Gaussian 09 GINC-KIMIK2024 CBGUSER 000121557 EM64L-G09RevD.01 28-Aug-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 220.1366999999999 0 1 AuxInfo=1/0/N:16,17,7,5,13,14,10,15,11,6,9,8,12,4,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,13.3/rA:37OOOOCC3CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s3;s6;s1s9;s2s8s10;s6;s8s13;s4s9;s7;s2;s5;s5;s7;s7;s9;s11;s11;s10;s13;s14;s15;s15;s16;s16;s16;s3;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14504.inp" -scrdir="/scratch/" chk=000121557.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 000121557 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 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 15 15 16 16 16 17 17 17 8 11 12 17 9 33 15 37 6 7 18 19 10 13 16 20 21 12 14 11 15 22 12 25 23 24 14 26 27 28 29 30 31 32 34 35 36 1.3695 1.4239 1.3623 1.4263 1.4294 0.9726 1.4237 0.9725 1.4912 1.5351 1.0979 1.0978 1.3948 1.395 1.5205 1.0969 1.097 1.3912 1.3913 1.5244 1.5231 1.095 1.3948 1.0875 1.0978 1.0966 1.3947 1.0868 1.0863 1.0951 1.0939 1.0946 1.0948 1.0945 1.0944 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 9 15 6 6 6 7 7 18 5 5 10 5 5 5 16 16 20 1 1 12 3 3 3 11 11 15 6 6 12 1 1 1 9 9 23 2 2 8 6 6 14 8 8 13 4 4 4 9 9 28 7 7 7 30 30 31 2 2 2 34 34 35 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 17 33 37 7 18 19 18 19 19 10 13 13 16 20 21 20 21 21 12 14 14 11 15 22 15 22 22 12 25 25 9 23 24 23 24 24 8 10 10 14 26 26 13 27 27 9 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 116.718 117.0227 108.0033 107.4316 112.2614 109.6284 109.772 109.7516 109.7372 105.466 120.0147 119.9904 119.9948 111.9665 109.9444 109.9784 109.1161 108.9523 106.7362 120.2949 119.1795 120.5256 108.7223 107.9672 106.3158 111.4455 111.0892 111.0885 120.0082 120.3091 119.6826 109.8366 110.6529 107.8989 109.3968 110.2006 108.8354 120.8009 119.4658 119.7333 120.0014 120.7018 119.2968 119.7366 121.0601 119.2012 108.9426 107.5885 108.2928 111.7962 111.2777 108.814 110.9641 110.9422 110.2874 108.3191 108.1144 108.1112 110.8212 110.3813 108.2533 110.0281 108.633 108.6597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 17 17 12 12 12 33 33 33 37 37 37 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 5 5 13 13 5 5 10 10 5 5 5 20 20 20 21 21 21 1 1 14 14 1 1 12 12 3 3 3 15 15 15 22 22 22 3 3 3 11 11 11 22 22 22 6 6 25 25 6 6 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 8 8 11 11 11 12 12 17 17 17 9 9 9 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 14 12 14 9 23 24 8 10 34 35 36 11 15 22 9 28 29 10 13 10 13 10 13 16 20 21 16 20 21 16 20 21 12 25 12 25 14 26 14 26 30 31 32 30 31 32 30 31 32 2 10 2 10 13 27 13 27 1 23 24 1 23 24 1 23 24 4 28 29 4 28 29 4 28 29 2 8 2 8 8 27 8 27 119.986 -60.0024 -151.9244 -31.0418 87.9253 -90.0009 89.9417 58.6146 -63.5373 177.651 -59.993 61.054 -179.6676 -58.4474 62.9261 -179.615 -89.9985 90.0502 32.2558 -147.6955 147.6636 -32.2877 178.5835 -59.9492 57.3007 56.3992 177.8664 -64.8836 -59.0589 62.4084 179.6583 -179.958 0.1304 -0.0066 -179.9183 179.9533 -0.0293 0.002 -179.9806 -60.2934 60.1728 179.9306 177.7637 -61.7701 57.9877 61.5794 -177.9544 -58.1966 -0.0403 -179.9827 179.948 0.0056 179.9782 -0.5486 -0.0102 179.463 -61.3373 177.026 57.405 179.777 58.1402 -61.4808 55.3182 -66.3186 174.0605 59.4671 -59.3049 178.793 178.8025 60.0305 -61.8716 -56.7383 -175.5103 62.5876 -179.9403 0.0029 -0.0281 179.9151 0.0064 -179.4766 179.9893 0.5062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8773 LenP2D= 28043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.56D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00301 0.00307 0.00428 0.00494 0.00611 0.00721 0.00869 0.01212 0.01650 0.01764 0.02006 0.02148 0.02159 0.02173 0.02176 0.02185 0.02219 0.02429 0.02843 0.03570 0.04115 0.04345 0.04858 0.05348 0.05475 0.05560 0.05600 0.05660 0.05815 0.05947 0.06210 0.07663 0.08334 0.09476 0.09970 0.10742 0.11088 0.11495 0.12196 0.12902 0.13663 0.14018 0.14843 0.15744 0.15800 0.16000 0.16001 0.16008 0.16019 0.16050 0.16173 0.16360 0.17126 0.18289 0.19757 0.21819 0.22000 0.22146 0.22354 0.23165 0.23755 0.23929 0.24604 0.25005 0.25624 0.27606 0.29145 0.30276 0.30795 0.31268 0.32490 0.33525 0.33922 0.33945 0.33990 0.34025 0.34044 0.34162 0.34258 0.34277 0.34284 0.34307 0.34378 0.34431 0.34563 0.34828 0.34984 0.35155 0.35291 0.36200 0.40010 0.40893 0.42457 0.42939 0.43212 0.44954 0.45827 0.46798 0.47529 0.49502 0.50567 0.52883 0.53794 0.59102 RFO step: Lambda=-1.05896833D-07. 1 2 3 0.00124582 0.00000176 0.00000000 0.00000167 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.66618 2.78786 2.66653 2.79355 2.78618 1.87386 2.75941 1.87844 2.87448 2.93873 2.09457 2.09321 2.68172 2.67374 2.91613 2.09350 2.09368 2.69670 2.66849 2.88969 2.90281 2.09832 2.66068 2.07115 2.09586 2.09460 2.67270 2.07175 2.06820 2.10103 2.08457 2.09102 2.09105 2.08874 2.08573 2.09275 2.08008 2.06053 2.02707 1.88983 1.85524 1.97154 1.92166 1.91848 1.89208 1.89497 1.86156 2.10520 2.11936 2.05814 1.96169 1.90195 1.90312 1.92029 1.91831 1.85530 2.02932 2.16920 2.08457 1.92260 1.82432 1.91240 1.98139 1.90875 1.91234 2.12500 2.10994 2.04815 1.82793 1.92678 1.91462 1.94477 1.93016 1.91787 2.13540 2.05948 2.08541 2.11672 2.08710 2.07935 2.09636 2.10348 2.08327 1.92224 1.93837 1.85163 1.90660 1.93604 1.90866 1.93814 1.93863 1.94338 1.87797 1.88170 1.88128 1.94070 1.92495 1.83560 1.91888 1.92609 1.91616 -2.99210 0.13385 2.97349 -1.21441 0.90159 -1.12416 2.09952 1.05197 -1.08146 3.13683 0.91271 3.04725 -1.18788 -0.83532 1.27917 -2.93169 -1.38160 1.72591 0.73637 -2.43930 2.78219 -0.39348 3.13626 -1.01361 1.00462 1.00163 3.13495 -1.13000 -1.01430 1.11902 3.13725 3.11383 -0.04218 0.00514 3.13232 -3.11619 0.03115 -0.00779 3.13955 -1.04449 1.04472 -3.14158 3.11579 -1.07819 1.01870 1.07851 -3.11547 -1.01858 0.04951 3.10784 -3.07724 -0.01891 -3.10906 0.01925 0.01642 -3.13845 -1.07186 3.12808 0.98950 -3.11077 1.08917 -1.04942 1.03094 -1.05231 3.09229 0.97713 -1.15625 3.02172 3.07272 0.93935 -1.16588 -1.07097 3.07884 0.97362 3.07009 0.00815 -0.05757 -3.11951 -0.00299 -3.13146 3.13288 0.00441 -0.00005 -0.00012 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00006 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 0.00007 0.00002 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-0.00041 -0.00050 -0.00065 -0.00022 -0.00026 -0.00015 -0.00114 -0.00125 -0.00117 -0.00127 -0.00112 -0.00123 -0.00005 -0.00004 -0.00006 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 -0.00003 -0.00011 0.00007 -0.00001 0.00002 0.00013 -0.00008 0.00003 -0.00006 -0.00009 -0.00007 -0.00007 -0.00009 -0.00008 -0.00007 -0.00010 -0.00009 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00012 -0.00002 0.00012 0.00042 0.00034 0.00042 0.00052 0.00044 0.00052 0.00053 0.00045 0.00053 -0.00022 -0.00027 -0.00016 -0.00019 -0.00024 -0.00013 -0.00007 -0.00012 -0.00001 -0.00001 -0.00004 0.00007 0.00004 0.00005 -0.00008 -0.00005 -0.00019 2.66604 2.78761 2.66646 2.79363 2.78616 1.87383 2.75945 1.87850 2.87451 2.93874 2.09455 2.09321 2.68172 2.67374 2.91613 2.09349 2.09368 2.69675 2.66850 2.88968 2.90280 2.09829 2.66067 2.07116 2.09591 2.09461 2.67265 2.07174 2.06822 2.10103 2.08457 2.09102 2.09104 2.08873 2.08576 2.09276 2.08004 2.06068 2.02710 1.88962 1.85537 1.97151 1.92164 1.91851 1.89209 1.89495 1.86159 2.10515 2.11940 2.05815 1.96171 1.90195 1.90309 1.92029 1.91833 1.85530 2.02927 2.16923 2.08459 1.92271 1.82422 1.91235 1.98132 1.90891 1.91228 2.12506 2.10986 2.04817 1.82796 1.92685 1.91458 1.94474 1.93025 1.91777 2.13547 2.05950 2.08533 2.11668 2.08711 2.07938 2.09640 2.10334 2.08337 1.92222 1.93846 1.85174 1.90654 1.93594 1.90866 1.93814 1.93861 1.94339 1.87796 1.88171 1.88129 1.94057 1.92504 1.83553 1.91879 1.92620 1.91624 -2.99150 0.13445 2.97369 -1.21419 0.90170 -1.12341 2.10025 1.05552 -1.07777 3.14041 0.91231 3.04675 -1.18853 -0.83554 1.27891 -2.93184 -1.38275 1.72466 0.73520 -2.44057 2.78107 -0.39471 3.13621 -1.01364 1.00456 1.00162 3.13496 -1.13002 -1.01434 1.11899 3.13720 3.11380 -0.04229 0.00521 3.13231 -3.11616 0.03128 -0.00786 3.13958 -1.04454 1.04463 3.14153 3.11573 -1.07828 1.01862 1.07844 -3.11557 -1.01867 0.04950 3.10785 -3.07726 -0.01890 -3.10909 0.01937 0.01640 -3.13833 -1.07144 3.12842 0.98992 -3.11026 1.08961 -1.04889 1.03146 -1.05186 3.09282 0.97691 -1.15651 3.02156 3.07253 0.93911 -1.16600 -1.07104 3.07872 0.97360 3.07008 0.00812 -0.05750 -3.11947 -0.00294 -3.13154 3.13283 0.00422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000016 0.007399 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.352482e-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 R36 R37 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 15 15 16 16 16 17 17 17 8 11 12 17 9 33 15 37 6 7 18 19 10 13 16 20 21 12 14 11 15 22 12 25 23 24 14 26 27 28 29 30 31 32 34 35 36 1.4109 1.4753 1.4111 1.4783 1.4744 0.9916 1.4602 0.994 1.5211 1.5551 1.1084 1.1077 1.4191 1.4149 1.5432 1.1078 1.1079 1.427 1.4121 1.5292 1.5361 1.1104 1.408 1.096 1.1091 1.1084 1.4143 1.0963 1.0944 1.1118 1.1031 1.1065 1.1065 1.1053 1.1037 1.1074 1.1007 -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 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 8 12 9 15 6 6 6 7 7 18 5 5 10 5 5 5 16 16 20 1 1 12 3 3 3 11 11 15 6 6 12 1 1 1 9 9 23 2 2 8 6 6 14 8 8 13 4 4 4 9 9 28 7 7 7 30 30 31 2 2 2 34 34 35 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 17 33 37 7 18 19 18 19 19 10 13 13 16 20 21 20 21 21 12 14 14 11 15 22 15 22 22 12 25 25 9 23 24 23 24 24 8 10 10 14 26 26 13 27 27 9 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 118.0596 116.1427 108.279 106.2974 112.9608 110.1033 109.9208 108.4084 108.5737 106.6597 120.6189 121.4305 117.923 112.3967 108.974 109.0409 110.0243 109.9112 106.3011 116.2713 124.2858 119.437 110.1569 104.526 109.5727 113.5255 109.3633 109.5692 121.7538 120.8907 117.3506 104.7328 110.3965 109.6997 111.4271 110.5899 109.8859 122.3495 117.9996 119.4855 121.2792 119.5821 119.1379 120.1125 120.5204 119.3628 110.1362 111.0606 106.0907 109.2403 110.927 109.3584 111.0473 111.0751 111.3473 107.5996 107.8137 107.7895 111.1941 110.2914 105.1722 109.9436 110.3567 109.7878 -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 = 0.0001|-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 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 11 11 8 8 8 17 17 12 12 12 33 33 33 37 37 37 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 5 5 13 13 5 5 10 10 5 5 5 20 20 20 21 21 21 1 1 14 14 1 1 12 12 3 3 3 15 15 15 22 22 22 3 3 3 11 11 11 22 22 22 6 6 25 25 6 6 26 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 8 8 11 11 11 12 12 17 17 17 9 9 9 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 12 14 9 23 24 8 10 34 35 36 11 15 22 9 28 29 10 13 10 13 10 13 16 20 21 16 20 21 16 20 21 12 25 12 25 14 26 14 26 30 31 32 30 31 32 30 31 32 2 10 2 10 13 27 13 27 1 23 24 1 23 24 1 23 24 4 28 29 4 28 29 4 28 29 2 8 2 8 8 27 8 -171.4346 7.6691 170.3682 -69.5804 51.6575 -64.4095 120.2937 60.2733 -61.9632 179.7272 52.2947 174.5945 -68.0605 -47.8604 73.2911 -167.9736 -79.16 98.8874 42.1909 -139.7617 159.4078 -22.5448 179.6942 -58.0755 57.5606 57.3894 179.6197 -64.7443 -58.1153 64.115 179.751 178.4091 -2.417 0.2948 179.4686 -178.5445 1.7846 -0.4462 179.8829 -59.8447 59.8578 180.0006 178.5218 -61.7757 58.3671 61.7942 -178.5033 -58.3605 2.8367 178.066 -176.3129 -1.0837 -178.1362 1.103 0.9409 -179.8199 -61.413 179.2258 56.694 -178.2342 62.4047 -60.1271 59.0683 -60.2929 177.1753 55.9853 -66.248 173.1315 176.054 53.8207 -66.7998 -61.3621 176.4046 55.7842 175.903 0.4672 -3.2988 -178.7346 -0.1715 -179.4194 179.5009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,7,5,13,14,10,15,11,6,9,8,12,4,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,13.3/rA:37OOOOCC3CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s3;s6;s1s9;s2s8s10;s6;s8s13;s4s9;s7;s2;s5;s5;s7;s7;s9;s11;s11;s10;s13;s14;s15;s15;s16;s16;s16;s3;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779639 0.000000 2.823155 4.950793 0.000000 4.812021 6.504960 2.772734 0.000000 5.642998 4.881186 8.457364 10.002503 0.000000 4.151765 3.655446 6.967163 8.575291 1.491239 0.000000 6.385131 5.579344 9.121800 10.295235 1.535096 2.512918 0.000000 1.369473 2.394227 4.188790 5.997126 4.273575 2.782335 5.059219 0.000000 2.413327 4.381410 1.429449 2.398839 7.763407 6.299963 8.228212 3.631152 0.000000 3.663781 2.381345 6.427571 8.020514 2.500018 1.394782 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0.000000 3.769930 4.231491 6.208424 8.124323 2.561299 1.414881 3.500500 2.449151 5.791399 2.428220 4.318351 2.823148 0.000000 2.495846 3.759139 4.912586 6.725160 3.865264 2.465810 4.718122 1.412103 4.392867 2.814138 2.908124 2.451770 1.414333 0.000000 3.791320 6.384444 2.381075 1.460217 9.197987 7.714407 10.026376 5.004254 1.536098 7.417502 2.563809 6.178164 6.800663 5.404231 0.000000 8.048429 6.967980 10.655397 12.772209 2.574562 3.934723 1.543151 6.666913 10.343157 4.704604 8.959882 6.036786 4.842242 6.149731 11.512416 0.000000 3.006130 1.478280 4.765898 6.887206 6.001991 4.760084 6.332613 3.133462 4.737689 3.519636 4.399580 2.452468 5.114609 4.457759 6.261056 7.760557 0.000000 6.243949 5.023940 8.534354 10.898946 1.108397 2.168253 2.176128 4.876638 8.513317 2.753389 7.226394 4.125925 3.380603 4.574008 9.726913 2.782057 6.184710 0.000000 6.273713 5.830073 8.632499 10.724533 1.107681 2.165388 2.177768 4.877017 8.393654 3.439231 6.956038 4.619143 2.677670 4.080264 9.421277 2.790160 6.895482 1.777487 0.000000 6.396564 5.851509 9.125443 11.004168 2.183103 2.793013 1.107831 5.078233 8.601952 3.685110 7.192534 4.743608 3.318808 4.465470 9.711327 2.186177 6.445944 3.088491 2.526653 0.000000 6.358311 5.042283 9.024291 11.164698 2.184046 2.790108 1.107928 5.069255 8.709341 3.049395 7.444934 4.257427 3.901249 4.912327 9.998529 2.184798 5.671398 2.529899 3.090102 1.773081 0.000000 2.600146 4.807931 2.122178 2.722266 8.349675 6.832553 8.984750 3.984225 1.110382 6.239213 2.167305 4.879491 6.206154 4.827126 2.176039 10.519821 4.342345 8.837684 8.807534 8.723375 8.743975 0.000000 2.132362 4.857817 3.435769 4.213104 6.765315 5.323683 7.403033 2.847042 2.192607 5.238216 1.109084 4.193732 4.328301 2.954823 2.862171 8.892868 4.823955 7.465106 7.004433 6.968783 7.421620 2.528395 0.000000 2.123071 4.685029 2.702880 4.146533 6.509532 5.078300 7.487850 2.709264 2.181524 5.008073 1.108412 4.015420 4.116041 2.798393 2.831267 8.912437 5.110977 7.034604 6.656527 7.258737 7.598355 3.094551 1.815199 0.000000 4.554330 2.589112 6.839511 9.297017 2.781452 2.193656 3.343523 3.426540 6.892942 1.096007 5.862997 2.145125 3.433904 3.909590 8.306178 4.547678 3.676989 2.617781 3.806893 3.959134 2.831853 6.995735 6.232935 5.991435 0.000000 4.660291 5.327618 6.975364 8.703636 2.771025 2.176084 3.638115 3.435979 6.477901 3.426367 4.962082 3.919430 1.096323 2.170770 7.317476 4.774958 6.186064 3.691330 2.453473 3.302628 4.296967 6.958367 4.836128 4.634026 4.350683 0.000000 2.771743 4.660878 4.828295 6.264352 4.732037 3.448361 5.551423 2.182101 4.114801 3.908453 2.591362 3.449891 2.171669 1.094445 4.858013 6.931878 5.215275 5.503038 4.761027 5.157692 5.840964 4.656432 2.413155 2.336960 5.003981 2.484802 0.000000 4.088760 6.696392 2.663704 2.129598 9.083637 7.650094 10.035063 5.123387 2.172858 7.489727 2.764865 6.352767 6.658998 5.327369 1.111815 11.470400 6.804236 9.593954 9.195134 9.745040 10.113158 3.092180 3.148671 2.575058 8.416600 7.074507 4.690606 0.000000 4.190311 6.887728 3.362774 2.059603 9.435567 7.974527 10.143479 5.328805 2.187900 7.775571 2.888463 6.577605 6.970127 5.582857 1.103108 11.631161 6.640397 10.067302 9.629036 9.713579 10.138090 2.498639 2.748539 3.283586 8.707717 7.402555 4.920670 1.807224 0.000000 8.399970 7.022569 10.900371 13.164860 2.838730 4.253475 2.198222 7.022745 10.730744 4.836729 9.400796 6.228672 5.345346 6.638970 11.955403 1.106520 7.913410 2.591805 3.154173 3.111399 2.550922 10.924769 9.452010 9.322279 4.469581 5.386843 7.499656 11.896567 12.164345 0.000000 8.431341 7.630455 10.987175 13.030381 2.839265 4.257152 2.198585 7.031369 10.645432 5.265381 9.202998 6.574904 4.935205 6.315175 11.716861 1.106535 8.491521 3.143966 2.601426 2.552881 3.110705 10.910409 9.100369 9.047863 5.263359 4.628579 6.978890 11.585328 11.812594 1.785843 0.000000 8.677795 7.559462 11.364702 13.407630 3.539642 4.757896 2.201096 7.337244 10.972829 5.423492 9.605960 6.693796 5.620835 6.860672 12.153728 1.105313 8.190815 3.799617 3.806309 2.534590 2.532859 11.061329 9.457112 9.650590 5.219229 5.556303 7.620270 12.181349 12.205625 1.787295 1.787032 0.000000 2.365304 3.775313 0.991604 3.680710 7.605042 6.134581 8.540076 3.511794 2.018461 5.377297 2.576972 4.061669 5.769255 4.562383 3.255351 9.996399 3.940667 7.823909 8.083331 8.562558 8.310165 2.428845 3.614060 2.876747 5.998065 6.634972 4.699672 3.538215 4.143594 10.180644 10.391425 10.704338 0.000000 2.346597 2.140857 3.992958 5.893150 6.466012 5.093990 6.847704 2.904891 3.778305 4.033090 3.575636 2.759706 5.145503 4.227002 5.272705 8.340117 1.103723 6.780179 7.255086 6.813427 6.296477 3.283520 3.957741 4.424894 4.434348 6.169412 4.787687 5.899588 5.599798 8.597092 8.987270 8.780851 3.302222 0.000000 3.650931 2.132419 5.720870 7.685243 5.786812 4.684614 5.847080 3.524319 5.497401 3.516907 5.008387 2.759917 5.140599 4.666500 6.984919 7.245141 1.107438 6.037038 6.736223 5.905879 5.085919 5.029960 5.226100 5.757321 3.579414 6.166662 5.463040 7.556577 7.227157 7.454837 8.042304 7.547397 4.950097 1.810654 0.000000 3.827930 2.061229 5.048366 7.181635 6.822578 5.652595 7.163185 4.097432 5.249702 4.321746 5.166655 3.335799 6.104701 5.462868 6.755759 8.524427 1.100732 6.869695 7.753582 7.372357 6.429545 4.794258 5.692939 5.864291 4.278350 7.190728 6.215417 7.337883 7.221185 8.571703 9.306632 8.944410 4.181562 1.809711 1.806482 0.000000 4.738795 6.800008 2.227674 0.994028 10.330417 8.831583 11.231077 6.063700 2.507493 8.289423 3.942852 6.964230 8.129012 6.760995 1.983677 12.719414 6.624562 10.693354 10.654251 11.060523 11.089190 2.846414 4.551478 4.185738 9.024439 8.778219 6.422623 2.447776 2.862401 13.031733 13.009549 13.394446 3.142291 5.710823 7.518191 6.809724 0.000000 1.1134420 0.1631208 0.1479373 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8649 LenP2D= 27531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.15D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -806.822614246326 -806.908017382257 -0.085403135932 -807.143697192411 -0.235679810153 -807.163174948113 -0.019477755702 -807.168939781080 -0.005764832967 -807.170317904114 -0.001378123033 -807.170346291612 -0.000028387499 -807.170349692948 -0.000003401336 -807.170277029019 0.000072663929 -807.170277194122 -0.000000165103 -807.170277270239 -0.000000076117 -807.170277351625 -0.000000081387 -807.170277357644 -0.000000006018 -807.170277357858 -0.000000000214 -807.170277357861 -0.000000000003 -807.170277358 15 8.046085811539e+02 -4.330055292452e+03 1.496264771345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.13979090e-01 -1.31141362e+00 -8.83689734e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 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 1 1 -0.018344773 0.027671443 0.015652777 -0.011287600 0.028446871 0.022763472 -0.020261084 0.021582493 0.018428203 -0.017199032 0.009991139 -0.024552355 0.006507428 0.000527671 0.001304804 0.012287185 0.000480598 0.003049662 0.002248489 0.000231480 0.000305996 0.000139069 -0.016328798 0.000352932 0.018375329 -0.013664161 -0.003377172 0.002289484 0.001808455 0.000020790 -0.005455434 -0.004602685 -0.012771953 0.012879833 -0.000779810 -0.004618348 -0.004329541 -0.009797049 0.000649680 0.008289030 -0.012380441 0.000626129 0.006076877 0.002004926 -0.005776508 0.003423641 -0.000835409 -0.003227443 -0.005095939 0.005183733 -0.009960801 0.004129585 0.005936503 -0.000180595 0.003611863 -0.006079521 0.001375259 -0.004888608 -0.005396362 -0.001647231 -0.004948021 0.004881019 -0.002687203 -0.000354919 0.003887935 -0.000782469 0.004895487 -0.002139781 -0.007637426 -0.004596617 -0.012187023 -0.001316232 0.001507203 0.005625949 0.000087345 0.004789994 -0.004627360 0.000685228 -0.005824579 -0.003672665 0.001659780 0.008174815 -0.014367529 0.004529558 -0.000276097 0.001123760 -0.006824931 0.004147915 0.005746452 0.002441210 0.004136167 -0.004882958 0.003780780 0.004150365 -0.000851851 -0.006451770 -0.000324522 -0.016358674 0.010366764 -0.005854276 -0.005753222 -0.006457704 0.006241250 0.000374626 -0.008768432 -0.002084692 0.004226484 0.003173602 -0.007175274 0.004973765 0.015784602 0.028446871 0.009061977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.208033058646 -807.208390363173 -0.000357304527 -807.208386824241 0.000003538931 -807.208392784228 -0.000005959987 -807.208566013376 -0.000173229148 -807.208565983390 0.000000029986 -807.208566371878 -0.000000388488 -807.208566456608 -0.000000084729 -807.208566479683 -0.000000023076 -807.208566480054 -0.000000000370 -807.208566480104 -0.000000000050 -807.208566480131 -0.000000000027 -807.208566480 12 8.032687377124e+02 -4.278409761671e+03 1.471256862196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.807637 -18.778721 -18.769965 -18.751084 -9.970603 -9.970594 -9.965610 -9.961478 -9.948831 -9.939430 -9.913950 -9.913461 -9.907458 -9.904322 -9.898037 -9.895061 -9.884181 -0.984902 -0.950757 -0.941977 -0.914461 -0.782204 -0.729032 -0.712388 -0.685417 -0.675009 -0.638159 -0.621478 -0.601752 -0.563392 -0.543845 -0.537735 -0.516293 -0.496799 -0.478468 -0.453975 -0.446619 -0.435023 -0.431925 -0.412185 -0.404818 -0.402399 -0.396324 -0.387094 -0.381446 -0.369364 -0.366818 -0.365223 -0.353989 -0.341027 -0.335300 -0.323829 -0.310134 -0.303337 -0.299312 -0.297400 -0.287923 -0.284223 -0.275501 -0.272481 -0.236682 -0.234305 -0.213710 -0.213442 -0.191866 -0.039616 -0.030556 0.008061 0.046416 0.059680 0.068834 0.079806 0.087059 0.093118 0.095995 0.099901 0.113812 0.118032 0.121635 0.125502 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0.79911 0.17375 0.17476 0.12432 0.51218 0.28518 0.51372 0.28527 0.51382 0.27576 0.51460 0.27395 0.51229 0.26234 0.51185 0.28092 0.51018 0.26438 0.51162 0.22923 0.51603 0.25056 0.51644 0.24074 0.51229 0.29774 0.51510 0.28043 0.51061 0.27843 0.51075 0.27887 0.51092 0.26855 0.47655 0.14729 0.51059 0.24492 0.51272 0.27174 0.51402 0.25391 0.47790 0.15900 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O 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 H H -0.306526 -0.293621 -0.488242 -0.442990 -0.533518 0.552956 -0.361770 0.245825 -0.116484 -0.523504 -0.299120 0.176769 -0.458968 -0.325968 -0.300664 -0.685011 -0.525788 0.202640 0.201011 0.210422 0.211458 0.225366 0.207226 0.225446 0.259147 0.233412 0.242825 0.189974 0.204473 0.210954 0.210376 0.220531 0.376167 0.244487 0.215539 0.232069 0.363101 0.00000 1.27449074e+00 -3.38451636e-01 -7.05409610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2394 -0.8603 -1.7930 3.8011 -124.2260 -94.1888 -104.2118 -3.1937 0.0191 -1.3068 -16.6838 13.3534 3.3304 -3.1937 0.0191 -1.3068 238.4658 18.8645 55.0378 -13.0584 35.8775 43.1542 -9.9955 7.8790 5.5568 -2.7534 -9617.3829 -1050.2501 -322.6851 -363.4390 -146.1987 -129.9149 -37.2601 82.3622 -10.8772 -1486.8258 -1372.9005 -239.9458 10.2999 30.4245 -20.9108 0 -807.2085665 4.126E-9 2.553E-5 -12.4039867,9.9279469,2.4760398,-2.3744148,0.0142087,-0.971604 C01 [X(C13H20O4)] 1.2744907 -0.3384516 -0.7054096 @ -0.000014209 -0.000114611 -0.000005719 -0.000061525 -0.000032865 0.000029421 -0.000023483 -0.000005724 0.000009465 0.000008715 -0.000021732 -0.000013890 0.000002289 -0.000004736 0.000024380 0.000001037 0.000017521 0.000006432 0.000010607 -0.000005615 -0.000011825 -0.000039727 0.000019057 0.000001155 0.000050599 0.000059526 -0.000028729 -0.000017524 -0.000025609 -0.000010638 0.000046015 0.000112051 0.000035235 0.000025996 0.000050467 -0.000000587 -0.000042026 -0.000000732 -0.000032107 0.000066946 -0.000032495 0.000017646 -0.000031289 -0.000031559 0.000010053 0.000001845 0.000003052 -0.000002443 0.000048739 0.000037079 -0.000004732 -0.000005279 0.000008178 -0.000014673 0.000001135 0.000011036 0.000009272 0.000001768 0.000002111 0.000005811 -0.000002866 -0.000003491 0.000004617 -0.000011419 -0.000016911 0.000004161 0.000001179 -0.000017136 -0.000008441 0.000005935 -0.000003332 -0.000005866 0.000007657 -0.000004117 0.000004388 0.000004781 0.000007856 0.000009408 -0.000018390 0.000015250 -0.000008093 0.000005287 0.000000799 -0.000007764 0.000018449 0.000004427 -0.000004250 -0.000001962 -0.000000186 -0.000000188 -0.000002209 0.000006537 0.000004622 -0.000001176 -0.000001094 0.000008716 0.000001637 -0.000013956 -0.000025910 -0.000027059 -0.000010563 0.000005406 -0.000006710 -0.000019424 -0.000011054 0.000002009 -0.000014245 -0.000016797 -0.000005773 0.000025185 0.000023518 220.1366999999999 AuxInfo=1/0/N:16,17,7,5,13,14,10,15,11,6,9,8,12,4,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,13.3/rA:37OOOOCC3CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s3;s6;s1s9;s2s8s10;s6;s8s13;s4s9;s7;s2;s5;s5;s7;s7;s9;s11;s11;s10;s13;s14;s15;s15;s16;s16;s16;s3;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000121557 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:16,17,7,5,13,14,10,15,11,6,9,8,12,4,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,13.3/rA:37OOOOCC3CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s3;s6;s1s9;s2s8s10;s6;s8s13;s4s9;s7;s2;s5;s5;s7;s7;s9;s11;s11;s10;s13;s14;s15;s15;s16;s16;s16;s3;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21195.inp" -scrdir="/scratch/" chk=000121557-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 000121557 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 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000032 0.060985 0.018222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.535576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.6755724512 210 488 210 65 65 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,7,5,13,14,10,15,11,6,9,8,12,4,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,13.3/rA:37OOOOCC3CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s3;s6;s1s9;s2s8s10;s6;s8s13;s4s9;s7;s2;s5;s5;s7;s7;s9;s11;s11;s10;s13;s14;s15;s15;s16;s16;s16;s3;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.808164 0.000000 2.807347 4.686046 0.000000 4.831179 7.144092 2.743846 0.000000 5.786306 4.968399 8.241504 10.440606 0.000000 4.265770 3.734223 6.754162 8.937873 1.521112 0.000000 6.535640 5.578987 9.187349 11.271569 1.555107 2.564702 0.000000 1.410882 2.486452 4.051114 6.152841 4.378311 2.857431 5.169660 0.000000 2.379532 4.867768 1.474383 2.456863 8.040329 6.526538 8.835129 3.709144 0.000000 3.706015 2.416382 6.134777 8.494043 2.554704 1.419105 3.318078 2.448813 6.063045 0.000000 1.475271 4.272106 2.462915 3.833874 6.666789 5.173309 7.468465 2.474911 1.529160 4.917178 0.000000 2.410255 1.411066 4.828895 7.180476 3.859177 2.469672 4.579871 1.427031 4.758440 1.407971 3.757024 0.000000 3.769930 4.231492 6.208425 8.124323 2.561299 1.414882 3.500500 2.449151 5.791399 2.428220 4.318350 2.823148 0.000000 2.495846 3.759139 4.912587 6.725160 3.865264 2.465809 4.718122 1.412103 4.392867 2.814138 2.908124 2.451769 1.414332 0.000000 3.791321 6.384445 2.381075 1.460218 9.197987 7.714407 10.026375 5.004254 1.536099 7.417502 2.563810 6.178165 6.800663 5.404231 0.000000 8.048429 6.967980 10.655397 12.772210 2.574563 3.934723 1.543151 6.666913 10.343157 4.704603 8.959881 6.036786 4.842242 6.149731 11.512415 0.000000 3.006130 1.478281 4.765898 6.887206 6.001991 4.760084 6.332612 3.133462 4.737689 3.519636 4.399580 2.452468 5.114609 4.457760 6.261056 7.760557 0.000000 6.243949 5.023940 8.534355 10.898946 1.108397 2.168254 2.176127 4.876638 8.513317 2.753390 7.226394 4.125926 3.380604 4.574008 9.726913 2.782057 6.184710 0.000000 6.273712 5.830073 8.632498 10.724533 1.107681 2.165388 2.177768 4.877017 8.393654 3.439231 6.956037 4.619143 2.677670 4.080264 9.421277 2.790161 6.895482 1.777488 0.000000 6.396564 5.851509 9.125443 11.004169 2.183104 2.793012 1.107830 5.078232 8.601952 3.685109 7.192534 4.743608 3.318809 4.465469 9.711327 2.186177 6.445944 3.088491 2.526653 0.000000 6.358311 5.042283 9.024291 11.164698 2.184046 2.790107 1.107927 5.069254 8.709341 3.049394 7.444933 4.257427 3.901249 4.912326 9.998529 2.184797 5.671398 2.529899 3.090102 1.773081 0.000000 2.600146 4.807931 2.122178 2.722267 8.349674 6.832553 8.984749 3.984225 1.110382 6.239213 2.167305 4.879491 6.206153 4.827126 2.176039 10.519821 4.342345 8.837684 8.807533 8.723375 8.743974 0.000000 2.132362 4.857817 3.435769 4.213104 6.765315 5.323682 7.403032 2.847042 2.192607 5.238215 1.109084 4.193732 4.328301 2.954823 2.862171 8.892867 4.823954 7.465106 7.004432 6.968783 7.421620 2.528395 0.000000 2.123071 4.685029 2.702880 4.146533 6.509532 5.078300 7.487850 2.709264 2.181524 5.008073 1.108412 4.015419 4.116041 2.798393 2.831267 8.912438 5.110977 7.034605 6.656527 7.258738 7.598355 3.094551 1.815200 0.000000 4.554330 2.589112 6.839511 9.297017 2.781452 2.193656 3.343522 3.426539 6.892942 1.096006 5.862997 2.145125 3.433904 3.909589 8.306178 4.547678 3.676989 2.617781 3.806893 3.959134 2.831852 6.995735 6.232934 5.991435 0.000000 4.660291 5.327618 6.975364 8.703637 2.771025 2.176084 3.638114 3.435979 6.477901 3.426366 4.962082 3.919430 1.096322 2.170770 7.317476 4.774958 6.186064 3.691330 2.453472 3.302628 4.296966 6.958367 4.836128 4.634026 4.350683 0.000000 2.771744 4.660878 4.828295 6.264352 4.732038 3.448362 5.551423 2.182101 4.114800 3.908453 2.591361 3.449891 2.171669 1.094446 4.858012 6.931878 5.215275 5.503038 4.761027 5.157693 5.840964 4.656431 2.413154 2.336960 5.003981 2.484802 0.000000 4.088761 6.696392 2.663703 2.129598 9.083636 7.650094 10.035063 5.123388 2.172858 7.489727 2.764866 6.352767 6.658998 5.327369 1.111815 11.470400 6.804236 9.593954 9.195133 9.745040 10.113158 3.092180 3.148672 2.575058 8.416600 7.074507 4.690605 0.000000 4.190312 6.887728 3.362774 2.059604 9.435567 7.974527 10.143479 5.328806 2.187901 7.775572 2.888464 6.577606 6.970127 5.582857 1.103108 11.631161 6.640397 10.067302 9.629036 9.713579 10.138090 2.498639 2.748539 3.283586 8.707717 7.402555 4.920670 1.807225 0.000000 8.399969 7.022568 10.900371 13.164861 2.838730 4.253475 2.198223 7.022745 10.730744 4.836729 9.400796 6.228672 5.345346 6.638970 11.955402 1.106520 7.913410 2.591805 3.154174 3.111399 2.550922 10.924769 9.452009 9.322279 4.469581 5.386842 7.499656 11.896567 12.164345 0.000000 8.431341 7.630455 10.987175 13.030382 2.839266 4.257151 2.198585 7.031368 10.645432 5.265381 9.202997 6.574904 4.935204 6.315174 11.716860 1.106535 8.491521 3.143966 2.601427 2.552881 3.110704 10.910409 9.100368 9.047863 5.263359 4.628578 6.978890 11.585327 11.812594 1.785843 0.000000 8.677794 7.559461 11.364701 13.407630 3.539642 4.757895 2.201096 7.337243 10.972829 5.423491 9.605960 6.693796 5.620835 6.860671 12.153727 1.105313 8.190815 3.799617 3.806310 2.534590 2.532858 11.061328 9.457111 9.650590 5.219228 5.556303 7.620270 12.181348 12.205624 1.787295 1.787032 0.000000 2.365304 3.775314 0.991604 3.680710 7.605042 6.134582 8.540076 3.511795 2.018461 5.377298 2.576972 4.061670 5.769255 4.562383 3.255351 9.996399 3.940667 7.823910 8.083331 8.562559 8.310166 2.428845 3.614060 2.876746 5.998066 6.634972 4.699672 3.538215 4.143594 10.180644 10.391425 10.704338 0.000000 2.346597 2.140857 3.992958 5.893151 6.466012 5.093990 6.847704 2.904891 3.778306 4.033090 3.575636 2.759706 5.145503 4.227002 5.272706 8.340117 1.103723 6.780179 7.255086 6.813427 6.296477 3.283521 3.957741 4.424894 4.434348 6.169412 4.787687 5.899589 5.599799 8.597091 8.987270 8.780850 3.302223 0.000000 3.650931 2.132419 5.720870 7.685244 5.786812 4.684615 5.847080 3.524319 5.497401 3.516907 5.008386 2.759918 5.140600 4.666501 6.984919 7.245141 1.107438 6.037039 6.736224 5.905879 5.085920 5.029960 5.226100 5.757321 3.579414 6.166662 5.463040 7.556577 7.227157 7.454838 8.042305 7.547397 4.950098 1.810653 0.000000 3.827929 2.061228 5.048365 7.181635 6.822578 5.652595 7.163185 4.097432 5.249702 4.321746 5.166655 3.335799 6.104701 5.462867 6.755759 8.524427 1.100731 6.869695 7.753582 7.372357 6.429545 4.794257 5.692939 5.864290 4.278349 7.190728 6.215417 7.337883 7.221185 8.571703 9.306632 8.944409 4.181562 1.809711 1.806482 0.000000 4.738795 6.800008 2.227674 0.994028 10.330416 8.831583 11.231077 6.063700 2.507493 8.289424 3.942852 6.964230 8.129012 6.760995 1.983678 12.719414 6.624563 10.693355 10.654250 11.060523 11.089190 2.846415 4.551479 4.185737 9.024439 8.778219 6.422623 2.447776 2.862402 13.031733 13.009548 13.394446 3.142291 5.710823 7.518191 6.809724 0.000000 C13H20O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,7,5,13,14,10,15,11,6,9,8,12,4,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,13.3/rA:37OOOOCC3CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s3;s6;s1s9;s2s8s10;s6;s8s13;s4s9;s7;s2;s5;s5;s7;s7;s9;s11;s11;s10;s13;s14;s15;s15;s16;s16;s16;s3;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1134419 0.1631208 0.1479373 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= 10153 NPrTT= 51138 LenC2= 8649 LenP2D= 27531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.15D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -806.891603315952 -806.949966028518 -0.058362712566 -807.169475815075 -0.219509786557 -807.193268931700 -0.023793116625 -807.206200136395 -0.012931204695 -807.208366450051 -0.002166313657 -807.208406726251 -0.000040276199 -807.208413476473 -0.000006750223 -807.208573248047 -0.000159771574 -807.208573285998 -0.000000037950 -807.208573567563 -0.000000281565 -807.208573686895 -0.000000119333 -807.208573697910 -0.000000011014 -807.208573698189 -0.000000000279 -807.208573698226 -0.000000000037 -807.208573698219 0.000000000007 -807.208573698 16 8.032686951826e+02 -4.278409536645e+03 1.471256695313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140838. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 2.92D+02 9.13D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 9.79D+01 2.01D+00. 111 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 2.41D-01 4.07D-02. 111 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 9.85D-05 7.67D-04. 58 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 7.57D-09 6.93D-06. 4 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 4.48D-13 7.55D-08. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 3.59D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 508 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.709 6.752 155.230 8.865 -3.622 103.965 322.153 15.216 293.204 23.013 -17.346 172.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2206.200S 2017-08-28T01:45:01.000+02:00 -18.80764 -18.77872 -18.76997 -18.75108 -9.97061 -9.97059 -9.96561 -9.96148 -9.94883 -9.93943 -9.91395 -9.91346 -9.90746 -9.90432 -9.89804 -9.89506 -9.88418 -0.98490 -0.95076 -0.94198 -0.91446 -0.78220 -0.72903 -0.71239 -0.68542 -0.67501 -0.63816 -0.62148 -0.60175 -0.56339 -0.54385 -0.53774 -0.51629 -0.49680 -0.47847 -0.45398 -0.44662 -0.43502 -0.43193 -0.41219 -0.40482 -0.40240 -0.39632 -0.38710 -0.38145 -0.36937 -0.36682 -0.36522 -0.35399 -0.34103 -0.33530 -0.32383 -0.31013 -0.30334 -0.29931 -0.29740 -0.28792 -0.28422 -0.27550 -0.27248 -0.23668 -0.23431 -0.21371 -0.21344 -0.19187 -0.03962 -0.03056 0.00806 0.04642 0.05968 0.06884 0.07980 0.08706 0.09312 0.09600 0.09990 0.11381 0.11803 0.12164 0.12550 0.13208 0.13824 0.14291 0.14841 0.15975 0.16460 0.16649 0.17321 0.17444 0.17608 0.17763 0.18406 0.18542 0.19333 0.20247 0.21021 0.21464 0.21895 0.22510 0.22613 0.24148 0.24657 0.25338 0.26990 0.27289 0.27571 0.28723 0.29489 0.30519 0.30945 0.31335 0.31638 0.32233 0.32541 0.33557 0.34680 0.35265 0.36414 0.37096 0.37479 0.37710 0.38388 0.40383 0.40744 0.41417 0.42282 0.42582 0.43292 0.43451 0.45819 0.46197 0.46851 0.48580 0.49602 0.53989 0.55373 0.55757 0.57185 0.59574 0.59932 0.63695 0.64530 0.65097 0.65483 0.67439 0.71434 0.74491 0.76004 0.77489 0.79358 0.83153 0.84719 0.86009 0.86919 0.87541 0.88705 0.89272 0.90527 0.91545 0.92432 0.95467 0.96258 0.97055 0.98715 1.00667 1.01350 1.03167 1.05228 1.05430 1.05663 1.06602 1.07039 1.08519 1.09729 1.11323 1.11714 1.11946 1.13886 1.14180 1.16416 1.17633 1.18828 1.22849 1.24730 1.28560 1.33048 1.34515 1.38936 1.46196 1.65127 1.65331 1.73678 1.80087 22.29891 22.45153 22.51646 22.52321 22.55807 22.56492 22.59374 22.61201 22.63964 22.65792 22.67561 22.71229 22.78785 41.47930 41.50021 41.55258 41.55997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O 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 H H -0.306484 -0.293643 -0.488220 -0.442982 -0.533431 0.552866 -0.361804 0.245726 -0.116513 -0.523478 -0.299082 0.176793 -0.458875 -0.325960 -0.300653 -0.685044 -0.525745 0.202610 0.200999 0.210426 0.211463 0.225348 0.207208 0.225446 0.259122 0.233404 0.242835 0.189975 0.204467 0.210959 0.210388 0.220538 0.376164 0.244486 0.215529 0.232059 0.363104 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 17 O O O O C C C C C C C C C C C C C -0.306484 -0.293643 -0.112056 -0.079879 -0.129822 0.552866 0.060085 0.245726 0.108836 -0.264355 0.133571 0.176793 -0.225471 -0.083125 0.093789 -0.043159 0.166329 0.00000 -1.27800017e+00 -4.05000170e-01 6.62798814e-01 2.22708558e+02 6.75182108e+00 1.55230401e+02 8.86514502e+00 -3.62165546e+00 1.03965484e+02 -6.9066 -0.0004 -0.0004 0.0005 1.9040 10.6794 22.1842 26.8745 43.2952 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8703 26.8677 43.2163 58.8584 68.0474 82.9453 91.3674 108.4564 136.5512 140.0412 163.0327 178.2440 201.9867 219.1943 231.1541 276.1103 286.6084 315.6284 320.6447 378.5795 398.7925 436.2987 453.1477 472.4975 479.5603 505.3167 522.8881 550.8934 604.8897 641.8950 708.7313 738.3783 746.5627 758.8370 807.1278 834.0085 863.9782 873.3819 895.7142 908.0401 923.4900 933.8790 955.2696 987.4379 1000.4759 1035.9604 1051.2865 1071.3365 1076.7834 1095.4006 1099.3392 1110.2420 1113.2329 1156.4122 1161.1297 1161.3477 1201.5863 1213.4972 1221.8108 1243.8002 1251.8510 1265.7933 1283.2863 1286.5446 1291.6153 1322.3940 1339.1677 1358.5983 1375.7087 1385.9730 1390.7425 1400.6798 1404.4028 1440.0176 1454.4637 1457.9763 1466.0038 1470.2542 1476.5920 1477.6002 1481.9324 1489.1106 1491.8557 1581.4752 1614.7437 2953.9901 2965.5861 2971.0162 2971.7822 2974.0562 2981.3131 2982.9128 3016.2811 3035.9381 3042.2260 3071.1251 3071.6909 3074.2909 3076.0890 3121.2937 3128.1580 3142.7107 3158.2639 3524.3552 3558.1973 3.3819 4.3763 3.9893 4.1032 3.7570 1.9253 3.1281 3.7468 2.8390 2.4024 1.4864 3.8125 3.9614 3.8611 1.1268 3.3241 3.1997 3.3906 3.5625 4.6022 4.3498 1.1250 4.3516 2.4718 3.3906 1.1593 3.9332 3.9139 4.4990 4.3222 5.2544 2.8680 1.1977 4.6997 1.4973 3.2234 1.5922 1.6917 2.6187 1.7520 1.4275 1.3640 7.2254 3.8448 4.9076 2.3352 2.8876 1.4711 1.9750 2.1424 2.8238 2.3259 1.3001 1.3493 1.4934 1.2630 1.8344 1.1567 1.3967 1.1675 2.9375 1.3629 1.2403 1.3042 1.5312 1.2773 1.4945 1.3694 2.4035 1.7452 1.2163 1.4719 2.3243 1.4044 1.1060 1.0610 1.1027 1.0807 1.0560 1.0475 1.0569 1.0889 2.7493 7.2719 6.8394 1.0683 1.0565 1.0339 1.0492 1.0450 1.0830 1.0602 1.0996 1.1067 1.1033 1.1013 1.1002 1.0992 1.0959 1.1030 1.0884 1.0915 1.0947 1.0650 1.0658 0.0010 0.0019 0.0044 0.0084 0.0102 0.0078 0.0154 0.0260 0.0312 0.0278 0.0233 0.0714 0.0952 0.1093 0.0355 0.1493 0.1549 0.1990 0.2158 0.3886 0.4076 0.1262 0.5265 0.3251 0.4594 0.1744 0.6336 0.6998 0.9699 1.0493 1.5550 0.9213 0.3933 1.5945 0.5747 1.3210 0.7003 0.7603 1.2379 0.8511 0.7173 0.7009 3.8848 2.2087 2.8942 1.4766 1.8803 0.9949 1.3492 1.5146 2.0107 1.6892 0.9493 1.0631 1.1863 1.0036 1.5604 1.0035 1.2284 1.0642 2.7122 1.2866 1.2035 1.2719 1.5050 1.3160 1.5791 1.4892 2.6800 1.9751 1.3861 1.7014 2.7011 1.7159 1.3785 1.3288 1.3963 1.3764 1.3565 1.3474 1.3676 1.4226 3.6051 10.7158 10.5069 5.4925 5.4745 5.3770 5.4592 5.4456 5.6714 5.5581 5.8945 6.0097 6.0160 6.1200 6.1161 6.1210 6.1094 6.3315 6.2752 6.3518 6.4334 7.7942 7.9502 0.0504 0.5756 1.2836 0.6450 4.9564 0.0861 0.6079 11.0623 6.0436 0.7834 1.0966 2.9898 2.0169 1.7496 0.0357 2.4507 2.4982 7.3010 1.4977 5.6509 2.1234 176.1923 3.8378 12.8469 9.3201 176.0568 9.2622 16.0510 8.6464 7.0637 1.2920 5.4882 6.2214 19.5383 38.8784 48.4152 3.2840 7.7158 4.1319 7.0929 5.4014 1.3030 130.9958 37.0139 33.8706 120.2434 0.7487 5.3682 22.4015 17.9841 4.9074 100.2208 5.9289 8.4339 5.2163 12.2792 105.7938 0.5988 0.4801 81.3704 158.4041 5.0735 6.3291 26.4639 7.3960 32.6873 1.6153 9.7433 18.1448 24.7381 10.2192 18.4254 13.6807 7.4049 28.2146 15.8386 19.9934 0.3573 3.6358 9.1850 8.3757 16.2310 161.4548 14.6550 7.2272 31.9887 47.2191 77.2943 7.7969 44.7437 48.2473 64.4303 0.7158 34.8389 13.6050 75.7891 34.9609 46.1181 40.4772 22.8028 15.0745 8.5558 12.7556 16.6986 19.1516 8 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 1 1 0.00 0.02 -0.07 0.02 0.05 -0.05 0.05 -0.03 0.02 -0.01 -0.07 0.13 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