003 0.00004 0.00006 0.00004 0.00007 -0.00024 -0.00023 -0.00015 -0.00013 0.00016 0.00020 0.00007 0.00010 0.00011 0.00014 -0.00005 -0.00002 -0.00007 -0.00001 0.00007 0.00013 -0.00005 -0.00005 0.00001 0.00001 0.00008 0.00010 0.00006 0.00008 0.00000 -0.00010 -0.00003 -0.00013 0.00021 0.00024 0.00025 0.00027 -0.00001 -0.00004 -0.00003 -0.00006 0.00002 0.00005 -0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00004 -0.00001 -0.00010 -0.00007 0.00008 0.00005 0.00006 0.00003 0.00001 -0.00002 0.00005 0.00002 -0.00010 -0.00007 -0.00013 -0.00010 0.00003 0.00008 0.00013 0.00018 -0.00001 -0.00006 -0.00004 -0.00009 0.00013 0.00013 0.00011 0.00012 0.00012 0.00010 0.00015 0.00015 0.00013 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00006 -0.00001 -0.00008 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 0.00001 -0.00022 -0.00020 0.00031 0.00016 -0.00012 0.00004 0.00078 0.00086 0.00082 0.00005 0.00007 0.00013 0.00005 0.00018 0.00010 -0.00004 0.00003 -0.00010 -0.00003 0.00055 0.00030 0.00060 0.00035 0.00000 -0.00002 0.00007 0.00005 0.00001 0.00005 -0.00006 -0.00002 -0.00017 -0.00002 -0.00024 -0.00009 0.00000 -0.00007 0.00007 0.00000 -0.00022 -0.00027 0.00004 -0.00002 0.00017 0.00013 -0.00007 -0.00011 -0.00006 -0.00004 -0.00004 -0.00002 0.00013 0.00019 -0.00002 0.00004 -0.00002 0.00013 0.00003 0.00018 -0.00122 -0.00105 -0.00127 -0.00111 -0.00001 0.00003 -0.00005 -0.00001 -0.00003 -0.00001 0.00004 0.00007 0.00003 0.00001 0.00001 -0.00001 0.00007 0.00002 0.00011 0.00007 0.00009 0.00008 0.00003 0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 0.00002 0.00003 -0.00013 -0.00013 -0.00004 -0.00005 0.00000 -0.00001 0.00039 0.00035 0.00038 0.00035 0.00030 0.00033 0.00032 0.00027 0.00031 0.00000 0.00003 0.00001 0.00003 0.00004 -0.00004 -0.00006 0.00011 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00006 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00007 -0.00005 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00005 0.00007 0.00000 -0.00009 0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00004 -0.00003 0.00001 -0.00002 -0.00039 -0.00032 0.00058 0.00042 -0.00003 0.00015 0.00067 0.00075 0.00067 0.00004 0.00004 0.00012 0.00005 0.00006 0.00000 0.00007 0.00004 0.00012 0.00009 -0.00018 -0.00028 -0.00024 -0.00034 0.00004 -0.00004 0.00010 0.00003 0.00005 0.00011 -0.00002 0.00005 -0.00042 -0.00025 -0.00039 -0.00022 0.00017 0.00013 0.00014 0.00010 -0.00011 -0.00014 -0.00001 -0.00003 0.00010 0.00011 0.00000 0.00002 -0.00010 -0.00009 -0.00003 -0.00001 0.00021 0.00029 0.00005 0.00013 -0.00002 0.00003 0.00000 0.00005 -0.00100 -0.00081 -0.00103 -0.00084 -0.00001 -0.00001 -0.00008 -0.00007 -0.00001 0.00004 0.00003 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00017 0.00013 0.00009 0.00005 0.00003 0.00003 0.00003 0.00002 -0.00012 -0.00008 -0.00018 -0.00014 0.00005 0.00010 0.00000 0.00005 -0.00006 -0.00011 -0.00005 -0.00010 0.00052 0.00048 0.00050 0.00046 0.00042 0.00043 0.00046 0.00042 0.00044 3.67766 3.65315 3.66873 3.66898 2.62513 2.66304 2.62504 2.83448 2.60552 1.88415 2.40047 2.37407 2.74326 2.64978 2.83484 2.69866 2.69194 2.75452 2.73454 2.70033 2.68239 2.65946 2.61337 2.68474 2.83792 2.63927 2.06502 2.59771 2.06540 2.68220 2.66763 2.06989 2.79473 2.69691 2.82475 2.65992 2.06875 2.67101 2.06932 2.06866 2.88092 2.08739 2.08760 2.08805 2.08591 2.08526 2.09750 2.02939 1.93063 2.08408 2.08212 2.11491 2.07367 2.15132 2.05819 2.09800 2.14340 2.04144 2.17115 2.04088 2.07087 2.12463 2.04635 2.11220 2.08782 2.05743 2.13790 2.08594 2.18318 2.01389 2.11439 2.08008 2.08872 2.11319 2.06466 2.10533 2.10105 2.07794 2.10420 2.11740 2.07398 2.09180 2.10799 2.04456 2.13063 2.09927 2.07491 2.10900 2.14670 2.06809 2.06839 2.09792 2.02593 2.15933 2.15287 2.14646 1.98385 2.11443 2.05178 2.11696 2.09179 2.08988 2.10151 2.08592 2.09602 2.10124 2.14546 1.97320 2.16444 1.86580 1.88168 1.88495 1.96765 1.96976 1.89031 1.91036 1.94105 1.94110 1.88607 1.88648 1.89715 -0.02081 3.12407 0.01618 -3.13451 -0.00923 3.11938 -3.13708 -1.01715 1.02186 -0.00465 3.13579 0.03188 -3.11401 3.10498 -0.04092 -0.03646 3.13388 -3.10823 0.06210 1.46392 -1.65145 -1.74741 1.42040 -0.00320 3.13498 -3.14072 -0.00254 -3.13683 0.00678 0.00050 -3.13908 0.01280 -3.11926 3.12729 -0.00477 3.12083 -0.01611 0.00711 -3.12983 -3.11106 0.05167 0.00389 -3.11657 3.11434 -0.02452 -0.00260 -3.14146 -0.00192 3.14120 -3.14025 0.00287 0.00657 -3.13409 3.13879 -0.00188 -0.00070 -3.13806 3.12175 -0.01562 0.06771 -3.08704 -3.05353 0.07492 -3.14103 0.00122 -0.00146 3.14079 -3.14033 -0.00298 -0.00350 3.13385 -0.00074 -3.14119 3.13935 -0.00110 -0.00194 3.13974 3.13689 -0.00461 0.00278 -3.13485 -3.13971 0.00585 0.00081 3.14131 -3.14143 -0.00093 -0.00362 3.13403 -3.14113 -0.00349 -0.00387 -3.14085 3.13334 -0.00364 0.00516 -3.14105 -3.13652 0.00045 3.13152 -1.06892 1.04825 1.06689 -3.13355 -1.01638 -1.08181 1.00093 3.11809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.005918 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.176712e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 22 24 26 26 27 27 28 30 30 30 31 31 31 19 21 22 24 14 15 29 30 23 38 25 29 11 12 13 14 17 15 18 16 20 19 21 26 29 22 32 24 33 23 27 34 25 23 25 28 35 28 36 37 31 39 40 41 42 43 1.9461 1.9331 1.9414 1.9415 1.3891 1.4092 1.3891 1.4999 1.3788 0.997 1.2703 1.2563 1.4517 1.4022 1.5001 1.4281 1.4245 1.4576 1.447 1.4289 1.4195 1.4073 1.3829 1.4207 1.5017 1.3966 1.0928 1.3747 1.093 1.4193 1.4116 1.0953 1.4789 1.4271 1.4948 1.4076 1.0947 1.4134 1.095 1.0947 1.5245 1.1046 1.1047 1.1049 1.1038 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 14 29 23 11 11 12 10 10 14 10 10 15 10 10 16 5 5 11 5 5 12 13 13 26 11 11 22 12 12 24 1 1 14 13 13 27 2 2 15 3 3 17 7 7 19 4 4 18 8 8 21 16 16 28 20 20 28 26 26 27 6 6 9 6 6 6 31 31 39 30 30 30 41 41 42 5 6 7 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 15 30 38 12 13 13 14 17 17 15 18 18 16 20 20 11 19 19 12 21 21 26 29 29 22 32 32 24 33 33 14 23 23 27 34 34 15 25 25 17 23 23 19 22 22 18 25 25 21 24 24 28 35 35 28 36 36 27 37 37 9 16 16 31 39 40 39 40 40 41 42 43 42 43 43 120.1785 116.2789 110.6159 119.4091 119.2947 121.177 118.8111 123.2617 117.9267 120.2081 122.8066 116.9659 124.3933 116.9368 118.6533 121.7334 117.2476 121.0187 119.6217 117.8825 122.4937 119.5143 125.0874 115.3882 121.1452 119.1805 119.6742 121.0777 118.296 120.6257 120.3809 119.0571 120.5619 121.318 118.8289 119.8529 120.7814 117.1443 122.0742 120.2799 118.884 120.8361 122.9966 118.4922 118.5111 120.2032 116.0774 123.7189 123.348 122.9838 113.6678 121.1484 117.5575 121.2937 119.8504 119.7417 120.4079 119.5148 120.0928 120.3918 122.9245 113.0542 124.0166 106.8989 107.8126 108.0045 112.7356 112.8588 108.3082 109.4569 111.2135 111.2145 108.0655 108.0863 108.6998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 15 15 14 14 30 30 29 29 29 38 38 12 12 13 13 11 11 13 13 11 11 12 12 10 10 17 17 10 10 14 14 10 10 18 18 10 10 15 15 10 10 20 20 10 10 16 16 5 5 11 11 5 5 12 12 13 13 29 29 13 13 26 26 11 11 32 32 12 12 33 33 1 1 14 14 13 13 34 34 2 2 15 15 3 3 17 17 4 4 18 18 16 16 35 35 20 20 36 36 6 6 6 39 39 39 40 40 5 5 5 5 6 6 6 6 6 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 30 14 14 15 15 29 29 30 30 30 23 23 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 26 26 26 26 29 29 29 29 22 22 22 22 24 24 24 24 23 23 23 23 27 27 27 27 25 25 25 25 23 23 23 23 25 25 25 25 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 11 19 12 21 9 16 31 39 40 19 22 14 17 14 17 15 18 15 18 16 20 16 20 5 19 5 19 22 32 22 32 5 21 5 21 24 33 24 33 26 29 26 29 27 34 27 34 1 23 1 23 2 25 2 25 28 35 28 35 6 9 6 9 3 23 3 23 4 25 4 25 7 22 7 22 28 36 28 36 8 24 8 24 7 19 7 19 8 21 8 21 27 37 27 37 26 37 26 37 41 42 43 41 42 43 41 42 -1.1695 179.0145 0.8942 -179.6182 -0.5269 178.7185 -179.7796 -58.3216 58.5094 -0.2692 179.6656 1.8195 -178.4227 177.8983 -2.344 -2.0929 179.5558 -178.0957 3.553 83.8869 -94.6048 -100.1058 81.4025 -0.1855 179.6236 -179.9562 -0.1472 -179.7301 0.3818 0.0297 -179.8585 0.7574 -178.7057 179.2026 -0.2605 178.8009 -0.9305 0.3995 -179.3319 -178.2446 2.9681 0.2231 -178.5642 178.4326 -1.4116 -0.1492 -179.9933 -0.1038 179.9826 -179.9211 0.1653 0.3647 -179.5866 179.8367 -0.1147 -0.0388 -179.7994 178.8628 -0.8978 3.9365 -176.8276 -174.8953 4.3405 -179.9667 0.0705 -0.0791 179.9581 -179.9271 -0.1733 -0.2019 179.5519 -0.0423 -179.9772 179.8724 -0.0624 -0.1128 179.893 179.7298 -0.2644 0.1496 -179.6209 -179.8974 0.3321 0.0443 179.9821 -179.9924 -0.0546 -0.2002 179.5713 -179.9633 -0.1919 -0.2245 -179.9635 179.5271 -0.2118 0.2989 -179.9629 -179.7069 0.0312 179.393 -61.2722 60.0317 61.1019 -179.5633 -58.2594 -62.01 57.3248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 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-15.6162 -4.7382 -36.0885 22.4839 13.6046 15.4653 -15.6162 -4.7382 -132.9719 229.4408 6.8137 -82.4952 139.9263 3.3572 -29.5354 98.0887 -17.0188 -5.1850 -12226.1479 -7269.3308 -2133.2496 322.6727 -286.9449 220.6145 -56.0953 -267.3990 44.5896 -3294.6133 -2256.9138 -1683.4248 48.0498 -105.9444 -79.7571 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 0 0 0 0 0 0 663.8484000000003 AuxInfo=1/0/N:31,30,27,28,20,26,17,18,13,16,11,12,22,24,10,19,21,23,25,14,15,29,3,4,1,2,7,8,9,6,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:43BrBrBrBrOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s14;s13;s2s15;s3s17;s7s19s22;s4s18;s8s21s24;s16;s20;s26s27;s6s9s16;s6;s30;s17;s18;s20;s26;s27;s28;s7;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.646566 0.000000 5.803439 9.159478 0.000000 9.186076 5.837097 10.817549 0.000000 3.059960 3.059603 6.145825 6.170389 0.000000 6.350596 6.436290 5.934104 6.152905 4.261808 0.000000 3.162700 7.418485 3.061815 10.701559 4.846639 6.416456 0.000000 7.383887 3.129399 10.654472 3.114566 4.813901 6.578544 9.658749 0.000000 8.451200 8.710279 6.570811 7.313104 6.514718 2.324893 7.895843 8.454969 0.000000 5.391043 5.365898 5.433190 5.385859 2.859745 2.682546 5.694200 5.623196 4.394437 0.000000 4.266994 5.441886 4.251087 6.692801 2.460875 3.113934 4.242877 6.438467 4.900960 1.451674 0.000000 5.459129 4.278949 6.685896 4.255625 2.478153 3.218372 6.478500 4.221592 5.140511 1.402180 2.464247 0.000000 6.765300 6.758224 5.599961 5.581636 4.359088 2.870411 6.581238 6.550440 3.746893 1.500148 2.547339 2.528720 0.000000 2.922053 4.433885 4.757841 6.984846 1.389137 3.889434 3.733151 6.062903 5.962562 2.478891 1.428072 2.828857 3.848215 0.000000 4.450418 2.895835 6.999704 4.761327 1.409242 3.990023 6.123555 3.669255 6.178858 2.479411 2.848785 1.457625 3.866095 2.425664 0.000000 7.592099 7.687567 5.827651 6.109255 5.318055 2.412217 7.152473 7.350538 2.438109 2.591143 3.432381 3.539242 1.428934 4.745071 4.849476 0.000000 4.767051 6.779302 2.907583 7.916312 3.733574 3.609725 3.695580 7.855566 4.870380 2.530800 1.424509 3.788774 2.969743 2.444200 4.271243 3.552696 0.000000 6.817471 4.792423 7.934538 2.888681 3.771193 3.795490 7.917894 3.684898 5.351818 2.501743 3.815616 1.447046 2.964574 4.273556 2.476194 3.776467 5.030106 0.000000 1.946134 5.095968 4.235774 8.360159 2.387561 4.863537 2.459089 7.200157 6.813410 3.778858 2.468068 4.235805 5.015043 1.407341 3.689921 5.807744 2.820949 5.679478 0.000000 7.493106 7.407152 6.043943 5.789760 5.137795 4.285878 7.210607 7.007979 4.887772 2.488896 3.406440 3.289105 1.419466 4.651999 4.598747 2.449883 3.670251 3.477907 5.760882 0.000000 5.095109 1.933150 8.347474 4.272599 2.391917 4.994563 7.237031 2.422046 7.157738 3.755020 4.230908 2.490571 5.018901 3.668535 1.382926 5.950836 5.652088 2.859387 4.778238 5.656660 0.000000 4.243848 7.227152 1.941407 9.143936 4.204758 4.635745 2.411470 8.757200 5.873869 3.803381 2.457203 4.920563 4.366291 2.816475 5.090674 4.871809 1.396643 6.259589 2.446442 4.990313 6.422797 0.000000 2.912925 6.511502 2.912473 9.365106 3.699066 5.199336 1.378789 8.491251 6.792691 4.315880 2.864952 5.124596 5.244545 2.454895 4.879109 5.880822 2.455757 6.557387 1.419350 5.921588 6.076888 1.427148 0.000000 7.254241 4.279124 9.136856 1.941524 4.229459 4.824428 8.803585 2.432160 6.440538 3.748955 4.920306 2.457080 4.339155 5.074146 2.820262 5.092595 6.232999 1.374650 6.434664 4.766120 2.489283 7.374844 7.485624 0.000000 6.572622 2.921138 9.433506 2.924965 3.773295 5.443108 8.600711 1.270273 7.363605 4.352944 5.198668 2.951408 5.310735 4.928933 2.504367 6.151318 6.608791 2.530888 6.148025 5.821361 1.478932 7.555270 7.379823 1.494790 0.000000 8.910418 9.012141 6.449690 6.761226 6.678818 3.687510 8.205518 8.425647 2.825452 3.870207 4.689689 4.783707 2.461826 6.062704 6.163350 1.420734 4.574635 4.784289 7.070671 2.809509 7.217024 5.834585 6.994200 6.059820 7.269300 0.000000 8.824057 8.771795 6.648685 6.476434 6.535432 5.110345 8.255801 8.127664 5.089768 3.806857 4.673229 4.604138 2.467931 5.990282 5.968083 2.838811 4.670160 4.555736 7.031609 1.411641 6.975582 5.935895 7.028662 5.789833 6.992068 2.437066 0.000000 9.463629 9.499040 6.836286 6.937333 7.203290 4.871472 8.709654 8.781311 4.232864 4.350328 5.203083 5.223989 2.853016 6.595036 6.641637 2.463428 5.055662 5.120045 7.609074 2.444750 7.667741 6.310569 7.507515 6.372261 7.646100 1.407556 1.413445 0.000000 7.456066 7.625301 5.998484 6.475002 5.355446 1.389144 7.098840 7.453768 1.256297 3.140222 3.736783 3.918215 2.600783 4.830130 4.992161 1.501736 3.890657 4.245003 5.792057 3.867772 6.030850 5.026901 5.894637 5.410224 6.304262 2.470471 4.335881 3.789299 0.000000 6.609119 6.743054 6.604998 6.922738 4.904572 1.499883 6.804710 7.061660 2.751429 4.032103 4.218261 4.345979 4.370114 4.652146 4.776259 3.796075 4.654567 4.883875 5.400320 5.785671 5.583990 5.397787 5.752571 5.664790 6.065159 4.921618 6.573233 6.210470 2.454449 0.000000 5.617019 5.608389 6.896624 6.897289 4.121195 2.429661 6.398770 6.367805 4.240427 4.218281 4.200808 4.216797 5.014850 4.144948 4.161555 4.829599 4.895035 4.917093 4.787552 6.403458 4.791397 5.447075 5.414258 5.452680 5.468969 6.112590 7.412454 7.289127 3.722483 1.524543 0.000000 5.859790 7.616568 3.005805 8.012647 4.628702 3.635212 4.567765 8.358240 4.384821 2.765724 2.177445 4.155513 2.605391 3.436055 4.933443 2.956624 1.092758 5.188491 3.913703 3.182134 6.307728 2.157746 3.443024 6.494703 7.090372 3.736839 3.924147 4.162607 3.507775 4.802386 5.354237 0.000000 7.644398 5.885246 8.022567 3.000203 4.656722 3.812077 8.404810 4.577143 4.911896 2.733464 4.175976 2.188132 2.593793 4.925527 3.465653 3.218001 5.182974 1.092963 6.322133 2.953736 3.952165 6.514757 7.026685 2.148256 3.520426 3.988376 3.784658 4.238764 3.892775 5.017773 5.365139 5.108745 0.000000 7.165629 6.990982 6.229535 5.750204 4.855052 4.950218 7.089984 6.698847 5.862403 2.654384 3.438556 3.224019 2.171192 4.474119 4.343149 3.439685 3.850883 3.489033 5.558765 1.095337 5.333825 5.059711 5.824427 4.641701 5.548655 3.904845 2.175279 3.436900 4.763243 6.430893 6.833665 3.591063 3.195408 0.000000 9.607934 9.762497 6.908510 7.384504 7.459856 3.970479 8.791519 9.133479 2.428192 4.743928 5.487819 5.625035 3.438740 6.829519 6.965897 2.157788 5.287094 5.583530 7.778702 3.903863 7.989848 6.457040 7.637294 6.797765 8.011060 1.094738 3.439716 2.186420 2.599972 4.955589 6.309197 4.431747 4.779731 4.999167 0.000000 9.477844 9.378453 7.242119 6.923363 7.243324 6.182727 8.884839 8.651338 6.159685 4.662604 5.473651 5.363367 3.454135 6.726949 6.669166 3.933799 5.442470 5.242630 7.727258 2.173832 7.611534 6.628003 7.703717 6.375746 7.571065 3.433287 1.095036 2.182602 5.430657 7.654908 8.449211 4.717606 4.483620 2.500114 4.353949 0.000000 10.520876 10.566830 7.546736 7.678876 8.296451 5.828367 9.626428 9.724422 4.867031 5.444811 6.268354 6.295399 3.947695 7.669757 7.721890 3.452820 6.025276 6.101298 8.647953 3.439649 8.718705 7.218684 8.471002 7.299855 8.625597 2.173640 2.182140 1.094687 4.644024 7.093780 8.255395 5.068631 5.157814 4.345109 2.525098 2.521514 0.000000 2.537086 7.070083 4.058660 10.873667 4.806494 6.886323 0.997048 9.548860 8.538518 6.136455 4.712127 6.739150 7.176470 3.913867 6.170614 7.814415 4.418696 8.185586 2.516002 7.830851 7.148972 3.255204 1.965514 8.944202 8.574050 8.945651 8.958776 9.468551 7.707110 7.175893 6.565235 5.375511 8.780216 7.634495 9.552010 9.584688 10.421892 0.000000 7.603509 7.233076 7.600655 6.714102 5.707670 2.117410 7.907574 7.139772 2.689744 4.681343 5.113647 4.835993 4.833888 5.599574 5.362087 4.090806 5.602944 5.068153 6.440830 6.203963 6.003028 6.438579 6.838220 5.729603 6.239841 5.042307 6.862278 6.367170 2.701470 1.104601 2.201374 5.638585 5.087169 6.918198 4.926573 7.943025 7.169710 8.272954 0.000000 6.834042 7.591936 6.160257 7.969987 5.529121 2.119979 6.583699 8.119954 2.688281 4.613407 4.554993 5.167048 4.828848 5.042614 5.602691 4.108450 4.666255 5.818808 5.569024 6.220983 6.515471 5.227198 5.666825 6.692029 7.096531 5.098698 6.908862 6.430573 2.705893 1.104705 2.202970 4.742497 5.886439 6.922807 4.999311 7.995795 7.248936 7.027257 1.790852 0.000000 6.126922 6.146550 7.604161 7.658464 4.993232 3.399628 6.964578 6.987362 4.878801 5.322190 5.239353 5.273824 6.093764 5.068855 5.100751 5.810336 5.853576 5.907088 5.538172 7.491375 5.573514 6.262905 6.129672 6.314662 6.221030 7.029577 8.464193 8.263673 4.581660 2.160406 1.104942 6.321510 6.362286 7.937896 7.113224 9.513283 9.193224 7.056190 2.545107 2.552770 0.000000 4.606785 5.336875 6.074923 7.353199 3.491804 2.695953 5.327142 6.576498 4.670136 3.963704 3.589644 4.112625 4.936647 3.337866 3.884727 4.946219 4.215757 5.095079 3.781021 6.278709 4.676891 4.573085 4.391562 5.715560 5.614040 6.288407 7.376522 7.381545 4.012643 2.181851 1.103816 4.838951 5.624935 6.606553 6.592266 8.378805 8.386450 5.465386 3.117678 2.549724 1.787664 0.000000 5.680567 4.802586 7.526392 5.955520 3.755455 2.685466 6.892278 5.306753 4.667231 4.027931 4.264214 3.671486 4.928284 4.120219 3.513162 4.921026 5.224218 4.201241 4.968765 6.247981 3.917260 5.912704 5.818976 4.535717 4.468088 6.233188 7.320035 7.315343 4.002334 2.181607 1.103478 5.710542 4.766902 6.586980 6.529790 8.315159 8.307658 6.991193 2.553330 3.118444 1.787627 1.793628 0.000000 0.0938310 0.0623325 0.0427278 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= 327 328 328 328 328 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 21321 NPrTT= 107580 LenC2= 18891 LenP2D= 58322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 2.15D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 328 328 328 328 328 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1273.09168622173 -1272.22951859879 0.862167622936 -1273.03201076776 -0.802492168968 -1273.39358343064 -0.361572662883 -1273.47729441802 -0.083710987377 -1273.56078655377 -0.083492135755 -1273.57032654436 -0.009539990584 -1273.57314636690 -0.002819822541 -1273.57346366913 -0.000317302236 -1273.57348046444 -0.000016795308 -1273.57348752552 -0.000007061078 -1273.57348900288 -0.000001477357 -1273.57348984000 -0.000000837121 -1273.57349022269 -0.000000382688 -1273.57349027266 -0.000000049973 -1273.57349027692 -0.000000004264 -1273.57349027786 -0.000000000935 -1273.57349027790 -0.000000000044 -1273.57349027804 -0.000000000135 -1273.57349028 19 1.234103689397e+03 -8.658463752040e+03 3.296530160309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003026. IVT= 366100 IEndB= 366100 NGot= 4160749568 MDV= 2519225483 LenX= 2519225483 LenY= 2519110798 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.66729737e+00 1.59112523e+00 -5.82903446e-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 38 39 40 41 42 43 35 35 35 35 8 8 8 8 8 6 6 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 0.003017811 -0.014605809 0.003370289 0.000454202 -0.020453500 0.004257129 -0.017063926 0.003924690 -0.002793618 0.022723829 0.011881476 0.000383069 0.008789671 -0.010324041 0.003206190 -0.011973209 0.005352451 -0.022325610 -0.019330199 0.014386751 -0.005134516 0.050428296 -0.027096158 0.011481621 0.018695394 -0.002786121 0.019949697 -0.030779345 -0.017885446 0.003113738 0.015413652 0.034449671 -0.005381553 0.035071447 -0.011405246 0.006202622 -0.006559954 -0.016517346 -0.003554522 -0.004576680 -0.016181947 0.002663780 -0.013616801 0.024663255 -0.006941686 -0.004829100 0.013723739 -0.005772350 -0.008895894 0.003882526 -0.002226302 -0.030319346 0.009244436 -0.005535627 0.016041283 0.003670364 0.001235145 0.001028069 0.003357231 -0.015316838 0.027590549 0.011285882 0.001016566 0.010346811 0.022360869 -0.003220451 -0.011502107 -0.013285661 0.001162393 -0.006870381 -0.027924606 0.004556783 -0.033270361 0.012325359 -0.006400567 -0.000484414 0.012457854 0.002642001 0.001155995 0.003769811 -0.012090623 0.000184409 0.011526815 -0.001734407 0.000176507 -0.004848629 0.000927974 -0.009425627 -0.008629620 0.029368501 -0.004692227 0.001831368 -0.008418127 0.001602298 0.003385314 0.000074464 -0.006214615 0.005262239 -0.001301666 0.000556474 -0.005722468 -0.001406865 -0.000694149 0.002420812 0.005110668 0.000619895 0.001731103 -0.005927865 -0.000201078 0.005954442 -0.001138634 0.000606757 -0.022758404 0.004625714 0.006803381 -0.003528478 0.002736395 0.006289658 0.002784897 0.004321451 -0.000326456 -0.001704220 0.006145112 -0.003419451 0.005595965 0.000568864 -0.002551069 -0.005571619 -0.002498339 0.050428296 0.012868523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1273.60983698900 -1273.60986965607 -0.000032667071 -1273.60986918266 0.000000473419 -1273.60986978529 -0.000000602638 -1273.60986980333 -0.000000018041 -1273.60986988957 -0.000000086237 -1273.60986989426 -0.000000004688 -1273.60986989438 -0.000000000116 -1273.60986989436 0.000000000014 -1273.60986989 9 1.232296072541e+03 -8.638021129859e+03 3.287351317153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003026. IVT= 366100 IEndB= 366100 NGot= 4160749568 MDV= 2519225483 LenX= 2519225483 LenY= 2519110798 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= 57291 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 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0.81369 0.74366 0.51667 0.79744 0.89612 0.90919 0.22953 -0.21569 -0.06947 1.17434 0.81369 0.76624 0.32715 0.81452 0.91217 0.83080 -0.05906 -0.07471 0.15999 1.17438 0.81365 0.76698 0.31563 0.78917 0.89669 0.86113 -0.04029 -0.10520 0.13396 1.17434 0.81376 0.74836 0.50829 0.80620 0.92484 0.87492 0.20515 -0.17551 0.02760 1.17433 0.81385 0.75136 0.57638 0.89121 0.94843 0.78669 0.00195 0.18865 0.18590 1.17433 0.81385 0.75158 0.55142 0.89174 0.94693 0.79338 -0.01525 0.17017 0.18107 1.17433 0.81394 0.71661 0.82372 0.92178 0.77233 0.88821 0.29213 -0.00869 0.28417 1.17439 0.81394 0.75334 0.55179 0.77460 0.93854 0.89906 0.22534 0.14155 0.09244 1.17442 0.81384 0.72136 0.86789 0.91582 0.78025 0.86179 0.25184 -0.01222 0.27829 1.17441 0.81396 0.72787 0.78302 0.83888 0.87597 0.84348 0.09931 0.12535 0.25119 1.17439 0.81391 0.77036 0.30110 0.81663 0.89506 0.83199 -0.03811 -0.26021 0.09627 1.17457 0.81379 0.74088 0.79331 0.82023 0.87283 0.81733 0.04581 0.13858 0.27249 1.17450 0.81385 0.78163 0.31382 0.87471 0.87706 0.76123 0.02161 -0.10758 0.14130 1.17440 0.81395 0.75453 0.58656 0.74987 0.93403 0.91998 0.20084 0.15040 0.06922 1.17443 0.81411 0.75872 0.53795 0.75628 0.91338 0.92796 0.21914 -0.02831 0.15542 1.17441 0.81412 0.75552 0.55393 0.76296 0.94280 0.90109 0.20757 0.09641 0.01447 1.17457 0.81363 0.79668 0.29089 0.75743 0.79973 0.89927 0.16388 0.08247 0.09555 1.17445 0.81419 0.75160 0.60586 0.95941 0.93493 0.67590 0.18395 0.06860 0.05407 1.17420 0.81434 0.72431 0.70100 0.93783 0.85918 0.92742 0.22254 0.10718 0.19989 0.50898 0.21261 0.50944 0.21651 0.51379 0.22092 0.50822 0.20782 0.51386 0.24144 0.51379 0.24166 0.46989 0.16725 0.51221 0.24970 0.51245 0.25254 0.50638 0.27232 0.50964 0.26224 0.50804 0.25397 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 38 39 40 41 42 43 Br Br Br Br O O O O O C C 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 0.104022 0.084995 0.085050 0.073860 -0.249140 -0.292348 -0.373274 -0.183501 -0.244119 0.258233 0.264898 0.254319 0.204534 0.334877 0.393881 0.092043 -0.318751 -0.259219 -0.678534 -0.364995 -0.653286 -0.533440 0.598611 -0.489815 0.347871 -0.353782 -0.229085 -0.223285 0.125878 -0.222959 -0.667889 0.278414 0.274049 0.265294 0.283960 0.244694 0.244548 0.362861 0.238095 0.235015 0.221305 0.228116 0.237997 0.00000 -2.23072571e+00 1.15427875e+00 -1.08599126e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6699 2.9339 -2.7603 6.9552 -246.5858 -209.6203 -202.5843 28.1285 -14.0589 -9.3558 -26.9890 9.9765 17.0125 28.1285 -14.0589 -9.3558 34.5421 114.3104 -26.2118 -18.9498 78.5148 -35.1581 47.0403 70.4146 -91.7790 28.8327 -11426.5554 -7618.8026 -2643.8124 367.1650 -1078.8205 330.6411 149.2107 -965.8436 436.5705 -3129.1375 -2347.9378 -1832.7977 237.3323 -297.1929 12.2743 0 -1273.6098699 7.667E-9 1.017E-5 -20.0656682,7.4172725,12.6483957,20.9128852,-10.4524813,-6.9558432 C01 [X(C22H12Br4O5)] -2.2307257 1.1542787 -1.0859913 @ -0.000002667 -0.000000224 0.000002484 -0.000006627 -0.000004433 0.000003427 -0.000000448 0.000001800 0.000000075 0.000005486 0.000000030 0.000001647 0.000006706 -0.000000285 0.000021778 -0.000011389 0.000002335 -0.000025936 0.000006296 0.000012044 -0.000000401 0.000012404 -0.000008735 0.000003619 0.000003648 0.000005871 -0.000004279 -0.000021773 0.000003634 -0.000017612 0.000022034 -0.000002692 0.000006528 0.000026537 -0.000011279 0.000001853 0.000001990 -0.000015455 0.000011314 -0.000020751 0.000000157 -0.000007220 -0.000021432 0.000001020 -0.000015944 0.000009464 0.000032847 -0.000024101 -0.000017513 0.000003947 0.000005423 0.000000274 0.000011157 0.000001635 0.000014624 0.000009221 0.000001800 0.000005000 -0.000013290 0.000005225 0.000023199 0.000008908 -0.000002644 0.000007897 0.000005996 0.000000535 -0.000021682 -0.000005129 -0.000001124 -0.000012106 -0.000018866 0.000003821 -0.000023984 -0.000005267 0.000006879 -0.000007737 -0.000018894 0.000018666 0.000002690 0.000005834 0.000000921 0.000004483 -0.000003513 -0.000015965 0.000005341 -0.000001885 0.000014834 0.000006338 -0.000015945 0.000015702 0.000004882 0.000010519 0.000002985 0.000003450 0.000002029 -0.000006807 0.000002338 -0.000004888 -0.000000002 0.000000519 -0.000002584 -0.000003206 0.000002911 0.000000844 -0.000005509 0.000002132 -0.000005159 -0.000002358 0.000008674 -0.000001656 -0.000000067 -0.000005215 0.000000420 0.000002108 -0.000001620 0.000007124 -0.000001550 -0.000002178 0.000006115 -0.000001052 -0.000006599 0.000001878 0.000001167 -0.000002174 0.000003374 0.000000299 -0.000003421 0.000003075 0.000001052 663.8484000000003 AuxInfo=1/0/N:31,30,27,28,20,26,17,18,13,16,11,12,22,24,10,19,21,23,25,14,15,29,3,4,1,2,7,8,9,6,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:43BrBrBrBrOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s14;s13;s2s15;s3s17;s7s19s22;s4s18;s8s21s24;s16;s20;s26s27;s6s9s16;s6;s30;s17;s18;s20;s26;s27;s28;s7;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000080689 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H12Br4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 663.8484000000003 0 1 AuxInfo=1/0/N:31,30,27,28,20,26,17,18,13,16,11,12,22,24,10,19,21,23,25,14,15,29,3,4,1,2,7,8,9,6,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:43BrBrBrBrOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s14;s13;s2s15;s3s17;s7s19s22;s4s18;s8s21s24;s16;s20;s26s27;s6s9s16;s6;s30;s17;s18;s20;s26;s27;s28;s7;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3679.inp" -scrdir="/scratch/" chk=000080689-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080689 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 79 79 79 79 16 16 16 16 16 12 12 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 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 3 3 3 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 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 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| 0.000207 0.000041 0.056154 0.017163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.534854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2844.7638342783 338 772 338 106 106 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 43 43 43 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 0 0 0 0 0 0 663.8484000000003 AuxInfo=1/0/N:31,30,27,28,20,26,17,18,13,16,11,12,22,24,10,19,21,23,25,14,15,29,3,4,1,2,7,8,9,6,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:43BrBrBrBrOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s14;s13;s2s15;s3s17;s7s19s22;s4s18;s8s21s24;s16;s20;s26s27;s6s9s16;s6;s30;s17;s18;s20;s26;s27;s28;s7;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.646565 0.000000 5.803438 9.159478 0.000000 9.186076 5.837097 10.817549 0.000000 3.059959 3.059603 6.145825 6.170390 0.000000 6.350596 6.436290 5.934104 6.152906 4.261809 0.000000 3.162700 7.418485 3.061816 10.701560 4.846639 6.416456 0.000000 7.383887 3.129399 10.654472 3.114565 4.813901 6.578544 9.658749 0.000000 8.451200 8.710279 6.570811 7.313104 6.514718 2.324893 7.895843 8.454968 0.000000 5.391043 5.365898 5.433190 5.385859 2.859745 2.682546 5.694201 5.623196 4.394437 0.000000 4.266993 5.441886 4.251087 6.692802 2.460875 3.113934 4.242877 6.438468 4.900960 1.451675 0.000000 5.459129 4.278948 6.685896 4.255625 2.478153 3.218372 6.478500 4.221591 5.140512 1.402181 2.464247 0.000000 6.765299 6.758223 5.599961 5.581637 4.359088 2.870411 6.581238 6.550439 3.746894 1.500148 2.547339 2.528720 0.000000 2.922052 4.433886 4.757841 6.984846 1.389137 3.889435 3.733151 6.062903 5.962563 2.478892 1.428073 2.828858 3.848216 0.000000 4.450418 2.895835 6.999703 4.761328 1.409242 3.990023 6.123555 3.669256 6.178858 2.479411 2.848785 1.457625 3.866095 2.425664 0.000000 7.592099 7.687566 5.827652 6.109255 5.318055 2.412216 7.152474 7.350537 2.438109 2.591143 3.432381 3.539242 1.428934 4.745071 4.849476 0.000000 4.767051 6.779302 2.907582 7.916313 3.733574 3.609725 3.695580 7.855566 4.870381 2.530800 1.424509 3.788775 2.969743 2.444200 4.271242 3.552697 0.000000 6.817471 4.792424 7.934538 2.888681 3.771194 3.795490 7.917894 3.684897 5.351817 2.501743 3.815616 1.447047 2.964574 4.273557 2.476195 3.776467 5.030107 0.000000 1.946133 5.095968 4.235774 8.360159 2.387561 4.863538 2.459089 7.200158 6.813410 3.778859 2.468068 4.235805 5.015044 1.407341 3.689921 5.807745 2.820950 5.679478 0.000000 7.493106 7.407152 6.043943 5.789761 5.137795 4.285877 7.210607 7.007979 4.887772 2.488895 3.406440 3.289106 1.419465 4.651999 4.598747 2.449883 3.670251 3.477907 5.760882 0.000000 5.095109 1.933149 8.347474 4.272600 2.391918 4.994564 7.237032 2.422046 7.157738 3.755020 4.230909 2.490571 5.018901 3.668536 1.382926 5.950836 5.652088 2.859387 4.778238 5.656660 0.000000 4.243848 7.227152 1.941407 9.143936 4.204759 4.635745 2.411471 8.757200 5.873869 3.803382 2.457203 4.920564 4.366291 2.816476 5.090673 4.871809 1.396643 6.259590 2.446443 4.990313 6.422797 0.000000 2.912925 6.511502 2.912472 9.365106 3.699066 5.199336 1.378790 8.491251 6.792691 4.315880 2.864952 5.124596 5.244545 2.454894 4.879109 5.880821 2.455757 6.557387 1.419350 5.921588 6.076889 1.427148 0.000000 7.254241 4.279124 9.136856 1.941525 4.229460 4.824427 8.803585 2.432160 6.440537 3.748955 4.920306 2.457079 4.339154 5.074146 2.820262 5.092594 6.232999 1.374649 6.434664 4.766121 2.489283 7.374844 7.485624 0.000000 6.572622 2.921138 9.433507 2.924965 3.773295 5.443109 8.600712 1.270273 7.363605 4.352944 5.198668 2.951408 5.310735 4.928934 2.504368 6.151318 6.608792 2.530888 6.148025 5.821361 1.478932 7.555271 7.379824 1.494790 0.000000 8.910418 9.012141 6.449690 6.761226 6.678818 3.687509 8.205518 8.425646 2.825452 3.870207 4.689689 4.783707 2.461827 6.062705 6.163349 1.420734 4.574635 4.784289 7.070672 2.809509 7.217024 5.834585 6.994199 6.059819 7.269300 0.000000 8.824057 8.771795 6.648685 6.476435 6.535432 5.110345 8.255801 8.127664 5.089769 3.806857 4.673229 4.604138 2.467932 5.990282 5.968083 2.838811 4.670160 4.555737 7.031609 1.411641 6.975583 5.935895 7.028662 5.789834 6.992069 2.437066 0.000000 9.463628 9.499039 6.836286 6.937333 7.203290 4.871472 8.709654 8.781311 4.232864 4.350328 5.203082 5.223989 2.853017 6.595036 6.641636 2.463428 5.055662 5.120045 7.609074 2.444750 7.667741 6.310569 7.507515 6.372261 7.646100 1.407556 1.413445 0.000000 7.456066 7.625301 5.998485 6.475002 5.355446 1.389143 7.098841 7.453768 1.256297 3.140222 3.736783 3.918215 2.600784 4.830131 4.992161 1.501735 3.890658 4.245003 5.792057 3.867772 6.030850 5.026901 5.894637 5.410224 6.304262 2.470471 4.335881 3.789298 0.000000 6.609119 6.743055 6.604998 6.922738 4.904573 1.499884 6.804710 7.061660 2.751428 4.032103 4.218262 4.345979 4.370115 4.652147 4.776259 3.796075 4.654568 4.883875 5.400321 5.785671 5.583990 5.397787 5.752571 5.664790 6.065160 4.921618 6.573234 6.210470 2.454449 0.000000 5.617018 5.608388 6.896624 6.897289 4.121194 2.429662 6.398769 6.367805 4.240427 4.218281 4.200808 4.216796 5.014850 4.144948 4.161554 4.829599 4.895035 4.917092 4.787551 6.403457 4.791397 5.447075 5.414257 5.452679 5.468969 6.112590 7.412454 7.289127 3.722483 1.524544 0.000000 5.859790 7.616568 3.005805 8.012647 4.628702 3.635212 4.567765 8.358239 4.384821 2.765724 2.177445 4.155513 2.605391 3.436055 4.933443 2.956624 1.092758 5.188491 3.913703 3.182133 6.307728 2.157746 3.443023 6.494703 7.090372 3.736839 3.924147 4.162606 3.507775 4.802387 5.354237 0.000000 7.644397 5.885246 8.022567 3.000204 4.656722 3.812076 8.404810 4.577143 4.911896 2.733463 4.175976 2.188132 2.593792 4.925527 3.465653 3.218000 5.182973 1.092963 6.322133 2.953736 3.952166 6.514757 7.026684 2.148256 3.520427 3.988376 3.784659 4.238764 3.892775 5.017773 5.365139 5.108744 0.000000 7.165629 6.990982 6.229535 5.750204 4.855052 4.950218 7.089984 6.698846 5.862403 2.654383 3.438556 3.224019 2.171192 4.474119 4.343148 3.439685 3.850883 3.489033 5.558765 1.095338 5.333825 5.059710 5.824427 4.641700 5.548655 3.904845 2.175279 3.436900 4.763243 6.430893 6.833664 3.591062 3.195408 0.000000 9.607934 9.762498 6.908510 7.384505 7.459857 3.970479 8.791519 9.133479 2.428193 4.743929 5.487819 5.625036 3.438741 6.829520 6.965898 2.157789 5.287094 5.583531 7.778702 3.903863 7.989849 6.457040 7.637294 6.797766 8.011061 1.094738 3.439716 2.186420 2.599972 4.955590 6.309198 4.431747 4.779731 4.999167 0.000000 9.477844 9.378453 7.242119 6.923363 7.243324 6.182727 8.884840 8.651337 6.159685 4.662604 5.473650 5.363367 3.454135 6.726949 6.669166 3.933799 5.442470 5.242630 7.727258 2.173831 7.611534 6.628002 7.703717 6.375746 7.571064 3.433287 1.095036 2.182602 5.430657 7.654908 8.449210 4.717605 4.483619 2.500113 4.353949 0.000000 10.520876 10.566831 7.546736 7.678876 8.296451 5.828367 9.626428 9.724422 4.867031 5.444811 6.268355 6.295399 3.947695 7.669757 7.721890 3.452821 6.025276 6.101298 8.647953 3.439649 8.718705 7.218684 8.471001 7.299855 8.625598 2.173640 2.182140 1.094688 4.644025 7.093780 8.255395 5.068631 5.157814 4.345109 2.525098 2.521514 0.000000 2.537087 7.070083 4.058661 10.873668 4.806494 6.886324 0.997047 9.548860 8.538518 6.136456 4.712127 6.739150 7.176470 3.913867 6.170614 7.814415 4.418696 8.185587 2.516002 7.830852 7.148972 3.255205 1.965515 8.944202 8.574051 8.945651 8.958777 9.468551 7.707110 7.175894 6.565235 5.375512 8.780216 7.634496 9.552010 9.584689 10.421892 0.000000 7.603509 7.233076 7.600655 6.714103 5.707671 2.117410 7.907574 7.139772 2.689744 4.681343 5.113647 4.835994 4.833888 5.599575 5.362086 4.090806 5.602944 5.068153 6.440831 6.203963 6.003028 6.438579 6.838220 5.729602 6.239842 5.042307 6.862279 6.367170 2.701469 1.104600 2.201374 5.638585 5.087169 6.918198 4.926573 7.943025 7.169711 8.272954 0.000000 6.834041 7.591936 6.160257 7.969987 5.529122 2.119979 6.583699 8.119954 2.688281 4.613408 4.554994 5.167048 4.828848 5.042614 5.602690 4.108450 4.666255 5.818809 5.569024 6.220983 6.515471 5.227198 5.666825 6.692028 7.096532 5.098698 6.908862 6.430573 2.705894 1.104706 2.202971 4.742497 5.886439 6.922807 4.999312 7.995795 7.248937 7.027257 1.790852 0.000000 6.126922 6.146550 7.604160 7.658464 4.993232 3.399629 6.964578 6.987362 4.878801 5.322190 5.239353 5.273825 6.093764 5.068855 5.100751 5.810336 5.853576 5.907088 5.538172 7.491374 5.573515 6.262905 6.129672 6.314662 6.221030 7.029577 8.464193 8.263673 4.581660 2.160406 1.104942 6.321511 6.362286 7.937896 7.113225 9.513283 9.193225 7.056190 2.545108 2.552770 0.000000 4.606785 5.336875 6.074922 7.353200 3.491804 2.695954 5.327142 6.576498 4.670136 3.963705 3.589644 4.112625 4.936647 3.337866 3.884727 4.946219 4.215757 5.095080 3.781021 6.278709 4.676892 4.573085 4.391561 5.715559 5.614041 6.288407 7.376523 7.381545 4.012643 2.181852 1.103816 4.838951 5.624935 6.606553 6.592267 8.378805 8.386451 5.465386 3.117679 2.549725 1.787664 0.000000 5.680567 4.802587 7.526392 5.955520 3.755455 2.685466 6.892278 5.306753 4.667230 4.027931 4.264214 3.671486 4.928284 4.120219 3.513161 4.921025 5.224218 4.201241 4.968765 6.247980 3.917260 5.912704 5.818975 4.535716 4.468088 6.233187 7.320035 7.315342 4.002333 2.181607 1.103478 5.710542 4.766901 6.586979 6.529790 8.315158 8.307658 6.991193 2.553330 3.118444 1.787627 1.793628 0.000000 C22H12Br4O5 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 0 0 0 0 0 0 663.8484000000003 AuxInfo=1/0/N:31,30,27,28,20,26,17,18,13,16,11,12,22,24,10,19,21,23,25,14,15,29,3,4,1,2,7,8,9,6,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:43BrBrBrBrOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s5s11;s5s12;s13;s11;s12;s1s14;s13;s2s15;s3s17;s7s19s22;s4s18;s8s21s24;s16;s20;s26s27;s6s9s16;s6;s30;s17;s18;s20;s26;s27;s28;s7;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0938310 0.0623325 0.0427278 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= 21321 NPrTT= 107580 LenC2= 18891 LenP2D= 58322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 2.15D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 328 328 328 328 328 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1273.14205530946 -1273.10376633225 0.038288977205 -1272.78160164540 0.322164686854 -1271.55517447817 1.226427167229 -1273.49576303497 -1.940588556800 -1273.47292438937 0.022838645598 -1273.59979041478 -0.126866025407 -1273.60816377878 -0.008373364003 -1273.60945662761 -0.001292848830 -1273.60989178007 -0.000435152457 -1273.60992969583 -0.000037915762 -1273.60993424975 -0.000004553919 -1273.60993523341 -0.000000983662 -1273.60993539542 -0.000000162005 -1273.60993540927 -0.000000013852 -1273.60993541921 -0.000000009947 -1273.60993542336 -0.000000004148 -1273.60993542653 -0.000000003163 -1273.60993542685 -0.000000000326 -1273.60993542686 -0.000000000007 -1273.60993542715 -0.000000000293 -1273.60993543 21 1.232295759728e+03 -8.638020262058e+03 3.287350732624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365968 IEndB= 365968 NGot= 402653184 MDV= 402418439 LenX= 402418439 LenY= 402303754 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 130 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 3.87D+03 5.33D+01. AX will form 130 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 1.95D+03 7.11D+00. 129 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 1.08D+01 4.54D-01. 129 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 2.68D-02 1.36D-02. 119 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 1.04D-05 2.73D-04. 34 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 1.92D-09 3.01D-06. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 3.17D-13 6.14D-08. 2 vectors produced by pass 7 Test12= 2.46D-14 1.00D-09 XBig12= 1.35D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 675 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 539.382 -24.756 409.964 -2.741 -28.241 200.928 1422.959 -179.353 800.055 2.728 -45.809 362.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17172.800S 2017-06-11T23:03:30.000+02:00 -18.86784 -18.84155 -18.82616 -18.77740 -18.74919 -10.05057 -10.03309 -10.03051 -10.01714 -10.00505 -9.99976 -9.99760 -9.98333 -9.97978 -9.97310 -9.97276 -9.97245 -9.96993 -9.96758 -9.96230 -9.95963 -9.94727 -9.94677 -9.94662 -9.94332 -9.94271 -9.90811 -1.05649 -1.02795 -1.02714 -0.94805 -0.94553 -0.85296 -0.83897 -0.81837 -0.80682 -0.79399 -0.77915 -0.76621 -0.74355 -0.73626 -0.72205 -0.72003 -0.71144 -0.69877 -0.68589 -0.64156 -0.62602 -0.62236 -0.61127 -0.58188 -0.57634 -0.56756 -0.55626 -0.53543 -0.52854 -0.51786 -0.50343 -0.49515 -0.47408 -0.46505 -0.45563 -0.45279 -0.45062 -0.44486 -0.43282 -0.43154 -0.42462 -0.41580 -0.41381 -0.41198 -0.40471 -0.40045 -0.38989 -0.38708 -0.38170 -0.37636 -0.36630 -0.36242 -0.35995 -0.35710 -0.35662 -0.35213 -0.34890 -0.34427 -0.33653 -0.33270 -0.32735 -0.32635 -0.31528 -0.30312 -0.29966 -0.29753 -0.27638 -0.27344 -0.27223 -0.26676 -0.26545 -0.25676 -0.25288 -0.24991 -0.24894 -0.24775 -0.22772 -0.20888 -0.20608 -0.14300 -0.11314 -0.09784 -0.08639 -0.07825 -0.07121 -0.06166 -0.05915 -0.05819 -0.03634 -0.02308 -0.01490 -0.01039 0.01495 0.02314 0.02960 0.03928 0.04151 0.04303 0.04574 0.04837 0.05054 0.05573 0.06017 0.06274 0.06727 0.07029 0.07352 0.07919 0.08293 0.08896 0.09159 0.10402 0.11200 0.11387 0.11575 0.12396 0.12790 0.13058 0.13923 0.14344 0.15065 0.15519 0.15986 0.16195 0.16995 0.17013 0.17254 0.17487 0.18162 0.18425 0.19132 0.19720 0.20684 0.20956 0.21994 0.22295 0.22489 0.22899 0.24265 0.24819 0.25464 0.25920 0.26345 0.26449 0.27090 0.27170 0.28285 0.28930 0.29168 0.29994 0.30509 0.31021 0.31150 0.31589 0.31710 0.32172 0.33006 0.33496 0.33973 0.34215 0.34605 0.34875 0.34942 0.35576 0.35729 0.36252 0.36670 0.36977 0.37516 0.37804 0.38076 0.38373 0.38847 0.39194 0.39548 0.39653 0.40093 0.40703 0.41332 0.41884 0.42143 0.42473 0.42885 0.43104 0.43384 0.44074 0.44241 0.44535 0.45136 0.45873 0.46280 0.47145 0.47227 0.47762 0.48461 0.48883 0.49056 0.49953 0.50153 0.51266 0.51757 0.51976 0.52187 0.53015 0.54540 0.55972 0.56651 0.57232 0.57469 0.58529 0.58917 0.60033 0.60501 0.60991 0.62369 0.63893 0.65377 0.67701 0.68543 0.68881 0.70177 0.70929 0.71797 0.74829 0.75734 0.76170 0.76909 0.78281 0.79938 0.80671 0.80962 0.83099 0.83930 0.85036 0.86453 0.86771 0.87972 0.88727 0.90056 0.90765 0.92436 0.94212 0.95002 0.95826 0.97064 0.97269 0.99238 0.99525 1.00598 1.01746 1.02829 1.03029 1.03511 1.05893 1.06593 1.06968 1.08255 1.09812 1.10933 1.11857 1.13017 1.13609 1.15731 1.19442 1.19750 1.20826 1.21404 1.26180 1.28447 1.29079 1.30622 1.35337 1.39648 1.40399 1.47369 1.67020 1.69958 1.74486 1.78021 1.78754 7.37138 7.89925 8.33700 8.53787 22.21347 22.38198 22.40516 22.47370 22.48636 22.49885 22.53201 22.53758 22.54355 22.56151 22.57709 22.59506 22.61314 22.64747 22.65081 22.67718 22.68324 22.70594 22.73430 22.75233 22.76050 22.79521 41.48231 41.50463 41.51814 41.55043 41.57924 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 38 39 40 41 42 43 Br Br Br Br O O O O O C C 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 0.104008 0.084875 0.085028 0.073843 -0.249059 -0.292334 -0.373268 -0.183498 -0.244152 0.257676 0.265400 0.254490 0.204625 0.335100 0.393584 0.091994 -0.318984 -0.259047 -0.678650 -0.365083 -0.652945 -0.533495 0.598609 -0.489755 0.347725 -0.353811 -0.229092 -0.223330 0.126017 -0.222770 -0.667865 0.278431 0.273946 0.265286 0.283987 0.244690 0.244559 0.362866 0.238054 0.234961 0.221272 0.228133 0.237979 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 26 27 28 29 30 31 Br Br Br Br O O O O O C C C C C C C C C C C C C C C C C C C C C C 0.104008 0.084875 0.085028 0.073843 -0.249059 -0.292334 -0.010402 -0.183498 -0.244152 0.257676 0.265400 0.254490 0.204625 0.335100 0.393584 0.091994 -0.040552 0.014899 -0.678650 -0.099796 -0.652945 -0.533495 0.598609 -0.489755 0.347725 -0.069824 0.015598 0.021228 0.126017 0.250244 0.019519 0.00000 -2.40897721e+00 1.23974691e+00 -3.82886642e-01 5.39382270e+02 -2.47558494e+01 4.09963586e+02 -2.74140932e+00 -2.82408050e+01 2.00927740e+02 -0.0002 0.0002 0.0004 1.4009 3.8990 5.0320 12.4200 19.1222 21.7718 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2686 19.0900 21.7555 24.9088 33.7832 48.6548 62.6628 66.3953 67.4979 85.6308 86.8832 97.1189 100.4546 119.8483 131.8554 132.2805 135.2970 159.3994 161.3298 188.3977 196.9703 244.8959 255.4724 262.0129 262.0867 265.0387 269.2480 284.2016 302.1808 311.3489 341.6750 348.0576 375.2543 379.4231 390.9243 422.4796 432.5110 472.0020 476.8570 493.7052 504.9643 519.0610 553.1111 593.0256 607.3284 612.0786 631.3056 650.8346 659.9476 667.8302 684.9186 688.2053 721.7477 739.1334 744.1794 758.8828 766.0853 771.5941 790.5328 797.5599 799.3911 805.5110 836.3314 892.1683 897.4386 903.1389 929.6141 957.0030 978.4896 984.3368 1011.9389 1014.9019 1027.1692 1035.2816 1071.2400 1103.7015 1112.4158 1131.9592 1133.5066 1148.6042 1159.4497 1178.8992 1185.8737 1238.2633 1240.5654 1248.7084 1268.9604 1286.9708 1303.4641 1332.8639 1354.4788 1367.3122 1374.6582 1396.0774 1401.4355 1411.0452 1428.6488 1456.8635 1466.5698 1471.1990 1474.7341 1485.2276 1507.2328 1535.4290 1542.5993 1555.3208 1570.7578 1579.7928 1597.6102 1614.3547 1624.7059 2995.5795 3015.2176 3073.9343 3092.2261 3106.0616 3136.8474 3148.3522 3159.9582 3168.3873 3173.6409 3174.3071 3450.8546 7.9743 14.6370 4.1089 45.0387 7.4138 5.1010 27.0079 6.5370 4.5921 10.7147 4.9422 3.5274 33.3435 35.9035 6.5533 9.3872 8.4164 8.6252 4.3401 10.0818 13.0752 4.4876 9.8490 7.6758 8.3254 1.8228 6.0660 3.4661 6.9177 7.5933 5.3543 10.3996 5.9112 9.8683 8.0654 6.5767 4.3160 4.9500 5.9210 1.1858 5.0348 4.3678 5.7028 8.1632 8.8214 9.0429 6.0023 7.3200 10.3189 11.3470 4.4952 8.7772 9.2932 8.5851 8.0495 5.1149 6.6732 4.3076 1.4627 1.1960 7.8886 4.8489 5.0957 1.4280 1.4671 1.4001 8.6154 7.1440 4.7702 1.5640 1.3477 2.3122 4.9210 3.3320 3.6483 2.3446 2.1948 3.1263 1.4805 2.2268 4.9872 1.0777 2.9555 2.5352 2.3418 1.1332 1.6943 2.2863 1.7812 7.2920 1.5132 6.1452 4.5244 9.3059 1.2643 9.0563 2.2916 4.5807 1.0414 1.1080 3.0812 1.0719 7.7301 8.3681 9.6919 10.0547 7.4934 8.9819 7.1755 8.7763 9.4136 1.0359 1.0581 1.1061 1.0986 1.1035 1.0869 1.0899 1.0944 1.0921 1.0921 1.1008 1.0647 0.0007 0.0031 0.0011 0.0165 0.0050 0.0071 0.0625 0.0170 0.0123 0.0463 0.0220 0.0196 0.1982 0.3038 0.0671 0.0968 0.0908 0.1291 0.0666 0.2108 0.2989 0.1586 0.3787 0.3105 0.3369 0.0754 0.2591 0.1649 0.3722 0.4337 0.3683 0.7423 0.4904 0.8370 0.7262 0.6916 0.4757 0.6497 0.7933 0.1703 0.7564 0.6933 1.0279 1.6914 1.9170 1.9961 1.4094 1.8269 2.6479 2.9817 1.2425 2.4493 2.8522 2.7634 2.6265 1.7355 2.3075 1.5110 0.5386 0.4483 2.9701 1.8537 2.1000 0.6697 0.6962 0.6728 4.3866 3.8549 2.6909 0.8928 0.8131 1.4032 3.0591 2.1041 2.4667 1.6827 1.6002 2.3602 1.1208 1.7309 3.9501 0.8825 2.4488 2.2903 2.1234 1.0410 1.6074 2.2311 1.7830 7.6325 1.6357 6.7689 5.0374 10.6862 1.4630 10.6239 2.7558 5.7282 1.3197 1.4130 3.9481 1.3931 10.3466 11.6234 13.5883 14.3305 10.8930 13.2075 10.7905 13.4759 14.6406 5.4768 5.6680 6.1580 6.1893 6.2726 6.3012 6.3650 6.4384 6.4594 6.4810 6.5350 7.4702 0.7417 0.0906 0.6156 0.2929 0.3046 0.4355 0.1931 1.9911 1.4441 0.0113 0.1148 0.4086 0.0204 0.3063 1.1964 0.6316 0.8308 0.3015 0.3747 0.7128 0.7411 0.2542 1.3346 1.8835 4.3389 0.4758 6.5839 1.7040 0.7456 3.0062 3.1805 10.2514 3.4551 0.5641 1.6991 2.3301 3.4240 4.5807 27.5613 119.0153 2.9626 3.8084 75.7805 23.6084 15.7458 2.8839 20.6190 4.1117 0.0671 12.6553 43.1185 6.1267 2.2593 49.6098 0.6748 6.1916 8.7773 2.8422 19.3593 9.7382 22.1096 18.7858 10.7637 5.8165 8.0695 10.6150 13.9237 239.1187 4.2808 12.1342 0.3458 19.4364 57.9441 93.6373 38.2464 103.4111 7.1179 12.8503 6.0540 186.2864 144.3711 3.9408 90.9628 104.8852 148.9998 0.0286 106.2974 52.3209 105.4154 62.6484 1.3268 26.4288 66.1780 77.8730 11.0785 0.2415 14.9148 36.8323 15.9813 1.8891 51.1475 18.2572 397.0776 29.1585 120.7395 22.1282 17.6556 170.2821 106.4255 131.6926 21.1915 11.5108 16.7914 1.5434 32.0930 27.1522 0.8248 7.3237 2.7253 2.0217 0.3907 20.6102 112.4778 35 35 35 35 8 8 8 8 8 6 6 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 -0.01 -0.01 -0.04 -0.01 0.02 0.05 -0.03 -0.03 -0.04 -0.04 0.03 0.02 -0.02 0.00 0.00 0.09 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