Gaussian 09 GINC-KIMIK2021 CBGUSER 000234473 EM64L-G09RevD.01 18-Dec-2017 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 270.1970999999998 0 1 AuxInfo=1/0/N:19,18,17,16,13,15,11,14,9,8,10,12,7,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,12.3,13.2/rA:34SOOOOON2CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s5s9;s1s7s10;s6s11;s1;s7s14;s14;s15;s16;s17s18;s8;s9;s10;s11;s13;s13;s2;s3;s4;s5;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28789.inp" -scrdir="/scratch/" chk=000234473.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 000234473 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 32 16 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 1 31.9720718 15.9949146 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 1.0078250 0 0 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 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 12 14 8 26 9 27 10 28 11 29 13 32 12 15 9 10 20 11 21 12 22 13 23 24 25 15 16 17 18 30 19 31 19 33 34 1.7872 1.7477 1.4333 0.9936 1.4385 0.9912 1.4206 1.0175 1.4254 0.9915 1.44 0.9849 1.3041 1.4236 1.5458 1.5513 1.1139 1.5433 1.1162 1.499 1.1227 1.5416 1.1215 1.1047 1.1071 1.4223 1.392 1.4044 1.3951 1.0888 1.3921 1.0891 1.4092 1.0899 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 9 10 11 13 12 2 2 2 9 9 10 3 3 3 8 8 11 4 4 4 8 8 12 5 5 5 9 9 13 1 1 7 6 6 6 11 11 24 1 1 15 7 7 14 14 14 18 15 15 19 16 16 19 17 17 18 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 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 14 26 27 28 29 32 15 9 10 20 10 20 20 8 11 21 11 21 21 8 12 22 12 22 22 9 13 23 13 23 23 7 10 10 11 24 25 24 25 25 15 16 16 14 17 17 18 30 30 19 31 31 19 33 33 18 34 34 89.4429 110.7811 109.1864 111.162 110.1369 109.9283 111.2139 101.2948 109.6319 109.2149 113.4992 111.4636 111.2343 107.8099 104.0468 108.1285 115.2944 110.4597 110.6503 111.9031 107.093 103.8607 112.3781 110.9797 110.2335 108.7217 108.8857 103.6992 113.5371 110.3973 111.0985 115.2137 115.4884 129.2976 109.6129 109.9625 103.6936 110.9045 113.217 109.2046 109.5824 129.1139 121.3036 114.5459 125.161 120.293 117.9189 121.1311 120.95 118.036 120.1553 121.8087 121.16 119.6726 119.1674 121.2885 119.6195 119.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 14 14 12 12 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 15 15 12 12 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 3 3 3 8 8 8 21 21 21 4 4 8 8 22 22 5 5 5 9 9 9 23 23 23 1 1 16 16 1 1 15 15 7 7 14 14 14 14 30 30 15 15 31 31 16 16 33 33 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 14 14 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 12 12 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 10 15 16 9 10 20 8 11 21 8 12 22 9 13 23 11 24 25 1 10 14 17 3 11 21 3 11 21 3 11 21 4 12 22 4 12 22 4 12 22 5 13 23 5 13 23 5 13 23 1 7 1 7 1 7 6 24 25 6 24 25 6 24 25 7 17 7 17 18 30 18 30 19 31 19 31 19 33 19 33 18 34 18 34 17 34 17 34 -0.1248 179.7008 -0.0863 -179.9937 175.9609 -63.8438 58.2662 54.919 177.8062 -64.5201 -47.329 76.2396 -167.1091 -47.9446 76.2207 -165.4211 -77.6515 44.5186 161.1797 0.2951 -179.5014 -0.3666 179.7512 -63.7861 -179.494 54.1618 178.7987 63.0908 -63.2533 52.2634 -63.4445 170.2114 -169.3831 70.0777 -53.8708 -56.935 -177.4742 58.5773 69.721 -50.8182 -174.7667 59.7551 -61.604 172.8841 177.5922 56.2331 -69.2789 -56.161 -177.5201 56.9679 17.6335 -162.5704 140.9093 -39.2946 -94.7287 85.0673 138.3165 16.7106 -106.4501 -100.4162 137.9779 14.8173 24.721 -96.885 139.9544 0.2691 -179.8424 -179.815 0.0735 179.8582 -0.1007 -0.0397 -179.9986 179.8237 -0.2485 -0.0523 179.8756 -0.0125 -179.9775 179.9465 -0.0185 0.0009 179.9753 -179.9257 0.0487 0.0324 -179.9421 179.9976 0.0231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9523 LenP2D= 30336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.84D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00303 0.00434 0.00561 0.00600 0.01172 0.01266 0.01346 0.01673 0.01774 0.01810 0.01872 0.02037 0.02075 0.02080 0.02122 0.02146 0.02153 0.02209 0.02767 0.03223 0.03682 0.04343 0.04882 0.04988 0.05087 0.05326 0.05664 0.06142 0.06570 0.07076 0.07899 0.07953 0.08187 0.09813 0.11267 0.13818 0.14943 0.15588 0.15990 0.15999 0.16001 0.16001 0.16143 0.16654 0.17103 0.17713 0.19476 0.19576 0.20080 0.21026 0.21959 0.22133 0.22660 0.24053 0.24392 0.25114 0.26091 0.26345 0.26962 0.28053 0.28420 0.29405 0.31286 0.31469 0.31543 0.31966 0.32682 0.32799 0.33133 0.33792 0.34766 0.34826 0.34918 0.34953 0.35503 0.36809 0.37886 0.38629 0.40828 0.41315 0.42110 0.42435 0.42666 0.43143 0.45382 0.46101 0.47095 0.47783 0.48940 0.49251 0.50403 0.52686 0.57143 0.63579 0.77597 RFO step: Lambda=-2.46970365D-07. 1 2 3 0.00115948 0.00000141 0.00000000 0.00000137 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.46411 3.43288 2.78121 1.91338 2.78834 1.88348 2.74620 1.92142 2.77676 1.88565 2.81581 1.86251 2.50053 2.66737 2.91446 2.94608 2.09640 2.92325 2.09875 2.87055 2.09573 2.91423 2.08205 2.08812 2.09172 2.70775 2.66243 2.67246 2.66961 2.06774 2.66100 2.06736 2.68702 2.06957 2.06926 1.51605 1.86295 1.84449 1.91442 1.84627 1.94345 1.96373 1.80988 1.92264 1.91957 1.98172 1.92574 1.90257 1.87262 1.82849 1.90720 2.06350 1.89370 1.89357 1.98473 1.93113 1.85881 1.91095 1.88481 1.89001 1.88470 1.87205 1.86304 2.01204 1.91752 1.90816 2.01914 2.08538 2.17862 1.89890 1.91719 1.91815 1.87541 1.93107 1.92253 1.93094 2.23585 2.11637 1.99488 2.19239 2.09591 2.06040 2.11888 2.10390 2.07144 2.08808 2.12366 2.11243 2.08262 2.08814 2.10981 2.08843 2.08494 -0.00737 3.12443 0.00615 3.13989 -3.00585 -0.87944 1.21808 0.71772 2.92500 -1.33215 -0.53764 1.62146 -2.61138 -0.61154 1.56704 -2.67249 -2.87465 -0.82619 1.29172 0.00636 -3.12485 -0.00121 -3.14139 -0.87506 -2.93526 1.18360 -2.96155 1.26144 -0.90289 1.17991 -0.88029 -3.04462 -3.06980 1.04337 -1.01099 -1.04881 3.06436 1.01000 1.10564 -1.06437 -3.11873 0.81406 -1.27841 2.83974 2.89741 0.80494 -1.36009 -1.22138 2.96933 0.80430 0.32720 -2.82514 2.52818 -0.62416 -1.70390 1.42694 2.86353 0.78868 -1.31077 -1.32025 2.88808 0.78864 0.84969 -1.22516 2.95858 -0.00434 3.13593 -3.13870 0.00156 -3.13460 0.00908 -0.00160 -3.14111 3.13948 -0.00361 -0.00063 3.13947 0.00076 -3.13971 3.14029 -0.00019 -0.00019 3.14020 -3.14026 0.00013 0.00013 -3.14026 3.14060 0.00021 -0.00001 0.00003 -0.00002 0.00004 -0.00005 -0.00005 -0.00012 -0.00007 -0.00004 0.00000 0.00000 0.00008 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00007 0.00001 -0.00002 0.00001 0.00005 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00007 -0.00003 -0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00005 0.00003 0.00013 -0.00006 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00005 0.00000 0.00010 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00016 -0.00006 -0.00007 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00005 0.00005 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00003 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00004 0.00005 0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00004 0.00000 0.00002 0.00004 0.00000 0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00002 -0.00005 0.00000 0.00004 0.00001 0.00008 0.00001 0.00000 -0.00001 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-0.00022 0.00024 0.00019 0.00029 0.00021 0.00016 0.00025 0.00022 0.00017 0.00026 -0.00023 -0.00004 -0.00039 -0.00020 -0.00037 -0.00018 0.00002 -0.00025 -0.00020 0.00009 -0.00018 -0.00013 -0.00001 -0.00029 -0.00023 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00007 -0.00013 0.00011 -0.00032 -0.00006 -0.00014 -0.00015 -0.00012 -0.00003 0.00007 0.00015 0.00006 -0.00005 0.00002 -0.00003 0.00002 0.00014 0.00006 -0.00011 0.00003 0.00013 0.00005 -0.00001 -0.00005 -0.00006 -0.00004 0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00015 0.00025 -0.00004 -0.00021 -0.00039 -0.00002 -0.00005 -0.00007 0.00000 -0.00010 -0.00002 0.00022 -0.00006 0.00008 0.00008 0.00025 -0.00025 -0.00009 0.00016 0.00010 0.00004 -0.00003 -0.00012 -0.00016 -0.00011 0.00003 -0.00022 0.00022 0.00016 -0.00013 0.00000 0.00025 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0.00054 0.00039 0.00056 -0.00008 -0.00015 0.00008 -0.00025 -0.00032 -0.00010 -0.00019 -0.00026 -0.00004 -0.00020 -0.00036 -0.00040 -0.00010 -0.00025 -0.00029 -0.00032 -0.00047 -0.00051 -0.00078 -0.00120 -0.00069 -0.00111 -0.00092 -0.00134 0.00001 -0.00021 -0.00043 0.00009 -0.00012 -0.00035 0.00027 0.00005 -0.00017 0.00085 0.00044 0.00032 -0.00009 -0.00057 -0.00043 0.00006 0.00020 -0.00040 -0.00027 0.00006 0.00019 0.00000 0.00009 -0.00014 -0.00005 0.00000 -0.00001 -0.00013 -0.00014 -0.00003 -0.00002 -0.00012 -0.00011 3.46404 3.43298 2.78107 1.91351 2.78803 1.88341 2.74601 1.92127 2.77669 1.88563 2.81596 1.86267 2.50059 2.66731 2.91449 2.94606 2.09642 2.92333 2.09882 2.87043 2.09576 2.91434 2.08210 2.08811 2.09163 2.70770 2.66239 2.67248 2.66960 2.06773 2.66097 2.06736 2.68702 2.06957 2.06925 1.51606 1.86279 1.84472 1.91425 1.84608 1.94295 1.96370 1.80985 1.92260 1.91957 1.98155 1.92577 1.90277 1.87257 1.82853 1.90733 2.06372 1.89349 1.89346 1.98480 1.93116 1.85897 1.91094 1.88467 1.88989 1.88464 1.87211 1.86285 2.01222 1.91764 1.90801 2.01915 2.08561 2.17837 1.89918 1.91717 1.91760 1.87556 1.93117 1.92259 1.93089 2.23582 2.11645 1.99495 2.19238 2.09585 2.06035 2.11894 2.10389 2.07146 2.08801 2.12371 2.11244 2.08256 2.08818 2.10981 2.08843 2.08495 -0.00617 3.12525 0.00507 3.13938 -3.00363 -0.87746 1.22029 0.71771 2.92525 -1.33195 -0.53685 1.62229 -2.61057 -0.61212 1.56668 -2.67308 -2.87049 -0.82169 1.29592 0.00541 -3.12540 -0.00116 -3.14090 -0.87451 -2.93487 1.18416 -2.96085 1.26198 -0.90217 1.18045 -0.87990 -3.04406 -3.06987 1.04322 -1.01091 -1.04906 3.06404 1.00990 1.10546 -1.06463 -3.11877 0.81386 -1.27877 2.83935 2.89731 0.80469 -1.36038 -1.22170 2.96886 0.80379 0.32642 -2.82634 2.52749 -0.62527 -1.70482 1.42560 2.86353 0.78847 -1.31120 -1.32016 2.88796 0.78829 0.84995 -1.22511 2.95841 -0.00349 3.13637 -3.13838 0.00148 -3.13516 0.00865 -0.00154 -3.14091 3.13908 -0.00388 -0.00057 3.13966 0.00076 -3.13962 3.14015 -0.00023 -0.00020 3.14019 -3.14040 -0.00001 0.00010 -3.14028 3.14048 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000031 0.006016 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.471222e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 12 14 8 26 9 27 10 28 11 29 13 32 12 15 9 10 20 11 21 12 22 13 23 24 25 15 16 17 18 30 19 31 19 33 34 1.8331 1.8166 1.4718 1.0125 1.4755 0.9967 1.4532 1.0168 1.4694 0.9978 1.4901 0.9856 1.3232 1.4115 1.5423 1.559 1.1094 1.5469 1.1106 1.519 1.109 1.5421 1.1018 1.105 1.1069 1.4329 1.4089 1.4142 1.4127 1.0942 1.4081 1.094 1.4219 1.0952 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 9 10 11 13 12 2 2 2 9 9 10 3 3 3 8 8 11 4 4 4 8 8 12 5 5 5 9 9 13 1 1 7 6 6 6 11 11 24 1 1 15 7 7 14 14 14 18 15 15 19 16 16 19 17 17 18 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 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 14 26 27 28 29 32 15 9 10 20 10 20 20 8 11 21 11 21 21 8 12 22 12 22 22 9 13 23 13 23 23 7 10 10 11 24 25 24 25 25 15 16 16 14 17 17 18 30 30 19 31 31 19 33 33 18 34 34 86.8635 106.7389 105.6815 109.6883 105.7835 111.3515 112.5137 103.6983 110.1593 109.983 113.5443 110.3371 109.0091 107.2932 104.7648 109.2744 118.2301 108.5013 108.4936 113.7168 110.6458 106.5018 109.4892 107.9915 108.2894 107.9851 107.2606 106.7441 115.2815 109.8659 109.3293 115.6881 119.4834 124.8259 108.7992 109.8471 109.9018 107.4533 110.6421 110.1528 110.6345 128.1048 121.2592 114.2983 125.6147 120.087 118.0524 121.4029 120.5446 118.6847 119.6383 121.6769 121.0332 119.3254 119.6414 120.8835 119.658 119.4585 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 14 14 12 12 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 15 15 12 12 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 3 3 3 8 8 8 21 21 21 4 4 8 8 22 22 5 5 5 9 9 9 23 23 23 1 1 16 16 1 1 15 15 7 7 14 14 14 14 30 30 15 15 31 31 16 16 33 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 14 14 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 12 12 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 10 15 16 9 10 20 8 11 21 8 12 22 9 13 23 11 24 25 1 10 14 17 3 11 21 3 11 21 3 11 21 4 12 22 4 12 22 4 12 22 5 13 23 5 13 23 5 13 23 1 7 1 7 1 7 6 24 25 6 24 25 6 24 25 7 17 7 17 18 30 18 30 19 31 19 31 19 33 19 33 18 34 18 34 17 34 17 -0.4221 179.0168 0.3521 179.9023 -172.2224 -50.3879 69.7909 41.1221 167.5903 -76.3268 -30.8044 92.9025 -149.621 -35.0385 89.7848 -153.1224 -164.7055 -47.3372 74.0099 0.3646 -179.0405 -0.0694 -179.9886 -50.1372 -168.1778 67.8154 -169.6843 72.275 -51.7317 67.6036 -50.437 -174.4438 -175.8864 59.7807 -57.9254 -60.0923 175.5748 57.8687 63.3488 -60.9841 -178.6903 46.642 -73.2477 162.7052 166.0094 46.1197 -77.9274 -69.98 170.1303 46.0832 18.7473 -161.8686 144.8541 -35.7619 -97.6264 81.7577 164.0681 45.188 -75.1014 -75.645 165.475 45.1856 48.6834 -70.1967 169.5139 -0.2486 179.6755 -179.8345 0.0896 -179.5993 0.5203 -0.0917 -179.9721 179.8788 -0.2066 -0.0361 179.8785 0.0438 -179.8923 179.9253 -0.0108 -0.0111 179.92 -179.9238 0.0072 0.0073 -179.9239 179.9431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.1970999999998 AuxInfo=1/0/N:19,18,17,16,13,15,11,14,9,8,10,12,7,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,12.3,13.2/rA:34SOOOOON2CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s5s9;s1s7s10;s6s11;s1;s7s14;s14;s15;s16;s17s18;s8;s9;s10;s11;s13;s13;s2;s3;s4;s5;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.797060 0.000000 6.389555 2.699549 0.000000 2.735680 3.691329 4.302736 0.000000 6.832741 4.709476 2.719277 4.149545 0.000000 4.580701 4.794956 4.040055 2.674850 3.545890 0.000000 2.623129 3.027846 5.339715 3.605425 6.777493 5.266629 0.000000 4.052819 1.433294 2.412243 2.463573 3.824739 3.387253 3.055550 0.000000 5.261382 2.304711 1.438477 2.997574 2.413696 3.392964 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97.4642 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 0 270.1970999999998 AuxInfo=1/0/N:19,18,17,16,13,15,11,14,9,8,10,12,7,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,12.3,13.2/rA:34SOOOOON2CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s5s9;s1s7s10;s6s11;s1;s7s14;s14;s15;s16;s17s18;s8;s9;s10;s11;s13;s13;s2;s3;s4;s5;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757360 0.000000 6.569146 2.621672 0.000000 2.981961 3.791077 4.474399 0.000000 7.329641 4.755292 2.626684 4.510389 0.000000 4.739789 4.436941 4.003196 2.639018 3.716013 0.000000 2.685922 2.706964 5.118672 3.688453 6.772711 4.979904 0.000000 4.146481 1.471754 2.430778 2.522865 3.865078 3.032754 2.925765 0.000000 5.423278 2.370586 1.475525 3.083608 2.440447 3.188439 4.416683 1.542265 0.000000 2.899791 2.485565 3.842956 1.453224 4.679884 3.305239 2.520743 1.559001 2.594219 0.000000 5.883879 3.820293 2.394479 3.110699 1.469399 2.465666 5.478363 2.651136 1.546918 3.332446 0.000000 1.833130 2.930569 4.928955 2.444583 6.097983 4.116222 1.323223 2.513585 3.908873 1.519028 4.716016 0.000000 5.930685 4.391265 3.081836 3.469079 2.425303 1.490063 5.693444 3.127054 2.609360 3.875081 1.542146 4.966870 0.000000 1.816603 5.049791 7.273218 4.537856 8.532731 5.973077 2.389560 4.905854 6.378042 3.999016 7.110491 2.509183 7.093617 0.000000 2.681007 4.065759 6.482086 4.676579 8.114164 5.946808 1.411510 4.285036 5.799260 3.737111 6.774419 2.274558 6.842187 1.432881 0.000000 2.905832 6.400280 8.648515 5.816975 9.903508 7.160030 3.706499 6.297653 7.777868 5.390740 8.467707 3.914571 8.361509 1.408896 2.476543 0.000000 4.035809 4.805087 7.292446 6.046408 9.186831 7.129604 2.513403 5.325522 6.823602 5.012498 7.911213 3.625417 7.944869 2.466746 1.414205 2.872997 0.000000 4.167174 6.870818 9.251456 6.948095 10.782467 8.152224 4.222308 7.025706 8.549191 6.321011 9.384106 4.802461 9.268338 2.419242 2.816879 1.412696 2.461745 0.000000 4.609719 6.193581 8.653626 7.044120 10.463291 8.138746 3.762703 6.615575 8.135549 6.164873 9.140185 4.688872 9.084783 2.808426 2.427869 2.467526 1.408142 1.421912 0.000000 4.178361 2.124307 2.747745 2.809391 4.120950 2.468109 3.090111 1.109365 2.190551 2.188112 2.864735 2.754022 2.748357 4.849324 4.281612 6.170930 5.274447 6.875941 6.496052 0.000000 5.652864 2.654916 2.119553 3.316929 2.755164 4.060393 4.678755 2.167744 1.110613 2.761321 2.171711 4.146643 3.534134 6.646124 6.075036 8.053362 7.106064 8.837561 8.425495 3.093806 0.000000 3.430742 2.697368 4.075771 2.063329 4.846567 4.206516 2.973116 2.174500 2.804218 1.109011 3.682268 2.143519 4.569502 4.481021 4.178084 5.845837 5.389746 6.744797 6.553876 3.089567 2.512619 0.000000 5.580670 4.326489 3.348223 2.620822 2.075058 2.613803 5.615324 3.059094 2.182934 3.206600 1.101772 4.650890 2.171844 7.006982 6.857066 8.338988 8.100640 9.371324 9.266848 3.402615 2.416269 3.427949 0.000000 6.767463 5.465276 3.901711 4.209422 2.515809 2.135249 6.755238 4.200140 3.513469 4.832361 2.149741 5.957752 1.104985 8.032086 7.873762 9.263628 9.001913 10.223853 10.107084 3.846749 4.311450 5.466535 2.541499 0.000000 6.336812 4.200563 2.733858 4.181483 2.811347 2.137381 5.699168 3.185560 2.776815 4.274156 2.192475 5.209509 1.106891 7.260797 6.837536 8.515415 7.795152 9.284059 8.965158 2.612235 3.832621 5.017117 3.090002 1.813554 0.000000 4.225704 1.012518 3.593200 3.953907 5.669475 4.804268 1.839756 2.012369 3.255036 2.562316 4.610792 2.437004 5.026882 4.225707 3.124942 5.528441 3.796475 5.909478 5.189367 2.432887 3.525676 2.850334 5.018854 6.125266 4.841482 0.000000 6.483774 2.025754 0.996696 4.776895 3.600859 4.581034 4.674244 2.411464 1.991376 3.862577 3.246241 4.729846 3.875340 6.958634 6.012861 8.311976 6.682887 8.787957 8.070586 2.797465 2.450066 4.042491 4.112792 4.784852 3.437792 2.969762 0.000000 3.433608 3.966500 4.273469 1.016770 4.181982 1.648026 4.045999 2.544911 3.025848 2.035016 2.742356 2.917220 2.680712 4.901169 5.014311 6.144519 6.338277 7.247868 7.329731 2.456511 3.558170 2.873840 2.424600 3.401702 3.407102 4.193207 4.685325 0.000000 7.652237 4.455407 2.003507 5.007026 0.997842 4.166953 6.740576 3.829866 2.386396 4.905794 1.988080 6.248712 2.813039 8.683631 8.107256 10.066412 9.066764 10.835947 10.389535 4.080791 2.755377 5.064926 2.842322 3.075857 2.816726 5.422654 2.957702 4.691749 0.000000 3.139433 7.225178 9.354688 6.103923 10.383454 7.477145 4.577748 6.957876 8.383303 5.916035 8.926050 4.534863 8.774883 2.188332 3.474591 1.094202 3.967165 2.182692 3.459584 6.814139 8.649138 6.369444 8.691127 9.599552 9.026364 6.413029 9.102519 6.426280 10.636596 0.000000 4.849886 4.525515 7.005494 6.461723 9.123944 7.403393 2.784133 5.313580 6.736800 5.273396 7.950694 4.067275 8.040350 3.456428 2.174166 3.966911 1.093998 3.462049 2.190347 5.301037 7.010265 5.591759 8.259279 9.126859 7.773008 3.534321 6.285902 6.726832 8.887703 5.061101 0.000000 5.148878 5.255599 4.797924 3.416275 4.425317 0.985599 5.582681 3.908655 4.126464 4.155170 3.325997 4.762488 2.064243 6.323684 6.400370 7.394933 7.538836 8.384095 8.447046 3.181190 5.032844 5.109490 3.472410 2.361403 2.520569 5.545600 5.370547 2.399949 4.873773 7.638241 7.861438 0.000000 5.068514 7.962781 10.335415 7.932895 11.841863 9.106962 5.317238 8.107246 9.630922 7.375859 10.431820 5.860693 10.270003 3.413621 3.911966 2.170390 3.447244 1.095170 2.182099 7.927770 9.921966 7.793140 10.396127 11.200999 10.289480 6.997567 9.872256 8.220206 11.910016 2.505191 4.361526 9.278849 0.000000 5.703753 6.917398 9.381159 8.081606 11.328078 9.086840 4.671416 7.476536 8.979474 7.140551 10.044703 5.697420 9.978402 3.903292 3.422893 3.451347 2.169758 2.179978 1.095003 7.343436 9.270878 7.502031 10.231212 11.014150 9.780341 5.908668 8.729194 8.348046 11.189389 4.353445 2.524547 9.379860 2.502065 0.000000 0.8288086 0.1650412 0.1483724 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= 217 217 217 218 218 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9509 LenP2D= 30239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1293.61647824491 -1293.57904957933 0.037428665583 -1293.91955436313 -0.340504783808 -1293.93212862340 -0.012574260270 -1293.98443665459 -0.052308031182 -1293.98739667292 -0.002960018335 -1293.98796577488 -0.000569101959 -1293.98800141879 -0.000035643911 -1293.98800724524 -0.000005826450 -1293.98794676815 0.000060477087 -1293.98794675095 0.000000017204 -1293.98794696428 -0.000000213333 -1293.98794714386 -0.000000179576 -1293.98794715837 -0.000000014512 -1293.98794715943 -0.000000001063 -1293.98794715943 0.000000000005 -1293.98794715949 -0.000000000060 -1293.98794716 17 1.289694773637e+03 -6.288711245008e+03 2.082330307311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.29918440e-01 8.09568427e-01 -2.06716301e-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 16 8 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 1 0.010606283 -0.016924834 -0.038788811 -0.009781308 0.003346815 0.027517301 0.013848841 0.014863809 0.013458418 0.008247942 -0.000265714 -0.030247905 0.031356160 -0.011787473 0.005938844 -0.022466283 0.006739865 -0.024762300 -0.011230428 0.009743323 0.015700449 0.002011759 -0.010954577 -0.001728743 -0.008307018 -0.003207415 -0.014856788 0.001232291 -0.006869833 0.010154245 -0.004058128 -0.009728353 -0.001439798 0.001342764 -0.002433244 0.005263883 -0.001513085 0.007990021 0.010918012 -0.002017657 0.003852381 0.012916612 0.010161727 0.000980911 0.013566323 -0.003087559 -0.002104557 -0.010803009 0.005088093 0.000229902 0.006182034 -0.010127708 0.003129102 -0.002638987 -0.010184853 0.005291605 0.004666804 0.002322270 -0.003448233 -0.006003010 -0.005594459 0.000700831 -0.007350954 0.000181262 0.011571522 0.003629670 0.000807130 0.012294113 0.007129042 0.002031351 -0.002828248 0.002674407 0.005764974 -0.003755961 0.001697724 -0.002720857 -0.000682730 -0.002320239 -0.001565641 -0.001184332 -0.001288450 0.005306007 -0.006099216 0.003539978 -0.002677109 0.001015256 0.001691152 -0.001123308 -0.000730856 -0.003578296 0.000951979 0.000535301 0.002896133 0.000670406 -0.001214982 -0.003521402 -0.003044452 0.000521314 -0.001966481 -0.002431385 0.001414488 0.001754146 0.038788811 0.009760007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1294.01492973700 -1294.01495756465 -0.000027827651 -1294.01495721805 0.000000346595 -1294.01495785398 -0.000000635929 -1294.01495786859 -0.000000014612 -1294.01495789314 -0.000000024545 -1294.01495789338 -0.000000000244 -1294.01495789339 -0.000000000009 -1294.01495789344 -0.000000000045 -1294.01495789 9 1.288830341114e+03 -6.255960063416e+03 2.066472485892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 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 -88.132697 -18.800727 -18.762754 -18.756059 -18.752734 -18.750898 -14.032581 -9.986930 -9.976544 -9.962948 -9.960506 -9.960177 -9.958525 -9.956270 -9.955990 -9.931588 -9.926206 -9.926008 -9.923958 -7.733487 -5.755165 -5.751108 -5.744912 -0.962564 -0.949979 -0.934257 -0.921089 -0.909229 -0.902813 -0.792096 -0.745601 -0.718576 -0.702926 -0.685066 -0.668575 -0.636023 -0.587107 -0.565371 -0.557020 -0.533839 -0.525134 -0.499436 -0.489064 -0.469113 -0.454662 -0.451145 -0.440040 -0.434516 -0.428824 -0.411534 -0.407747 -0.405381 -0.395301 -0.383303 -0.375258 -0.366966 -0.356856 -0.348452 -0.340833 -0.336730 -0.317613 -0.316677 -0.313093 -0.296555 -0.283227 -0.276846 -0.271670 -0.259766 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|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 0.74111 1.22723 0.97940 1.00549 1.09697 0.87969 1.79169 1.80384 1.79844 0.21149 0.20972 0.21017 0.61752 0.77146 0.70736 0.34512 0.73877 0.54058 1.13229 0.85954 0.93403 0.92695 1.08254 1.32944 1.03843 0.32671 0.52212 0.35842 1.13229 0.85956 0.93513 0.92730 1.15567 1.20785 1.08728 0.43925 0.44144 0.33319 1.13230 0.85949 0.94108 0.90851 1.24308 1.18601 1.02208 0.46030 0.40267 0.29539 1.13235 0.85946 0.94470 0.92197 1.04791 1.27578 1.11219 0.35812 0.48293 0.32977 1.13225 0.85970 0.92896 0.90728 1.13254 1.21749 1.11401 0.42107 0.47488 0.34615 1.15967 0.83037 0.87138 0.77904 0.95679 0.92051 1.07240 0.10681 0.21572 0.25094 1.17444 0.81401 0.74173 0.57642 0.86461 0.92848 0.75447 0.06723 0.21493 0.06022 1.17445 0.81399 0.74426 0.56539 0.86220 0.86778 0.81651 0.07677 0.07129 0.09534 1.17439 0.81395 0.73511 0.60355 0.84255 0.93976 0.78490 0.00604 0.16023 0.04740 1.17443 0.81406 0.74596 0.54678 0.74006 0.92540 0.88811 0.03535 0.14982 0.06510 1.17462 0.81377 0.77393 0.58864 0.90398 0.79249 0.80640 -0.01159 0.20124 0.12110 1.17448 0.81415 0.75079 0.63051 0.76764 0.94512 0.85377 0.10708 0.16780 0.15221 1.17439 0.81387 0.74088 0.68169 0.89488 0.82057 0.87612 0.08022 0.22005 0.08528 1.17437 0.81398 0.76890 0.29074 0.84726 0.85269 0.89217 0.01381 0.07947 -0.13764 1.17437 0.81410 0.75114 0.54920 0.88408 0.81056 0.92304 0.02603 0.18019 0.16598 1.17437 0.81408 0.75315 0.54745 0.89957 0.80006 0.91777 0.05284 0.20096 0.19718 1.17442 0.81416 0.75635 0.53369 0.91837 0.79381 0.88758 0.15688 0.18190 0.02130 1.17441 0.81417 0.75627 0.52008 0.90601 0.80457 0.89423 0.06595 0.22042 0.05067 0.51412 0.22309 0.51386 0.25656 0.50851 0.23346 0.51511 0.21103 0.51260 0.24776 0.51191 0.25773 0.45083 0.15719 0.46379 0.14823 0.44838 0.16662 0.47065 0.15587 0.51360 0.23777 0.51245 0.22976 0.47946 0.13775 0.51475 0.25144 0.51483 0.25069 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 S O 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 H 0.323947 -0.510479 -0.518945 -0.450917 -0.465180 -0.534326 -0.163624 -0.196551 -0.087985 -0.107885 -0.085078 -0.164581 -0.363547 -0.387954 0.404253 -0.278687 -0.357440 -0.238449 -0.206772 0.262792 0.229573 0.258036 0.273859 0.239640 0.230366 0.391982 0.387982 0.385001 0.373476 0.248630 0.257781 0.382790 0.233805 0.234486 0.00000 -1.32690912e+00 1.44941912e+00 -7.50673134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3727 3.6841 -1.9080 5.3467 -116.5153 -121.3087 -112.7920 6.9793 -6.1016 -4.5533 0.3567 -4.4367 4.0800 6.9793 -6.1016 -4.5533 -176.6317 72.4756 -9.5403 5.2487 103.0474 -36.3384 8.8755 44.6913 11.6508 -27.6261 -7545.8991 -633.6845 -1125.2233 440.0248 -178.5005 370.0611 -116.7186 -226.8359 -98.8883 -1385.9396 -1267.7658 -296.4685 -18.6758 -92.7433 136.8601 0 -1294.0149579 4.825E-9 3.203E-5 0.2652259,-3.2985946,3.0333688,5.1889451,-4.536375,-3.3852526 C01 [X(C12H15N1O5S1)] -1.3269091 1.4494191 -0.7506731 @ 0.000025822 -0.000029924 0.000002537 0.000080066 0.000005621 0.000020660 -0.000077293 -0.000015730 -0.000015679 -0.000057435 0.000032402 0.000034088 -0.000011964 -0.000034686 -0.000042569 -0.000028057 0.000006495 0.000022886 -0.000030034 0.000005568 0.000026496 -0.000033082 0.000033569 0.000022424 0.000005107 0.000019738 0.000005625 0.000045911 -0.000029308 -0.000095490 0.000032893 0.000047927 0.000076799 0.000012614 -0.000005391 -0.000047479 0.000050673 -0.000045939 -0.000029069 -0.000058297 0.000069105 0.000045451 0.000056271 -0.000047983 -0.000004438 0.000021517 -0.000013577 -0.000021433 -0.000029506 0.000005163 0.000011666 -0.000005385 0.000008882 0.000027490 0.000013671 -0.000006763 0.000008438 0.000005325 0.000000022 0.000017829 -0.000007241 -0.000017999 -0.000011477 0.000007570 0.000010291 0.000025686 0.000015966 0.000003302 -0.000032574 -0.000003150 0.000021907 -0.000010245 -0.000036787 -0.000012030 -0.000023094 -0.000041647 -0.000024774 -0.000029420 0.000046839 -0.000012615 -0.000024903 -0.000025877 -0.000036791 0.000059483 -0.000011062 0.000009764 -0.000018373 -0.000009165 0.000005993 0.000013056 0.000009805 -0.000006722 0.000009351 0.000034462 0.000064090 -0.000049108 -0.000001935 -0.000004604 0.000010646 0.000003405 -0.000005004 0.000014741 270.1970999999998 AuxInfo=1/0/N:19,18,17,16,13,15,11,14,9,8,10,12,7,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,12.3,13.2/rA:34SOOOOON2CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s5s9;s1s7s10;s6s11;s1;s7s14;s14;s15;s16;s17s18;s8;s9;s10;s11;s13;s13;s2;s3;s4;s5;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000234473 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.1970999999998 0 1 AuxInfo=1/0/N:19,18,17,16,13,15,11,14,9,8,10,12,7,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,12.3,13.2/rA:34SOOOOON2CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s5s9;s1s7s10;s6s11;s1;s7s14;s14;s15;s16;s17s18;s8;s9;s10;s11;s13;s13;s2;s3;s4;s5;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29865.inp" -scrdir="/scratch/" chk=000234473-Freq.chk nprocshared=4 mem=7GB #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 000234473 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 32 16 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 1 31.9720718 15.9949146 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 1.0078250 0 0 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 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 (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| 0.000309 0.000076 0.077116 0.023456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.034947e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.6422612753 228 528 228 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 270.1970999999998 AuxInfo=1/0/N:19,18,17,16,13,15,11,14,9,8,10,12,7,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,12.3,13.2/rA:34SOOOOON2CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s5s9;s1s7s10;s6s11;s1;s7s14;s14;s15;s16;s17s18;s8;s9;s10;s11;s13;s13;s2;s3;s4;s5;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757360 0.000000 6.569146 2.621672 0.000000 2.981962 3.791077 4.474399 0.000000 7.329641 4.755291 2.626684 4.510389 0.000000 4.739789 4.436941 4.003195 2.639019 3.716012 0.000000 2.685922 2.706965 5.118671 3.688454 6.772711 4.979904 0.000000 4.146481 1.471754 2.430777 2.522866 3.865077 3.032754 2.925766 0.000000 5.423278 2.370587 1.475525 3.083608 2.440447 3.188439 4.416684 1.542265 0.000000 2.899791 2.485565 3.842956 1.453225 4.679884 3.305240 2.520743 1.559001 2.594219 0.000000 5.883878 3.820294 2.394480 3.110698 1.469400 2.465665 5.478363 2.651136 1.546917 3.332445 0.000000 1.833130 2.930569 4.928955 2.444584 6.097983 4.116222 1.323223 2.513586 3.908873 1.519029 4.716016 0.000000 5.930685 4.391266 3.081836 3.469079 2.425304 1.490063 5.693444 3.127054 2.609360 3.875082 1.542146 4.966870 0.000000 1.816602 5.049791 7.273218 4.537856 8.532731 5.973078 2.389560 4.905854 6.378042 3.999016 7.110490 2.509183 7.093617 0.000000 2.681006 4.065760 6.482086 4.676579 8.114165 5.946809 1.411511 4.285036 5.799261 3.737112 6.774419 2.274558 6.842187 1.432880 0.000000 2.905833 6.400281 8.648515 5.816976 9.903509 7.160030 3.706499 6.297654 7.777869 5.390741 8.467707 3.914571 8.361509 1.408897 2.476543 0.000000 4.035808 4.805088 7.292446 6.046408 9.186831 7.129604 2.513403 5.325523 6.823602 5.012499 7.911213 3.625418 7.944870 2.466746 1.414205 2.872997 0.000000 4.167174 6.870818 9.251455 6.948095 10.782467 8.152224 4.222308 7.025706 8.549191 6.321012 9.384106 4.802461 9.268338 2.419242 2.816878 1.412696 2.461744 0.000000 4.609718 6.193582 8.653626 7.044121 10.463291 8.138747 3.762703 6.615576 8.135550 6.164874 9.140185 4.688872 9.084783 2.808426 2.427868 2.467525 1.408142 1.421911 0.000000 4.178361 2.124307 2.747745 2.809391 4.120951 2.468109 3.090110 1.109365 2.190552 2.188112 2.864736 2.754022 2.748358 4.849323 4.281612 6.170930 5.274447 6.875940 6.496052 0.000000 5.652863 2.654916 2.119553 3.316928 2.755164 4.060393 4.678755 2.167743 1.110613 2.761320 2.171710 4.146643 3.534134 6.646124 6.075036 8.053362 7.106064 8.837561 8.425495 3.093807 0.000000 3.430742 2.697368 4.075771 2.063329 4.846567 4.206516 2.973116 2.174500 2.804218 1.109010 3.682267 2.143519 4.569503 4.481021 4.178084 5.845838 5.389747 6.744797 6.553877 3.089567 2.512619 0.000000 5.580670 4.326489 3.348222 2.620822 2.075058 2.613803 5.615324 3.059094 2.182933 3.206599 1.101771 4.650890 2.171844 7.006982 6.857066 8.338988 8.100641 9.371324 9.266848 3.402615 2.416269 3.427949 0.000000 6.767463 5.465277 3.901711 4.209422 2.515809 2.135249 6.755238 4.200140 3.513469 4.832361 2.149742 5.957752 1.104985 8.032086 7.873763 9.263629 9.001914 10.223853 10.107085 3.846750 4.311450 5.466536 2.541499 0.000000 6.336812 4.200564 2.733858 4.181483 2.811348 2.137381 5.699168 3.185560 2.776815 4.274156 2.192476 5.209510 1.106891 7.260797 6.837537 8.515415 7.795153 9.284059 8.965158 2.612236 3.832622 5.017118 3.090001 1.813554 0.000000 4.225703 1.012518 3.593200 3.953907 5.669475 4.804268 1.839755 2.012369 3.255037 2.562315 4.610792 2.437003 5.026883 4.225707 3.124942 5.528441 3.796475 5.909477 5.189367 2.432886 3.525676 2.850334 5.018854 6.125266 4.841482 0.000000 6.483774 2.025754 0.996696 4.776896 3.600859 4.581034 4.674244 2.411463 1.991376 3.862577 3.246242 4.729846 3.875341 6.958635 6.012862 8.311976 6.682887 8.787956 8.070586 2.797465 2.450066 4.042491 4.112792 4.784853 3.437793 2.969763 0.000000 3.433608 3.966499 4.273468 1.016770 4.181982 1.648026 4.045999 2.544911 3.025847 2.035016 2.742356 2.917220 2.680712 4.901169 5.014310 6.144519 6.338277 7.247868 7.329730 2.456511 3.558169 2.873839 2.424601 3.401702 3.407102 4.193206 4.685325 0.000000 7.652237 4.455406 2.003507 5.007026 0.997843 4.166952 6.740576 3.829865 2.386395 4.905794 1.988081 6.248712 2.813040 8.683631 8.107256 10.066412 9.066764 10.835947 10.389535 4.080791 2.755377 5.064926 2.842322 3.075858 2.816726 5.422654 2.957701 4.691749 0.000000 3.139434 7.225179 9.354687 6.103923 10.383454 7.477146 4.577748 6.957877 8.383303 5.916036 8.926049 4.534863 8.774883 2.188332 3.474591 1.094202 3.967165 2.182693 3.459584 6.814138 8.649137 6.369444 8.691127 9.599552 9.026364 6.413028 9.102519 6.426280 10.636596 0.000000 4.849885 4.525515 7.005493 6.461724 9.123944 7.403393 2.784133 5.313581 6.736801 5.273396 7.950694 4.067274 8.040350 3.456427 2.174166 3.966910 1.093998 3.462048 2.190347 5.301037 7.010265 5.591759 8.259279 9.126860 7.773009 3.534321 6.285902 6.726832 8.887703 5.061100 0.000000 5.148878 5.255599 4.797923 3.416275 4.425318 0.985600 5.582680 3.908655 4.126464 4.155170 3.325997 4.762488 2.064243 6.323683 6.400370 7.394933 7.538836 8.384094 8.447046 3.181190 5.032844 5.109490 3.472410 2.361404 2.520569 5.545600 5.370548 2.399949 4.873773 7.638240 7.861438 0.000000 5.068514 7.962782 10.335416 7.932896 11.841863 9.106963 5.317239 8.107247 9.630923 7.375860 10.431820 5.860693 10.270004 3.413621 3.911966 2.170390 3.447245 1.095171 2.182099 7.927770 9.921966 7.793141 10.396128 11.201000 10.289481 6.997567 9.872257 8.220206 11.910016 2.505191 4.361527 9.278849 0.000000 5.703752 6.917398 9.381159 8.081606 11.328078 9.086840 4.671416 7.476536 8.979475 7.140551 10.044703 5.697419 9.978402 3.903292 3.422893 3.451347 2.169757 2.179978 1.095003 7.343435 9.270878 7.502031 10.231212 11.014150 9.780341 5.908667 8.729194 8.348045 11.189389 4.353445 2.524546 9.379859 2.502066 0.000000 C12H15NO5S 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 0 270.1970999999998 AuxInfo=1/0/N:19,18,17,16,13,15,11,14,9,8,10,12,7,6,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,12.3,13.2/rA:34SOOOOON2CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s5s9;s1s7s10;s6s11;s1;s7s14;s14;s15;s16;s17s18;s8;s9;s10;s11;s13;s13;s2;s3;s4;s5;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8288086 0.1650412 0.1483724 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= 11026 NPrTT= 55721 LenC2= 9509 LenP2D= 30239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 216 216 216 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1293.66298821576 -1293.56554764354 0.097440572223 -1293.93991746612 -0.374369822586 -1293.95504724264 -0.015129776519 -1294.01103085915 -0.055983616504 -1294.01404541348 -0.003014554336 -1294.01480529256 -0.000759879073 -1294.01484888008 -0.000043587521 -1294.01485739546 -0.000008515378 -1294.01496816243 -0.000110766971 -1294.01496788308 0.000000279351 -1294.01496843905 -0.000000555970 -1294.01496855500 -0.000000115953 -1294.01496858095 -0.000000025947 -1294.01496858327 -0.000000002327 -1294.01496858333 -0.000000000062 -1294.01496858338 -0.000000000040 -1294.01496858 17 1.288830170241e+03 -6.255960033455e+03 2.066472633355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789235. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.24D+02 9.52D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.52D+02 2.05D+00. 102 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 7.74D-01 8.70D-02. 102 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.63D-04 1.71D-03. 82 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.88D-08 2.64D-05. 10 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.18D-11 3.75D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.06D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.837 3.835 166.585 18.143 7.420 101.591 410.136 8.296 369.144 49.732 32.953 169.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2480.100S 2017-12-18T15:15:31.000+01:00 -88.13270 -18.80073 -18.76274 -18.75606 -18.75273 -18.75090 -14.03258 -9.98692 -9.97654 -9.96295 -9.96051 -9.96018 -9.95854 -9.95628 -9.95599 -9.93159 -9.92621 -9.92601 -9.92396 -7.73349 -5.75516 -5.75111 -5.74491 -0.96256 -0.94998 -0.93425 -0.92109 -0.90923 -0.90281 -0.79210 -0.74560 -0.71858 -0.70293 -0.68506 -0.66857 -0.63602 -0.58711 -0.56537 -0.55702 -0.53384 -0.52513 -0.49944 -0.48906 -0.46911 -0.45466 -0.45114 -0.44004 -0.43451 -0.42883 -0.41153 -0.40774 -0.40538 -0.39530 -0.38330 -0.37525 -0.36696 -0.35685 -0.34845 -0.34083 -0.33673 -0.31761 -0.31668 -0.31309 -0.29655 -0.28323 -0.27685 -0.27167 -0.25976 -0.25163 -0.23984 -0.23318 -0.22563 -0.22329 -0.21713 -0.21356 -0.08408 -0.05341 -0.02591 -0.02380 -0.00389 0.02195 0.04420 0.06829 0.08721 0.09096 0.10111 0.10578 0.11134 0.11766 0.11905 0.12429 0.12693 0.13133 0.13387 0.14243 0.14950 0.15679 0.15929 0.17050 0.17907 0.18913 0.19591 0.19997 0.20855 0.20987 0.23149 0.23982 0.24626 0.25138 0.25969 0.26131 0.27300 0.28591 0.29986 0.31387 0.31914 0.32414 0.32632 0.33569 0.34287 0.34831 0.35700 0.35980 0.36698 0.36963 0.37338 0.37759 0.38342 0.38943 0.39473 0.39797 0.39894 0.40885 0.41670 0.43370 0.44945 0.46261 0.46528 0.47662 0.48564 0.49222 0.50609 0.51367 0.52497 0.55632 0.57392 0.57524 0.58589 0.59697 0.60360 0.61518 0.61930 0.63067 0.64033 0.66977 0.68281 0.69307 0.70648 0.71937 0.74158 0.77519 0.78902 0.79202 0.81466 0.82183 0.84540 0.85978 0.86813 0.87618 0.89138 0.91149 0.91573 0.92362 0.93759 0.94829 0.95919 0.97541 0.99061 0.99540 1.01152 1.03329 1.04687 1.06162 1.08895 1.10305 1.12043 1.12910 1.14364 1.15740 1.17322 1.18320 1.19580 1.20920 1.24766 1.27212 1.29119 1.41550 1.44372 1.46498 1.48243 1.60038 1.71225 1.72087 1.75565 1.79565 5.08370 5.11022 5.21487 7.49431 22.29115 22.41934 22.46564 22.51994 22.54472 22.55603 22.59266 22.62733 22.64211 22.64495 22.65257 22.75533 31.53708 41.43733 41.52341 41.52840 41.54184 41.56342 191.76704 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 S O 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 H 0.323927 -0.510452 -0.518946 -0.450949 -0.465195 -0.534314 -0.163687 -0.196719 -0.087825 -0.107746 -0.085416 -0.164513 -0.363470 -0.388074 0.404267 -0.278640 -0.357401 -0.238448 -0.206764 0.262841 0.229575 0.258011 0.274009 0.239628 0.230377 0.392000 0.387972 0.384990 0.373474 0.248628 0.257792 0.382785 0.233795 0.234488 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 S O O O O O N C C C C C C C C C C C C 0.323927 -0.118452 -0.130974 -0.065959 -0.091721 -0.151529 -0.163687 0.066121 0.141750 0.150265 0.188593 -0.164513 0.106534 -0.388074 0.404267 -0.030012 -0.099609 -0.004653 0.027724 0.00000 1.49381142e+00 -3.02939240e-01 1.44964582e+00 2.51836676e+02 3.83534258e+00 1.66584548e+02 1.81432582e+01 7.41961602e+00 1.01591224e+02 -9.0900 -0.0019 0.0011 0.0017 1.3278 6.6551 31.2837 36.8075 65.8578 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2171 36.7819 65.8552 78.9675 105.9251 128.6926 151.8201 171.0380 184.9813 198.5652 202.1173 229.6995 263.3832 274.2399 289.8727 324.7414 329.5648 353.4000 381.1165 397.1450 434.6292 455.6961 489.3376 494.2969 511.6285 531.9635 555.3645 565.8712 574.4898 602.6048 646.9034 656.9284 685.2817 709.6468 738.2384 754.6032 774.5111 808.4518 857.9234 866.9735 870.1894 939.9848 944.6785 950.7353 964.8434 982.2663 988.1140 1000.7956 1015.5206 1036.5357 1049.9045 1064.3817 1076.7260 1086.5129 1119.9932 1132.7879 1170.6650 1179.7773 1196.5887 1214.5964 1221.5273 1231.3016 1258.6083 1273.6329 1280.8034 1297.1793 1316.8418 1328.1547 1343.7778 1370.2555 1381.4066 1387.8992 1406.1246 1426.3716 1432.3446 1440.6769 1447.9794 1473.4913 1502.6576 1569.8194 1606.0731 2970.4136 2981.5585 2996.8013 2999.3577 3066.0397 3081.8990 3094.5358 3138.0391 3151.0182 3162.7586 3164.4311 3175.1795 3461.5557 3476.4401 3625.8297 6.0861 6.1436 6.1030 6.5844 6.8991 7.9563 3.9611 2.3932 5.2639 3.4749 1.9745 4.7220 5.2028 5.2800 5.0122 5.5854 4.6338 7.0959 7.9757 4.0001 3.2064 5.6724 8.2003 4.8916 5.5654 1.2495 2.1367 1.3974 4.0768 5.3465 3.1451 6.6597 7.4896 4.9561 2.3657 1.1984 1.6268 1.4072 5.3349 1.4050 2.0269 2.4161 7.7913 1.3847 5.6548 4.7467 1.3244 5.8945 2.5001 4.1451 2.9845 3.5694 2.8365 2.0594 1.7075 3.3083 1.1263 1.1138 1.2002 1.2269 1.2385 2.6640 1.1889 1.3602 1.3344 1.2559 1.2291 1.1717 1.2456 1.3350 5.0288 1.4652 1.4369 1.4848 2.4564 1.2043 2.4167 1.0774 10.1982 6.3616 7.0783 1.0828 1.0826 1.0581 1.0843 1.0979 1.0975 1.0714 1.0858 1.0901 1.0699 1.0933 1.1003 1.0648 1.0648 1.0671 0.0035 0.0049 0.0156 0.0242 0.0456 0.0776 0.0538 0.0412 0.1061 0.0807 0.0475 0.1468 0.2126 0.2340 0.2481 0.3470 0.2965 0.5221 0.6826 0.3717 0.3569 0.6940 1.1569 0.7042 0.8583 0.2083 0.3883 0.2636 0.7927 1.1439 0.7755 1.6933 2.0723 1.4705 0.7596 0.4021 0.5750 0.5419 2.3135 0.6222 0.9043 1.2578 4.0966 0.7374 3.1015 2.6983 0.7618 3.4784 1.5191 2.6239 1.9383 2.3826 1.9375 1.4324 1.2619 2.5012 0.9094 0.9134 1.0125 1.0665 1.0888 2.3796 1.1096 1.3000 1.2898 1.2451 1.2558 1.2178 1.3252 1.4769 5.6540 1.6629 1.6738 1.7799 2.9692 1.4727 2.9854 1.3783 13.5674 9.2367 10.7574 5.6289 5.6701 5.5987 5.7474 6.0808 6.1419 6.0449 6.2994 6.3772 6.3055 6.4504 6.5360 7.5172 7.5818 8.2654 0.9855 0.8773 4.4218 0.7846 0.4381 5.9006 15.8185 57.0501 2.3820 15.3291 70.3595 23.4346 12.9526 7.8429 15.4403 2.6798 9.7895 3.3617 1.6788 3.5971 14.5686 3.4303 1.4134 9.9206 4.8448 223.0818 10.5587 109.2859 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