Gaussian 09 GINC-KIMIK2028 CBGUSER 000259715 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.1992999999998 0 1 AuxInfo=1/0/N:21,19,20,22,14,17,15,16,18,12,10,11,13,8,6,7,9,2,5,3,4,1/CRV:6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1/rA:40SOOOOO1O1O1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s2s11;s2s12;s3s6;s4s7;s5s8;s1s9;s15;s16;s17;s18;s10;s11;s12;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25917.inp" -scrdir="/scratch/" chk=000259715.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259715 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 32 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 12 12 13 14 14 15 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 13 18 13 14 10 15 11 16 12 17 15 16 17 18 11 12 23 13 24 14 25 26 27 28 19 20 21 22 29 30 31 32 33 34 35 36 37 38 39 40 1.8192 1.8143 1.4307 1.4433 1.4562 1.3874 1.4456 1.395 1.4583 1.3853 1.2059 1.2045 1.2068 1.1955 1.5442 1.5432 1.1157 1.5305 1.1213 1.5349 1.116 1.1153 1.1091 1.1065 1.486 1.4836 1.4848 1.4815 1.1015 1.1034 1.1028 1.1076 1.1011 1.1004 1.1019 1.104 1.1028 1.1032 1.1027 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 11 12 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 2 2 11 2 2 2 12 12 27 3 3 6 4 4 7 5 5 8 1 1 9 15 15 15 29 29 30 16 16 16 32 32 33 17 17 17 35 35 36 18 18 18 38 38 39 1 2 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 14 15 16 17 11 12 23 12 23 23 10 13 24 13 24 24 10 14 25 14 25 25 2 11 26 11 26 26 12 27 28 27 28 28 6 19 19 7 20 20 8 21 21 9 22 22 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 102.0426 113.9994 118.7782 117.5276 118.1776 109.7344 102.755 109.6927 110.7642 111.0941 112.4774 108.7177 105.1437 110.3167 110.2816 109.2059 113.0464 101.99 111.2925 108.3365 113.1212 111.381 110.3676 100.1106 109.3961 112.8536 108.9587 111.6157 113.1079 113.5436 101.748 108.7542 111.9616 110.3196 110.1902 122.0475 107.9555 129.9906 121.0803 108.0629 130.8544 121.1737 108.3884 130.4378 120.9397 110.2616 128.7983 111.0259 110.5307 112.6596 107.363 108.1324 106.8949 109.5888 112.5659 111.292 106.8801 107.6811 108.6229 110.9474 112.5412 110.7207 107.8424 107.2177 107.342 111.2583 112.6066 111.9367 107.191 106.9952 106.5147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 13 13 14 14 14 13 13 13 15 15 15 10 10 16 16 16 11 11 17 17 17 12 12 3 3 3 12 12 12 23 23 23 3 3 3 11 11 11 23 23 23 4 4 4 10 10 10 24 24 24 5 5 5 10 10 10 25 25 25 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 8 8 8 1 1 1 9 9 9 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 18 18 13 13 13 14 14 14 10 10 10 15 15 11 11 11 16 16 12 12 12 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 2 11 26 9 22 1 11 26 12 27 28 11 12 23 6 19 10 13 24 7 20 10 14 25 8 21 4 13 24 4 13 24 4 13 24 5 14 25 5 14 25 5 14 25 1 2 26 1 2 26 1 2 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 37 38 39 40 38 39 40 111.6433 -133.9853 -7.1218 2.5591 -177.6549 177.1774 62.4728 -63.1526 -54.2112 -174.6944 69.0166 -92.6803 149.4554 29.6298 -5.3168 175.5143 90.4327 -151.4773 -29.2915 7.4149 -172.0801 164.4252 -74.6699 46.843 -0.4589 179.6622 54.5786 -60.2101 174.992 167.3381 52.5494 -72.2485 -66.8943 178.317 53.5192 -167.1451 73.2294 -51.7706 75.7204 -43.9051 -168.9051 -49.2686 -168.8941 66.1059 73.203 -178.2712 -53.5164 -169.7682 -61.2423 63.5125 -47.1972 61.3286 -173.9166 -70.1409 44.3894 167.4934 43.9911 158.5214 -78.3746 169.5375 -75.9322 47.1718 134.395 -106.5699 12.9437 -44.6855 74.3496 -166.1368 87.1966 -31.5964 -153.8117 -92.2315 148.9755 26.7602 124.7181 3.7803 -116.3559 -55.1458 -176.0837 63.7802 -176.3724 -56.0059 63.9712 3.3921 123.7586 -116.2643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 240 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12946 LenP2D= 39984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.80D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00040 0.00104 0.00223 0.00491 0.00543 0.00700 0.00855 0.01016 0.01181 0.01386 0.01838 0.01941 0.01986 0.02777 0.02949 0.03301 0.04070 0.04099 0.04317 0.04402 0.04793 0.04951 0.05100 0.05170 0.05476 0.05866 0.06176 0.06682 0.06889 0.07141 0.07336 0.07359 0.07503 0.07569 0.07590 0.07679 0.07778 0.07998 0.08192 0.09405 0.10228 0.10524 0.11565 0.11744 0.15243 0.15506 0.15841 0.15969 0.15991 0.16004 0.16010 0.16054 0.16070 0.16380 0.16519 0.16594 0.16602 0.17054 0.17969 0.19369 0.19703 0.20773 0.22675 0.23044 0.24776 0.24960 0.24991 0.25010 0.25021 0.25122 0.25258 0.25395 0.26126 0.26980 0.27129 0.27845 0.29231 0.30808 0.31484 0.31975 0.31997 0.32112 0.32731 0.32830 0.33015 0.33165 0.33240 0.33298 0.33312 0.33380 0.33407 0.33448 0.33460 0.33528 0.33546 0.33659 0.33853 0.34042 0.34068 0.34243 0.34318 0.35620 0.36515 0.37259 0.38235 0.38606 0.45668 0.46893 0.48087 0.90099 1.00843 1.02339 1.04091 RFO step: Lambda=-1.04782431D-08. 1 2 0.00033829 0.00000019 0.00000018 0.00000001 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 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 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 3.54200 3.53924 2.77836 2.79086 2.81456 2.66607 2.78958 2.67320 2.81413 2.65960 2.35838 2.35815 2.36288 2.35823 2.92479 2.90688 2.08512 2.90441 2.08936 2.90569 2.08902 2.09627 2.07812 2.09646 2.85347 2.84771 2.85262 2.86321 2.07787 2.08863 2.08216 2.08973 2.08140 2.07854 2.07800 2.08206 2.08858 2.08424 2.08207 2.09048 1.72650 1.94459 2.04919 2.02387 2.02745 1.90775 1.82969 1.91425 1.93793 1.92194 1.94991 1.89952 1.88434 1.92668 1.92799 1.88003 1.94511 1.82148 1.94189 1.90692 1.93975 1.93651 1.91556 1.86320 1.95052 1.85550 1.90634 1.94117 1.94536 1.94869 1.83834 1.92522 1.94148 1.89464 1.91526 2.15136 1.91590 2.21590 2.13879 1.92169 2.22241 2.13851 1.92473 2.21985 2.15025 1.95303 2.17974 1.91629 1.90555 1.93536 1.90301 1.92745 1.87538 1.88731 1.93812 1.91908 1.88587 1.90046 1.93177 1.91532 1.93354 1.90891 1.92924 1.90096 1.87510 1.91277 1.95818 1.89797 1.92139 1.88061 1.89103 1.90820 -2.29165 -0.16549 0.06159 -3.06091 -3.07929 1.09216 -1.06229 -1.04664 3.12713 1.06161 -1.65491 2.54973 0.45382 -0.07193 3.06106 1.54456 -2.64543 -0.51534 0.08405 -3.03350 2.75869 -1.43112 0.68666 -0.01845 3.10960 0.98624 -1.07967 3.07538 2.99639 0.93048 -1.19766 -1.11779 3.09948 0.97135 -3.00063 1.18775 -0.94886 1.22442 -0.87039 -3.00699 -0.92863 -3.02344 1.12314 1.12027 -3.10523 -0.95328 -3.08775 -1.03007 1.12188 -0.99842 1.05926 -3.07197 -1.09837 0.94979 3.05882 0.92341 2.97157 -1.20259 3.07209 -1.16294 0.94609 2.87054 -1.32724 0.73580 -0.28005 1.80534 -2.41480 1.41280 -0.65343 -2.79742 -1.70330 2.51365 0.36966 2.86508 0.72994 -1.33375 -0.29084 -2.42598 1.79352 -2.49418 -0.35416 1.73734 0.66689 2.80691 -1.38477 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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0.00001 -0.00008 -0.00010 -0.00010 0.00004 0.00012 0.00004 0.00003 0.00007 0.00002 0.00001 0.00005 0.00006 0.00005 0.00008 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00009 -0.00008 -0.00008 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00005 0.00005 0.00008 0.00006 0.00005 0.00008 0.00006 0.00004 0.00007 0.00005 -0.00006 -0.00007 -0.00013 -0.00008 -0.00009 -0.00016 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00018 0.00028 0.00023 0.00026 0.00035 0.00031 -0.00102 -0.00103 -0.00110 -0.00092 -0.00093 -0.00100 -0.00006 -0.00004 0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00003 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0.00007 0.00006 -0.00034 -0.00038 -0.00043 -0.00037 -0.00040 -0.00045 -0.00020 -0.00020 -0.00019 -0.00017 -0.00016 -0.00016 -0.00024 -0.00012 -0.00021 -0.00015 -0.00003 -0.00011 -0.00139 -0.00141 -0.00149 -0.00130 -0.00133 -0.00141 3.54194 3.53920 2.77836 2.79085 2.81461 2.66604 2.78955 2.67323 2.81411 2.65963 2.35839 2.35814 2.36287 2.35824 2.92476 2.90689 2.08512 2.90442 2.08937 2.90568 2.08902 2.09628 2.07812 2.09646 2.85346 2.84770 2.85262 2.86322 2.07787 2.08864 2.08215 2.08973 2.08141 2.07854 2.07802 2.08206 2.08856 2.08422 2.08210 2.09047 1.72650 1.94458 2.04921 2.02389 2.02744 1.90777 1.82966 1.91422 1.93793 1.92195 1.94993 1.89955 1.88434 1.92670 1.92799 1.88000 1.94510 1.82149 1.94190 1.90692 1.93973 1.93652 1.91557 1.86320 1.95050 1.85553 1.90635 1.94115 1.94536 1.94869 1.83835 1.92523 1.94150 1.89460 1.91526 2.15136 1.91593 2.21586 2.13878 1.92168 2.22243 2.13851 1.92473 2.21985 2.15023 1.95303 2.17975 1.91631 1.90552 1.93538 1.90299 1.92749 1.87535 1.88728 1.93812 1.91909 1.88588 1.90048 1.93176 1.91532 1.93350 1.90896 1.92918 1.90096 1.87517 1.91276 1.95815 1.89799 1.92140 1.88069 1.89098 1.90828 -2.29157 -0.16541 0.06179 -3.06062 -3.07934 1.09213 -1.06230 -1.04666 3.12709 1.06156 -1.65487 2.54977 0.45386 -0.07190 3.06106 1.54447 -2.64551 -0.51542 0.08404 -3.03348 2.75855 -1.43127 0.68652 -0.01842 3.10972 0.98628 -1.07965 3.07543 2.99641 0.93048 -1.19763 -1.11773 3.09953 0.97142 -3.00067 1.18770 -0.94889 1.22437 -0.87044 -3.00703 -0.92871 -3.02352 1.12307 1.12027 -3.10524 -0.95330 -3.08772 -1.03004 1.12189 -0.99844 1.05924 -3.07201 -1.09832 0.94987 3.05888 0.92346 2.97165 -1.20252 3.07213 -1.16287 0.94615 2.87020 -1.32762 0.73537 -0.28043 1.80494 -2.41525 1.41260 -0.65363 -2.79761 -1.70347 2.51349 0.36950 2.86484 0.72981 -1.33396 -0.29099 -2.42601 1.79340 -2.49557 -0.35557 1.73585 0.66559 2.80558 -1.38618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.002044 0.000338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.261425e-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 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 12 12 13 14 14 15 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 13 18 13 14 10 15 11 16 12 17 15 16 17 18 11 12 23 13 24 14 25 26 27 28 19 20 21 22 29 30 31 32 33 34 35 36 37 38 39 40 1.8743 1.8729 1.4702 1.4769 1.4894 1.4108 1.4762 1.4146 1.4892 1.4074 1.248 1.2479 1.2504 1.2479 1.5477 1.5383 1.1034 1.5369 1.1056 1.5376 1.1055 1.1093 1.0997 1.1094 1.51 1.5069 1.5095 1.5151 1.0996 1.1053 1.1018 1.1058 1.1014 1.0999 1.0996 1.1018 1.1052 1.1029 1.1018 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 11 12 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 2 2 11 2 2 2 12 12 27 3 3 6 4 4 7 5 5 8 1 1 9 15 15 15 29 29 30 16 16 16 32 32 33 17 17 17 35 35 36 18 18 18 38 38 39 1 2 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 18 14 15 16 17 11 12 23 12 23 23 10 13 24 13 24 24 10 14 25 14 25 25 2 11 26 11 26 26 12 27 28 27 28 28 6 19 19 7 20 20 8 21 21 9 22 22 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 98.9214 111.4166 117.4102 115.959 116.1643 109.3061 104.8334 109.6783 111.0353 110.1191 111.7216 108.8342 107.9649 110.3905 110.4658 107.718 111.4465 104.363 111.2624 109.2585 111.1397 110.9541 109.7537 106.7537 111.7567 106.3124 109.2251 111.2207 111.4612 111.6517 105.329 110.3069 111.2387 108.5547 109.7364 123.2636 109.7727 126.9615 122.5436 110.1049 127.335 122.5277 110.2788 127.1883 123.2 111.9004 124.8897 109.7954 109.1799 110.8882 109.0344 110.4345 107.4515 108.1347 111.0463 109.955 108.0524 108.8886 110.6824 109.7399 110.7839 109.3724 110.5375 108.9171 107.4354 109.5939 112.1955 108.7458 110.0875 107.7507 108.3483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 13 13 14 14 14 13 13 13 15 15 15 10 10 16 16 16 11 11 17 17 17 12 12 3 3 3 12 12 12 23 23 23 3 3 3 11 11 11 23 23 23 4 4 4 10 10 10 24 24 24 5 5 5 10 10 10 25 25 25 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 8 8 8 1 1 1 9 9 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 13 13 13 18 18 13 13 13 14 14 14 10 10 10 15 15 11 11 11 16 16 12 12 12 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 2 11 26 9 22 1 11 26 12 27 28 11 12 23 6 19 10 13 24 7 20 10 14 25 8 21 4 13 24 4 13 24 4 13 24 5 14 25 5 14 25 5 14 25 1 2 26 1 2 26 1 2 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 37 38 39 40 38 39 109.3315 -131.3021 -9.4821 3.5287 -175.3774 -176.4306 62.5761 -60.8646 -59.9681 179.1715 60.8258 -94.8191 146.0886 26.0017 -4.1211 175.386 88.4967 -151.5721 -29.5267 4.8156 -173.8069 158.0612 -81.9973 39.3427 -1.0571 178.1672 56.5076 -61.8606 176.206 171.6805 53.3123 -68.6211 -64.0444 177.5874 55.654 -171.9232 68.0528 -54.3654 70.1541 -49.8698 -172.2881 -53.2065 -173.2304 64.3513 64.1869 -177.9168 -54.6188 -176.9152 -59.0189 64.2791 -57.2054 60.6909 -176.0111 -62.9321 54.4189 175.2573 52.9074 170.2584 -68.9032 176.0176 -66.6314 54.2071 164.4699 -76.0455 42.1581 -16.046 103.4386 -138.3578 80.9476 -37.439 -160.2804 -97.592 144.0214 21.1801 164.1568 41.8223 -76.4181 -16.6641 -138.9986 102.761 -142.9058 -20.2919 99.5425 38.2101 160.824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.1992999999998 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0.94314 0.22214 0.15467 0.21947 1.17413 0.81434 0.72611 0.71558 0.93795 0.95811 0.86741 0.21376 0.22929 0.14658 1.17415 0.81430 0.72631 0.70750 0.88164 0.93865 0.93885 0.13418 0.20598 0.22211 0.50236 0.18003 0.49620 0.19623 0.50434 0.23659 0.49848 0.19626 0.50857 0.22840 0.51220 0.26825 0.50380 0.24965 0.50164 0.24158 0.50456 0.23549 0.49786 0.22607 0.50480 0.24243 0.50543 0.25334 0.50313 0.24957 0.50361 0.22976 0.50250 0.24717 0.50390 0.24249 0.50259 0.24011 0.50118 0.23668 -1.0980 1.2289 0.8856 1.8708 -126.2196 -137.1855 -129.9204 -6.6129 6.0112 9.8788 4.8889 -6.0770 1.1881 -6.6129 6.0112 9.8788 -23.8140 101.6401 51.5245 -11.5562 8.9177 -40.3111 58.2916 -13.3374 -14.9667 34.0366 -3676.8586 -3682.6907 -1695.3999 317.5796 94.2106 490.2598 -233.0020 37.9639 -150.4870 -1415.6757 -1014.6397 -798.1938 -59.5251 -69.1676 81.5781 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 0 316.1992999999998 AuxInfo=1/0/N:21,19,20,22,14,17,15,16,18,12,10,11,13,8,6,7,9,2,5,3,4,1/CRV:6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1/rA:40SOOOOO1O1O1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s2s11;s2s12;s3s6;s4s7;s5s8;s1s9;s15;s16;s17;s18;s10;s11;s12;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.695090 0.000000 4.716351 3.522831 0.000000 3.177019 3.731984 2.845034 0.000000 4.969863 2.992377 3.675094 4.318484 0.000000 6.027056 5.500730 2.340810 3.073651 4.931626 0.000000 4.606209 5.031367 4.366175 2.336124 4.355584 3.791072 0.000000 6.812437 4.315294 4.988069 6.447101 2.331680 6.465208 6.629131 0.000000 2.761256 3.827895 4.680457 4.133282 6.479327 6.176551 6.315698 7.924036 0.000000 4.226475 2.919325 1.489400 2.459626 2.391725 2.796200 3.386767 4.179973 5.056138 0.000000 2.830365 2.451930 2.477509 1.476183 2.969918 3.545768 2.747677 5.084519 4.179174 1.547732 0.000000 4.673177 2.494219 2.399501 3.823747 1.489171 4.127850 4.574473 2.750998 5.562253 1.538253 2.543785 0.000000 1.874344 1.470244 2.963751 2.437391 3.585861 4.634763 4.142837 5.337716 2.960403 2.533999 1.536946 2.935921 0.000000 4.066784 1.476860 2.950820 4.231947 2.498530 5.114078 5.457618 3.268893 4.676140 2.537034 2.913193 1.537624 2.434841 0.000000 5.596002 4.847075 1.410822 3.080732 4.759138 1.248001 4.427756 6.106063 5.359367 2.478590 3.321928 3.644912 4.050000 4.359477 0.000000 4.154076 4.854672 3.829519 1.414595 4.788182 3.233853 1.247879 7.027585 5.427675 3.224901 2.451187 4.623974 3.691570 5.322718 3.744239 0.000000 6.132027 3.910744 4.793591 5.724500 1.407398 6.077920 5.627971 1.250383 7.608347 3.676297 4.361816 2.459008 4.804560 3.203096 5.882268 6.158322 0.000000 1.872884 3.718971 5.192264 4.043232 6.383944 6.577611 5.962305 8.003240 1.247920 5.225737 4.052755 5.727972 2.847744 4.879412 5.929431 5.195006 7.528277 0.000000 6.333409 5.658992 2.389942 4.166192 6.015032 2.470578 5.802713 7.094012 5.403363 3.782947 4.510925 4.725226 4.864543 5.122633 1.509989 4.958242 7.055780 6.231167 0.000000 5.065982 6.107934 4.644405 2.395301 6.231249 3.518195 2.471641 8.411959 5.860991 4.426665 3.761467 5.919169 4.796749 6.569069 4.151163 1.506944 7.600190 5.719611 5.075808 0.000000 6.716684 4.852291 6.036120 6.453941 2.394195 7.049276 5.873384 2.474660 8.583408 4.744020 5.154198 3.777356 5.700723 4.482018 7.040105 6.644530 1.509544 8.315015 8.324315 8.119969 0.000000 2.814294 5.002552 6.687703 5.254528 7.678592 7.937079 6.957845 9.315117 2.452758 6.660167 5.377527 7.152796 4.247349 6.266507 7.359500 6.223167 8.788573 1.515147 7.620440 6.597072 9.442113 0.000000 5.014592 3.908527 2.131336 2.745312 2.593168 2.395021 2.941206 4.405348 6.005207 1.103398 2.188106 2.200010 3.493208 3.504698 2.571244 3.017385 3.796844 6.119888 4.045076 4.185905 4.685143 7.505646 0.000000 3.016151 2.733091 3.418742 2.130466 2.659670 4.227485 2.363619 4.948918 4.958984 2.158585 1.105642 2.829132 2.197111 3.327429 4.223450 2.559549 4.010629 4.596065 5.520633 4.033297 4.504684 5.762714 2.464948 0.000000 5.712992 3.442193 2.601048 4.631255 2.127351 4.213107 5.332119 2.462882 6.306801 2.191921 3.507716 1.105462 3.912624 2.176078 3.689366 5.376359 2.601588 6.621433 4.632185 6.573630 4.048920 8.082707 2.585560 3.853005 0.000000 2.431399 2.138419 2.666579 2.666419 4.323152 4.464312 4.759579 5.853495 2.258843 2.835344 2.200072 3.339375 1.109299 2.718144 3.660664 4.067286 5.504003 2.608321 4.162496 4.918033 6.560390 4.120007 3.847375 3.123018 4.118157 0.000000 4.752079 2.061342 3.970653 5.265493 2.729825 6.105509 6.305494 2.776027 5.446666 3.494530 3.882248 2.190592 3.348366 1.099691 5.368559 6.295456 2.943874 5.591588 6.091853 7.598202 4.183107 6.879723 4.349460 4.099820 2.573212 3.693121 0.000000 4.395226 2.132864 2.652342 4.413010 3.442314 4.979500 5.976382 3.982170 4.310268 2.838720 3.340333 2.163488 2.705818 1.109399 4.013810 5.634775 4.127758 4.791452 4.472928 6.710092 5.496691 6.231035 3.860789 4.024416 2.456737 2.515259 1.806670 0.000000 7.277984 6.705445 3.323811 4.858816 6.822002 2.648254 6.256774 7.877408 6.350892 4.604285 5.366487 5.609078 5.868303 6.148079 2.147950 5.421330 7.837671 7.168731 1.099563 5.307573 9.064619 8.506981 4.653456 6.319132 5.431377 5.203422 7.104179 5.530118 0.000000 5.865147 5.573898 2.776360 3.984378 6.432019 3.074208 5.908647 7.660079 4.607008 4.130407 4.500388 5.135000 4.620159 5.281589 2.144354 4.905647 7.560556 5.499440 1.105254 4.889170 8.806310 6.811025 4.553696 5.570241 5.229298 3.773723 6.291158 4.584004 1.795363 0.000000 6.664469 5.611950 2.541850 4.855621 6.004966 3.260071 6.530430 6.740580 5.589766 4.007393 4.908521 4.607084 5.067713 4.862943 2.163448 5.773270 6.891549 6.510551 1.101832 6.058864 8.263499 7.938916 4.397178 5.920473 4.335949 4.318141 5.718527 4.068919 1.808053 1.779342 0.000000 5.781895 6.482095 4.390050 2.809474 6.407331 2.814405 3.027498 8.444839 6.243161 4.416046 4.118534 5.950711 5.209832 6.715844 3.592471 2.128642 7.738969 6.305668 4.422526 1.105838 8.373246 7.299115 4.067167 4.540765 6.438751 5.181447 7.769169 6.741021 4.473951 4.360448 5.460889 0.000000 4.717706 6.111461 4.867836 2.521699 6.738781 4.066083 3.280813 8.905780 5.201196 4.832182 3.981823 6.294766 4.693970 6.707672 4.437176 2.162445 8.139343 5.066810 5.121093 1.101431 8.731011 5.825791 4.821165 4.391062 7.000570 4.670519 7.757691 6.748944 5.413623 4.698457 6.100041 1.786313 0.000000 5.754745 6.931600 5.642934 3.321057 6.849973 4.361305 2.665585 9.079014 6.789597 5.275264 4.575561 6.725786 5.669648 7.447980 5.137599 2.147569 8.179282 6.521850 6.100244 1.099916 8.529177 7.257092 4.904128 4.630880 7.394350 5.903033 8.437325 7.679989 6.247379 5.953022 7.096520 1.794496 1.810725 0.000000 7.774033 5.787275 6.859241 7.491863 3.324747 7.847239 6.871888 2.653378 9.563209 5.650626 6.193735 4.584623 6.715593 5.272244 7.838323 7.666614 2.146906 9.335942 9.081297 9.123156 1.099632 10.469252 5.544170 5.585946 4.646447 7.528149 4.832587 6.228667 9.786253 9.634459 8.943362 9.320685 9.767682 9.518659 0.000000 6.742165 5.195982 6.020026 6.131879 2.545788 6.684179 5.190575 3.264647 8.740329 4.636567 4.986516 3.999873 5.790585 4.939843 6.863892 6.097100 2.161708 8.422558 8.247498 7.536885 1.101779 9.535559 4.359139 4.224921 4.335403 6.687494 4.861800 5.941414 8.909009 8.745161 8.320209 7.798778 8.238420 7.837829 1.809194 0.000000 6.322578 4.623273 6.433236 6.561217 2.787778 7.602168 6.058583 3.076571 8.358250 5.109984 5.223351 4.151155 5.564642 4.537715 7.530290 6.810522 2.146414 7.966604 8.795017 8.313312 1.105231 8.973872 5.208345 4.488065 4.623073 6.504627 4.156103 5.618942 9.608003 9.158461 8.750695 8.694717 8.833315 8.707658 1.794090 1.779097 0.000000 3.695233 5.853644 7.087965 5.659171 8.493635 8.175623 7.460345 10.151860 2.685123 7.236684 6.006442 7.858395 4.961291 7.019421 7.594698 6.595516 9.654587 2.152426 7.686856 6.732876 10.369636 1.102930 8.053331 6.495828 8.736729 4.649315 7.701611 6.856402 8.495798 6.773475 8.054376 7.376075 5.836938 7.392290 11.405192 10.426977 9.958115 0.000000 2.766144 5.264919 7.086426 5.279419 7.727282 8.169183 6.668743 9.502558 3.325359 6.856643 5.439835 7.395597 4.493765 6.634329 7.738234 6.048650 8.848984 2.184232 8.167299 6.436301 9.339830 1.101786 7.607585 5.634040 8.397316 4.604216 7.235074 6.762404 9.025241 7.410883 8.570676 7.265053 5.706781 6.955327 10.387859 9.352517 8.813250 1.806962 0.000000 3.364753 5.187448 7.253388 6.097826 8.022303 8.721061 7.800336 9.459537 2.903095 7.221771 6.013632 7.507022 4.720403 6.441416 8.052917 7.134674 9.013768 2.143997 8.269901 7.615212 9.667620 1.106234 8.139118 6.367955 8.412682 4.601594 6.904958 6.397106 9.209464 7.481626 8.463961 8.297678 6.883249 8.294471 10.649142 9.873142 9.125108 1.784424 1.790264 0.000000 0.2709809 0.1944670 0.1570527 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= 257 257 257 259 259 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12905 LenP2D= 39633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.03D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1504.08337243530 -1503.80376228141 0.279610153890 -1504.44352883682 -0.639766555407 -1504.56969703752 -0.126168200700 -1504.60397806463 -0.034281027113 -1504.61289110325 -0.008913038622 -1504.61311109672 -0.000219993467 -1504.61319335005 -0.000082253329 -1504.61319894684 -0.000005596791 -1504.61329857545 -0.000099628613 -1504.61329850805 0.000000067400 -1504.61329885224 -0.000000344190 -1504.61329896309 -0.000000110850 -1504.61329901299 -0.000000049900 -1504.61329901429 -0.000000001298 -1504.61329901440 -0.000000000107 -1504.61329901440 0.000000000002 -1504.61329901 17 1.500140369955e+03 -7.872618527228e+03 2.701629987563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.31991565e-01 4.83474752e-01 3.48420222e-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 16 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005682024 0.008139494 -0.029786558 -0.000207316 -0.019223551 -0.005040628 -0.012545495 -0.011605032 0.008628765 -0.007568679 0.004950230 0.016258891 -0.005431336 0.014385940 -0.015044259 0.033512243 0.046093752 -0.036310805 0.033206818 -0.013493756 -0.058509819 0.011827862 -0.051141896 0.045503944 0.006987006 0.011385279 0.088110773 0.006576023 -0.007584755 -0.003504689 0.003731788 -0.002263019 -0.003648883 0.008858967 0.001237880 0.002745410 0.003817966 0.001014115 -0.000460831 0.001400695 -0.013946155 0.006523662 -0.024054232 -0.034148054 0.030148419 -0.026116605 0.011852235 0.043892589 -0.007780414 0.038467956 -0.034921185 -0.003439761 -0.007293681 -0.063659700 -0.001628240 0.004895368 0.021664150 -0.000191456 0.022469918 0.001089453 0.005981683 -0.003194426 -0.021721644 -0.029071993 0.005033905 -0.004010945 -0.006000583 -0.005252705 0.000909012 -0.001605890 -0.001690346 0.010275182 -0.006395333 0.002946510 -0.001015681 -0.001434610 0.003629051 -0.006514010 0.006885830 0.004116929 0.006996322 0.004326060 -0.000543437 0.003035844 0.001123253 0.002534624 -0.001104252 -0.000074401 0.002185618 -0.001622959 0.000915264 0.000171015 -0.004129573 0.000371001 -0.002331347 -0.001130264 -0.000272234 -0.003552810 -0.000219266 0.001457670 -0.000342957 -0.001799205 0.001127288 -0.002452285 0.001384810 -0.000517588 -0.001098790 0.004680277 -0.000064249 -0.002658049 0.001221424 0.001606740 -0.000101827 0.002155102 0.003687047 0.000406359 -0.000933476 0.002681233 -0.001997298 -0.000135395 0.088110773 0.018332968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1504.64616550525 -1504.64625638534 -0.000090880084 -1504.64627260298 -0.000016217642 -1504.64626042230 0.000012180682 -1504.64627350355 -0.000013081256 -1504.64627396589 -0.000000462333 -1504.64627404589 -0.000000080001 -1504.64627404755 -0.000000001659 -1504.64627404784 -0.000000000296 -1504.64627404782 0.000000000019 -1504.64627404783 -0.000000000006 -1504.64627405 11 1.498703197623e+03 -7.801566314376e+03 2.666999718940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 V V V V V V -88.105207 -18.822109 -18.818142 -18.812932 -18.785101 -18.784714 -18.776919 -18.773247 -18.766968 -10.047659 -10.042946 -10.036739 -10.024007 -9.991026 -9.986586 -9.984914 -9.980415 -9.961403 -9.921734 -9.918817 -9.914842 -9.907795 -7.706769 -5.729260 -5.724441 -5.717487 -1.026202 -1.020064 -1.012677 -0.983975 -0.962259 -0.948236 -0.942400 -0.937849 -0.764365 -0.750058 -0.715412 -0.702744 -0.691548 -0.683213 -0.664677 -0.620702 -0.596330 -0.574920 -0.535087 -0.513066 -0.501260 -0.496680 -0.470121 -0.458058 -0.451349 -0.450700 -0.443624 -0.433274 -0.431809 -0.428625 -0.419252 -0.415175 -0.414723 -0.407877 -0.406377 -0.401902 -0.397319 -0.388797 -0.379060 -0.373885 -0.371002 -0.363489 -0.358767 -0.353896 -0.345952 -0.339941 -0.337797 -0.335375 -0.326745 -0.318265 -0.314896 -0.308643 -0.288614 -0.285509 -0.267031 -0.260918 -0.244487 -0.240145 -0.236397 -0.233414 -0.231808 -0.224158 -0.075533 -0.062471 -0.057496 -0.049187 -0.017660 0.007435 0.013451 0.035383 0.058290 0.081525 0.085406 0.092159 0.098164 0.100709 0.109496 0.112452 0.117150 0.122208 0.127114 0.130220 0.132420 0.134769 0.138006 0.144269 0.147535 0.155667 0.157238 0.161229 0.161852 0.165393 0.166463 0.171303 0.172731 0.178214 0.183232 0.186923 0.200569 0.206346 0.213053 0.224580 0.227334 0.234585 0.240801 0.243364 0.245573 0.254164 0.256637 0.259610 0.263942 0.266216 0.268664 0.277469 0.290113 0.297458 0.303935 0.323181 0.328696 0.331674 0.347882 0.353955 0.359232 0.366009 0.375586 0.380159 0.387442 0.401281 0.410679 0.415280 0.431461 0.445637 0.448501 0.476869 0.479895 0.485914 0.490618 0.495151 0.499933 0.512038 0.534406 0.541861 0.547506 0.556279 0.570853 0.582085 0.591877 0.605723 0.627253 0.635209 0.640819 0.649407 0.657242 0.665956 0.695619 0.698583 0.721296 0.733662 0.745826 0.764936 0.788586 0.805906 0.827445 0.833087 0.833551 0.844205 0.851578 0.860228 0.868173 0.880149 0.884507 0.890558 0.899177 0.915274 0.925155 0.962655 0.969062 0.977558 1.003762 1.024812 1.037169 1.040445 1.049932 1.058976 1.068303 1.070541 1.081506 1.085876 1.091024 1.097926 1.122843 1.127653 1.138476 1.162515 1.171722 1.182170 1.217811 1.227594 1.262416 1.284097 1.301242 1.315041 1.355864 1.420425 1.603354 1.629189 1.635064 1.666938 1.701858 1.731874 1.797964 1.846374 5.123080 5.137767 5.243515 7.428318 22.352199 22.358756 22.361101 22.371528 22.415703 22.535187 22.571899 22.592316 22.598783 22.601095 22.611219 22.621852 22.652519 41.489315 41.491381 41.494520 41.510293 41.511989 41.531648 41.541020 41.544442 191.678146 121.095851 29.115616 29.115488 29.115373 29.117000 29.117226 29.116822 29.117095 29.116892 15.958406 15.958076 15.957998 15.957675 15.957652 15.957069 15.957695 15.957295 15.957337 15.955037 15.954701 15.954714 15.954633 18.391909 17.452675 17.460423 17.470644 2.418916 2.482240 2.513707 2.670241 2.460041 2.770410 2.809898 2.830658 1.778025 1.840817 1.689936 1.548990 1.551106 1.558095 1.766213 1.692059 1.844027 1.684786 1.887118 1.791061 1.557761 1.561559 1.555378 1.492521 1.686055 1.604023 1.643722 1.622523 1.705119 1.583324 1.655820 1.362740 1.127191 1.771423 1.482202 1.669127 1.788478 1.526433 1.481277 1.584710 1.361121 1.290285 1.539856 1.556382 1.626062 1.605336 1.658815 1.647020 2.234360 2.101685 2.057520 2.088173 2.257101 2.388173 2.355309 2.280522 2.435386 2.430504 2.356061 2.192016 2.254361 2.344519 2.104584 2.228392 2.265887 2.264832 2.049519 2.560987 2.567969 2.359238 2.285783 1.718609 1.784756 1.400818 1.324679 1.362445 1.460866 1.727828 1.396036 1.585367 1.557336 1.167456 1.257285 1.241818 1.595911 1.480899 1.452783 1.523597 1.456761 1.417431 1.185747 1.254924 1.590040 1.487156 1.330649 1.720856 1.812518 1.519214 2.001575 1.946588 1.910671 1.808652 1.513281 1.444702 1.285016 1.410120 1.386260 1.406244 1.404685 1.455486 1.450483 1.547750 1.597675 1.584280 1.602577 1.942896 1.857252 1.869149 1.923436 1.898314 2.499753 2.283145 1.921787 2.145628 2.412628 2.306018 2.305996 2.097132 1.992912 2.007247 1.852806 1.922571 2.230378 2.898670 3.082974 2.607176 2.718507 2.703484 2.800261 2.124929 2.360480 2.568214 1.970778 2.195445 2.142822 2.370735 2.474740 2.287645 2.615149 2.489771 2.436734 2.554126 2.453036 2.325235 2.761760 2.687145 2.645166 2.632865 2.570075 2.479686 2.500864 2.679158 2.762055 2.863448 2.728252 2.850582 2.809942 2.827813 2.913103 3.022393 2.856979 2.968320 2.859968 2.870488 2.901431 2.898237 2.856064 2.881861 2.903933 2.843819 2.914522 2.817200 2.562266 2.709406 2.714338 2.716224 2.721472 2.739724 2.731051 2.692242 2.947566 2.908897 2.807658 2.811234 2.773028 2.675100 2.923300 2.831107 2.930759 2.958084 3.099417 3.145054 3.284944 3.493078 5.089475 5.047416 5.161639 5.208496 5.163563 4.890839 5.418962 5.185050 13.874505 13.847199 13.881226 29.752734 57.404942 57.406520 57.406310 57.405822 57.415191 57.412362 57.390641 57.386128 57.387890 57.387206 57.387373 57.379810 57.392818 105.846944 105.849152 105.846969 105.844774 105.846198 105.845614 105.844174 105.842313 495.244346 1.498703197623D+03 PT13010.600S 2018-02-16T16:25:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.228496 -0.177393 -0.272815 -0.266614 -0.268254 -0.216896 -0.199113 -0.211204 -0.140434 -0.179639 0.020680 -0.061479 -0.478923 -0.374545 0.337285 0.316179 0.307835 -0.000297 -0.783284 -0.795398 -0.783265 -0.743676 0.317614 0.307569 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6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74110 1.22726 0.97876 1.00691 1.08976 0.84990 1.79080 1.80699 1.79668 0.21193 0.20961 0.21111 0.60309 0.80707 0.67645 0.35466 0.86393 0.56634 1.13245 0.85927 0.95237 0.90639 1.15323 0.99891 1.24428 0.33956 0.20996 0.38987 1.13240 0.85928 0.94747 0.91156 1.24360 1.11473 1.05754 0.44658 0.29028 0.27645 1.13242 0.85925 0.94903 0.91827 1.22635 0.98313 1.20459 0.42878 0.19471 0.37419 1.13242 0.85925 0.95069 0.91008 1.20151 1.12234 1.08854 0.39999 0.30229 0.30256 1.13253 0.85915 0.97491 0.86494 1.02780 1.14251 1.20810 0.33341 0.35460 0.34861 1.13254 0.85915 0.97690 0.85882 1.03507 1.28611 1.05574 0.33537 0.40770 0.28580 1.13254 0.85916 0.97672 0.85932 1.07343 1.13917 1.16305 0.38648 0.35366 0.30079 1.13256 0.85913 0.98001 0.86178 1.27240 1.02319 1.06906 0.40444 0.36683 0.21164 1.17443 0.81386 0.74338 0.60880 0.95146 0.89957 0.69973 0.19099 0.08928 -0.00256 1.17440 0.81398 0.74193 0.56126 0.88662 0.69806 0.97870 -0.02714 -0.03335 0.16380 1.17444 0.81396 0.74606 0.58090 0.93191 0.88188 0.73812 0.10553 0.04208 0.04388 1.17444 0.81395 0.71965 0.83389 0.84604 0.73857 0.95637 0.07688 0.08228 0.22061 1.17438 0.81409 0.74490 0.63544 0.76818 0.94479 0.88636 0.05671 0.18436 0.15553 1.17472 0.81402 0.81725 0.21896 0.74539 0.76647 0.90162 0.12345 0.08349 0.01871 1.17471 0.81398 0.81640 0.22111 0.74232 0.89214 0.77967 0.11754 0.03152 0.09037 1.17471 0.81401 0.81624 0.22048 0.72718 0.76761 0.92390 0.13406 0.08824 0.02006 1.17477 0.81398 0.80015 0.44690 0.89139 0.68514 0.84881 0.07503 0.18966 0.04618 1.17416 0.81433 0.72688 0.71951 0.94020 0.95190 0.85750 0.21625 0.21529 0.14259 1.17416 0.81433 0.72676 0.72395 0.94623 0.85766 0.94756 0.21267 0.14840 0.22127 1.17416 0.81433 0.72668 0.72079 0.93975 0.95391 0.85621 0.21334 0.21555 0.14313 1.17419 0.81433 0.72896 0.70798 0.85948 0.93758 0.94167 0.11823 0.21761 0.21387 0.50635 0.16889 0.50222 0.19199 0.50655 0.22682 0.50022 0.20014 0.51191 0.22711 0.50909 0.26532 0.50483 0.24803 0.50060 0.23819 0.50373 0.24625 0.49890 0.22770 0.50460 0.24933 0.50501 0.25012 0.50468 0.24835 0.50320 0.24106 0.50111 0.24310 0.50257 0.24318 0.50638 0.24896 0.49953 0.24087 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 S O O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.207650 -0.186285 -0.279907 -0.270711 -0.269678 -0.246547 -0.233197 -0.244325 -0.181041 -0.168934 0.041748 -0.058756 -0.462693 -0.364753 0.335924 0.320232 0.313522 0.027995 -0.758608 -0.772985 -0.757845 -0.713903 0.324758 0.305786 0.266632 0.299645 0.260984 0.225590 0.247141 0.261213 0.250016 0.273394 0.246067 0.244863 0.246964 0.255747 0.255794 0.254255 0.244652 0.259595 0.00000 -7.72948797e-01 4.81032726e-01 3.85341853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9646 1.2227 0.9794 2.5128 -127.6144 -136.8914 -130.1035 -7.1668 3.7624 9.0730 3.9221 -5.3550 1.4329 -7.1668 3.7624 9.0730 -54.0862 95.5307 56.3792 -14.8232 18.0284 -31.2163 57.9669 -13.3786 -12.9169 32.0853 -3797.1596 -3654.8479 -1800.2200 368.5919 90.2038 533.4761 -262.7885 100.1723 -165.3883 -1465.9022 -1080.7474 -817.2831 -55.5484 -66.2069 75.8251 0 -1504.646274 5.483E-9 8.953E-6 2.9159568,-3.9813183,1.0653615,-5.3283446,2.797247,6.745563 C01 [X(C13H18O8S1)] -0.7729488 0.4810327 0.3853419 @ 0.000018615 -0.000008315 0.000008005 0.000012925 -0.000018189 0.000006766 0.000000294 0.000006257 0.000009080 -0.000003853 -0.000020086 0.000010809 -0.000009476 0.000011089 0.000002796 0.000003671 0.000000916 -0.000001597 -0.000008859 0.000002935 0.000016047 0.000007408 0.000010119 -0.000003780 0.000008330 0.000009426 -0.000002114 -0.000007944 -0.000001725 -0.000019039 -0.000003944 0.000007434 0.000006040 0.000004843 -0.000005319 0.000000287 -0.000024119 0.000020421 -0.000007133 -0.000020653 0.000001732 -0.000007960 -0.000003318 -0.000005036 -0.000002553 0.000017352 0.000011591 -0.000035122 -0.000004131 -0.000021541 0.000002870 -0.000002664 0.000010088 0.000009591 0.000014441 0.000009138 -0.000001687 -0.000002809 -0.000001562 -0.000001782 -0.000027658 -0.000013127 -0.000002323 -0.000013806 -0.000009444 0.000015888 -0.000000718 0.000003071 -0.000000506 0.000002508 -0.000003888 -0.000002003 0.000001121 -0.000000716 -0.000000292 0.000003198 -0.000005722 0.000005285 -0.000000032 0.000000062 0.000005810 0.000005378 0.000004235 0.000003755 0.000001037 0.000003798 -0.000003828 -0.000000122 -0.000002000 -0.000000592 0.000001274 0.000002036 -0.000002026 0.000003528 -0.000003584 -0.000003983 0.000001873 -0.000000330 -0.000002644 -0.000000735 -0.000000181 -0.000004037 0.000002995 -0.000001564 -0.000001501 0.000010319 -0.000001928 0.000004040 0.000002927 0.000002444 0.000004380 0.000005310 -0.000002335 0.000004979 0.000000456 0.000007425 -0.000001525 0.000005038 0.000002374 -0.000008398 316.1992999999998 AuxInfo=1/0/N:21,19,20,22,14,17,15,16,18,12,10,11,13,8,6,7,9,2,5,3,4,1/CRV:6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1/rA:40SOOOOO1O1O1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s2s11;s2s12;s3s6;s4s7;s5s8;s1s9;s15;s16;s17;s18;s10;s11;s12;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000259715 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H18O8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1992999999998 0 1 AuxInfo=1/0/N:21,19,20,22,14,17,15,16,18,12,10,11,13,8,6,7,9,2,5,3,4,1/CRV:6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1/rA:40SOOOOO1O1O1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s2s11;s2s12;s3s6;s4s7;s5s8;s1s9;s15;s16;s17;s18;s10;s11;s12;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19815.inp" -scrdir="/scratch/" chk=000259715-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 000259715 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 32 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000330 0.000071 0.096474 0.027327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.522103e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2131.2170915522 264 612 264 88 88 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 40 40 40 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 0 316.1992999999998 AuxInfo=1/0/N:21,19,20,22,14,17,15,16,18,12,10,11,13,8,6,7,9,2,5,3,4,1/CRV:6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1/rA:40SOOOOO1O1O1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s2s11;s2s12;s3s6;s4s7;s5s8;s1s9;s15;s16;s17;s18;s10;s11;s12;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.695090 0.000000 4.716352 3.522831 0.000000 3.177019 3.731984 2.845034 0.000000 4.969863 2.992377 3.675094 4.318484 0.000000 6.027056 5.500729 2.340810 3.073650 4.931625 0.000000 4.606209 5.031367 4.366174 2.336124 4.355584 3.791072 0.000000 6.812437 4.315295 4.988069 6.447102 2.331680 6.465208 6.629131 0.000000 2.761257 3.827895 4.680458 4.133282 6.479327 6.176551 6.315699 7.924036 0.000000 4.226475 2.919325 1.489399 2.459625 2.391725 2.796199 3.386767 4.179973 5.056138 0.000000 2.830366 2.451930 2.477508 1.476183 2.969918 3.545768 2.747677 5.084519 4.179175 1.547731 0.000000 4.673177 2.494220 2.399501 3.823748 1.489171 4.127850 4.574473 2.750999 5.562254 1.538254 2.543785 0.000000 1.874344 1.470244 2.963751 2.437391 3.585861 4.634763 4.142837 5.337716 2.960403 2.533999 1.536946 2.935921 0.000000 4.066784 1.476860 2.950820 4.231947 2.498529 5.114078 5.457618 3.268893 4.676140 2.537034 2.913193 1.537624 2.434841 0.000000 5.596002 4.847075 1.410821 3.080732 4.759137 1.248001 4.427757 6.106063 5.359367 2.478589 3.321928 3.644912 4.049999 4.359476 0.000000 4.154076 4.854672 3.829518 1.414594 4.788182 3.233852 1.247879 7.027585 5.427675 3.224900 2.451187 4.623974 3.691569 5.322717 3.744238 0.000000 6.132026 3.910744 4.793591 5.724501 1.407398 6.077920 5.627971 1.250384 7.608347 3.676298 4.361816 2.459008 4.804560 3.203096 5.882268 6.158322 0.000000 1.872884 3.718971 5.192264 4.043232 6.383944 6.577611 5.962305 8.003240 1.247920 5.225736 4.052755 5.727972 2.847744 4.879412 5.929430 5.195006 7.528277 0.000000 6.333410 5.658992 2.389942 4.166192 6.015032 2.470578 5.802713 7.094013 5.403363 3.782947 4.510924 4.725227 4.864543 5.122633 1.509989 4.958242 7.055781 6.231167 0.000000 5.065982 6.107934 4.644404 2.395301 6.231249 3.518195 2.471641 8.411959 5.860991 4.426665 3.761467 5.919169 4.796748 6.569068 4.151162 1.506944 7.600190 5.719611 5.075808 0.000000 6.716684 4.852291 6.036120 6.453942 2.394195 7.049276 5.873384 2.474659 8.583409 4.744020 5.154198 3.777356 5.700723 4.482018 7.040104 6.644530 1.509543 8.315015 8.324315 8.119969 0.000000 2.814295 5.002552 6.687704 5.254528 7.678592 7.937079 6.957845 9.315118 2.452759 6.660167 5.377527 7.152796 4.247350 6.266508 7.359500 6.223167 8.788573 1.515147 7.620440 6.597072 9.442113 0.000000 5.014592 3.908527 2.131336 2.745312 2.593168 2.395021 2.941207 4.405348 6.005208 1.103398 2.188106 2.200010 3.493208 3.504698 2.571244 3.017385 3.796844 6.119888 4.045077 4.185905 4.685143 7.505647 0.000000 3.016150 2.733091 3.418742 2.130466 2.659671 4.227485 2.363619 4.948919 4.958984 2.158585 1.105643 2.829133 2.197111 3.327430 4.223450 2.559549 4.010629 4.596065 5.520634 4.033297 4.504684 5.762714 2.464948 0.000000 5.712992 3.442193 2.601048 4.631255 2.127351 4.213107 5.332119 2.462882 6.306801 2.191922 3.507716 1.105461 3.912624 2.176078 3.689366 5.376358 2.601588 6.621433 4.632185 6.573630 4.048920 8.082707 2.585560 3.853005 0.000000 2.431399 2.138419 2.666580 2.666419 4.323152 4.464312 4.759580 5.853496 2.258842 2.835345 2.200073 3.339376 1.109299 2.718145 3.660664 4.067286 5.504004 2.608320 4.162496 4.918033 6.560390 4.120007 3.847375 3.123019 4.118157 0.000000 4.752078 2.061341 3.970653 5.265493 2.729825 6.105508 6.305494 2.776029 5.446665 3.494530 3.882247 2.190592 3.348366 1.099691 5.368559 6.295456 2.943874 5.591587 6.091853 7.598202 4.183107 6.879723 4.349460 4.099821 2.573212 3.693121 0.000000 4.395226 2.132864 2.652342 4.413009 3.442314 4.979499 5.976382 3.982170 4.310268 2.838720 3.340333 2.163488 2.705818 1.109399 4.013809 5.634775 4.127758 4.791452 4.472927 6.710092 5.496691 6.231036 3.860789 4.024417 2.456737 2.515260 1.806670 0.000000 7.277984 6.705445 3.323811 4.858816 6.822002 2.648254 6.256774 7.877409 6.350891 4.604285 5.366487 5.609078 5.868302 6.148079 2.147951 5.421330 7.837671 7.168730 1.099563 5.307572 9.064619 8.506981 4.653457 6.319133 5.431378 5.203422 7.104178 5.530118 0.000000 5.865148 5.573899 2.776361 3.984378 6.432019 3.074209 5.908647 7.660080 4.607008 4.130408 4.500388 5.135000 4.620159 5.281590 2.144354 4.905647 7.560557 5.499440 1.105255 4.889170 8.806310 6.811025 4.553696 5.570242 5.229298 3.773723 6.291158 4.584005 1.795363 0.000000 6.664470 5.611950 2.541850 4.855620 6.004965 3.260071 6.530430 6.740580 5.589766 4.007393 4.908521 4.607083 5.067713 4.862943 2.163448 5.773269 6.891549 6.510551 1.101831 6.058864 8.263498 7.938916 4.397178 5.920474 4.335949 4.318141 5.718526 4.068919 1.808053 1.779342 0.000000 5.781896 6.482096 4.390050 2.809474 6.407331 2.814405 3.027498 8.444839 6.243161 4.416046 4.118534 5.950711 5.209832 6.715845 3.592471 2.128642 7.738969 6.305668 4.422527 1.105838 8.373245 7.299116 4.067167 4.540765 6.438751 5.181447 7.769169 6.741021 4.473951 4.360448 5.460888 0.000000 4.717706 6.111461 4.867836 2.521699 6.738781 4.066084 3.280814 8.905781 5.201196 4.832182 3.981824 6.294767 4.693970 6.707673 4.437177 2.162446 8.139344 5.066810 5.121094 1.101431 8.731011 5.825791 4.821166 4.391062 7.000571 4.670519 7.757691 6.748944 5.413624 4.698457 6.100042 1.786314 0.000000 5.754745 6.931600 5.642934 3.321056 6.849973 4.361305 2.665585 9.079014 6.789597 5.275263 4.575561 6.725786 5.669647 7.447980 5.137598 2.147569 8.179282 6.521849 6.100244 1.099916 8.529177 7.257091 4.904128 4.630880 7.394349 5.903033 8.437324 7.679989 6.247378 5.953022 7.096519 1.794495 1.810724 0.000000 7.774033 5.787275 6.859241 7.491863 3.324747 7.847239 6.871888 2.653378 9.563209 5.650627 6.193736 4.584623 6.715593 5.272244 7.838323 7.666614 2.146906 9.335942 9.081297 9.123156 1.099632 10.469253 5.544170 5.585947 4.646447 7.528149 4.832588 6.228667 9.786253 9.634459 8.943361 9.320685 9.767683 9.518659 0.000000 6.742165 5.195982 6.020025 6.131879 2.545788 6.684179 5.190575 3.264646 8.740330 4.636567 4.986516 3.999873 5.790585 4.939842 6.863892 6.097100 2.161708 8.422558 8.247498 7.536885 1.101778 9.535559 4.359139 4.224921 4.335403 6.687494 4.861800 5.941414 8.909009 8.745161 8.320208 7.798778 8.238420 7.837829 1.809194 0.000000 6.322578 4.623273 6.433236 6.561218 2.787778 7.602167 6.058582 3.076571 8.358250 5.109985 5.223351 4.151155 5.564642 4.537715 7.530290 6.810521 2.146413 7.966603 8.795018 8.313312 1.105231 8.973872 5.208345 4.488065 4.623073 6.504627 4.156104 5.618942 9.608003 9.158462 8.750695 8.694717 8.833315 8.707658 1.794090 1.779096 0.000000 3.695233 5.853644 7.087966 5.659172 8.493636 8.175624 7.460345 10.151861 2.685124 7.236684 6.006442 7.858395 4.961291 7.019422 7.594699 6.595516 9.654587 2.152426 7.686857 6.732876 10.369636 1.102930 8.053332 6.495828 8.736730 4.649315 7.701611 6.856403 8.495798 6.773475 8.054377 7.376075 5.836938 7.392290 11.405192 10.426977 9.958115 0.000000 2.766144 5.264919 7.086426 5.279418 7.727282 8.169183 6.668743 9.502558 3.325359 6.856642 5.439835 7.395598 4.493765 6.634329 7.738233 6.048650 8.848984 2.184232 8.167299 6.436300 9.339830 1.101786 7.607585 5.634040 8.397316 4.604215 7.235073 6.762404 9.025240 7.410883 8.570675 7.265053 5.706781 6.955327 10.387860 9.352516 8.813249 1.806962 0.000000 3.364753 5.187449 7.253389 6.097827 8.022303 8.721061 7.800337 9.459537 2.903096 7.221771 6.013633 7.507023 4.720404 6.441417 8.052917 7.134674 9.013768 2.143998 8.269902 7.615212 9.667621 1.106235 8.139119 6.367956 8.412682 4.601594 6.904958 6.397107 9.209464 7.481626 8.463961 8.297679 6.883250 8.294471 10.649143 9.873142 9.125108 1.784424 1.790264 0.000000 C13H18O8S 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 0 316.1992999999998 AuxInfo=1/0/N:21,19,20,22,14,17,15,16,18,12,10,11,13,8,6,7,9,2,5,3,4,1/CRV:6.3,7.3,8.3,9.3,14.1,15.1,16.1,17.1/rA:40SOOOOO1O1O1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s2s11;s2s12;s3s6;s4s7;s5s8;s1s9;s15;s16;s17;s18;s10;s11;s12;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2709809 0.1944670 0.1570527 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= 14878 NPrTT= 75206 LenC2= 12905 LenP2D= 39633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.03D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1504.09692671222 -1503.56804107343 0.528885638797 -1504.41989310734 -0.851852033913 -1504.61297251386 -0.193079406527 -1504.62751436786 -0.014541853994 -1504.64387433599 -0.016359968132 -1504.64616287921 -0.002288543222 -1504.64628783185 -0.000124952640 -1504.64629974648 -0.000011914632 -1504.64631082094 -0.000011074452 -1504.64629937175 0.000011449191 -1504.64631346325 -0.000014091505 -1504.64631342271 0.000000040543 -1504.64631352357 -0.000000100861 -1504.64631353126 -0.000000007688 -1504.64631353241 -0.000000001158 -1504.64631353241 0.000000000003 -1504.64631353237 0.000000000041 -1504.64631353 18 1.498702951859e+03 -7.801566084887e+03 2.666999727943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652516 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= 760000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 2.57D+02 4.27D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 2.46D+02 3.22D+00. 120 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 7.80D-01 5.49D-02. 120 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.29D-04 1.11D-03. 92 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 3.29D-08 9.69D-06. 8 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.68D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 7.97D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 583 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.703 3.928 170.497 -8.258 -1.343 172.595 324.962 10.679 268.277 -31.989 -1.010 354.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5489.900S 2018-02-20T18:32:13.000+01:00 -88.10519 -18.82211 -18.81815 -18.81294 -18.78510 -18.78472 -18.77693 -18.77324 -18.76698 -10.04766 -10.04294 -10.03674 -10.02401 -9.99102 -9.98659 -9.98491 -9.98042 -9.96139 -9.92174 -9.91881 -9.91484 -9.90780 -7.70676 -5.72925 -5.72443 -5.71748 -1.02621 -1.02006 -1.01268 -0.98398 -0.96226 -0.94824 -0.94240 -0.93785 -0.76437 -0.75005 -0.71541 -0.70274 -0.69155 -0.68321 -0.66468 -0.62070 -0.59633 -0.57492 -0.53509 -0.51307 -0.50126 -0.49668 -0.47012 -0.45806 -0.45135 -0.45070 -0.44362 -0.43327 -0.43181 -0.42863 -0.41925 -0.41517 -0.41472 -0.40788 -0.40638 -0.40190 -0.39732 -0.38880 -0.37906 -0.37389 -0.37100 -0.36349 -0.35877 -0.35390 -0.34595 -0.33994 -0.33780 -0.33538 -0.32674 -0.31826 -0.31489 -0.30864 -0.28861 -0.28551 -0.26703 -0.26092 -0.24449 -0.24014 -0.23640 -0.23341 -0.23181 -0.22416 -0.07553 -0.06247 -0.05749 -0.04919 -0.01768 0.00744 0.01344 0.03538 0.05830 0.08152 0.08541 0.09216 0.09816 0.10071 0.10950 0.11246 0.11715 0.12220 0.12711 0.13021 0.13241 0.13476 0.13801 0.14427 0.14753 0.15567 0.15724 0.16122 0.16185 0.16540 0.16646 0.17131 0.17274 0.17822 0.18324 0.18693 0.20057 0.20634 0.21305 0.22458 0.22734 0.23457 0.24079 0.24337 0.24558 0.25416 0.25662 0.25961 0.26394 0.26620 0.26867 0.27749 0.29014 0.29746 0.30393 0.32321 0.32872 0.33168 0.34789 0.35398 0.35925 0.36601 0.37557 0.38015 0.38743 0.40130 0.41068 0.41528 0.43147 0.44562 0.44851 0.47686 0.47990 0.48590 0.49061 0.49514 0.49993 0.51205 0.53440 0.54182 0.54749 0.55627 0.57086 0.58209 0.59190 0.60570 0.62725 0.63520 0.64083 0.64940 0.65723 0.66593 0.69563 0.69858 0.72132 0.73369 0.74583 0.76495 0.78860 0.80593 0.82745 0.83309 0.83355 0.84421 0.85159 0.86023 0.86818 0.88015 0.88451 0.89056 0.89917 0.91528 0.92515 0.96266 0.96908 0.97756 1.00377 1.02480 1.03717 1.04043 1.04993 1.05897 1.06829 1.07053 1.08151 1.08588 1.09102 1.09793 1.12284 1.12764 1.13846 1.16251 1.17174 1.18216 1.21780 1.22759 1.26240 1.28409 1.30123 1.31505 1.35589 1.42043 1.60335 1.62919 1.63507 1.66693 1.70186 1.73189 1.79798 1.84639 5.12309 5.13782 5.24355 7.42834 22.35219 22.35876 22.36110 22.37152 22.41570 22.53519 22.57191 22.59231 22.59878 22.60110 22.61121 22.62185 22.65252 41.48931 41.49138 41.49452 41.51029 41.51199 41.53164 41.54102 41.54443 191.67816 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 S O O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.207724 -0.186214 -0.279891 -0.270787 -0.269682 -0.246544 -0.233207 -0.244343 -0.181010 -0.169162 0.042222 -0.058516 -0.463268 -0.364613 0.335905 0.320255 0.313568 0.027988 -0.758631 -0.772896 -0.757893 -0.713946 0.324702 0.305727 0.266538 0.299757 0.260959 0.225544 0.247138 0.261214 0.250018 0.273375 0.246043 0.244849 0.246983 0.255757 0.255802 0.254264 0.244660 0.259612 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 S O O O O O O O O C C C C C C C C C C C C C 0.207724 -0.186214 -0.279891 -0.270787 -0.269682 -0.246544 -0.233207 -0.244343 -0.181010 0.155540 0.347949 0.208021 -0.163511 0.121890 0.335905 0.320255 0.313568 0.027988 -0.000262 -0.008629 0.000649 0.044590 0.00000 9.56540753e-01 2.04057134e-02 -2.49024781e-01 2.10703185e+02 3.92777537e+00 1.70497219e+02 -8.25821720e+00 -1.34323537e+00 1.72594579e+02 -0.0022 -0.0021 -0.0007 2.7375 6.7939 9.7934 16.0438 28.5211 34.1078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4870 28.4604 34.0598 41.3053 48.1286 53.1860 59.4734 63.2580 67.3874 69.7429 71.2925 79.8307 93.1165 104.9095 115.1263 127.1955 166.1229 188.5236 197.8898 210.3794 232.3324 250.6905 262.5457 279.5839 324.5940 356.8841 377.0654 392.4970 412.6912 451.1708 472.2272 489.4904 503.6570 509.0170 549.4950 559.6266 562.1731 577.8692 596.6722 611.7263 626.1574 641.1712 710.8995 779.1812 817.9011 825.1483 871.9695 873.0246 884.4978 925.5521 948.2306 962.7676 975.9858 991.6182 993.4924 998.0415 1009.6710 1011.7222 1020.3222 1042.6516 1043.4993 1045.5237 1054.1565 1098.3203 1111.1661 1157.1490 1180.4088 1190.6645 1201.6093 1211.4396 1244.4725 1264.9768 1289.7512 1295.3130 1312.5340 1329.2560 1343.0716 1354.8220 1364.9831 1377.1942 1382.7640 1385.2355 1385.8224 1445.6771 1450.9896 1452.3173 1452.5084 1453.1910 1453.9988 1454.1565 1455.0022 1456.8772 1646.8780 1654.0695 1663.5627 1666.1825 2985.6295 2992.9437 2995.0182 3004.2344 3007.3441 3007.6882 3045.1308 3050.5097 3067.7479 3089.0374 3099.1237 3099.2650 3099.4297 3115.5113 3120.0096 3141.7260 3143.9042 3143.9696 6.7713 5.7931 6.3019 6.4551 5.8836 1.7550 1.8567 1.6332 1.4647 1.8242 1.8881 3.0124 5.0806 5.1156 1.0807 5.3082 7.5519 7.3512 7.5323 8.3168 4.8328 5.2363 3.9235 8.2389 3.9140 3.6140 3.6783 4.9905 3.7032 7.8958 4.0628 5.3451 3.6516 4.0656 3.3438 3.2740 3.2476 4.1836 5.1226 5.5159 5.0886 4.5901 5.7621 5.1679 5.8038 4.5351 5.1070 3.9986 5.1374 4.7368 3.6297 2.6673 3.1070 2.6816 1.9984 1.9877 3.5802 1.6084 4.3066 1.6627 1.6619 1.6564 2.3188 2.1715 2.3628 2.4566 2.9760 3.3415 2.0656 1.5647 1.3126 1.2187 1.4053 1.3030 1.3261 1.4739 1.4394 1.3553 1.3547 1.1949 1.2516 1.2393 1.2473 1.0548 1.0768 1.0563 1.0547 1.0547 1.0539 1.0555 1.0614 1.0544 9.9702 9.7294 9.8840 10.0266 1.0673 1.0846 1.0365 1.0381 1.0380 1.0380 1.0848 1.0843 1.0867 1.0959 1.0952 1.0944 1.0950 1.0975 1.1021 1.1022 1.1018 1.1020 0.0010 0.0028 0.0043 0.0065 0.0080 0.0029 0.0039 0.0039 0.0039 0.0052 0.0057 0.0113 0.0260 0.0332 0.0084 0.0506 0.1228 0.1539 0.1738 0.2169 0.1537 0.1939 0.1593 0.3794 0.2430 0.2712 0.3081 0.4530 0.3716 0.9470 0.5338 0.7546 0.5458 0.6206 0.5949 0.6041 0.6047 0.8231 1.0745 1.2161 1.1755 1.1118 1.7157 1.8486 2.2875 1.8193 2.2878 1.7956 2.3680 2.3908 1.9229 1.4567 1.7437 1.5536 1.1622 1.1665 2.1504 0.9700 2.6415 1.0650 1.0662 1.0668 1.5182 1.5434 1.7188 1.9380 2.4431 2.7910 1.7572 1.3530 1.1977 1.1490 1.3773 1.2881 1.3460 1.5344 1.5298 1.4658 1.4871 1.3353 1.4100 1.4012 1.4114 1.2988 1.3358 1.3127 1.3110 1.3123 1.3127 1.3151 1.3239 1.3186 15.9323 15.6835 16.1161 16.4002 5.6053 5.7240 5.4781 5.5203 5.5312 5.5326 5.9265 5.9449 6.0257 6.1610 6.1974 6.1937 6.1975 6.2762 6.3211 6.4099 6.4167 6.4177 0.0853 0.3509 0.2990 0.4093 0.4340 1.8971 3.6399 3.3092 0.1542 2.9276 1.8820 7.1605 1.3854 4.3995 0.4677 1.2605 3.0857 8.9189 2.0523 5.8358 2.0475 3.1623 8.5110 3.1939 2.2231 1.2998 12.0447 10.3902 4.9509 8.9589 10.1388 23.1339 2.2539 10.2287 4.1995 1.9008 2.6762 99.6020 4.9587 17.1831 19.4369 13.2188 11.9390 19.5067 20.9341 12.1979 25.1115 61.1301 53.4581 54.5156 48.7121 79.5564 6.7359 44.9723 32.2054 90.2288 241.1847 15.3201 72.7358 12.1848 10.4083 14.1520 51.3527 26.7205 165.5728 37.5162 163.2170 659.0388 111.8144 86.3601 7.6974 17.7135 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