Gaussian 09 GINC-KIMIK2075 CBGUSER 000234689 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,12,13,11,9,10,6,7,8,5,4,3,2,1/E:(2,3)(5,6)(7,8)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s6;s7;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15165.inp" -scrdir="/scratch/" chk=000234689.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 000234689 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 3 5 3 8 6 7 5 8 12 13 14 15 9 16 17 10 18 19 20 21 11 22 23 11 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4296 1.4534 1.4444 1.4374 1.5348 1.5368 1.5589 1.552 1.5311 1.534 1.521 1.1136 1.531 1.1088 1.1079 1.532 1.108 1.1044 1.1021 1.1047 1.5343 1.1056 1.1096 1.5348 1.1091 1.1054 1.1065 1.1057 1.1018 1.0939 1.0935 1.0962 1.0945 1.0963 1.0997 1.0936 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 1 1 1 2 2 6 5 5 5 8 8 12 1 1 1 4 4 14 3 3 3 9 9 16 3 3 3 10 10 18 2 2 2 4 4 20 6 6 6 11 11 22 7 7 7 11 11 24 9 9 9 10 10 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 5 8 2 6 7 6 7 7 8 12 13 12 13 13 4 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 4 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.6568 116.3641 108.773 105.6629 112.9884 103.6172 109.978 115.24 106.5516 111.3003 109.9147 109.2615 108.8713 110.8188 108.6717 103.1522 107.783 115.5587 110.1635 111.0096 111.6641 108.7046 108.4198 110.4263 111.2426 106.1923 111.0694 108.2484 110.7216 110.4494 110.0569 106.1672 111.2181 108.983 102.0389 112.3788 112.2594 109.4456 111.6718 109.6942 109.0712 110.2499 109.6363 106.369 111.3242 109.2737 109.846 109.5803 110.1981 106.4952 110.6403 110.0133 109.9352 110.0296 109.9608 106.1656 109.5725 111.9074 112.1152 107.5319 107.7842 107.7376 111.2433 112.3969 111.2005 107.551 106.7621 107.414 110.7292 111.9062 110.7977 108.3103 106.3236 108.5733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 5 5 5 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 8 8 8 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 12 12 12 1 1 1 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 5 5 5 3 3 3 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 11 2 6 7 4 14 15 1 6 7 4 20 21 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 1 14 15 1 14 15 1 14 15 2 20 21 2 20 21 2 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 54.9821 165.6871 -67.4422 -59.0585 177.8051 60.3146 -52.2976 -164.3672 71.929 55.17 -69.2639 175.0565 77.4441 -44.626 -159.6543 -168.2367 69.6932 -45.3351 -48.0484 -170.1185 74.8532 -72.7242 165.8588 49.8699 165.5274 44.1104 -71.8785 48.8911 -72.5259 171.4852 54.6957 170.0263 -63.1776 -64.3329 50.9978 177.7939 172.5066 -72.1628 54.6333 -53.9498 68.5444 -167.5696 66.4003 -171.1055 -47.2196 -172.4471 -49.9529 73.9331 55.2843 174.4656 -64.3451 -62.1119 57.0694 178.2588 177.9261 -62.8926 58.2967 -176.2253 -55.5522 64.9146 -59.863 60.8101 -178.7232 60.3319 -178.995 -58.5283 48.808 169.7543 -68.9156 -69.6281 51.3181 172.6483 164.004 -75.0497 46.2804 51.6912 174.2263 -69.6403 172.7655 -64.6994 51.434 -69.5866 52.9485 169.0818 -53.4841 67.689 -175.8239 66.6347 -172.1922 -55.7051 -176.4617 -55.2887 61.1984 -57.7596 64.0246 -179.405 -179.9761 -58.192 58.3784 63.2439 -174.972 -58.4016 58.7603 -63.0142 -179.6093 -62.2333 175.9922 59.3971 -179.1032 59.1222 -57.4729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7894 LenP2D= 26638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.68D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00322 0.00359 0.00491 0.00520 0.00577 0.00592 0.01152 0.01868 0.01955 0.02103 0.03340 0.03688 0.03892 0.04123 0.04292 0.04385 0.04612 0.04803 0.04817 0.04958 0.05026 0.05297 0.05373 0.05481 0.05518 0.05529 0.05544 0.05625 0.05681 0.05776 0.05883 0.06248 0.06695 0.07748 0.08007 0.08054 0.08072 0.08119 0.08176 0.08355 0.08473 0.08968 0.09789 0.10283 0.11818 0.12010 0.12128 0.12769 0.13836 0.15102 0.15464 0.15688 0.15839 0.16000 0.16000 0.16000 0.16006 0.16016 0.16028 0.16070 0.17246 0.17504 0.18673 0.21579 0.25443 0.26749 0.27640 0.27737 0.27995 0.28940 0.29058 0.29222 0.29307 0.30370 0.30984 0.32231 0.32641 0.32704 0.32812 0.32828 0.32879 0.33030 0.33071 0.33082 0.33125 0.33173 0.33412 0.33520 0.33569 0.33742 0.33970 0.34035 0.34111 0.34176 0.34327 0.34407 0.34536 0.35403 0.36509 0.37056 0.40791 RFO step: Lambda=-8.30903956D-07. 1 2 3 0.00180353 0.00000254 0.00000000 0.00000302 0.00000192 0.00000192 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.79069 2.80766 2.78957 2.78154 2.89913 2.92991 2.95774 2.94105 2.92254 2.92581 2.89261 2.10664 2.92231 2.08642 2.09135 2.92642 2.09280 2.08936 2.10225 2.08598 2.92392 2.09147 2.09137 2.92333 2.09332 2.09235 2.09785 2.09223 2.08412 2.09051 2.08773 2.09144 2.09303 2.08758 2.08412 2.08656 2.08576 2.00719 1.97713 1.92323 1.84823 1.95125 1.84060 1.94786 1.94711 1.85078 1.95234 1.92443 1.91650 1.88366 1.93315 1.92124 1.83075 1.90353 2.02864 1.87379 1.90347 1.95379 1.88326 1.87567 1.94151 1.92729 1.87933 1.94277 1.86829 1.94435 1.91983 1.92007 1.86625 1.96166 1.93069 1.82515 1.91701 1.93381 1.89278 1.94362 1.91084 1.89949 1.92676 1.90853 1.87304 1.94218 1.90180 1.91203 1.90441 1.92882 1.87308 1.93456 1.91032 1.92287 1.90746 1.92081 1.86650 1.92848 1.92463 1.94548 1.88813 1.89580 1.87963 1.92813 1.95027 1.94392 1.87993 1.87383 1.88474 1.93240 1.94192 1.91480 1.90089 1.88176 1.89058 0.94065 2.92299 -1.23618 -0.99691 3.09159 1.05464 -0.92390 -2.91112 1.25487 1.00296 -1.14685 3.10193 1.18201 -0.95994 -2.98211 -3.06234 1.07889 -0.94327 -0.94467 -3.08662 1.17440 -1.11852 3.06614 1.03161 3.00161 0.90308 -1.13144 0.94749 -1.15104 3.09762 0.96473 3.04213 -1.10517 -1.12421 0.95319 3.08908 2.99952 -1.20626 0.92963 -0.98989 1.16757 -3.02480 1.12235 -3.00338 -0.91257 -3.05195 -0.89449 1.19632 0.96920 3.05574 -1.14061 -1.08070 1.00585 3.09268 3.12374 -1.07291 1.01393 -2.98920 -0.89652 1.21312 -0.97500 1.11768 -3.05587 1.12345 -3.06705 -0.95741 1.02286 3.13939 -1.05201 -1.10313 1.01341 3.10519 3.05985 -1.10680 0.98498 0.95745 3.09311 -1.14773 3.06595 -1.08157 0.96077 -1.13160 1.00407 3.04640 -0.96508 1.13559 -3.10320 1.10275 -3.07976 -1.03537 -3.12903 -1.02836 1.01603 -0.96706 1.13815 -3.09735 -3.09351 -0.98830 1.05938 1.13280 -3.04517 -0.99749 0.97519 -1.13172 3.10668 -1.12394 3.05233 1.00755 3.10360 0.99670 -1.04809 -0.00004 -0.00017 -0.00011 -0.00005 0.00007 -0.00016 0.00000 -0.00002 0.00001 -0.00006 0.00004 0.00004 -0.00018 0.00007 -0.00004 -0.00014 -0.00003 0.00014 0.00006 0.00000 0.00004 0.00002 0.00004 0.00008 0.00004 0.00001 0.00006 -0.00002 0.00002 0.00006 0.00005 0.00003 0.00003 0.00002 0.00003 -0.00002 0.00004 0.00000 -0.00006 0.00010 0.00000 -0.00010 0.00004 -0.00008 0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00006 0.00003 0.00003 0.00002 0.00004 -0.00002 0.00002 -0.00002 -0.00004 0.00003 0.00000 -0.00004 0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00006 0.00007 0.00006 0.00004 0.00001 0.00006 -0.00001 -0.00006 -0.00004 -0.00002 -0.00005 -0.00007 -0.00006 -0.00005 0.00006 0.00007 0.00008 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0.00010 0.00006 0.00028 0.00023 -0.00007 -0.00035 -0.00011 0.00043 -0.00060 -0.00006 -0.00030 0.00047 0.00004 0.00029 -0.00013 -0.00089 0.00049 -0.00002 0.00028 0.00013 -0.00028 0.00047 -0.00013 -0.00032 0.00015 0.00025 -0.00039 0.00007 0.00022 0.00010 -0.00028 -0.00003 0.00014 -0.00028 0.00014 0.00025 -0.00023 -0.00011 -0.00019 0.00022 -0.00021 0.00047 -0.00020 0.00023 -0.00014 0.00023 -0.00015 -0.00018 -0.00001 0.00021 0.00003 -0.00028 -0.00006 -0.00001 0.00011 0.00066 -0.00015 -0.00046 -0.00003 -0.00015 0.00012 -0.00091 0.00026 0.00045 0.00100 0.00087 0.00074 0.00071 0.00003 -0.00085 -0.00022 0.00007 -0.00023 0.00111 0.00163 0.00192 0.00228 0.00280 0.00309 0.00215 0.00266 0.00295 -0.00120 -0.00188 -0.00166 -0.00070 -0.00138 -0.00116 -0.00153 -0.00222 -0.00200 -0.00021 0.00014 -0.00032 -0.00010 0.00026 -0.00020 -0.00009 0.00026 -0.00020 -0.00022 -0.00059 -0.00069 -0.00025 -0.00061 -0.00071 -0.00010 -0.00047 -0.00057 -0.00165 -0.00177 -0.00172 -0.00163 -0.00175 -0.00170 -0.00181 -0.00193 -0.00188 -0.00298 -0.00289 -0.00292 -0.00294 -0.00285 -0.00288 -0.00293 -0.00285 -0.00288 0.00406 0.00437 0.00412 0.00382 0.00413 0.00388 0.00442 0.00473 0.00448 -0.00141 -0.00123 -0.00175 -0.00210 -0.00191 -0.00243 -0.00194 -0.00176 -0.00227 0.00017 0.00042 0.00006 0.00050 0.00075 0.00040 0.00112 0.00138 0.00102 -0.00009 -0.00054 -0.00076 0.00009 -0.00037 -0.00059 0.00023 -0.00023 -0.00045 0.00061 0.00106 0.00114 0.00036 0.00081 0.00089 0.00040 0.00085 0.00093 2.79070 2.80726 2.78897 2.78149 2.89955 2.92945 2.95790 2.94099 2.92256 2.92563 2.89271 2.10673 2.92180 2.08663 2.09124 2.92593 2.09270 2.08974 2.10240 2.08598 2.92392 2.09151 2.09150 2.92341 2.09345 2.09238 2.09801 2.09220 2.08419 2.09064 2.08783 2.09152 2.09311 2.08763 2.08417 2.08651 2.08589 2.00738 1.97690 1.92399 1.84820 1.95007 1.84131 1.94704 1.94784 1.85083 1.95236 1.92424 1.91637 1.88382 1.93325 1.92130 1.83103 1.90376 2.02857 1.87344 1.90337 1.95422 1.88266 1.87561 1.94121 1.92775 1.87937 1.94306 1.86817 1.94346 1.92032 1.92005 1.86653 1.96180 1.93041 1.82562 1.91688 1.93349 1.89293 1.94387 1.91044 1.89956 1.92699 1.90864 1.87276 1.94215 1.90194 1.91175 1.90455 1.92908 1.87285 1.93445 1.91013 1.92309 1.90725 1.92128 1.86631 1.92871 1.92450 1.94571 1.88799 1.89562 1.87962 1.92834 1.95030 1.94364 1.87988 1.87383 1.88485 1.93306 1.94176 1.91435 1.90086 1.88162 1.89070 0.93974 2.92325 -1.23573 -0.99591 3.09246 1.05538 -0.92319 -2.91110 1.25402 1.00274 -1.14679 3.10169 1.18312 -0.95831 -2.98019 -3.06006 1.08169 -0.94019 -0.94252 -3.08395 1.17736 -1.11971 3.06426 1.02995 3.00092 0.90170 -1.13261 0.94596 -1.15326 3.09562 0.96452 3.04228 -1.10548 -1.12430 0.95345 3.08888 2.99943 -1.20600 0.92943 -0.99011 1.16698 -3.02549 1.12210 -3.00399 -0.91328 -3.05205 -0.89496 1.19575 0.96755 3.05397 -1.14233 -1.08233 1.00409 3.09098 3.12192 -1.07484 1.01204 -2.99218 -0.89941 1.21019 -0.97794 1.11483 -3.05875 1.12052 -3.06989 -0.96029 1.02691 -3.13943 -1.04790 -1.09930 1.01754 3.10907 3.06427 -1.10207 0.98946 0.95604 3.09188 -1.14948 3.06385 -1.08349 0.95833 -1.13354 1.00231 3.04413 -0.96491 1.13601 -3.10314 1.10326 -3.07901 -1.03497 -3.12790 -1.02698 1.01705 -0.96715 1.13761 -3.09812 -3.09343 -0.98867 1.05879 1.13303 -3.04540 -0.99794 0.97580 -1.13066 3.10782 -1.12358 3.05314 1.00844 3.10401 0.99755 -1.04715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000039 0.009609 0.001804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.559267e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 3 5 3 8 6 7 5 8 12 13 14 15 9 16 17 10 18 19 20 21 11 22 23 11 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4768 1.4858 1.4762 1.4719 1.5342 1.5504 1.5652 1.5563 1.5465 1.5483 1.5307 1.1148 1.5464 1.1041 1.1067 1.5486 1.1075 1.1056 1.1125 1.1039 1.5473 1.1068 1.1067 1.547 1.1077 1.1072 1.1101 1.1072 1.1029 1.1062 1.1048 1.1067 1.1076 1.1047 1.1029 1.1042 1.1037 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 1 1 1 2 2 6 5 5 5 8 8 12 1 1 1 4 4 14 3 3 3 9 9 16 3 3 3 10 10 18 2 2 2 4 4 20 6 6 6 11 11 22 7 7 7 11 11 24 9 9 9 10 10 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 5 8 2 6 7 6 7 7 8 12 13 12 13 13 4 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 4 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 115.0037 113.2809 110.1931 105.896 111.7985 105.4585 111.6039 111.5613 106.0421 111.8609 110.2617 109.8072 107.9258 110.7615 110.079 104.8942 109.0643 116.2322 107.3602 109.061 111.9437 107.9029 107.4679 111.2403 110.4253 107.6777 111.3126 107.0454 111.4033 109.9982 110.0118 106.9284 112.3949 110.6206 104.5732 109.8368 110.799 108.4484 111.3612 109.4828 108.8326 110.3955 109.351 107.3172 111.2787 108.9654 109.5515 109.1146 110.5134 107.3193 110.8421 109.4534 110.1722 109.2895 110.0542 106.9428 110.4939 110.2734 111.4679 108.1821 108.6213 107.6948 110.4738 111.7421 111.3784 107.7123 107.3627 107.9875 110.7182 111.2637 109.7102 108.9132 107.8171 108.3221 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 5 5 5 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 8 8 8 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 12 12 12 1 1 1 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 5 5 5 3 3 3 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 2 6 7 4 14 15 1 6 7 4 20 21 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 1 14 15 1 14 15 1 14 15 2 20 21 2 20 21 2 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 53.8951 167.475 -70.8278 -57.1185 177.1352 60.4265 -52.9357 -166.7951 71.8987 57.4654 -65.7099 177.7273 67.7241 -55.0005 -170.8621 -175.4593 61.8161 -54.0455 -54.1254 -176.85 67.2884 -64.0862 175.6769 59.1071 171.9798 51.7429 -64.8269 54.2872 -65.9498 177.4804 55.275 174.3013 -63.3214 -64.4124 54.6138 176.9912 171.8601 -69.1136 53.2637 -56.7164 66.897 -173.3084 64.3057 -172.081 -52.2863 -174.8637 -51.2504 68.5443 55.5309 175.081 -65.3521 -61.9193 57.6308 177.1976 178.9768 -61.4731 58.0938 -171.2688 -51.3666 69.5065 -55.8636 64.0385 -175.0883 64.369 -175.7289 -54.8557 58.6053 -180.126 -60.2759 -63.2044 58.0643 177.9143 175.3163 -63.415 56.435 54.8579 177.2223 -65.7603 175.666 -61.9696 55.0478 -64.8357 57.5287 174.546 -55.2948 65.0648 -177.8003 63.1832 -176.4573 -59.3223 -179.2801 -58.9206 58.2143 -55.4086 65.2112 -177.4652 -177.2452 -56.6254 60.6981 64.9047 -174.4756 -57.152 55.8743 -64.8427 177.9998 -64.3972 174.8859 57.7283 177.8234 57.1065 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,11,9,10,6,7,8,5,4,3,2,1/E:(2,3)(5,6)(7,8)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s6;s7;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336489 0.000000 1.429643 1.444377 0.000000 2.448112 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3.753242 4.463511 4.507214 4.130099 3.839435 1.798131 0.000000 3.961826 4.572554 3.503430 6.225649 5.433692 2.181281 3.985062 5.884704 1.106756 3.511335 2.193748 6.379452 7.693042 6.068389 5.776553 2.549552 2.510077 4.198767 5.036544 6.246295 6.611632 0.000000 2.668968 4.164813 2.834367 5.144509 4.065977 2.172814 3.393832 5.179977 1.106703 2.823666 2.180284 5.402306 6.525756 4.458728 4.432100 2.495587 3.095026 4.060013 4.228680 5.520587 6.076320 1.782942 0.000000 2.746579 4.221811 2.831837 4.752899 3.433926 3.378063 2.177213 4.711012 2.816210 1.107737 2.177714 5.709393 5.716192 4.048456 3.073768 4.184435 4.065523 3.096570 2.506661 4.510664 5.783661 3.830638 2.640171 0.000000 4.058611 4.673675 3.514317 5.701171 4.668412 3.986777 2.184426 5.208843 3.512956 1.107223 2.195326 6.818514 6.555777 5.579812 4.076905 5.022906 4.228711 2.518709 2.510877 4.737304 6.178823 4.360849 3.836014 1.784175 0.000000 4.348400 4.464261 3.397247 6.315298 5.524930 2.838561 2.832604 5.597516 2.184159 2.181761 1.110132 7.000695 7.553312 6.510847 5.393314 3.858106 2.683406 2.654597 3.833385 5.513456 6.380365 2.505899 3.094698 3.091952 2.508152 0.000000 4.375377 5.365379 3.995878 6.684809 5.543113 3.515172 3.515235 6.356884 2.191194 2.189406 1.107159 7.348836 7.886637 6.151920 5.415382 4.364851 3.860136 3.841292 4.354131 6.295671 7.292665 2.541472 2.502744 2.501170 2.537248 1.781727 0.000000 2.687507 2.719689 3.184714 2.191445 2.793969 3.696538 4.607670 2.799823 4.851110 5.570332 5.886829 1.102869 3.508807 3.348877 3.818050 3.089829 4.333787 5.160720 4.779535 3.843744 3.068678 5.497088 4.661959 5.424540 6.562594 6.392220 6.748731 0.000000 4.012655 3.387641 4.326157 2.191167 3.536112 5.123930 5.507006 2.762594 6.413663 6.718645 7.264874 1.106248 2.807444 4.147177 4.347699 4.655679 5.555587 5.931142 5.397647 3.747666 2.492482 7.113038 6.314929 6.628370 7.582135 7.667929 8.198638 1.789276 0.000000 3.529528 4.056501 4.428141 2.205211 2.888068 5.235115 5.608895 3.514274 6.200299 6.511157 7.098238 1.104780 2.797874 2.832172 3.863414 4.736510 5.969346 6.317205 5.469828 4.365811 3.755575 6.952316 5.798103 6.133795 7.422845 7.735807 7.870477 1.793036 1.785292 0.000000 4.671215 4.125509 4.942392 2.195618 3.518247 6.259881 5.465940 2.715501 7.406407 6.744618 7.770754 2.835027 1.106741 4.245076 3.690506 6.224246 6.655338 5.904407 4.847205 2.927845 2.582977 8.335189 7.321339 6.618109 7.313220 8.167633 8.680908 3.841274 2.644871 3.196310 0.000000 4.103127 4.143525 4.484301 2.212316 2.753371 5.973554 4.602487 2.803404 6.841875 5.679504 6.928403 3.521479 1.107584 3.491384 2.433741 6.185367 6.472173 5.203450 3.758431 2.504159 3.271020 7.881965 6.689440 5.438991 6.101648 7.415483 7.728676 4.372365 3.842250 3.805299 1.788152 0.000000 4.278109 4.697746 5.053795 2.205551 2.893364 6.359612 5.618497 3.491571 7.240637 6.592314 7.654485 2.771772 1.104699 2.983860 3.167836 6.274433 7.014604 6.340319 4.992081 3.730771 3.812148 8.209576 6.895497 6.177357 7.214326 8.271339 8.413855 3.790912 3.116961 2.566378 1.781836 1.789633 0.000000 2.623979 4.475597 4.042120 2.924991 2.180325 4.778793 4.996135 4.261787 5.178234 5.368722 5.964482 2.808292 3.687275 1.102867 3.092205 4.478682 5.781457 5.970813 4.918537 4.825900 5.004347 5.999305 4.452986 4.673549 6.276451 6.845838 6.485088 2.884865 3.872033 2.330168 4.590032 4.229360 3.367388 0.000000 3.380158 4.992220 4.648081 2.895082 2.188178 5.774770 5.167638 4.312323 6.182841 5.609856 6.595803 3.429411 2.904416 1.104162 2.542942 5.733065 6.690084 6.163143 4.706917 4.532639 5.079471 7.153744 5.544121 4.864177 6.290517 7.452626 7.112153 3.966937 4.339074 2.977458 3.942832 3.125981 2.378641 1.795806 0.000000 2.623418 4.851209 4.007087 3.563615 2.168154 4.877981 4.435323 4.660325 4.888293 4.434738 5.261019 4.116940 4.156997 1.103737 2.473580 4.951212 5.897865 5.526810 4.237040 4.852418 5.627395 5.832848 4.102552 3.520512 5.170536 6.240154 5.605128 4.203637 5.190589 3.884110 5.231804 4.239453 3.964818 1.783107 1.789869 0.000000 1.2782720 0.4631491 0.4390275 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7892 LenP2D= 26559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.72D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.725469846616 -619.832826495457 -0.107356648841 -620.084333838407 -0.251507342950 -620.085123692094 -0.000789853687 -620.089345424015 -0.004221731921 -620.089436682986 -0.000091258971 -620.089446088342 -0.000009405357 -620.089447362669 -0.000001274327 -620.089694114535 -0.000246751866 -620.089694935268 -0.000000820732 -620.089694926455 0.000000008813 -620.089694953319 -0.000000026864 -620.089694954723 -0.000000001404 -620.089694954958 -0.000000000235 -620.089694954970 -0.000000000012 -620.089694954985 -0.000000000015 -620.089694955 16 6.174380192103e+02 -3.533531853851e+03 1.251603931152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31175229e-01 -2.89614866e-01 6.04658332e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1 1 1 1 -0.011277363 -0.020118100 -0.014553518 -0.007221042 0.024737905 -0.012287944 -0.002922874 0.013668109 -0.002790356 0.004222742 0.001141788 0.009628006 0.002312664 -0.000418475 -0.000346924 -0.003327590 0.002929756 -0.001605842 -0.003281005 0.001462398 0.003852369 0.004707713 0.002330290 -0.000848908 -0.004307343 -0.003417908 -0.007377051 -0.002733471 -0.005688586 0.006450106 -0.006098118 -0.003823187 -0.000021190 -0.007494616 -0.000924671 -0.006798909 0.002577679 -0.000704008 -0.001069944 0.002471420 -0.004831304 -0.000795418 0.006947340 -0.000333351 0.001450331 0.001768423 -0.000517493 0.004343477 -0.000409827 -0.001761237 0.003047584 -0.000679005 -0.000196789 -0.002252185 0.000703615 -0.000090320 0.000682218 0.004822284 -0.002529114 0.007805571 0.005996846 -0.002650031 0.004011854 -0.000666779 0.000525564 -0.000951292 -0.000197998 0.000521257 0.001498596 -0.000484292 0.000357020 -0.001194845 -0.000241070 -0.000007040 0.001624585 0.000554696 0.002524087 0.000749904 -0.000849123 -0.001121829 0.000067760 -0.000691471 0.000530189 -0.001622979 0.004477322 0.006376757 0.001706628 0.004444157 -0.005545017 -0.001700530 0.003233756 0.006122917 -0.000164925 -0.003138704 -0.001307961 0.007757459 0.003388628 -0.004487945 -0.002042536 0.000316255 0.002787650 -0.001680828 0.005903041 -0.002649233 0.002726918 -0.002826892 -0.002892090 0.002702758 0.024737905 0.005214134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -620.098219365201 -620.098363335312 -0.000143970112 -620.098362312319 0.000001022994 -620.098665053436 -0.000302741117 -620.098666071090 -0.000001017654 -620.098666035318 0.000000035772 -620.098666108037 -0.000000072719 -620.098666111768 -0.000000003731 -620.098666112191 -0.000000000423 -620.098666112210 -0.000000000019 -620.098666112205 0.000000000006 -620.098666112 11 6.168528530850e+02 -3.512854232466e+03 1.241654968582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754066 -18.753319 -9.987521 -9.946674 -9.936106 -9.913143 -9.889746 -9.889452 -9.886888 -9.883791 -9.882077 -9.881032 -9.880595 -9.873932 -0.955438 -0.892827 -0.757262 -0.729346 -0.669977 -0.664418 -0.652533 -0.615796 -0.602232 -0.561941 -0.546154 -0.530355 -0.494407 -0.463401 -0.443030 -0.433459 -0.414967 -0.405124 -0.395639 -0.390646 -0.374753 -0.366084 -0.356169 -0.352753 -0.342438 -0.336404 -0.333286 -0.328421 -0.324707 -0.317611 -0.309894 -0.300708 -0.294276 -0.287463 -0.275779 -0.273162 -0.265438 -0.255106 -0.248612 -0.202469 -0.199205 0.060073 0.070224 0.074978 0.091337 0.095442 0.107177 0.112885 0.118390 0.120500 0.123269 0.130137 0.132014 0.141428 0.145041 0.148626 0.160762 0.163003 0.166941 0.169143 0.174914 0.177172 0.179017 0.185939 0.196707 0.202782 0.206810 0.208623 0.214902 0.215392 0.218882 0.228201 0.229656 0.233411 0.236113 0.245564 0.252602 0.261960 0.270983 0.284440 0.291395 0.308526 0.310465 0.319406 0.326031 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2.887209 2.996914 3.122366 3.055822 3.019749 3.013507 2.889694 2.905672 2.853247 2.850805 2.720693 2.766968 2.688881 2.681984 2.724569 2.723715 2.800975 2.830265 2.677548 2.786717 2.701442 2.693699 2.738617 2.844853 2.756812 2.730134 2.739589 2.945208 2.971734 2.896832 2.947538 3.069023 3.080144 3.006444 5.457201 5.432730 57.413582 57.420095 57.409546 57.405628 57.408615 57.394292 57.385659 57.391754 57.386724 57.379602 57.384267 57.390086 105.845134 105.837410 6.168528530850D+02 PT1464.300S 2017-12-18T10:09:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 H H H H -0.267843 -0.255140 0.360721 0.344741 -0.020735 -0.503868 -0.472400 -0.427497 -0.393493 -0.386198 -0.391644 -0.754798 -0.769176 -0.788032 0.195228 0.224707 0.219414 0.228953 0.200998 0.193205 0.222821 0.198907 0.213706 0.206659 0.196050 0.192081 0.202233 0.257308 0.206488 0.221468 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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 H 1S 2S 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 34 H 1S 2S 35 H 1S 2S 36 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85929 0.94055 0.94718 1.06710 1.12375 1.21663 0.29552 0.31266 0.39916 1.13240 0.85929 0.94225 0.93666 1.01573 1.12646 1.26726 0.22149 0.34561 0.41571 1.17465 0.81380 0.76258 0.44799 0.81057 0.68948 0.92196 -0.01947 -0.01813 0.05621 1.17438 0.81402 0.72810 0.46251 0.85085 0.85562 0.86453 -0.03443 -0.00066 -0.04092 1.17449 0.81394 0.74047 0.57301 0.75239 0.88713 0.88789 0.02754 0.03857 0.10623 1.17426 0.81411 0.72493 0.64265 0.87792 0.89949 0.89790 0.10914 0.17144 0.18344 1.17427 0.81420 0.72345 0.62889 0.88867 0.90527 0.87728 0.14005 0.17424 0.13647 1.17443 0.81402 0.74008 0.65120 0.76692 0.92774 0.88530 0.09823 0.19381 0.15438 1.17429 0.81428 0.72259 0.62555 0.88191 0.89852 0.87782 0.12241 0.15909 0.11140 1.17430 0.81424 0.72249 0.63461 0.86503 0.88919 0.90039 0.07876 0.16255 0.13642 1.17431 0.81428 0.72344 0.62660 0.88246 0.91234 0.85723 0.14565 0.18984 0.06628 1.17424 0.81427 0.72271 0.71255 0.92496 0.91462 0.87118 0.23916 0.21443 0.14615 1.17425 0.81428 0.72230 0.72071 0.88675 0.92024 0.89946 0.18056 0.23697 0.19826 1.17421 0.81426 0.72403 0.71126 0.92053 0.88027 0.92174 0.22428 0.17487 0.22789 0.51819 0.29903 0.51158 0.26239 0.51109 0.27885 0.51067 0.26736 0.51694 0.28348 0.51561 0.29903 0.51616 0.25924 0.51530 0.28998 0.51186 0.26781 0.51199 0.27746 0.51474 0.29347 0.51352 0.29892 0.51513 0.28340 0.50759 0.23520 0.51066 0.28925 0.51226 0.27632 0.50950 0.27398 0.51036 0.28051 0.51074 0.26723 0.50978 0.25030 0.51049 0.27645 0.50914 0.26090 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 H H H H -0.294238 -0.262850 0.360354 0.326009 -0.001661 -0.495279 -0.462785 -0.406099 -0.387850 -0.377963 -0.392422 -0.734271 -0.753774 -0.773348 0.182782 0.226039 0.210063 0.221978 0.199586 0.185361 0.224598 0.194717 0.220329 0.210557 0.191791 0.187553 0.201480 0.257208 0.200089 0.211413 0.216527 0.209131 0.222033 0.239923 0.213059 0.229959 0.00000 3.56510366e-01 -3.17277835e-01 6.49620958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9062 -0.8064 1.6512 2.0489 -81.4714 -89.8954 -86.9834 -0.5797 0.8801 0.3042 4.6453 -3.7787 -0.8666 -0.5797 0.8801 0.3042 -5.4147 0.0676 -1.2411 1.7072 7.4077 -1.5933 -4.5395 3.6477 1.6225 2.0902 -2727.4400 -736.4784 -594.2079 5.8044 1.3362 13.6916 5.7749 2.5930 -0.0061 -547.8702 -559.5038 -225.2389 4.3043 0.9515 -3.6718 0 -620.0986661 5.642E-9 7.947E-5 3.4537023,-2.8093743,-0.644328,-0.4309731,0.6543159,0.2261476 C01 [X(C12H22O2)] 0.3565104 -0.3172778 0.649621 @ 0.000036704 -0.000089661 0.000222746 -0.000115829 -0.000001822 0.000175366 0.000207022 0.000187988 -0.000105216 0.000107830 0.000046003 0.000080622 -0.000192968 0.000002943 -0.000090971 -0.000353361 -0.000104719 -0.000039202 -0.000189215 -0.000049953 -0.000075199 -0.000083497 0.000011751 -0.000124749 0.000139065 0.000129801 0.000074549 0.000124071 0.000144075 -0.000010436 -0.000013351 -0.000160329 -0.000044661 -0.000063969 -0.000036101 0.000044890 -0.000074960 0.000016773 -0.000032126 0.000078494 0.000007745 -0.000011378 0.000034613 0.000030115 0.000061296 0.000066272 -0.000062543 -0.000059957 0.000052289 -0.000028738 -0.000028894 0.000034962 -0.000000062 -0.000057094 0.000153906 -0.000046500 0.000020007 -0.000044076 -0.000012410 0.000043953 0.000041729 -0.000022499 -0.000019233 0.000021613 -0.000001850 -0.000042004 0.000005008 -0.000048057 -0.000038315 0.000011239 -0.000039295 0.000022712 0.000031031 0.000006120 0.000025607 -0.000020133 0.000051873 0.000007102 -0.000020764 0.000035329 -0.000005114 -0.000000077 -0.000014178 -0.000039276 0.000016830 0.000051026 -0.000004151 0.000024803 -0.000037933 -0.000023861 0.000030639 0.000033321 -0.000003455 -0.000016365 0.000035996 0.000042363 -0.000000854 -0.000013072 -0.000004684 0.000027540 -0.000033318 -0.000011100 -0.000013035 0.000026686 0.000027624 -0.000043205 -0.000014505 0.000022241 176.12719999999996 AuxInfo=1/0/N:14,12,13,11,9,10,6,7,8,5,4,3,2,1/E:(2,3)(5,6)(7,8)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s6;s7;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000234689 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,12,13,11,9,10,6,7,8,5,4,3,2,1/E:(2,3)(5,6)(7,8)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s6;s7;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20007.inp" -scrdir="/scratch/" chk=000234689-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 000234689 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000079 0.012235 0.003827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.333450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.2477151759 184 424 184 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,11,9,10,6,7,8,5,4,3,2,1/E:(2,3)(5,6)(7,8)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s6;s7;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421761 0.000000 1.476771 1.476174 0.000000 2.500786 2.516805 2.970543 0.000000 1.485752 2.892856 2.498622 1.565166 0.000000 2.403236 2.395825 1.534155 4.241834 3.774190 0.000000 2.507031 2.503661 1.550441 3.792747 3.130082 2.550640 0.000000 2.843107 1.471930 2.462365 1.556336 2.493638 3.740684 3.099280 0.000000 2.977094 3.798432 2.553076 5.295570 4.416095 1.546421 2.984084 4.999672 0.000000 3.052375 3.865875 2.558777 4.937294 3.871425 2.980064 1.548596 4.537443 2.547617 0.000000 3.610342 4.302071 2.990145 5.803025 4.812210 2.555103 2.555383 5.344249 1.547271 1.546957 0.000000 3.050533 3.037759 3.634654 1.546544 2.577632 4.480540 4.850251 2.538740 5.622234 5.914690 6.479162 0.000000 3.858669 3.839621 4.347234 1.548272 2.554469 5.724172 4.832514 2.510503 6.714587 5.967217 7.045860 2.546866 0.000000 2.391575 4.296930 3.768440 2.628829 1.530703 4.768973 4.420519 3.917697 5.119653 4.786033 5.630245 3.098696 3.207778 0.000000 2.128895 3.253666 2.762331 2.175713 1.114786 4.187532 2.794175 2.712792 4.690689 3.495753 4.721458 3.515887 2.705041 2.168027 0.000000 2.568802 2.618293 2.148030 4.198003 3.904609 1.104088 3.489736 3.910799 2.201710 3.971695 3.520344 4.045240 5.742572 4.718322 4.572003 0.000000 3.353949 2.545921 2.144221 4.828966 4.591597 1.106693 2.820098 3.993509 2.193332 3.398158 2.848201 5.092769 6.259664 5.735853 4.897926 1.784897 0.000000 3.430703 2.656065 2.153361 4.436834 4.067153 2.805987 1.107460 3.391514 3.379361 2.190355 2.828637 5.438720 5.442035 5.444303 3.742696 3.799001 2.622000 0.000000 2.784229 2.824644 2.208498 3.455489 2.843261 3.516954 1.105643 2.858284 3.993004 2.189172 3.513402 4.768199 4.186767 4.160778 2.174928 4.333646 3.826283 1.778195 0.000000 3.277450 2.134834 2.783848 2.198821 2.778870 4.201049 2.818696 1.112464 5.291199 4.276065 5.312717 3.502819 2.673067 4.245388 2.526804 4.614687 4.380082 3.043542 2.258514 0.000000 3.825584 2.050054 3.364298 2.204709 3.475510 4.430676 4.046130 1.103853 5.823774 5.535648 6.242213 2.730864 2.828902 4.786582 3.753242 4.463511 4.507213 4.130098 3.839434 1.798130 0.000000 3.961826 4.572554 3.503430 6.225649 5.433693 2.181282 3.985062 5.884705 1.106756 3.511335 2.193748 6.379453 7.693043 6.068390 5.776554 2.549552 2.510078 4.198767 5.036544 6.246295 6.611632 0.000000 2.668969 4.164813 2.834367 5.144509 4.065977 2.172814 3.393832 5.179977 1.106703 2.823666 2.180284 5.402306 6.525757 4.458729 4.432101 2.495587 3.095026 4.060013 4.228681 5.520587 6.076319 1.782942 0.000000 2.746579 4.221811 2.831838 4.752899 3.433926 3.378063 2.177213 4.711012 2.816211 1.107737 2.177715 5.709393 5.716192 4.048456 3.073768 4.184436 4.065524 3.096570 2.506662 4.510664 5.783661 3.830639 2.640172 0.000000 4.058611 4.673675 3.514318 5.701171 4.668413 3.986777 2.184426 5.208843 3.512956 1.107223 2.195326 6.818514 6.555778 5.579813 4.076906 5.022907 4.228712 2.518710 2.510878 4.737304 6.178823 4.360849 3.836015 1.784176 0.000000 4.348401 4.464261 3.397247 6.315298 5.524930 2.838561 2.832604 5.597515 2.184160 2.181761 1.110132 7.000695 7.553313 6.510847 5.393314 3.858107 2.683407 2.654597 3.833385 5.513455 6.380364 2.505899 3.094699 3.091953 2.508151 0.000000 4.375377 5.365379 3.995879 6.684808 5.543114 3.515172 3.515234 6.356884 2.191194 2.189405 1.107159 7.348836 7.886636 6.151920 5.415382 4.364851 3.860137 3.841292 4.354130 6.295671 7.292664 2.541471 2.502745 2.501170 2.537247 1.781727 0.000000 2.687507 2.719689 3.184714 2.191445 2.793969 3.696538 4.607670 2.799824 4.851110 5.570333 5.886829 1.102869 3.508807 3.348878 3.818050 3.089830 4.333786 5.160719 4.779535 3.843744 3.068677 5.497089 4.661960 5.424540 6.562595 6.392220 6.748732 0.000000 4.012655 3.387641 4.326156 2.191167 3.536112 5.123929 5.507006 2.762594 6.413663 6.718645 7.264874 1.106248 2.807444 4.147177 4.347700 4.655679 5.555587 5.931141 5.397647 3.747666 2.492482 7.113038 6.314929 6.628370 7.582135 7.667929 8.198637 1.789275 0.000000 3.529528 4.056501 4.428142 2.205212 2.888068 5.235115 5.608895 3.514275 6.200299 6.511158 7.098238 1.104780 2.797874 2.832172 3.863415 4.736510 5.969346 6.317205 5.469829 4.365812 3.755575 6.952316 5.798103 6.133795 7.422845 7.735807 7.870477 1.793036 1.785292 0.000000 4.671215 4.125509 4.942392 2.195618 3.518247 6.259881 5.465940 2.715501 7.406407 6.744619 7.770754 2.835027 1.106741 4.245076 3.690506 6.224247 6.655337 5.904407 4.847205 2.927845 2.582977 8.335190 7.321339 6.618109 7.313220 8.167633 8.680908 3.841273 2.644871 3.196309 0.000000 4.103126 4.143525 4.484301 2.212316 2.753371 5.973553 4.602487 2.803404 6.841875 5.679504 6.928402 3.521478 1.107584 3.491384 2.433740 6.185367 6.472173 5.203449 3.758431 2.504159 3.271020 7.881965 6.689440 5.438991 6.101649 7.415483 7.728675 4.372364 3.842250 3.805299 1.788152 0.000000 4.278109 4.697746 5.053795 2.205551 2.893363 6.359611 5.618497 3.491571 7.240636 6.592314 7.654484 2.771771 1.104698 2.983860 3.167836 6.274434 7.014604 6.340319 4.992081 3.730771 3.812148 8.209577 6.895497 6.177357 7.214327 8.271339 8.413855 3.790912 3.116961 2.566377 1.781835 1.789633 0.000000 2.623979 4.475597 4.042120 2.924992 2.180325 4.778793 4.996135 4.261788 5.178234 5.368722 5.964482 2.808291 3.687274 1.102867 3.092206 4.478683 5.781457 5.970813 4.918538 4.825900 5.004346 5.999306 4.452986 4.673549 6.276452 6.845838 6.485089 2.884865 3.872033 2.330167 4.590032 4.229360 3.367388 0.000000 3.380157 4.992220 4.648081 2.895082 2.188177 5.774769 5.167638 4.312323 6.182840 5.609856 6.595802 3.429411 2.904415 1.104162 2.542941 5.733065 6.690084 6.163142 4.706917 4.532639 5.079470 7.153744 5.544120 4.864176 6.290517 7.452625 7.112152 3.966937 4.339073 2.977458 3.942832 3.125981 2.378641 1.795806 0.000000 2.623418 4.851210 4.007088 3.563615 2.168154 4.877981 4.435324 4.660326 4.888293 4.434739 5.261019 4.116940 4.156997 1.103737 2.473580 4.951213 5.897866 5.526810 4.237041 4.852419 5.627395 5.832849 4.102552 3.520512 5.170537 6.240155 5.605128 4.203638 5.190589 3.884110 5.231804 4.239453 3.964818 1.783108 1.789869 0.000000 C12H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,11,9,10,6,7,8,5,4,3,2,1/E:(2,3)(5,6)(7,8)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s6;s7;s9s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2782718 0.4631491 0.4390275 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= 8256 NPrTT= 40830 LenC2= 7892 LenP2D= 26559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.72D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.749453602156 -619.850333460935 -0.100879858780 -620.091478811899 -0.241145350964 -620.092712644003 -0.001233832104 -620.098226083296 -0.005513439293 -620.098352643231 -0.000126559935 -620.098365711920 -0.000013068689 -620.098368164478 -0.000002452558 -620.098664561136 -0.000296396658 -620.098665608265 -0.000001047129 -620.098665605512 0.000000002753 -620.098665634299 -0.000000028787 -620.098665635731 -0.000000001432 -620.098665636037 -0.000000000306 -620.098665636013 0.000000000025 -620.098665636039 -0.000000000026 -620.098665636 16 6.168528571651e+02 -3.512854184361e+03 1.241654946384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024842. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.17D+02 1.67D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 1.63D+01 4.81D-01. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 1.87D-02 1.33D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 4.30D-06 1.37D-04. 46 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 2.22D-10 1.10D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 1.01D-14 8.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 481 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.853 0.531 120.987 -2.144 0.253 118.177 213.846 -1.833 205.086 -5.446 -0.467 196.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2277.800S 2017-12-18T10:19:26.000+01:00 -18.75407 -18.75332 -9.98752 -9.94667 -9.93611 -9.91314 -9.88975 -9.88945 -9.88689 -9.88379 -9.88208 -9.88103 -9.88059 -9.87393 -0.95544 -0.89283 -0.75726 -0.72935 -0.66998 -0.66442 -0.65253 -0.61580 -0.60223 -0.56194 -0.54615 -0.53035 -0.49441 -0.46340 -0.44303 -0.43346 -0.41497 -0.40512 -0.39564 -0.39065 -0.37475 -0.36608 -0.35617 -0.35275 -0.34244 -0.33640 -0.33329 -0.32842 -0.32471 -0.31761 -0.30989 -0.30071 -0.29428 -0.28746 -0.27578 -0.27316 -0.26544 -0.25511 -0.24861 -0.20247 -0.19920 0.06007 0.07022 0.07498 0.09134 0.09544 0.10718 0.11289 0.11839 0.12050 0.12327 0.13014 0.13201 0.14143 0.14504 0.14863 0.16076 0.16300 0.16694 0.16914 0.17491 0.17717 0.17902 0.18594 0.19671 0.20278 0.20681 0.20862 0.21490 0.21539 0.21888 0.22820 0.22966 0.23341 0.23611 0.24556 0.25260 0.26196 0.27098 0.28444 0.29140 0.30853 0.31047 0.31941 0.32603 0.32831 0.33938 0.35257 0.35699 0.36902 0.37740 0.38984 0.39670 0.39793 0.41150 0.41669 0.42781 0.43670 0.44339 0.46817 0.47846 0.49195 0.49994 0.50266 0.51571 0.52672 0.53288 0.55146 0.57587 0.62563 0.63571 0.70493 0.72470 0.73802 0.74912 0.83472 0.86509 0.87691 0.90097 0.91249 0.94016 0.94897 0.95615 0.96096 0.98686 0.99728 1.02265 1.03809 1.04804 1.05356 1.06645 1.08253 1.10315 1.11850 1.12094 1.12578 1.13496 1.14277 1.15347 1.16883 1.18335 1.19411 1.20379 1.20995 1.23912 1.25326 1.27682 1.29449 1.32170 1.35921 1.37580 1.41723 1.47070 1.49497 1.84000 1.85237 22.43608 22.49137 22.58484 22.59522 22.61639 22.62814 22.65050 22.66462 22.67171 22.68151 22.69885 22.70259 41.60473 41.61604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 H H H H -0.294234 -0.262848 0.360339 0.326013 -0.001672 -0.495273 -0.462771 -0.406100 -0.387859 -0.377967 -0.392414 -0.734269 -0.753766 -0.773341 0.182785 0.226038 0.210062 0.221977 0.199583 0.185363 0.224598 0.194718 0.220331 0.210557 0.191791 0.187551 0.201479 0.257208 0.200089 0.211411 0.216526 0.209128 0.222032 0.239920 0.213058 0.229957 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 O O C C C C C C C C C C C C -0.294234 -0.262848 0.360339 0.326013 0.181113 -0.059173 -0.041212 0.003860 0.027191 0.024382 -0.003384 -0.065561 -0.106081 -0.090406 0.00000 -3.57010784e-01 3.17821249e-01 6.49078322e-01 1.52852763e+02 5.30621920e-01 1.20986835e+02 -2.14390876e+00 2.53044738e-01 1.18176951e+02 -14.9699 -2.9427 -0.0006 -0.0006 -0.0001 13.5438 72.0655 85.1688 123.5283 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.6814 85.0405 123.2695 164.1396 173.1997 199.8161 217.6743 230.4289 248.5633 253.4032 273.8185 283.8443 318.8865 335.8138 365.7347 404.3768 421.2165 446.9201 451.9922 481.4494 489.9140 526.6236 547.1686 638.2947 696.4909 728.9998 776.0992 797.3489 840.8467 854.4032 878.3240 888.8549 911.8580 914.1203 929.2121 934.0568 939.4374 970.0166 995.6190 1003.9037 1031.8542 1039.7745 1047.2082 1072.5898 1083.5512 1095.9160 1129.4339 1146.9460 1151.7624 1176.9101 1206.6767 1222.8290 1236.5841 1252.7940 1266.4289 1276.4577 1283.7390 1314.6547 1322.6322 1333.3971 1336.4380 1339.8259 1343.9772 1349.1942 1361.9403 1375.9889 1381.1291 1396.8406 1451.0316 1456.1409 1458.9919 1461.8403 1462.6995 1464.7962 1467.8666 1472.1053 1477.2730 1482.4533 1485.0045 1488.3837 2917.4827 2940.6421 2963.5786 2967.6383 2981.8526 2983.5956 2990.2914 2992.6670 2997.0806 3003.6643 3029.5756 3038.6242 3049.7567 3054.1286 3055.2242 3060.0244 3069.5027 3073.2364 3074.7192 3092.7287 3098.6738 3101.0589 3.3430 3.1227 2.6797 1.2977 1.4040 2.0406 1.1138 2.3294 1.7560 2.0994 2.4319 2.7489 2.9470 1.9210 2.2993 1.9564 3.8391 2.2489 3.5010 3.3510 3.3061 2.7415 2.4695 3.9751 3.1739 3.4860 1.4959 2.1966 2.6181 2.0159 1.7144 3.3774 2.1325 2.3953 1.4704 2.6228 1.3978 1.4727 2.3312 2.0652 2.0963 2.0164 1.7421 1.2544 2.0867 1.4938 2.4896 1.8316 2.2121 2.4372 1.5402 2.5588 1.6647 1.3649 1.3252 1.5638 1.6666 1.4344 1.4087 1.4237 1.4181 1.4623 1.5486 1.3508 1.5388 1.2203 1.2774 1.2047 1.0872 1.0654 1.0842 1.0535 1.0875 1.0514 1.0647 1.0836 1.0930 1.0516 1.0536 1.0603 1.0822 1.0670 1.0625 1.0363 1.0605 1.0365 1.0612 1.0618 1.0357 1.0633 1.0960 1.1004 1.1017 1.1009 1.0984 1.0974 1.0992 1.0983 1.1015 1.0990 1.0990 1.0997 0.0098 0.0133 0.0240 0.0206 0.0248 0.0480 0.0311 0.0729 0.0639 0.0794 0.1074 0.1305 0.1766 0.1276 0.1812 0.1885 0.4013 0.2647 0.4214 0.4576 0.4675 0.4480 0.4356 0.9542 0.9071 1.0915 0.5309 0.8228 1.0906 0.8670 0.7793 1.5721 1.0447 1.1793 0.7480 1.3482 0.7268 0.8164 1.3615 1.2263 1.3150 1.2844 1.1256 0.8502 1.4435 1.0570 1.8711 1.4196 1.7289 1.9889 1.3213 2.2543 1.4998 1.2621 1.2523 1.5013 1.6182 1.4606 1.4519 1.4914 1.4923 1.5466 1.6481 1.4487 1.6817 1.3612 1.4356 1.3850 1.3487 1.3309 1.3597 1.3264 1.3708 1.3292 1.3516 1.3835 1.4054 1.3617 1.3689 1.3839 5.4273 5.4363 5.4978 5.3771 5.5555 5.4362 5.5906 5.6030 5.4813 5.6523 5.9271 5.9862 6.0371 6.0504 6.0408 6.0544 6.1018 6.1118 6.1352 6.1936 6.2172 6.2305 0.5137 0.4195 0.2550 0.3315 1.2310 0.6656 0.0841 2.0823 0.9709 1.7495 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