Gaussian 09 GINC-KIMIK2064 CBGUSER 000192171 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:9,6,10,13,7,15,11,8,4,12,5,16,14,3,2,1/CRV:4.3,6.3,8.3,10.3,12.3,13.3/rA:33OONCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;s7;s3s9;s8s10;s8;s1s12;s13;s2s14s15;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s3;s11;s11;s13;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25298.inp" -scrdir="/scratch/" chk=000192171.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 000192171 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 1 2 2 3 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 13 13 14 15 15 14 32 16 33 5 11 27 5 6 8 17 7 18 9 19 20 10 21 22 12 13 11 23 24 12 25 26 28 29 14 15 30 16 16 31 1.3754 0.9986 1.3831 0.9866 1.4911 1.4949 1.0264 1.5521 1.5434 1.5127 1.1215 1.5451 1.1244 1.5316 1.1055 1.107 1.5295 1.1043 1.107 1.4086 1.4037 1.5366 1.1049 1.1088 1.5005 1.1128 1.1128 1.1112 1.1125 1.407 1.3977 1.0897 1.4123 1.3941 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 5 5 11 5 5 5 6 6 8 3 3 3 4 4 7 4 4 4 9 9 19 5 5 5 10 10 21 4 4 12 6 6 6 11 11 23 7 7 7 12 12 25 3 3 3 9 9 28 8 8 10 8 8 15 1 1 12 13 13 16 2 2 14 1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 32 33 11 27 27 6 8 17 8 17 17 4 7 18 7 18 18 9 19 20 19 20 20 10 21 22 21 22 22 12 13 13 11 23 24 23 24 24 12 25 26 25 26 26 9 28 29 28 29 29 10 14 14 15 30 30 12 16 16 16 31 31 14 15 15 110.3185 111.3081 114.2625 109.5401 109.1794 111.4492 111.4914 106.8178 109.7565 108.1821 109.0196 109.9588 114.1454 105.4887 110.458 107.977 108.5177 110.2056 110.0144 109.9264 110.2426 110.4556 105.9143 110.1403 110.7085 110.0 109.8872 109.9575 106.072 121.3154 118.4651 120.2134 110.8767 110.4393 109.8021 109.8888 109.3265 106.4014 113.275 110.3131 110.1696 108.3838 109.503 104.8408 110.0574 112.9419 107.0532 109.8294 109.8033 107.0472 123.2579 118.3817 118.3413 121.5141 119.5558 118.9301 117.4184 121.9785 120.6031 118.4454 120.5784 120.9762 114.6579 124.5028 120.8391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 33 33 11 11 11 27 27 27 5 5 5 27 27 27 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 6 6 17 17 3 3 3 4 4 4 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 4 4 13 13 4 4 12 12 6 6 6 23 23 23 24 24 24 7 7 25 25 26 26 8 8 10 10 8 8 30 30 1 1 12 12 13 13 31 31 1 1 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 16 16 5 5 5 5 5 5 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 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 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 12 16 14 15 4 7 18 4 7 18 9 28 29 9 28 29 3 7 18 3 7 18 3 7 18 9 19 20 9 19 20 9 19 20 12 13 12 13 12 13 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 10 14 10 14 15 30 15 30 3 28 29 3 28 29 3 28 29 8 14 8 14 8 14 1 16 1 16 16 31 16 31 2 15 2 15 2 14 2 14 -179.4383 0.5896 179.6944 -0.1728 -55.4856 69.2855 -171.6767 -178.3291 -53.5579 65.4799 57.1322 -66.0075 176.4234 -179.8288 57.0316 -60.5376 53.6276 -73.2396 168.2433 176.6528 49.7856 -68.7315 -64.3412 168.7916 50.2746 -55.0328 -176.7982 66.9412 -179.0439 59.1907 -57.0699 62.1115 -59.6539 -175.9145 -20.4804 160.4152 103.5061 -75.5983 -138.1666 42.729 172.5316 50.7963 -66.1114 -62.9632 175.3015 58.3938 55.2235 -66.5118 176.5805 56.319 178.3719 -64.5978 177.9489 -59.9982 57.0322 -65.3413 56.7115 173.7419 44.3986 -77.291 167.4356 166.6204 44.9307 -70.3426 -76.9838 161.3266 46.0532 3.1297 -178.4854 -177.7813 0.6035 178.5885 -1.418 -0.5261 179.4673 -56.455 68.4892 -174.0544 -178.8287 -53.8845 63.5719 64.7425 -170.3133 -52.8569 -15.3482 166.2663 107.4162 -70.9693 -138.7525 42.8621 179.8123 -0.2152 -1.7223 178.2503 0.0375 -179.9983 -179.956 0.0082 -0.1711 179.7014 179.8576 -0.2698 -179.7828 0.3577 0.2531 -179.6064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8515 NPrTT= 43165 LenC2= 7905 LenP2D= 26725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.02D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00384 0.00540 0.00616 0.00765 0.00977 0.01168 0.01418 0.01576 0.01891 0.01967 0.02002 0.02017 0.02041 0.02079 0.02108 0.02144 0.02455 0.02618 0.03037 0.03478 0.04120 0.04359 0.04629 0.04790 0.04854 0.05081 0.05133 0.05304 0.05507 0.05690 0.06017 0.06345 0.06741 0.07565 0.07884 0.07925 0.08103 0.08645 0.08882 0.09534 0.09907 0.11411 0.12149 0.12615 0.13913 0.15716 0.16035 0.16144 0.16281 0.16904 0.18600 0.20026 0.22274 0.22535 0.24486 0.24801 0.25102 0.25223 0.25762 0.26383 0.27391 0.27841 0.28296 0.28658 0.29843 0.30896 0.31286 0.31483 0.32070 0.32210 0.32315 0.32382 0.32454 0.32607 0.32755 0.32943 0.33058 0.33136 0.33273 0.33345 0.34880 0.35628 0.39554 0.40172 0.42496 0.43303 0.44591 0.44931 0.46664 0.48428 0.48961 0.49972 0.50564 RFO step: Lambda=-1.78403061D-07. 1 2 0.00047928 0.00000014 0.00000272 0.00000271 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 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 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 2.65615 1.87825 2.68340 1.86392 2.80378 2.79642 1.94271 2.93539 2.94918 2.88986 2.09638 2.93807 2.09829 2.91978 2.09152 2.09474 2.91618 2.09368 2.09068 2.69350 2.67867 2.91463 2.09229 2.09272 2.87619 2.09798 2.08892 2.11467 2.09026 2.67169 2.66931 2.07131 2.67408 2.65668 2.07321 1.88929 1.94939 2.02644 1.94999 1.96507 1.94008 1.95507 1.86402 1.93910 1.86216 1.89896 1.90929 2.01795 1.85665 1.92761 1.87894 1.86689 1.94173 1.90418 1.91364 1.93093 1.91804 1.85319 1.92552 1.91125 1.92632 1.91314 1.91944 1.86726 2.12085 2.07636 2.08583 1.92286 1.92752 1.91449 1.91825 1.89597 1.88408 1.96445 1.91094 1.94130 1.89388 1.91002 1.83845 1.90510 1.98303 1.88776 1.89534 1.92289 1.86933 2.14072 2.06975 2.07238 2.12274 2.07991 2.08051 2.08264 2.08545 2.11510 2.06995 2.10553 2.10768 1.98940 2.19083 2.10293 -3.13061 0.01373 -3.13970 0.00972 -0.99099 1.19793 -3.01583 3.00622 -1.08805 0.98138 1.03385 -1.08418 3.12610 -2.97048 1.19468 -0.87823 0.90303 -1.33710 2.91363 3.08392 0.84379 -1.18867 -1.12182 2.92124 0.88878 -0.93214 -3.06725 1.19318 -3.12197 1.02610 -0.99665 1.09385 -1.04126 -3.06401 -0.32762 2.83251 1.85381 -1.26924 -2.38435 0.77578 2.99130 0.88416 -1.16704 -1.11239 3.06365 1.01245 0.92754 -1.17960 3.05238 0.96739 3.08976 -1.11890 3.08696 -1.07385 1.00067 -1.15537 0.96700 3.04153 0.81302 -1.29490 2.96364 2.91903 0.81111 -1.21353 -1.31588 2.85938 0.83474 0.05210 -3.11758 -3.10813 0.00537 3.11486 -0.03435 -0.00857 3.12541 -0.98205 1.18840 -3.05251 -3.10992 -0.93947 1.10281 1.11545 -2.99728 -0.95500 -0.29908 2.87065 1.81860 -1.29486 -2.46707 0.70266 -3.13474 0.00405 -0.02012 3.11867 0.00214 3.13789 -3.13184 0.00391 -0.00604 3.12816 3.13836 -0.01063 3.14070 0.00740 0.00496 -3.12834 -0.00015 -0.00007 -0.00010 -0.00002 -0.00001 0.00002 0.00005 -0.00003 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00002 0.00002 -0.00003 0.00005 -0.00004 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00004 0.00003 0.00004 0.00004 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -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 -0.00033 -0.00010 -0.00024 -0.00002 -0.00006 0.00004 -0.00004 0.00000 -0.00005 0.00009 0.00001 0.00000 0.00005 -0.00005 0.00001 0.00001 -0.00006 -0.00003 0.00008 0.00006 -0.00002 -0.00009 0.00001 0.00004 -0.00006 0.00003 0.00003 0.00001 0.00005 0.00024 0.00007 0.00002 0.00004 0.00012 0.00000 0.00012 0.00025 0.00006 -0.00017 -0.00027 -0.00008 0.00000 -0.00011 0.00003 0.00010 0.00007 0.00009 -0.00010 0.00005 -0.00012 -0.00002 0.00010 0.00003 0.00016 -0.00008 -0.00002 -0.00003 -0.00007 0.00002 0.00008 -0.00009 0.00005 0.00006 -0.00012 0.00000 -0.00001 0.00001 0.00006 0.00014 -0.00002 -0.00010 0.00010 -0.00019 0.00007 -0.00006 -0.00002 0.00003 0.00017 -0.00022 0.00013 -0.00004 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-0.00025 -0.00010 0.00032 0.00013 -0.00002 0.00040 0.00021 0.00033 0.00040 0.00060 0.00016 0.00023 0.00043 0.00016 0.00022 0.00042 -0.00033 -0.00023 -0.00025 -0.00014 -0.00004 -0.00006 -0.00014 -0.00005 -0.00006 -0.00028 -0.00004 -0.00051 -0.00027 -0.00039 -0.00016 -0.00021 -0.00006 -0.00008 -0.00036 -0.00021 -0.00023 -0.00064 -0.00049 -0.00051 0.00022 0.00028 0.00028 0.00001 0.00007 0.00007 0.00018 0.00023 0.00023 0.00048 0.00077 0.00066 0.00023 0.00052 0.00041 0.00051 0.00080 0.00069 0.00036 0.00034 0.00012 0.00010 -0.00027 -0.00032 -0.00004 -0.00009 0.00000 -0.00023 -0.00021 -0.00002 -0.00024 -0.00023 0.00000 -0.00023 -0.00022 -0.00044 -0.00042 -0.00077 -0.00076 -0.00072 -0.00070 -0.00004 -0.00001 -0.00006 -0.00003 -0.00013 -0.00012 -0.00008 -0.00007 0.00008 -0.00013 0.00004 -0.00016 0.00000 0.00023 -0.00001 0.00022 -0.00045 -0.00015 -0.00037 -0.00006 -0.00009 0.00007 0.00009 -0.00005 -0.00007 0.00016 -0.00002 0.00002 -0.00005 -0.00004 -0.00001 0.00009 -0.00003 0.00007 0.00006 -0.00006 0.00009 -0.00016 0.00006 0.00003 -0.00013 0.00011 -0.00003 0.00004 -0.00001 0.00015 -0.00002 -0.00001 0.00009 0.00009 0.00012 0.00048 0.00045 0.00004 -0.00016 -0.00012 -0.00020 -0.00006 0.00004 0.00000 0.00023 0.00002 0.00006 -0.00001 0.00036 -0.00033 -0.00016 0.00010 -0.00011 0.00004 -0.00003 0.00004 0.00008 -0.00002 -0.00006 -0.00008 -0.00017 0.00005 0.00024 0.00002 0.00008 -0.00003 -0.00005 0.00011 0.00011 -0.00001 -0.00006 0.00003 -0.00018 0.00001 -0.00024 0.00021 -0.00007 0.00021 -0.00014 0.00007 -0.00005 0.00006 -0.00015 0.00002 0.00005 -0.00022 0.00013 0.00008 -0.00008 0.00011 -0.00003 0.00004 0.00001 -0.00005 0.00020 0.00003 -0.00023 0.00015 0.00000 -0.00015 0.00015 0.00017 0.00116 0.00140 0.00009 -0.00032 0.00005 0.00038 -0.00003 0.00034 -0.00049 -0.00033 -0.00039 -0.00081 -0.00064 -0.00071 0.00038 0.00059 0.00074 0.00017 0.00039 0.00054 0.00018 0.00040 0.00055 -0.00043 -0.00043 -0.00042 -0.00019 -0.00020 -0.00018 -0.00036 -0.00036 -0.00035 -0.00051 -0.00008 -0.00083 -0.00040 -0.00053 -0.00010 -0.00023 -0.00021 -0.00008 -0.00043 -0.00041 -0.00028 -0.00074 -0.00072 -0.00059 0.00020 0.00027 0.00010 0.00020 0.00027 0.00010 0.00025 0.00032 0.00016 0.00054 0.00078 0.00098 0.00044 0.00068 0.00088 0.00063 0.00087 0.00107 0.00050 0.00057 0.00007 0.00014 -0.00039 -0.00044 0.00003 -0.00002 0.00028 0.00018 0.00016 0.00011 0.00001 -0.00001 0.00035 0.00025 0.00023 -0.00047 -0.00054 -0.00081 -0.00089 -0.00090 -0.00098 -0.00011 -0.00012 -0.00004 -0.00006 -0.00022 -0.00020 -0.00017 -0.00015 0.00015 -0.00008 0.00017 -0.00006 -0.00002 0.00023 -0.00005 0.00021 2.65569 1.87810 2.68302 1.86386 2.80369 2.79649 1.94280 2.93534 2.94911 2.89002 2.09636 2.93810 2.09824 2.91974 2.09151 2.09482 2.91615 2.09375 2.09074 2.69344 2.67876 2.91447 2.09235 2.09275 2.87606 2.09809 2.08889 2.11471 2.09024 2.67185 2.66929 2.07130 2.67417 2.65677 2.07333 1.88977 1.94984 2.02648 1.94982 1.96495 1.93988 1.95501 1.86405 1.93910 1.86239 1.89898 1.90936 2.01793 1.85700 1.92727 1.87878 1.86699 1.94163 1.90421 1.91361 1.93097 1.91812 1.85317 1.92546 1.91117 1.92615 1.91320 1.91968 1.86728 2.12093 2.07633 2.08577 1.92297 1.92763 1.91448 1.91818 1.89599 1.88390 1.96447 1.91070 1.94151 1.89381 1.91023 1.83830 1.90517 1.98299 1.88781 1.89520 1.92291 1.86937 2.14050 2.06989 2.07247 2.12267 2.08001 2.08048 2.08268 2.08546 2.11504 2.07015 2.10556 2.10745 1.98954 2.19083 2.10278 -3.13046 0.01390 -3.13854 0.01112 -0.99090 1.19761 -3.01577 3.00660 -1.08808 0.98172 1.03335 -1.08450 3.12571 -2.97129 1.19404 -0.87893 0.90340 -1.33650 2.91437 3.08409 0.84418 -1.18813 -1.12164 2.92164 0.88933 -0.93257 -3.06769 1.19276 -3.12216 1.02590 -0.99683 1.09350 -1.04162 -3.06436 -0.32814 2.83242 1.85298 -1.26964 -2.38488 0.77568 2.99108 0.88395 -1.16712 -1.11283 3.06324 1.01216 0.92680 -1.18032 3.05179 0.96759 3.09002 -1.11880 3.08716 -1.07358 1.00078 -1.15511 0.96732 3.04168 0.81356 -1.29412 2.96462 2.91947 0.81179 -1.21265 -1.31526 2.86025 0.83581 0.05260 -3.11701 -3.10807 0.00551 3.11447 -0.03478 -0.00854 3.12539 -0.98177 1.18858 -3.05235 -3.10981 -0.93947 1.10280 1.11580 -2.99704 -0.95478 -0.29955 2.87010 1.81779 -1.29575 -2.46797 0.70168 -3.13485 0.00393 -0.02016 3.11861 0.00192 3.13769 -3.13201 0.00376 -0.00589 3.12808 3.13852 -0.01069 3.14067 0.00764 0.00491 -3.12813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000020 0.002160 0.000479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.819851e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 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 13 13 14 15 15 14 32 16 33 5 11 27 5 6 8 17 7 18 9 19 20 10 21 22 12 13 11 23 24 12 25 26 28 29 14 15 30 16 16 31 1.4056 0.9939 1.42 0.9863 1.4837 1.4798 1.028 1.5533 1.5606 1.5292 1.1094 1.5548 1.1104 1.5451 1.1068 1.1085 1.5432 1.1079 1.1063 1.4253 1.4175 1.5424 1.1072 1.1074 1.522 1.1102 1.1054 1.119 1.1061 1.4138 1.4125 1.0961 1.4151 1.4059 1.0971 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 16 5 5 11 5 5 5 6 6 8 3 3 3 4 4 7 4 4 4 9 9 19 5 5 5 10 10 21 4 4 12 6 6 6 11 11 23 7 7 7 12 12 25 3 3 3 9 9 28 8 8 10 8 8 15 1 1 12 13 13 16 2 2 14 1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 32 33 11 27 27 6 8 17 8 17 17 4 7 18 7 18 18 9 19 20 19 20 20 10 21 22 21 22 22 12 13 13 11 23 24 23 24 24 12 25 26 25 26 26 9 28 29 28 29 29 10 14 14 15 30 30 12 16 16 16 31 31 14 15 15 108.2482 111.692 116.1063 111.7261 112.5901 111.1586 112.0175 106.8003 111.1023 106.6936 108.8023 109.3945 115.62 106.3781 110.4438 107.6553 106.965 111.2532 109.1014 109.6434 110.634 109.8958 106.1801 110.3244 109.5067 110.3699 109.6151 109.9756 106.9863 121.5158 118.9668 119.509 110.1717 110.4385 109.692 109.9076 108.6309 107.95 112.5549 109.4887 111.2283 108.5113 109.436 105.3352 109.154 113.6193 108.1604 108.5952 110.1736 107.1045 122.654 118.5882 118.7388 121.6242 119.17 119.2044 119.3263 119.4873 121.1863 118.5997 120.6382 120.7612 113.9841 125.5253 120.4891 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 32 32 33 33 11 11 11 27 27 27 5 5 5 27 27 27 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 6 6 17 17 3 3 3 4 4 4 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 4 4 13 13 4 4 12 12 6 6 6 23 23 23 24 24 24 7 7 25 25 26 26 8 8 10 10 8 8 30 30 1 1 12 12 13 13 31 1 1 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 14 14 16 16 5 5 5 5 5 5 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 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 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 12 16 14 15 4 7 18 4 7 18 9 28 29 9 28 29 3 7 18 3 7 18 3 7 18 9 19 20 9 19 20 9 19 20 12 13 12 13 12 13 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 10 14 10 14 15 30 15 30 3 28 29 3 28 29 3 28 29 8 14 8 14 8 14 1 16 1 16 16 31 16 31 2 15 2 15 2 14 2 -179.3708 0.7868 -179.8915 0.5568 -56.7795 68.6361 -172.7941 172.2437 -62.3408 56.229 59.235 -62.1187 179.1126 -170.1962 68.4501 -50.3186 51.7395 -76.6101 166.9386 176.6954 48.3457 -68.1056 -64.2757 167.3747 50.9234 -53.4076 -175.7406 68.3641 -178.8758 58.7912 -57.1041 62.6733 -59.6598 -175.555 -18.7715 162.2908 106.2154 -72.7223 -136.6132 44.4491 171.389 50.6587 -66.8666 -63.7355 175.5341 58.0088 53.1442 -67.5862 174.8886 55.4272 177.03 -64.1085 176.87 -61.5271 57.3344 -66.1977 55.4052 174.2667 46.5828 -74.1921 169.8043 167.2483 46.4734 -69.5302 -75.3946 163.8305 47.8269 2.9849 -178.6245 -178.083 0.3076 178.4682 -1.968 -0.4913 179.0726 -56.2675 68.0903 -174.8957 -178.1855 -53.8277 63.1864 63.9105 -171.7317 -54.7177 -17.1358 164.4759 104.198 -74.1903 -141.3524 40.2593 -179.6073 0.2322 -1.1527 178.6869 0.1225 179.7876 -179.4412 0.224 -0.3462 179.2304 179.8145 -0.6089 179.9488 0.4241 0.2841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.370058 4.764424 6.627864 6.161261 6.961953 2.601955 4.074352 2.514416 3.099266 5.147954 4.393602 1.791091 0.000000 2.993276 5.156357 4.209686 3.623609 2.899956 4.796412 2.181074 3.186939 5.690220 1.110202 5.210244 2.149890 4.397268 2.908304 4.827698 4.211980 4.310743 2.604556 5.536185 4.649130 2.429723 3.085109 6.573992 6.183188 0.000000 2.536951 4.909537 4.749429 3.975734 3.508851 4.657078 2.199690 3.398610 5.683369 1.105408 5.305761 2.158271 4.563472 2.693332 4.851839 4.075773 4.944566 3.747392 5.361267 4.116054 2.599933 2.468411 6.340203 6.426936 1.761702 0.000000 6.977456 8.585987 1.028039 3.390648 2.094625 3.882851 2.840480 4.632351 3.378928 4.188582 2.101296 4.922506 5.863926 6.314368 7.082444 7.262293 3.621412 2.378374 4.905957 4.204356 2.626965 3.300028 4.241853 3.624820 4.320483 4.976321 0.000000 7.029923 8.473674 2.183803 3.418816 2.865387 2.827531 2.972228 4.606451 2.175282 4.441977 1.119037 4.977380 5.729154 6.309230 6.926638 7.162080 4.055505 3.870686 3.837617 2.666777 3.164701 2.458943 2.467059 3.083003 5.134610 4.902698 2.575622 0.000000 8.311919 9.577923 2.105620 3.954126 3.437687 3.495138 4.173678 5.418238 2.186105 5.647018 1.106116 6.065588 6.403728 7.458895 7.745222 8.193567 4.123937 4.189843 4.348345 3.847106 4.270915 4.001274 2.545658 2.471443 6.138832 6.315743 2.378571 1.789928 0.000000 5.301569 4.671274 5.104656 2.719427 4.200299 3.144059 4.954352 2.173762 4.380951 4.755826 5.397131 3.445493 1.096090 3.896109 2.169693 3.415666 2.548304 4.435412 2.575298 3.736059 6.007725 5.067539 5.026818 4.318924 5.274324 5.514247 6.037518 5.862667 6.287773 0.000000 4.615071 2.800194 7.185501 4.724877 5.985475 5.231467 6.276906 3.463696 6.664449 5.478266 7.566736 3.957556 2.185953 3.447255 1.097097 2.181230 4.811173 6.067714 4.690070 5.432137 7.320331 6.403443 7.227183 6.765132 5.899266 5.927986 8.025215 7.823942 8.555393 2.506485 0.000000 0.993930 2.121558 7.513439 5.791261 6.048947 6.601981 5.311955 4.400120 8.018480 3.821351 8.143260 3.246814 4.608659 1.959198 3.831768 2.430492 6.473371 5.991863 6.787895 6.224985 5.937044 5.583892 8.671056 8.559662 3.942360 3.498513 7.937461 7.943270 9.225075 5.685761 4.543151 0.000000 3.669859 0.986345 8.569112 6.266545 7.171297 6.900789 6.986387 4.757838 8.423992 5.755801 9.061238 4.455521 4.004108 3.232620 2.611414 2.006147 6.615187 7.155831 6.593802 6.792915 7.895983 7.151693 8.995644 8.724608 6.032565 5.830624 9.257191 9.099802 10.130434 4.744572 2.486989 3.082097 0.000000 1.2128887 0.3223727 0.2708205 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= 190 190 190 190 190 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 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= 8515 NPrTT= 43165 LenC2= 7888 LenP2D= 26604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.28D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.540745252003 -709.608225006213 -0.067479754210 -709.818593066023 -0.210368059810 -709.831859963346 -0.013266897323 -709.848176025314 -0.016316061968 -709.849224389519 -0.001048364204 -709.849268749805 -0.000044360286 -709.849277826434 -0.000009076630 -709.849278457254 -0.000000630820 -709.849189235137 0.000089222117 -709.849189616731 -0.000000381594 -709.849189538171 0.000000078560 -709.849189663952 -0.000000125781 -709.849189667790 -0.000000003839 -709.849189667994 -0.000000000203 -709.849189668024 -0.000000000030 -709.849189668005 0.000000000019 -709.849189668 17 7.067244760621e+02 -3.920294775298e+03 1.371225461890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.41433177e-01 4.81386229e-01 -2.76400976e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020538707 -0.015903639 -0.004751540 -0.025612066 -0.001631592 -0.002974702 -0.000362027 0.006236873 -0.007037214 0.002662178 -0.000015492 0.009261987 0.004146912 -0.001733530 0.008777484 0.002179205 0.003368890 -0.002110711 0.001393118 0.001433697 -0.001784077 0.005603527 0.001256747 0.004739817 0.006310975 0.003428864 -0.001690174 -0.002817625 -0.014578072 -0.004743607 0.006897380 0.000101714 0.008528062 -0.004789700 0.002401505 -0.000605963 0.002532688 0.006746008 0.000995639 0.009586941 0.013400676 0.003215731 0.000699401 0.001179198 -0.000011919 0.011614223 -0.006317759 -0.000192372 -0.000595700 -0.003530776 -0.006672473 0.000117886 0.001558890 -0.008558211 -0.001305174 0.000436388 0.000789445 0.000032689 -0.000534846 -0.000367864 0.001304585 -0.001640298 0.002195540 -0.000430694 0.000445706 0.000348271 0.001239601 -0.000625676 -0.002009208 -0.000653402 -0.001816181 0.000976498 0.001243097 0.000434238 -0.001177735 0.000267968 0.001643666 0.003684144 0.002072177 -0.003270994 0.004220685 -0.001309415 -0.000620780 -0.003968920 -0.003167510 -0.000314135 -0.001500945 0.002923033 0.003109894 0.001334589 -0.004844107 0.006404423 0.000859884 0.005418148 0.000392213 0.000742262 -0.001819606 -0.001445820 -0.000512402 0.025612066 0.005545696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.854520177115 -709.854540718650 -0.000020541535 -709.854539628470 0.000001090180 -709.854541411796 -0.000001783326 -709.854541428276 -0.000000016480 -709.854541433477 -0.000000005202 -709.854541433894 -0.000000000416 -709.854541433914 -0.000000000021 -709.854541433942 -0.000000000028 -709.854541434 9 7.062951631293e+02 -3.900259355020e+03 1.361469772181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802385 -18.780416 -13.968302 -9.961692 -9.953922 -9.916421 -9.909461 -9.906343 -9.904491 -9.901006 -9.895249 -9.894524 -9.888691 -9.884775 -9.882966 -9.882767 -0.981261 -0.952061 -0.818746 -0.776456 -0.722890 -0.705689 -0.679774 -0.657455 -0.645703 -0.581680 -0.564033 -0.558614 -0.537867 -0.527475 -0.483275 -0.481640 -0.454131 -0.444087 -0.428662 -0.405698 -0.396602 -0.395804 -0.381051 -0.367699 -0.364421 -0.359857 -0.351564 -0.342559 -0.337806 -0.328517 -0.315406 -0.312852 -0.306134 -0.297287 -0.290948 -0.279540 -0.275742 -0.269852 -0.257779 -0.255404 -0.199066 -0.177526 -0.156540 -0.024398 -0.015618 0.014698 0.071117 0.073578 0.091434 0.099391 0.105916 0.107618 0.111469 0.116848 0.129947 0.145616 0.148263 0.151523 0.158434 0.163973 0.170605 0.176073 0.180049 0.183168 0.188903 0.194464 0.199612 0.202088 0.217005 0.220750 0.224396 0.231256 0.247649 0.252356 0.256098 0.263503 0.271689 0.282332 0.288296 0.289192 0.309197 0.319676 0.321880 0.327274 0.342868 0.347253 0.358631 0.364454 0.375842 0.384358 0.388196 0.397415 0.399094 0.410445 0.413467 0.422755 0.425096 0.427909 0.431218 0.456663 0.459026 0.462338 0.481910 0.492091 0.504152 0.514239 0.519570 0.536327 0.538895 0.553841 0.574953 0.595426 0.606199 0.618044 0.632801 0.644401 0.678058 0.684831 0.697274 0.705227 0.728496 0.761981 0.782698 0.805586 0.813075 0.832202 0.854778 0.870279 0.883941 0.907377 0.922035 0.942069 0.955775 0.970874 0.982366 0.986263 1.000830 1.027973 1.053999 1.073232 1.084733 1.097564 1.105412 1.127415 1.137302 1.143391 1.157360 1.167991 1.191362 1.204355 1.231587 1.242655 1.257549 1.304018 1.342797 1.410526 1.453080 1.468239 1.511201 1.588357 1.714190 1.760739 22.316942 22.529942 22.569091 22.586418 22.609143 22.633821 22.646457 22.690549 22.696121 22.704678 22.727769 22.751291 22.817153 31.548433 41.507831 41.536587 29.117489 29.117046 22.048663 15.955338 15.954088 15.959226 15.959171 15.954688 15.953678 15.954188 15.956957 15.954570 15.956772 15.957492 15.957671 15.956920 2.501741 2.671027 1.644911 1.562755 1.531736 1.443245 1.569446 1.696885 1.627859 1.525948 1.613389 1.450034 1.622935 1.417494 1.500366 1.567658 1.169551 1.402977 1.447177 1.137736 1.252119 1.329480 1.168561 1.212337 1.265962 1.307362 1.463421 1.374229 1.485739 1.402474 1.329790 1.946453 1.690346 1.836820 1.408388 1.404537 1.310130 1.396711 1.429441 1.419127 1.407574 1.784655 1.703096 1.525443 1.691940 1.582978 1.637751 1.249453 1.129040 1.378437 1.546533 1.232239 1.292787 1.207802 1.337559 1.446667 1.179290 1.551445 1.344140 1.528525 1.435953 1.583449 1.431510 1.441155 1.379078 1.258906 1.426319 1.427978 1.489479 1.743628 1.441876 1.443471 1.494840 1.582743 1.535114 1.426683 1.241012 1.513439 1.316586 1.566343 1.272204 1.624718 1.470241 1.328040 1.712776 1.773988 1.828700 1.934013 1.977742 1.793721 1.908485 2.228783 1.696565 2.108142 2.169045 2.105777 1.779322 2.228123 2.195719 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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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13229 0.85946 0.94656 0.90130 1.04216 1.11567 1.29862 0.24552 0.38346 0.51903 1.13225 0.85955 0.93919 0.90107 1.00491 1.13506 1.32540 0.27830 0.37494 0.54261 1.15933 0.83102 0.82702 0.77920 0.91206 1.06717 1.07159 0.10231 0.26690 0.28273 1.17429 0.81398 0.71795 0.65551 0.85992 0.88048 0.89043 0.01703 0.08980 0.11241 1.17437 0.81407 0.72410 0.61602 0.78815 0.88033 0.91287 0.01444 0.09810 0.16711 1.17431 0.81416 0.72269 0.63884 0.86490 0.90897 0.87699 0.08698 0.24602 0.14296 1.17428 0.81417 0.72003 0.63741 0.86272 0.89392 0.90456 0.10896 0.18354 0.16842 1.17437 0.81381 0.74842 0.45560 0.90307 0.90582 0.78045 -0.14340 -0.25652 0.19661 1.17430 0.81422 0.72542 0.61325 0.86448 0.87065 0.92258 0.09769 0.10666 0.18174 1.17423 0.81418 0.72100 0.65427 0.87055 0.88333 0.92887 0.08787 0.15637 0.23654 1.17433 0.81426 0.73017 0.62851 0.90661 0.87521 0.84317 0.17583 0.12476 0.14707 1.17433 0.81380 0.74741 0.44466 0.89647 0.90990 0.79388 -0.13612 -0.02785 0.23306 1.17434 0.81406 0.74708 0.54449 0.90661 0.92678 0.79381 0.12864 0.15674 0.25828 1.17435 0.81383 0.76305 0.36718 0.92706 0.79168 0.84225 0.06263 0.05113 0.21100 1.17431 0.81413 0.74128 0.53954 0.92228 0.90247 0.81469 0.10576 0.09693 0.26606 1.17436 0.81397 0.76333 0.33138 0.73552 0.95693 0.86398 -0.00278 0.02924 0.21252 0.51421 0.25115 0.51857 0.25213 0.51614 0.26339 0.51414 0.26757 0.51436 0.28892 0.51542 0.26610 0.51382 0.29368 0.51220 0.28267 0.51071 0.26059 0.51071 0.24346 0.50824 0.24325 0.51451 0.30447 0.51708 0.27646 0.51683 0.24495 0.51340 0.26777 0.47237 0.14259 0.47985 0.14862 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.444074 -0.493277 -0.299317 -0.211806 -0.189563 -0.476823 -0.468024 0.421766 -0.370974 -0.527213 -0.419921 0.150461 -0.450840 -0.004167 -0.377440 0.121541 0.234634 0.229295 0.220470 0.218287 0.196712 0.218485 0.192502 0.205137 0.228701 0.245823 0.248519 0.181020 0.206468 0.238216 0.218831 0.385040 0.371532 0.00000 -3.36321814e-01 5.67173156e-01 -1.42775026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8548 1.4416 -0.3629 1.7148 -80.5692 -89.5905 -98.8902 -11.9235 -2.4536 -0.7790 9.1141 0.0928 -9.2069 -11.9235 -2.4536 -0.7790 -103.5707 14.7179 2.3387 -14.8902 25.3506 -8.6750 -6.7609 -5.4337 9.6038 -6.9948 -3353.6939 -1055.8257 -284.1314 -220.0273 9.6553 -68.2286 1.3330 19.6047 -6.4947 -713.1232 -734.2539 -226.6350 -11.8338 19.5844 1.5370 0 -709.8545414 6.802E-9 4.649E-5 6.7761157,0.0690027,-6.8451183,-8.8648122,-1.8241841,-0.5791493 C01 [X(C13H17N1O2)] -0.3363218 0.5671732 -0.142775 @ -0.000014372 0.000183056 0.000025545 0.000110069 0.000078995 0.000065214 -0.000034216 0.000058188 0.000001656 0.000062041 0.000026664 0.000005503 0.000042937 -0.000040016 0.000054706 0.000015929 0.000000601 0.000005046 -0.000043371 0.000026148 -0.000032141 -0.000001810 -0.000114488 0.000022040 -0.000027301 -0.000070558 0.000017441 -0.000005810 0.000042762 -0.000061392 0.000041110 0.000041287 -0.000012632 0.000015808 0.000032105 0.000014379 -0.000021769 0.000060521 0.000004285 -0.000051249 -0.000168461 -0.000047182 0.000101989 -0.000031879 0.000024227 -0.000189817 -0.000026276 -0.000051032 -0.000006110 -0.000016058 -0.000000984 -0.000024156 0.000017076 -0.000025773 -0.000000867 -0.000003141 0.000006596 -0.000010310 -0.000014222 -0.000019222 0.000015461 -0.000017985 0.000004713 0.000017083 0.000024154 -0.000010730 0.000019484 0.000011118 -0.000006042 0.000006790 0.000002596 0.000003958 0.000004798 -0.000009762 0.000020006 -0.000004905 -0.000004741 0.000021125 0.000005787 -0.000060199 -0.000005252 -0.000014838 -0.000000488 -0.000016443 -0.000013287 -0.000003142 -0.000001532 -0.000003092 0.000001147 0.000009321 -0.000038236 0.000028364 0.000014515 0.000059159 -0.000028497 -0.000004211 -0.000012928 -0.000024870 -0.000025710 202.1445999999999 AuxInfo=1/0/N:9,6,10,13,7,15,11,8,4,12,5,16,14,3,2,1/CRV:4.3,6.3,8.3,10.3,12.3,13.3/rA:33OONCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;s7;s3s9;s8s10;s8;s1s12;s13;s2s14s15;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s3;s11;s11;s13;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000192171 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:9,6,10,13,7,15,11,8,4,12,5,16,14,3,2,1/CRV:4.3,6.3,8.3,10.3,12.3,13.3/rA:33OONCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;s7;s3s9;s8s10;s8;s1s12;s13;s2s14s15;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s3;s11;s11;s13;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25802.inp" -scrdir="/scratch/" chk=000192171-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 000192171 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000192 0.000051 0.016906 0.002588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.199502e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.6398971012 194 452 194 59 59 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 0 202.1445999999999 AuxInfo=1/0/N:9,6,10,13,7,15,11,8,4,12,5,16,14,3,2,1/CRV:4.3,6.3,8.3,10.3,12.3,13.3/rA:33OONCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;s7;s3s9;s8s10;s8;s1s12;s13;s2s14s15;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s3;s11;s11;s13;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.685159 0.000000 6.587317 7.957807 0.000000 5.011716 5.772005 2.478881 0.000000 5.134101 6.521541 1.483696 1.553340 0.000000 5.862859 6.478688 2.891875 1.560636 2.568752 0.000000 4.337459 6.202713 2.571683 2.552892 1.554761 3.214447 0.000000 3.726611 4.243039 3.845912 1.529249 2.555881 2.548079 2.917900 0.000000 7.217572 7.996085 2.463007 2.563399 2.979085 1.545082 3.830777 3.918285 0.000000 2.836250 4.897164 3.895851 3.046780 2.542709 3.977262 1.543175 2.586343 4.980357 0.000000 7.240631 8.494585 1.479801 2.967378 2.514645 2.531732 3.202172 4.376460 1.542356 4.633285 0.000000 2.433322 3.702238 4.353420 2.578567 2.897796 3.553656 2.549454 1.425341 4.871101 1.522013 4.992269 0.000000 4.205571 3.767163 5.003651 2.539196 3.852729 3.209440 4.329050 1.417489 4.620131 3.872389 5.413566 2.455854 0.000000 1.405574 2.377464 5.764760 3.859261 4.302351 4.724175 3.844086 2.441098 6.146665 2.526780 6.375603 1.413799 2.800077 0.000000 3.725915 2.512520 6.281831 3.854477 5.010424 4.488763 5.210144 2.470688 5.962807 4.381323 6.720919 2.860484 1.412540 2.448988 0.000000 2.436414 1.419992 6.589040 4.357227 5.177981 5.104183 5.001491 2.828892 6.606736 3.842091 7.119428 2.464378 2.423401 1.415063 1.405854 0.000000 5.754196 6.230217 2.719816 1.109356 2.153990 2.158913 3.480207 2.159362 2.783599 3.938886 3.330798 3.370569 2.720886 4.533007 4.095148 4.823466 0.000000 5.099187 6.499948 2.088862 2.166101 1.110367 3.501030 2.158159 2.842369 3.910644 2.685032 3.420827 3.048915 4.050633 4.337523 5.106875 5.212180 2.391260 0.000000 6.171531 6.320964 3.889705 2.188843 3.518774 1.106782 4.190540 2.775011 2.194878 4.712463 3.499914 3.965655 2.912424 4.918920 4.138061 4.989854 2.474765 4.320503 0.000000 5.479193 6.297345 3.335549 2.197140 2.879752 1.108487 2.950338 2.770741 2.186715 3.672409 2.826188 3.399025 3.551388 4.492319 4.624369 5.004777 3.082568 3.907348 1.771287 0.000000 4.943549 7.062830 2.773940 3.511046 2.189789 4.143521 1.107930 3.974347 4.470105 2.181011 3.487821 3.488682 5.391639 4.686243 6.243009 5.937049 4.316598 2.535638 5.180259 3.878162 0.000000 4.654484 6.400145 2.904975 2.785151 2.199713 2.877576 1.106342 3.184290 3.494704 2.184460 2.991695 2.931623 4.494686 4.140769 5.373543 5.214357 3.829074 3.085920 3.846694 2.284214 1.779800 0.000000 7.901296 8.604549 3.424959 3.527478 3.986012 2.192696 4.610593 4.732464 1.107194 5.768722 2.183504 5.649855 5.317604 6.852826 6.593041 7.257963 3.800213 4.972546 2.552467 2.503215 5.217521 4.053826 0.000000 7.786419 8.370834 2.727167 2.836948 3.365164 2.183296 4.528458 4.245871 1.107420 5.602591 2.167158 5.370059 4.764425 6.627864 6.161261 6.961953 2.601955 4.074353 2.514416 3.099267 5.147955 4.393603 1.791091 0.000000 2.993277 5.156357 4.209686 3.623609 2.899956 4.796412 2.181073 3.186939 5.690220 1.110202 5.210244 2.149890 4.397268 2.908304 4.827698 4.211980 4.310742 2.604555 5.536186 4.649130 2.429722 3.085109 6.573992 6.183189 0.000000 2.536951 4.909536 4.749429 3.975734 3.508851 4.657077 2.199690 3.398610 5.683369 1.105409 5.305761 2.158270 4.563472 2.693332 4.851839 4.075773 4.944566 3.747392 5.361267 4.116053 2.599933 2.468411 6.340204 6.426937 1.761703 0.000000 6.977455 8.585986 1.028039 3.390648 2.094625 3.882851 2.840479 4.632351 3.378927 4.188581 2.101295 4.922506 5.863925 6.314368 7.082443 7.262292 3.621411 2.378374 4.905957 4.204356 2.626965 3.300028 4.241853 3.624820 4.320482 4.976321 0.000000 7.029923 8.473673 2.183803 3.418816 2.865386 2.827531 2.972228 4.606451 2.175281 4.441976 1.119037 4.977379 5.729153 6.309229 6.926638 7.162079 4.055505 3.870685 3.837616 2.666777 3.164701 2.458943 2.467059 3.083003 5.134610 4.902698 2.575621 0.000000 8.311919 9.577923 2.105620 3.954126 3.437687 3.495138 4.173679 5.418239 2.186104 5.647018 1.106116 6.065588 6.403729 7.458895 7.745222 8.193567 4.123937 4.189843 4.348345 3.847106 4.270915 4.001274 2.545659 2.471444 6.138832 6.315744 2.378571 1.789928 0.000000 5.301569 4.671274 5.104656 2.719427 4.200300 3.144059 4.954351 2.173762 4.380952 4.755826 5.397132 3.445493 1.096090 3.896109 2.169693 3.415666 2.548304 4.435412 2.575298 3.736059 6.007725 5.067539 5.026818 4.318925 5.274324 5.514247 6.037518 5.862667 6.287773 0.000000 4.615072 2.800194 7.185500 4.724876 5.985475 5.231466 6.276905 3.463696 6.664449 5.478266 7.566736 3.957556 2.185952 3.447255 1.097098 2.181230 4.811173 6.067713 4.690070 5.432137 7.320331 6.403443 7.227182 6.765131 5.899266 5.927986 8.025214 7.823941 8.555393 2.506484 0.000000 0.993930 2.121557 7.513439 5.791261 6.048947 6.601981 5.311955 4.400120 8.018480 3.821352 8.143260 3.246814 4.608658 1.959198 3.831768 2.430492 6.473371 5.991863 6.787896 6.224985 5.937044 5.583892 8.671056 8.559662 3.942360 3.498513 7.937461 7.943270 9.225076 5.685761 4.543151 0.000000 3.669859 0.986345 8.569111 6.266545 7.171297 6.900789 6.986387 4.757837 8.423992 5.755802 9.061239 4.455521 4.004107 3.232620 2.611413 2.006147 6.615187 7.155830 6.593802 6.792914 7.895983 7.151692 8.995644 8.724608 6.032565 5.830624 9.257190 9.099801 10.130434 4.744572 2.486989 3.082096 0.000000 C13H17NO2 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 0 202.1445999999999 AuxInfo=1/0/N:9,6,10,13,7,15,11,8,4,12,5,16,14,3,2,1/CRV:4.3,6.3,8.3,10.3,12.3,13.3/rA:33OONCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;s7;s3s9;s8s10;s8;s1s12;s13;s2s14s15;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s3;s11;s11;s13;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2128888 0.3223727 0.2708205 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= 8515 NPrTT= 43165 LenC2= 7888 LenP2D= 26604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.28D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.559237031800 -709.621913982918 -0.062676951118 -709.824355728625 -0.202441745707 -709.838752121534 -0.014396392909 -709.853302570208 -0.014550448674 -709.854487340055 -0.001184769847 -709.854540400980 -0.000053060925 -709.854549563326 -0.000009162346 -709.854543739884 0.000005823442 -709.854543091524 0.000000648359 -709.854544282285 -0.000001190761 -709.854544322725 -0.000000040440 -709.854544342584 -0.000000019859 -709.854544343364 -0.000000000779 -709.854544343428 -0.000000000064 -709.854544343421 0.000000000007 -709.854544343434 -0.000000000013 -709.854544343 17 7.062951307063e+02 -3.900259369079e+03 1.361469796928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615102. 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= 18915 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= 7.97D-15 1.00D-09 XBig12= 2.93D+02 8.32D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 7.57D+01 1.73D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 2.39D-01 6.31D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 1.14D-04 7.26D-04. 58 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 1.16D-08 8.51D-06. 5 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 9.28D-13 1.42D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 7.25D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 461 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.348 2.683 152.833 -2.341 3.973 95.027 321.584 -6.473 296.385 -14.958 18.352 166.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2074.699S 2017-10-19T09:30:41.000+02:00 -18.80239 -18.78042 -13.96831 -9.96169 -9.95392 -9.91642 -9.90946 -9.90634 -9.90449 -9.90101 -9.89525 -9.89452 -9.88869 -9.88478 -9.88297 -9.88277 -0.98126 -0.95206 -0.81875 -0.77646 -0.72289 -0.70569 -0.67977 -0.65746 -0.64570 -0.58168 -0.56403 -0.55861 -0.53787 -0.52747 -0.48327 -0.48164 -0.45413 -0.44409 -0.42866 -0.40570 -0.39660 -0.39580 -0.38105 -0.36770 -0.36442 -0.35986 -0.35156 -0.34256 -0.33781 -0.32852 -0.31541 -0.31285 -0.30613 -0.29729 -0.29095 -0.27954 -0.27574 -0.26985 -0.25778 -0.25540 -0.19907 -0.17753 -0.15654 -0.02440 -0.01562 0.01470 0.07112 0.07357 0.09143 0.09939 0.10592 0.10762 0.11147 0.11685 0.12995 0.14562 0.14826 0.15152 0.15843 0.16397 0.17061 0.17607 0.18005 0.18317 0.18890 0.19446 0.19961 0.20209 0.21701 0.22075 0.22440 0.23126 0.24765 0.25236 0.25610 0.26351 0.27169 0.28233 0.28830 0.28919 0.30920 0.31967 0.32188 0.32728 0.34287 0.34725 0.35863 0.36445 0.37584 0.38436 0.38820 0.39741 0.39909 0.41045 0.41346 0.42275 0.42509 0.42791 0.43122 0.45666 0.45902 0.46234 0.48191 0.49209 0.50415 0.51424 0.51957 0.53632 0.53889 0.55384 0.57495 0.59542 0.60620 0.61804 0.63280 0.64440 0.67805 0.68483 0.69727 0.70523 0.72849 0.76198 0.78270 0.80559 0.81307 0.83220 0.85478 0.87028 0.88393 0.90738 0.92204 0.94207 0.95578 0.97088 0.98237 0.98626 1.00083 1.02797 1.05400 1.07323 1.08474 1.09756 1.10541 1.12742 1.13730 1.14339 1.15736 1.16799 1.19136 1.20436 1.23159 1.24266 1.25755 1.30402 1.34280 1.41053 1.45308 1.46824 1.51120 1.58835 1.71419 1.76074 22.31694 22.52994 22.56909 22.58642 22.60914 22.63382 22.64646 22.69055 22.69612 22.70468 22.72777 22.75129 22.81715 31.54843 41.50783 41.53659 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.444073 -0.493274 -0.299325 -0.211811 -0.189681 -0.476772 -0.467936 0.421768 -0.370983 -0.527232 -0.419902 0.150485 -0.450848 -0.004170 -0.377448 0.121554 0.234628 0.229319 0.220459 0.218275 0.196705 0.218473 0.192501 0.205139 0.228703 0.245819 0.248523 0.181018 0.206467 0.238217 0.218830 0.385041 0.371531 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.059032 -0.121743 -0.050802 0.022816 0.039639 -0.038037 -0.052759 0.421768 0.026657 -0.052710 -0.032417 0.150485 -0.212631 -0.004170 -0.158618 0.121554 0.00000 -3.29859704e-01 -5.69873968e-01 1.46943875e-01 1.99347987e+02 2.68294774e+00 1.52832855e+02 -2.34062720e+00 3.97284664e+00 9.50267895e+01 -19.1717 -7.2342 -0.0011 -0.0001 0.0006 5.8923 63.2773 74.8196 145.3095 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 63.2745 74.7892 145.3001 151.4231 191.2100 211.1967 233.6522 244.8346 276.6537 285.1755 290.7027 316.5833 378.1693 393.4502 412.1471 460.7770 481.6592 491.9987 493.5752 509.9587 561.9742 577.4764 587.5728 617.1844 659.7443 675.9050 723.7084 768.1706 785.5577 799.9875 838.5696 861.9509 879.4388 892.1986 904.8643 911.3810 955.2120 988.1913 1007.7880 1031.4882 1047.2067 1075.3166 1100.7247 1114.4081 1127.6276 1148.6952 1151.8525 1166.4860 1178.9042 1201.7587 1211.2400 1221.2682 1225.7698 1252.2863 1257.8674 1266.9615 1285.1588 1305.6105 1309.5873 1325.5764 1334.8617 1340.7386 1343.7992 1352.5841 1381.3361 1402.8119 1449.5520 1454.2963 1456.3595 1464.1119 1478.4417 1482.0973 1483.7453 1488.3704 1598.0492 1630.2801 2860.2976 2962.6950 2963.4940 2976.9947 2980.6755 2984.7269 2986.0941 3024.4656 3031.6617 3034.6137 3046.3630 3052.1549 3115.7806 3139.7523 3447.5712 3519.2862 3626.1079 4.6423 3.5988 3.4557 3.8889 2.9599 2.5225 1.1608 3.1825 4.4580 3.7938 5.1482 2.1230 3.2882 3.2145 3.0736 4.0760 2.4163 1.4084 2.1143 3.5069 3.4797 3.0357 2.9148 4.1155 2.7510 2.6426 3.8776 2.3849 1.7745 3.0483 1.7767 2.2230 2.9194 2.0429 1.4151 2.2886 2.2998 2.4296 1.8590 1.8875 2.3955 1.7853 1.8914 2.4000 1.4334 1.6554 1.7898 1.7999 1.4187 1.2950 1.7773 1.5037 2.0845 1.5055 1.2428 2.0335 1.6570 1.3208 1.2445 1.4111 1.6222 1.4164 1.4898 1.4728 1.5043 5.3524 1.1684 1.2088 1.2566 1.1029 1.4769 2.0137 2.3241 1.0932 7.8127 7.1232 1.0710 1.0823 1.0674 1.0723 1.0704 1.0630 1.0622 1.0885 1.0947 1.0979 1.1013 1.1029 1.0868 1.0966 1.0748 1.0647 1.0666 0.0110 0.0119 0.0430 0.0525 0.0638 0.0663 0.0373 0.1124 0.2010 0.1818 0.2563 0.1254 0.2771 0.2932 0.3076 0.5099 0.3303 0.2009 0.3035 0.5373 0.6475 0.5964 0.5929 0.9236 0.7055 0.7113 1.1966 0.8292 0.6452 1.1494 0.7361 0.9731 1.3303 0.9581 0.6827 1.1200 1.2363 1.3979 1.1124 1.1832 1.5478 1.2163 1.3502 1.7561 1.0738 1.2869 1.3991 1.4430 1.1617 1.1019 1.5363 1.3214 1.8453 1.3911 1.1586 1.9232 1.6125 1.3265 1.2575 1.4609 1.7031 1.5001 1.5851 1.5875 1.6911 6.2058 1.4465 1.5062 1.5703 1.3930 1.9020 2.6062 3.0145 1.4268 11.7552 11.1545 5.1627 5.5970 5.5231 5.5992 5.6030 5.5796 5.5806 5.8666 5.9278 5.9568 6.0219 6.0532 6.2164 6.3691 7.5265 7.7692 8.2628 0.2536 1.9395 2.3600 1.4882 0.5214 14.8138 164.1168 6.9921 1.5004 0.1355 5.2042 1.9438 8.0438 5.3560 3.6008 13.6372 23.1206 74.5572 43.4848 0.3156 77.7611 34.9180 9.2389 1.4231 41.2806 8.8775 0.6049 16.1050 35.3423 1.1698 6.5507 0.7214 42.5248 23.7594 3.2085 52.6737 5.0232 17.3563 10.7718 21.3313 50.6619 4.5767 2.0309 17.6249 46.9106 27.4642 37.0059 8.3498 13.1148 3.3014 22.6691 8.7033 9.5654 160.1504 37.6817 117.9855 13.8456 1.3577 6.1626 0.8623 0.8521 1.2260 4.9993 5.4008 0.7362 7.5237 8.5292 1.2289 3.2764 11.7010 25.0865 16.1309 75.3199 6.6973 10.4252 12.8647 99.9994 19.1522 22.3806 24.1867 42.2160 44.7098 34.1765 72.6069 43.9454 21.0572 19.6440 85.8571 14.8471 17.4356 2.5759 77.7386 53.6752 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.03 0.14 0.05 -0.05 0.23 0.06 -0.03 0.09 0.01 0.02 -0.10 0.05 0.00 -0.05 -0.11 0.01 -0.03 0.00 0.03 -0.11 0.00 0.03 -0.16 -0.10 0.00 0.14 0.00 0.02 -0.16 -0.07 0.00 0.17 0.01 0.02 -0.11 0.00 0.03 -0.18 0.02 -0.01 0.02 0.02 0.01 -0.08 0.03 -0.02 0.05 0.06 0.00 -0.07 0.15 0.00 -0.09 -0.13 0.02 -0.07 -0.21 0.02 -0.06 0.00 0.03 -0.13 -0.03 0.07 -0.10 -0.20 0.02 0.20 -0.01 -0.01 0.18 0.03 -0.04 -0.21 -0.02 0.07 -0.21 0.10 -0.04 0.11 -0.16 0.01 0.14 -0.05 -0.01 0.28 0.00 0.04 -0.24 0.02 0.01 -0.07 0.04 -0.05 0.24 0.06 -0.06 0.26 0.04 -0.03 0.17 -0.01 0.03 -0.10 -0.02 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