Gaussian 09 GINC-KIMIK2120 CBGUSER 000114811 EM64L-G09RevD.01 22-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 344.1021031999999 0 1 AuxInfo=1/0/N:20,14,15,17,18,13,12,16,10,11,21,19,1,2,4,9,5,8,6,7,3/E:(2,3)(4,5)(13,14)(19,20)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,18.1,19.1,20.1/rA:35ClClSFOO1O1O1NCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s9;s5s10;s11;s4s10;s12;s12;s3;s14s16;s15s16;s8s9;s3;s1s2s19;s10;s11;s13;s13;s9;s14;s15;s17;s18;s5;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19140.inp" -scrdir="/scratch/" chk=000114811.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114811 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 35 35 32 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 3 4 5 5 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 6 7 16 20 13 11 31 19 10 19 26 11 13 22 12 23 14 15 24 25 17 27 18 28 17 18 29 30 21 32 33 34 35 1.771 1.771 1.4561 1.4566 1.7458 1.7786 1.3604 1.4311 0.9723 1.2302 1.4493 1.3838 1.0158 1.5427 1.5269 1.0965 1.512 1.0975 1.3845 1.3849 1.0935 1.0946 1.3949 1.0861 1.3949 1.0856 1.3949 1.3949 1.0864 1.0863 1.5107 1.0916 1.0917 1.092 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 16 11 10 10 19 9 9 9 11 11 13 5 5 5 10 10 12 11 11 14 4 4 4 10 10 24 12 12 17 12 12 18 3 3 17 14 14 16 15 15 16 8 8 9 3 3 3 32 32 33 1 1 1 2 2 19 3 3 3 3 3 3 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 16 20 16 20 20 31 19 26 26 11 13 22 13 22 22 10 12 23 12 23 23 14 15 15 10 24 25 24 25 25 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30 9 21 21 32 33 34 33 34 34 2 19 35 19 35 35 119.7369 107.9426 107.8937 108.9108 106.9316 104.3832 107.463 122.1942 118.0167 119.618 109.7671 109.0442 106.6256 113.2354 109.6977 108.2467 109.4762 107.0805 106.3958 113.9701 109.5059 110.1133 119.2792 119.249 121.4718 109.4872 108.062 107.3167 112.3055 111.4001 108.089 119.2684 121.4125 119.3189 119.2625 121.8017 118.9322 119.9721 120.0326 119.9952 120.0027 118.7749 121.221 119.9993 118.7412 121.2589 124.8799 122.6506 112.4695 109.0092 108.9776 108.0762 110.8507 109.9466 109.9227 111.1073 108.1059 108.3998 108.0699 108.4513 112.7363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 20 20 6 6 6 7 7 7 16 16 16 31 31 31 19 19 19 26 26 26 10 10 26 26 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 5 5 10 10 23 23 11 11 15 15 11 11 14 14 12 12 27 27 12 12 28 28 3 3 18 18 3 3 17 17 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 11 11 11 10 10 10 10 10 10 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 17 18 17 18 17 18 32 33 34 32 33 34 32 33 34 10 12 23 11 13 22 11 13 22 8 21 8 21 5 12 23 5 12 23 5 12 23 4 24 25 4 24 25 4 24 25 14 15 14 15 14 15 17 27 17 27 18 28 18 28 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 30 1 2 35 1 2 35 -155.394 24.6217 -23.9371 156.0786 89.9954 -89.9889 -175.4291 -54.3263 65.099 54.5447 175.6475 -64.9272 -60.784 60.3188 179.7441 55.4863 179.5051 -62.7585 148.6038 -86.8176 29.8468 -36.1728 88.4058 -154.9298 0.0022 179.9187 -175.147 4.7694 -55.5089 -175.3885 60.7807 -177.624 62.4964 -61.3345 61.3365 -58.5431 177.6261 -61.3905 178.566 57.1513 61.1272 -58.9163 179.669 -177.0176 62.9389 -58.4759 115.1221 -64.8664 -123.6575 56.3539 -0.1552 179.8563 -179.9748 0.1438 0.0135 -179.8679 179.9846 0.6862 -0.0036 -179.3021 -0.0161 -179.6014 179.8678 0.2825 -0.0035 179.7367 179.3152 -0.9446 -179.9752 -0.4002 0.0092 179.5841 179.9851 0.2515 0.0007 -179.7328 -60.1874 60.1579 -179.9947 119.894 -119.7607 0.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 13861 NPrTT= 68376 LenC2= 10868 LenP2D= 33449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.97D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00268 0.00457 0.00474 0.00598 0.00645 0.00754 0.01017 0.01291 0.01729 0.01773 0.01804 0.02153 0.02168 0.02192 0.02198 0.02246 0.02352 0.02381 0.03986 0.04168 0.04942 0.05346 0.05399 0.05892 0.06105 0.06348 0.06423 0.06582 0.06706 0.08078 0.08749 0.08945 0.11215 0.12159 0.14280 0.14437 0.15401 0.15630 0.15883 0.15961 0.15971 0.15980 0.15999 0.16031 0.16128 0.16269 0.16657 0.17685 0.18632 0.18899 0.20488 0.20731 0.21605 0.21990 0.22162 0.22507 0.23533 0.23943 0.24149 0.24668 0.24928 0.25196 0.26018 0.27105 0.27856 0.28317 0.29901 0.30264 0.30833 0.34007 0.34213 0.34289 0.34451 0.34562 0.34600 0.34625 0.34631 0.34952 0.35240 0.35267 0.35305 0.35702 0.37092 0.38274 0.42652 0.42933 0.43173 0.45286 0.46225 0.46715 0.47411 0.47499 0.48570 0.51296 0.53176 0.58438 0.87211 0.93043 RFO step: Lambda=-5.10663671D-08. 1 2 0.00081094 0.00000047 0.00000043 0.00000022 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 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.54424 3.54878 3.09238 3.09390 3.59092 3.62258 2.78996 2.76263 1.87552 2.38928 2.78364 2.60275 1.93873 2.97352 2.88657 2.09160 2.87506 2.09927 2.67922 2.67915 2.08204 2.08444 2.66968 2.07248 2.66891 2.06692 2.65215 2.65339 2.06963 2.06994 2.89952 2.07589 2.07591 2.07681 2.06960 2.14235 1.87663 1.86274 1.87134 1.86257 1.82456 1.90850 2.13242 2.06047 2.08157 1.90665 1.92452 1.86017 1.98115 1.88848 1.89862 1.91038 1.87448 1.93606 1.95159 1.88032 1.91167 2.09493 2.09417 2.09409 1.88453 1.86470 1.85854 1.95969 1.94798 1.94253 2.10359 2.09213 2.08735 2.09925 2.07737 2.10583 2.05812 2.06454 2.15852 2.05290 2.12881 2.10065 2.05728 2.12587 2.09935 2.18309 2.07469 2.02403 1.86823 1.86867 1.82690 1.97394 1.95750 1.95766 1.92407 1.96881 1.87469 1.89297 1.86423 1.93641 -2.68972 0.38648 -0.35503 2.72116 1.61802 -1.58897 -3.04738 -0.92583 1.15518 0.91721 3.03876 -1.16341 -1.06208 1.05947 3.14049 0.97476 3.09684 -1.09779 2.03130 -2.06319 -0.00530 -1.25308 0.93562 2.99351 0.04155 -3.04283 -2.95559 0.24322 -0.98936 -3.06429 1.11744 3.13830 1.06337 -1.03809 1.02919 -1.04574 3.13599 -1.08735 -3.13848 0.94958 1.05838 -0.99275 3.09531 -3.12142 1.11064 -1.08448 2.56718 -0.57566 -1.61992 1.52042 0.46313 -2.67971 3.11531 -0.04206 -0.02503 3.10078 -3.11816 0.06435 0.02218 -3.07849 -0.00167 3.09630 -3.12753 -0.02955 0.00715 -3.09469 3.10715 0.00530 3.10536 0.00665 0.03297 -3.06574 -3.10791 -0.00543 -0.03575 3.06672 2.42028 -1.72640 0.31598 -0.77478 1.36173 -2.87908 -0.00002 -0.00001 -0.00008 -0.00005 0.00002 0.00000 0.00006 -0.00001 0.00001 -0.00006 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 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 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00008 -0.00010 -0.00009 -0.00008 -0.00012 0.00004 -0.00005 0.00004 -0.00009 0.00005 0.00008 -0.00001 -0.00003 -0.00005 0.00002 0.00006 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00000 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-0.00018 -0.00010 -0.00015 -0.00007 -0.00011 -0.00007 -0.00008 -0.00003 -0.00004 0.00008 0.00009 0.00004 0.00005 -0.00002 0.00005 0.00000 0.00007 -0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00001 0.00005 -0.00002 -0.00005 -0.00007 -0.00004 -0.00006 -0.00141 -0.00158 -0.00125 -0.00109 -0.00125 -0.00093 0.00005 -0.00002 -0.00007 -0.00004 0.00008 0.00002 0.00009 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00003 -0.00009 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00006 0.00007 0.00001 -0.00004 0.00001 0.00005 0.00002 0.00005 -0.00001 -0.00011 -0.00002 0.00000 0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00004 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-0.00038 -0.00042 -0.00042 -0.00040 -0.00044 -0.00027 -0.00027 -0.00016 -0.00016 -0.00020 -0.00019 -0.00003 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00002 0.00003 0.00002 0.00006 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00007 0.00002 0.00002 -0.00002 -0.00009 -0.00009 -0.00004 -0.00004 -0.00183 -0.00190 -0.00156 -0.00147 -0.00154 -0.00120 3.54426 3.54869 3.09221 3.09376 3.59092 3.62248 2.79010 2.76259 1.87555 2.38919 2.78370 2.60287 1.93870 2.97345 2.88649 2.09162 2.87510 2.09928 2.67923 2.67912 2.08203 2.08444 2.66964 2.07247 2.66895 2.06692 2.65217 2.65336 2.06963 2.06993 2.89939 2.07590 2.07591 2.07680 2.06959 2.14227 1.87668 1.86279 1.87138 1.86264 1.82440 1.90848 2.13225 2.06041 2.08173 1.90667 1.92461 1.86013 1.98121 1.88853 1.89844 1.91047 1.87449 1.93601 1.95160 1.88031 1.91164 2.09501 2.09408 2.09410 1.88461 1.86466 1.85844 1.95966 1.94806 1.94253 2.10357 2.09209 2.08742 2.09926 2.07742 2.10577 2.05809 2.06457 2.15853 2.05291 2.12887 2.10058 2.05726 2.12580 2.09944 2.18299 2.07487 2.02396 1.86821 1.86865 1.82700 1.97390 1.95749 1.95766 1.92402 1.96859 1.87455 1.89318 1.86435 1.93651 -2.68919 0.38705 -0.35453 2.72171 1.61855 -1.58840 -3.04759 -0.92610 1.15495 0.91701 3.03850 -1.16364 -1.06228 1.05920 3.14025 0.97404 3.09618 -1.09852 2.03192 -2.06242 -0.00472 -1.25297 0.93588 2.99357 0.04116 -3.04361 -2.95544 0.24297 -0.98926 -3.06426 1.11752 3.13822 1.06322 -1.03818 1.02927 -1.04572 3.13605 -1.08787 -3.13900 0.94903 1.05799 -0.99313 3.09490 -3.12183 1.11023 -1.08493 2.56691 -0.57593 -1.62008 1.52026 0.46294 -2.67990 3.11528 -0.04206 -0.02507 3.10078 -3.11815 0.06438 0.02220 -3.07846 -0.00165 3.09637 -3.12755 -0.02953 0.00718 -3.09468 3.10716 0.00531 3.10544 0.00668 0.03300 -3.06576 -3.10800 -0.00552 -0.03580 3.06668 2.41845 -1.72830 0.31442 -0.77625 1.36019 -2.88028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.005299 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.078588e-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 1 2 3 3 3 3 4 5 5 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 6 7 16 20 13 11 31 19 10 19 26 11 13 22 12 23 14 15 24 25 17 27 18 28 17 18 29 30 21 32 33 34 35 1.8755 1.8779 1.6364 1.6372 1.9002 1.917 1.4764 1.4619 0.9925 1.2644 1.473 1.3773 1.0259 1.5735 1.5275 1.1068 1.5214 1.1109 1.4178 1.4177 1.1018 1.103 1.4127 1.0967 1.4123 1.0938 1.4035 1.4041 1.0952 1.0954 1.5344 1.0985 1.0985 1.099 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 16 11 10 10 19 9 9 9 11 11 13 5 5 5 10 10 12 11 11 14 4 4 4 10 10 24 12 12 17 12 12 18 3 3 17 14 14 16 15 15 16 8 8 9 3 3 3 32 32 33 1 1 1 2 2 19 3 3 3 3 3 3 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 16 20 16 20 20 31 19 26 26 11 13 22 13 22 22 10 12 23 12 23 23 14 15 15 10 24 25 24 25 25 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30 9 21 21 32 33 34 33 34 34 2 19 35 19 35 35 122.7474 107.5229 106.7273 107.2198 106.7173 104.5397 109.3489 122.1786 118.056 119.265 109.2431 110.2667 106.58 113.5114 108.202 108.783 109.4568 107.4 110.9281 111.8181 107.7342 109.5307 120.0307 119.987 119.9823 107.9756 106.8394 106.4864 112.2818 111.6109 111.2989 120.5268 119.8704 119.5966 120.2784 119.0243 120.6552 117.9217 118.2896 123.6742 117.6223 121.972 120.3582 117.8737 121.8032 120.2837 125.082 118.8711 115.9681 107.0418 107.0666 104.6737 113.0984 112.1564 112.1658 110.2409 112.8048 107.4119 108.4594 106.8122 110.9483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 20 20 6 6 6 7 7 7 16 16 16 31 31 31 19 19 19 26 26 26 10 10 26 26 9 9 9 13 13 13 22 22 22 9 9 9 11 11 11 22 22 22 5 5 10 10 23 23 11 11 15 15 11 11 14 14 12 12 27 27 12 12 28 28 3 3 18 18 3 3 17 17 8 8 8 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 11 11 11 10 10 10 10 10 10 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 17 18 17 18 17 18 32 33 34 32 33 34 32 33 34 10 12 23 11 13 22 11 13 22 8 21 8 21 5 12 23 5 12 23 5 12 23 4 24 25 4 24 25 4 24 25 14 15 14 15 14 15 17 27 17 27 18 28 18 28 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 30 1 2 35 1 2 -154.1096 22.1435 -20.342 155.9111 92.7056 -91.0413 -174.6022 -53.046 66.1871 52.5521 174.1083 -66.6586 -60.8528 60.7034 179.9366 55.8498 177.436 -62.8986 116.385 -118.2121 -0.3035 -71.7959 53.607 171.5156 2.3805 -174.3412 -169.343 13.9353 -56.6863 -175.571 64.0246 179.8113 60.9265 -59.4779 58.9684 -59.9163 179.6792 -62.3004 -179.8217 54.4072 60.6407 -56.8805 177.3483 -178.8439 63.6348 -62.1364 147.0888 -32.9829 -92.8146 87.1137 26.5354 -153.5363 178.4941 -2.41 -1.4341 177.6618 -178.6576 3.6871 1.2707 -176.3846 -0.0958 177.4051 -179.1942 -1.6933 0.4098 -177.313 178.0265 0.3037 177.9243 0.3811 1.8893 -175.6539 -178.0699 -0.3111 -2.0486 175.7102 138.6718 -98.9154 18.1043 -44.3915 78.0213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.1021031999999 AuxInfo=1/0/N:20,14,15,17,18,13,12,16,10,11,21,19,1,2,4,9,5,8,6,7,3/E:(2,3)(4,5)(13,14)(19,20)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,18.1,19.1,20.1/rA:35ClClSFOO1O1O1NCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s9;s5s10;s11;s4s10;s12;s12;s3;s14s16;s15s16;s8s9;s3;s1s2s19;s10;s11;s13;s13;s9;s14;s15;s17;s18;s5;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920944 0.000000 11.294250 11.638635 0.000000 6.288533 5.202086 7.348385 0.000000 5.251010 6.297670 6.590759 4.214913 0.000000 11.492608 12.104918 1.456096 8.242934 6.961146 0.000000 12.153998 12.469845 1.456589 7.920508 7.191692 2.519108 0.000000 3.097937 3.096912 9.118286 4.320407 4.452442 9.375814 10.135272 0.000000 3.649949 3.648264 8.200465 2.803386 2.810002 8.704625 8.955687 2.318443 0.000000 4.885033 4.882266 6.801571 2.359638 2.428957 7.331061 7.611798 2.867666 1.449257 0.000000 5.716322 6.087716 6.027071 2.933066 1.431061 6.622647 6.643246 4.253838 2.447926 1.542655 0.000000 7.046476 7.410613 4.515090 3.628128 2.367501 5.153848 5.173682 5.252255 3.812101 2.561453 1.511981 0.000000 5.871628 5.101519 6.801959 1.360411 3.800925 7.515872 7.594177 3.447708 2.423990 1.526864 2.563117 3.114566 0.000000 8.213432 8.364168 4.023543 3.942827 3.397252 4.979793 4.346109 6.460154 4.823343 3.641571 2.500093 1.384496 3.810181 0.000000 7.274804 7.857732 4.024070 4.555025 2.955310 4.326457 4.997973 5.274019 4.396211 3.079907 2.500023 1.384866 3.683666 2.415925 0.000000 9.622766 9.973982 1.745818 5.777321 4.896261 2.595061 2.611099 7.538162 6.483001 5.106433 4.281253 2.769273 5.224399 2.416072 2.416018 0.000000 9.437348 9.611350 2.725250 5.069459 4.556781 3.844809 2.968348 7.512197 6.089874 4.802316 3.781857 2.398081 4.832339 1.394864 2.789685 1.394938 0.000000 8.632863 9.174001 2.726015 5.558902 4.237660 2.949985 3.860369 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0.000000 12.059253 11.671735 1.637222 7.760014 7.589525 2.873478 0.000000 3.916276 3.537640 9.023312 4.914486 3.789853 9.426189 10.076234 0.000000 3.109270 3.354834 8.367251 2.880015 2.865373 9.054883 9.091969 2.344640 0.000000 4.526982 4.609720 6.934871 2.430008 2.479042 7.682288 7.689744 2.896644 1.473038 0.000000 5.439885 4.870891 6.204656 2.980558 1.461921 6.868984 6.858494 3.980165 2.484678 1.573519 0.000000 6.878941 6.310249 4.683302 3.647902 2.404612 5.396762 5.387853 4.984448 3.838459 2.563232 1.521415 0.000000 4.960173 5.809389 6.871004 1.476385 3.853779 7.888570 7.448535 3.948728 2.462098 1.527506 2.593635 3.096377 0.000000 7.604409 7.402062 4.156776 3.564753 3.666982 5.221923 4.487941 6.142941 4.716701 3.427144 2.546342 1.417784 3.359226 0.000000 7.714198 6.784228 4.162372 4.919855 2.773795 4.508606 5.225863 5.149137 4.623052 3.374083 2.545750 1.417747 4.090085 2.455423 0.000000 9.564099 9.015271 1.900232 5.757359 4.953456 2.856788 2.851909 7.279497 6.495660 5.084432 4.304822 2.783679 5.147052 2.409162 2.412563 0.000000 8.962650 8.715905 2.842218 4.777612 4.804922 4.093647 3.098562 7.223241 6.023988 4.651205 3.848623 2.457785 4.465657 1.412736 2.844052 1.403459 0.000000 9.056331 8.192068 2.848057 5.865932 4.155126 3.121434 4.099916 6.392203 5.949566 4.611059 3.845931 2.454347 5.042664 2.838499 1.412327 1.404113 2.475181 0.000000 2.846516 2.775896 9.207416 4.161258 3.476230 9.740016 10.091035 1.264355 1.377314 2.495554 3.540002 4.812488 3.532060 5.861056 5.295828 7.372101 7.093033 6.629293 0.000000 11.774098 11.562003 1.916989 7.766593 7.704938 2.856302 2.856737 9.198349 8.771724 7.301259 6.966732 5.518508 6.988355 5.015812 5.006718 3.019064 3.798930 3.786713 9.519383 0.000000 1.875531 1.877934 10.641335 5.088097 4.472352 11.154518 11.465803 2.413762 2.470213 3.861320 4.713100 6.118867 4.784253 7.128915 6.665191 8.779232 8.430120 8.038001 1.534359 11.025592 0.000000 5.026580 4.867666 6.774790 3.389106 2.702070 7.376574 7.737153 2.398862 2.079757 1.106828 2.188397 2.790237 2.155711 3.839489 3.129356 5.000123 4.858398 4.314020 2.524567 6.996989 4.044932 0.000000 5.314381 4.974240 6.661120 2.609589 2.128727 7.448989 7.070558 4.687408 2.740822 2.185159 1.110888 2.163061 2.816539 2.659990 3.416599 4.797864 4.056996 4.590505 3.983442 7.520675 4.920732 3.089829 0.000000 6.060558 6.744374 5.919160 2.082318 4.193386 7.027791 6.483271 4.686447 3.434519 2.196223 2.852023 2.768836 1.101769 2.745803 3.678200 4.298048 3.619418 4.374632 4.458022 5.942147 5.799670 2.546784 3.164351 0.000000 4.686421 5.972830 7.668111 2.078632 4.663597 8.682778 8.298549 3.794786 2.699028 2.188852 3.556820 4.113871 1.103040 4.406927 4.957651 6.023418 5.415470 5.876293 3.466691 7.562287 4.642640 2.527839 3.815059 1.820292 0.000000 2.643402 3.381613 8.872992 2.605113 3.374890 9.655279 9.441224 3.237340 1.025931 2.154982 2.882330 4.298728 2.739923 4.970489 5.282821 6.994259 6.343520 6.592175 2.081117 9.343489 2.610248 3.000688 2.725503 3.775916 2.984863 0.000000 7.269273 7.366204 5.016375 2.952674 4.025864 6.192067 5.074600 6.397101 4.638685 3.526455 2.750292 2.182128 3.201170 1.096708 3.447960 3.407868 2.174631 3.934934 5.916857 5.812974 7.059136 4.199775 2.435919 2.738610 4.250114 4.668660 0.000000 7.463134 6.210426 5.030411 5.386593 2.431089 5.110203 6.202162 4.588377 4.460813 3.429599 2.733780 2.170497 4.459045 3.438968 1.093767 3.414466 3.936882 2.183173 4.877847 5.811997 6.197558 2.980371 3.734603 4.257665 5.217655 5.230739 4.340631 0.000000 9.660778 9.599244 2.939902 5.203206 5.778663 4.400280 2.620857 8.175085 6.838543 5.499197 4.742895 3.461346 5.094320 2.198596 3.937954 2.173213 1.095203 3.455974 7.979160 3.824784 9.282564 5.794764 4.773068 4.201993 6.004926 7.053493 2.534576 5.030230 0.000000 9.813885 8.754396 2.948207 6.884283 4.816297 2.655764 4.415700 6.855948 6.724344 5.440415 4.740110 3.457818 5.964745 3.932544 2.196601 2.173142 3.455512 1.095365 7.247320 3.801588 8.652351 4.983054 5.557307 5.314621 6.722259 7.443626 5.028579 2.547291 4.340092 0.000000 4.790645 3.195543 7.771314 4.387165 0.992481 8.127117 8.541324 3.411482 2.454448 2.622397 2.020811 3.277820 4.059383 4.465542 3.732857 5.917139 5.690435 5.128577 2.902071 8.633237 3.653928 2.938706 2.419425 4.624748 4.734649 2.872149 4.659607 3.308102 6.627153 5.768546 0.000000 11.375758 11.434600 2.473035 7.162513 7.694606 3.765650 2.983708 9.061868 8.466069 6.999837 6.775926 5.393280 6.473538 4.705892 5.149493 3.159292 3.540154 4.116044 9.293899 1.098516 10.786508 6.797923 7.235803 5.386432 7.004616 8.963750 5.351290 6.043567 3.397726 4.388817 8.581013 0.000000 11.437545 11.146108 2.473394 7.745553 7.408167 2.987675 3.766082 8.596512 8.433411 6.987342 6.776355 5.393026 6.790593 5.161235 4.691387 3.158288 4.130984 3.521426 9.044390 1.098526 10.568888 6.529647 7.468140 5.798498 7.288038 9.100980 6.050361 5.346259 4.414749 3.361098 8.314208 1.833122 0.000000 12.872556 12.631235 2.439262 8.818840 8.731056 3.057848 3.062240 10.266348 9.868530 8.398089 8.027881 6.559075 8.073072 6.013459 6.006830 3.945453 4.725615 4.717086 10.609838 1.099000 12.117409 8.086725 8.560235 7.017345 8.634888 10.435600 6.782110 6.784595 4.611438 4.594168 9.673504 1.823499 1.823608 0.000000 2.438515 2.432243 11.343582 5.998869 5.296799 11.788922 12.259880 2.559799 3.379563 4.664453 5.616464 6.948457 5.554451 8.014196 7.355542 9.518352 9.265706 8.697303 2.180658 11.626643 1.095186 4.644341 5.930648 6.539294 5.266879 3.636071 8.011242 6.796002 10.148186 9.225129 4.508207 11.417973 11.089594 12.710200 0.000000 0.6177967 0.0786985 0.0751481 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 68376 LenC2= 10869 LenP2D= 33238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.44D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 233 237 237 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2237.10416769976 -2236.71122783498 0.392939864775 -2237.45365243729 -0.742424602305 -2237.33486078635 0.118791650941 -2237.66291332575 -0.328052539407 -2237.72989405773 -0.066980731976 -2237.73337393480 -0.003479877070 -2237.73443703162 -0.001063096823 -2237.73446261647 -0.000025584844 -2237.73447313761 -0.000010521145 -2237.73447426953 -0.000001131920 -2237.73448157599 -0.000007306457 -2237.73448176530 -0.000000189310 -2237.73448161267 0.000000152629 -2237.73448196030 -0.000000347630 -2237.73448198412 -0.000000023818 -2237.73448198530 -0.000000001185 -2237.73448198538 -0.000000000078 -2237.73448198548 -0.000000000095 -2237.73448198539 0.000000000084 -2237.73448199 20 2.232624393245e+03 -9.500760354394e+03 2.922459505686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845643. IVT= 228220 IEndB= 228220 NGot= 2818572288 MDV= 2224822238 LenX= 2224822238 LenY= 2224753153 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25959026e+00 -1.81093751e+00 -2.93507517e-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 17 17 16 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014927866 0.037450494 -0.004115012 0.025066374 -0.027903602 0.015148779 0.068770609 -0.065035042 0.046397595 0.010647701 -0.052072202 -0.052379062 -0.010646151 0.026536506 -0.004200119 -0.032369836 0.162383947 0.072881641 -0.095547931 -0.060007616 -0.140663319 -0.011043580 0.010019230 0.036885058 0.007816829 0.007565845 -0.006888235 -0.007675010 -0.006186562 0.009973928 -0.001625182 -0.007087980 0.000060176 0.033562995 -0.005854705 -0.007006474 -0.011656109 0.035526006 0.044047976 -0.009544527 -0.007301942 -0.005388882 -0.006844611 0.009764877 0.011201832 0.050862752 -0.005819292 -0.011851205 -0.008524057 -0.010146651 -0.006587170 -0.001197335 0.009226083 0.010984380 -0.006997449 -0.009898335 -0.028154279 0.000206372 -0.029608566 0.032155107 -0.016646356 -0.007173319 -0.014357662 -0.001843248 0.003621962 0.004467206 -0.001684989 -0.014706187 -0.001368950 -0.009057580 0.003426377 0.002984145 0.005384698 0.004409443 0.006748386 0.003257493 -0.006466761 -0.003982408 0.003323704 -0.002935566 -0.004049232 0.004915741 0.003400977 0.000843226 -0.007608952 -0.001109475 -0.002183166 -0.006016794 0.004220557 0.002901408 0.017243756 0.006864908 -0.004730676 0.001328910 -0.005240293 -0.000760073 0.002920453 0.000047261 0.004904993 -0.005381617 0.001245086 0.000272154 0.001675061 -0.001155463 -0.004192065 0.162383947 0.030984064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2237.83762267883 -2237.83763048833 -0.000007809502 -2237.83763011932 0.000000369009 -2237.83763058620 -0.000000466880 -2237.83763060081 -0.000000014612 -2237.83763060943 -0.000000008622 -2237.83763061241 -0.000000002978 -2237.83763061249 -0.000000000079 -2237.83763061250 -0.000000000006 -2237.83763061 9 2.229987506679e+03 -9.431739241455e+03 2.890039184515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845643. IVT= 228220 IEndB= 228220 NGot= 2818572288 MDV= 2224822238 LenX= 2224822238 LenY= 2224753153 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= 34453 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 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 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 -100.743048 -100.740739 -88.293692 -24.279862 -18.788029 -18.786697 -18.759694 -18.759649 -14.076058 -10.057485 -10.052832 -10.007113 -9.993861 -9.988627 -9.967258 -9.952742 -9.951468 -9.946801 -9.945443 -9.942525 -9.937425 -9.221635 -9.219151 -7.885849 -7.047654 -7.045456 -7.033652 -7.033463 -7.031204 -7.030733 -5.905586 -5.903811 -5.903018 -1.096206 -1.002372 -0.964926 -0.961472 -0.898071 -0.873363 -0.846830 -0.820587 -0.780676 -0.761939 -0.733331 -0.713646 -0.710422 -0.668931 -0.657409 -0.619254 -0.592498 -0.589980 -0.580855 -0.546874 -0.516218 -0.496684 -0.491088 -0.480656 -0.468045 -0.454924 -0.453031 -0.446528 -0.437104 -0.435004 -0.432292 -0.425434 -0.423945 -0.422879 -0.408759 -0.399371 -0.397503 -0.385079 -0.379881 -0.376110 -0.357856 -0.355465 -0.339371 -0.328588 -0.322509 -0.322054 -0.311928 -0.308456 -0.302658 -0.295416 -0.275686 -0.265265 -0.262587 -0.255059 -0.248552 -0.243615 -0.236794 -0.234154 -0.231438 -0.111184 -0.092052 -0.088427 -0.074132 -0.072549 -0.020568 -0.014387 -0.012229 -0.003967 0.010173 0.022999 0.048621 0.058015 0.066296 0.073967 0.075123 0.085873 0.096582 0.104089 0.108550 0.120378 0.124435 0.128033 0.132993 0.135180 0.139894 0.150525 0.158013 0.161084 0.172100 0.180559 0.191921 0.200181 0.200880 0.222326 0.229879 0.236023 0.248377 0.253824 0.260525 0.266962 0.274938 0.287325 0.289610 0.296261 0.299843 0.313266 0.319629 0.324568 0.332683 0.342187 0.345924 0.350450 0.364543 0.368905 0.378981 0.387966 0.393534 0.397512 0.401893 0.412049 0.421832 0.426606 0.439782 0.459435 0.465928 0.481619 0.489804 0.518235 0.522839 0.535379 0.554868 0.558800 0.563942 0.569772 0.592567 0.595177 0.602913 0.613806 0.627308 0.635173 0.650715 0.664044 0.680858 0.683694 0.695173 0.700625 0.705609 0.707622 0.714242 0.738305 0.749640 0.764552 0.774788 0.777426 0.779066 0.788716 0.810144 0.820975 0.832622 0.852434 0.877321 0.885177 0.894271 0.906473 0.916149 0.925318 0.944305 0.959788 0.976459 0.987902 0.998451 1.018630 1.022781 1.028237 1.035095 1.039348 1.041914 1.070317 1.077105 1.094317 1.117740 1.127024 1.153520 1.178443 1.200968 1.207682 1.269913 1.296181 1.353480 1.391180 1.423194 1.479134 1.502833 1.620852 1.727387 1.838904 5.056487 5.089353 5.112860 5.835553 5.858795 5.863752 5.869405 5.874778 5.887536 7.374065 8.600420 8.654112 22.287956 22.344308 22.440914 22.492005 22.507435 22.515424 22.545377 22.574916 22.602218 22.631969 22.696730 22.754433 31.440470 41.417211 41.440176 41.494247 41.512227 52.910669 191.618626 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74386 1.22398 0.97461 1.01156 1.09123 0.92118 1.80062 1.78994 1.79616 0.22768 0.22850 0.22787 0.89352 0.75822 0.83905 0.93266 0.68888 0.82520 0.74387 1.22398 0.97467 1.01150 1.09289 0.91966 1.80304 1.78647 1.79704 0.22753 0.22895 0.22784 0.92410 0.71221 0.84992 0.97764 0.62635 0.83691 0.74102 1.22740 0.97746 1.00565 1.13244 0.60840 1.79760 1.79699 1.79715 0.20940 0.20864 0.20880 0.70430 0.70488 0.70538 0.50121 0.36380 0.38714 1.13100 0.86140 1.01957 0.93627 1.40579 1.38532 1.11612 0.50199 0.49949 0.38272 1.13234 0.85944 0.94362 0.92976 1.05423 1.04664 1.33954 0.27317 0.34811 0.52000 1.13287 0.85892 0.97818 1.02042 1.21085 0.89276 1.15444 0.49645 0.32343 0.47818 1.13287 0.85892 0.97791 1.02001 1.14391 1.14930 0.96543 0.46014 0.47785 0.36277 1.13256 0.85913 0.97947 0.86112 1.28228 1.04825 1.03374 0.42451 0.37047 0.22478 1.15915 0.83117 0.82300 0.70970 0.95967 1.13593 1.01971 0.11660 0.42074 0.17667 1.17434 0.81404 0.73635 0.56507 0.75477 0.89417 0.95600 0.01733 0.04755 0.19138 1.17442 0.81397 0.73731 0.63714 0.87857 0.73858 0.93668 0.09015 0.03648 0.18258 1.17440 0.81392 0.75724 0.41067 0.89444 0.84900 0.84260 -0.15662 0.00122 -0.04914 1.17452 0.81407 0.76110 0.63630 0.99141 0.89716 0.64675 0.18846 0.10816 0.04483 1.17438 0.81402 0.75111 0.56736 0.90885 0.84809 0.85858 0.06002 0.20336 0.22352 1.17439 0.81399 0.75327 0.57197 0.92026 0.85606 0.83342 0.08085 0.18565 0.16481 1.17447 0.81389 0.74594 0.60910 0.79092 0.88994 0.88483 -0.03710 0.11843 0.10911 1.17438 0.81403 0.75295 0.55436 0.92982 0.84396 0.84067 0.06028 0.17922 0.11427 1.17439 0.81402 0.75339 0.55582 0.91212 0.84832 0.85229 -0.02606 0.15808 0.20879 1.17452 0.81421 0.79278 0.19646 0.87725 0.76749 0.84835 -0.02331 0.15709 0.04286 1.17432 0.81425 0.73407 0.78703 0.96996 0.86732 0.84526 0.23873 0.15786 0.15339 1.17470 0.81370 0.72844 0.98759 0.93143 0.70605 0.84161 0.19213 0.09981 0.23166 0.50255 0.20628 0.51401 0.24616 0.51286 0.25257 0.51212 0.25538 0.48157 0.17955 0.51262 0.22149 0.50856 0.20052 0.50608 0.20035 0.50624 0.20432 0.48143 0.16487 0.50207 0.23331 0.50195 0.23188 0.50105 0.20297 0.50133 0.13520 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 Cl Cl S F O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.025282 0.035431 0.922314 -0.239669 -0.446854 -0.546506 -0.549120 -0.216309 -0.352338 -0.151009 -0.225870 0.462266 -0.262772 -0.409272 -0.354648 -0.099525 -0.263944 -0.251146 0.352290 -0.742184 -0.707136 0.291176 0.239831 0.234566 0.232499 0.338877 0.265890 0.290926 0.293572 0.289433 0.353701 0.264628 0.266169 0.295983 0.363470 0.00000 1.88504004e+00 -1.91634219e+00 7.81528417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7913 -4.8709 1.9864 7.1153 -179.3993 -150.6625 -145.7304 16.5435 -15.9021 -6.3414 -20.8019 7.9349 12.8670 16.5435 -15.9021 -6.3414 192.2096 -24.0637 43.5799 -15.7431 -111.5759 110.5106 -54.3754 -10.2158 29.0760 15.0204 -16386.7708 -1355.6590 -928.6347 636.6871 233.8406 135.7829 -114.8345 488.4161 -84.8701 -2825.9650 -2621.9928 -386.5813 -206.7317 218.8557 55.8927 0 -2237.8376306 9.064E-9 2.353E-5 -15.4657064,5.8994132,9.5662933,12.2996508,-11.8227943,-4.7146557 C01 [X(C12H14Cl2F1N1O4S1)] 1.88504 -1.9163422 0.7815284 @ -0.000007242 0.000007951 0.000012829 0.000005899 -0.000020666 -0.000005554 -0.000065821 0.000048283 -0.000010195 0.000006221 -0.000029296 -0.000055779 -0.000013748 -0.000006979 -0.000014052 0.000014745 -0.000062736 -0.000037943 0.000021369 0.000023892 0.000042109 0.000002209 -0.000029949 -0.000060854 0.000003331 -0.000019155 -0.000048502 -0.000010786 -0.000015970 -0.000021136 0.000018045 0.000010354 0.000026113 -0.000018972 -0.000011094 -0.000006561 -0.000003204 0.000051695 0.000081465 -0.000015748 -0.000001601 -0.000000942 0.000027964 -0.000003013 -0.000011612 0.000040928 0.000002029 0.000002649 0.000007164 0.000005371 -0.000004759 -0.000029721 -0.000003626 0.000007279 0.000035044 0.000045568 0.000094688 0.000000204 0.000005654 0.000007867 -0.000028063 0.000014741 -0.000013151 -0.000005808 -0.000009098 0.000008518 -0.000001608 -0.000002318 -0.000002159 0.000004626 0.000000276 0.000003525 -0.000000747 -0.000008549 -0.000006047 -0.000009797 0.000003829 0.000005648 0.000002655 0.000001133 0.000003702 -0.000002812 0.000001873 0.000000419 -0.000004215 0.000000945 0.000004934 0.000008781 0.000003939 -0.000003235 0.000011544 -0.000001312 0.000001389 0.000000118 0.000005055 0.000000180 0.000003242 0.000005003 -0.000001803 0.000002436 0.000003559 0.000004424 0.000001768 -0.000015785 -0.000003458 344.1021031999999 AuxInfo=1/0/N:20,14,15,17,18,13,12,16,10,11,21,19,1,2,4,9,5,8,6,7,3/E:(2,3)(4,5)(13,14)(19,20)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,18.1,19.1,20.1/rA:35ClClSFOO1O1O1NCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s9;s5s10;s11;s4s10;s12;s12;s3;s14s16;s15s16;s8s9;s3;s1s2s19;s10;s11;s13;s13;s9;s14;s15;s17;s18;s5;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000114811 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H14Cl2FNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.1021031999999 0 1 AuxInfo=1/0/N:20,14,15,17,18,13,12,16,10,11,21,19,1,2,4,9,5,8,6,7,3/E:(2,3)(4,5)(13,14)(19,20)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,18.1,19.1,20.1/rA:35ClClSFOO1O1O1NCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s9;s5s10;s11;s4s10;s12;s12;s3;s14s16;s15s16;s8s9;s3;s1s2s19;s10;s11;s13;s13;s9;s14;s15;s17;s18;s5;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27383.inp" -scrdir="/scratch/" chk=000114811-Freq.chk nprocshared=8 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 000114811 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 35 35 32 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000153 0.000042 0.048651 0.021652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.496252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2073.8748465446 262 596 262 92 92 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 35 35 35 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 0 344.1021031999999 AuxInfo=1/0/N:20,14,15,17,18,13,12,16,10,11,21,19,1,2,4,9,5,8,6,7,3/E:(2,3)(4,5)(13,14)(19,20)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,18.1,19.1,20.1/rA:35ClClSFOO1O1O1NCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s9;s5s10;s11;s4s10;s12;s12;s3;s14s16;s15s16;s8s9;s3;s1s2s19;s10;s11;s13;s13;s9;s14;s15;s17;s18;s5;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.079178 0.000000 11.434725 10.884039 0.000000 4.813013 5.948825 7.468742 0.000000 5.574309 4.173304 6.793397 4.300081 0.000000 12.161405 11.236293 1.636415 8.602676 7.138551 0.000000 12.059254 11.671735 1.637223 7.760014 7.589525 2.873478 0.000000 3.916276 3.537641 9.023312 4.914486 3.789853 9.426190 10.076234 0.000000 3.109270 3.354834 8.367251 2.880016 2.865373 9.054883 9.091970 2.344640 0.000000 4.526982 4.609720 6.934871 2.430008 2.479043 7.682289 7.689745 2.896643 1.473038 0.000000 5.439884 4.870891 6.204656 2.980558 1.461920 6.868985 6.858495 3.980165 2.484678 1.573519 0.000000 6.878941 6.310249 4.683302 3.647903 2.404611 5.396763 5.387853 4.984448 3.838459 2.563232 1.521415 0.000000 4.960174 5.809390 6.871003 1.476385 3.853779 7.888570 7.448534 3.948728 2.462098 1.527506 2.593635 3.096377 0.000000 7.604409 7.402062 4.156776 3.564753 3.666981 5.221924 4.487942 6.142941 4.716701 3.427144 2.546342 1.417785 3.359226 0.000000 7.714198 6.784228 4.162371 4.919855 2.773795 4.508606 5.225863 5.149137 4.623053 3.374084 2.545750 1.417746 4.090085 2.455423 0.000000 9.564100 9.015272 1.900231 5.757359 4.953456 2.856788 2.851909 7.279497 6.495661 5.084433 4.304823 2.783680 5.147052 2.409162 2.412563 0.000000 8.962651 8.715905 2.842217 4.777613 4.804922 4.093647 3.098562 7.223241 6.023989 4.651206 3.848623 2.457785 4.465657 1.412737 2.844052 1.403459 0.000000 9.056331 8.192068 2.848057 5.865933 4.155126 3.121434 4.099916 6.392203 5.949566 4.611060 3.845932 2.454348 5.042664 2.838500 1.412326 1.404113 2.475181 0.000000 2.846516 2.775896 9.207416 4.161258 3.476231 9.740017 10.091035 1.264355 1.377314 2.495554 3.540002 4.812488 3.532060 5.861057 5.295828 7.372101 7.093033 6.629294 0.000000 11.774099 11.562003 1.916990 7.766593 7.704938 2.856302 2.856738 9.198349 8.771724 7.301260 6.966732 5.518508 6.988355 5.015813 5.006718 3.019064 3.798931 3.786713 9.519383 0.000000 1.875531 1.877934 10.641334 5.088097 4.472352 11.154519 11.465804 2.413763 2.470213 3.861320 4.713100 6.118867 4.784254 7.128915 6.665191 8.779232 8.430121 8.038001 1.534359 11.025592 0.000000 5.026581 4.867667 6.774789 3.389107 2.702071 7.376574 7.737153 2.398862 2.079758 1.106828 2.188397 2.790237 2.155711 3.839489 3.129356 5.000123 4.858398 4.314020 2.524568 6.996988 4.044932 0.000000 5.314381 4.974240 6.661120 2.609589 2.128727 7.448989 7.070558 4.687408 2.740823 2.185160 1.110888 2.163061 2.816539 2.659990 3.416599 4.797864 4.056996 4.590506 3.983443 7.520675 4.920732 3.089830 0.000000 6.060558 6.744374 5.919159 2.082318 4.193385 7.027791 6.483270 4.686447 3.434520 2.196223 2.852023 2.768836 1.101769 2.745803 3.678200 4.298048 3.619418 4.374632 4.458022 5.942147 5.799670 2.546784 3.164350 0.000000 4.686422 5.972830 7.668110 2.078632 4.663597 8.682778 8.298549 3.794786 2.699029 2.188851 3.556820 4.113871 1.103040 4.406927 4.957651 6.023418 5.415470 5.876293 3.466691 7.562287 4.642641 2.527840 3.815059 1.820292 0.000000 2.643402 3.381613 8.872992 2.605113 3.374889 9.655279 9.441224 3.237340 1.025932 2.154982 2.882329 4.298728 2.739924 4.970488 5.282821 6.994259 6.343520 6.592175 2.081117 9.343489 2.610248 3.000689 2.725503 3.775916 2.984864 0.000000 7.269273 7.366204 5.016375 2.952674 4.025863 6.192067 5.074600 6.397100 4.638685 3.526455 2.750292 2.182128 3.201170 1.096708 3.447960 3.407868 2.174631 3.934935 5.916857 5.812974 7.059136 4.199775 2.435919 2.738609 4.250113 4.668660 0.000000 7.463134 6.210427 5.030410 5.386593 2.431090 5.110203 6.202163 4.588377 4.460814 3.429599 2.733780 2.170497 4.459044 3.438968 1.093768 3.414466 3.936882 2.183172 4.877847 5.811997 6.197559 2.980371 3.734603 4.257665 5.217655 5.230739 4.340631 0.000000 9.660778 9.599245 2.939903 5.203207 5.778663 4.400280 2.620857 8.175085 6.838544 5.499198 4.742895 3.461347 5.094320 2.198596 3.937954 2.173213 1.095203 3.455974 7.979161 3.824784 9.282564 5.794764 4.773068 4.201993 6.004926 7.053493 2.534577 5.030230 0.000000 9.813885 8.754396 2.948206 6.884283 4.816297 2.655765 4.415700 6.855948 6.724344 5.440415 4.740109 3.457817 5.964744 3.932544 2.196600 2.173142 3.455512 1.095365 7.247320 3.801588 8.652351 4.983053 5.557307 5.314620 6.722259 7.443626 5.028578 2.547291 4.340092 0.000000 4.790645 3.195543 7.771314 4.387165 0.992482 8.127117 8.541325 3.411482 2.454448 2.622398 2.020811 3.277820 4.059383 4.465542 3.732857 5.917139 5.690435 5.128577 2.902072 8.633237 3.653928 2.938706 2.419425 4.624748 4.734649 2.872149 4.659607 3.308103 6.627153 5.768545 0.000000 11.375758 11.434600 2.473035 7.162513 7.694606 3.765650 2.983708 9.061868 8.466069 6.999837 6.775926 5.393280 6.473537 4.705893 5.149493 3.159292 3.540154 4.116044 9.293899 1.098516 10.786508 6.797923 7.235802 5.386431 7.004615 8.963750 5.351290 6.043567 3.397726 4.388816 8.581013 0.000000 11.437545 11.146109 2.473393 7.745554 7.408167 2.987674 3.766082 8.596512 8.433412 6.987342 6.776355 5.393026 6.790593 5.161236 4.691387 3.158288 4.130984 3.521426 9.044391 1.098525 10.568888 6.529647 7.468140 5.798498 7.288038 9.100981 6.050361 5.346259 4.414749 3.361098 8.314208 1.833122 0.000000 12.872556 12.631235 2.439262 8.818839 8.731055 3.057848 3.062239 10.266347 9.868530 8.398089 8.027881 6.559075 8.073072 6.013459 6.006829 3.945452 4.725614 4.717086 10.609838 1.099000 12.117409 8.086724 8.560235 7.017344 8.634887 10.435599 6.782110 6.784594 4.611438 4.594168 9.673504 1.823499 1.823607 0.000000 2.438516 2.432243 11.343582 5.998869 5.296800 11.788923 12.259881 2.559799 3.379563 4.664453 5.616464 6.948457 5.554452 8.014196 7.355543 9.518353 9.265707 8.697304 2.180658 11.626644 1.095187 4.644341 5.930649 6.539295 5.266880 3.636072 8.011242 6.796002 10.148187 9.225129 4.508207 11.417973 11.089595 12.710200 0.000000 C12H14Cl2FNO4S 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 0 344.1021031999999 AuxInfo=1/0/N:20,14,15,17,18,13,12,16,10,11,21,19,1,2,4,9,5,8,6,7,3/E:(2,3)(4,5)(13,14)(19,20)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,18.1,19.1,20.1/rA:35ClClSFOO1O1O1NCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3;s3;;;s9;s5s10;s11;s4s10;s12;s12;s3;s14s16;s15s16;s8s9;s3;s1s2s19;s10;s11;s13;s13;s9;s14;s15;s17;s18;s5;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6177966 0.0786985 0.0751481 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= 13861 NPrTT= 68376 LenC2= 10869 LenP2D= 33238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.44D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 233 233 233 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2237.16876805075 -2235.29765310682 1.871114943927 -2236.81915023961 -1.521497132791 -2237.77682212486 -0.957671885251 -2237.80167120152 -0.024849076663 -2237.82846737807 -0.026796176552 -2237.83150972383 -0.003042345757 -2237.83700643996 -0.005496716125 -2237.83744578551 -0.000439345551 -2237.83765956779 -0.000213782286 -2237.83771581638 -0.000056248584 -2237.83772379866 -0.000007982287 -2237.83765450292 0.000069295743 -2237.83765460904 -0.000000106123 -2237.83765450996 0.000000099084 -2237.83765478655 -0.000000276586 -2237.83765486633 -0.000000079779 -2237.83765487059 -0.000000004264 -2237.83765487100 -0.000000000415 -2237.83765487112 -0.000000000111 -2237.83765487101 0.000000000104 -2237.83765487 21 2.229987361459e+03 -9.431738948953e+03 2.890039086078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846071. IVT= 228648 IEndB= 228648 NGot= 2818572288 MDV= 2224821810 LenX= 2224821810 LenY= 2224752725 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628064. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 3.73D+02 7.05D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.92D+02 4.56D+00. 105 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 8.31D-01 1.35D-01. 105 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 6.43D-04 3.09D-03. 95 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.75D-07 3.81D-05. 13 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.26D-11 3.41D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.69D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 531 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.994 2.492 178.589 11.326 -13.061 145.342 385.583 -1.905 414.685 14.580 -81.296 305.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2413.400S 2017-08-22T07:44:15.000+02:00 -100.74304 -100.74073 -88.29370 -24.27986 -18.78803 -18.78670 -18.75970 -18.75965 -14.07606 -10.05749 -10.05283 -10.00711 -9.99386 -9.98863 -9.96726 -9.95274 -9.95147 -9.94680 -9.94544 -9.94252 -9.93742 -9.22163 -9.21914 -7.88585 -7.04765 -7.04545 -7.03365 -7.03346 -7.03120 -7.03073 -5.90559 -5.90381 -5.90302 -1.09620 -1.00237 -0.96493 -0.96148 -0.89807 -0.87337 -0.84683 -0.82059 -0.78067 -0.76194 -0.73333 -0.71364 -0.71042 -0.66893 -0.65741 -0.61925 -0.59250 -0.58998 -0.58085 -0.54687 -0.51622 -0.49669 -0.49109 -0.48066 -0.46804 -0.45492 -0.45303 -0.44653 -0.43710 -0.43500 -0.43230 -0.42543 -0.42394 -0.42288 -0.40875 -0.39937 -0.39750 -0.38508 -0.37988 -0.37611 -0.35786 -0.35547 -0.33937 -0.32859 -0.32251 -0.32205 -0.31193 -0.30846 -0.30266 -0.29542 -0.27569 -0.26526 -0.26258 -0.25506 -0.24856 -0.24362 -0.23680 -0.23416 -0.23144 -0.11119 -0.09205 -0.08843 -0.07413 -0.07255 -0.02057 -0.01439 -0.01223 -0.00396 0.01016 0.02301 0.04862 0.05801 0.06628 0.07396 0.07513 0.08586 0.09658 0.10409 0.10855 0.12037 0.12444 0.12804 0.13299 0.13519 0.13989 0.15053 0.15801 0.16108 0.17209 0.18056 0.19192 0.20018 0.20088 0.22232 0.22988 0.23602 0.24837 0.25383 0.26050 0.26695 0.27494 0.28732 0.28960 0.29624 0.29985 0.31326 0.31961 0.32455 0.33267 0.34217 0.34593 0.35044 0.36454 0.36891 0.37897 0.38795 0.39353 0.39747 0.40185 0.41203 0.42181 0.42661 0.43977 0.45942 0.46592 0.48161 0.48981 0.51819 0.52287 0.53539 0.55487 0.55879 0.56393 0.56978 0.59257 0.59515 0.60292 0.61383 0.62729 0.63523 0.65071 0.66403 0.68083 0.68367 0.69517 0.70063 0.70561 0.70762 0.71424 0.73829 0.74963 0.76456 0.77477 0.77742 0.77907 0.78872 0.81014 0.82097 0.83262 0.85243 0.87731 0.88517 0.89427 0.90648 0.91613 0.92532 0.94431 0.95979 0.97646 0.98792 0.99847 1.01864 1.02277 1.02824 1.03512 1.03938 1.04192 1.07032 1.07710 1.09432 1.11774 1.12702 1.15351 1.17845 1.20097 1.20769 1.26991 1.29618 1.35346 1.39117 1.42318 1.47911 1.50282 1.62086 1.72738 1.83890 5.05647 5.08936 5.11284 5.83555 5.85879 5.86378 5.86939 5.87478 5.88755 7.37405 8.60043 8.65412 22.28795 22.34430 22.44092 22.49201 22.50743 22.51542 22.54538 22.57491 22.60221 22.63197 22.69673 22.75443 31.44047 41.41721 41.44017 41.49424 41.51222 52.91066 191.61862 217.47696 217.52626 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 Cl Cl S F O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.025336 0.035463 0.922203 -0.239654 -0.446865 -0.546461 -0.549111 -0.216282 -0.352195 -0.151706 -0.225377 0.462224 -0.262576 -0.409195 -0.354760 -0.099656 -0.263937 -0.250927 0.352230 -0.742151 -0.707253 0.291272 0.239688 0.234568 0.232490 0.338884 0.265866 0.290979 0.293562 0.289378 0.353703 0.264626 0.266170 0.295983 0.363482 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 Cl Cl S F O O O O N C C C C C C C C C C C C 0.025336 0.035463 0.922203 -0.239654 -0.093162 -0.546461 -0.549111 -0.216282 -0.013311 0.139566 0.014311 0.462224 0.204481 -0.143328 -0.063781 -0.099656 0.029625 0.038452 0.352230 0.084627 -0.343771 0.00000 -1.83631517e+00 1.54487320e+00 1.44125915e+00 2.66994108e+02 2.49174053e+00 1.78588831e+02 1.13259197e+01 -1.30612801e+01 1.45342247e+02 -8.2542 -0.0014 -0.0013 -0.0007 1.8579 2.8736 15.3434 18.2389 22.8014 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3324 18.1656 22.7890 28.7766 43.5787 52.0796 66.5850 67.3200 97.7008 107.6879 123.6880 148.5597 154.3294 167.1420 199.7675 205.0742 228.6403 236.4379 242.6108 247.2423 282.3606 323.3048 338.3254 352.8153 364.4431 384.3547 402.7021 408.4757 421.0654 434.4462 491.2968 531.3448 580.8965 588.7224 618.2793 620.5811 630.3924 662.8858 679.1782 706.7005 729.9674 748.3171 787.3179 806.8305 853.9695 858.7114 867.0507 885.1793 886.8440 967.0791 971.5747 973.7944 992.4167 998.8181 1003.8724 1005.4495 1012.3132 1053.6788 1086.3565 1113.6045 1123.1061 1154.1975 1180.6454 1187.3200 1192.9882 1206.9153 1220.1074 1234.3821 1261.0657 1294.8005 1300.8309 1311.2359 1329.4285 1366.0321 1369.9659 1386.7185 1406.6201 1409.0831 1421.3051 1465.0841 1472.5275 1492.8399 1596.0032 1596.6207 1622.4175 2967.3281 3028.7922 3035.9247 3045.0785 3117.1601 3129.8483 3149.2323 3156.1343 3167.0950 3174.4982 3178.6253 3182.8459 3499.2806 3536.4772 10.1047 9.1262 8.4178 9.2020 8.1153 4.6551 10.3340 8.1001 8.4012 5.9396 5.2063 7.0702 1.1232 6.4737 6.7509 7.1892 5.9649 7.5018 5.9262 7.4343 5.3410 6.1709 6.6928 5.7884 3.6119 10.4637 1.3046 2.9079 4.8171 3.5352 4.8803 3.5709 6.4217 8.3066 4.2103 4.6361 5.2783 5.3223 1.6745 3.9084 3.7942 6.9544 11.5683 3.5814 2.0496 2.0360 1.5216 2.6299 3.0216 1.4069 1.8180 2.1943 1.4031 4.5584 3.4147 2.2745 3.9769 2.4389 2.2469 1.3847 2.3847 1.5866 1.1534 1.0792 1.2783 1.3203 1.3693 1.6850 1.4448 1.2750 1.1397 1.5808 1.2337 1.5713 1.6001 4.7011 1.0526 2.3176 1.0574 1.0922 2.3965 1.8625 7.4407 6.0700 9.0609 1.0845 1.0246 1.0723 1.0683 1.1110 1.0896 1.0897 1.0957 1.0899 1.0957 1.1070 1.1079 1.0774 1.0658 0.0014 0.0018 0.0026 0.0045 0.0091 0.0074 0.0270 0.0216 0.0472 0.0406 0.0469 0.0919 0.0158 0.1066 0.1587 0.1781 0.1837 0.2471 0.2055 0.2678 0.2509 0.3800 0.4514 0.4245 0.2826 0.9108 0.1247 0.2859 0.5032 0.3931 0.6940 0.5940 1.2767 1.6963 0.9483 1.0520 1.2359 1.3779 0.4551 1.1501 1.1912 2.2945 4.2249 1.3736 0.8807 0.8845 0.6740 1.2141 1.4002 0.7753 1.0111 1.2260 0.8142 2.6794 2.0275 1.3548 2.4012 1.5954 1.5624 1.0117 1.7723 1.2453 0.9472 0.8963 1.0719 1.1331 1.2010 1.5127 1.3537 1.2594 1.1362 1.6014 1.2846 1.7275 1.7694 5.3263 1.2271 2.7112 1.2585 1.3812 3.0616 2.4456 11.1669 9.1168 14.0523 5.6260 5.5380 5.8232 5.8363 6.3602 6.2886 6.3675 6.4307 6.4410 6.5060 6.5896 6.6129 7.7727 7.8537 1.5559 0.2455 1.7452 1.2162 3.7516 0.9807 4.0148 0.8524 2.6454 2.2662 5.2734 8.6676 0.4484 1.1912 22.2843 0.6324 1.5952 1.8294 3.5795 9.9575 22.6767 3.2422 7.4000 0.9028 14.2574 8.0252 130.4432 0.8400 57.2190 21.7822 4.4624 24.0773 22.7409 95.8969 11.0238 10.7791 3.3401 68.3520 92.6224 84.4400 1.7455 51.1045 67.0247 21.5451 41.9848 16.1015 25.1177 13.5289 29.3875 67.3704 6.7939 1.6004 4.3342 5.0375 44.0065 66.1746 19.1947 37.4134 3.3220 1.8017 15.3558 32.9096 3.1939 10.1852 11.0212 45.0607 7.9932 13.7332 2.3146 1.3594 3.9860 58.9346 9.1798 18.6927 8.4991 13.0609 10.4309 5.6645 15.9330 16.8369 30.0896 251.9204 0.8783 3.3287 224.1850 23.0782 1.4417 9.7420 24.9925 23.9877 3.5378 1.5748 5.3821 0.3841 0.7033 0.7762 1.3868 44.9212 20.4826 17 17 16 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.00 0.31 0.00 0.15 -0.17 -0.01 0.00 0.05 -0.08 -0.02 -0.09 0.01 -0.02 -0.05 -0.03 0.02 0.26 0.03 -0.15 -0.06 0.10 -0.15 -0.09 0.01 -0.02 -0.02 0.02 0.00 -0.05 0.01 -0.02 -0.05 0.01 -0.02 -0.04 0.00 0.01 -0.10 0.03 -0.08 -0.14 -0.02 0.04 0.08 0.00 -0.01 0.00 0.02 -0.07 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