Gaussian 09 GINC-KIMIK2153 CBGUSER 000113547 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1140999999999 0 1 AuxInfo=1/0/N:12,9,7,8,10,11,13,14,17,15,16,6,1,2,3,5,4/rA:41OOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s1;s2s10;s9;s2;s3s13;s3s4;s4s5;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5519.inp" -scrdir="/scratch/" chk=000113547.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000113547 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 16 16 16 16 16 16 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 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 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 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 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 8 10 11 13 14 15 15 16 16 17 17 41 8 9 18 19 20 21 12 22 23 11 24 25 26 27 28 29 30 14 31 32 33 34 35 36 37 38 39 40 1.4209 1.4224 1.4208 1.4224 1.4213 1.4267 1.4282 1.4283 1.4266 1.4241 1.4205 0.9722 1.522 1.526 1.0974 1.0973 1.0963 1.0963 1.5202 1.0961 1.0962 1.5165 1.0955 1.0963 1.0961 1.0956 1.0948 1.0946 1.0947 1.5165 1.0962 1.0956 1.096 1.0954 1.0961 1.0961 1.0957 1.0959 1.0941 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 8 11 14 15 16 17 8 8 8 9 9 18 1 1 1 7 7 20 7 7 7 12 12 22 1 1 1 11 11 24 2 2 2 10 10 26 9 9 9 28 28 29 2 2 2 14 14 31 3 3 3 13 13 33 3 3 3 4 4 35 4 4 4 5 5 37 5 5 5 6 6 39 1 2 3 4 5 6 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 13 15 16 17 41 9 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 4 35 36 35 36 36 5 37 38 37 38 38 6 39 40 39 40 40 111.4913 111.5001 112.2288 112.9892 112.9321 107.1989 111.6748 109.383 109.2419 110.2795 110.2472 105.8404 108.8488 109.5784 109.5169 109.9733 110.0729 108.8384 111.5011 109.8501 109.8901 109.242 109.0407 107.2138 109.0404 109.8599 108.9223 109.9426 109.6715 109.3862 109.0466 108.9099 109.9381 109.731 109.8356 109.3628 111.0128 110.267 110.9887 108.0752 108.3067 108.0841 109.0519 108.9225 109.8519 109.6933 109.9227 109.3808 109.0397 108.8524 109.9717 109.8772 109.6806 109.4038 114.0394 107.9894 110.194 109.7068 108.0447 106.6157 114.0221 108.9683 108.4077 108.0071 110.2117 106.9893 112.7915 107.9363 111.1996 108.0121 109.1273 107.5851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 13 13 13 11 11 11 15 15 15 14 14 14 16 16 16 15 15 15 17 17 17 16 16 16 41 41 41 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 8 8 8 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 7 20 21 11 24 25 10 26 27 14 31 32 13 33 34 4 35 36 3 35 36 5 37 38 4 37 38 6 39 40 5 39 40 1 20 21 1 20 21 1 20 21 12 22 23 12 22 23 12 22 23 28 29 30 28 29 30 28 29 30 2 26 27 2 26 27 2 26 27 3 33 34 3 33 34 3 33 34 179.995 -59.7067 59.6123 179.039 -60.4108 59.3849 -179.9977 60.2796 -59.527 179.0472 59.3597 -60.4248 179.9957 60.134 -59.7076 -81.3774 156.4109 40.3215 -77.7229 43.541 159.399 61.4446 -59.2905 -175.3956 77.6899 -161.0402 -44.4839 84.6044 -156.1502 -38.3652 85.2458 -33.9557 -150.6367 -179.3527 60.5932 -59.3137 58.2892 -61.7649 178.3282 -57.1331 -177.1872 62.9059 178.2347 -60.5136 57.21 -59.9226 61.3291 179.0526 56.5942 177.8459 -64.4306 -60.3434 179.9115 60.1708 178.0516 58.3065 -61.4341 61.1757 -58.5694 -178.3101 -60.8814 58.3317 178.585 178.6192 -62.1677 58.0856 58.3075 177.5206 -62.226 -60.878 58.3481 178.6463 58.3311 177.5573 -62.1445 178.6375 -62.1364 58.1618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 9867 LenP2D= 30551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.22D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00369 0.00385 0.00457 0.00507 0.00641 0.00735 0.00832 0.01025 0.01132 0.01357 0.01421 0.01579 0.01907 0.02602 0.03621 0.03667 0.04248 0.04901 0.04963 0.05458 0.05548 0.05562 0.05631 0.05708 0.05908 0.05917 0.06029 0.06086 0.06116 0.06368 0.07506 0.08318 0.08389 0.08680 0.08975 0.09139 0.09629 0.09846 0.10355 0.11120 0.11151 0.11269 0.11392 0.11451 0.11955 0.12159 0.12233 0.12320 0.12919 0.13525 0.13678 0.13752 0.13781 0.14107 0.14827 0.15243 0.15990 0.16009 0.16048 0.16129 0.16685 0.21742 0.21924 0.22021 0.22093 0.22181 0.22729 0.23575 0.23875 0.24563 0.24898 0.26349 0.27651 0.29112 0.29917 0.30400 0.30585 0.31291 0.31560 0.32890 0.33976 0.34010 0.34033 0.34065 0.34098 0.34109 0.34113 0.34122 0.34133 0.34149 0.34155 0.34172 0.34192 0.34206 0.34218 0.34250 0.34276 0.34287 0.34301 0.34573 0.34866 0.35571 0.36838 0.37927 0.40657 0.41059 0.41729 0.42031 0.42141 0.42238 0.42264 0.42887 0.47005 0.48397 0.52977 0.74662 RFO step: Lambda=-7.19217545D-08. 1 2 3 0.00175311 0.00000316 0.00000000 0.00000093 0.00000002 0.00000002 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 A72 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 2.78197 2.76543 2.76985 2.76455 2.79450 2.73336 2.76856 2.76476 2.74192 2.77511 2.75019 1.87417 2.89374 2.92237 2.09203 2.09326 2.10140 2.10762 2.91782 2.09575 2.09679 2.87829 2.10423 2.09812 2.10098 2.10467 2.09072 2.08941 2.09039 2.87455 2.10188 2.10446 2.09044 2.10001 2.08527 2.09469 2.08976 2.08676 2.08817 2.07758 1.96734 1.97748 1.96835 2.02438 2.00626 1.90618 1.96180 1.89509 1.90146 1.91873 1.91868 1.86539 1.87778 1.90937 1.92132 1.93833 1.92646 1.89074 1.96421 1.90823 1.91001 1.91148 1.90990 1.85692 1.89312 1.92144 1.93338 1.91690 1.90611 1.89291 1.88218 1.92861 1.92220 1.91311 1.92077 1.89706 1.93650 1.94586 1.93559 1.88267 1.87813 1.88246 1.88131 1.93430 1.92239 1.92484 1.90611 1.89485 1.89248 1.92064 1.90713 1.90751 1.92190 1.91408 1.95497 1.83660 1.93955 1.94831 1.82887 1.95864 1.99985 1.93197 1.81454 1.81355 1.95300 1.95530 1.95146 1.80046 1.95652 1.96332 1.85176 1.94326 -3.10957 -1.00214 1.07362 2.74566 -1.43969 0.65386 3.11589 1.02516 -1.07101 -3.04907 1.12623 -0.97096 2.80614 0.72062 -1.38200 -1.15456 3.00850 0.88450 -1.72084 0.33371 2.45774 0.84417 -1.19941 2.98114 1.20111 -2.97188 -0.85889 1.25235 -2.91707 -0.82464 1.07287 -0.94360 -3.07232 -3.13102 1.06304 -1.03428 1.02555 -1.06357 3.12229 -1.00002 -3.08914 1.09672 -3.13933 -1.01110 1.01638 -1.02622 1.10201 3.12949 1.02264 -3.13231 -1.10483 -1.04294 3.14137 1.04338 3.11386 1.01498 -1.08301 1.08460 -1.01427 -3.11226 -1.35058 0.74991 2.83541 2.83195 -1.35074 0.73476 0.75817 2.85867 -1.33902 -1.30127 0.79247 2.89611 0.81253 2.90627 -1.27327 2.89346 -1.29598 0.80766 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00009 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00002 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0.00003 0.00001 -0.00017 0.00015 0.00001 -0.00003 0.00002 -0.00009 -0.00004 0.00005 0.00003 0.00003 0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00008 -0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00013 0.00002 -0.00005 -0.00010 -0.00002 0.00002 0.00010 -0.00008 -0.00013 0.00005 0.00010 -0.00004 0.00001 -0.00018 0.00016 -0.00001 -0.00003 0.00005 0.00002 0.00001 -0.00015 -0.00005 -0.00003 0.00021 -0.00109 -0.00120 -0.00125 0.00244 0.00264 0.00251 -0.00020 -0.00022 -0.00018 0.00123 0.00125 0.00128 -0.00100 -0.00097 -0.00098 -0.00011 -0.00018 -0.00001 0.00039 0.00039 0.00043 -0.00143 -0.00130 -0.00135 0.00099 0.00077 0.00080 -0.00054 -0.00059 -0.00042 0.00041 0.00042 0.00021 -0.00247 -0.00228 -0.00236 -0.00248 -0.00229 -0.00237 -0.00240 -0.00221 -0.00229 -0.00062 -0.00062 -0.00066 -0.00066 -0.00066 -0.00070 -0.00079 -0.00079 -0.00083 0.00000 0.00002 0.00002 0.00001 0.00003 0.00003 0.00004 0.00006 0.00006 0.00003 -0.00004 0.00005 -0.00010 -0.00016 -0.00007 -0.00016 -0.00023 -0.00013 0.00014 0.00019 0.00013 0.00011 0.00016 0.00010 0.00007 0.00012 0.00006 2.78196 2.76537 2.76995 2.76456 2.79451 2.73361 2.76828 2.76487 2.74203 2.77513 2.75032 1.87416 2.89371 2.92240 2.09206 2.09325 2.10139 2.10762 2.91779 2.09574 2.09680 2.87832 2.10427 2.09811 2.10095 2.10465 2.09071 2.08941 2.09039 2.87459 2.10187 2.10445 2.09043 2.10000 2.08525 2.09468 2.08974 2.08673 2.08818 2.07755 1.96704 1.97764 1.96830 2.02447 2.00617 1.90621 1.96181 1.89503 1.90161 1.91876 1.91864 1.86529 1.87786 1.90919 1.92132 1.93828 1.92655 1.89077 1.96426 1.90821 1.91002 1.91147 1.90990 1.85689 1.89315 1.92145 1.93321 1.91705 1.90612 1.89288 1.88220 1.92852 1.92216 1.91317 1.92080 1.89710 1.93651 1.94585 1.93563 1.88265 1.87811 1.88244 1.88139 1.93425 1.92242 1.92482 1.90610 1.89483 1.89260 1.92066 1.90708 1.90741 1.92188 1.91410 1.95507 1.83653 1.93941 1.94836 1.82897 1.95860 1.99986 1.93179 1.81470 1.81354 1.95297 1.95535 1.95149 1.80047 1.95637 1.96327 1.85173 1.94347 -3.11066 -1.00334 1.07236 2.74810 -1.43705 0.65637 3.11569 1.02494 -1.07119 -3.04783 1.12748 -0.96968 2.80514 0.71965 -1.38298 -1.15467 3.00832 0.88450 -1.72046 0.33410 2.45817 0.84274 -1.20071 2.97978 1.20210 -2.97111 -0.85809 1.25180 -2.91766 -0.82506 1.07328 -0.94318 -3.07210 -3.13349 1.06077 -1.03664 1.02307 -1.06586 3.11992 -1.00243 -3.09135 1.09443 -3.13995 -1.01172 1.01572 -1.02688 1.10135 3.12879 1.02185 -3.13311 -1.10566 -1.04294 3.14139 1.04340 3.11387 1.01501 -1.08298 1.08464 -1.01421 -3.11220 -1.35055 0.74987 2.83547 2.83186 -1.35090 0.73469 0.75801 2.85844 -1.33915 -1.30113 0.79266 2.89625 0.81265 2.90643 -1.27316 2.89353 -1.29587 0.80772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000013 0.006621 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.654352e-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 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 8 10 11 13 14 15 15 16 16 17 17 41 8 9 18 19 20 21 12 22 23 11 24 25 26 27 28 29 30 14 31 32 33 34 35 36 37 38 39 40 1.4722 1.4634 1.4657 1.4629 1.4788 1.4464 1.4651 1.4631 1.451 1.4685 1.4553 0.9918 1.5313 1.5465 1.1071 1.1077 1.112 1.1153 1.544 1.109 1.1096 1.5231 1.1135 1.1103 1.1118 1.1137 1.1064 1.1057 1.1062 1.5211 1.1123 1.1136 1.1062 1.1113 1.1035 1.1085 1.1059 1.1043 1.105 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 8 11 14 15 16 17 8 8 8 9 9 18 1 1 1 7 7 20 7 7 7 12 12 22 1 1 1 11 11 24 2 2 2 10 10 26 9 9 9 28 28 29 2 2 2 14 14 31 3 3 3 13 13 33 3 3 3 4 4 35 4 4 4 5 5 37 5 5 5 6 6 39 1 2 3 4 5 6 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 13 15 16 17 41 9 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 4 35 36 35 36 36 5 37 38 37 38 38 6 39 40 39 40 40 112.7201 113.3014 112.7784 115.9884 114.9502 109.216 112.4026 108.5805 108.9458 109.935 109.9321 106.8792 107.589 109.3988 110.0834 111.0581 110.3778 108.3311 112.541 109.3337 109.4356 109.5196 109.4291 106.3934 108.4677 110.0902 110.7745 109.83 109.2122 108.4557 107.8411 110.5011 110.1342 109.6132 110.0522 108.6937 110.9535 111.4893 110.9014 107.8689 107.6088 107.8568 107.7913 110.8273 110.1447 110.2853 109.2122 108.567 108.4309 110.0447 109.2706 109.2922 110.1169 109.6686 112.0115 105.2297 111.1277 111.6298 104.7865 112.2218 114.583 110.6937 103.9653 103.9085 111.8987 112.0304 111.8107 103.1587 112.1005 112.4901 106.0979 111.3408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 8 13 13 13 11 11 11 15 15 15 14 14 14 16 16 16 15 15 15 17 17 17 16 16 16 41 41 41 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 8 8 8 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 7 20 21 11 24 25 10 26 27 14 31 32 13 33 34 4 35 36 3 35 36 5 37 38 4 37 38 6 39 40 5 39 40 1 20 21 1 20 21 1 20 21 12 22 23 12 22 23 12 22 23 28 29 30 28 29 30 28 29 30 2 26 27 2 26 27 2 26 27 3 33 34 3 33 34 3 33 -178.1655 -57.4183 61.5138 157.3149 -82.4882 37.4636 178.5271 58.7376 -61.3642 -174.6988 64.5283 -55.6319 160.7798 41.2883 -79.183 -66.1512 172.3742 50.6784 -98.597 19.1201 140.8182 48.3676 -68.7212 170.8066 68.8184 -170.2765 -49.2107 71.7541 -167.1357 -47.2482 61.4712 -54.0641 -176.0308 -179.3945 60.9079 -59.26 58.7595 -60.9381 178.894 -57.2972 -176.9948 62.8373 -179.8706 -57.932 58.234 -58.798 63.1406 179.3066 58.5932 -179.4683 -63.3023 -59.7561 179.9873 59.7815 178.4108 58.1542 -62.0517 62.143 -58.1136 -178.3195 -77.3825 42.9669 162.4571 162.2589 -77.3917 42.0984 43.4402 163.7896 -76.7202 -74.5571 45.4053 165.9351 46.5548 166.5173 -72.9529 165.7833 -74.2543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:12,9,7,8,10,11,13,14,17,15,16,6,1,2,3,5,4/rA:41OOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s1;s2s10;s9;s2;s3s13;s3s4;s4s5;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.797855 0.000000 5.298722 2.798156 0.000000 6.308377 4.502980 2.394849 0.000000 5.058880 3.924537 2.871352 2.394631 0.000000 4.618586 4.827831 4.856163 4.033261 2.369243 0.000000 2.394365 4.965197 7.063792 7.397889 6.039488 4.596259 0.000000 1.420920 4.100942 6.389354 7.137581 5.572939 4.615797 1.522026 0.000000 3.756148 6.374456 8.365638 8.538549 6.980806 5.223347 1.526028 2.522105 0.000000 1.422389 2.392606 4.965175 6.427340 5.087535 5.199342 3.682702 2.350129 4.870894 0.000000 2.393793 1.420791 4.101153 5.906656 5.069781 5.706491 4.783059 3.679028 6.135930 1.516468 0.000000 4.912049 7.406259 9.254252 9.133804 7.801855 5.814083 2.518028 3.872785 1.520234 6.169512 7.299043 0.000000 4.108765 1.422397 2.392889 4.384209 4.506056 5.790583 6.234621 5.468094 7.691603 3.679567 2.350152 8.631699 0.000000 4.976430 2.393957 1.421290 3.066046 3.850538 5.384491 6.798122 6.234778 8.222525 4.781794 3.679089 9.024204 1.516451 0.000000 6.411122 4.115597 1.426666 1.428228 2.894398 4.964850 7.902412 7.400879 9.136491 6.238507 5.473910 9.891468 3.689948 2.364239 0.000000 6.193164 4.805209 3.047724 1.428307 1.426606 3.085433 7.066847 6.780993 8.026782 6.315197 6.103535 8.670716 5.055408 4.002541 2.381875 0.000000 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2.633048 0.991767 5.532998 4.539326 5.696212 4.752513 5.507686 7.005904 6.071796 5.986596 5.326251 3.419694 2.012886 5.555142 6.532186 3.461490 4.883727 4.888317 5.972395 5.401285 3.703290 6.457473 5.899562 7.845002 7.375256 7.050548 6.426501 6.965609 5.677218 7.056040 5.313741 6.338081 4.069022 3.133428 2.378391 2.884516 0.000000 0.5042242 0.2081096 0.1749198 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= 212 212 212 213 213 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 9901 LenP2D= 30558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.81D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 209 209 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -883.387528910303 -883.461024186285 -0.073495275983 -883.695076800344 -0.234052614059 -883.704824609025 -0.009747808680 -883.709593685896 -0.004769076871 -883.709843762184 -0.000250076289 -883.709851503641 -0.000007741456 -883.709752682247 0.000098821394 -883.709752686706 -0.000000004459 -883.709753028941 -0.000000342235 -883.709753065597 -0.000000036656 -883.709753074111 -0.000000008514 -883.709753074356 -0.000000000245 -883.709753074434 -0.000000000077 -883.709753074438 -0.000000000005 -883.709753074 15 8.808904190759e+02 -4.756369260504e+03 1.649107958150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290341004. IVT= 165128 IEndB= 165128 NGot= 2818572288 MDV= 2533482905 LenX= 2533482905 LenY= 2533434940 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83891218e-01 1.15050201e+00 4.06101991e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 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 1 1 1 1 1 1 0.008393942 0.001366683 -0.025633397 -0.003724268 -0.026920780 0.002262929 0.010038540 -0.002171947 0.025369319 -0.003613206 -0.001928912 -0.023330753 0.008147802 0.001706279 0.017636322 -0.004375560 -0.020488860 -0.012955257 0.002712249 0.002432993 0.002268906 -0.010465869 -0.009810435 -0.006899083 0.001396534 0.000647014 -0.002444428 0.013426259 0.004915046 0.001588883 -0.013371561 0.001345345 0.001958139 -0.004564781 -0.003967080 -0.000083016 0.012746504 -0.004084406 -0.000331061 -0.014898261 0.007331674 -0.011792245 0.013751887 0.005377812 0.008015625 0.002660809 -0.018869020 0.007979700 -0.013314506 0.023425516 -0.007648836 0.004953320 -0.004421265 -0.000890238 -0.002277476 0.004895430 -0.004009878 0.000806259 -0.007207072 0.011458861 -0.009851931 0.006079124 0.006669683 0.001872112 -0.003984537 0.007062625 -0.004747231 0.005364552 0.004484183 -0.005345447 0.009686388 0.006823894 0.004518208 -0.003071441 0.011183533 -0.005715691 0.009432551 -0.006613267 0.002470832 0.009359159 0.008537601 -0.002060044 0.003410800 -0.005928791 -0.006357004 -0.004661239 0.000191620 0.003973323 -0.004747712 -0.003551994 0.007983582 0.008571386 0.005092828 0.000324828 0.007708405 -0.010360599 -0.004721031 -0.002152526 -0.008879830 0.007516561 0.006319297 -0.007818113 -0.001153203 0.000230594 0.011368610 0.002462765 -0.001584135 -0.011909624 0.003120220 0.002153162 0.011043508 -0.001747105 -0.002379883 -0.010317379 0.005343301 0.011220214 0.002809769 0.001410976 -0.004770225 -0.005891954 -0.007726637 -0.005757950 0.013483205 0.026920780 0.008835308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.736407281846 -883.736447401032 -0.000040119185 -883.736511558940 -0.000064157908 -883.736510159416 0.000001399524 -883.736512203608 -0.000002044192 -883.736512207179 -0.000000003572 -883.736512219571 -0.000000012392 -883.736512220105 -0.000000000534 -883.736512220197 -0.000000000091 -883.736512220165 0.000000000031 -883.736512220 10 8.796112515953e+02 -4.733566910941e+03 1.638816690258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290341004. IVT= 165128 IEndB= 165128 NGot= 2818572288 MDV= 2533482905 LenX= 2533482905 LenY= 2533434940 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= 23871 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 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 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0.10744 1.17441 0.81416 0.74776 0.59754 0.83311 0.83251 0.92254 0.05791 0.10823 0.15171 1.17427 0.81437 0.72551 0.68264 0.90311 0.91257 0.88287 0.20528 0.22043 0.16699 1.17440 0.81417 0.74737 0.59948 0.79929 0.89213 0.90037 0.05407 0.11458 0.14201 1.17440 0.81416 0.74562 0.62283 0.89700 0.88743 0.80832 0.13873 0.08287 0.10511 1.17454 0.81422 0.76971 0.56178 0.80144 0.71972 0.99701 0.10869 0.04699 0.19418 1.17457 0.81413 0.77035 0.56576 0.99121 0.81897 0.70103 0.20434 0.09534 0.08230 1.17456 0.81419 0.77169 0.58087 0.66702 0.81707 1.02872 0.05367 0.09160 0.24580 0.51157 0.27950 0.51201 0.28999 0.51188 0.26143 0.51554 0.31972 0.51362 0.28902 0.51403 0.29823 0.51347 0.30501 0.51182 0.27378 0.51064 0.28151 0.51313 0.31081 0.51090 0.27945 0.51148 0.27557 0.51077 0.27680 0.51094 0.28513 0.51218 0.30531 0.50777 0.25084 0.51343 0.29787 0.51491 0.26157 0.51718 0.28041 0.51739 0.26703 0.51407 0.25207 0.51814 0.27626 0.50764 0.18579 0.48696 0.16671 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O 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 H H H H H H -0.274183 -0.281203 -0.257142 -0.265993 -0.274474 -0.456462 -0.369116 -0.263891 -0.347968 -0.264547 -0.239889 -0.688041 -0.237881 -0.276476 -0.188285 -0.217988 -0.245179 0.208929 0.197996 0.226687 0.164742 0.197365 0.187744 0.181520 0.214401 0.207846 0.176066 0.209650 0.212953 0.212424 0.203928 0.182510 0.241398 0.188703 0.223514 0.202413 0.215574 0.233858 0.205602 0.306568 0.346324 0.00000 3.00922308e-01 2.26813057e-01 4.39041974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7649 0.5765 1.1159 1.4706 -100.9008 -93.4792 -98.6629 1.8848 -8.9923 -2.4525 -3.2199 4.2018 -0.9819 1.8848 -8.9923 -2.4525 60.9597 -3.6358 10.0102 31.7697 -19.2545 -19.8830 12.3171 -0.1753 9.5550 -9.6299 -5651.5234 -1819.1624 -797.0821 -143.7578 -280.1485 -59.7705 20.2192 -199.1154 5.4785 -1282.2586 -1126.7328 -443.9383 3.0443 -79.1042 11.7120 0 -883.7365122 5.344E-9 1.946E-5 -2.3938904,3.1239372,-0.7300468,1.4012931,-6.6855638,-1.82338 C01 [X(C11H24O6)] 0.3009223 0.2268131 0.439042 @ 0.000039784 -0.000011787 -0.000006454 0.000022653 0.000002591 -0.000008666 0.000014897 0.000024951 -0.000005620 0.000036091 0.000002330 0.000014876 -0.000000575 0.000055351 0.000067623 -0.000046626 -0.000035339 0.000007185 0.000000272 0.000003979 0.000029509 -0.000026798 -0.000005827 0.000016063 -0.000002918 -0.000008100 -0.000011707 -0.000009113 0.000015912 0.000000528 -0.000023996 0.000012814 0.000020618 -0.000002251 0.000004580 0.000009540 -0.000007302 -0.000022553 -0.000022400 0.000002328 0.000013657 0.000007932 -0.000020557 -0.000049100 -0.000001145 -0.000022493 -0.000043583 -0.000111848 0.000053315 0.000045289 -0.000006877 0.000002740 0.000014042 -0.000006032 -0.000003485 -0.000008786 -0.000002549 -0.000003058 0.000007788 -0.000003388 0.000004348 0.000010293 -0.000004528 -0.000005736 0.000004638 -0.000002629 0.000002851 0.000002073 0.000005878 -0.000008079 -0.000005003 0.000006567 -0.000002451 0.000003468 -0.000015561 0.000006199 -0.000006880 -0.000000598 0.000005283 -0.000004548 -0.000006159 0.000002005 -0.000001534 0.000003160 -0.000001639 0.000003812 -0.000000239 -0.000005417 -0.000000097 0.000000168 0.000003407 -0.000006104 -0.000002466 0.000003900 0.000002686 0.000001093 -0.000001721 0.000004105 0.000000401 -0.000000910 -0.000001313 -0.000000740 -0.000000142 -0.000009848 -0.000005647 -0.000001019 0.000005531 0.000004273 -0.000002120 0.000002855 -0.000001132 0.000000785 0.000001478 0.000021602 0.000002062 -0.000011443 0.000012059 0.000007340 -0.000019766 -0.000000614 -0.000011855 0.000007388 -0.000002076 228.1140999999999 AuxInfo=1/0/N:12,9,7,8,10,11,13,14,17,15,16,6,1,2,3,5,4/rA:41OOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s1;s2s10;s9;s2;s3s13;s3s4;s4s5;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000113547 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C11H24O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1140999999999 0 1 AuxInfo=1/0/N:12,9,7,8,10,11,13,14,17,15,16,6,1,2,3,5,4/rA:41OOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s1;s2s10;s9;s2;s3s13;s3s4;s4s5;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17008.inp" -scrdir="/scratch/" chk=000113547-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000113547 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 16 16 16 16 16 16 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 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 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 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| 0.000173 0.000048 0.087525 0.027002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.772217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.4024608884 218 504 218 69 69 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:12,9,7,8,10,11,13,14,17,15,16,6,1,2,3,5,4/rA:41OOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s1;s2s10;s9;s2;s3s13;s3s4;s4s5;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.993362 0.000000 5.768631 2.966546 0.000000 6.009375 4.082081 2.413920 0.000000 5.895335 4.314682 3.254982 2.451947 0.000000 4.272105 4.051541 4.676082 3.879018 2.421296 0.000000 2.423751 5.032702 7.375075 6.850840 6.863191 4.850316 0.000000 1.472154 4.083678 6.541081 6.315539 5.935451 3.870048 1.531301 0.000000 3.822047 6.341630 8.452978 7.601271 7.415616 5.219306 1.546452 2.557618 0.000000 1.463401 2.415844 5.197544 5.874191 5.391646 4.019428 3.760598 2.443958 4.996898 0.000000 2.423547 1.465743 4.319281 5.505716 5.417088 4.694771 4.805983 3.724734 6.187228 1.523126 0.000000 4.993588 7.451683 9.472477 8.452203 8.573830 6.512447 2.570268 3.935092 1.544045 6.308449 7.360679 0.000000 4.289931 1.462937 2.433734 4.148146 4.870429 5.211454 6.278728 5.472800 7.635899 3.756045 2.446429 8.628427 0.000000 5.150639 2.411221 1.478783 2.966693 4.295527 5.146253 6.761965 6.111200 7.988234 4.815098 3.752433 8.879282 1.521147 0.000000 6.574343 4.082978 1.446431 1.465059 2.916021 4.746559 7.811330 7.123183 8.716050 6.185871 5.512375 9.638065 3.720854 2.436233 0.000000 6.210678 4.670610 3.326912 1.463051 1.450961 3.051958 6.869346 6.229823 7.385786 6.005637 5.951505 8.339067 5.069875 4.146743 2.483021 0.000000 4.543209 3.308392 3.374285 3.072489 1.468523 1.455337 5.679379 4.602388 6.332178 3.976653 4.192142 7.603852 4.219578 4.076861 3.578915 2.461604 0.000000 2.639482 4.720603 6.831378 6.160607 6.525632 4.771894 1.107056 2.156568 2.187354 4.005246 4.769406 2.812179 5.830785 6.129260 7.166295 6.327175 5.479178 0.000000 2.633306 5.432006 7.987423 7.676864 7.786717 5.831308 1.107708 2.161792 2.187803 4.022130 4.980028 2.810786 6.595358 7.232181 8.542454 7.815556 6.552494 1.778964 0.000000 2.119263 3.939445 6.014811 5.561014 4.982064 2.808119 2.192066 1.112012 2.833701 2.681349 3.902585 4.265872 5.358760 5.795950 6.451878 5.297661 3.700005 2.516945 3.097180 0.000000 2.130437 4.800137 7.334039 7.233749 6.568860 4.384223 2.185905 1.115306 2.811471 2.725551 4.184432 4.248411 6.215897 6.986868 7.984349 7.031984 5.177938 3.090610 2.527027 1.805714 0.000000 4.131548 6.284919 8.092042 7.019639 6.703050 4.502283 2.181067 2.786096 1.109026 5.139306 6.327194 2.181360 7.594235 7.790193 8.213929 6.644865 5.734977 2.538330 3.099798 2.605285 3.136822 0.000000 4.128585 6.835516 9.088382 8.380500 7.933764 5.610303 2.182796 2.790291 1.109576 5.152833 6.488080 2.180600 8.196243 8.684583 9.437391 8.072797 6.765880 3.100657 2.541519 3.168086 2.583481 1.776428 0.000000 2.121539 3.369001 6.122439 6.933619 6.259750 4.799329 4.226773 2.897583 5.370483 1.113512 2.170370 6.707203 4.584944 5.777579 7.179502 6.996873 4.819217 4.692871 4.304522 3.317094 2.748434 5.625438 5.306415 0.000000 2.127640 2.527016 4.856353 5.344107 4.496379 3.039734 4.013022 2.562866 5.024835 1.110280 2.160001 6.437759 3.944471 4.775394 5.717610 5.249335 3.040174 4.242133 4.527057 2.334508 2.835498 4.933039 5.179521 1.804270 0.000000 2.542648 2.127424 4.934973 6.115795 6.349613 5.596804 4.816452 4.001981 6.306111 2.166294 1.111788 7.322229 2.713106 4.067967 6.125796 6.724874 5.169142 4.729194 4.769954 4.417388 4.488417 6.608884 6.639444 2.624203 3.069193 0.000000 3.376491 2.124308 4.490973 6.024608 5.696015 5.196707 5.789526 4.589162 7.118565 2.173393 1.113746 8.356824 2.728799 4.133792 5.806924 6.419016 4.524298 5.837051 5.938151 4.719726 4.868766 7.235523 7.317841 2.403417 2.616187 1.808382 0.000000 5.143334 7.772673 9.998298 9.167810 9.361789 7.302085 2.834538 4.258467 2.197705 6.512610 7.523081 1.106364 8.908086 9.285651 10.276898 9.163838 8.311244 3.173054 2.623102 4.827772 4.467939 3.107497 2.546087 6.800633 6.811775 7.340504 8.508397 0.000000 5.942177 8.382273 10.294874 9.126024 9.119003 7.007196 3.535352 4.755022 2.203943 7.184281 8.313852 1.105667 9.594326 9.792049 10.375397 8.880124 8.212336 3.828420 3.827570 4.960355 4.938283 2.529221 2.527838 7.542771 7.213224 8.341595 9.281725 1.788082 0.000000 5.146790 7.291877 9.098410 7.937057 8.339371 6.485466 2.833863 4.256315 2.196912 6.502845 7.385311 1.106187 8.355991 8.451944 9.161115 7.928459 7.492112 2.624231 3.170457 4.477175 4.811186 2.545709 3.106513 7.054557 6.626102 7.314148 8.438546 1.785540 1.787802 0.000000 4.963065 2.129416 2.584753 4.720243 5.117708 5.664872 7.118820 6.158859 8.463710 4.141886 2.762986 9.543713 1.112266 2.173519 4.016792 5.535841 4.522600 6.774662 7.416555 6.027799 6.773907 8.409223 8.934664 4.795638 4.270874 3.146305 2.576138 9.815375 10.494258 9.338473 0.000000 4.385105 2.121915 3.388377 4.937040 5.897758 6.058533 6.325281 5.697753 7.773524 4.073712 2.683850 8.639287 1.113635 2.160776 4.572353 5.971111 5.202558 5.837803 6.475399 5.776576 6.454656 7.871222 8.355939 4.826828 4.521575 2.470933 3.059758 8.797286 9.662880 8.337391 1.807244 0.000000 4.781651 2.536553 2.128823 2.537537 4.195898 4.779927 6.063257 5.601486 7.227661 4.742604 3.920387 8.015521 2.156266 1.106213 2.573373 3.775042 3.953734 5.321068 6.586232 5.264540 6.574937 7.008031 8.010940 5.795343 4.697718 4.171179 4.554773 8.458863 8.913634 7.512128 3.075740 2.583893 0.000000 6.067363 3.372440 2.122839 3.614983 5.202325 6.229746 7.654600 7.098401 8.915622 5.773098 4.580021 9.713357 2.170627 1.111279 2.853164 4.930001 5.136017 6.960214 8.052930 6.843873 7.988797 8.756612 9.648091 6.691842 5.824748 4.720303 4.880982 10.073726 10.649716 9.220340 2.603537 2.414513 1.812778 0.000000 7.257211 4.760416 2.036757 2.134452 2.706592 4.914791 8.532358 7.729578 9.357752 6.719030 6.113050 10.357839 4.461339 3.346803 1.103476 2.558755 3.671917 7.966430 9.311149 6.974933 8.508309 8.781049 10.015497 7.646384 6.122820 6.841188 6.263573 11.044871 11.039351 9.933975 4.539289 5.405406 3.622916 3.737233 0.000000 7.236458 4.726282 2.115816 2.050369 3.960769 5.724881 8.398231 7.851357 9.336584 6.962308 6.169288 10.133804 4.113781 2.643979 1.108462 3.281895 4.634377 7.650855 9.079720 7.246148 8.774918 8.872526 10.129589 7.978178 6.606976 6.634262 6.502033 10.742289 10.894342 9.560744 4.459776 4.771822 2.731731 2.640653 1.836173 0.000000 7.310546 5.687205 3.940877 2.122941 2.024740 3.914400 7.908923 7.289256 8.335266 7.066941 6.984077 9.247022 5.958878 4.918149 2.836313 1.105851 3.346718 7.359208 8.877537 6.323575 8.062964 7.530711 9.017887 8.033434 6.271969 7.772839 7.381697 10.115369 9.720825 8.808582 6.333987 6.876166 4.627746 5.565250 2.577547 3.479595 0.000000 5.880740 4.865265 4.099962 2.034629 2.125995 2.728137 6.171278 5.697062 6.540898 5.904884 6.060460 7.416162 5.466999 4.638542 3.360503 1.104265 2.683636 5.610519 7.169502 4.736162 6.528983 5.744273 7.272396 6.909342 5.167667 6.774694 6.673754 8.291194 7.901729 6.982547 6.082527 6.270098 4.037891 5.472549 3.618370 4.045021 1.832598 0.000000 4.854978 3.525835 3.657349 3.920038 2.028901 2.137611 6.258666 4.999408 6.940695 3.978834 4.171504 8.308270 4.398165 4.491990 4.095983 3.329761 1.105013 6.200814 7.057660 4.180859 5.388128 6.401390 7.232588 4.634471 2.986636 5.244693 4.236189 8.962174 8.913098 8.302954 4.442074 5.430792 4.608731 5.521574 3.999936 5.191681 4.052596 3.709348 0.000000 3.863677 2.307032 2.759299 2.739188 2.140118 2.052802 5.195573 4.192510 6.068571 3.384855 3.366625 7.272406 3.231553 3.145600 3.203592 2.677695 1.099406 4.881821 5.982512 3.453410 4.912565 5.613299 6.591638 4.360273 2.672054 4.256389 3.843728 7.892121 7.998170 7.091897 3.696822 4.161371 2.973130 4.241780 3.600606 4.165593 3.708440 2.864911 1.820428 0.000000 5.085188 4.937599 5.352270 4.498272 2.633048 0.991766 5.532997 4.539325 5.696212 4.752513 5.507686 7.005904 6.071795 5.986596 5.326251 3.419694 2.012885 5.555141 6.532185 3.461489 4.883727 4.888316 5.972395 5.401284 3.703289 6.457472 5.899561 7.845002 7.375256 7.050548 6.426500 6.965610 5.677218 7.056040 5.313740 6.338080 4.069022 3.133428 2.378391 2.884516 0.000000 C11H24O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:12,9,7,8,10,11,13,14,17,15,16,6,1,2,3,5,4/rA:41OOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s1;s2s10;s9;s2;s3s13;s3s4;s4s5;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5042242 0.2081096 0.1749198 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= 11325 NPrTT= 56374 LenC2= 9901 LenP2D= 30558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.81D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -883.440874550063 -883.501710420985 -0.060835870922 -883.719252314319 -0.217541893334 -883.730792853999 -0.011540539680 -883.736005362990 -0.005212508991 -883.736370413895 -0.000365050905 -883.736381256122 -0.000010842226 -883.736384890331 -0.000003634209 -883.736504626414 -0.000119736083 -883.736504815972 -0.000000189558 -883.736504827425 -0.000000011453 -883.736504876534 -0.000000049109 -883.736504880359 -0.000000003825 -883.736504880402 -0.000000000042 -883.736504880411 -0.000000000010 -883.736504880 15 8.796111811212e+02 -4.733566814318e+03 1.638816667428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290341372. IVT= 165496 IEndB= 165496 NGot= 2818572288 MDV= 2533482537 LenX= 2533482537 LenY= 2533434572 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187811. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.18D+02 1.48D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.73D+01 5.55D-01. 123 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.01D-02 2.36D-02. 123 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 9.83D-06 2.13D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.62D-10 1.84D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.10D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 549 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.086 6.720 147.867 -6.470 0.091 128.585 214.857 4.756 217.560 -5.033 -2.692 207.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2195.800S Tue Aug 8 17:47:29 2017 -18.77032 -18.76825 -18.76713 -18.76385 -18.75719 -18.74321 -9.98598 -9.98583 -9.97421 -9.94385 -9.94116 -9.94018 -9.93407 -9.92131 -9.88415 -9.87637 -9.87424 -0.97754 -0.95270 -0.93244 -0.91956 -0.91049 -0.89244 -0.71255 -0.69942 -0.66681 -0.64765 -0.62648 -0.60413 -0.56249 -0.55035 -0.53462 -0.53038 -0.50625 -0.47944 -0.45856 -0.45311 -0.45019 -0.43604 -0.43085 -0.41695 -0.41035 -0.40561 -0.38905 -0.38358 -0.38066 -0.36934 -0.36444 -0.36078 -0.34445 -0.34401 -0.33753 -0.32829 -0.32115 -0.30420 -0.29992 -0.28527 -0.28071 -0.27348 -0.26904 -0.26079 -0.25008 -0.24843 -0.24220 -0.23707 -0.22033 -0.21540 -0.20124 -0.18508 0.03953 0.05507 0.06733 0.06958 0.07304 0.07801 0.09210 0.09506 0.10087 0.10667 0.10784 0.12101 0.12310 0.12659 0.13677 0.14180 0.14448 0.15122 0.15576 0.15800 0.16214 0.16769 0.16915 0.17339 0.17739 0.18623 0.18635 0.18840 0.19516 0.19805 0.19847 0.20619 0.20868 0.21667 0.21909 0.22432 0.22876 0.23676 0.25305 0.25544 0.26684 0.27803 0.28344 0.28754 0.29266 0.30062 0.30514 0.31237 0.31457 0.32043 0.32485 0.32933 0.33405 0.34576 0.34906 0.35540 0.36131 0.36891 0.37708 0.38611 0.40399 0.41338 0.41693 0.42377 0.44018 0.45169 0.47474 0.48595 0.49908 0.51229 0.51980 0.54112 0.58413 0.61962 0.64264 0.66650 0.71381 0.71956 0.73797 0.75305 0.77084 0.79999 0.81572 0.84022 0.84792 0.85688 0.87521 0.87828 0.87969 0.89955 0.91105 0.93068 0.93885 0.95225 0.95534 0.97270 0.98667 0.99091 0.99558 1.00368 1.01021 1.01932 1.03241 1.04353 1.05018 1.07438 1.08958 1.09755 1.10220 1.11347 1.11993 1.12477 1.14157 1.14309 1.15993 1.16574 1.18962 1.19537 1.22604 1.24623 1.26887 1.31466 1.32158 1.36096 1.40459 1.43007 1.60695 1.69362 1.71660 1.77518 1.78964 1.80034 22.41926 22.46343 22.48897 22.50317 22.52403 22.53341 22.58385 22.59725 22.62458 22.65404 22.67724 41.47152 41.50759 41.51532 41.53834 41.55354 41.55794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O 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 H H H H H H -0.274225 -0.281210 -0.257102 -0.265990 -0.274442 -0.456471 -0.369144 -0.263816 -0.347992 -0.264568 -0.239918 -0.687999 -0.237809 -0.276484 -0.188363 -0.217977 -0.245190 0.208934 0.198002 0.226674 0.164738 0.197368 0.187749 0.181538 0.214390 0.207831 0.176103 0.209640 0.212943 0.212418 0.203913 0.182490 0.241387 0.188694 0.223572 0.202373 0.215583 0.233873 0.205600 0.306556 0.346330 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 O O O O O O C C C C C C C C C C C -0.274225 -0.281210 -0.257102 -0.265990 -0.274442 -0.110141 0.037791 0.127595 0.037125 0.131360 0.144016 -0.052998 0.148594 0.153597 0.237582 0.231479 0.266966 0.00000 3.31610049e-01 1.74217366e-01 4.40794911e-01 1.58085630e+02 6.71994838e+00 1.47866949e+02 -6.47018919e+00 9.09598958e-02 1.28584771e+02 -10.5119 -5.1113 0.0002 0.0008 0.0010 1.5972 10.7012 15.9903 25.5953 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8478 15.6114 25.5147 40.8032 57.4482 60.6495 74.9255 83.0723 86.0548 100.5228 114.4365 119.2070 126.2987 157.5779 172.7039 207.5668 222.4762 223.5688 246.7599 266.8949 274.7979 298.4381 363.6566 389.2735 411.3629 433.8959 446.9074 526.0035 547.4116 554.1059 583.4929 742.4621 787.8694 797.9637 811.5879 827.1360 831.3953 846.7093 883.5952 901.8481 924.7811 938.1127 943.2290 981.3336 988.2716 1003.6000 1032.2850 1038.7003 1041.8466 1052.2905 1065.3789 1074.6343 1083.2864 1086.3506 1108.6633 1114.7987 1130.2753 1138.3243 1151.8322 1199.7574 1205.4136 1213.2604 1216.8321 1244.6374 1250.1326 1256.2022 1270.7394 1271.9066 1277.0224 1282.7372 1314.4034 1337.1198 1343.0044 1356.9953 1365.1231 1370.6766 1383.0100 1387.3695 1400.9316 1405.0219 1415.3367 1443.4279 1450.3121 1457.5426 1458.8549 1463.2097 1467.4347 1470.3465 1471.7163 1475.3392 1475.4779 1486.2213 1495.9535 2905.0990 2917.4183 2924.3166 2936.4246 2957.0854 2965.6474 2971.9638 2973.1497 2976.9527 2978.9745 2982.2853 2989.7659 2998.2536 2999.6239 3009.3245 3018.8142 3047.4597 3052.9239 3071.2892 3072.3409 3078.4434 3081.7715 3132.2152 3548.6411 4.5484 4.4613 3.4212 1.9555 4.5587 3.8534 3.4081 4.5971 4.1302 3.5308 2.8708 1.9645 4.8540 3.6210 3.7267 3.0223 3.2036 1.1291 2.7325 2.5281 2.9466 2.9391 2.1067 3.2994 1.3148 2.7537 3.5911 3.0034 3.4484 2.7731 5.0480 1.0746 2.3339 3.2082 1.1383 5.9806 3.0715 5.1662 6.9127 1.7244 2.0135 1.2073 3.5951 3.3780 2.8725 2.4384 3.1531 2.9632 3.0233 2.5853 3.7565 2.0499 2.1554 2.3407 2.9029 2.4091 2.3964 1.8159 1.5017 1.1030 1.1447 1.3361 1.1733 1.1330 1.1302 1.1381 1.2665 1.1030 1.1774 1.0886 1.2147 1.2217 1.3353 1.4703 1.1596 1.2258 1.2040 1.2186 1.4379 1.1395 1.5281 1.0960 1.0856 1.0822 1.0838 1.0846 1.0812 1.0725 1.0856 1.0619 1.0445 1.0747 1.0848 1.0599 1.0576 1.0564 1.0595 1.0632 1.0584 1.0983 1.0384 1.0652 1.0962 1.1040 1.0599 1.0961 1.0577 1.1000 1.0609 1.0997 1.1038 1.0997 1.1009 1.1099 1.1099 1.1090 1.0655 0.0003 0.0006 0.0013 0.0019 0.0089 0.0084 0.0113 0.0187 0.0180 0.0210 0.0222 0.0164 0.0456 0.0530 0.0655 0.0767 0.0934 0.0333 0.0980 0.1061 0.1311 0.1542 0.1641 0.2946 0.1311 0.3054 0.4226 0.4896 0.6088 0.5017 1.0126 0.3490 0.8536 1.2036 0.4417 2.4107 1.2509 2.1822 3.1798 0.8263 1.0146 0.6260 1.8845 1.9166 1.6530 1.4470 1.9796 1.8836 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