Gaussian 09 GINC-KIMIK2080 CBGUSER 000278119 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,4,3,6,2,13,8,5,11,14,10,7,9,12,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s6s7;s7;s9;s9;s1s10;s11;s12s13;s1;s2;s2;s3;s3;s5;s5;s4;s4;s6;s6;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19659.inp" -scrdir="/scratch/" chk=000278119.chk nprocshared=4 mem=3GB #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 000278119 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 15 12 15 3 5 16 17 4 18 19 6 22 23 7 20 21 8 24 25 8 9 26 10 11 12 27 13 28 14 14 29 30 31 32 33 1.3791 1.4472 1.5343 1.5366 1.1078 1.1075 1.5342 1.1072 1.1082 1.5377 1.1072 1.1077 1.5054 1.1092 1.1101 1.4988 1.1107 1.1083 1.3417 1.4849 1.0904 1.3956 1.4096 1.4089 1.0871 1.3935 1.0866 1.3996 1.4004 1.0902 1.0827 1.0936 1.0937 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 3 5 5 16 2 2 2 4 4 18 3 3 3 6 6 22 2 2 2 7 7 20 4 4 4 8 8 24 5 5 8 6 6 7 7 7 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 1 1 1 31 31 32 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 16 17 16 17 17 4 18 19 18 19 19 6 22 23 22 23 23 7 20 21 20 21 21 8 24 25 24 25 25 8 9 9 7 26 26 10 11 11 12 27 27 13 28 28 10 14 14 14 29 29 13 30 30 31 32 33 32 33 33 117.8787 113.2435 109.8324 109.0862 109.5296 108.9829 105.8983 113.4178 109.7743 108.9357 109.7844 108.944 105.6869 113.1891 109.1 109.8163 109.0568 109.4641 105.9554 112.3341 109.2362 110.0739 110.4692 109.0527 105.4475 112.5189 109.8477 109.1713 109.5516 109.9271 105.5901 123.7735 115.7142 120.5123 124.2194 115.0336 120.7449 119.9571 119.9562 120.0866 118.6356 121.6121 119.7515 120.054 119.5951 120.3506 112.4238 125.447 122.1291 121.0734 119.7568 119.1698 118.021 121.8593 120.1197 110.3367 110.3423 101.8165 111.9207 111.0031 110.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 5 5 5 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 22 22 22 23 23 23 2 2 20 20 21 21 4 4 24 24 25 25 5 5 9 9 5 5 8 8 7 7 11 11 7 7 10 10 9 9 27 27 9 9 28 28 1 1 10 10 11 11 29 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 15 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 14 31 32 33 4 18 19 4 18 19 4 18 19 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 8 24 25 8 24 25 8 24 25 8 9 8 9 8 9 7 26 7 26 7 26 6 26 6 26 10 11 10 11 12 27 12 27 13 28 13 28 1 14 1 14 14 29 14 29 13 30 13 30 12 30 12 30 179.6986 -0.3841 62.2695 -61.9274 -179.8219 69.0183 -54.1902 -169.4741 -53.7789 -176.9874 67.7288 -169.4328 67.3586 -47.9252 -78.9221 158.1368 42.8045 44.0426 -78.8985 165.7692 159.4711 36.5299 -78.8024 -68.9332 169.4501 53.7288 54.2698 -67.3469 176.9318 169.5638 47.9471 -67.7742 78.7854 -43.5458 -158.8865 -159.5736 78.0951 -37.2456 -44.0719 -166.4031 78.2562 62.0866 -118.0047 -175.6687 4.2401 -60.2204 119.6884 -61.5618 117.9161 60.9364 -119.5857 176.5377 -3.9843 -0.4055 -179.8551 179.6899 0.2403 62.5953 -117.2655 -117.4928 62.6465 -179.9966 0.3386 -0.1361 -179.8009 179.8553 0.0693 -0.0052 -179.7913 -179.8942 0.1854 -0.223 179.8566 0.1062 -179.9047 179.8907 -0.1203 -179.9972 0.0064 -0.0875 179.9161 -0.06 179.9364 179.9509 -0.0527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7327 LenP2D= 24411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.27D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00562 0.00591 0.00871 0.01069 0.01287 0.01331 0.01726 0.01924 0.01969 0.02018 0.02054 0.02059 0.02085 0.02103 0.02131 0.02155 0.02272 0.02810 0.02919 0.03830 0.04296 0.04614 0.04697 0.04746 0.05274 0.05941 0.06122 0.07202 0.07943 0.08558 0.08586 0.08821 0.09631 0.09769 0.09942 0.10592 0.10960 0.12510 0.12657 0.14559 0.15914 0.15945 0.15989 0.16005 0.16014 0.16050 0.16060 0.16255 0.16717 0.21641 0.21725 0.22267 0.23226 0.23551 0.24956 0.25203 0.27428 0.28131 0.28487 0.28515 0.28690 0.30054 0.31307 0.32229 0.32574 0.32663 0.32783 0.32806 0.32837 0.32852 0.32870 0.32880 0.32933 0.33059 0.33950 0.34394 0.34484 0.34777 0.34833 0.35082 0.35253 0.35722 0.37956 0.39797 0.41464 0.43616 0.44974 0.45711 0.45915 0.47725 0.50273 0.55206 RFO step: Lambda=-3.24041522D-07. 1 2 0.00098665 0.00000064 0.00000181 0.00000175 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.65921 2.76534 2.92605 2.94003 2.09422 2.09527 2.92470 2.09968 2.09557 2.94250 2.09551 2.09380 2.89085 2.08717 2.10008 2.86943 2.10214 2.08991 2.58685 2.82564 2.07611 2.67749 2.69939 2.67499 2.06830 2.65815 2.06860 2.67509 2.67562 2.07147 2.06691 2.09344 2.09351 2.07884 2.04903 1.99536 1.91529 1.88418 1.90850 1.89276 1.86292 2.01980 1.89327 1.89786 1.89417 1.89718 1.85471 1.99397 1.88877 1.91734 1.89310 1.90290 1.86313 2.00357 1.90936 1.88419 1.91476 1.89901 1.84615 1.99447 1.88449 1.90030 1.92249 1.90039 1.85666 2.10518 2.07262 2.10523 2.18097 2.03187 2.06941 2.10866 2.11468 2.05984 2.11289 2.11774 2.05214 2.10480 2.08575 2.09199 2.00551 2.17127 2.10640 2.11683 2.08771 2.07852 2.06548 2.12282 2.09483 1.94440 1.94439 1.83577 1.91025 1.91377 1.91393 3.13591 -0.00169 1.07364 -1.06499 -3.13736 1.10300 -1.02981 -3.03981 -1.04836 3.10202 1.09201 -3.07242 1.07796 -0.93205 -1.36756 2.75467 0.75359 0.78746 -1.37350 2.90861 2.81263 0.65167 -1.34941 -1.09368 3.07890 1.05090 1.03865 -1.07196 -3.09995 3.04877 0.93816 -1.08983 1.33097 -0.81453 -2.82345 -2.84400 1.29367 -0.71525 -0.82143 -2.96693 1.30733 1.09185 -2.03102 -3.03325 0.12707 -1.02120 2.13912 -1.09196 2.00215 1.03280 -2.15627 3.06251 -0.12655 0.00942 -3.08376 3.13194 0.03876 0.56378 -2.58149 -2.55908 0.57882 3.12162 0.01177 -0.01640 -3.12625 -3.12253 0.05748 0.01548 -3.08770 -3.13036 0.00740 -0.01935 3.11841 -0.00557 -3.13013 3.09747 -0.02709 3.14030 -0.01179 0.00292 3.13402 -0.00380 -3.13506 3.12086 -0.01041 0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 -0.00006 0.00006 0.00001 0.00000 -0.00008 -0.00009 0.00002 0.00005 0.00001 0.00008 -0.00008 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00008 -0.00001 -0.00008 -0.00004 0.00008 -0.00003 0.00004 -0.00013 0.00009 -0.00003 -0.00002 0.00005 -0.00004 -0.00003 0.00008 0.00003 0.00001 -0.00004 -0.00004 0.00003 0.00000 0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00013 0.00018 0.00004 -0.00003 0.00011 0.00005 -0.00002 0.00021 -0.00004 0.00003 0.00026 -0.00004 -0.00008 0.00021 0.00002 -0.00004 -0.00002 0.00026 0.00005 -0.00006 -0.00007 0.00002 0.00007 0.00017 0.00003 0.00014 -0.00002 0.00002 0.00007 0.00008 0.00008 0.00001 -0.00016 -0.00023 -0.00002 0.00006 0.00005 0.00014 0.00003 -0.00009 -0.00002 0.00001 0.00000 0.00006 0.00003 -0.00023 0.00008 -0.00004 0.00012 0.00002 0.00007 -0.00028 0.00026 -0.00017 -0.00028 0.00015 0.00038 -0.00031 -0.00004 0.00029 -0.00009 0.00004 0.00015 0.00030 -0.00029 -0.00002 -0.00031 0.00037 -0.00007 -0.00007 -0.00024 0.00031 -0.00012 -0.00010 0.00023 -0.00014 -0.00021 0.00037 0.00016 -0.00002 -0.00014 -0.00015 0.00016 -0.00001 0.00025 -0.00010 -0.00014 -0.00001 0.00001 -0.00004 -0.00001 0.00003 0.00002 0.00004 -0.00009 -0.00017 -0.00015 -0.00016 0.00051 0.00058 0.00054 0.00064 0.00070 0.00067 0.00058 0.00065 0.00061 -0.00010 0.00027 -0.00022 -0.00026 0.00011 -0.00038 -0.00013 0.00025 -0.00025 -0.00062 -0.00068 -0.00079 -0.00070 -0.00076 -0.00086 -0.00062 -0.00068 -0.00079 0.00057 0.00094 0.00063 0.00061 0.00097 0.00067 0.00077 0.00114 0.00083 0.00000 0.00001 -0.00009 -0.00008 0.00030 0.00030 -0.00049 -0.00041 -0.00084 -0.00076 -0.00068 -0.00060 0.00026 0.00018 0.00025 0.00017 0.00131 0.00127 0.00132 0.00128 0.00019 -0.00016 0.00023 -0.00012 -0.00038 -0.00084 -0.00042 -0.00088 0.00003 0.00016 0.00036 0.00049 0.00021 0.00033 0.00067 0.00078 -0.00023 -0.00008 -0.00037 -0.00022 0.00018 0.00004 0.00007 -0.00007 0.00006 0.00002 0.00012 0.00005 -0.00007 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00007 -0.00003 -0.00008 -0.00004 -0.00008 -0.00014 -0.00003 -0.00009 0.00009 -0.00004 0.00006 -0.00012 -0.00020 -0.00004 -0.00003 -0.00002 0.00004 -0.00016 -0.00005 0.00000 -0.00004 -0.00003 -0.00002 0.00015 0.00015 -0.00001 -0.00015 0.00007 -0.00022 0.00016 0.00032 -0.00016 -0.00004 -0.00011 -0.00005 0.00002 -0.00016 -0.00009 0.00010 0.00002 -0.00002 0.00018 -0.00033 0.00000 0.00002 0.00000 0.00016 0.00019 -0.00023 -0.00006 0.00007 -0.00003 0.00006 0.00024 -0.00002 0.00014 -0.00011 -0.00021 0.00022 -0.00002 0.00020 -0.00028 0.00008 -0.00001 -0.00008 0.00008 -0.00007 -0.00007 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0.00111 0.00041 0.00032 0.00009 -0.00001 0.00078 0.00069 -0.00149 -0.00173 -0.00210 -0.00235 -0.00165 -0.00190 0.00044 0.00068 0.00054 0.00077 -0.00055 -0.00047 -0.00064 -0.00056 0.00033 0.00010 0.00025 0.00002 -0.00035 -0.00099 -0.00027 -0.00091 0.00011 -0.00003 0.00033 0.00018 0.00006 0.00013 0.00069 0.00075 -0.00034 -0.00033 -0.00019 -0.00017 0.00017 0.00016 0.00011 0.00009 2.65926 2.76540 2.92630 2.94026 2.09419 2.09524 2.92485 2.09971 2.09555 2.94272 2.09545 2.09376 2.89109 2.08706 2.09996 2.86957 2.10201 2.08984 2.58673 2.82599 2.07613 2.67748 2.69921 2.67480 2.06833 2.65829 2.06860 2.67527 2.67544 2.07144 2.06698 2.09349 2.09355 2.07883 2.04901 1.99528 1.91525 1.88409 1.90862 1.89267 1.86311 2.02003 1.89309 1.89783 1.89406 1.89719 1.85476 1.99359 1.88876 1.91739 1.89324 1.90290 1.86339 2.00297 1.90962 1.88404 1.91447 1.89932 1.84672 1.99392 1.88439 1.90066 1.92237 1.90048 1.85704 2.10546 2.07247 2.10510 2.18046 2.03246 2.06932 2.10879 2.11416 2.06023 2.11276 2.11756 2.05245 2.10459 2.08547 2.09251 2.00565 2.17135 2.10617 2.11665 2.08795 2.07846 2.06585 2.12267 2.09462 1.94447 1.94436 1.83567 1.91018 1.91381 1.91403 3.13639 -0.00105 1.07370 -1.06487 -3.13728 1.10280 -1.02989 -3.03985 -1.04864 3.10186 1.09190 -3.07285 1.07765 -0.93231 -1.36757 2.75527 0.75346 0.78744 -1.37291 2.90847 2.81284 0.65250 -1.34931 -1.09357 3.07909 1.05078 1.03860 -1.07192 -3.10023 3.04874 0.93822 -1.09009 1.33186 -0.81305 -2.82255 -2.84329 1.29499 -0.71452 -0.82034 -2.96524 1.30844 1.09226 -2.03070 -3.03316 0.12706 -1.02042 2.13981 -1.09345 2.00042 1.03069 -2.15862 3.06086 -0.12845 0.00986 -3.08308 3.13248 0.03953 0.56324 -2.58196 -2.55973 0.57826 3.12195 0.01187 -0.01615 -3.12623 -3.12288 0.05649 0.01521 -3.08861 -3.13024 0.00737 -0.01902 3.11859 -0.00551 -3.13000 3.09816 -0.02634 3.13996 -0.01212 0.00274 3.13384 -0.00363 -3.13491 3.12096 -0.01032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000028 0.004706 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.002911e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 15 12 15 3 5 16 17 4 18 19 6 22 23 7 20 21 8 24 25 8 9 26 10 11 12 27 13 28 14 14 29 30 31 32 33 1.4072 1.4634 1.5484 1.5558 1.1082 1.1088 1.5477 1.1111 1.1089 1.5571 1.1089 1.108 1.5298 1.1045 1.1113 1.5184 1.1124 1.1059 1.3689 1.4953 1.0986 1.4169 1.4285 1.4155 1.0945 1.4066 1.0947 1.4156 1.4159 1.0962 1.0938 1.1078 1.1078 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 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 12 3 3 3 5 5 16 2 2 2 4 4 18 3 3 3 6 6 22 2 2 2 7 7 20 4 4 4 8 8 24 5 5 8 6 6 7 7 7 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 1 1 1 31 31 32 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 16 17 16 17 17 4 18 19 18 19 19 6 22 23 22 23 23 7 20 21 20 21 21 8 24 25 24 25 25 8 9 9 7 26 26 10 11 11 12 27 27 13 28 28 10 14 14 14 29 29 13 30 30 31 32 33 32 33 33 117.4005 114.3258 109.7378 107.9556 109.3491 108.4469 106.7376 115.7259 108.4764 108.7396 108.5277 108.7003 106.2668 114.2461 108.2187 109.8554 108.4668 109.0282 106.7496 114.796 109.3985 107.9561 109.7075 108.8054 105.7766 114.2746 107.9732 108.8792 110.1508 108.8841 106.3787 120.6177 118.7526 120.6209 124.9603 116.4174 118.5683 120.8174 121.162 118.0203 121.06 121.3375 117.5787 120.5962 119.5049 119.8624 114.9071 124.4046 120.688 121.2853 119.6173 119.0903 118.3435 121.6286 120.0252 111.4062 111.4054 105.1819 109.449 109.6508 109.66 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 15 15 12 12 12 5 5 5 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 22 22 22 23 23 23 2 2 20 20 21 21 4 4 24 24 25 25 5 5 9 9 5 5 8 8 7 7 11 11 7 7 10 10 9 9 27 27 9 9 28 28 1 1 10 10 11 11 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 12 12 15 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 14 31 32 33 4 18 19 4 18 19 4 18 19 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 8 24 25 8 24 25 8 24 25 8 9 8 9 8 9 7 26 7 26 7 26 6 26 6 26 10 11 10 11 12 27 12 27 13 28 13 28 1 14 1 14 14 29 14 29 13 30 13 30 12 30 12 179.6743 -0.0967 61.5152 -61.0194 -179.7574 63.1973 -59.0035 -174.1683 -60.0667 177.7325 62.5677 -176.0368 61.7623 -53.4024 -78.3552 157.8309 43.1776 45.1183 -78.6956 166.6512 161.1517 37.3379 -77.3154 -62.6633 176.4077 60.2123 59.5103 -61.4187 -177.6141 174.6816 53.7526 -62.4429 76.2592 -46.6693 -161.772 -162.9495 74.122 -40.9807 -47.0643 -169.9928 74.9045 62.5583 -116.3689 -173.7922 7.2806 -58.5105 122.5623 -62.5649 114.715 59.1748 -123.5452 175.469 -7.251 0.5398 -176.6864 179.4469 2.2206 32.3024 -147.9087 -146.6248 33.1641 178.8556 0.6742 -0.9398 -179.1212 -178.9077 3.2931 0.8869 -176.9123 -179.3562 0.4241 -1.1087 178.6716 -0.3191 -179.3434 177.4722 -1.5521 179.926 -0.6755 0.1675 179.566 -0.2175 -179.6259 178.8119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,4,3,6,2,13,8,5,11,14,10,7,9,12,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s6s7;s7;s9;s9;s1s10;s11;s12s13;s1;s2;s2;s3;s3;s5;s5;s4;s4;s6;s6;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.745876 0.000000 7.096119 1.534274 0.000000 7.220279 2.564912 1.534197 0.000000 5.270357 1.536649 2.564396 3.180709 0.000000 7.090795 3.179446 2.564386 1.537676 3.021557 0.000000 4.809820 2.527011 3.246383 3.134687 1.505436 2.511707 0.000000 5.760302 3.133476 3.243773 2.525143 2.512442 1.498842 1.341737 0.000000 3.609395 3.615063 4.614846 4.511542 2.532006 3.870216 1.484894 2.455255 0.000000 2.317134 3.836697 5.075373 5.124918 3.135104 4.838801 2.494402 3.505037 1.395555 0.000000 4.150455 4.876012 5.747251 5.515029 3.595193 4.552877 2.506409 3.125241 1.409570 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AuxInfo=1/0/N:15,4,3,6,2,13,8,5,11,14,10,7,9,12,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s6s7;s7;s9;s9;s1s10;s11;s12s13;s1;s2;s2;s3;s3;s5;s5;s4;s4;s6;s6;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.844121 0.000000 7.288462 1.548402 0.000000 7.631700 2.621698 1.547684 0.000000 5.199300 1.555796 2.608199 3.218219 0.000000 7.392982 3.212132 2.607527 1.557105 3.018987 0.000000 4.908955 2.599423 3.341651 3.235289 1.529771 2.561571 0.000000 6.061152 3.184374 3.303702 2.583460 2.519360 1.518438 1.368901 0.000000 3.701791 3.711701 4.717911 4.619666 2.603199 3.925609 1.495266 2.488951 0.000000 2.379444 3.913678 5.222638 5.423299 3.043749 5.040870 2.532599 3.712062 1.416866 0.000000 4.222117 5.037225 5.861572 5.491060 3.859176 4.505615 2.546925 3.010963 1.428458 2.439185 0.000000 1.407192 5.302439 6.627028 6.769251 4.435550 6.320904 3.836657 4.903021 2.465933 1.415543 2.818749 0.000000 3.755740 6.167405 7.130919 6.814408 5.019410 5.894638 3.836232 4.387981 2.462627 2.810383 1.406633 2.431406 0.000000 2.497040 6.301832 7.482402 7.389609 5.277011 6.698427 4.364202 5.193357 2.869036 2.460293 2.460045 1.415596 1.415877 0.000000 1.463355 7.305325 8.739315 9.022811 6.626371 8.721233 6.239821 7.328612 4.916367 3.719867 5.128756 2.452945 4.297637 2.883486 0.000000 5.357915 1.108211 2.187394 2.883029 2.188866 3.593094 2.747626 3.326367 3.582634 3.593426 4.918400 4.901359 5.930778 5.947070 6.792054 0.000000 6.053554 1.108772 2.164590 3.543263 2.177512 4.216537 3.506128 4.237843 4.462151 4.406890 5.842886 5.727110 6.882085 6.857154 7.506330 1.779112 0.000000 7.878714 2.173145 1.111104 2.173190 2.835540 2.839072 3.756056 3.719324 5.189802 5.770838 6.275915 7.185597 7.586727 8.004146 9.333385 3.093551 2.489852 0.000000 7.855163 2.174981 1.108928 2.173841 3.543224 3.543146 4.321768 4.286381 5.612871 5.959954 6.804924 7.332653 8.023927 8.276552 9.301078 2.524887 2.437466 1.776103 0.000000 4.492185 2.186741 3.514888 4.283772 1.104483 4.100797 2.167859 3.414882 2.639638 2.623353 3.942726 3.906186 4.880052 4.889896 5.906348 2.644769 2.370211 3.698090 4.315601 0.000000 6.104219 2.172917 2.713916 3.342747 1.111313 2.942780 2.161309 2.807680 3.332793 3.953898 4.375789 5.289484 5.601552 6.006994 7.496895 3.081376 2.606663 2.493410 3.725390 1.767015 0.000000 8.737788 3.546110 2.167512 1.108894 4.220944 2.179010 4.288123 3.495723 5.687973 6.530040 6.478314 7.871973 7.820207 8.457609 10.127259 3.855586 4.323653 2.491705 2.442652 5.289448 4.173041 0.000000 7.319920 2.885713 2.188116 1.107994 3.604254 2.185684 3.375142 2.739101 4.545065 5.241466 5.398284 6.504845 6.623005 7.124444 8.665386 2.705006 3.854363 3.094334 2.524457 4.583274 4.020265 1.779175 0.000000 7.777415 3.381617 2.737274 2.175084 2.993792 1.112402 2.891945 2.169531 4.300945 5.411146 4.886145 6.715028 6.291195 7.106843 9.122735 4.052371 4.214844 2.516942 3.742368 4.030082 2.509207 2.585858 3.084567 0.000000 8.177958 4.271676 3.520906 2.182223 4.096545 1.105935 3.431304 2.148435 4.632065 5.843222 4.945756 7.032927 6.300224 7.244894 9.444313 4.550198 5.285026 3.727579 4.320346 5.160269 3.990915 2.382264 2.608135 1.776049 0.000000 6.199516 4.181114 4.289125 3.340551 3.513893 2.235405 2.125852 1.098631 2.675679 3.974239 2.705377 4.944332 3.990292 4.967849 7.337154 4.140707 5.250794 4.760588 5.200621 4.290865 3.848547 4.136954 3.261673 2.984704 2.369471 0.000000 2.533555 3.318758 4.771303 5.241201 2.759733 5.147145 2.774231 4.029719 2.195101 1.094498 3.447021 2.153194 3.903976 3.432064 3.994039 2.947685 3.616562 5.350207 5.379554 2.185761 3.763928 6.340911 5.067767 5.483782 6.061778 4.505667 0.000000 5.315913 5.358187 5.924804 5.346472 4.163364 4.135305 2.761455 2.765642 2.186087 3.433012 1.094657 3.912746 2.170313 3.446748 6.199755 5.359789 6.247118 6.246444 6.923426 4.460571 4.467323 6.225898 5.349686 4.470542 4.384776 2.257544 4.360964 0.000000 4.657814 7.153427 8.020241 7.575176 5.970598 6.532086 4.714026 5.067010 3.452713 3.906440 2.168928 3.424209 1.096173 2.171514 4.957943 6.940255 7.906761 8.441619 8.940954 5.885965 6.459511 8.525740 7.389375 6.916330 6.793541 4.503101 5.000054 2.493551 0.000000 2.793774 7.348695 8.557406 8.463791 6.343923 7.771894 5.457876 6.260743 3.962703 3.459671 3.445895 2.196393 2.179641 1.093762 2.586368 6.955227 7.860403 9.088100 9.328433 5.895181 7.067642 9.529269 8.160508 8.185564 8.282179 5.970158 4.340368 4.341466 2.496164 0.000000 2.133532 7.801323 9.231884 9.511773 6.936445 9.059496 6.534060 7.636852 5.156658 4.093893 5.187898 2.778868 4.227961 2.871907 1.107800 7.414664 7.998178 9.727698 9.879863 6.168103 7.694751 10.618836 9.249633 9.366278 9.772153 7.629131 4.501998 6.207365 4.752175 2.377479 0.000000 2.133551 7.730825 9.086053 9.206427 7.101021 8.890580 6.516030 7.461648 5.145403 4.088397 5.179570 2.775353 4.221187 2.866335 1.107836 7.116357 8.048862 9.759689 9.636189 6.512536 8.015757 10.294200 8.743759 9.400166 9.516647 7.321572 4.489189 6.211065 4.752675 2.380175 1.808811 0.000000 2.048106 7.692378 9.172970 9.587470 7.159854 9.425008 6.954503 8.097617 5.735160 4.427261 6.107492 3.331088 5.363823 3.956956 1.100076 7.148349 7.759169 9.778530 9.639320 6.368884 8.051706 10.685879 9.214537 9.816082 10.203166 8.189587 4.458519 7.192879 6.054469 3.680017 1.804725 1.804856 0.000000 1.2920836 0.2903262 0.2475054 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7280 LenP2D= 24187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.84D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.337179576086 -618.428794778647 -0.091615202561 -618.619461662687 -0.190666884040 -618.622001881150 -0.002540218463 -618.631221488950 -0.009219607800 -618.631936569567 -0.000715080617 -618.631961114078 -0.000024544512 -618.631971550333 -0.000010436255 -618.631816148434 0.000155401900 -618.631816158327 -0.000000009894 -618.631816801074 -0.000000642746 -618.631817074494 -0.000000273420 -618.631817094743 -0.000000020249 -618.631817096425 -0.000000001682 -618.631817096592 -0.000000000166 -618.631817096608 -0.000000000016 -618.631817096618 -0.000000000010 -618.631817097 17 6.160313939701e+02 -3.349899663219e+03 1.159635516174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06160385e-01 5.15220676e-02 -5.65649819e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001723895 -0.011674210 -0.000665887 0.002296013 -0.006410279 -0.008599463 0.004232885 -0.009654526 0.001012834 0.010202365 -0.002400052 0.003561686 -0.000766251 -0.002011081 -0.009673937 0.007777475 0.006660388 0.005291001 -0.016957906 0.001318418 -0.008868470 0.008098073 0.010690146 0.012958354 0.010490006 0.002419599 0.003196259 -0.003840598 0.006190040 -0.001827707 0.002410819 0.005419605 0.002086234 0.010074232 -0.009402379 -0.001489357 -0.005478546 0.009868322 0.001162102 -0.004086905 0.000781605 0.000275056 0.005455574 -0.012192243 -0.000904067 0.000237643 0.000090164 0.000367971 0.001278032 0.000096786 -0.001265731 -0.000053078 0.001791557 -0.000813294 0.000062788 -0.000960229 0.000367893 0.000177213 0.001139341 0.003492049 0.002687960 -0.001538760 -0.000696558 0.001709594 0.000280995 -0.000649840 -0.000336972 0.000203415 -0.000047079 0.002533975 -0.001474510 -0.001107691 -0.001686297 -0.000383883 -0.000621931 -0.007034281 0.000499279 0.002450838 0.000197698 -0.004499427 -0.000204780 0.003763545 0.004035601 0.000017496 -0.001871183 0.003732397 0.000155448 -0.007679242 0.000114305 0.000042030 -0.007051018 0.004093602 -0.004920818 -0.006802404 0.003327390 0.005754062 -0.008317316 -0.000151375 0.000165297 0.016957906 0.005186547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.643110584735 -618.643141747705 -0.000031162971 -618.643140801660 0.000000946046 -618.643141956537 -0.000001154878 -618.643141976700 -0.000000020163 -618.643141979490 -0.000000002790 -618.643141980131 -0.000000000641 -618.643141980134 -0.000000000003 -618.643141980135 -0.000000000001 -618.643141980 9 6.153420567165e+02 -3.322269772919e+03 1.146193074399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 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 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 -18.786676 -9.958007 -9.947440 -9.909980 -9.902251 -9.899843 -9.899790 -9.893288 -9.891461 -9.890644 -9.888668 -9.887567 -9.887061 -9.886807 -9.886004 -0.961764 -0.773809 -0.742706 -0.699787 -0.682067 -0.677197 -0.654852 -0.625709 -0.586439 -0.570758 -0.536750 -0.525931 -0.496252 -0.478651 -0.449058 -0.427004 -0.423264 -0.421046 -0.408328 -0.399967 -0.382406 -0.375943 -0.367023 -0.364497 -0.356071 -0.344999 -0.333710 -0.322539 -0.319489 -0.308081 -0.305906 -0.282328 -0.277812 -0.274782 -0.273471 -0.267427 -0.261626 -0.232869 -0.191130 -0.181941 -0.049047 -0.024664 0.015159 0.048378 0.088586 0.095095 0.095825 0.103638 0.111930 0.120500 0.121933 0.126256 0.136147 0.139093 0.147636 0.156890 0.158871 0.167911 0.168897 0.171088 0.176554 0.178169 0.189184 0.194058 0.200590 0.210717 0.223165 0.231369 0.233995 0.237155 0.239256 0.248620 0.263618 0.266628 0.279528 0.281992 0.292692 0.296098 0.300225 0.308993 0.314824 0.321042 0.328342 0.337170 0.343817 0.345173 0.356978 0.363729 0.378248 0.387072 0.390700 0.395860 0.399535 0.405403 0.410033 0.422679 0.425773 0.432434 0.442923 0.446894 0.461339 0.464809 0.482234 0.497516 0.502039 0.514039 0.535119 0.550006 0.567374 0.575637 0.593855 0.602301 0.626245 0.641948 0.654614 0.675688 0.691970 0.715202 0.737771 0.756266 0.792958 0.811291 0.842998 0.863355 0.864540 0.919340 0.940497 0.959042 0.969246 0.975293 0.986117 1.014111 1.036007 1.041120 1.046415 1.049082 1.072094 1.083043 1.103190 1.118688 1.124914 1.132408 1.139108 1.168137 1.187933 1.210935 1.223724 1.257799 1.289965 1.297027 1.333308 1.377757 1.416248 1.473117 1.495301 1.786408 22.318007 22.491371 22.516631 22.538407 22.556537 22.603320 22.627407 22.650550 22.674540 22.681454 22.699392 22.724022 22.764394 22.796055 41.563388 29.116579 15.956560 15.958351 15.954611 15.955645 15.954968 15.954890 15.953054 15.954476 15.957763 15.956874 15.955357 15.958727 15.958618 15.958496 2.537069 1.507158 1.399089 1.493205 1.529791 1.517730 1.597838 1.637361 1.455691 1.434284 1.492209 1.584161 1.227288 1.369022 1.183392 1.384421 1.303632 1.144196 1.152777 1.139826 1.147622 1.141819 1.137567 1.293652 1.096508 1.128722 1.067087 1.318446 1.367214 1.269088 1.381778 1.467216 1.480484 1.259136 1.572031 1.426622 1.382496 1.211786 1.529243 1.397399 1.410609 1.469931 1.566417 1.888647 1.143732 1.141613 1.135461 1.230021 1.365327 1.203981 1.150639 1.014745 1.075897 1.122493 1.161848 1.368588 1.229955 1.388986 1.325631 1.192567 1.560629 1.350056 1.460826 1.344226 1.352095 1.480796 1.219474 1.224023 1.167661 1.274474 1.179571 1.519269 1.229696 1.140680 1.514662 1.362542 1.366126 1.425221 1.347294 1.860065 1.559836 1.428283 1.411931 1.724845 1.474940 1.788465 1.627691 1.427817 1.942710 1.607969 1.841905 1.764958 1.754503 1.853552 1.851801 1.950156 2.280647 1.955848 1.691600 2.110529 2.066059 2.021632 1.900327 2.004401 2.544682 2.102170 2.091200 2.041940 1.708778 1.958069 1.925614 2.519659 2.611229 2.464732 2.066979 2.389117 2.393876 2.116350 2.324889 2.304846 2.647417 2.436273 2.210884 2.948040 2.987717 2.798371 2.845365 2.986615 3.068989 2.993955 3.016828 2.907272 2.985919 2.918325 2.557640 2.765365 2.867723 2.755754 2.780504 2.851799 2.637440 2.626282 2.746991 2.699962 2.778921 2.755734 2.825667 2.666766 2.786645 2.737677 2.742673 2.783849 2.808452 2.892379 2.928650 5.397876 57.409648 57.417020 57.390784 57.409756 57.405637 57.413580 57.407093 57.389847 57.380576 57.390357 57.385109 57.398164 57.398521 57.380125 105.841617 6.153420567165D+02 PT1907.400S 2018-03-25T19:19:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.267653 -0.391587 -0.385165 -0.388626 -0.570321 -0.463655 0.346951 -0.366277 0.336876 -0.561402 -0.448012 0.352122 -0.207024 -0.403875 -0.540439 0.203208 0.203005 0.187888 0.203877 0.226564 0.209055 0.200164 0.209246 0.201700 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0.43243 0.44292 0.44689 0.46134 0.46481 0.48223 0.49752 0.50204 0.51404 0.53512 0.55001 0.56737 0.57564 0.59385 0.60230 0.62624 0.64195 0.65461 0.67569 0.69197 0.71520 0.73777 0.75627 0.79296 0.81129 0.84300 0.86335 0.86454 0.91934 0.94050 0.95904 0.96925 0.97529 0.98612 1.01411 1.03601 1.04112 1.04641 1.04908 1.07209 1.08304 1.10319 1.11869 1.12491 1.13241 1.13911 1.16814 1.18793 1.21094 1.22372 1.25780 1.28996 1.29703 1.33331 1.37776 1.41625 1.47312 1.49530 1.78641 22.31801 22.49137 22.51663 22.53841 22.55654 22.60332 22.62741 22.65055 22.67454 22.68145 22.69939 22.72402 22.76439 22.79605 41.56339 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 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 -18.78668 -9.95801 -9.94744 -9.90998 -9.90225 -9.89984 -9.89979 -9.89329 -9.89146 -9.89064 -9.88867 -9.88757 -9.88706 -9.88681 -9.88600 -0.96176 -0.77381 -0.74271 -0.69979 -0.68207 -0.67720 -0.65485 -0.62571 -0.58644 -0.57076 -0.53675 -0.52593 -0.49625 -0.47865 -0.44906 -0.42700 -0.42326 -0.42105 -0.40833 -0.39997 -0.38241 -0.37594 -0.36702 -0.36450 -0.35607 -0.34500 -0.33371 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1S|2S|19 H 1S|2S|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 1.13233 0.85936 0.94514 0.90273 0.99916 1.13873 1.29049 0.18014 0.35985 0.46768 1.17432 0.81425 0.72497 0.62663 0.86565 0.86916 0.91233 0.07682 0.14735 0.17588 1.17433 0.81425 0.72594 0.62018 0.86923 0.89895 0.87781 0.12573 0.15568 0.12012 1.17433 0.81425 0.72583 0.62110 0.90796 0.85300 0.88321 0.16790 0.07575 0.15761 1.17426 0.81415 0.71887 0.70629 0.91623 0.87428 0.88300 0.17833 0.12896 0.17973 1.17428 0.81421 0.72299 0.65328 0.86821 0.87857 0.92134 0.12063 0.11549 0.19109 1.17442 0.81389 0.75395 0.41620 0.89506 0.82296 0.85441 -0.13108 0.10633 -0.06891 1.17442 0.81402 0.74656 0.56594 0.89383 0.81062 0.88008 0.05945 0.23368 0.18014 1.17440 0.81383 0.75539 0.47414 0.91046 0.89644 0.78007 -0.10666 -0.22433 0.17342 1.17430 0.81396 0.74405 0.58586 0.90069 0.92124 0.81534 0.12631 0.21514 0.25150 1.17435 0.81403 0.74789 0.55595 0.91895 0.90703 0.79517 0.11214 0.15837 0.24420 1.17448 0.81394 0.77557 0.32194 0.90678 0.80720 0.81219 -0.10459 -0.01217 0.17039 1.17441 0.81409 0.75330 0.53313 0.92153 0.90595 0.77613 -0.01660 0.12455 0.23391 1.17431 0.81414 0.74488 0.53864 0.93373 0.88540 0.81912 0.15449 0.06277 0.26007 1.17435 0.81432 0.74810 0.68560 0.69527 0.97592 0.96366 0.05975 0.22708 0.19333 0.51281 0.27911 0.51533 0.28615 0.51342 0.30357 0.51501 0.28356 0.51633 0.25590 0.50959 0.28580 0.51529 0.28732 0.51301 0.27938 0.50882 0.29147 0.51566 0.28558 0.51791 0.25462 0.51292 0.23161 0.51647 0.24442 0.51657 0.26430 0.51582 0.24313 0.51185 0.26885 0.51173 0.26848 0.51325 0.24395 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.275616 -0.387349 -0.382227 -0.380938 -0.574108 -0.460074 0.362770 -0.358752 0.352838 -0.548408 -0.428100 0.334260 -0.220408 -0.387553 -0.537367 0.208074 0.198520 0.183018 0.201435 0.227771 0.204606 0.197395 0.207611 0.199716 0.198763 0.227477 0.255469 0.239109 0.219133 0.241044 0.219297 0.219798 0.242795 0.00000 -3.30413850e-01 6.86860701e-02 7.88002619e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8398 0.1746 0.2003 0.8809 -70.1543 -89.3115 -92.3123 0.9421 -0.9765 2.7535 13.7717 -5.3854 -8.3863 0.9421 -0.9765 2.7535 -110.0355 3.2469 3.9949 -10.7822 -13.6231 1.9933 1.7651 -0.2375 9.8970 -2.0802 -4103.0280 -897.2029 -396.2248 99.7920 -51.5236 -27.8401 -131.0082 -76.7936 -157.1465 -885.9872 -850.8435 -212.7587 -30.5854 -31.5937 1.0974 0 -618.643142 4.584E-9 5.317E-5 10.2389192,-4.0039397,-6.2349795,0.7004342,-0.7259821,2.0471552 C01 [X(C14H18O1)] -0.3304139 0.0686861 0.0788003 @ -0.000004865 -0.000047715 0.000006745 -0.000034712 -0.000062046 0.000029698 0.000027060 -0.000002390 0.000012227 0.000039010 -0.000042143 0.000088137 -0.000035692 0.000018035 -0.000206736 0.000082168 0.000089839 -0.000074053 0.000184970 0.000028602 0.000074959 -0.000072053 0.000024886 0.000037664 -0.000192762 0.000039007 -0.000003982 -0.000109867 -0.000012049 0.000009825 0.000112640 0.000007552 -0.000027937 0.000079112 -0.000063168 -0.000043635 -0.000126859 -0.000035435 -0.000000792 0.000124380 0.000113180 0.000043346 -0.000005632 -0.000007002 -0.000008491 0.000010294 0.000007798 0.000007445 0.000010899 0.000025446 -0.000006845 -0.000005815 0.000007848 -0.000006768 -0.000010716 0.000002567 0.000008194 -0.000016680 0.000001133 0.000059993 0.000015739 -0.000031598 0.000031060 -0.000010050 0.000007097 -0.000020856 -0.000011163 0.000010332 -0.000012647 -0.000028721 -0.000044749 0.000005646 -0.000026539 -0.000002377 -0.000010030 -0.000055615 -0.000023434 0.000003233 0.000036271 -0.000003014 0.000001001 0.000051634 -0.000029530 0.000009803 -0.000011662 -0.000010500 -0.000014873 -0.000021261 0.000006780 -0.000005943 -0.000010316 0.000011320 -0.000000749 -0.000001659 0.000015069 0.000015427 0.000018464 0.000000662 -0.000000068 184.14919999999995 AuxInfo=1/0/N:15,4,3,6,2,13,8,5,11,14,10,7,9,12,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s6s7;s7;s9;s9;s1s10;s11;s12s13;s1;s2;s2;s3;s3;s5;s5;s4;s4;s6;s6;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000278119 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,4,3,6,2,13,8,5,11,14,10,7,9,12,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s6s7;s7;s9;s9;s1s10;s11;s12s13;s1;s2;s2;s3;s3;s5;s5;s4;s4;s6;s6;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20283.inp" -scrdir="/scratch/" chk=000278119-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278119 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000268 0.000069 0.036700 0.013493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.573750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.0915105283 186 432 186 55 55 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 33 33 33 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 0 184.14919999999995 AuxInfo=1/0/N:15,4,3,6,2,13,8,5,11,14,10,7,9,12,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s6s7;s7;s9;s9;s1s10;s11;s12s13;s1;s2;s2;s3;s3;s5;s5;s4;s4;s6;s6;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.844121 0.000000 7.288462 1.548402 0.000000 7.631700 2.621697 1.547684 0.000000 5.199301 1.555796 2.608199 3.218218 0.000000 7.392982 3.212131 2.607526 1.557105 3.018987 0.000000 4.908955 2.599422 3.341650 3.235288 1.529771 2.561571 0.000000 6.061152 3.184373 3.303701 2.583459 2.519360 1.518438 1.368900 0.000000 3.701791 3.711700 4.717911 4.619666 2.603199 3.925609 1.495267 2.488951 0.000000 2.379444 3.913678 5.222638 5.423299 3.043749 5.040871 2.532599 3.712062 1.416866 0.000000 4.222117 5.037224 5.861572 5.491060 3.859176 4.505615 2.546925 3.010964 1.428459 2.439185 0.000000 1.407192 5.302439 6.627028 6.769251 4.435550 6.320904 3.836657 4.903021 2.465933 1.415542 2.818749 0.000000 3.755739 6.167405 7.130919 6.814408 5.019410 5.894638 3.836232 4.387982 2.462627 2.810383 1.406632 2.431407 0.000000 2.497040 6.301832 7.482402 7.389608 5.277011 6.698427 4.364202 5.193357 2.869036 2.460292 2.460044 1.415596 1.415877 0.000000 1.463355 7.305325 8.739316 9.022811 6.626371 8.721233 6.239822 7.328612 4.916367 3.719867 5.128756 2.452945 4.297637 2.883486 0.000000 5.357915 1.108211 2.187394 2.883030 2.188866 3.593095 2.747626 3.326367 3.582634 3.593426 4.918401 4.901359 5.930778 5.947070 6.792054 0.000000 6.053555 1.108771 2.164589 3.543262 2.177511 4.216536 3.506127 4.237842 4.462151 4.406891 5.842886 5.727110 6.882085 6.857154 7.506331 1.779112 0.000000 7.878714 2.173145 1.111104 2.173190 2.835540 2.839072 3.756055 3.719324 5.189802 5.770839 6.275916 7.185597 7.586727 8.004146 9.333385 3.093552 2.489851 0.000000 7.855163 2.174982 1.108929 2.173841 3.543224 3.543146 4.321768 4.286381 5.612871 5.959955 6.804925 7.332653 8.023927 8.276552 9.301079 2.524887 2.437466 1.776103 0.000000 4.492186 2.186741 3.514888 4.283772 1.104483 4.100797 2.167860 3.414882 2.639638 2.623354 3.942726 3.906186 4.880053 4.889896 5.906349 2.644769 2.370212 3.698090 4.315601 0.000000 6.104219 2.172917 2.713916 3.342747 1.111313 2.942780 2.161309 2.807680 3.332793 3.953899 4.375789 5.289484 5.601552 6.006994 7.496895 3.081377 2.606663 2.493411 3.725391 1.767016 0.000000 8.737788 3.546110 2.167512 1.108895 4.220945 2.179010 4.288123 3.495723 5.687974 6.530041 6.478315 7.871974 7.820207 8.457610 10.127260 3.855587 4.323653 2.491706 2.442652 5.289448 4.173042 0.000000 7.319920 2.885713 2.188116 1.107994 3.604254 2.185684 3.375142 2.739101 4.545065 5.241467 5.398285 6.504845 6.623005 7.124444 8.665387 2.705006 3.854363 3.094335 2.524457 4.583275 4.020266 1.779175 0.000000 7.777416 3.381617 2.737274 2.175083 2.993792 1.112402 2.891945 2.169531 4.300945 5.411146 4.886145 6.715028 6.291195 7.106843 9.122735 4.052372 4.214844 2.516943 3.742368 4.030082 2.509208 2.585858 3.084566 0.000000 8.177958 4.271676 3.520906 2.182222 4.096545 1.105935 3.431304 2.148435 4.632065 5.843223 4.945756 7.032927 6.300225 7.244894 9.444313 4.550198 5.285025 3.727578 4.320346 5.160269 3.990915 2.382264 2.608134 1.776049 0.000000 6.199515 4.181114 4.289125 3.340551 3.513893 2.235405 2.125851 1.098632 2.675678 3.974238 2.705377 4.944331 3.990291 4.967849 7.337153 4.140707 5.250794 4.760588 5.200621 4.290865 3.848547 4.136954 3.261673 2.984704 2.369472 0.000000 2.533556 3.318758 4.771302 5.241201 2.759733 5.147145 2.774231 4.029718 2.195100 1.094498 3.447021 2.153194 3.903976 3.432064 3.994040 2.947684 3.616562 5.350206 5.379553 2.185761 3.763928 6.340911 5.067766 5.483782 6.061778 4.505666 0.000000 5.315913 5.358187 5.924804 5.346472 4.163364 4.135305 2.761456 2.765642 2.186087 3.433012 1.094657 3.912746 2.170313 3.446748 6.199755 5.359789 6.247118 6.246444 6.923426 4.460571 4.467323 6.225898 5.349686 4.470543 4.384776 2.257543 4.360964 0.000000 4.657814 7.153426 8.020241 7.575175 5.970598 6.532086 4.714027 5.067010 3.452714 3.906440 2.168928 3.424209 1.096173 2.171515 4.957944 6.940256 7.906761 8.441619 8.940954 5.885965 6.459511 8.525740 7.389375 6.916331 6.793541 4.503100 5.000054 2.493551 0.000000 2.793774 7.348694 8.557406 8.463791 6.343923 7.771894 5.457876 6.260743 3.962703 3.459670 3.445895 2.196393 2.179640 1.093762 2.586368 6.955227 7.860404 9.088100 9.328433 5.895181 7.067642 9.529270 8.160508 8.185564 8.282179 5.970158 4.340368 4.341466 2.496164 0.000000 2.133533 7.801323 9.231884 9.511773 6.936446 9.059497 6.534061 7.636852 5.156658 4.093892 5.187898 2.778868 4.227961 2.871907 1.107800 7.414664 7.998179 9.727698 9.879864 6.168103 7.694751 10.618836 9.249633 9.366279 9.772153 7.629131 4.501998 6.207365 4.752175 2.377479 0.000000 2.133550 7.730824 9.086052 9.206426 7.101021 8.890580 6.516030 7.461647 5.145403 4.088397 5.179569 2.775352 4.221187 2.866335 1.107836 7.116356 8.048862 9.759689 9.636189 6.512536 8.015757 10.294199 8.743759 9.400165 9.516647 7.321571 4.489189 6.211065 4.752675 2.380175 1.808811 0.000000 2.048106 7.692377 9.172969 9.587470 7.159855 9.425008 6.954503 8.097617 5.735160 4.427261 6.107492 3.331088 5.363823 3.956956 1.100076 7.148348 7.759169 9.778530 9.639320 6.368884 8.051706 10.685879 9.214537 9.816082 10.203166 8.189586 4.458519 7.192879 6.054469 3.680017 1.804725 1.804857 0.000000 C14H18O 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 0 184.14919999999995 AuxInfo=1/0/N:15,4,3,6,2,13,8,5,11,14,10,7,9,12,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:33OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s6s7;s7;s9;s9;s1s10;s11;s12s13;s1;s2;s2;s3;s3;s5;s5;s4;s4;s6;s6;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2920837 0.2903261 0.2475054 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= 8001 NPrTT= 40272 LenC2= 7280 LenP2D= 24187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.84D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.369615558246 -618.454237716487 -0.084622158241 -618.629229238006 -0.174991521519 -618.631344516638 -0.002115278632 -618.642358287274 -0.011013770636 -618.643038354319 -0.000680067044 -618.643052710445 -0.000014356126 -618.643063772983 -0.000011062538 -618.643106970308 -0.000043197325 -618.643106801741 0.000000168566 -618.643107297384 -0.000000495643 -618.643107354971 -0.000000057587 -618.643107380714 -0.000000025743 -618.643107381329 -0.000000000614 -618.643107381393 -0.000000000064 -618.643107381382 0.000000000011 -618.643107381 16 6.153422687332e+02 -3.322270088576e+03 1.146193201933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511313. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 4.14D+02 1.29D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 8.53D+01 2.28D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 3.36D-01 4.60D-02. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 8.78D-05 8.63D-04. 49 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 8.51D-09 8.14D-06. 5 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 4.70D-13 6.51D-08. 2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 3.71D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.760 -9.748 153.980 -0.397 -2.104 94.342 369.599 -36.255 301.247 -1.560 -7.321 158.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1720.500S 2018-03-25T19:26:19.000+02:00 -18.78668 -9.95801 -9.94744 -9.90998 -9.90225 -9.89983 -9.89979 -9.89328 -9.89146 -9.89064 -9.88866 -9.88756 -9.88706 -9.88680 -9.88600 -0.96176 -0.77381 -0.74270 -0.69979 -0.68207 -0.67720 -0.65485 -0.62571 -0.58644 -0.57076 -0.53675 -0.52593 -0.49625 -0.47865 -0.44905 -0.42700 -0.42326 -0.42104 -0.40833 -0.39997 -0.38241 -0.37594 -0.36702 -0.36450 -0.35607 -0.34500 -0.33371 -0.32254 -0.31949 -0.30808 -0.30591 -0.28233 -0.27781 -0.27478 -0.27347 -0.26743 -0.26163 -0.23287 -0.19113 -0.18194 -0.04904 -0.02467 0.01516 0.04837 0.08859 0.09509 0.09583 0.10365 0.11194 0.12051 0.12194 0.12625 0.13615 0.13910 0.14764 0.15689 0.15887 0.16791 0.16890 0.17108 0.17655 0.17817 0.18918 0.19406 0.20060 0.21073 0.22317 0.23139 0.23397 0.23716 0.23926 0.24862 0.26362 0.26667 0.27953 0.28200 0.29270 0.29611 0.30023 0.30899 0.31484 0.32107 0.32833 0.33719 0.34383 0.34519 0.35697 0.36371 0.37826 0.38709 0.39071 0.39587 0.39954 0.40542 0.41005 0.42271 0.42578 0.43243 0.44295 0.44688 0.46134 0.46483 0.48223 0.49752 0.50204 0.51403 0.53512 0.55002 0.56732 0.57564 0.59385 0.60230 0.62626 0.64196 0.65462 0.67569 0.69199 0.71526 0.73777 0.75625 0.79295 0.81131 0.84301 0.86335 0.86454 0.91935 0.94050 0.95905 0.96925 0.97530 0.98612 1.01411 1.03601 1.04113 1.04642 1.04909 1.07211 1.08303 1.10321 1.11871 1.12491 1.13241 1.13910 1.16813 1.18795 1.21096 1.22373 1.25782 1.28998 1.29703 1.33333 1.37778 1.41624 1.47312 1.49531 1.78638 22.31801 22.49138 22.51663 22.53841 22.55654 22.60333 22.62741 22.65055 22.67455 22.68146 22.69940 22.72403 22.76441 22.79606 41.56339 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.275588 -0.387102 -0.382465 -0.380954 -0.574172 -0.459979 0.363038 -0.358869 0.352775 -0.548608 -0.428036 0.334191 -0.220441 -0.387401 -0.537367 0.208004 0.198474 0.183079 0.201464 0.227781 0.204555 0.197404 0.207634 0.199690 0.198758 0.227481 0.255495 0.239093 0.219150 0.241016 0.219307 0.219800 0.242794 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 O C C C C C C C C C C C C C C -0.275588 0.019376 0.002077 0.024084 -0.141836 -0.061531 0.363038 -0.131388 0.352775 -0.293114 -0.188942 0.334191 -0.001291 -0.146386 0.144534 0.00000 3.24962662e-01 1.08209870e-01 -5.20795306e-02 2.26760438e+02 -9.74801627e+00 1.53980190e+02 -3.97409907e-01 -2.10408930e+00 9.43415603e+01 -3.1468 0.0006 0.0008 0.0008 5.0007 11.9659 46.5954 51.4925 81.6893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.5109 51.4752 81.6865 109.2929 167.9244 193.3490 204.6371 222.6979 255.5376 266.4560 291.8749 314.4478 331.4428 358.9110 432.9931 454.4727 471.4018 487.4412 537.7862 563.1970 617.8576 645.3650 694.4560 701.0318 753.0856 781.4986 809.7380 822.8332 846.0951 857.6749 874.1566 885.3339 895.2309 930.9922 963.2739 964.7267 974.5389 983.6051 1017.9459 1049.2744 1068.8190 1083.4939 1096.3399 1111.7414 1125.2875 1133.5747 1154.7869 1176.6055 1187.9431 1206.4208 1213.3926 1257.4645 1262.1688 1285.5566 1295.3795 1310.8645 1320.7110 1333.2509 1352.7449 1355.7170 1362.2399 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