Gaussian 09 GINC-KIMIK2026 CBGUSER 000030236 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:8,9,15,7,14,11,5,13,4,6,12,10,16,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34OOO1CCC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s6;s10;s12;s11s13;s13;s2s3s12;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6646.inp" -scrdir="/scratch/" chk=000030236.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 15 10 33 16 34 16 5 6 7 17 8 9 18 10 11 19 20 21 22 23 24 25 26 27 12 14 28 13 16 14 15 29 30 31 32 1.3646 0.9703 1.3595 0.981 1.2326 1.5585 1.5236 1.5362 1.0975 1.536 1.5338 1.0975 1.3797 1.3804 1.0954 1.0947 1.0964 1.0952 1.0942 1.0956 1.0953 1.0955 1.0943 1.395 1.395 1.0853 1.395 1.459 1.3949 1.4942 1.0868 1.0949 1.095 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 5 5 5 6 6 7 4 4 4 8 8 9 4 4 10 4 4 4 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 1 1 6 6 6 14 10 10 13 12 12 14 11 11 13 13 13 13 30 30 31 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 33 34 6 7 17 7 17 17 8 9 18 9 18 18 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 12 12 14 28 28 13 16 16 14 15 15 13 29 29 30 31 32 31 32 32 3 12 12 110.8774 111.8564 112.6448 112.6327 106.7162 109.1741 109.5888 105.8018 111.4568 112.2136 109.7963 108.561 107.0649 107.5397 119.7403 118.079 122.1808 111.9844 111.1807 111.087 107.769 107.8069 106.783 111.2733 111.4562 110.7919 108.4543 107.9075 106.7765 111.129 110.8231 111.6018 107.9252 108.1367 107.0485 120.8583 120.2259 118.9158 118.9066 122.2331 118.8602 119.9992 119.8359 120.1649 120.0034 121.2185 118.7781 119.9942 119.0247 120.981 110.5257 110.5469 111.8387 109.3647 107.2703 107.169 122.466 112.2924 125.2416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 6 6 6 7 7 7 17 17 17 5 5 7 7 17 17 5 5 5 6 6 6 17 17 17 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 4 4 11 11 4 4 10 10 1 1 6 6 6 6 28 28 10 10 16 16 10 10 13 13 12 12 15 15 12 12 12 14 14 14 1 1 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 10 10 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 6 12 3 12 8 9 18 8 9 18 8 9 18 10 11 10 11 10 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 12 1 12 14 28 14 28 13 16 13 16 13 29 13 29 14 15 14 15 2 3 2 3 11 29 11 29 30 31 32 30 31 32 179.9869 0.0191 0.017 -179.9295 -178.9709 59.0275 -60.5082 -54.9497 -176.9513 63.5131 60.7251 -61.2765 179.1878 -118.666 61.3269 115.4235 -64.5836 -0.0289 179.9641 -53.3313 67.2917 -173.9373 72.5862 -166.7908 -48.0198 -169.554 -48.931 69.8399 -55.1425 66.0566 -175.1946 68.9463 -169.8546 -51.1058 -175.2292 -54.03 64.7187 57.9289 177.9284 -62.865 -65.708 54.2915 173.4981 178.7751 -61.2253 57.9812 0.0181 179.9862 -179.9746 -0.0064 179.9993 0.1581 -0.008 -179.8491 179.9831 -0.0248 0.0147 -179.9932 0.0141 -179.9441 179.8607 -0.0975 -0.0086 179.9716 179.9992 -0.0206 -90.047 90.0083 89.9452 -89.9995 -0.0059 179.9515 -179.9866 -0.0292 -61.6932 59.5346 178.8639 118.2872 -120.485 -1.1557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 8104 LenP2D= 26842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.44D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00253 0.00283 0.00300 0.00416 0.00466 0.00720 0.01560 0.01692 0.01745 0.02138 0.02152 0.02180 0.02228 0.02249 0.02321 0.02364 0.03488 0.03709 0.04731 0.04786 0.05157 0.05304 0.05354 0.05433 0.05475 0.05512 0.05554 0.05609 0.05873 0.07037 0.07221 0.08074 0.15082 0.15934 0.15965 0.15994 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16012 0.16024 0.16033 0.16126 0.16285 0.16715 0.16986 0.17061 0.17692 0.20287 0.22408 0.22544 0.24037 0.24998 0.25138 0.25199 0.25253 0.27174 0.28847 0.29063 0.29566 0.30079 0.32553 0.32990 0.33880 0.33950 0.33972 0.34092 0.34170 0.34175 0.34197 0.34199 0.34212 0.34271 0.34313 0.34382 0.34470 0.34680 0.35169 0.35210 0.36168 0.39947 0.43215 0.44147 0.46477 0.47726 0.48561 0.49951 0.51176 0.52420 0.56282 0.86216 0.96857 RFO step: Lambda=-4.03940486D-07. 1 2 0.00072604 0.00000046 0.00000037 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.60840 1.94311 2.62571 1.88327 2.42881 2.96421 2.89067 2.93461 2.09001 2.92528 2.92608 2.10198 2.69275 2.65843 2.09204 2.08559 2.08770 2.09269 2.08667 2.09003 2.09126 2.08985 2.08711 2.74459 2.67559 2.07209 2.72479 2.76822 2.66153 2.86951 2.06964 2.08570 2.08579 2.08455 1.89037 1.87750 1.94199 1.96752 1.87023 1.92053 1.87366 1.88593 1.95203 1.93827 1.88103 1.91777 1.88406 1.88841 2.11260 2.12571 2.04485 1.94731 1.93952 1.92961 1.88243 1.88154 1.88087 1.93105 1.96136 1.92599 1.88595 1.87877 1.87787 1.92830 1.93377 1.94943 1.88436 1.88052 1.88518 2.03941 2.12367 2.12011 2.13391 2.07536 2.07391 2.08766 2.02391 2.17161 2.05395 2.16520 2.06403 2.12589 2.08408 2.07321 1.95258 1.95223 1.91580 1.84923 1.89580 1.89584 2.05653 2.05996 2.16670 3.14072 -0.00021 -0.00013 -3.14152 -3.11643 1.01734 -1.04823 -0.94917 -3.09859 1.11903 1.12346 -1.02596 -3.09153 -2.01743 1.13160 2.07214 -1.06202 0.02378 -3.11038 -0.98100 1.12062 -3.07476 1.19802 -2.98355 -0.89573 -3.04444 -0.94282 1.14499 -0.98797 1.12183 -3.06538 1.17301 -3.00037 -0.90439 -3.05437 -0.94456 1.15141 1.07620 -3.11939 -1.01679 -1.09278 0.99481 3.09741 3.13730 -1.05829 1.04431 0.00868 -3.13358 -3.14002 0.00091 3.13615 -0.00357 0.00171 -3.13801 3.13776 -0.00173 -0.00314 3.14056 -0.00215 3.14068 3.13757 -0.00278 0.00268 -3.13965 -3.14120 -0.00035 -3.14146 0.00035 0.00234 -3.13903 -0.00015 3.14022 -3.14104 -0.00067 -1.03471 1.03689 -3.14060 2.10613 -2.10545 0.00025 0.00003 -0.00017 0.00012 0.00003 -0.00009 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00013 0.00003 0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00003 0.00016 -0.00018 0.00000 -0.00011 0.00011 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00006 -0.00022 0.00016 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00005 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00005 -0.00001 -0.00010 -0.00003 0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00002 -0.00020 0.00007 0.00003 -0.00001 -0.00003 -0.00003 0.00011 -0.00007 0.00002 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00005 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00010 0.00000 -0.00010 -0.00002 0.00006 -0.00003 0.00009 0.00019 -0.00027 0.00003 -0.00022 0.00019 -0.00005 0.00001 0.00005 -0.00007 0.00009 0.00009 0.00000 -0.00014 0.00003 0.00014 -0.00016 0.00003 -0.00019 0.00012 0.00015 0.00002 -0.00011 -0.00010 -0.00010 -0.00014 -0.00013 -0.00013 -0.00024 -0.00023 -0.00023 0.00010 0.00008 0.00011 0.00010 0.00014 0.00013 -0.00002 0.00003 0.00002 -0.00001 0.00004 0.00002 0.00006 0.00011 0.00010 0.00004 0.00008 0.00004 0.00002 0.00006 0.00002 -0.00001 0.00003 -0.00001 -0.00009 -0.00011 -0.00013 -0.00010 -0.00011 -0.00014 -0.00006 -0.00007 -0.00010 0.00028 -0.00002 0.00029 -0.00001 0.00012 0.00007 0.00011 0.00006 -0.00051 -0.00032 -0.00019 0.00000 0.00001 -0.00021 0.00005 -0.00017 0.00030 0.00039 0.00009 0.00017 0.00122 0.00108 0.00142 0.00129 -0.00021 0.00001 -0.00030 -0.00007 -0.00078 -0.00077 -0.00061 -0.00069 -0.00068 -0.00052 0.00029 -0.00032 0.00035 0.00010 -0.00017 -0.00002 -0.00008 -0.00007 0.00003 -0.00001 -0.00002 0.00002 -0.00006 0.00008 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00014 -0.00016 0.00006 -0.00002 0.00026 0.00004 0.00005 0.00001 -0.00011 0.00011 0.00000 0.00041 -0.00010 -0.00007 0.00007 0.00008 0.00001 -0.00023 0.00013 0.00001 -0.00002 -0.00009 0.00002 0.00006 0.00001 0.00013 0.00016 -0.00029 -0.00001 -0.00009 0.00005 -0.00003 0.00000 0.00008 -0.00003 -0.00002 0.00001 -0.00004 -0.00001 0.00010 -0.00009 0.00003 -0.00006 0.00004 0.00000 0.00010 -0.00010 -0.00015 0.00025 0.00014 -0.00023 0.00009 -0.00003 -0.00002 0.00006 -0.00010 0.00006 0.00004 0.00004 0.00006 -0.00010 0.00003 -0.00026 -0.00007 0.00006 0.00035 -0.00009 -0.00003 -0.00045 0.00049 -0.00025 -0.00030 0.00001 -0.00030 -0.00027 -0.00030 -0.00025 -0.00026 -0.00029 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-0.00026 0.00066 0.00059 0.00041 0.00090 0.00083 0.00065 2.60867 1.94278 2.62603 1.88335 2.42862 2.96421 2.89064 2.93456 2.09003 2.92528 2.92607 2.10199 2.69273 2.65854 2.09204 2.08560 2.08770 2.09271 2.08666 2.09004 2.09128 2.08985 2.08710 2.74440 2.67548 2.07213 2.72468 2.76844 2.66159 2.86955 2.06965 2.08565 2.08588 2.08454 1.89058 1.87747 1.94194 1.96759 1.87029 1.92051 1.87354 1.88600 1.95206 1.93823 1.88098 1.91779 1.88409 1.88842 2.11273 2.12582 2.04462 1.94728 1.93948 1.92963 1.88243 1.88154 1.88093 1.93102 1.96135 1.92600 1.88592 1.87877 1.87793 1.92824 1.93378 1.94939 1.88438 1.88052 1.88525 2.03941 2.12352 2.12026 2.13403 2.07518 2.07397 2.08772 2.02408 2.17139 2.05387 2.16505 2.06426 2.12588 2.08415 2.07316 1.95254 1.95205 1.91581 1.84930 1.89601 1.89578 2.05663 2.05935 2.16721 3.14027 -0.00040 0.00003 3.14139 -3.11681 1.01694 -1.04858 -0.94957 -3.09900 1.11866 1.12321 -1.02622 -3.09174 -2.01804 1.13103 2.07149 -1.06262 0.02313 -3.11098 -0.98078 1.12078 -3.07453 1.19821 -2.98341 -0.89554 -3.04438 -0.94281 1.14506 -0.98778 1.12197 -3.06516 1.17319 -3.00025 -0.90420 -3.05416 -0.94441 1.15164 1.07640 -3.11920 -1.01652 -1.09261 0.99498 3.09766 3.13743 -1.05817 1.04451 0.00884 -3.13368 -3.13990 0.00076 3.13618 -0.00368 0.00179 -3.13807 3.13765 -0.00135 -0.00298 3.14121 -0.00217 3.14072 3.13769 -0.00260 0.00258 -3.13951 3.14135 -0.00074 -3.13994 0.00141 0.00439 -3.13745 -0.00011 3.14018 -3.14124 -0.00094 -1.03406 1.03748 -3.14019 2.10703 -2.10462 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000039 0.003137 0.000726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.201964e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 15 10 33 16 34 16 5 6 7 17 8 9 18 10 11 19 20 21 22 23 24 25 26 27 12 14 28 13 16 14 15 29 30 31 32 1.3803 1.0282 1.3895 0.9966 1.2853 1.5686 1.5297 1.5529 1.106 1.548 1.5484 1.1123 1.4249 1.4068 1.1071 1.1036 1.1048 1.1074 1.1042 1.106 1.1066 1.1059 1.1044 1.4524 1.4159 1.0965 1.4419 1.4649 1.4084 1.5185 1.0952 1.1037 1.1038 1.1031 -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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 10 16 5 5 5 6 6 7 4 4 4 8 8 9 4 4 10 4 4 4 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 1 1 6 6 6 14 10 10 13 12 12 14 11 11 13 13 13 13 30 30 31 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 33 34 6 7 17 7 17 17 8 9 18 9 18 18 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 12 12 14 28 28 13 16 16 14 15 15 13 29 29 30 31 32 31 32 32 3 12 12 108.3101 107.5727 111.2676 112.7308 107.1562 110.0385 107.3528 108.0561 111.843 111.0545 107.775 109.8803 107.9486 108.198 121.0433 121.7944 117.161 111.5729 111.1264 110.5586 107.8553 107.804 107.7662 110.6409 112.3778 110.3514 108.0567 107.6458 107.5939 110.4835 110.7967 111.694 107.9659 107.7461 108.013 116.8497 121.6772 121.4731 122.2641 118.9093 118.8265 119.6143 115.9616 124.424 117.6826 124.0571 118.2604 121.8046 119.4092 118.7861 111.8748 111.8544 109.7671 105.9532 108.6212 108.6236 117.8303 118.0272 124.1425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002 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 33 33 34 34 6 6 6 7 7 7 17 17 17 5 5 7 7 17 17 5 5 5 6 6 6 17 17 17 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 4 4 11 11 4 4 10 10 1 1 6 6 6 6 28 28 10 10 16 16 10 10 13 13 12 12 15 15 12 12 12 14 14 1 1 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 6 12 3 12 8 9 18 8 9 18 8 9 18 10 11 10 11 10 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 12 1 12 14 28 14 28 13 16 13 16 13 29 13 29 14 15 14 15 2 3 2 3 11 29 11 29 30 31 32 30 31 179.9499 -0.0121 -0.0074 180.0043 -178.5581 58.2892 -60.059 -54.3832 -177.5359 64.116 64.3695 -58.7832 -177.1314 -115.5902 64.8356 118.7251 -60.849 1.3624 -178.2117 -56.2072 64.2066 -176.1706 68.6415 -170.9447 -51.3218 -174.4337 -54.0199 65.603 -56.6065 64.2763 -175.6332 67.2087 -171.9084 -51.818 -175.0024 -54.1196 65.9709 61.6619 -178.728 -58.2577 -62.6118 56.9982 177.4686 179.7542 -60.6357 59.8346 0.4971 -179.5409 -179.9097 0.0523 179.6881 -0.2046 0.0982 -179.7946 179.7804 -0.0992 -0.1797 179.9406 -0.1231 179.9476 179.7697 -0.1595 0.1536 -179.8889 180.0224 -0.0201 -179.9927 0.0198 0.1342 -179.8533 -0.0084 179.9213 -179.9684 -0.0387 -59.2848 59.4095 -179.9429 120.6724 -120.6333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:8,9,15,7,14,11,5,13,4,6,12,10,16,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34OOO1CCC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s6;s10;s12;s11s13;s13;s2s3s12;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.356180 0.000000 3.391776 2.272982 0.000000 2.839403 5.577904 5.697621 0.000000 3.953397 6.798342 6.496334 1.558451 0.000000 2.386801 4.402740 4.520389 1.523560 2.564834 0.000000 3.866335 6.197841 6.782908 1.536188 2.575117 2.493696 0.000000 4.949568 8.026779 7.803906 2.557241 1.536029 3.920190 3.012988 0.000000 3.894986 6.752453 5.947538 2.566890 1.533849 3.060025 3.936765 2.492388 0.000000 1.364586 3.189221 3.268343 2.511997 3.611321 1.379651 3.520004 4.893916 3.686246 0.000000 3.660197 4.927805 5.061149 2.491270 3.092295 1.380366 3.040140 4.508805 3.661840 2.416073 0.000000 2.392632 2.341285 2.392337 3.790463 4.769128 2.389694 4.672387 6.159273 4.696715 1.394996 2.789836 0.000000 3.663828 3.192646 3.272868 4.283014 5.084934 2.759558 4.997653 6.566517 5.119156 2.416171 2.416046 1.394969 0.000000 4.154557 4.426497 4.545105 3.776797 4.389325 2.390180 4.322337 5.858021 4.677782 2.789978 1.394978 2.416149 1.394912 0.000000 4.910389 3.428638 3.464041 5.776801 6.527099 4.253511 6.437648 8.028103 6.455833 3.794578 3.774166 2.517757 1.494170 2.486986 0.000000 2.809151 1.359477 1.232585 4.981345 5.984571 3.726894 5.881506 7.301390 5.723596 2.469787 4.248822 1.458989 2.473857 3.752614 2.902575 0.000000 2.337269 5.455704 5.553008 1.097533 2.148792 2.155702 2.117237 2.759190 2.776491 2.581139 3.395442 3.973385 4.773225 4.544774 6.246599 4.917936 0.000000 4.689092 7.190328 6.912775 2.189001 1.097470 2.819182 2.850904 2.133824 2.138164 4.058746 2.820904 5.022420 5.034135 4.087737 6.403410 6.359109 3.063590 0.000000 4.702803 6.756118 7.326921 2.195387 2.799611 2.865984 1.095420 3.276444 4.254043 4.095780 2.897948 5.074189 5.103290 4.167648 6.476071 6.403408 3.049184 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AuxInfo=1/0/N:8,9,15,7,14,11,5,13,4,6,12,10,16,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34OOO1CCC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s6;s10;s12;s11s13;s13;s2s3s12;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.211458 0.000000 2.514416 2.291282 0.000000 2.838316 6.303886 5.205951 0.000000 3.904930 7.216636 6.196971 1.568594 0.000000 2.390059 4.952733 4.257292 1.529678 2.557553 0.000000 3.933932 7.202144 6.211458 1.552929 2.598954 2.525753 0.000000 4.937417 8.616414 7.371791 2.581403 1.547993 3.934280 3.041692 0.000000 3.762243 6.816300 5.761558 2.569672 1.548413 3.022515 3.962392 2.534570 0.000000 1.380308 3.740971 2.832404 2.572636 3.632830 1.424942 3.626574 4.950291 3.630200 0.000000 3.661298 5.150105 5.064260 2.566425 3.185079 1.406783 3.116954 4.613238 3.720556 2.416538 0.000000 2.473892 2.447304 2.431293 3.915606 4.858349 2.510154 4.837463 6.277512 4.703466 1.452376 2.825441 0.000000 3.774501 2.933132 3.752968 4.438763 5.218797 2.909117 5.174342 6.721263 5.191470 2.501636 2.467839 1.441898 0.000000 4.193837 4.336309 4.870247 3.879327 4.496806 2.471891 4.433019 5.978247 4.745557 2.813962 1.415861 2.439187 1.408422 0.000000 5.086601 2.745353 4.405994 5.954750 6.678545 4.425526 6.631193 8.198912 6.555010 3.926042 3.835740 2.614795 1.518478 2.512896 0.000000 2.822092 1.389464 1.285269 5.042579 6.007281 3.803276 6.001803 7.345016 5.651857 2.473460 4.286269 1.464876 2.571584 3.818561 3.120782 0.000000 2.290222 6.263224 4.799381 1.105987 2.169602 2.138293 2.167827 2.823558 2.762237 2.599760 3.439641 4.050538 4.887529 4.609978 6.392772 4.912130 0.000000 4.628683 7.457981 6.756055 2.182439 1.112321 2.777268 2.853071 2.166742 2.170395 4.047698 2.875022 5.073541 5.121128 4.156034 6.500164 6.366077 3.076882 0.000000 4.744120 7.589451 6.888859 2.213910 2.842703 2.866754 1.107058 3.339351 4.294596 4.163019 2.939606 5.194774 5.228724 4.236754 6.607816 6.496885 3.102136 2.651805 0.000000 4.544464 8.134026 6.939620 2.205694 2.897259 3.488823 1.103647 2.742906 4.300628 4.497919 4.175475 5.800476 6.238357 5.519323 7.710276 6.877558 2.480673 3.297056 1.786857 0.000000 3.798585 6.825578 5.862574 2.199325 3.554812 2.711746 1.104766 4.078383 4.764324 3.519595 3.315155 4.607761 4.997290 4.425066 6.388336 5.667893 2.548005 3.831015 1.787178 1.783991 0.000000 4.693931 8.656439 7.156461 2.809503 2.197999 4.240462 3.328195 1.107403 2.846217 5.014119 5.179446 6.420818 7.080127 6.517985 8.581907 7.321945 2.603346 3.095514 3.919534 2.854152 4.208981 0.000000 5.521421 9.164433 7.990597 2.895626 2.217453 4.293336 2.756581 1.104218 3.511635 5.445532 4.821909 6.762027 7.101248 6.230893 8.575753 7.906331 3.282154 2.497451 2.874811 2.236633 3.807146 1.789884 0.000000 5.760259 9.297082 8.109179 3.540831 2.193250 4.743734 4.084026 1.105996 2.715950 5.744643 5.289781 7.001612 7.376102 6.596083 8.805038 8.064388 3.800097 2.545366 4.230450 3.797609 5.146604 1.786648 1.783486 0.000000 3.405872 6.806229 5.427084 2.832475 2.195796 3.406843 4.261923 2.804859 1.106646 3.685995 4.397413 4.848241 5.608496 5.386281 6.981124 5.565975 2.569433 3.097493 4.831019 4.464352 4.954302 2.667465 3.851906 3.066213 0.000000 4.840640 7.696946 6.733794 3.537070 2.199224 4.027636 4.787897 2.763508 1.105903 4.686113 4.517832 5.661395 6.024429 5.493724 7.307139 6.601623 3.782308 2.520124 4.980227 5.018343 5.688218 3.195502 3.754467 2.480390 1.789603 0.000000 3.479015 5.927335 5.132562 2.822548 2.209456 2.669172 4.288178 3.510397 1.104449 3.086706 3.196121 3.907549 4.304014 3.971197 5.585883 4.865911 3.115786 2.527559 4.547197 4.857992 4.942912 3.862536 4.383617 3.742268 1.785930 1.788360 0.000000 4.546558 6.223402 6.137922 2.763836 3.064083 2.161657 2.974263 4.334732 3.886292 3.414207 1.096503 3.921672 3.445886 2.168890 4.681772 5.382753 3.814131 2.429721 2.433701 3.954995 3.382195 5.082154 4.366428 4.936998 4.715962 4.514504 3.560109 0.000000 5.288520 5.015531 5.851592 4.740306 5.201066 3.451121 5.126179 6.643339 5.504231 3.908930 2.174174 3.434015 2.160719 1.095209 2.681500 4.721100 5.571850 4.658751 4.718940 6.204320 5.148913 7.298206 6.810199 7.182761 6.258436 6.122942 4.732077 2.482356 0.000000 5.345870 2.499338 4.349439 6.470276 7.379825 4.963632 7.020414 8.859247 7.336273 4.313695 4.503028 2.952692 2.184674 3.259828 1.103707 3.123056 6.817334 7.275289 7.063016 8.088393 6.609974 9.165762 9.187897 9.550289 7.668574 8.165893 6.416239 5.375668 3.459987 0.000000 5.344006 2.502699 4.349490 6.471746 7.059534 4.962890 7.335977 8.596096 6.693283 4.312859 4.502873 2.953172 2.184456 3.259418 1.103755 3.124124 6.826442 6.933215 7.372675 8.386029 7.169214 8.942391 9.089218 9.121358 7.063505 7.375117 5.651158 5.376670 3.459857 1.762415 0.000000 5.922404 3.833387 5.478876 6.364161 6.975596 4.869549 6.916228 8.492433 6.954043 4.657589 3.982127 3.502806 2.157681 2.566399 1.103099 4.195264 6.953360 6.622958 6.714964 8.014890 6.729443 8.997315 8.791125 9.047856 7.520983 7.618570 5.995698 4.621076 2.260456 1.792349 1.792414 0.000000 1.028248 3.595524 1.587649 3.861021 4.883384 3.249515 4.912703 5.921765 4.569212 1.963242 4.379025 2.479682 3.912520 4.639192 5.011782 2.251779 3.294861 5.585652 5.710385 5.525862 4.667932 5.626592 6.537779 6.705196 4.136021 5.602988 4.167668 5.353563 5.720741 5.143747 5.141682 5.967372 0.000000 4.619643 0.996583 2.297965 6.981203 7.911052 5.721424 7.905550 9.253413 7.431514 4.412415 6.053556 3.269539 3.915574 5.311664 3.699267 1.939052 6.809273 8.243198 8.378961 8.780964 7.493389 9.196714 9.840911 9.936555 7.296885 8.312373 6.581204 7.139416 6.011284 3.348876 3.351545 4.767642 3.829839 0.000000 0.9420549 0.3125154 0.2710226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 8070 LenP2D= 26615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.52D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.475995167629 -730.506201927605 -0.030206759976 -730.762315225134 -0.256113297528 -729.568735341820 1.193579883313 -730.777617375527 -1.208882033707 -730.904779089105 -0.127161713579 -730.906525630760 -0.001746541654 -730.906944848919 -0.000419218159 -730.907072444545 -0.000127595627 -730.907077408465 -0.000004963920 -730.907114486075 -0.000037077610 -730.907114542822 -0.000000056747 -730.907114807277 -0.000000264455 -730.907114888078 -0.000000080800 -730.907114931604 -0.000000043526 -730.907114932985 -0.000000001382 -730.907114933132 -0.000000000147 -730.907114933162 -0.000000000030 -730.907114933148 0.000000000014 -730.907114933 19 7.284215475680e+02 -3.986031366266e+03 1.386439104316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40879374e-01 -2.30439120e-01 -4.81215947e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023307347 0.020252411 -0.006425474 0.003317027 -0.002886167 -0.030422849 0.013514669 0.018959125 0.027842877 -0.003826234 0.001237222 -0.000341672 -0.002667702 0.006415391 0.000776816 -0.050789374 0.016733719 -0.004770116 -0.003000432 -0.000013220 -0.004476064 -0.001627172 -0.003998953 -0.002935330 0.004264197 -0.002118151 0.001209130 0.018150452 -0.012683078 0.004389847 0.011842480 -0.014942431 0.003283127 -0.003440781 -0.009781420 -0.002959150 0.008800403 -0.016849762 0.003651689 -0.006852876 -0.009524396 0.000430060 0.007006393 -0.002934455 0.001789105 -0.003158779 -0.006865886 0.004510928 0.003050980 0.006247832 0.002629225 0.001672977 -0.009259885 -0.001128100 -0.001262680 -0.007308971 0.000216231 -0.005912690 0.002328509 -0.001533445 0.004730874 0.000213830 -0.003251895 0.000244680 0.007334287 -0.001739612 -0.003457735 -0.001790094 -0.006231641 -0.003410592 -0.000185967 0.005876530 0.001013792 0.007079164 -0.000818225 -0.005145237 -0.000818232 0.004439116 0.007249891 -0.001436652 0.001650129 -0.007089891 -0.000397433 -0.000966126 0.004408349 -0.004900182 0.001299770 0.007582955 0.002091144 -0.003344704 0.006373724 0.003158952 0.004335840 -0.001461022 -0.004161134 0.000193108 0.011900343 0.012684460 0.001138534 0.011286359 0.008120425 0.001682341 0.050789374 0.009540024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.946275088729 -730.946299412380 -0.000024323651 -730.946494373975 -0.000194961595 -730.946489394017 0.000004979958 -730.946495317555 -0.000005923538 -730.946495407652 -0.000000090097 -730.946495476041 -0.000000068389 -730.946495480228 -0.000000004187 -730.946495480472 -0.000000000244 -730.946495480531 -0.000000000058 -730.946495480527 0.000000000004 -730.946495481 11 7.273060928956e+02 -3.956488835031e+03 1.372430394186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1.27036 1.04048 1.08132 0.47141 0.22535 0.42431 1.17431 0.81403 0.71922 0.62852 0.83962 0.93193 0.85448 0.01497 0.20188 0.01210 1.17438 0.81415 0.72641 0.55109 0.84788 0.89555 0.84905 0.01838 0.13047 0.03205 1.17436 0.81387 0.75042 0.43119 0.90304 0.90892 0.78461 -0.17604 -0.23735 0.23607 1.17426 0.81429 0.72395 0.71391 0.91677 0.90602 0.87939 0.23588 0.21216 0.17694 1.17426 0.81430 0.72416 0.70270 0.87417 0.90924 0.91824 0.15575 0.23014 0.22850 1.17426 0.81429 0.72437 0.70030 0.91599 0.90811 0.87885 0.21438 0.21211 0.16649 1.17447 0.81371 0.76800 0.42064 0.94607 0.79192 0.77811 0.12290 0.05064 0.19519 1.17440 0.81394 0.75541 0.54296 0.93436 0.93207 0.74012 0.17659 0.08515 0.22728 1.17422 0.81394 0.73623 0.48923 0.87217 0.90115 0.87082 -0.00731 -0.09574 0.27702 1.17444 0.81384 0.75820 0.43050 0.92022 0.89729 0.73976 -0.10212 -0.23106 0.17553 1.17435 0.81403 0.74666 0.56045 0.90709 0.93076 0.79088 0.09668 0.19545 0.26001 1.17419 0.81426 0.72480 0.72548 0.88567 0.91773 0.93069 0.16051 0.21245 0.23983 1.17462 0.81375 0.80021 0.25801 0.82767 0.87673 0.73520 0.06623 0.11895 0.17405 0.51266 0.22696 0.51792 0.29063 0.51200 0.28569 0.51295 0.25898 0.51043 0.26027 0.51000 0.27697 0.51353 0.26372 0.51091 0.27686 0.50932 0.27670 0.51164 0.28287 0.51183 0.26035 0.51624 0.24765 0.51664 0.25083 0.50649 0.25171 0.50651 0.25216 0.51344 0.26695 0.44268 0.16572 0.46912 0.14168 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.412381 -0.419956 -0.353253 -0.191049 -0.039426 0.410900 -0.753572 -0.731454 -0.709157 -0.061631 -0.382267 -0.031731 0.423394 -0.476349 -0.785608 0.154576 0.260376 0.191448 0.202311 0.228076 0.229301 0.213025 0.222745 0.212231 0.213978 0.205486 0.227813 0.236100 0.232534 0.241793 0.241334 0.219613 0.391606 0.389193 0.00000 4.66226856e-01 -7.55659757e-01 1.47624176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1850 -1.9207 0.3752 2.2878 -83.5778 -96.9703 -98.9081 2.4530 1.1226 0.4811 9.5743 -3.8182 -5.7561 2.4530 1.1226 0.4811 105.0258 -29.4000 10.1149 15.5577 15.3738 6.4557 14.4457 2.9655 6.7988 1.4682 -3702.3367 -1087.9138 -543.8675 195.1437 17.5875 17.7448 -10.4362 0.6243 -15.2342 -824.6061 -751.3413 -289.6811 2.2055 13.0314 19.9044 0 -730.9464955 6.313E-9 5.274E-5 7.1182583,-2.8387581,-4.2795002,1.8237101,0.8346258,0.3577147 C01 [X(C13H18O3)] 0.4662269 -0.7556598 0.1476242 @ 0.000158528 0.000116032 0.000037510 0.000067360 -0.000163685 0.000003264 0.000057856 -0.000085413 0.000016125 -0.000047766 -0.000016884 0.000014213 0.000018476 0.000005874 -0.000012206 -0.000050353 0.000095207 0.000001090 0.000024931 0.000014813 -0.000006237 -0.000017049 -0.000008775 0.000015064 0.000002647 -0.000014976 0.000013741 -0.000007260 -0.000142703 -0.000034144 0.000114993 -0.000056985 0.000008704 -0.000024048 -0.000094914 -0.000000203 0.000019186 0.000069771 -0.000019826 -0.000108304 0.000014628 0.000006010 0.000056397 -0.000003951 -0.000019515 -0.000130421 0.000256756 0.000010658 0.000013922 0.000002883 0.000003887 -0.000002278 -0.000002752 0.000005395 -0.000002753 -0.000006025 0.000007289 -0.000005728 0.000003294 0.000004475 -0.000002516 -0.000004525 0.000000189 0.000002135 0.000007762 -0.000000682 0.000005453 0.000003501 0.000004224 0.000000164 0.000006663 0.000009623 0.000001761 0.000008941 -0.000004038 0.000000100 0.000002886 0.000002893 0.000004537 -0.000000368 -0.000009191 -0.000023416 0.000006893 0.000005609 0.000010530 -0.000002813 -0.000008792 -0.000005440 0.000023901 -0.000010888 -0.000000917 0.000014127 0.000015754 -0.000005310 0.000011475 0.000000703 -0.000140386 -0.000081441 -0.000050446 0.000014969 0.000020803 -0.000010253 204.13729999999993 AuxInfo=1/0/N:8,9,15,7,14,11,5,13,4,6,12,10,16,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34OOO1CCC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s6;s10;s12;s11s13;s13;s2s3s12;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000030236 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:8,9,15,7,14,11,5,13,4,6,12,10,16,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34OOO1CCC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s6;s10;s12;s11s13;s13;s2s3s12;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7595.inp" -scrdir="/scratch/" chk=000030236-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 000030236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000054 0.021133 0.006675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.428560e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.8058301392 196 456 196 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:8,9,15,7,14,11,5,13,4,6,12,10,16,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34OOO1CCC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s6;s10;s12;s11s13;s13;s2s3s12;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.211459 0.000000 2.514417 2.291283 0.000000 2.838316 6.303886 5.205951 0.000000 3.904930 7.216636 6.196971 1.568595 0.000000 2.390058 4.952732 4.257291 1.529678 2.557553 0.000000 3.933932 7.202143 6.211457 1.552928 2.598954 2.525752 0.000000 4.937417 8.616414 7.371791 2.581404 1.547993 3.934280 3.041692 0.000000 3.762243 6.816300 5.761558 2.569672 1.548413 3.022515 3.962392 2.534570 0.000000 1.380308 3.740971 2.832404 2.572635 3.632830 1.424941 3.626573 4.950291 3.630200 0.000000 3.661298 5.150104 5.064260 2.566425 3.185080 1.406784 3.116954 4.613239 3.720557 2.416538 0.000000 2.473892 2.447303 2.431293 3.915606 4.858349 2.510154 4.837463 6.277513 4.703466 1.452377 2.825441 0.000000 3.774501 2.933132 3.752968 4.438763 5.218797 2.909116 5.174341 6.721262 5.191470 2.501636 2.467838 1.441898 0.000000 4.193837 4.336309 4.870247 3.879326 4.496806 2.471892 4.433019 5.978248 4.745557 2.813962 1.415861 2.439187 1.408422 0.000000 5.086601 2.745353 4.405995 5.954750 6.678545 4.425526 6.631193 8.198913 6.555010 3.926043 3.835740 2.614796 1.518478 2.512896 0.000000 2.822092 1.389464 1.285269 5.042579 6.007281 3.803276 6.001803 7.345017 5.651858 2.473461 4.286270 1.464876 2.571584 3.818561 3.120783 0.000000 2.290222 6.263225 4.799381 1.105986 2.169602 2.138293 2.167826 2.823558 2.762237 2.599760 3.439641 4.050539 4.887528 4.609978 6.392773 4.912131 0.000000 4.628683 7.457982 6.756055 2.182440 1.112321 2.777269 2.853071 2.166742 2.170395 4.047698 2.875023 5.073542 5.121127 4.156035 6.500164 6.366078 3.076882 0.000000 4.744120 7.589451 6.888859 2.213910 2.842702 2.866754 1.107058 3.339351 4.294595 4.163019 2.939606 5.194775 5.228724 4.236754 6.607816 6.496885 3.102135 2.651805 0.000000 4.544464 8.134026 6.939620 2.205694 2.897259 3.488824 1.103648 2.742907 4.300629 4.497919 4.175476 5.800477 6.238357 5.519323 7.710276 6.877558 2.480672 3.297057 1.786857 0.000000 3.798585 6.825578 5.862574 2.199324 3.554812 2.711746 1.104766 4.078383 4.764324 3.519595 3.315155 4.607761 4.997289 4.425066 6.388337 5.667893 2.548004 3.831016 1.787178 1.783991 0.000000 4.693931 8.656440 7.156461 2.809504 2.197999 4.240462 3.328195 1.107403 2.846216 5.014119 5.179447 6.420818 7.080126 6.517985 8.581907 7.321945 2.603347 3.095514 3.919533 2.854152 4.208981 0.000000 5.521421 9.164434 7.990598 2.895626 2.217453 4.293337 2.756582 1.104219 3.511635 5.445532 4.821910 6.762027 7.101248 6.230893 8.575753 7.906332 3.282154 2.497451 2.874810 2.236633 3.807146 1.789884 0.000000 5.760258 9.297082 8.109179 3.540832 2.193250 4.743734 4.084026 1.105995 2.715949 5.744643 5.289781 7.001612 7.376102 6.596083 8.805039 8.064388 3.800097 2.545366 4.230449 3.797609 5.146604 1.786647 1.783486 0.000000 3.405872 6.806230 5.427085 2.832476 2.195795 3.406844 4.261923 2.804859 1.106647 3.685995 4.397414 4.848241 5.608496 5.386282 6.981125 5.565976 2.569433 3.097493 4.831019 4.464353 4.954302 2.667465 3.851906 3.066212 0.000000 4.840640 7.696947 6.733794 3.537070 2.199224 4.027636 4.787896 2.763508 1.105903 4.686113 4.517833 5.661395 6.024429 5.493724 7.307140 6.601624 3.782308 2.520124 4.980227 5.018343 5.688218 3.195501 3.754468 2.480390 1.789603 0.000000 3.479015 5.927335 5.132562 2.822548 2.209456 2.669172 4.288178 3.510397 1.104450 3.086706 3.196122 3.907549 4.304014 3.971197 5.585883 4.865911 3.115786 2.527559 4.547197 4.857993 4.942912 3.862536 4.383617 3.742268 1.785930 1.788360 0.000000 4.546558 6.223402 6.137922 2.763835 3.064083 2.161657 2.974263 4.334732 3.886291 3.414207 1.096502 3.921673 3.445886 2.168890 4.681772 5.382754 3.814131 2.429721 2.433701 3.954995 3.382195 5.082154 4.366428 4.936998 4.715962 4.514504 3.560109 0.000000 5.288521 5.015531 5.851592 4.740306 5.201065 3.451121 5.126178 6.643339 5.504231 3.908930 2.174174 3.434015 2.160719 1.095209 2.681500 4.721100 5.571850 4.658751 4.718940 6.204320 5.148912 7.298206 6.810199 7.182761 6.258437 6.122942 4.732077 2.482356 0.000000 5.345870 2.499337 4.349440 6.470276 7.379824 4.963632 7.020414 8.859247 7.336273 4.313695 4.503027 2.952692 2.184674 3.259827 1.103707 3.123055 6.817333 7.275289 7.063015 8.088393 6.609974 9.165762 9.187897 9.550288 7.668574 8.165893 6.416239 5.375668 3.459987 0.000000 5.344007 2.502699 4.349491 6.471745 7.059534 4.962889 7.335976 8.596095 6.693283 4.312860 4.502872 2.953172 2.184455 3.259418 1.103754 3.124124 6.826442 6.933215 7.372675 8.386029 7.169214 8.942391 9.089218 9.121358 7.063505 7.375117 5.651158 5.376670 3.459857 1.762415 0.000000 5.922405 3.833387 5.478877 6.364161 6.975597 4.869549 6.916228 8.492434 6.954044 4.657590 3.982127 3.502807 2.157682 2.566400 1.103099 4.195264 6.953361 6.622959 6.714965 8.014891 6.729443 8.997315 8.791125 9.047856 7.520984 7.618571 5.995698 4.621076 2.260457 1.792349 1.792414 0.000000 1.028249 3.595525 1.587649 3.861020 4.883384 3.249515 4.912703 5.921765 4.569212 1.963242 4.379025 2.479681 3.912520 4.639192 5.011783 2.251779 3.294861 5.585652 5.710384 5.525862 4.667931 5.626592 6.537779 6.705196 4.136021 5.602988 4.167668 5.353563 5.720741 5.143747 5.141682 5.967373 0.000000 4.619643 0.996583 2.297965 6.981203 7.911052 5.721423 7.905549 9.253413 7.431514 4.412415 6.053555 3.269538 3.915573 5.311663 3.699267 1.939051 6.809273 8.243198 8.378960 8.780964 7.493388 9.196714 9.840911 9.936554 7.296885 8.312373 6.581204 7.139415 6.011284 3.348875 3.351545 4.767642 3.829838 0.000000 C13H18O3 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 0 204.13729999999993 AuxInfo=1/0/N:8,9,15,7,14,11,5,13,4,6,12,10,16,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:34OOO1CCC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s6;s10;s12;s11s13;s13;s2s3s12;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s14;s15;s15;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9420548 0.3125153 0.2710225 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 8070 LenP2D= 26615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.52D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.548079622166 -730.689074507045 -0.140994884879 -730.839718840679 -0.150644333634 -729.637842109783 1.201876730895 -730.805303479765 -1.167461369982 -730.945343216541 -0.140039736777 -730.945752131283 -0.000408914742 -730.946218322888 -0.000466191605 -730.946282059003 -0.000063736114 -730.946286249839 -0.000004190836 -730.946484012078 -0.000197762239 -730.946483916521 0.000000095557 -730.946484269667 -0.000000353146 -730.946484400655 -0.000000130988 -730.946484427314 -0.000000026659 -730.946484429025 -0.000000001711 -730.946484429206 -0.000000000182 -730.946484429212 -0.000000000005 -730.946484429192 0.000000000019 -730.946484429 19 7.273061407056e+02 -3.956488840492e+03 1.372430385218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203032. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 4.08D+02 1.21D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 1.20D+02 2.52D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 6.69D-01 8.15D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 2.66D-04 1.25D-03. 57 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 2.67D-08 2.47D-05. 6 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 3.03D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 1.64D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 473 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.004 1.808 158.799 -9.509 3.682 101.517 356.588 4.274 352.797 -25.087 21.178 156.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2183.800S Mon May 1 21:26:32 2017 -18.82460 -18.78059 -18.77788 -10.05255 -9.97934 -9.93450 -9.93366 -9.91422 -9.91238 -9.90465 -9.89748 -9.89738 -9.89165 -9.87839 -9.87544 -9.87033 -1.03403 -0.97175 -0.93845 -0.78997 -0.74332 -0.70475 -0.69357 -0.65818 -0.63073 -0.60762 -0.59912 -0.56388 -0.55569 -0.53341 -0.49573 -0.47812 -0.46068 -0.44235 -0.43052 -0.41637 -0.40477 -0.39456 -0.39075 -0.37370 -0.36853 -0.36609 -0.36191 -0.34895 -0.34596 -0.34237 -0.32946 -0.32598 -0.32152 -0.31379 -0.30447 -0.29322 -0.28880 -0.28723 -0.27471 -0.27344 -0.26357 -0.24508 -0.23098 -0.19669 -0.09479 -0.03007 -0.00483 0.03025 0.08216 0.08998 0.09884 0.10540 0.10785 0.10860 0.11759 0.12689 0.13035 0.13845 0.14582 0.14708 0.15443 0.15851 0.16990 0.17087 0.17785 0.17897 0.18485 0.18642 0.19245 0.19706 0.20375 0.21378 0.21807 0.22818 0.23452 0.24132 0.24661 0.25091 0.26725 0.27762 0.28235 0.28565 0.29189 0.29820 0.30195 0.31152 0.32235 0.33130 0.34592 0.34847 0.35126 0.36105 0.37425 0.38042 0.38894 0.39280 0.39773 0.41311 0.42330 0.42780 0.43855 0.44256 0.45154 0.46162 0.46701 0.47605 0.48496 0.49178 0.51108 0.52467 0.53019 0.55836 0.57364 0.58276 0.60224 0.60560 0.62042 0.64417 0.65121 0.65521 0.68957 0.73024 0.75612 0.76875 0.78955 0.79351 0.79933 0.83086 0.84246 0.87818 0.91389 0.92011 0.94519 0.96383 0.98443 0.99068 1.00879 1.01855 1.03577 1.04775 1.06270 1.06986 1.08444 1.09099 1.09877 1.11101 1.12406 1.13419 1.14681 1.16335 1.17120 1.19210 1.21630 1.23125 1.24974 1.26622 1.29774 1.36742 1.40157 1.43981 1.50636 1.59810 1.73144 1.77600 22.29999 22.49409 22.53342 22.59074 22.59929 22.62364 22.64751 22.65961 22.67269 22.69258 22.70411 22.71896 22.79637 41.45955 41.53350 41.55446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.412376 -0.419961 -0.353251 -0.190956 -0.039396 0.410859 -0.753585 -0.731468 -0.709196 -0.061693 -0.382186 -0.031707 0.423392 -0.476338 -0.785612 0.154571 0.260342 0.191431 0.202308 0.228068 0.229300 0.213023 0.222741 0.212236 0.213988 0.205493 0.227816 0.236090 0.232534 0.241790 0.241336 0.219612 0.391605 0.389192 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.020771 -0.030769 -0.353251 0.069385 0.152035 0.410859 -0.093909 -0.083468 -0.061900 -0.061693 -0.146097 -0.031707 0.423392 -0.243805 -0.082875 0.154571 0.00000 -4.77553664e-01 7.45609783e-01 1.61977763e-01 2.10004309e+02 1.80840344e+00 1.58799058e+02 -9.50891147e+00 3.68243901e+00 1.01517202e+02 -10.2692 -0.0005 -0.0003 0.0004 7.4760 8.2884 25.9744 54.0262 62.5216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0634 53.9992 62.5074 76.7311 126.6177 150.2553 162.9351 194.3154 214.2893 219.9618 230.2648 248.9344 255.2189 280.0941 311.6172 344.6638 358.3818 368.0892 393.1385 411.7084 439.5666 455.3615 511.1777 526.1977 559.8619 582.1844 607.6341 626.3093 681.5303 711.5813 729.1513 777.0661 788.7312 833.3613 857.5264 888.3318 911.6332 917.2278 950.6163 960.5154 962.3854 974.7933 1023.3308 1046.4850 1053.9947 1065.9941 1076.7107 1128.1126 1158.3461 1175.8125 1181.0054 1187.9245 1256.4532 1265.1302 1279.1094 1284.9284 1300.5611 1319.7847 1335.7265 1373.8492 1375.0014 1386.4206 1393.1771 1402.2326 1412.3679 1424.9201 1456.8480 1462.0984 1464.7276 1467.1763 1474.2271 1475.2076 1478.6473 1484.0160 1496.6707 1570.3866 1593.5646 1626.5500 2888.7301 2944.4413 2970.9260 2974.5609 2976.0608 2994.3121 3020.1332 3060.8009 3068.7014 3071.1309 3074.5154 3078.8090 3079.5559 3086.1792 3093.8937 3124.9141 3148.8420 3503.1169 3.6271 4.2528 3.0224 3.6616 8.5583 3.6094 3.3308 1.1028 1.1342 1.0776 1.3496 2.6844 4.4018 4.1948 2.1854 3.1154 2.3570 3.9731 3.6159 2.7672 8.1100 2.9398 3.7095 4.4730 5.5452 1.7482 3.8101 1.9952 4.5857 5.2603 3.7696 4.5854 2.7465 1.4149 3.8150 1.0763 1.2322 1.9722 1.4190 1.3951 2.2502 1.2697 2.0554 1.5530 2.5446 1.8387 2.7587 2.3196 2.0122 1.7799 1.5525 2.1820 1.7861 2.3457 2.3043 1.8083 1.5555 1.8396 1.3736 1.2425 3.4650 1.2108 1.2247 1.7883 1.7469 2.0257 2.9878 1.0472 1.0642 1.0476 1.1464 1.0761 1.0507 1.0491 1.0489 3.8506 6.7722 3.5570 1.0710 1.0827 1.0359 1.0362 1.0366 1.0363 1.0843 1.0994 1.0990 1.0979 1.0997 1.0988 1.0965 1.0986 1.1009 1.0872 1.0958 1.0635 0.0013 0.0073 0.0070 0.0127 0.0808 0.0480 0.0521 0.0245 0.0307 0.0307 0.0422 0.0980 0.1689 0.1939 0.1250 0.2181 0.1784 0.3172 0.3293 0.2764 0.9233 0.3592 0.5711 0.7297 1.0241 0.3491 0.8289 0.4611 1.2550 1.5693 1.1808 1.6313 1.0067 0.5790 1.6529 0.5004 0.6034 0.9776 0.7555 0.7583 1.2279 0.7108 1.2682 1.0020 1.6655 1.2310 1.8843 1.7393 1.5907 1.4498 1.2758 1.8142 1.6613 2.2121 2.2212 1.7591 1.5502 1.8879 1.4440 1.3817 3.8597 1.3712 1.4006 2.0717 2.0531 2.4233 3.7362 1.3190 1.3451 1.3287 1.4680 1.3798 1.3535 1.3613 1.3843 5.5949 10.1325 5.5445 5.2657 5.5307 5.3870 5.4021 5.4095 5.4744 5.8269 6.0682 6.0976 6.1009 6.1246 6.1366 6.1267 6.1649 6.2090 6.2549 6.4018 7.6894 0.0220 1.0955 0.3050 0.1019 0.3110 1.3951 0.8115 0.0965 0.3551 0.1570 0.0760 0.6953 4.0706 0.3585 0.2809 0.5295 0.5697 6.4087 2.7196 0.1820 3.2183 2.1569 1.9713 6.3880 13.2598 46.7763 32.8234 98.4124 33.9550 4.6463 0.4331 4.7818 9.8111 24.8649 15.4902 130.9997 2.0313 5.4533 1.1649 1.6577 14.5749 7.1379 2.4437 9.2309 78.9391 236.3827 42.2455 3.1548 48.0258 24.9027 14.6978 45.9369 34.3361 1.2935 104.1366 3.4995 2.1313 9.0678 2.1225 5.9934 6.1815 23.3367 34.5985 182.3618 75.4127 166.8473 23.8279 12.1408 8.1216 8.1900 40.6137 6.4616 12.3679 18.8395 5.2229 36.0932 96.5920 137.9542 362.9269 20.1958 32.3300 51.1689 13.1884 23.1294 4.8323 8.3247 12.6794 91.1420 20.9929 75.9202 12.0768 36.1648 22.7915 13.7691 20.8010 65.6311 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.03 0.02 0.04 -0.03 0.11 0.06 -0.01 0.12 0.01 0.06 -0.06 -0.06 -0.08 0.02 0.00 0.05 -0.08 0.10 0.19 0.04 -0.06 -0.08 0.07 -0.15 -0.19 -0.07 0.02 0.03 -0.02 -0.02 0.05 -0.11 0.02 0.01 0.00 -0.01 0.01 -0.05 -0.02 0.03 -0.10 -0.01 0.00 -0.04 0.04 -0.01 0.08 0.00 0.07 -0.17 -0.06 -0.10 0.13 0.13 0.17 0.17 0.10 0.19 0.04 0.14 0.31 -0.01 -0.06 -0.06 -0.04 0.00 -0.02 0.15 -0.11 -0.18 0.11 -0.18 -0.17 -0.18 -0.19 -0.29 -0.02 -0.15 -0.18 -0.09 -0.03 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