Gaussian 09 GINC-KIMIK2031 CBGUSER 000096203 EM64L-G09RevD.01 29-Jun-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 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,5,7,11,12,3,4,1,2/E:(1,2)(3,4)(11,12)(13,14)(15,16)/CRV:5.3,7.3,11.3,12.3,13.1,14.1/rA:34OOO1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8s9;s1s3s7;s2s4s7;s1;s2;s13;s14;s5;s6;s6;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9073.inp" -scrdir="/scratch/" chk=000096203.chk nprocshared=4 mem=7GB #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 000096203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 6 7 9 17 8 18 19 11 12 20 10 21 22 10 23 24 15 25 26 16 27 28 29 30 31 32 33 34 1.3676 1.4311 1.3676 1.4313 1.2234 1.2236 1.5359 1.5215 1.4977 1.0986 1.5289 1.0954 1.0976 1.5198 1.5204 1.1005 1.4914 1.0949 1.0939 1.3364 1.0809 1.0803 1.5139 1.0956 1.0956 1.5139 1.0957 1.0957 1.095 1.0934 1.095 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 6 7 7 9 5 5 5 8 8 18 5 5 5 11 11 12 6 6 6 10 10 21 5 5 10 8 8 9 1 1 3 2 2 4 1 1 1 15 15 25 2 2 2 16 16 27 13 13 13 29 29 30 14 14 14 32 32 33 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 13 14 7 9 17 9 17 17 8 18 19 18 19 19 11 12 20 12 20 20 10 21 22 21 22 22 10 23 23 9 24 24 3 7 7 4 7 7 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.5514 115.6062 112.3109 102.2925 109.8243 113.1842 110.457 108.4379 105.987 112.1917 111.7149 111.5988 107.9233 107.3959 108.8448 109.7352 109.9167 114.604 106.9467 106.6892 102.7505 111.6381 111.1872 110.3447 111.8871 108.9581 111.7899 124.846 123.2667 111.8512 123.8352 124.2694 125.4653 109.2782 125.2508 125.3582 109.3487 125.291 109.0069 109.4362 109.4776 109.7318 109.7538 109.4201 109.0167 109.4339 109.4609 109.751 109.7515 109.4124 110.5952 110.9678 110.5741 108.8594 106.8655 108.8654 110.9613 110.5916 110.6017 108.8503 108.8532 106.8689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 14 14 12 12 12 7 7 7 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 7 7 17 17 5 5 5 18 18 18 19 19 19 5 5 12 12 20 20 5 5 11 11 20 20 6 6 21 21 22 22 5 5 23 23 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 7 15 25 26 4 7 16 27 28 8 18 19 8 18 19 8 18 19 11 12 20 11 12 20 11 12 20 10 23 10 23 10 23 10 21 22 10 21 22 10 21 22 1 3 1 3 1 3 2 4 2 4 2 4 9 24 9 24 9 24 8 24 8 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -0.0041 179.1644 179.9982 -59.9876 59.9322 -0.0096 179.4835 -179.9965 59.9613 -59.9375 143.6963 -94.2699 26.3946 22.0317 144.0655 -95.2699 -92.9698 29.064 149.7285 61.7242 -172.1318 -55.0994 176.9439 -56.9121 60.1202 -61.2545 64.8896 -178.0781 -14.2496 169.2502 -135.3134 48.1864 101.7599 -74.7402 -21.9487 96.2966 -141.7918 -144.3606 -26.1152 95.7964 97.8642 -143.8904 -21.9788 -88.6393 90.5314 148.0817 -32.7477 30.0649 -150.7645 120.1907 -60.3158 -117.0095 62.4841 1.1532 -179.3533 13.8508 -168.4811 -105.3011 72.367 133.2075 -49.1244 0.3178 -177.3384 176.8826 -0.7735 -59.1487 179.9334 59.022 -178.9802 60.1019 -60.8095 60.7466 -60.1713 178.9173 -179.9839 -59.0842 59.1059 -60.1377 60.7621 178.9521 60.1366 -178.9637 -60.7736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 7982 LenP2D= 25877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.92D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00224 0.00478 0.00541 0.00582 0.00583 0.01059 0.01150 0.01288 0.01403 0.01896 0.02117 0.02186 0.03477 0.03545 0.04035 0.04474 0.04552 0.04820 0.04905 0.05139 0.05339 0.05416 0.05514 0.05549 0.05600 0.05683 0.05786 0.05823 0.05825 0.05970 0.06233 0.06569 0.07228 0.07950 0.08280 0.10433 0.10724 0.11349 0.13554 0.13578 0.14232 0.15279 0.15846 0.15980 0.15999 0.16001 0.16002 0.16027 0.16147 0.17412 0.18720 0.20111 0.21443 0.21748 0.21947 0.22800 0.24563 0.24894 0.25180 0.25723 0.26025 0.27359 0.28565 0.29937 0.30678 0.30911 0.30972 0.31698 0.32207 0.33225 0.33708 0.33840 0.33996 0.34102 0.34167 0.34169 0.34190 0.34211 0.34237 0.34244 0.34246 0.34286 0.34332 0.34410 0.34448 0.34745 0.35866 0.36168 0.37143 0.40865 0.49000 0.50957 0.55936 0.89599 0.93820 RFO step: Lambda=-2.20809039D-07. 1 2 3 0.00200608 0.00000180 0.00000000 0.00000129 0.00000046 0.00000046 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 A62 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 2.63172 2.83171 2.63270 2.83038 2.36591 2.36138 2.96112 2.94683 2.88395 2.09572 2.95158 2.08595 2.09090 2.89303 2.90119 2.08832 2.87741 2.09658 2.09104 2.56566 2.06660 2.07021 2.88125 2.08829 2.08792 2.88104 2.08842 2.08777 2.08483 2.08873 2.08517 2.08875 2.08504 2.08476 2.02340 2.02791 1.96630 1.79712 1.93893 1.98450 1.86432 1.91363 1.84935 1.95531 1.90767 1.96528 1.91118 1.87471 1.92356 1.95287 1.91534 1.90446 1.88044 1.88536 1.80000 1.94916 1.96085 1.92530 1.97047 1.86004 1.95233 2.12946 2.19903 1.95606 2.14443 2.18149 2.15730 1.93476 2.19045 2.15473 1.91684 2.21159 1.86267 1.88920 1.88540 1.96872 1.96745 1.88725 1.86295 1.88753 1.88606 1.96695 1.96791 1.88922 1.93527 1.91596 1.93740 1.89137 1.89212 1.89049 1.91535 1.93671 1.93505 1.89135 1.89132 1.89289 0.01329 3.11718 3.14008 -1.01952 1.02011 -0.03386 3.11525 -3.12260 1.03987 -1.00154 2.47780 -1.65587 0.41989 0.33279 2.48231 -1.72512 -1.71436 0.43516 2.51092 0.99828 3.12068 -1.06988 3.03458 -1.12620 0.96642 -1.13536 0.98704 3.07966 -0.21366 2.99769 -2.34646 0.86489 1.85131 -1.22053 -0.33287 1.73440 -2.45982 -2.47608 -0.40882 1.68015 1.72270 -2.49323 -0.40426 -1.90959 1.19343 2.22268 -0.95748 0.17984 -3.00032 3.10632 -0.02745 -1.04350 2.10591 0.99622 -2.13755 0.21382 -2.97801 -1.87002 1.22133 2.33428 -0.85756 0.00044 -3.08964 3.06892 -0.02117 -1.04618 -3.13548 1.05815 -3.11863 1.07525 -1.01430 1.02088 -1.06842 3.12521 -3.14145 -1.05166 1.05303 -1.07188 1.01791 3.12260 1.07341 -3.11998 -1.01529 0.00007 0.00005 -0.00007 0.00008 -0.00016 -0.00013 -0.00005 0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00007 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 0.00007 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00009 -0.00006 -0.00008 -0.00006 -0.00015 -0.00010 -0.00015 0.00006 0.00005 -0.00009 -0.00004 0.00000 -0.00004 -0.00001 0.00008 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 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-0.00028 -0.00023 0.00156 0.00129 0.00134 0.00107 0.00121 0.00094 -0.00050 -0.00126 -0.00051 -0.00127 -0.00050 -0.00126 0.00020 0.00024 0.00018 0.00023 0.00016 0.00020 -0.00011 -0.00015 -0.00013 -0.00017 0.00001 -0.00006 -0.00012 0.00004 -0.00003 -0.00009 0.00005 -0.00002 -0.00008 -0.00014 -0.00007 -0.00020 0.00005 0.00011 -0.00002 0.00006 0.00013 0.00000 0.00030 0.00021 0.00002 0.00028 -0.00009 -0.00006 -0.00016 0.00036 0.00000 0.00008 -0.00003 0.00003 0.00001 0.00001 -0.00012 -0.00001 0.00007 0.00004 0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 0.00003 -0.00032 -0.00011 -0.00004 -0.00006 0.00016 -0.00006 -0.00009 0.00010 0.00003 0.00016 -0.00006 -0.00007 0.00001 -0.00007 -0.00025 0.00007 -0.00004 -0.00002 0.00006 0.00020 -0.00014 -0.00004 0.00009 -0.00013 0.00019 0.00004 -0.00004 0.00004 -0.00001 -0.00002 -0.00002 0.00004 0.00007 -0.00027 0.00022 0.00003 -0.00007 0.00004 -0.00008 -0.00014 -0.00001 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-0.00005 0.00010 -0.00080 -0.00110 -0.00097 -0.00109 -0.00138 -0.00126 -0.00085 -0.00115 -0.00102 0.00235 0.00266 0.00223 0.00254 0.00184 0.00215 -0.00151 -0.00198 -0.00181 -0.00229 -0.00163 -0.00211 0.00065 0.00067 0.00083 0.00085 0.00073 0.00074 -0.00028 -0.00030 -0.00043 -0.00044 -0.00023 -0.00035 -0.00043 0.00005 -0.00007 -0.00015 -0.00018 -0.00031 -0.00039 -0.00001 0.00008 -0.00011 -0.00021 -0.00012 -0.00031 0.00010 0.00020 0.00001 2.63211 2.83186 2.63264 2.83059 2.36568 2.36121 2.96080 2.94725 2.88400 2.09571 2.95151 2.08597 2.09087 2.89303 2.90114 2.08829 2.87747 2.09658 2.09101 2.56570 2.06656 2.07017 2.88122 2.08826 2.08786 2.88102 2.08835 2.08774 2.08485 2.08871 2.08520 2.08872 2.08506 2.08478 2.02320 2.02791 1.96627 1.79703 1.93907 1.98448 1.86419 1.91376 1.84939 1.95557 1.90764 1.96519 1.91110 1.87461 1.92309 1.95311 1.91518 1.90467 1.88037 1.88562 1.79986 1.94915 1.96090 1.92512 1.97066 1.86012 1.95231 2.12961 2.19889 1.95596 2.14443 2.18159 2.15734 1.93455 2.19063 2.15477 1.91665 2.21174 1.86260 1.88910 1.88545 1.96852 1.96749 1.88752 1.86293 1.88739 1.88601 1.96693 1.96784 1.88951 1.93532 1.91610 1.93742 1.89137 1.89192 1.89047 1.91546 1.93677 1.93504 1.89134 1.89134 1.89272 0.01269 3.11689 3.13699 -1.02294 1.01698 -0.03402 3.11463 -3.12280 1.03978 -1.00187 2.47835 -1.65525 0.42053 0.33344 2.48303 -1.72438 -1.71389 0.43570 2.51148 0.99743 3.11994 -1.07025 3.03359 -1.12709 0.96590 -1.13628 0.98622 3.07921 -0.21389 2.99761 -2.34659 0.86491 1.85125 -1.22043 -0.33367 1.73330 -2.46080 -2.47717 -0.41020 1.67889 1.72185 -2.49437 -0.40528 -1.90724 1.19609 2.22491 -0.95494 0.18168 -2.99817 3.10481 -0.02944 -1.04531 2.10363 0.99459 -2.13966 0.21447 -2.97734 -1.86919 1.22218 2.33501 -0.85681 0.00016 -3.08994 3.06849 -0.02160 -1.04641 -3.13584 1.05771 -3.11857 1.07518 -1.01445 1.02070 -1.06873 3.12482 -3.14147 -1.05157 1.05293 -1.07209 1.01780 3.12230 1.07351 -3.11978 -1.01528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000025 0.007595 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.141654e-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 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 6 7 9 17 8 18 19 11 12 20 10 21 22 10 23 24 15 25 26 16 27 28 29 30 31 32 33 34 1.3926 1.4985 1.3932 1.4978 1.252 1.2496 1.567 1.5594 1.5261 1.109 1.5619 1.1038 1.1065 1.5309 1.5352 1.1051 1.5227 1.1095 1.1065 1.3577 1.0936 1.0955 1.5247 1.1051 1.1049 1.5246 1.1051 1.1048 1.1032 1.1053 1.1034 1.1053 1.1034 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 12 6 6 6 7 7 9 5 5 5 8 8 18 5 5 5 11 11 12 6 6 6 10 10 21 5 5 10 8 8 9 1 1 3 2 2 4 1 1 1 15 15 25 2 2 2 16 16 27 13 13 13 29 29 30 14 14 14 32 32 33 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 13 14 7 9 17 9 17 17 8 18 19 18 19 19 11 12 20 12 20 20 10 21 22 21 22 22 10 23 23 9 24 24 3 7 7 4 7 7 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.9322 116.1906 112.6609 102.9675 111.0924 113.7035 106.8174 109.6428 105.9597 112.0313 109.3014 112.6022 109.5028 107.4128 110.2121 111.8914 109.741 109.1176 107.7412 108.0231 103.1322 111.6789 112.3482 110.3116 112.8997 106.5724 111.8602 122.0088 125.9953 112.0741 122.8667 124.9904 123.604 110.8536 125.5035 123.4569 109.8268 126.7147 106.7232 108.2433 108.0252 112.7991 112.7264 108.1317 106.7392 108.1476 108.0634 112.6979 112.7532 108.2444 110.8827 109.7766 111.0048 108.3677 108.4105 108.317 109.7412 110.9651 110.8701 108.3666 108.3646 108.4547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 11 11 11 14 14 12 12 12 7 7 7 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 7 7 17 17 5 5 5 18 18 18 19 19 19 5 5 12 12 20 20 5 5 11 11 20 20 6 6 21 21 22 22 5 5 23 23 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 7 15 25 26 4 7 16 27 28 8 18 19 8 18 19 8 18 19 11 12 20 11 12 20 11 12 20 10 23 10 23 10 23 10 21 22 10 21 22 10 21 22 1 3 1 3 1 3 2 4 2 4 2 4 9 24 9 24 9 24 8 24 8 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 0.7613 178.6014 179.9133 -58.4141 58.448 -1.9398 178.491 -178.9116 59.5802 -57.3843 141.9673 -94.8744 24.0579 19.0673 142.2256 -98.8421 -98.2257 24.9326 143.8649 57.1971 178.802 -61.2997 173.8688 -64.5263 55.372 -65.0515 56.5534 176.4517 -12.2416 171.7552 -134.442 49.5548 106.0721 -69.9312 -19.0718 99.3735 -140.9376 -141.869 -23.4236 96.2653 98.7033 -142.8513 -23.1624 -109.4114 68.3787 127.3503 -54.8595 10.3041 -171.9057 177.9788 -1.5728 -59.7884 120.66 57.079 -122.4727 12.2509 -170.6276 -107.1442 69.9773 133.7442 -49.1343 0.0253 -177.0234 175.836 -1.2127 -59.9416 -179.65 60.6273 -178.6842 61.6074 -58.1153 58.4922 -61.2162 179.0612 -179.9919 -60.2555 60.3343 -61.4141 58.3222 178.912 61.502 -178.7616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,5,7,11,12,3,4,1,2/E:(1,2)(3,4)(11,12)(13,14)(15,16)/CRV:5.3,7.3,11.3,12.3,13.1,14.1/rA:34OOO1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8s9;s1s3s7;s2s4s7;s1;s2;s13;s14;s5;s6;s6;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.275621 0.000000 2.304017 4.022413 0.000000 4.425056 2.303138 3.080333 0.000000 3.117166 3.429504 3.237634 3.024160 0.000000 2.967149 4.643591 3.890078 4.508073 1.535913 0.000000 2.356364 2.357968 2.439836 2.441019 1.521494 2.539347 0.000000 4.453844 5.452774 5.336172 5.400699 2.447501 1.528948 3.728349 0.000000 4.408927 3.502706 4.616157 3.481399 1.497748 2.362584 2.520413 2.343896 0.000000 4.996454 4.702076 5.578669 4.801806 2.348474 2.359735 3.561852 1.491358 1.336431 0.000000 1.367571 3.462209 1.223414 3.132400 2.473571 2.981279 1.519800 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0.71665 0.96677 0.94084 0.02854 0.18205 0.08623 1.17418 0.81433 0.72677 0.67332 0.90632 0.93639 0.89555 0.17482 0.22267 0.16050 1.17418 0.81434 0.72680 0.67232 0.91802 0.93655 0.88346 0.19106 0.22512 0.14108 0.51522 0.20140 0.52006 0.26402 0.51692 0.23547 0.50921 0.20544 0.51636 0.25973 0.51831 0.26198 0.52129 0.23054 0.52123 0.23982 0.51786 0.25769 0.51770 0.25350 0.51797 0.25968 0.51741 0.25392 0.51259 0.25744 0.51173 0.27090 0.51271 0.25967 0.51178 0.27218 0.51264 0.25871 0.51257 0.25785 -0.9118 -0.5407 -3.3578 3.5211 -76.0343 -90.0825 -105.9880 -0.4711 -2.9845 -5.3714 14.6673 0.6190 -15.2864 -0.4711 -2.9845 -5.3714 21.6297 -1.8337 -1.3561 -4.3997 29.8516 -7.0547 -7.5457 -11.3994 -8.6986 2.8175 -2959.1668 -1935.7896 -597.1275 -24.7533 -23.6107 -22.3443 26.2857 -5.7031 -5.9275 -804.3314 -671.3455 -445.9930 -11.9326 9.1344 7.8609 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,5,7,11,12,3,4,1,2/E:(1,2)(3,4)(11,12)(13,14)(15,16)/CRV:5.3,7.3,11.3,12.3,13.1,14.1/rA:34OOO1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8s9;s1s3s7;s2s4s7;s1;s2;s13;s14;s5;s6;s6;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.561296 0.000000 2.331714 3.383863 0.000000 4.682232 2.328499 3.759617 0.000000 3.417972 3.782264 3.146923 2.898298 0.000000 3.409833 4.999237 3.679377 4.454747 1.566955 0.000000 2.408552 2.397659 2.477390 2.492433 1.559395 2.601904 0.000000 4.883027 6.118787 5.178448 5.215877 2.498160 1.561906 3.804683 0.000000 4.667486 4.380497 4.604549 3.101895 1.526121 2.420253 2.583440 2.390736 0.000000 5.327082 5.635591 5.511357 4.454712 2.390681 2.416344 3.635078 1.522660 1.357689 0.000000 1.392644 2.863213 1.251988 3.510319 2.534771 3.025070 1.530926 4.529178 3.912624 4.790705 0.000000 3.533657 1.393164 3.010510 1.249588 2.563964 3.965107 1.535242 4.975209 3.131518 4.436767 2.498041 0.000000 1.498475 4.656421 2.757795 5.899665 4.687043 4.475745 3.800089 5.976135 6.046230 6.633401 2.451544 4.789202 0.000000 4.989428 1.497770 4.509404 2.759935 5.017426 6.366239 3.795154 7.396647 5.423910 6.743390 4.244321 2.454819 5.942458 0.000000 2.425891 5.619488 4.246354 7.068949 5.705194 5.264588 4.818173 6.615990 6.909990 7.336210 3.720423 5.884691 1.524690 6.909381 0.000000 5.396109 2.425495 5.258766 4.247564 6.205081 7.401438 4.803526 8.525417 6.698209 7.965109 4.972305 3.722299 6.124876 1.524583 6.885009 0.000000 3.926372 4.033569 2.927517 2.759861 1.109008 2.221710 2.159239 3.083645 2.167213 3.031296 2.776417 2.739497 5.005307 5.098953 6.213606 6.379589 0.000000 3.520279 5.494767 3.436841 4.964360 2.229672 1.103836 3.167611 2.232318 3.326107 3.324635 3.108634 4.493624 4.266376 6.846298 5.162588 7.855315 2.421248 0.000000 2.820050 4.907040 3.797733 4.858369 2.196759 1.106457 2.614461 2.194930 2.992651 2.990069 2.892347 4.120033 3.909797 6.361765 4.449080 7.214966 3.056734 1.781485 0.000000 2.385769 2.616477 3.317165 3.181899 2.194784 2.856815 1.105091 3.895712 2.804580 3.673175 2.143831 2.151288 3.882499 4.048533 4.578149 4.855204 3.080805 3.621648 2.488818 0.000000 5.624282 6.868257 5.582820 5.726178 3.100174 2.225021 4.557148 1.109460 3.046986 2.173066 5.150284 5.640417 6.585214 8.090699 7.315884 9.291496 3.334302 2.431881 3.057096 4.830403 0.000000 5.207621 6.780081 5.896222 6.119013 3.396534 2.231207 4.484020 1.106532 3.234836 2.203212 5.132986 5.755977 6.236203 8.115279 6.632055 9.140632 4.108851 2.847209 2.388423 4.340973 1.776411 0.000000 5.247189 4.148844 5.052186 2.614854 2.300929 3.468905 2.940786 3.447141 1.093599 2.187358 4.401169 2.941889 6.670266 4.945574 7.566349 6.286701 2.725712 4.339854 3.965065 3.145986 4.037499 4.243853 0.000000 6.348342 6.442379 6.585411 5.160030 3.445900 3.468884 4.615451 2.308491 2.179285 1.095509 5.847949 5.269000 7.677685 7.448606 8.307078 8.683220 4.024037 4.347240 3.961892 4.554020 2.745026 2.673834 2.628725 0.000000 2.122122 5.296936 2.693977 6.177451 4.670544 4.266576 4.109043 5.752628 6.114699 6.594705 2.704155 5.191439 1.105075 6.587987 2.202650 6.928412 4.836314 3.795928 3.866440 4.377717 6.198252 6.043753 6.842573 7.662693 0.000000 2.119155 4.435601 2.700822 5.873572 5.183739 5.245963 4.120579 6.787784 6.562172 7.312467 2.700885 4.788440 1.104882 5.535638 2.201606 5.565434 5.365081 5.031458 4.789982 4.317821 7.374292 7.152504 7.057265 8.367041 1.789384 0.000000 5.663790 2.120323 5.283427 2.705330 5.174999 6.594817 4.129066 7.427685 5.263467 6.568261 4.902819 2.715221 6.767563 1.105145 7.679957 2.201363 5.314798 7.200892 6.637211 4.280584 8.135735 8.141260 4.596081 7.136134 7.402624 6.472692 0.000000 5.342204 2.118977 4.358403 2.698020 5.161184 6.565846 4.101939 7.627176 5.672327 7.022425 4.395861 2.697901 6.175697 1.104799 7.310096 2.201778 5.001580 6.911803 6.709997 4.609810 8.195157 8.446657 5.205484 7.762983 6.684035 5.683643 1.790649 0.000000 2.675545 5.338981 4.668202 7.053289 5.996762 5.734586 4.908569 7.047068 7.076658 7.582989 3.995352 5.818523 2.177387 6.548569 1.103243 6.342892 6.594590 5.815446 4.852754 4.497727 7.854986 7.047637 7.616998 8.505687 3.115191 2.549737 7.289835 7.077946 0.000000 3.399247 6.508934 4.890760 7.987569 6.659165 6.168185 5.807443 7.526039 7.925971 8.334928 4.582937 6.823211 2.164905 7.722826 1.105310 7.597544 7.074942 5.927747 5.405145 5.647161 8.147854 7.527848 8.600122 9.320016 2.554681 2.551020 8.562013 8.053821 1.790913 0.000000 2.683185 6.079085 4.668061 7.314406 5.565490 4.860761 4.905271 6.062409 6.670662 6.900149 4.002712 6.160523 2.179061 7.464576 1.103424 7.571538 6.177823 4.791636 3.950271 4.562147 6.768519 5.925078 7.425486 7.820612 2.550573 3.115706 8.132543 7.908677 1.789865 1.790488 0.000000 6.483702 3.398475 6.187468 4.893119 7.128140 8.397074 5.795704 9.477205 7.536145 8.831587 6.000457 4.585221 7.168257 2.164365 7.937741 1.105318 7.227356 8.848038 8.264415 5.888614 10.213637 10.127838 7.019271 9.498461 7.950530 6.545162 2.551374 2.552558 7.379174 8.606580 8.654368 0.000000 5.369454 2.679257 5.688257 4.670263 6.346096 7.438865 4.898898 8.500958 6.732082 7.919090 5.174229 4.005536 6.168653 2.178415 6.713310 1.103354 6.701630 7.994408 7.118282 4.698039 9.360106 9.003876 6.336754 8.584352 7.072663 5.723139 2.549620 3.115326 6.037536 7.474570 7.334008 1.790998 0.000000 5.030908 2.678433 4.842295 4.665379 6.335274 7.414040 4.876756 8.676428 7.056442 8.299908 4.697921 3.993807 5.515019 2.177109 6.289254 1.103208 6.456265 7.735979 7.187354 5.000782 9.412323 9.281747 6.791451 9.112210 6.318600 4.814986 3.114200 2.547826 5.782461 6.889109 7.087239 1.790857 1.790279 0.000000 0.5035886 0.3987263 0.2477095 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= 194 194 194 195 195 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 8778 NPrTT= 44346 LenC2= 7945 LenP2D= 25598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.97D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -767.551668451635 -767.456802348965 0.094866102670 -767.789697979341 -0.332895630376 -767.794393933696 -0.004695954355 -767.914626852092 -0.120232918396 -767.970082720299 -0.055455868208 -767.970564050202 -0.000481329902 -767.970610555835 -0.000046505633 -767.970622793994 -0.000012238159 -767.970585800091 0.000036993903 -767.970585580530 0.000000219562 -767.970586021362 -0.000000440833 -767.970586090361 -0.000000068999 -767.970586110897 -0.000000020535 -767.970586111590 -0.000000000693 -767.970586111606 -0.000000000016 -767.970586111592 0.000000000015 -767.970586112 17 7.654769153209e+02 -4.100205336561e+03 1.414067114314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.58741794e-01 -2.12721745e-01 -1.32104942e+00 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 8 8 8 8 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 0.006140772 -0.009929123 -0.018088467 -0.010843470 -0.002127679 -0.019482008 -0.007559788 0.021712917 0.032387834 0.017330947 -0.000280571 0.034330651 -0.003609596 -0.007070993 0.001561937 -0.014816121 0.000890398 0.000134960 0.005460740 0.010477931 -0.012036572 -0.006149787 -0.006426897 -0.003863398 0.014124980 0.001365861 0.001003125 0.003993454 -0.014621567 -0.005536213 0.028037808 -0.016832318 -0.013508907 -0.035633541 0.002893396 -0.013303044 -0.026456457 0.016716746 0.002647035 0.030322882 0.007862649 0.001414601 0.003056039 -0.005752996 -0.006925324 -0.005496476 -0.001249761 -0.007504209 0.001073762 0.005678431 0.007658749 -0.005077424 0.002825187 0.002414095 0.001354372 0.005781615 -0.001463378 -0.001319970 -0.003987514 -0.001735588 -0.004901935 -0.007146851 0.004341317 -0.006021945 -0.005719001 -0.004051500 0.009546605 0.004047121 0.002281262 0.003797876 -0.009236161 -0.003441127 -0.000518700 0.000789773 0.008224639 0.002906210 0.005510874 0.005238899 0.001991235 -0.003168402 0.007383185 -0.000211180 0.002981068 0.007619662 0.001792335 0.003531391 -0.005318926 -0.004726105 0.004056644 0.001927450 -0.003895051 -0.005449594 -0.000190264 0.005914022 0.001580214 0.001997138 0.001752004 -0.005471462 -0.003370692 -0.001358497 0.005768673 -0.002746921 0.035633541 0.010444810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.991391291701 -767.991448700335 -0.000057408634 -767.991448463999 0.000000236335 -767.991448906048 -0.000000442048 -767.991449135705 -0.000000229658 -767.991449158878 -0.000000023172 -767.991449160522 -0.000000001645 -767.991449160600 -0.000000000078 -767.991449160620 -0.000000000020 -767.991449160639 -0.000000000019 -767.991449161 10 7.642970488432e+02 -4.063287423731e+03 1.396516260931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809012 -18.807623 -18.765073 -18.761963 -10.032891 -10.031962 -9.959243 -9.958344 -9.933773 -9.911985 -9.898958 -9.897409 -9.895214 -9.894786 -9.892993 -9.890417 -1.013268 -1.007139 -0.933897 -0.932158 -0.772746 -0.730900 -0.706695 -0.691560 -0.635976 -0.623142 -0.593679 -0.568798 -0.524694 -0.516003 -0.494711 -0.479543 -0.459796 -0.449469 -0.443906 -0.433219 -0.430646 -0.411853 -0.402989 -0.392931 -0.373748 -0.370769 -0.358870 -0.355730 -0.353700 -0.351131 -0.333136 -0.330566 -0.321665 -0.315217 -0.310694 -0.307599 -0.302693 -0.297526 -0.295847 -0.293203 -0.260368 -0.257766 -0.232427 -0.228532 -0.206184 -0.057096 -0.044085 -0.012137 0.044935 0.057020 0.081043 0.086103 0.092974 0.102116 0.104536 0.115926 0.123042 0.128743 0.132008 0.143399 0.145837 0.150053 0.156015 0.159135 0.161257 0.162183 0.167262 0.177353 0.180144 0.185175 0.185883 0.193757 0.194987 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80901 -18.80762 -18.76507 -18.76196 -10.03289 -10.03196 -9.95924 -9.95834 -9.93377 -9.91199 -9.89896 -9.89741 -9.89521 -9.89479 -9.89299 -9.89042 -1.01327 -1.00714 -0.93390 -0.93216 -0.77275 -0.73090 -0.70669 -0.69156 -0.63598 -0.62314 -0.59368 -0.56880 -0.52469 -0.51600 -0.49471 -0.47954 -0.45980 -0.44947 -0.44391 -0.43322 -0.43065 -0.41185 -0.40299 -0.39293 -0.37375 -0.37077 -0.35887 -0.35573 -0.35370 -0.35113 -0.33314 -0.33057 -0.32166 -0.31522 -0.31069 -0.30760 -0.30269 -0.29753 -0.29585 -0.29320 -0.26037 -0.25777 -0.23243 -0.22853 -0.20618 -0.05710 -0.04408 -0.01214 0.04494 0.05702 0.08104 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2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 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|34 H 1S|2S 1.13244 0.85921 0.95390 0.90426 1.10543 1.13123 1.17038 0.30070 0.34255 0.36590 1.13242 0.85924 0.95217 0.90296 1.08190 1.11776 1.21168 0.28291 0.30310 0.42114 1.13254 0.85914 0.97749 0.85030 1.17048 1.13610 1.06949 0.41276 0.36702 0.25374 1.13253 0.85914 0.97673 0.85883 1.19193 1.14538 1.03930 0.33204 0.36921 0.31700 1.17435 0.81409 0.72778 0.59397 0.85864 0.84485 0.91152 0.00716 0.05730 0.16482 1.17431 0.81422 0.72292 0.65395 0.86588 0.86074 0.92658 0.13832 0.09287 0.22830 1.17427 0.81389 0.72534 0.66025 0.83957 0.87352 0.94198 0.07938 0.05146 0.16220 1.17430 0.81424 0.72689 0.64129 0.88460 0.85775 0.91901 0.12979 0.09740 0.21239 1.17448 0.81407 0.75817 0.50392 0.94191 0.87814 0.75906 0.16010 0.01240 0.21911 1.17450 0.81414 0.75590 0.52207 0.88156 0.92902 0.75920 0.01800 0.14679 0.24531 1.17465 0.81383 0.80481 0.25504 0.78945 0.83008 0.81038 0.10980 0.09544 0.06948 1.17464 0.81387 0.80248 0.26922 0.90126 0.77024 0.75876 0.06868 0.09506 0.12847 1.17444 0.81421 0.75064 0.60273 0.83862 0.79824 0.93758 0.10427 0.10869 0.09615 1.17444 0.81421 0.75090 0.60336 0.70160 0.91122 0.96118 0.06346 0.09703 0.14766 1.17421 0.81437 0.72615 0.68260 0.91222 0.92905 0.88005 0.19343 0.21677 0.14450 1.17421 0.81437 0.72615 0.68278 0.92789 0.88351 0.90991 0.21160 0.15258 0.19018 0.51032 0.22724 0.51534 0.26170 0.51451 0.25916 0.50482 0.21018 0.51067 0.27169 0.51320 0.27311 0.51257 0.21998 0.51424 0.25632 0.51286 0.25881 0.51267 0.25556 0.51299 0.25927 0.51259 0.25398 0.50853 0.25881 0.50712 0.28038 0.50877 0.26203 0.50714 0.28042 0.50871 0.26144 0.50852 0.25916 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 O O O O 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 -0.265999 -0.265281 -0.229045 -0.222099 -0.154474 -0.478089 -0.321856 -0.457673 -0.221365 -0.246494 0.247034 0.217326 -0.225571 -0.225060 -0.673352 -0.673185 0.262436 0.222954 0.226333 0.285004 0.217632 0.213692 0.267449 0.229443 0.228324 0.231771 0.227742 0.233427 0.232658 0.212501 0.229205 0.212443 0.229855 0.232315 0.00000 -4.67974117e-01 5.66392676e-01 -1.07965863e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1895 1.4396 -2.7442 3.3194 -82.1512 -87.1450 -101.3970 4.6252 -3.1221 -2.5010 8.0799 3.0861 -11.1659 4.6252 -3.1221 -2.5010 3.0387 49.4817 27.5743 -11.9211 55.4819 -7.2049 -4.7854 14.8622 -0.6362 9.9956 -2460.5389 -2746.1074 -526.9754 -139.5615 -67.8248 -195.3518 267.4244 -34.9370 250.6631 -825.6869 -532.2961 -591.0830 77.9485 -8.3665 -51.0723 0 -767.9914492 3.976E-9 5.026E-5 6.007205,2.2944047,-8.3016097,3.43875,-2.3212022,-1.8594678 C01 [X(C12H18O4)] -0.4679741 0.5663927 -1.0796586 @ -0.000017392 -0.000061830 -0.000083130 -0.000091727 -0.000091390 0.000021807 0.000042157 -0.000049535 -0.000151626 -0.000069406 0.000083056 -0.000072245 -0.000082773 -0.000022782 -0.000007954 0.000115955 0.000022802 0.000011266 0.000097711 -0.000019585 -0.000046829 -0.000067534 -0.000025867 -0.000022482 0.000031001 0.000034488 -0.000016763 0.000018603 -0.000033416 0.000009731 -0.000093491 0.000073859 0.000260641 0.000131890 0.000001719 0.000045627 0.000013435 0.000080968 0.000060436 0.000099418 0.000021907 0.000048603 -0.000006269 0.000035283 0.000039763 0.000040634 -0.000020783 0.000031830 -0.000005496 0.000008444 0.000008057 -0.000025996 -0.000008692 -0.000010130 -0.000000445 0.000000136 0.000001999 -0.000017728 0.000003186 -0.000004228 0.000021358 0.000000551 0.000010433 0.000000279 0.000006245 0.000007121 -0.000025380 -0.000029643 0.000012840 0.000002362 0.000009460 -0.000019857 -0.000019369 -0.000026077 -0.000036269 -0.000006963 -0.000016701 -0.000011092 -0.000025919 0.000009742 -0.000022426 -0.000018449 0.000020028 -0.000010695 0.000000400 -0.000011281 -0.000014522 -0.000005040 -0.000007522 -0.000006587 0.000003030 -0.000015227 -0.000017668 -0.000007453 0.000005850 -0.000001085 -0.000012881 0.000012476 -0.000007208 -0.000018522 0.000010130 -0.000007359 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,5,7,11,12,3,4,1,2/E:(1,2)(3,4)(11,12)(13,14)(15,16)/CRV:5.3,7.3,11.3,12.3,13.1,14.1/rA:34OOO1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8s9;s1s3s7;s2s4s7;s1;s2;s13;s14;s5;s6;s6;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000096203 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,5,7,11,12,3,4,1,2/E:(1,2)(3,4)(11,12)(13,14)(15,16)/CRV:5.3,7.3,11.3,12.3,13.1,14.1/rA:34OOO1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8s9;s1s3s7;s2s4s7;s1;s2;s13;s14;s5;s6;s6;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9834.inp" -scrdir="/scratch/" chk=000096203-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000285 0.000068 0.104312 0.029600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.313325e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.4826558922 196 456 196 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,5,7,11,12,3,4,1,2/E:(1,2)(3,4)(11,12)(13,14)(15,16)/CRV:5.3,7.3,11.3,12.3,13.1,14.1/rA:34OOO1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8s9;s1s3s7;s2s4s7;s1;s2;s13;s14;s5;s6;s6;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.561296 0.000000 2.331715 3.383863 0.000000 4.682232 2.328499 3.759618 0.000000 3.417972 3.782263 3.146923 2.898298 0.000000 3.409833 4.999236 3.679378 4.454747 1.566955 0.000000 2.408552 2.397659 2.477391 2.492434 1.559394 2.601903 0.000000 4.883027 6.118787 5.178448 5.215877 2.498160 1.561906 3.804683 0.000000 4.667486 4.380497 4.604549 3.101896 1.526122 2.420253 2.583439 2.390736 0.000000 5.327082 5.635591 5.511357 4.454713 2.390681 2.416343 3.635077 1.522660 1.357689 0.000000 1.392645 2.863213 1.251988 3.510319 2.534771 3.025070 1.530926 4.529177 3.912624 4.790705 0.000000 3.533657 1.393164 3.010510 1.249589 2.563964 3.965107 1.535242 4.975209 3.131518 4.436768 2.498041 0.000000 1.498475 4.656422 2.757795 5.899666 4.687043 4.475745 3.800090 5.976136 6.046230 6.633401 2.451545 4.789202 0.000000 4.989428 1.497770 4.509404 2.759935 5.017426 6.366239 3.795154 7.396647 5.423910 6.743390 4.244321 2.454819 5.942459 0.000000 2.425890 5.619488 4.246354 7.068949 5.705194 5.264588 4.818173 6.615989 6.909989 7.336209 3.720423 5.884691 1.524690 6.909381 0.000000 5.396109 2.425495 5.258766 4.247563 6.205081 7.401438 4.803527 8.525417 6.698209 7.965109 4.972305 3.722299 6.124876 1.524583 6.885009 0.000000 3.926373 4.033569 2.927517 2.759861 1.109008 2.221710 2.159239 3.083645 2.167214 3.031296 2.776417 2.739498 5.005308 5.098953 6.213606 6.379589 0.000000 3.520280 5.494767 3.436842 4.964361 2.229672 1.103836 3.167611 2.232318 3.326107 3.324634 3.108635 4.493624 4.266377 6.846298 5.162589 7.855316 2.421248 0.000000 2.820051 4.907040 3.797734 4.858369 2.196759 1.106457 2.614460 2.194929 2.992650 2.990068 2.892347 4.120033 3.909798 6.361765 4.449080 7.214966 3.056734 1.781485 0.000000 2.385770 2.616477 3.317166 3.181898 2.194784 2.856816 1.105091 3.895712 2.804579 3.673175 2.143832 2.151288 3.882500 4.048533 4.578149 4.855203 3.080806 3.621649 2.488818 0.000000 5.624283 6.868257 5.582821 5.726178 3.100175 2.225021 4.557148 1.109460 3.046985 2.173066 5.150285 5.640417 6.585215 8.090699 7.315884 9.291496 3.334302 2.431881 3.057096 4.830403 0.000000 5.207621 6.780081 5.896222 6.119013 3.396534 2.231207 4.484020 1.106532 3.234835 2.203211 5.132986 5.755977 6.236204 8.115279 6.632055 9.140632 4.108851 2.847209 2.388422 4.340973 1.776411 0.000000 5.247190 4.148844 5.052187 2.614854 2.300930 3.468905 2.940787 3.447141 1.093600 2.187358 4.401170 2.941890 6.670267 4.945574 7.566350 6.286701 2.725713 4.339854 3.965065 3.145987 4.037499 4.243853 0.000000 6.348343 6.442379 6.585412 5.160030 3.445900 3.468884 4.615450 2.308491 2.179284 1.095509 5.847949 5.269000 7.677686 7.448606 8.307078 8.683220 4.024037 4.347240 3.961892 4.554020 2.745025 2.673833 2.628725 0.000000 2.122122 5.296935 2.693977 6.177450 4.670544 4.266575 4.109042 5.752628 6.114699 6.594704 2.704155 5.191439 1.105074 6.587987 2.202651 6.928412 4.836314 3.795928 3.866440 4.377717 6.198252 6.043753 6.842573 7.662693 0.000000 2.119155 4.435601 2.700821 5.873571 5.183738 5.245963 4.120579 6.787783 6.562172 7.312467 2.700885 4.788440 1.104882 5.535638 2.201606 5.565434 5.365081 5.031459 4.789982 4.317821 7.374293 7.152505 7.057266 8.367041 1.789384 0.000000 5.663790 2.120324 5.283427 2.705329 5.174999 6.594816 4.129066 7.427685 5.263467 6.568261 4.902819 2.715221 6.767563 1.105145 7.679957 2.201363 5.314798 7.200892 6.637211 4.280584 8.135735 8.141260 4.596081 7.136134 7.402624 6.472691 0.000000 5.342204 2.118976 4.358403 2.698020 5.161183 6.565845 4.101939 7.627176 5.672327 7.022425 4.395861 2.697900 6.175697 1.104799 7.310095 2.201778 5.001580 6.911803 6.709996 4.609810 8.195157 8.446657 5.205484 7.762982 6.684035 5.683642 1.790649 0.000000 2.675544 5.338981 4.668202 7.053289 5.996761 5.734586 4.908568 7.047067 7.076657 7.582988 3.995352 5.818522 2.177387 6.548569 1.103243 6.342892 6.594590 5.815446 4.852754 4.497727 7.854986 7.047637 7.616998 8.505686 3.115191 2.549737 7.289835 7.077946 0.000000 3.399246 6.508934 4.890760 7.987569 6.659164 6.168185 5.807442 7.526038 7.925971 8.334927 4.582937 6.823211 2.164905 7.722826 1.105309 7.597544 7.074942 5.927747 5.405145 5.647161 8.147854 7.527848 8.600122 9.320015 2.554681 2.551020 8.562012 8.053821 1.790913 0.000000 2.683185 6.079085 4.668061 7.314406 5.565490 4.860761 4.905271 6.062409 6.670662 6.900148 4.002713 6.160523 2.179062 7.464576 1.103424 7.571538 6.177823 4.791637 3.950271 4.562147 6.768519 5.925078 7.425487 7.820612 2.550574 3.115706 8.132543 7.908677 1.789865 1.790488 0.000000 6.483703 3.398475 6.187468 4.893119 7.128140 8.397074 5.795705 9.477205 7.536145 8.831587 6.000457 4.585221 7.168258 2.164365 7.937741 1.105318 7.227356 8.848038 8.264415 5.888614 10.213638 10.127838 7.019271 9.498461 7.950530 6.545162 2.551375 2.552559 7.379174 8.606580 8.654368 0.000000 5.369454 2.679257 5.688257 4.670262 6.346095 7.438864 4.898898 8.500958 6.732082 7.919089 5.174229 4.005535 6.168653 2.178415 6.713310 1.103354 6.701630 7.994408 7.118282 4.698038 9.360106 9.003876 6.336753 8.584352 7.072662 5.723139 2.549620 3.115325 6.037536 7.474570 7.334008 1.790998 0.000000 5.030909 2.678434 4.842295 4.665379 6.335274 7.414040 4.876757 8.676428 7.056442 8.299908 4.697921 3.993807 5.515019 2.177109 6.289254 1.103208 6.456265 7.735980 7.187354 5.000782 9.412323 9.281747 6.791451 9.112210 6.318600 4.814986 3.114200 2.547826 5.782461 6.889108 7.087240 1.790857 1.790279 0.000000 C12H18O4 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,10,8,9,6,5,7,11,12,3,4,1,2/E:(1,2)(3,4)(11,12)(13,14)(15,16)/CRV:5.3,7.3,11.3,12.3,13.1,14.1/rA:34OOO1O1CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8s9;s1s3s7;s2s4s7;s1;s2;s13;s14;s5;s6;s6;s7;s8;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5035886 0.3987263 0.2477095 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= 8778 NPrTT= 44346 LenC2= 7945 LenP2D= 25598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.97D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 193 194 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -767.590919192539 -767.437794172208 0.153125020331 -767.812806144595 -0.375011972387 -767.676874653057 0.135931491538 -767.960456229715 -0.283581576659 -767.990947170664 -0.030490940949 -767.991172374712 -0.000225204047 -767.991428470480 -0.000256095768 -767.991449165255 -0.000020694775 -767.991451260281 -0.000002095026 -767.991466314403 -0.000015054122 -767.991466412167 -0.000000097764 -767.991466447326 -0.000000035159 -767.991466574135 -0.000000126809 -767.991466592328 -0.000000018193 -767.991466593606 -0.000000001278 -767.991466593636 -0.000000000030 -767.991466593661 -0.000000000025 -767.991466594 18 7.642970210497e+02 -4.063287354769e+03 1.396516211234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203046. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 1.81D+02 7.14D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 7.72D+01 2.97D+00. 102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 1.73D-01 5.79D-02. 102 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 8.85D-05 7.96D-04. 56 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 7.38D-09 8.99D-06. 3 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 6.31D-13 4.65D-08. 1 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 2.35D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 468 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.660 3.039 149.376 4.279 -0.817 108.321 245.211 4.813 232.577 13.760 -14.487 209.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1994.700S 2017-06-29T13:14:37.000+02:00 -18.80901 -18.80762 -18.76508 -18.76197 -10.03289 -10.03196 -9.95924 -9.95834 -9.93377 -9.91199 -9.89896 -9.89741 -9.89521 -9.89478 -9.89299 -9.89041 -1.01327 -1.00714 -0.93390 -0.93216 -0.77275 -0.73090 -0.70669 -0.69156 -0.63597 -0.62314 -0.59368 -0.56880 -0.52469 -0.51600 -0.49471 -0.47954 -0.45980 -0.44947 -0.44391 -0.43322 -0.43065 -0.41186 -0.40299 -0.39293 -0.37375 -0.37077 -0.35887 -0.35573 -0.35370 -0.35113 -0.33314 -0.33056 -0.32167 -0.31522 -0.31069 -0.30760 -0.30269 -0.29753 -0.29585 -0.29320 -0.26037 -0.25777 -0.23243 -0.22854 -0.20618 -0.05710 -0.04409 -0.01214 0.04493 0.05702 0.08103 0.08610 0.09298 0.10211 0.10454 0.11593 0.12303 0.12874 0.13201 0.14340 0.14585 0.15005 0.15601 0.15913 0.16126 0.16218 0.16726 0.17735 0.18015 0.18517 0.18589 0.19375 0.19499 0.20796 0.21521 0.22866 0.23354 0.23925 0.25393 0.25565 0.26197 0.26705 0.26897 0.27375 0.28125 0.28499 0.29225 0.29482 0.30350 0.30727 0.31007 0.32531 0.33537 0.34548 0.34755 0.36629 0.37818 0.38636 0.40075 0.40308 0.40565 0.42912 0.43827 0.44061 0.45034 0.45703 0.46350 0.47729 0.49199 0.50470 0.51781 0.52304 0.53455 0.56312 0.56822 0.59462 0.61764 0.63697 0.66427 0.69081 0.71383 0.75125 0.77549 0.79651 0.80085 0.80913 0.82786 0.85775 0.86336 0.87130 0.87463 0.91245 0.91669 0.94323 0.95471 0.97691 0.98058 1.00691 1.01485 1.01855 1.04396 1.05395 1.06188 1.06685 1.07082 1.07902 1.08128 1.09022 1.11558 1.12875 1.13910 1.18943 1.20887 1.22312 1.25606 1.27086 1.30370 1.37780 1.42301 1.51745 1.65844 1.71287 1.75591 1.77963 22.35383 22.44298 22.48748 22.49220 22.51941 22.57357 22.61064 22.61360 22.61914 22.66717 22.68920 22.72910 41.50457 41.51672 41.55640 41.56733 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 O O O O 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 -0.265961 -0.265293 -0.228991 -0.222115 -0.154371 -0.478150 -0.321770 -0.457632 -0.221350 -0.246508 0.246892 0.217365 -0.225597 -0.225056 -0.673356 -0.673187 0.262386 0.222953 0.226347 0.284985 0.217615 0.213684 0.267409 0.229444 0.228341 0.231752 0.227749 0.233416 0.232662 0.212513 0.229204 0.212445 0.229858 0.232316 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 O O O O C C C C C C C C C C C C -0.265961 -0.265293 -0.228991 -0.222115 0.108015 -0.028849 -0.036785 -0.026333 0.046059 -0.017064 0.246892 0.217365 0.234497 0.236109 0.001023 0.001432 0.00000 3.35559443e-01 8.90683088e-01 -8.94063635e-01 1.64660223e+02 3.03854431e+00 1.49376157e+02 4.27935226e+00 -8.16579130e-01 1.08320623e+02 -3.6944 -0.0006 -0.0006 -0.0003 7.1234 9.3414 20.6649 25.5629 56.0717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3729 25.5408 56.0623 60.0449 68.4577 70.4645 78.0708 93.5727 117.9535 147.7520 157.5967 196.5591 232.7604 252.1006 259.1844 261.4482 293.5779 319.2069 341.3872 373.4447 400.5012 489.9893 580.5936 603.7774 674.9215 715.1941 737.8268 766.8951 772.1525 799.3089 800.0581 807.7065 822.2608 834.8701 897.0105 911.5661 918.6238 954.1230 956.8191 991.5330 1019.3053 1022.6676 1025.0640 1072.8262 1082.8253 1106.1425 1112.4433 1115.3203 1118.7349 1129.3894 1135.2142 1136.0238 1164.8569 1195.8581 1232.8008 1249.0718 1250.2394 1259.7881 1281.6173 1291.8922 1298.5107 1316.5723 1346.7141 1355.8583 1356.9834 1400.0607 1400.6980 1463.0033 1463.5762 1464.9211 1473.7617 1474.2762 1480.8329 1486.1498 1486.4835 1627.8481 1632.7903 1644.1415 2970.5417 2983.8990 2995.9247 2996.3837 2999.2869 3011.2410 3011.4577 3027.0660 3039.9335 3069.7060 3070.6345 3070.7903 3092.4931 3092.8390 3108.0345 3109.0868 3143.2597 3182.4256 3.9111 3.7722 2.7692 2.8319 3.4599 3.6220 3.2947 3.4459 2.5133 3.0496 2.8836 2.5894 2.2737 2.2120 1.6698 2.3241 3.7760 4.4410 4.2636 3.3100 3.9156 2.6814 4.4620 4.1169 3.9187 3.7842 1.6978 5.2196 5.1678 1.1095 1.1044 3.5335 3.9818 1.6585 2.2884 5.2903 2.6739 1.4615 2.9484 2.3024 1.9641 2.3616 2.5074 1.9114 1.9018 2.8566 2.2612 2.2278 1.4903 2.2295 1.4732 1.4699 1.8484 1.3030 1.6224 1.1419 1.1363 1.3799 1.4092 1.7032 1.2920 1.3349 1.6603 1.4017 1.3790 1.2634 1.2643 1.0402 1.0412 1.0865 1.0619 1.0628 1.0923 1.0678 1.0683 8.7372 6.8671 11.1716 1.0630 1.0832 1.0358 1.0359 1.0662 1.0582 1.0582 1.0946 1.0835 1.1065 1.1047 1.1044 1.0985 1.0985 1.1026 1.1027 1.0876 1.1049 0.0010 0.0014 0.0051 0.0060 0.0096 0.0106 0.0118 0.0178 0.0206 0.0392 0.0422 0.0589 0.0726 0.0828 0.0661 0.0936 0.1917 0.2666 0.2928 0.2720 0.3700 0.3793 0.8862 0.8842 1.0517 1.1404 0.5446 1.8087 1.8154 0.4177 0.4165 1.3582 1.5862 0.6811 1.0849 2.5900 1.3294 0.7839 1.5904 1.3336 1.2023 1.4552 1.5523 1.2962 1.3138 2.0593 1.6487 1.6328 1.0989 1.6755 1.1186 1.1177 1.4777 1.0979 1.4528 1.0496 1.0464 1.2903 1.3638 1.6748 1.2835 1.3633 1.7741 1.5182 1.4961 1.4591 1.4614 1.3117 1.3141 1.3738 1.3588 1.3610 1.4112 1.3895 1.3907 13.6411 10.7866 17.7928 5.5263 5.6825 5.4777 5.4796 5.6508 5.6534 5.6544 5.9094 5.8993 6.1434 6.1369 6.1357 6.1898 6.1909 6.2756 6.2802 6.3314 6.5930 0.7424 0.7833 0.0897 1.0256 1.2384 0.9583 0.4440 0.4316 1.6181 1.8836 0.7219 5.5522 5.2974 2.6840 2.3103 1.9114 3.0101 10.4704 6.3649 5.8486 2.1912 1.8048 16.2480 10.3038 8.0443 10.1923 44.3233 1.2817 0.8751 4.2683 4.8654 5.4570 8.2495 3.0430 2.7301 18.0922 15.1046 3.4827 10.9693 12.3226 25.8356 40.5544 96.5983 8.2794 27.4427 224.6214 38.7473 59.9637 62.5809 176.8858 12.1923 7.1685 87.5512 2.8685 106.1231 1.6538 1.0163 46.6543 56.2198 32.5078 4.9993 19.4593 14.5897 3.1274 1.6240 17.4340 26.9525 12.6354 9.3228 8.8116 5.6501 1.8887 9.1774 13.2441 14.6680 84.7058 26.2322 238.6561 53.6222 8.5593 19.9340 21.2787 20.3169 19.1405 17.2779 34.4431 1.9353 6.3898 7.3824 35.4286 30.6363 29.2301 41.6730 40.7804 9.9220 18.1155 8 8 8 8 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 0.04 -0.03 -0.03 -0.02 0.08 0.03 -0.09 -0.02 0.00 -0.01 -0.06 -0.17 -0.02 -0.04 0.02 -0.04 -0.04 0.07 -0.04 -0.02 -0.02 -0.05 -0.03 0.10 -0.05 -0.02 0.01 -0.06 -0.02 0.05 -0.04 -0.02 -0.01 -0.02 -0.01 -0.06 0.09 -0.04 -0.03 0.01 0.10 -0.01 0.26 -0.06 -0.07 0.01 0.20 0.13 0.01 -0.06 0.01 0.00 -0.05 0.09 -0.07 -0.02 0.07 -0.08 -0.01 -0.01 -0.02 -0.05 0.13 -0.08 -0.02 0.14 -0.05 -0.02 -0.03 -0.07 -0.01 0.06 0.03 0.03 -0.10 0.04 -0.10 0.06 0.06 0.14 -0.12 -0.04 -0.01 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