Gaussian 09 GINC-KIMIK2069 CBGUSER 000273861 EM64L-G09RevD.01 12-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 196.11529999999993 0 1 AuxInfo=1/0/N:14,12,10,11,7,8,13,5,6,15,9,3,4,1,2/E:(3,4)(5,6)(8,9)(14,15)/CRV:10.3,13.1/rA:33OOOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1s2;s7;s8;s10s11;s9;s9;s3s4s13;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25762.inp" -scrdir="/scratch/" chk=000273861.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 000273861 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 5 9 6 9 15 33 15 6 7 16 8 17 10 18 19 11 20 21 13 14 12 22 23 12 24 25 26 27 15 28 29 30 31 32 1.4604 1.4385 1.4615 1.442 1.3798 0.9933 1.2092 1.5463 1.5206 1.1146 1.5216 1.1104 1.5351 1.1093 1.1072 1.5374 1.1065 1.1128 1.5452 1.5154 1.5381 1.1088 1.1085 1.538 1.108 1.1094 1.1061 1.109 1.4937 1.1158 1.1146 1.0957 1.1003 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 6 15 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 10 10 18 6 6 6 11 11 20 1 1 1 2 2 13 7 7 7 12 12 22 8 8 8 12 12 24 10 10 10 11 11 26 9 9 9 15 15 28 9 9 9 30 30 31 3 3 4 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 9 9 33 6 7 16 7 16 16 5 8 17 8 17 17 10 18 19 18 19 19 11 20 21 20 21 21 2 13 14 13 14 14 12 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 4 13 13 108.7644 109.7368 112.8676 102.7444 108.5488 106.0926 113.11 112.5646 112.9304 103.6563 108.942 104.8085 113.5557 112.7552 112.291 110.3759 109.4197 110.6669 110.2563 110.9076 105.0869 112.0263 109.5262 109.3438 110.6832 109.5076 105.5419 106.7277 109.6538 108.1141 109.0732 109.8047 113.2586 114.5393 109.4434 108.5372 109.4263 108.9512 105.5546 115.2046 108.3565 109.0668 109.0665 109.404 105.2745 113.8767 110.1922 108.2582 110.3866 108.5144 105.21 114.1349 107.9721 109.7991 108.8708 109.6665 106.0675 112.159 110.2085 111.1235 107.0701 108.9612 107.1102 119.0915 109.0664 131.7752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 9 9 9 5 5 5 9 9 9 6 6 6 33 33 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 2 2 2 5 5 5 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 13 13 13 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 5 5 9 9 9 6 6 6 9 9 9 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 7 16 2 13 14 5 8 17 1 13 14 4 13 2 8 17 2 8 17 2 8 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 12 24 25 12 24 25 12 24 25 15 28 29 15 28 29 15 28 29 30 31 32 30 31 32 30 31 32 11 26 27 11 26 27 11 26 27 10 26 27 10 26 27 10 26 27 3 4 3 4 3 4 28.2717 148.2949 -90.0689 -18.4479 99.5642 -136.5179 17.1011 138.3126 -101.3205 -0.1113 -118.5039 116.8435 -2.3701 -179.7391 -27.0577 -145.1145 85.7186 -143.8733 98.0699 -31.097 86.6289 -31.4279 -160.5948 172.5601 51.0567 -64.2808 -74.1003 164.3963 49.0589 55.2108 -66.2926 178.37 -161.4745 75.314 -39.8872 -46.5182 -169.7296 75.0692 82.884 -40.3275 -155.5287 54.0318 -69.2597 176.0127 175.0379 51.7464 -62.9813 -68.9871 167.7214 52.9937 -32.9553 -155.4055 90.4923 89.6011 -32.8491 -146.9513 -154.4486 83.1012 -31.0009 -85.5872 35.6067 150.8224 30.9556 152.1495 -92.6349 153.5589 -85.2473 29.9684 -70.3366 48.8497 167.4244 173.5805 -67.2332 51.3415 51.384 170.5703 -70.855 -75.417 49.2426 163.8054 47.8837 172.5432 -72.894 162.8281 -72.5123 42.0505 89.0288 -35.5266 -150.3369 -148.902 86.5426 -28.2677 -34.2401 -158.7955 86.3942 -126.5965 56.4867 112.7089 -64.2079 -2.9345 -179.8513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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= 7556 LenP2D= 25487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.77D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00191 0.00361 0.00507 0.00590 0.00609 0.00640 0.00908 0.01844 0.01947 0.01997 0.03308 0.03494 0.03768 0.04011 0.04059 0.04147 0.04293 0.04407 0.04642 0.04727 0.04809 0.05021 0.05206 0.05334 0.05385 0.05695 0.05859 0.05915 0.06943 0.07521 0.07642 0.07805 0.08447 0.08550 0.08585 0.08909 0.08945 0.09465 0.09887 0.10114 0.11059 0.12517 0.12518 0.13512 0.14061 0.14749 0.15599 0.15659 0.15861 0.16049 0.16165 0.17511 0.18758 0.20011 0.20227 0.22733 0.24480 0.25172 0.27167 0.28073 0.28105 0.28556 0.29005 0.29677 0.30110 0.30492 0.31820 0.31925 0.32186 0.32284 0.32531 0.32658 0.32676 0.32720 0.32728 0.32775 0.32805 0.32915 0.32969 0.33062 0.33513 0.33772 0.33902 0.34121 0.34394 0.34893 0.35525 0.37886 0.41627 0.48852 0.50501 0.93728 RFO step: Lambda=-1.03917773D-07. 1 2 3 0.00113538 0.00000106 0.00000000 0.00000061 0.00000015 0.00000015 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 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.82100 2.79843 2.81081 2.78714 2.66285 1.88218 2.35690 2.91981 2.89444 2.08892 2.89869 2.10129 2.92950 2.09091 2.09473 2.94309 2.08999 2.08920 2.90981 2.90299 2.93741 2.09726 2.09373 2.94130 2.09190 2.09447 2.09692 2.09373 2.86705 2.09071 2.08745 2.08667 2.08359 2.08617 1.89637 1.86892 1.89954 1.80074 1.89819 1.88613 1.98110 1.93097 1.95758 1.81277 1.89474 1.89284 2.02376 1.89631 1.93608 1.97546 1.89674 1.89511 1.90546 1.92357 1.86402 1.99199 1.89308 1.87565 1.92007 1.90946 1.86925 1.86526 1.94447 1.88214 1.88459 1.93897 1.94719 2.02999 1.90501 1.88116 1.88396 1.90157 1.85459 2.03522 1.87854 1.90824 1.90491 1.87987 1.84849 1.99271 1.92431 1.87479 1.92834 1.88683 1.85013 2.02509 1.90189 1.91360 1.87846 1.87860 1.85905 1.92768 1.90961 1.93350 1.88964 1.90484 1.89779 2.11476 1.90388 2.26446 0.37289 2.48137 -1.67263 -0.05570 1.99917 -2.14167 0.52958 2.69279 -1.48526 -0.30354 -2.39732 1.74537 0.00873 -3.12014 -0.54607 -2.62295 1.46632 -2.59709 1.60921 -0.58471 1.46758 -0.60931 -2.80322 3.03393 0.91401 -1.10739 -1.25576 2.90750 0.88610 0.94877 -1.17115 3.09063 -2.78952 1.34654 -0.66882 -0.75806 -2.90518 1.36265 1.41551 -0.73161 -2.74697 0.93502 -1.20087 3.07516 3.05003 0.91414 -1.09302 -1.19096 2.95633 0.94917 -0.59909 -2.74519 1.53776 1.53330 -0.61280 -2.61303 -2.70102 1.43607 -0.56416 -1.07351 1.04911 3.07757 0.96965 3.09227 -1.16246 3.10511 -1.05546 0.97300 -1.01937 1.05906 -3.13206 -3.05796 -0.97954 1.11253 1.12132 -3.08344 -0.99138 -1.24281 0.94003 2.94844 0.90409 3.08693 -1.18785 2.91096 -1.18938 0.81902 1.47262 -0.70809 -2.72541 -2.67819 1.42428 -0.59303 -0.67895 -2.85966 1.40621 -2.96486 0.19090 1.18329 -1.94413 -0.81436 2.34140 -0.00006 0.00010 0.00002 -0.00009 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00002 0.00002 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00007 -0.00011 -0.00010 0.00014 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00008 -0.00006 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00006 0.00002 0.00010 -0.00010 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00004 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00008 0.00001 -0.00015 0.00000 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00004 0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00014 0.00022 -0.00023 0.00012 -0.00007 0.00013 -0.00005 -0.00003 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-0.00027 -0.00051 -0.00052 -0.00048 0.00132 0.00141 0.00129 0.00130 0.00139 0.00127 0.00136 0.00145 0.00133 -0.00008 -0.00006 -0.00007 -0.00008 -0.00006 -0.00007 -0.00010 -0.00008 -0.00009 -0.00149 -0.00151 -0.00152 -0.00149 -0.00151 -0.00152 -0.00147 -0.00149 -0.00150 -0.00021 -0.00041 -0.00032 -0.00033 -0.00053 -0.00044 0.00012 -0.00008 0.00001 0.00000 0.00003 0.00012 0.00001 0.00004 0.00013 -0.00043 -0.00040 -0.00032 0.00041 0.00033 0.00035 0.00041 0.00033 0.00035 0.00038 0.00030 0.00032 0.00059 0.00061 0.00058 0.00052 0.00055 0.00052 0.00063 0.00066 0.00063 0.00108 0.00119 0.00142 0.00152 0.00119 0.00129 -0.00025 0.00036 -0.00005 -0.00025 0.00007 0.00002 0.00002 0.00008 0.00004 0.00003 0.00005 0.00003 -0.00002 0.00000 0.00001 -0.00007 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00009 0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00004 -0.00008 0.00003 0.00009 0.00017 -0.00009 -0.00002 -0.00014 -0.00005 0.00004 0.00003 0.00009 -0.00012 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00006 0.00005 0.00000 -0.00007 0.00000 0.00008 -0.00006 -0.00020 -0.00008 0.00007 0.00025 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00014 -0.00006 0.00002 0.00012 0.00005 0.00002 -0.00006 0.00003 0.00001 -0.00005 0.00008 0.00000 -0.00034 0.00003 -0.00012 0.00019 0.00005 0.00025 -0.00016 0.00005 0.00006 0.00005 0.00000 0.00000 0.00000 0.00014 -0.00013 -0.00039 -0.00044 -0.00046 0.00069 0.00062 0.00047 0.00048 0.00059 0.00063 -0.00073 -0.00050 -0.00073 -0.00049 -0.00082 -0.00007 -0.00014 -0.00011 -0.00015 -0.00022 -0.00019 0.00014 0.00007 0.00010 -0.00051 -0.00053 -0.00053 -0.00046 -0.00048 -0.00048 -0.00069 -0.00071 -0.00071 0.00133 0.00142 0.00130 0.00135 0.00144 0.00132 0.00126 0.00135 0.00123 -0.00009 -0.00006 -0.00008 -0.00010 -0.00007 -0.00008 -0.00008 -0.00005 -0.00007 -0.00154 -0.00156 -0.00156 -0.00157 -0.00158 -0.00158 -0.00151 -0.00153 -0.00153 0.00174 0.00177 0.00201 0.00160 0.00162 0.00187 0.00197 0.00200 0.00224 0.00147 0.00147 0.00154 0.00145 0.00145 0.00152 0.00118 0.00117 0.00124 0.00048 0.00039 0.00041 0.00046 0.00037 0.00039 0.00048 0.00039 0.00041 0.00062 0.00067 0.00065 0.00054 0.00059 0.00057 0.00065 0.00070 0.00068 -0.00203 -0.00240 -0.00197 -0.00235 -0.00238 -0.00275 2.82075 2.79879 2.81075 2.78689 2.66292 1.88220 2.35692 2.91989 2.89449 2.08895 2.89873 2.10132 2.92947 2.09091 2.09474 2.94302 2.08999 2.08920 2.90981 2.90297 2.93742 2.09725 2.09373 2.94132 2.09190 2.09448 2.09694 2.09372 2.86705 2.09062 2.08749 2.08667 2.08359 2.08618 1.89635 1.86887 1.89946 1.80077 1.89827 1.88631 1.98101 1.93095 1.95743 1.81272 1.89478 1.89287 2.02385 1.89619 1.93608 1.97548 1.89672 1.89511 1.90549 1.92355 1.86403 1.99193 1.89313 1.87566 1.92001 1.90946 1.86933 1.86520 1.94427 1.88205 1.88466 1.93922 1.94721 2.02998 1.90501 1.88116 1.88395 1.90159 1.85461 2.03508 1.87848 1.90826 1.90503 1.87992 1.84851 1.99265 1.92434 1.87480 1.92829 1.88691 1.85013 2.02475 1.90191 1.91348 1.87865 1.87866 1.85929 1.92753 1.90965 1.93356 1.88969 1.90484 1.89779 2.11476 1.90402 2.26433 0.37250 2.48093 -1.67309 -0.05501 1.99979 -2.14121 0.53006 2.69338 -1.48463 -0.30427 -2.39781 1.74464 0.00824 -3.12096 -0.54613 -2.62309 1.46621 -2.59724 1.60900 -0.58490 1.46772 -0.60924 -2.80313 3.03343 0.91348 -1.10792 -1.25623 2.90702 0.88561 0.94808 -1.17186 3.08992 -2.78819 1.34796 -0.66752 -0.75671 -2.90375 1.36396 1.41677 -0.73026 -2.74574 0.93494 -1.20093 3.07508 3.04994 0.91407 -1.09311 -1.19104 2.95628 0.94910 -0.60064 -2.74675 1.53620 1.53173 -0.61438 -2.61461 -2.70253 1.43454 -0.56569 -1.07177 1.05088 3.07958 0.97124 3.09389 -1.16059 3.10708 -1.05346 0.97525 -1.01789 1.06053 -3.13052 -3.05651 -0.97809 1.11405 1.12249 -3.08227 -0.99013 -1.24233 0.94042 2.94885 0.90455 3.08730 -1.18746 2.91144 -1.18899 0.81944 1.47324 -0.70742 -2.72476 -2.67766 1.42487 -0.59247 -0.67831 -2.85896 1.40688 -2.96688 0.18850 1.18132 -1.94648 -0.81673 2.33865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000016 0.006705 0.001135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.117772e-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 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 5 9 6 9 15 33 15 6 7 16 8 17 10 18 19 11 20 21 13 14 12 22 23 12 24 25 26 27 15 28 29 30 31 32 1.4928 1.4809 1.4874 1.4749 1.4091 0.996 1.2472 1.5451 1.5317 1.1054 1.5339 1.112 1.5502 1.1065 1.1085 1.5574 1.106 1.1056 1.5398 1.5362 1.5544 1.1098 1.108 1.5565 1.107 1.1083 1.1096 1.108 1.5172 1.1064 1.1046 1.1042 1.1026 1.104 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 6 15 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 10 10 18 6 6 6 11 11 20 1 1 1 2 2 13 7 7 7 12 12 22 8 8 8 12 12 24 10 10 10 11 11 26 9 9 9 15 15 28 9 9 9 30 30 31 3 3 4 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 9 9 33 6 7 16 7 16 16 5 8 17 8 17 17 10 18 19 18 19 19 11 20 21 20 21 21 2 13 14 13 14 14 12 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 4 13 13 108.6542 107.0811 108.8358 103.1746 108.7581 108.0674 113.5085 110.6364 112.1609 103.8643 108.5606 108.4517 115.9528 108.6506 110.9293 113.1858 108.6753 108.582 109.175 110.2127 106.8003 114.1325 108.4658 107.4669 110.0121 109.4038 107.1 106.8717 111.4102 107.8385 107.9792 111.0946 111.5659 116.3099 109.1492 107.7827 107.9432 108.952 106.2603 116.6094 107.6322 109.3338 109.1434 107.7084 105.9106 114.1741 110.255 107.4176 110.4857 108.1075 106.0045 116.0291 108.9701 109.6412 107.628 107.6361 106.5155 110.4481 109.4123 110.7813 108.2686 109.1395 108.7351 121.1668 109.0846 129.7438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 9 9 5 5 5 9 9 9 6 6 6 33 33 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 2 2 2 5 5 5 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 13 13 13 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 5 5 5 9 9 9 6 6 6 9 9 9 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 6 7 16 2 13 14 5 8 17 1 13 14 4 13 2 8 17 2 8 17 2 8 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 12 24 25 12 24 25 12 24 25 15 28 29 15 28 29 15 28 29 30 31 32 30 31 32 30 31 32 11 26 27 11 26 27 11 26 27 10 26 27 10 26 27 10 26 27 3 4 3 4 3 21.3653 142.1721 -95.8348 -3.1912 114.5437 -122.7088 30.3427 154.2857 -85.0992 -17.3915 -137.3562 100.0021 0.4999 -178.7708 -31.2873 -150.2838 84.0138 -148.8023 92.2011 -33.5012 84.0859 -34.9106 -160.6129 173.8315 52.3689 -63.449 -71.9499 166.5875 50.7696 54.3607 -67.1019 177.0802 -159.8276 77.1512 -38.3203 -43.4334 -166.4546 78.0739 81.1029 -41.9183 -157.3898 53.573 -68.8048 176.1934 174.754 52.3762 -62.6255 -68.237 169.3852 54.3835 -34.3254 -157.2879 88.1072 87.8519 -35.1106 -149.7155 -154.7568 82.2807 -32.3242 -61.5078 60.1097 176.3318 55.5566 177.174 -66.6039 177.9094 -60.4731 55.749 -58.4053 60.6798 -179.4536 -175.2085 -56.1233 63.7433 64.2466 -176.6682 -56.8016 -71.2077 53.86 168.9333 51.8005 176.8682 -68.0585 166.7857 -68.1466 46.9267 84.3747 -40.5707 -156.1543 -153.4492 81.6054 -33.9783 -38.9012 -163.8466 80.5698 -169.8738 10.9378 67.7978 -111.3906 -46.6593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:14,12,10,11,7,8,13,5,6,15,9,3,4,1,2/E:(3,4)(5,6)(8,9)(14,15)/CRV:10.3,13.1/rA:33OOOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1s2;s7;s8;s10s11;s9;s9;s3s4s13;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311416 0.000000 4.479292 3.549612 0.000000 3.393007 3.107368 2.233467 0.000000 1.460417 2.365194 4.725697 3.120829 0.000000 2.349538 1.461465 4.515044 3.341985 1.546333 0.000000 2.420303 3.656845 6.239381 4.517463 1.520589 2.559126 0.000000 3.656184 2.427944 4.536308 3.239145 2.566533 1.521612 3.466789 0.000000 1.438522 1.441958 3.538205 3.160511 2.356639 2.374541 3.614901 3.577151 0.000000 3.779908 4.536158 6.912170 4.959874 2.508810 3.171508 1.535085 3.431131 4.826574 0.000000 4.338619 3.781052 5.671389 3.934843 2.939007 2.536463 3.281578 1.537423 4.692903 2.578023 0.000000 4.390340 4.328924 6.808794 5.014911 2.992440 2.875132 2.585239 2.596724 5.061417 1.538100 1.537991 0.000000 2.439699 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3.080656 3.969362 4.515141 2.168297 5.270503 5.578329 5.470747 3.492788 1.102588 4.748069 4.397897 2.653522 4.453196 3.398893 4.687418 4.995586 6.016185 5.811091 6.430437 6.084874 4.981261 6.537202 3.795715 3.751040 1.788381 0.000000 3.410850 2.783420 4.974364 4.972979 4.373116 3.878693 5.332365 5.114318 2.186782 6.620949 6.451647 6.715375 2.777909 1.103952 4.204532 5.079466 3.817247 5.769551 4.992707 5.216701 5.258320 7.211152 7.318519 7.231788 6.866876 6.324679 7.809670 3.112779 2.527467 1.799266 1.793412 0.000000 4.992134 4.757800 0.996008 2.379440 5.384011 5.645646 6.797997 5.903812 4.541032 7.573688 6.799612 7.839158 3.256583 5.786964 1.970763 4.767535 6.649429 6.891286 7.459387 6.602406 5.041016 7.275108 8.599865 7.470277 6.322223 8.288309 8.721348 3.567175 3.453805 6.033184 6.668983 5.893153 0.000000 0.9886127 0.3926761 0.3522614 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 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 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= 7494 LenP2D= 25087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.76D-03 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 -729.565856257784 -729.696842024068 -0.130985766284 -729.838265311392 -0.141423287325 -728.874058768726 0.964206542666 -729.818619072209 -0.944560303483 -729.934464060890 -0.115844988680 -729.934761235926 -0.000297175036 -729.935030054414 -0.000268818488 -729.935050855825 -0.000020801411 -729.935291173888 -0.000240318063 -729.935291723863 -0.000000549975 -729.935290820722 0.000000903141 -729.935292393878 -0.000001573155 -729.935292457534 -0.000000063656 -729.935292458604 -0.000000001071 -729.935292458798 -0.000000000194 -729.935292458788 0.000000000010 -729.935292458769 0.000000000020 -729.935292459 18 7.271440327285e+02 -3.977516699927e+03 1.385163755656e+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. 1.85512192e-01 8.13234389e-02 9.43204775e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001026977 -0.015884693 -0.016623632 -0.007795924 0.007687716 0.021673132 -0.023522016 0.003008802 0.018094351 0.056154566 0.026069755 -0.030545718 0.003472750 -0.000486567 -0.003786146 0.000543173 0.003780657 0.000682060 0.000084720 -0.001551625 -0.008787205 -0.002918871 0.007891514 0.010148413 -0.010867007 -0.003701147 -0.003305809 0.008423519 -0.004834604 -0.007883290 0.003140211 0.012006648 0.003202480 0.011306103 0.002421652 0.000342334 -0.019521710 -0.014711078 -0.006465806 -0.003276476 -0.009567390 0.003580428 -0.043469618 -0.014362059 0.020214423 0.007822891 -0.001714228 0.005793728 0.005647651 0.002076905 -0.006890254 -0.000082851 0.002667853 0.000666627 -0.001158027 0.001263249 0.003574416 0.001402098 -0.002103969 -0.000075879 0.003210506 -0.005779127 -0.001566379 -0.000198338 0.001134932 0.001253364 -0.000348593 -0.000648844 -0.000141294 -0.000702933 0.000035603 0.000092733 0.001516080 -0.001628574 -0.000424016 0.000488787 -0.001600440 0.000801037 -0.000690570 0.000019133 -0.001170596 0.003416049 0.000043788 0.005173507 0.007323312 0.004906232 -0.002120363 -0.004541833 -0.000255272 -0.004300302 0.003459636 0.001133770 -0.000649672 -0.003273736 0.002705267 0.002388674 0.003929474 -0.000023860 -0.002945347 0.056154566 0.010739964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.949096228630 -729.949395860808 -0.000299632179 -729.949397267689 -0.000001406880 -729.949535301049 -0.000138033360 -729.949526463367 0.000008837682 -729.949536234718 -0.000009771351 -729.949536512837 -0.000000278119 -729.949536588989 -0.000000076152 -729.949536590178 -0.000000001189 -729.949536590239 -0.000000000060 -729.949536590269 -0.000000000030 -729.949536590 11 7.264407610901e+02 -3.922229824111e+03 1.358059092635e+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. (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 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 -18.808817 -18.768192 -18.761489 -18.757520 -10.041307 -10.005227 -9.945016 -9.937605 -9.919393 -9.893275 -9.891978 -9.891846 -9.890515 -9.889672 -9.887421 -1.016287 -0.974158 -0.935654 -0.886606 -0.754949 -0.721478 -0.685732 -0.676603 -0.650046 -0.583710 -0.580460 -0.564119 -0.512739 -0.507505 -0.495831 -0.452929 -0.451363 -0.422874 -0.417691 -0.413171 -0.404115 -0.398381 -0.389228 -0.376380 -0.368653 -0.354173 -0.352181 -0.344669 -0.337733 -0.335126 -0.331907 -0.326657 -0.312912 -0.293213 -0.281718 -0.277515 -0.276223 -0.270345 -0.269053 -0.264073 -0.234750 -0.207298 -0.201257 -0.050850 0.038586 0.049534 0.063412 0.084613 0.093167 0.095963 0.105324 0.109464 0.114788 0.122430 0.135052 0.136843 0.140061 0.141855 0.150990 0.159834 0.166293 0.171435 0.175563 0.177551 0.183145 0.187754 0.194811 0.199515 0.204823 0.210576 0.222315 0.227973 0.235474 0.242747 0.249149 0.252080 0.270083 0.273426 0.284291 0.293635 0.296371 0.301187 0.315941 0.322021 0.330942 0.343095 0.346156 0.349232 0.369907 0.382549 0.389534 0.394433 0.399477 0.408304 0.415321 0.429220 0.429772 0.441242 0.452588 0.459112 0.479848 0.486546 0.494466 0.511643 0.530230 0.540748 0.563014 0.575346 0.608183 0.621352 0.631136 0.641356 0.662432 0.746170 0.758793 0.785687 0.798857 0.820730 0.854625 0.877454 0.881181 0.908944 0.909773 0.933164 0.942658 0.961157 0.971235 0.984322 0.998780 1.010651 1.038636 1.045028 1.072426 1.087463 1.093136 1.115879 1.119642 1.135011 1.142582 1.147999 1.158503 1.175999 1.194466 1.200566 1.209270 1.256546 1.272730 1.305671 1.365634 1.404015 1.465333 1.513320 1.571657 1.718149 1.793831 1.891301 22.373347 22.447704 22.517325 22.565087 22.582586 22.628317 22.633706 22.646990 22.676454 22.694094 22.695771 41.453801 41.537135 41.572406 41.625584 29.116096 29.116784 29.116571 29.116612 15.958243 15.961815 15.958295 15.957980 15.953855 15.958775 15.959181 15.958139 15.956817 15.956952 15.954918 2.505515 2.245265 2.865460 2.755541 1.410595 1.463548 1.443865 1.570168 1.523364 1.544725 1.529299 1.770265 1.410637 1.663323 1.414099 1.305993 1.572554 1.729736 1.351105 1.481427 1.187387 1.287317 1.301877 1.274324 1.383230 1.449282 1.227870 1.534406 1.605514 1.200551 1.814017 1.333717 1.463941 1.316115 1.479093 1.328868 2.292349 1.464117 1.668062 2.087442 2.425119 2.244803 2.293460 2.270512 1.606365 1.836702 2.151870 1.190701 0.987670 1.432838 1.753050 1.236886 1.091478 1.417082 1.515470 1.495120 1.182546 1.667707 1.442949 1.232420 1.530316 1.320249 1.847434 1.681050 1.536176 1.538597 1.247416 1.479502 1.441117 1.510273 1.376666 1.498457 1.530758 1.704011 1.324415 1.370758 1.538101 1.431913 1.593624 1.359823 1.597524 1.506695 1.563966 1.432342 1.543329 2.250630 1.646867 1.950186 1.613008 1.553423 2.301821 2.576535 1.855406 2.321306 2.199194 1.852286 2.037604 2.000835 2.286622 1.778366 2.672852 2.403561 2.646839 2.225730 1.733125 2.344235 1.699415 1.866624 2.009460 2.169372 2.280680 2.090201 2.537332 2.428293 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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 H 1S 2S 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 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 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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 1.13242 0.85927 0.94316 0.94877 1.01951 1.28691 1.09484 0.25987 0.41964 0.34371 1.13242 0.85927 0.94409 0.94668 0.95761 1.30100 1.14347 0.20310 0.43606 0.38175 1.13239 0.85935 0.95486 0.89303 1.14220 1.03773 1.26009 0.37964 0.24993 0.51138 1.13253 0.85916 0.97618 0.85495 1.12140 1.23729 1.02083 0.28702 0.37772 0.36221 1.17447 0.81395 0.74860 0.54247 0.74094 0.91640 0.88795 0.01127 0.11519 0.05771 1.17448 0.81395 0.74863 0.54372 0.72855 0.94096 0.86958 0.01147 0.15860 0.06819 1.17428 0.81417 0.72498 0.63395 0.85920 0.89110 0.91620 0.08917 0.16562 0.19471 1.17427 0.81418 0.72514 0.63120 0.88573 0.88649 0.89670 0.12404 0.14738 0.17428 1.17467 0.81381 0.76802 0.43545 0.82240 0.90723 0.69046 -0.05104 0.03258 0.02901 1.17432 0.81426 0.72415 0.62275 0.86961 0.90734 0.87077 0.13187 0.16649 0.11603 1.17431 0.81426 0.72306 0.62796 0.86669 0.87937 0.90278 0.12103 0.15294 0.14430 1.17431 0.81425 0.72324 0.63307 0.89818 0.88753 0.86308 0.15115 0.13730 0.09159 1.17421 0.81409 0.72893 0.65011 0.91063 0.84731 0.94593 0.14218 0.08751 0.20733 1.17423 0.81424 0.72860 0.69075 0.93066 0.86448 0.92669 0.23236 0.13558 0.21004 1.17472 0.81394 0.81230 0.24000 0.79211 0.90354 0.71052 0.04932 0.12507 0.17549 0.51381 0.24097 0.51898 0.28055 0.51188 0.26508 0.51298 0.28729 0.51556 0.27343 0.50960 0.25592 0.51331 0.28906 0.51474 0.27978 0.51530 0.28229 0.51423 0.27914 0.51354 0.29428 0.51519 0.29131 0.50257 0.24132 0.50372 0.24325 0.50764 0.27014 0.50923 0.25696 0.50858 0.27656 0.47355 0.15153 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 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.308091 -0.305456 -0.420590 -0.229298 -0.008940 -0.058117 -0.463388 -0.459421 0.377421 -0.397583 -0.406697 -0.373700 -0.508223 -0.707640 0.202990 0.245216 0.200476 0.223043 0.199727 0.211009 0.234488 0.197628 0.205485 0.202416 0.206631 0.192180 0.193499 0.256105 0.253028 0.222222 0.233803 0.214856 0.374919 0.00000 2.34238132e-01 -8.19723865e-02 7.37864834e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5954 -0.2084 0.1875 0.6581 -81.8921 -84.9316 -93.4092 -1.8753 0.4851 -1.4761 4.8522 1.8127 -6.6649 -1.8753 0.4851 -1.4761 -12.7681 16.6742 -21.7054 -30.7060 6.9183 -9.7322 -0.3674 1.2502 -2.8262 5.1109 -3019.0197 -871.7656 -597.2239 51.2896 87.1793 -49.6748 -32.1218 71.5049 -23.8442 -547.5146 -577.2194 -261.7163 -20.0488 31.7487 22.0521 0 -729.9495366 8.381E-9 3.23E-5 3.607489,1.3477121,-4.955201,-1.3942365,0.3606777,-1.0974292 C01 [X(C11H18O4)] 0.2342381 -0.0819724 0.0737865 @ 0.000103756 0.000017770 -0.000084912 -0.000063516 -0.000020861 -0.000084081 0.000005100 0.000002657 -0.000014575 0.000052710 -0.000004008 -0.000011063 -0.000085357 -0.000031307 -0.000014994 0.000052980 0.000024653 -0.000000956 0.000024220 0.000013742 0.000000650 -0.000009288 -0.000008240 0.000011947 -0.000005441 0.000034582 0.000216123 -0.000019429 -0.000007735 0.000011149 -0.000000914 -0.000000287 0.000002407 -0.000002714 -0.000001823 0.000007950 -0.000008353 0.000023635 -0.000026595 0.000006029 -0.000005103 -0.000020094 -0.000054562 -0.000037125 -0.000020453 0.000016473 0.000014161 0.000000586 -0.000010160 -0.000009496 -0.000002264 0.000006119 -0.000005279 0.000001306 -0.000003674 -0.000003125 0.000004570 0.000006374 -0.000002553 -0.000004019 -0.000007895 -0.000001339 0.000004600 0.000006459 -0.000001353 0.000004469 0.000003945 -0.000004440 0.000007273 -0.000009688 0.000007943 0.000006242 -0.000003059 0.000000421 -0.000001945 -0.000002225 0.000001040 0.000012690 0.000003230 -0.000004644 0.000003686 0.000014530 -0.000000498 -0.000002246 -0.000006664 -0.000004044 0.000006948 -0.000003744 0.000003813 -0.000003442 -0.000007874 0.000006264 -0.000003365 -0.000005161 0.000005321 -0.000004679 0.000007795 -0.000002741 -0.000002911 196.11529999999993 AuxInfo=1/0/N:14,12,10,11,7,8,13,5,6,15,9,3,4,1,2/E:(3,4)(5,6)(8,9)(14,15)/CRV:10.3,13.1/rA:33OOOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1s2;s7;s8;s10s11;s9;s9;s3s4s13;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000273861 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:14,12,10,11,7,8,13,5,6,15,9,3,4,1,2/E:(3,4)(5,6)(8,9)(14,15)/CRV:10.3,13.1/rA:33OOOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1s2;s7;s8;s10s11;s9;s9;s3s4s13;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11017.inp" -scrdir="/scratch/" chk=000273861-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 000273861 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000402 0.000091 0.091513 0.024063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.510410e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.7803865889 186 432 186 58 58 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 0 196.11529999999993 AuxInfo=1/0/N:14,12,10,11,7,8,13,5,6,15,9,3,4,1,2/E:(3,4)(5,6)(8,9)(14,15)/CRV:10.3,13.1/rA:33OOOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1s2;s7;s8;s10s11;s9;s9;s3s4s13;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374040 0.000000 4.406029 4.165096 0.000000 3.080806 3.060564 2.315226 0.000000 1.492809 2.387705 5.005337 3.092658 0.000000 2.380592 1.487414 5.209021 3.512521 1.545098 0.000000 2.458668 3.720293 6.443029 4.495337 1.531673 2.573197 0.000000 3.746137 2.453118 5.677446 3.829470 2.610490 1.533920 3.466661 0.000000 1.480866 1.474893 3.789076 3.028270 2.415702 2.382529 3.651485 3.687683 0.000000 3.861238 4.619989 7.375234 5.199211 2.572723 3.224184 1.550222 3.452295 4.918221 0.000000 4.467433 3.842143 6.715375 4.583905 3.031000 2.594589 3.311217 1.557417 4.844555 2.611573 0.000000 4.530882 4.469995 7.658533 5.497223 3.110021 2.997136 2.637319 2.649462 5.204766 1.554411 1.556467 0.000000 2.495743 2.438918 2.384419 2.505398 3.477447 3.595594 4.840123 4.593705 1.539805 6.048233 5.775839 6.378848 0.000000 2.438570 2.483167 4.916736 4.538544 3.503424 3.295182 4.348684 4.705958 1.536197 5.720035 5.883083 5.994438 2.543588 0.000000 3.083422 2.956903 1.409119 1.247219 3.598537 3.862464 5.050556 4.450918 2.592906 6.000735 5.463656 6.306407 1.517176 3.932764 0.000000 2.115173 2.845493 4.575231 2.401492 1.105409 2.193891 2.201199 2.724605 2.950535 2.815502 2.951118 3.360609 3.580404 4.286562 3.228867 0.000000 2.815155 2.120330 6.130900 4.568361 2.173164 1.111954 2.631211 2.192698 2.830316 3.296269 3.039103 2.985731 4.259843 3.228851 4.796833 3.079241 0.000000 2.624017 4.435935 6.556344 4.701108 2.157685 3.500991 1.106462 4.445211 4.041779 2.180417 4.240020 3.564750 5.049138 4.710322 5.229035 2.572013 3.631160 0.000000 2.714268 3.821949 6.986441 5.227847 2.157967 2.735788 1.108482 3.815469 3.714891 2.195303 3.838723 2.970613 5.097238 4.018514 5.594623 3.098251 2.339202 1.778199 0.000000 4.515491 2.826566 6.324905 4.713518 3.524201 2.156565 4.269316 1.105977 4.214172 4.212295 2.197193 3.137048 5.167974 4.985228 5.179584 3.791640 2.400554 5.315540 4.389866 0.000000 3.948388 2.497800 4.924165 3.152964 2.982980 2.143172 4.120445 1.105554 3.728323 4.180410 2.189030 3.538805 4.267876 4.948818 3.832419 2.752758 3.055160 4.961037 4.623196 1.778902 0.000000 4.184195 5.039068 7.212424 4.952243 2.889816 3.752789 2.182572 3.781575 5.303355 1.109820 2.774257 2.170443 6.212543 6.307877 5.908501 2.698943 4.094839 2.457948 3.098785 4.681477 4.267273 0.000000 4.620156 5.558005 8.378661 6.237414 3.502571 4.159753 2.163301 4.451158 5.754554 1.107955 3.538704 2.182299 6.951858 6.375810 6.999928 3.838509 4.015687 2.502582 2.465160 5.095885 5.249286 1.774221 0.000000 5.524480 4.615281 7.448778 5.393211 4.117275 3.485245 4.369034 2.166888 5.767793 3.505872 1.106985 2.185875 6.651808 6.765651 6.280217 4.004438 3.828737 5.305731 4.814120 2.357465 2.648111 3.625553 4.287725 0.000000 4.493074 4.185273 6.370060 4.127193 3.062874 3.076821 3.415890 2.190193 5.019384 2.682715 1.108347 2.168059 5.737928 6.241622 5.176109 2.597213 3.754756 4.131904 4.204538 3.058407 2.364247 2.390314 3.668152 1.768202 0.000000 4.615054 4.361499 7.991723 5.982548 3.366743 2.923253 2.864018 2.793336 5.131149 2.200404 2.205173 1.109643 6.458635 5.663171 6.622658 3.910022 2.516807 3.888719 2.771397 2.960186 3.852115 3.097439 2.579217 2.680076 3.083969 0.000000 5.593360 5.542582 8.614785 6.398261 4.159399 4.083691 3.543061 3.532986 6.307428 2.162127 2.173040 1.107955 7.450244 7.094200 7.289732 4.289358 4.044104 4.334574 3.870484 3.898390 4.344765 2.522312 2.397211 2.345442 2.620652 1.771106 0.000000 2.740711 3.396968 2.678374 3.128839 3.998552 4.407533 5.179864 5.533245 2.168549 6.512509 6.603591 7.054961 1.106358 2.781056 2.131313 4.118393 4.977451 5.168912 5.410603 6.160572 5.266225 6.650240 7.327979 7.545113 6.502888 7.145932 8.123930 0.000000 3.443339 2.736965 2.511026 3.233098 4.347999 4.131893 5.734559 5.010852 2.175929 6.903430 6.354701 7.058391 1.104631 2.753138 2.130150 4.499434 4.713298 6.043788 5.887248 5.390211 4.626185 7.127304 7.821319 7.127122 6.415320 7.041313 8.133080 1.771743 0.000000 2.678229 3.437689 5.134706 4.950439 4.004142 4.150195 4.683666 5.619214 2.182758 6.171061 6.681185 6.674598 2.832584 1.104219 4.262970 4.744158 4.093615 4.799687 4.352251 5.997424 5.840547 6.712250 6.736036 7.630501 6.943001 6.392373 7.762347 2.617655 3.149183 0.000000 2.680488 2.702132 5.854475 5.148647 3.430777 3.080656 3.969361 4.515141 2.168297 5.270503 5.578329 5.470747 3.492787 1.102588 4.748068 4.397897 2.653522 4.453196 3.398893 4.687418 4.995586 6.016185 5.811091 6.430437 6.084874 4.981261 6.537203 3.795715 3.751039 1.788380 0.000000 3.410851 2.783420 4.974363 4.972979 4.373116 3.878694 5.332365 5.114318 2.186782 6.620949 6.451647 6.715375 2.777909 1.103952 4.204531 5.079467 3.817247 5.769551 4.992707 5.216701 5.258320 7.211153 7.318520 7.231789 6.866877 6.324679 7.809670 3.112778 2.527467 1.799266 1.793412 0.000000 4.992134 4.757800 0.996008 2.379440 5.384012 5.645647 6.797998 5.903813 4.541031 7.573688 6.799613 7.839158 3.256583 5.786964 1.970763 4.767535 6.649430 6.891286 7.459387 6.602406 5.041017 7.275109 8.599865 7.470278 6.322224 8.288308 8.721348 3.567175 3.453805 6.033184 6.668982 5.893153 0.000000 C11H18O4 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 0 196.11529999999993 AuxInfo=1/0/N:14,12,10,11,7,8,13,5,6,15,9,3,4,1,2/E:(3,4)(5,6)(8,9)(14,15)/CRV:10.3,13.1/rA:33OOOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1s2;s7;s8;s10s11;s9;s9;s3s4s13;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9886127 0.3926761 0.3522614 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= 7494 LenP2D= 25087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.76D-03 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -729.584340491941 -729.707658820646 -0.123318328704 -729.802074273225 -0.094415452579 -728.956523986257 0.845550286968 -729.862980802834 -0.906456816577 -729.943408221409 -0.080427418575 -729.948774037273 -0.005365815864 -729.949381426987 -0.000607389714 -729.949430156574 -0.000048729587 -729.949435438522 -0.000005281948 -729.949574167780 -0.000138729258 -729.949574140916 0.000000026864 -729.949574393747 -0.000000252831 -729.949574513634 -0.000000119886 -729.949574542038 -0.000000028404 -729.949574543017 -0.000000000979 -729.949574543116 -0.000000000099 -729.949574543138 -0.000000000022 -729.949574543 18 7.264406943308e+02 -3.922229561391e+03 1.358058905928e+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=154511299. 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= 7.42D-15 1.00D-09 XBig12= 1.44D+02 5.22D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 7.77D+01 3.65D+00. 99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 1.24D-01 4.28D-02. 99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 8.46D-05 9.48D-04. 54 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 6.07D-09 6.05D-06. 4 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 4.07D-13 6.41D-08. 1 vectors produced by pass 6 Test12= 7.42D-15 1.00D-09 XBig12= 2.30D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 455 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.540 6.412 121.340 4.257 -0.195 105.188 232.008 13.545 194.615 9.738 2.443 178.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1910.700S 2018-03-12T22:29:05.000+01:00 -18.80882 -18.76819 -18.76150 -18.75753 -10.04131 -10.00523 -9.94502 -9.93761 -9.91939 -9.89326 -9.89198 -9.89185 -9.89051 -9.88968 -9.88742 -1.01629 -0.97416 -0.93566 -0.88661 -0.75495 -0.72148 -0.68573 -0.67660 -0.65004 -0.58371 -0.58046 -0.56412 -0.51274 -0.50751 -0.49583 -0.45293 -0.45137 -0.42287 -0.41769 -0.41317 -0.40412 -0.39838 -0.38923 -0.37638 -0.36865 -0.35417 -0.35218 -0.34467 -0.33773 -0.33512 -0.33191 -0.32666 -0.31291 -0.29321 -0.28172 -0.27752 -0.27623 -0.27035 -0.26905 -0.26408 -0.23475 -0.20730 -0.20127 -0.05085 0.03858 0.04953 0.06341 0.08460 0.09317 0.09596 0.10532 0.10946 0.11479 0.12243 0.13504 0.13684 0.14006 0.14185 0.15099 0.15983 0.16629 0.17143 0.17556 0.17755 0.18315 0.18775 0.19482 0.19951 0.20482 0.21057 0.22231 0.22797 0.23547 0.24275 0.24914 0.25207 0.27008 0.27344 0.28428 0.29363 0.29638 0.30118 0.31594 0.32202 0.33095 0.34310 0.34614 0.34921 0.36991 0.38255 0.38953 0.39443 0.39947 0.40828 0.41532 0.42922 0.42978 0.44124 0.45254 0.45909 0.47984 0.48655 0.49447 0.51163 0.53021 0.54074 0.56295 0.57534 0.60819 0.62136 0.63114 0.64136 0.66242 0.74616 0.75881 0.78568 0.79883 0.82074 0.85461 0.87747 0.88118 0.90894 0.90975 0.93316 0.94264 0.96116 0.97124 0.98434 0.99878 1.01065 1.03864 1.04503 1.07243 1.08746 1.09313 1.11589 1.11964 1.13502 1.14259 1.14800 1.15850 1.17602 1.19446 1.20057 1.20925 1.25654 1.27272 1.30566 1.36562 1.40402 1.46532 1.51332 1.57164 1.71812 1.79382 1.89128 22.37335 22.44770 22.51732 22.56509 22.58258 22.62831 22.63371 22.64699 22.67645 22.69409 22.69577 41.45380 41.53714 41.57239 41.62557 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 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.307955 -0.305393 -0.420579 -0.229292 -0.009342 -0.058093 -0.463292 -0.459359 0.377024 -0.397294 -0.406638 -0.374018 -0.508066 -0.707374 0.202964 0.245276 0.200521 0.223047 0.199738 0.211007 0.234480 0.197565 0.205451 0.202431 0.206602 0.192244 0.193528 0.256074 0.253000 0.222199 0.233795 0.214829 0.374918 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 O O O C C C C C C C C C C C -0.307955 -0.305393 -0.045660 -0.229292 0.235935 0.142428 -0.040507 -0.013872 0.377024 0.005722 0.002396 0.011754 0.001007 -0.036551 0.202964 0.00000 -2.36029206e-01 5.28988654e-02 9.17363512e-02 1.51539718e+02 6.41227238e+00 1.21339640e+02 4.25685674e+00 -1.95473747e-01 1.05188083e+02 -5.1589 -0.0008 -0.0001 0.0003 6.9953 8.7852 19.0105 44.4737 65.0961 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 13.6534 44.3859 64.3132 101.9429 109.3808 150.9316 181.3131 195.4908 216.5199 249.4128 293.0767 305.6898 316.8586 337.5172 353.8221 384.6892 437.0249 462.3434 498.6956 503.9657 513.6986 600.6589 617.9344 642.1486 664.1128 743.8977 762.3725 780.7378 813.3045 832.7176 850.2783 858.8399 897.3755 925.2155 932.3377 952.2752 955.9553 987.4841 1003.6039 1031.6067 1033.2187 1047.8860 1090.7705 1101.0442 1124.1707 1135.4688 1162.2733 1182.7555 1189.9019 1209.7716 1221.5536 1229.7242 1251.0063 1256.7368 1264.9547 1295.2170 1306.4242 1319.6366 1339.1469 1340.7247 1345.3414 1354.9985 1360.3284 1364.5026 1381.1102 1384.3922 1412.0196 1458.1204 1462.3140 1463.5093 1468.2275 1471.9035 1474.6942 1484.0071 1681.6818 2941.1970 2966.1874 2969.1782 2976.6346 2980.3523 2995.1192 2999.2623 3016.6701 3022.8650 3025.1991 3027.6777 3033.4404 3052.5597 3065.1066 3073.4012 3097.1371 3105.1625 3510.4035 5.6363 5.5240 4.0754 2.6367 2.8016 4.8598 2.0106 1.0964 3.0302 4.1784 2.5975 3.3376 3.3280 3.3981 2.5890 2.9103 2.7023 3.0968 2.0190 2.3681 3.1823 4.1052 3.5241 1.4583 5.0972 1.9183 4.8074 2.4668 3.1666 1.6357 2.3698 2.4122 2.7511 2.4787 2.1484 1.9834 4.1593 3.5584 1.5124 2.3149 1.5737 2.0947 1.9627 2.3096 2.9774 3.3733 2.3689 1.4401 1.3138 1.2809 2.3012 1.2452 1.2688 1.9274 1.2168 1.2336 1.2041 1.2123 1.4199 1.3574 1.3513 1.4442 1.4283 2.0520 1.3051 1.5515 1.0846 1.0591 1.0517 1.0789 1.0892 1.0867 1.0847 1.0873 8.5263 1.0835 1.0608 1.0640 1.0622 1.0639 1.0355 1.0634 1.0609 1.0981 1.0867 1.0996 1.0961 1.1007 1.1027 1.0980 1.0998 1.1002 1.0639 0.0006 0.0064 0.0099 0.0161 0.0197 0.0652 0.0389 0.0247 0.0837 0.1531 0.1315 0.1838 0.1969 0.2281 0.1910 0.2538 0.3041 0.3900 0.2958 0.3544 0.4948 0.8726 0.7928 0.3543 1.3245 0.6255 1.6463 0.8859 1.2341 0.6682 1.0094 1.0483 1.3053 1.2502 1.1003 1.0597 2.2395 2.0444 0.8975 1.4515 0.9898 1.3552 1.3758 1.6497 2.2169 2.5625 1.8855 1.1870 1.0960 1.1046 2.0232 1.1094 1.1700 1.7935 1.1472 1.2193 1.2108 1.2439 1.5003 1.4376 1.4410 1.5622 1.5573 2.2510 1.4668 1.7520 1.2741 1.3267 1.3250 1.3615 1.3833 1.3872 1.3899 1.4108 14.2069 5.5224 5.4991 5.5266 5.5450 5.5677 5.4728 5.6360 5.6883 5.9121 5.8595 5.9391 5.9425 6.0428 6.1037 6.1109 6.2159 6.2500 7.7244 0.1969 2.3093 0.4149 1.4082 0.5281 0.2742 0.9085 0.5336 2.4899 1.6791 0.4264 1.8578 0.4630 2.8205 0.1215 2.2347 5.7546 17.1370 11.0420 10.4506 40.3635 14.6258 11.8167 125.2908 6.7789 5.6086 9.8806 21.0153 13.3955 12.4139 2.8024 6.1462 4.1225 44.1077 18.7375 31.0850 2.7955 154.3938 12.5026 199.9976 1.6736 7.0120 25.8325 10.7992 67.5768 62.0590 1.9911 0.7604 0.7563 1.8793 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