Gaussian 09 GINC-KIMIK2026 CBGUSER 000272062 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:20,19,16,17,14,11,12,10,13,18,5,7,6,8,4,9,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s6s7;s6;s5;s7;s8;s10s13;s1s3s8;s11;s12s16;s1;s18;s19;s10;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7288.inp" -scrdir="/scratch/" chk=000272062.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272062 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 12 12 12 12 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 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 0 0 0 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 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 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 16 16 17 18 18 18 19 19 19 20 20 20 15 18 9 15 5 6 8 7 11 9 10 9 12 13 15 14 21 16 22 17 23 14 24 25 17 26 27 19 28 29 20 30 31 32 33 34 1.3798 1.4634 1.2031 1.2108 1.4844 1.4336 1.3905 1.4328 1.3816 1.504 1.3789 1.5014 1.3783 1.4226 1.4811 1.4117 1.0924 1.4139 1.0955 1.4133 1.0906 1.3858 1.0959 1.0896 1.3891 1.0911 1.0895 1.5262 1.1044 1.1038 1.5238 1.1089 1.1103 1.0963 1.0973 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 6 4 4 7 4 4 9 5 5 9 4 4 13 2 2 6 6 6 14 5 5 16 7 7 17 8 8 14 10 10 13 1 1 3 11 11 17 12 12 16 1 1 1 19 19 28 18 18 18 20 20 30 19 19 19 32 32 33 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 6 8 8 7 11 11 9 10 10 9 12 12 13 15 15 6 7 7 14 21 21 16 22 22 17 23 23 14 24 24 13 25 25 3 8 8 17 26 26 16 27 27 19 28 29 28 29 29 20 30 31 30 31 31 32 33 34 33 34 34 117.8449 107.8108 133.3112 118.8733 108.3875 131.9941 119.6175 109.8167 122.3382 127.844 109.5708 121.7243 128.7037 118.5844 123.6038 117.8117 127.3706 128.2194 104.41 118.3168 120.8192 120.8638 118.6867 121.7291 119.5785 118.1898 121.0099 120.8003 121.6577 118.2434 120.0983 120.2248 119.4916 120.2831 120.7261 109.242 130.0212 121.3301 118.6487 120.0209 120.4484 119.2448 120.3065 108.9133 101.0408 109.1597 113.3345 112.7979 110.8764 110.9772 109.6776 109.5259 110.5163 110.3142 105.6927 111.9628 110.9084 111.7774 107.1776 107.6746 107.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 18 18 15 15 15 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 9 9 5 5 12 12 5 5 9 9 4 4 15 15 4 4 13 13 6 6 21 21 5 5 22 22 7 7 23 23 8 8 24 24 11 11 26 26 1 1 1 28 28 28 29 29 29 18 18 18 30 30 30 31 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 18 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 8 19 28 29 7 11 7 11 9 10 9 10 13 15 13 15 9 12 9 12 16 22 16 22 2 7 2 7 14 21 14 21 2 6 2 6 17 23 17 23 14 24 14 24 1 3 1 3 13 25 13 25 17 26 17 26 16 27 16 27 10 25 10 25 12 27 12 27 20 30 31 20 30 31 20 30 31 32 33 34 32 33 34 32 33 34 -0.9252 -179.8511 -82.8543 157.5779 40.6957 -0.659 178.9745 178.518 -1.8486 0.4298 -179.9171 -178.8863 0.7668 -179.602 0.4619 -0.4968 179.567 0.6336 -179.7345 -179.053 0.5789 179.776 -1.0962 -0.6242 178.5037 179.8974 -0.0518 0.2686 -179.6806 -0.3865 179.7437 179.2002 -0.6697 179.6879 -0.3635 0.0891 -179.9623 -0.1237 179.9809 179.4319 -0.4635 -0.1172 179.5887 179.8227 -0.4714 -154.1305 27.0753 25.9329 -152.8613 -0.2468 -179.9916 179.623 -0.1218 0.2467 -179.9552 -178.9004 0.8977 -0.2645 179.9509 179.6312 -0.1535 0.5042 -179.753 -179.1964 0.5464 0.2083 179.9907 -179.587 0.1953 -169.9341 -47.5399 68.0292 -58.3247 64.0695 179.6385 68.7102 -168.8956 -53.3265 61.0187 -179.3146 -59.888 -60.8872 58.7795 178.2061 -177.4052 -57.7385 61.6882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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= 11026 NPrTT= 57078 LenC2= 9687 LenP2D= 31439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.16D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00324 0.00448 0.00573 0.00931 0.01402 0.01604 0.01638 0.01692 0.01768 0.01815 0.01923 0.01971 0.02002 0.02033 0.02083 0.02088 0.02117 0.02135 0.02176 0.02203 0.02223 0.02465 0.03744 0.04644 0.04854 0.04992 0.05507 0.05601 0.05663 0.06146 0.08099 0.11744 0.11987 0.13717 0.15074 0.15852 0.15933 0.16000 0.16000 0.16002 0.16002 0.16004 0.16024 0.16115 0.21076 0.21943 0.21999 0.22148 0.22572 0.23242 0.23834 0.24535 0.24628 0.24986 0.24997 0.25038 0.27780 0.28696 0.29515 0.30122 0.30931 0.31214 0.32413 0.32707 0.33046 0.33206 0.33321 0.33995 0.34034 0.34128 0.34164 0.34420 0.34560 0.34705 0.34788 0.34864 0.35126 0.35590 0.35912 0.36017 0.38012 0.40504 0.41098 0.41541 0.42644 0.44883 0.46165 0.46778 0.47499 0.48667 0.49237 0.52848 0.75171 0.81842 1.06499 RFO step: Lambda=-1.92741394D-09. 1 2 0.00117835 0.00000094 0.00000067 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.64671 2.82194 2.38705 2.37554 2.84755 2.71181 2.69695 2.70885 2.66564 2.83597 2.64314 2.81993 2.64980 2.70910 2.82606 2.67630 2.06933 2.68583 2.05996 2.67745 2.06937 2.65623 2.06388 2.06823 2.67251 2.07101 2.06970 2.90127 2.08395 2.08776 2.91972 2.09067 2.08862 2.09055 2.08665 2.08976 2.03275 1.86918 2.36235 2.05163 1.88841 2.32605 2.06872 1.91953 2.16063 2.20302 1.91293 2.14129 2.22896 2.06502 2.16729 2.05087 2.21350 2.23497 1.83471 2.06408 2.08739 2.13172 2.07577 2.09864 2.10876 2.06578 2.09194 2.12546 2.13915 2.05049 2.09354 2.08585 2.10562 2.09171 2.11954 1.94781 2.21582 2.12625 2.07272 2.08421 2.08855 2.09939 2.09525 1.93848 1.80999 1.89852 1.94949 1.93766 1.92535 1.93756 1.90522 1.90347 1.92120 1.91938 1.87584 1.94477 1.93120 1.94268 1.87964 1.88352 1.87933 -0.02987 3.11668 -1.51567 2.67112 0.62194 0.00321 -3.13785 -3.13038 0.01175 -0.00167 -3.14065 3.13358 -0.00541 3.13677 -0.00895 0.00382 3.14128 -0.00352 3.13923 3.13763 -0.00280 -3.13806 0.00898 0.00411 -3.13204 3.14138 -0.00041 -0.00290 3.13850 0.00251 -3.14021 -3.13604 0.00442 -3.13933 0.00246 0.00102 -3.14037 -0.00019 3.14139 -3.14040 0.00118 0.00034 -3.14002 -3.13740 0.00542 3.06517 -0.07113 -0.08052 3.06637 0.00189 -3.14121 -3.13854 0.00155 -0.00263 3.14073 3.13348 -0.00634 0.00177 -3.14112 -3.13980 0.00049 -0.00332 3.13976 3.13701 -0.00309 -0.00038 -3.14068 3.13943 -0.00087 -3.07630 -0.95539 1.08941 -1.06486 1.05605 3.10085 1.09211 -3.07017 -1.02537 1.04358 3.13434 -1.05986 -1.06795 1.02281 3.11180 -3.13150 -1.04074 1.04825 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00009 -0.00008 0.00178 0.00180 0.00181 0.00184 -0.00004 0.00000 -0.00008 -0.00003 0.00006 0.00001 0.00022 0.00016 -0.00004 -0.00001 -0.00004 0.00000 0.00011 0.00006 0.00009 0.00005 0.00001 -0.00003 0.00006 0.00003 0.00013 0.00016 0.00013 0.00015 0.00018 0.00015 0.00014 0.00017 0.00014 -0.00005 -0.00006 -0.00005 -0.00007 -0.00008 -0.00007 -0.00005 -0.00006 -0.00005 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 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 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-0.00007 -0.00006 -0.00007 0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00004 -0.00012 -0.00009 0.00178 0.00183 0.00184 0.00188 -0.00004 0.00000 -0.00008 -0.00004 0.00008 0.00002 0.00022 0.00017 -0.00005 -0.00001 -0.00004 0.00000 0.00010 0.00007 0.00008 0.00004 0.00000 -0.00004 0.00006 0.00002 0.00015 0.00017 0.00014 0.00017 0.00020 0.00017 0.00015 0.00018 0.00015 -0.00009 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00008 -0.00009 -0.00008 2.64670 2.82195 2.38705 2.37557 2.84757 2.71181 2.69697 2.70884 2.66565 2.83600 2.64314 2.81995 2.64980 2.70911 2.82611 2.67631 2.06933 2.68584 2.05996 2.67747 2.06937 2.65623 2.06388 2.06823 2.67251 2.07102 2.06971 2.90128 2.08395 2.08776 2.91972 2.09067 2.08863 2.09057 2.08666 2.08976 2.03275 1.86917 2.36238 2.05161 1.88842 2.32606 2.06871 1.91954 2.16065 2.20299 1.91294 2.14130 2.22894 2.06503 2.16729 2.05086 2.21351 2.23498 1.83470 2.06407 2.08740 2.13171 2.07578 2.09864 2.10875 2.06578 2.09196 2.12544 2.13915 2.05048 2.09355 2.08584 2.10561 2.09173 2.11956 1.94782 2.21579 2.12625 2.07270 2.08423 2.08854 2.09938 2.09527 1.93845 1.81003 1.89853 1.94948 1.93765 1.92535 1.93760 1.90521 1.90346 1.92120 1.91937 1.87582 1.94477 1.93119 1.94269 1.87964 1.88352 1.87934 -0.02969 3.11690 -1.51581 2.67097 0.62178 0.00312 -3.13790 -3.13065 0.01152 -0.00163 -3.14069 3.13377 -0.00530 3.13694 -0.00872 0.00378 3.14130 -0.00342 3.13933 3.13770 -0.00274 -3.13821 0.00868 0.00400 -3.13229 3.14139 -0.00039 -0.00280 3.13860 0.00245 -3.14024 -3.13620 0.00430 -3.13940 0.00238 0.00096 -3.14044 -0.00016 3.14140 -3.14038 0.00118 0.00028 -3.14006 -3.13752 0.00533 3.06694 -0.06931 -0.07869 3.06825 0.00185 -3.14121 -3.13862 0.00151 -0.00255 3.14076 3.13370 -0.00617 0.00172 -3.14114 -3.13985 0.00049 -0.00322 3.13983 3.13709 -0.00305 -0.00038 -3.14071 3.13949 -0.00085 -3.07615 -0.95521 1.08955 -1.06469 1.05625 3.10102 1.09227 -3.06999 -1.02522 1.04349 3.13424 -1.05995 -1.06805 1.02270 3.11169 -3.13158 -1.04083 1.04817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.005534 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.682318e-09 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 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 16 16 17 18 18 18 19 19 19 20 20 20 15 18 9 15 5 6 8 7 11 9 10 9 12 13 15 14 21 16 22 17 23 14 24 25 17 26 27 19 28 29 20 30 31 32 33 34 1.4006 1.4933 1.2632 1.2571 1.5069 1.435 1.4272 1.4335 1.4106 1.5007 1.3987 1.4922 1.4022 1.4336 1.4955 1.4162 1.095 1.4213 1.0901 1.4168 1.0951 1.4056 1.0922 1.0945 1.4142 1.0959 1.0952 1.5353 1.1028 1.1048 1.5451 1.1063 1.1053 1.1063 1.1042 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 6 4 4 7 4 4 9 5 5 9 4 4 13 2 2 6 6 6 14 5 5 16 7 7 17 8 8 14 10 10 13 1 1 3 11 11 17 12 12 16 1 1 1 19 19 28 18 18 18 20 20 30 19 19 19 32 32 33 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 6 8 8 7 11 11 9 10 10 9 12 12 13 15 15 6 7 7 14 21 21 16 22 22 17 23 23 14 24 24 13 25 25 3 8 8 17 26 26 16 27 27 19 28 29 28 29 29 20 30 31 30 31 31 32 33 34 33 34 34 116.4679 107.0961 135.3529 117.5496 108.198 133.2729 118.5291 109.981 123.7952 126.2236 109.6031 122.6868 127.7101 118.317 124.1765 117.5061 126.8243 128.0543 105.1214 118.2629 119.5986 122.1385 118.9331 120.2429 120.8232 118.3605 119.8595 121.78 122.5642 117.4847 119.9511 119.5104 120.6431 119.8464 121.4405 111.6015 126.9573 121.8251 118.7582 119.4167 119.665 120.2861 120.0488 111.0666 103.705 108.7772 111.6974 111.0195 110.3146 111.0142 109.1613 109.0606 110.0765 109.9724 107.4777 111.427 110.6499 111.3074 107.6957 107.918 107.6776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 18 18 15 15 15 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 9 9 5 5 12 12 5 5 9 9 4 4 15 15 4 4 13 13 6 6 21 21 5 5 22 22 7 7 23 23 8 8 24 24 11 11 26 26 1 1 1 28 28 28 29 29 29 18 18 18 30 30 30 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 15 15 18 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 8 19 28 29 7 11 7 11 9 10 9 10 13 15 13 15 9 12 9 12 16 22 16 22 2 7 2 7 14 21 14 21 2 6 2 6 17 23 17 23 14 24 14 24 1 3 1 3 13 25 13 25 17 26 17 26 16 27 16 27 10 25 10 25 12 27 12 27 20 30 31 20 30 31 20 30 31 32 33 34 32 33 34 32 33 -1.7117 178.5724 -86.8414 153.044 35.6344 0.1837 -179.7857 -179.3573 0.6733 -0.0955 -179.9459 179.5407 -0.3097 179.7238 -0.5127 0.2186 179.9822 -0.2016 179.8649 179.773 -0.1605 -179.7979 0.5142 0.2352 -179.4527 179.9878 -0.0233 -0.1663 179.8226 0.1441 -179.921 -179.6816 0.2533 -179.8705 0.1407 0.0587 -179.93 -0.0106 179.9882 -179.9314 0.0674 0.0198 -179.9099 -179.7597 0.3107 175.6211 -4.0755 -4.6136 175.6898 0.1083 -179.9779 -179.8249 0.0888 -0.1508 179.9507 179.5352 -0.3633 0.1014 -179.9731 -179.8974 0.028 -0.1904 179.8952 179.7376 -0.1769 -0.0219 -179.9475 179.876 -0.0496 -176.2588 -54.7397 62.4187 -61.0119 60.5072 177.6656 62.5734 -175.9075 -58.7492 59.7926 179.5842 -60.7255 -61.1889 58.6027 178.293 -179.4215 -59.6299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:20,19,16,17,14,11,12,10,13,18,5,7,6,8,4,9,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s6s7;s6;s5;s7;s8;s10s13;s1s3s8;s11;s12s16;s1;s18;s19;s10;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.088960 0.000000 2.253224 6.540347 0.000000 3.615613 3.565387 3.076647 0.000000 4.492933 3.563293 3.256092 1.484408 0.000000 4.721924 2.430236 4.484012 1.433596 2.358069 0.000000 5.800222 2.436522 4.682096 2.366025 1.432772 2.374922 0.000000 2.333349 4.808787 2.442632 1.390520 2.639848 2.431852 3.738447 0.000000 5.978847 1.203073 5.342881 2.404003 2.397546 1.504027 1.501409 3.710512 0.000000 4.907504 3.083085 5.213111 2.464010 3.679595 1.378889 3.726297 2.843165 2.590009 0.000000 4.629922 4.809098 2.890560 2.618495 1.381592 3.718431 2.432736 3.362804 3.701106 4.998348 0.000000 6.930631 3.110319 5.554232 3.681900 2.455507 3.729215 1.378335 5.013551 2.596547 5.050996 2.840508 0.000000 2.662707 5.155122 3.614795 2.418741 3.869138 2.763449 4.715660 1.422616 4.254879 2.425514 4.753556 6.071047 0.000000 4.027388 4.473545 4.843176 2.815567 4.271472 2.396027 4.719450 2.452316 3.838668 1.411702 5.416570 6.093710 1.385838 0.000000 1.379761 6.095506 1.210824 2.531214 3.232162 3.823555 4.590568 1.481143 4.931932 4.322312 3.347364 5.678962 2.486731 3.777544 0.000000 5.999008 5.173202 4.159925 3.849121 2.404827 4.701557 2.768407 4.748720 4.254487 6.058839 1.413878 2.432440 6.114646 6.661845 4.739453 0.000000 7.003722 4.498910 5.324206 4.259772 2.799487 4.712340 2.395325 5.419584 3.840866 6.086447 2.443600 1.413279 6.666146 6.947981 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-5.7218 -3.9919 -5738.5045 -2125.0565 -301.8547 54.3438 -26.1918 -81.3403 -5.8102 -81.6454 -50.7279 -1278.3158 -1016.9947 -503.2913 -44.4207 -34.3695 -58.4741 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 0 252.18009999999987 AuxInfo=1/0/N:20,19,16,17,14,11,12,10,13,18,5,7,6,8,4,9,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s6s7;s6;s5;s7;s8;s10s13;s1s3s8;s11;s12s16;s1;s18;s19;s10;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.274781 0.000000 2.319187 6.586324 0.000000 3.750709 3.622317 3.059034 0.000000 4.705642 3.615466 3.238440 1.506859 0.000000 4.829603 2.473907 4.478996 1.435028 2.366708 0.000000 6.002507 2.479154 4.671007 2.382141 1.433462 2.376420 0.000000 2.395896 4.880667 2.465214 1.427164 2.714298 2.447568 3.796287 0.000000 6.122154 1.263174 5.326422 2.404850 2.391009 1.500732 1.492241 3.736407 0.000000 4.993856 3.086599 5.263497 2.499702 3.718602 1.398690 3.738843 2.874955 2.586379 0.000000 4.915891 4.874130 2.902604 2.678514 1.410594 3.760101 2.444597 3.489242 3.714438 5.077538 0.000000 7.193342 3.130659 5.581122 3.728709 2.488377 3.749553 1.402213 5.108912 2.598603 5.074084 2.865042 0.000000 2.675386 5.191744 3.696067 2.456215 3.936299 2.770934 4.756268 1.433592 4.262679 2.437750 4.880094 6.143147 0.000000 4.075979 4.487648 4.935338 2.868028 4.338327 2.416198 4.753654 2.490010 3.844581 1.416235 5.536376 6.146947 1.405615 0.000000 1.400578 6.200591 1.257084 2.582857 3.344072 3.858549 4.689251 1.495488 4.986876 4.367306 3.527604 5.828569 2.504392 3.821610 0.000000 6.312125 5.220619 4.198750 3.909498 2.439190 4.737544 2.782869 4.877165 4.262470 6.123229 1.421279 2.447635 6.237495 6.769451 4.933842 0.000000 7.321647 4.528056 5.380252 4.328476 2.849661 4.749117 2.420973 5.550368 3.849678 6.136612 2.477892 1.416846 6.779227 7.038704 5.924438 1.414229 0.000000 1.493307 8.628820 2.734883 5.030018 5.739728 6.225462 7.123990 3.779394 7.433606 6.476771 5.624699 8.192631 4.164451 5.561641 2.460879 6.925754 8.100474 0.000000 2.497052 9.239301 3.341078 5.693666 6.330355 6.879932 7.703866 4.510573 8.050935 7.137710 6.137335 8.724340 4.883555 6.234192 3.248424 7.375559 8.573875 1.535286 0.000000 3.863887 10.706223 4.489994 7.129517 7.636860 8.368216 9.041809 5.980913 9.496045 8.661832 7.255227 9.972692 6.381332 7.743397 4.626839 8.384965 9.671574 2.538809 1.545052 0.000000 6.058868 2.862473 6.341482 3.477790 4.517881 2.160659 4.227765 3.969440 2.838195 1.095041 5.918608 5.436565 3.444836 2.203367 5.462302 6.831127 6.645041 7.547364 8.191103 9.720969 0.000000 4.249612 5.782539 2.029478 2.996593 2.174167 4.306949 3.440489 3.354937 4.565145 5.495847 1.090084 3.955072 4.788147 5.688643 2.935766 2.189983 3.463907 4.744642 5.233333 6.258179 6.444605 0.000000 8.148141 2.935622 6.639040 4.543328 3.472147 4.259818 2.166645 5.962114 2.869472 5.455476 3.959777 1.095062 6.862417 6.670680 6.809247 3.452472 2.200198 9.209931 9.744520 11.023849 5.608915 5.049837 0.000000 2.225351 6.276995 3.907764 3.433373 4.853591 3.863045 5.787166 2.166377 5.353340 3.429537 5.635575 7.157723 1.092160 2.168284 2.652532 7.036175 7.701344 3.611417 4.328252 5.769326 4.355908 5.363719 7.916844 0.000000 4.663016 5.227793 5.854701 3.962288 5.430575 3.416852 5.786153 3.473285 4.761017 2.187147 6.627842 7.166364 2.169063 1.094459 4.673405 7.863347 8.106857 6.096760 6.736907 8.211711 2.556637 6.748879 7.623240 2.495578 0.000000 6.754897 6.309928 4.500402 4.830373 3.426562 5.772319 3.878799 5.634765 5.357143 7.142747 2.172532 3.438019 7.042382 7.697096 5.435628 1.095933 2.173385 7.152510 7.532396 8.372163 7.890731 2.507225 4.359342 7.752236 8.790528 0.000000 8.361715 5.275702 6.344000 5.421983 3.944751 5.784873 3.419888 6.642094 4.768614 7.158316 3.464461 2.184535 7.873954 8.108261 6.966309 2.179633 1.095240 9.073662 9.513029 10.542543 7.599615 4.361253 2.545964 8.795461 9.168423 2.500941 0.000000 2.055824 9.279185 3.721654 5.752204 6.585527 6.839543 7.932362 4.423943 8.125133 6.921748 6.559661 9.050516 4.530560 5.867275 3.282260 7.874782 9.019930 1.102780 2.196612 2.816545 7.953421 5.712566 10.043428 3.784571 6.244897 8.120909 10.005479 0.000000 2.124300 8.691199 2.397981 5.086859 5.541153 6.393268 6.958384 4.024410 7.458836 6.840234 5.199029 7.901872 4.695061 6.089839 2.578921 6.401079 7.652899 1.104797 2.189627 2.819891 7.927680 4.233227 8.954239 4.328704 6.741970 6.506107 8.568009 1.811812 0.000000 2.698651 9.296666 4.011872 5.880545 6.707144 6.910508 8.007414 4.623234 8.172232 6.974280 6.713199 9.116791 4.699200 5.953748 3.622088 8.004253 9.110808 2.167048 1.106335 2.187398 7.973975 5.911957 10.086739 4.016141 6.312043 8.266621 10.088535 2.530981 3.093741 0.000000 2.757644 8.735767 2.858617 5.257454 5.716223 6.492445 7.074398 4.263280 7.536895 6.911100 5.425403 8.010190 4.870114 6.185368 3.021789 6.594372 7.793988 2.164942 1.105251 2.185253 7.965448 4.532995 9.034752 4.537550 6.811772 6.721843 8.699373 3.096501 2.508504 1.783267 0.000000 4.171637 11.307193 5.194551 7.720331 8.349063 8.903937 9.752583 6.472344 10.114313 9.072597 8.049651 10.745779 6.695785 8.038733 5.167174 9.228084 10.502848 2.806791 2.204508 1.106274 10.114440 7.062417 11.788737 5.947650 8.396039 9.248608 11.400665 2.633383 3.195343 2.555963 3.113283 0.000000 4.680502 11.248169 5.190234 7.748163 8.219355 8.958653 9.593594 6.649307 10.055780 9.248506 7.817406 10.489958 7.032556 8.348586 5.361601 8.893148 10.166614 3.501218 2.193117 1.104208 10.286031 6.842300 11.529072 6.436799 8.795107 8.847651 11.007981 3.826195 3.828871 2.526729 2.531128 1.784861 0.000000 4.213258 10.847477 4.365310 7.255041 7.573207 8.581346 8.998930 6.219715 9.605243 9.022567 7.008745 9.820473 6.816957 8.211263 4.766092 8.032184 9.379375 2.812222 2.202682 1.105852 10.105926 5.953587 10.898083 6.312837 8.777904 7.894563 10.187558 3.192018 2.642547 3.113633 2.544621 1.788717 1.784315 0.000000 0.5693817 0.2068519 0.1550001 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= 219 220 220 220 220 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= 11026 NPrTT= 57078 LenC2= 9581 LenP2D= 30974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.18D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -880.413916669916 -880.523077994019 -0.109161324103 -880.612046338029 -0.088968344010 -880.067247888854 0.544798449176 -880.707463576876 -0.640215688022 -880.752455815024 -0.044992238149 -880.754276376172 -0.001820561148 -880.754348854372 -0.000072478199 -880.754368816278 -0.000019961907 -880.754371758000 -0.000002941722 -880.754339423727 0.000032334273 -880.754339744674 -0.000000320947 -880.754339621655 0.000000123019 -880.754339901096 -0.000000279440 -880.754339909997 -0.000000008901 -880.754339910352 -0.000000000355 -880.754339910499 -0.000000000147 -880.754339910539 -0.000000000040 -880.754339910569 -0.000000000030 -880.754339911 19 8.774866957298e+02 -4.928537731137e+03 1.732827039460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54485828e+00 -4.84004142e-02 1.43519392e-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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002202204 0.018798177 0.006389358 -0.082198589 0.026503798 0.015997169 0.002636619 -0.061444255 -0.032939017 -0.017967974 -0.003818695 0.000265709 -0.010726229 0.012979262 0.003025710 0.002715048 -0.012536320 -0.001644903 0.009918641 0.012570570 -0.000704340 0.009086229 0.003927186 -0.002013675 0.077020911 -0.026242940 -0.014807398 -0.004805803 0.012397731 0.002053300 0.016703094 -0.015741305 -0.003363488 -0.010256550 -0.010326301 0.000852105 0.014521739 0.001403704 -0.001415113 -0.007502508 0.011940296 0.001957499 -0.002660543 0.049406243 0.023650650 0.012881170 -0.004137510 -0.002130479 -0.015952474 -0.005881211 0.002314850 0.001595317 0.005230233 0.001341813 -0.003994679 -0.004265749 0.003103953 0.005061945 -0.004963348 0.002864258 -0.002259255 0.000047115 0.000397609 -0.004570318 0.000847936 -0.000278251 -0.003081213 0.000923129 0.000592094 -0.002120181 -0.001427906 0.000321899 0.001282888 0.003452685 -0.000096074 0.000976172 -0.002986756 -0.000501448 -0.001525351 -0.004009747 -0.000207128 0.005992381 -0.004944701 -0.000007961 0.002417703 -0.002009828 0.000062526 0.001533432 0.002199437 -0.002263129 0.002048730 0.002212712 -0.001703663 0.003311680 0.005531761 0.000689226 0.000891790 -0.003301251 0.003636988 0.001228383 -0.002334154 -0.005440651 0.082198589 0.016037621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -880.769870232864 -880.769963375191 -0.000093142327 -880.769963654503 -0.000000279312 -880.770091370671 -0.000127716168 -880.770090707074 0.000000663597 -880.770091822683 -0.000001115609 -880.770091837208 -0.000000014525 -880.770091928039 -0.000000090830 -880.770091930362 -0.000000002324 -880.770091930548 -0.000000000186 -880.770091930567 -0.000000000019 -880.770091930572 -0.000000000005 -880.770091931 12 8.764499965362e+02 -4.879322212264e+03 1.708894900865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 O O O O O V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 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1.13239 0.85929 0.94760 0.90536 0.97507 1.19093 1.25207 0.17340 0.38099 0.47417 1.13255 0.85912 0.97967 0.86208 1.09941 1.30187 0.95710 0.23972 0.38141 0.34593 1.13250 0.85918 0.96974 0.87044 1.30812 1.04897 1.02938 0.45571 0.20760 0.39182 1.17439 0.81364 0.75201 0.51315 0.92485 0.90573 0.74763 -0.11748 -0.10638 0.19783 1.17436 0.81372 0.75168 0.47696 0.91128 0.90941 0.77358 -0.18453 -0.10640 0.21180 1.17432 0.81374 0.74974 0.47550 0.90100 0.92878 0.78905 -0.17044 -0.08861 0.23164 1.17432 0.81373 0.74943 0.47811 0.91880 0.91235 0.78868 -0.24593 -0.01450 0.23322 1.17432 0.81381 0.74664 0.50718 0.89040 0.91097 0.81040 -0.08606 -0.11154 0.23017 1.17458 0.81362 0.78845 0.34998 0.87762 0.92299 0.68338 0.13481 0.39827 0.18164 1.17440 0.81396 0.75696 0.58282 0.95092 0.93351 0.72173 0.18019 0.10612 0.20581 1.17439 0.81393 0.75583 0.58010 0.98506 0.89905 0.72834 0.22960 -0.02226 0.21757 1.17439 0.81397 0.75409 0.58419 0.95996 0.91487 0.73547 0.19353 0.08321 0.21266 1.17442 0.81394 0.75775 0.57016 0.96671 0.90781 0.72294 0.13722 0.05563 0.21643 1.17439 0.81412 0.75360 0.53426 0.91102 0.94239 0.75955 -0.05690 0.15451 0.24253 1.17460 0.81373 0.80004 0.26337 0.86130 0.85226 0.73353 0.06632 0.07951 0.17002 1.17444 0.81408 0.75766 0.53731 0.91854 0.93658 0.73768 -0.01452 0.13918 0.24107 1.17442 0.81413 0.75621 0.53677 0.92152 0.92883 0.75101 0.01466 0.08924 0.23893 1.17446 0.81413 0.75155 0.61205 0.70716 0.93116 0.93213 0.04243 0.17312 0.12185 1.17428 0.81431 0.72791 0.59900 0.87707 0.92284 0.86530 0.09793 0.17367 0.11110 1.17425 0.81440 0.72377 0.68856 0.86827 0.91237 0.92382 0.14219 0.20189 0.22940 0.51141 0.20128 0.50575 0.16539 0.51229 0.20650 0.51111 0.20909 0.51461 0.24398 0.51524 0.25295 0.51506 0.24843 0.51535 0.26468 0.50961 0.26293 0.51225 0.27499 0.51214 0.25247 0.51042 0.27977 0.51004 0.26299 0.50982 0.27248 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 C C C C H H H H H H H H H H H H H H -0.291269 -0.158854 -0.273446 0.194630 0.268126 0.195258 0.191804 0.113693 -0.325337 -0.426401 -0.361608 -0.426333 -0.323003 -0.229455 0.185311 -0.242011 -0.225714 -0.260029 -0.363412 -0.678924 0.287313 0.328867 0.281210 0.279798 0.241412 0.231807 0.236510 0.219970 0.227462 0.212756 0.235389 0.209814 0.226967 0.217699 0.00000 1.66417444e+00 -5.97543186e-02 2.51351618e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2299 -0.1519 0.0064 4.2326 -112.4727 -100.6770 -118.1851 9.4052 2.1579 2.2366 -2.0278 9.7679 -7.7402 9.4052 2.1579 2.2366 119.6357 38.5649 -21.3386 -38.4642 -22.9173 -12.3782 0.3890 16.7594 -9.2027 -4.2353 -6276.7323 -2085.8650 -275.6826 -1.9970 -128.8622 -160.3863 -54.8144 -182.1465 -139.2834 -1385.9933 -1102.3741 -488.4278 -45.3559 -51.9938 -97.5381 0 -880.7700919 4.978E-9 4.495E-6 -1.5075838,7.2622125,-5.7546288,6.992524,1.6043658,1.662824 C01 [X(C17H14O3)] 1.6641744 -0.0597543 0.0025135 @ -0.000002553 0.000005532 0.000005348 0.000001797 -0.000003161 -0.000000129 -0.000002466 -0.000016450 -0.000001108 -0.000002740 -0.000003361 0.000003318 -0.000005531 0.000003285 -0.000001161 0.000011158 -0.000002628 -0.000000683 0.000009589 -0.000008244 -0.000001434 -0.000006950 0.000004075 -0.000001668 -0.000015916 0.000003931 0.000002248 -0.000010605 -0.000003737 -0.000001296 0.000005999 -0.000001317 0.000001442 -0.000001631 0.000004378 0.000002349 0.000000149 0.000004257 0.000001258 0.000003793 0.000003219 -0.000001625 0.000014169 0.000010188 -0.000002659 -0.000000167 -0.000005575 0.000001148 0.000001957 -0.000008928 0.000000614 -0.000002661 0.000007064 -0.000005162 0.000006398 0.000002451 -0.000002022 -0.000004750 0.000002725 0.000002230 -0.000001463 -0.000000074 -0.000000019 -0.000000238 -0.000001630 0.000000198 -0.000000698 -0.000004475 0.000000857 -0.000000860 -0.000001245 -0.000001784 -0.000003056 0.000000819 -0.000000691 0.000004379 -0.000001218 0.000001554 -0.000000423 -0.000002328 0.000001495 0.000000467 -0.000001091 -0.000001643 0.000000222 0.000000051 0.000000237 -0.000001219 0.000002634 0.000000743 -0.000000967 0.000000803 -0.000000254 0.000002302 0.000005123 -0.000002759 0.000001248 0.000004477 0.000002072 0.000001265 0.000000451 -0.000001015 252.18009999999987 AuxInfo=1/0/N:20,19,16,17,14,11,12,10,13,18,5,7,6,8,4,9,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s6s7;s6;s5;s7;s8;s10s13;s1s3s8;s11;s12s16;s1;s18;s19;s10;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000272062 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:20,19,16,17,14,11,12,10,13,18,5,7,6,8,4,9,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s6s7;s6;s5;s7;s8;s10s13;s1s3s8;s11;s12s16;s1;s18;s19;s10;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8212.inp" -scrdir="/scratch/" chk=000272062-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 000272062 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 12 12 12 12 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 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 0 0 0 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 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 0.000042 0.092723 0.027108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.417069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1413.2071963693 228 536 228 70 70 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 0 252.18009999999987 AuxInfo=1/0/N:20,19,16,17,14,11,12,10,13,18,5,7,6,8,4,9,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s6s7;s6;s5;s7;s8;s10s13;s1s3s8;s11;s12s16;s1;s18;s19;s10;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.274782 0.000000 2.319187 6.586324 0.000000 3.750710 3.622318 3.059033 0.000000 4.705642 3.615466 3.238440 1.506859 0.000000 4.829603 2.473908 4.478995 1.435029 2.366708 0.000000 6.002508 2.479154 4.671007 2.382142 1.433462 2.376420 0.000000 2.395896 4.880668 2.465213 1.427164 2.714298 2.447568 3.796288 0.000000 6.122154 1.263174 5.326422 2.404851 2.391009 1.500732 1.492242 3.736407 0.000000 4.993856 3.086600 5.263496 2.499702 3.718601 1.398689 3.738843 2.874955 2.586379 0.000000 4.915891 4.874131 2.902603 2.678514 1.410594 3.760102 2.444598 3.489242 3.714438 5.077538 0.000000 7.193343 3.130659 5.581122 3.728710 2.488377 3.749554 1.402213 5.108912 2.598603 5.074084 2.865043 0.000000 2.675386 5.191745 3.696067 2.456216 3.936299 2.770934 4.756269 1.433593 4.262679 2.437750 4.880094 6.143148 0.000000 4.075980 4.487648 4.935338 2.868029 4.338327 2.416198 4.753654 2.490011 3.844581 1.416235 5.536376 6.146947 1.405616 0.000000 1.400579 6.200592 1.257084 2.582857 3.344072 3.858549 4.689251 1.495488 4.986877 4.367306 3.527604 5.828569 2.504392 3.821611 0.000000 6.312125 5.220619 4.198751 3.909498 2.439191 4.737545 2.782869 4.877165 4.262471 6.123229 1.421279 2.447634 6.237496 6.769451 4.933842 0.000000 7.321647 4.528056 5.380252 4.328476 2.849662 4.749117 2.420973 5.550369 3.849678 6.136612 2.477893 1.416846 6.779228 7.038704 5.924439 1.414229 0.000000 1.493307 8.628821 2.734883 5.030018 5.739729 6.225462 7.123991 3.779393 7.433606 6.476770 5.624699 8.192632 4.164451 5.561641 2.460880 6.925755 8.100475 0.000000 2.497051 9.239301 3.341078 5.693666 6.330355 6.879932 7.703866 4.510572 8.050935 7.137709 6.137334 8.724339 4.883555 6.234193 3.248424 7.375559 8.573875 1.535286 0.000000 3.863886 10.706223 4.489994 7.129516 7.636860 8.368215 9.041809 5.980912 9.496044 8.661831 7.255226 9.972692 6.381332 7.743397 4.626839 8.384965 9.671574 2.538809 1.545052 0.000000 6.058868 2.862474 6.341481 3.477790 4.517880 2.160659 4.227764 3.969440 2.838194 1.095041 5.918608 5.436565 3.444836 2.203367 5.462302 6.831127 6.645041 7.547364 8.191103 9.720969 0.000000 4.249612 5.782539 2.029478 2.996592 2.174167 4.306950 3.440489 3.354937 4.565145 5.495846 1.090083 3.955072 4.788147 5.688644 2.935766 2.189983 3.463907 4.744643 5.233333 6.258180 6.444605 0.000000 8.148141 2.935622 6.639040 4.543328 3.472147 4.259819 2.166645 5.962114 2.869472 5.455476 3.959778 1.095062 6.862418 6.670680 6.809247 3.452471 2.200198 9.209931 9.744520 11.023849 5.608915 5.049837 0.000000 2.225351 6.276996 3.907764 3.433373 4.853591 3.863045 5.787167 2.166377 5.353341 3.429537 5.635575 7.157724 1.092160 2.168285 2.652532 7.036176 7.701345 3.611416 4.328251 5.769326 4.355908 5.363719 7.916844 0.000000 4.663016 5.227794 5.854700 3.962288 5.430575 3.416853 5.786154 3.473286 4.761017 2.187148 6.627842 7.166365 2.169063 1.094459 4.673406 7.863348 8.106857 6.096760 6.736907 8.211711 2.556638 6.748880 7.623241 2.495578 0.000000 6.754897 6.309928 4.500402 4.830373 3.426563 5.772319 3.878799 5.634765 5.357143 7.142746 2.172532 3.438019 7.042382 7.697096 5.435628 1.095933 2.173385 7.152510 7.532396 8.372163 7.890731 2.507225 4.359342 7.752236 8.790529 0.000000 8.361715 5.275702 6.344000 5.421983 3.944751 5.784874 3.419888 6.642094 4.768614 7.158316 3.464461 2.184535 7.873954 8.108261 6.966308 2.179633 1.095240 9.073662 9.513029 10.542542 7.599615 4.361252 2.545964 8.795461 9.168424 2.500941 0.000000 2.055823 9.279185 3.721654 5.752204 6.585527 6.839542 7.932362 4.423942 8.125133 6.921748 6.559660 9.050516 4.530560 5.867275 3.282260 7.874782 9.019930 1.102779 2.196612 2.816545 7.953421 5.712566 10.043428 3.784570 6.244897 8.120909 10.005478 0.000000 2.124300 8.691199 2.397981 5.086859 5.541153 6.393267 6.958384 4.024409 7.458836 6.840234 5.199028 7.901872 4.695061 6.089840 2.578921 6.401079 7.652898 1.104798 2.189627 2.819891 7.927680 4.233227 8.954239 4.328704 6.741970 6.506106 8.568009 1.811811 0.000000 2.698651 9.296667 4.011872 5.880544 6.707145 6.910508 8.007414 4.623234 8.172232 6.974279 6.713199 9.116791 4.699200 5.953749 3.622088 8.004254 9.110808 2.167049 1.106336 2.187399 7.973975 5.911957 10.086739 4.016140 6.312043 8.266622 10.088535 2.530981 3.093741 0.000000 2.757643 8.735767 2.858618 5.257454 5.716223 6.492445 7.074398 4.263280 7.536895 6.911099 5.425403 8.010190 4.870115 6.185368 3.021789 6.594373 7.793988 2.164942 1.105250 2.185253 7.965448 4.532995 9.034752 4.537549 6.811772 6.721844 8.699373 3.096500 2.508503 1.783268 0.000000 4.171636 11.307193 5.194551 7.720330 8.349063 8.903937 9.752583 6.472343 10.114313 9.072596 8.049651 10.745779 6.695784 8.038733 5.167173 9.228084 10.502848 2.806791 2.204509 1.106274 10.114440 7.062417 11.788737 5.947649 8.396039 9.248608 11.400665 2.633382 3.195343 2.555963 3.113282 0.000000 4.680502 11.248169 5.190235 7.748163 8.219356 8.958653 9.593594 6.649307 10.055780 9.248505 7.817406 10.489959 7.032556 8.348586 5.361601 8.893148 10.166614 3.501219 2.193118 1.104208 10.286031 6.842300 11.529072 6.436799 8.795107 8.847651 11.007981 3.826195 3.828871 2.526730 2.531128 1.784861 0.000000 4.213258 10.847477 4.365311 7.255041 7.573207 8.581346 8.998930 6.219714 9.605243 9.022566 7.008745 9.820473 6.816957 8.211264 4.766092 8.032184 9.379375 2.812223 2.202682 1.105853 10.105926 5.953587 10.898083 6.312836 8.777904 7.894562 10.187557 3.192018 2.642547 3.113633 2.544621 1.788717 1.784315 0.000000 C17H14O3 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 0 252.18009999999987 AuxInfo=1/0/N:20,19,16,17,14,11,12,10,13,18,5,7,6,8,4,9,15,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:34OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s6s7;s6;s5;s7;s8;s10s13;s1s3s8;s11;s12s16;s1;s18;s19;s10;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5693816 0.2068519 0.1550001 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= 11026 NPrTT= 57078 LenC2= 9581 LenP2D= 30974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.18D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -880.437184087347 -880.532767144417 -0.095583057070 -880.592563133379 -0.059795988961 -880.168404627724 0.424158505655 -880.741052326165 -0.572647698441 -880.766866422557 -0.025814096392 -880.769817077362 -0.002950654805 -880.769985098010 -0.000168020648 -880.769998727317 -0.000013629307 -880.770001556931 -0.000002829614 -880.770052975024 -0.000051418093 -880.770052514491 0.000000460533 -880.770053230730 -0.000000716239 -880.770053256254 -0.000000025523 -880.770053292655 -0.000000036402 -880.770053293691 -0.000000001036 -880.770053293813 -0.000000000122 -880.770053293804 0.000000000009 -880.770053293833 -0.000000000029 -880.770053294 19 8.764501749559e+02 -4.879322477584e+03 1.708895052965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789242. 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= 26106 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= 1.11D-14 1.00D-09 XBig12= 7.68D+02 1.54D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.73D+02 3.19D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.01D+00 1.20D-01. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.77D-04 2.37D-03. 79 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.08D-07 2.72D-05. 14 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.58D-11 4.51D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 4.02D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.693 16.750 251.465 -10.077 4.007 89.394 526.934 19.063 564.414 -34.539 14.191 139.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2589.900S 2018-03-15T03:05:33.000+01:00 -18.81162 -18.76846 -18.76395 -10.04089 -9.99220 -9.95952 -9.94941 -9.94670 -9.93414 -9.93007 -9.92871 -9.92570 -9.92559 -9.92158 -9.92052 -9.91995 -9.91965 -9.91081 -9.90639 -9.89638 -1.01476 -0.95414 -0.93632 -0.82360 -0.78805 -0.74272 -0.72964 -0.71190 -0.69089 -0.66940 -0.64454 -0.61376 -0.59413 -0.56510 -0.55023 -0.54029 -0.51865 -0.50002 -0.47195 -0.46927 -0.44665 -0.43890 -0.42662 -0.41616 -0.41569 -0.40471 -0.39937 -0.39448 -0.39152 -0.38407 -0.37472 -0.37022 -0.36754 -0.34477 -0.33912 -0.33639 -0.33073 -0.32746 -0.32315 -0.31965 -0.30871 -0.30855 -0.29496 -0.27404 -0.26207 -0.24854 -0.23897 -0.23639 -0.21728 -0.21053 -0.12436 -0.10215 -0.05584 -0.02491 -0.01175 0.01864 0.03970 0.08706 0.09406 0.10057 0.10139 0.10706 0.11069 0.12062 0.12151 0.12468 0.12674 0.13497 0.14250 0.15606 0.16022 0.16713 0.17028 0.17503 0.17819 0.18529 0.18771 0.19279 0.20140 0.20501 0.21219 0.23064 0.23495 0.23830 0.24136 0.25173 0.25717 0.26110 0.26426 0.26798 0.27160 0.27601 0.28443 0.29023 0.29393 0.30019 0.30664 0.30929 0.31679 0.32938 0.33626 0.33954 0.34449 0.35234 0.35396 0.35651 0.36614 0.36841 0.37028 0.37104 0.37280 0.37809 0.39052 0.40038 0.40099 0.41705 0.41990 0.42661 0.43639 0.43953 0.44190 0.44957 0.46515 0.47097 0.47893 0.51498 0.51568 0.52548 0.52852 0.54243 0.54604 0.56109 0.57215 0.58042 0.59092 0.60458 0.61975 0.62948 0.65433 0.66119 0.67658 0.72966 0.74244 0.76948 0.77455 0.78161 0.80724 0.81107 0.82165 0.82953 0.85012 0.86434 0.88157 0.91869 0.92598 0.93564 0.93760 0.95804 0.96409 0.97935 0.99016 1.00788 1.02935 1.03260 1.03928 1.04333 1.06238 1.08007 1.09378 1.11014 1.13558 1.13981 1.16277 1.16504 1.18707 1.20313 1.20572 1.23487 1.24393 1.27273 1.32582 1.33686 1.41924 1.45248 1.48654 1.69934 1.72298 1.79338 22.23434 22.44061 22.47721 22.50545 22.52028 22.57518 22.58118 22.59837 22.60456 22.62017 22.64011 22.68127 22.69968 22.70794 22.73512 22.78663 22.78956 41.51508 41.54790 41.56423 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 C C C C H H H H H H H H H H H H H H -0.291295 -0.158827 -0.273480 0.194830 0.268381 0.195324 0.191945 0.113462 -0.325511 -0.426438 -0.361636 -0.426373 -0.323062 -0.229503 0.185346 -0.242032 -0.225714 -0.259911 -0.363392 -0.678923 0.287350 0.328792 0.281194 0.279808 0.241434 0.231808 0.236496 0.219944 0.227422 0.212737 0.235372 0.209804 0.226961 0.217688 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 18 19 20 O O O C C C C C C C C C C C C C C C C C -0.291295 -0.158827 -0.273480 0.194830 0.268381 0.195324 0.191945 0.113462 -0.325511 -0.139088 -0.032844 -0.145178 -0.043254 0.011931 0.185346 -0.010224 0.010781 0.187456 0.084716 -0.024470 0.00000 1.64461167e+00 -2.50576623e-01 -7.06483193e-02 2.73693441e+02 1.67497364e+01 2.51465474e+02 -1.00772642e+01 4.00709345e+00 8.93939940e+01 -6.4266 -3.4147 0.0003 0.0007 0.0008 6.9668 10.6629 36.3886 51.0775 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 9.7067 36.3176 51.0542 71.2790 80.1945 115.2456 144.3495 151.6471 183.7464 213.0631 216.6202 241.5302 269.6584 275.7961 296.6975 323.6274 371.1453 415.3135 444.8388 457.3384 472.7159 487.6080 535.3175 563.8755 577.2467 626.6908 664.8123 668.0366 719.4141 728.8410 759.2036 759.8526 764.9353 793.8150 802.2769 810.7317 865.4592 877.8932 890.9412 915.8962 923.4647 964.5785 967.2106 987.2772 992.4769 1005.8651 1018.7853 1027.3002 1046.9644 1059.6611 1087.3283 1100.5819 1122.7372 1159.9690 1167.5045 1173.4552 1190.0513 1205.2538 1234.5142 1249.8772 1254.9401 1291.8630 1294.1374 1308.2173 1367.3234 1373.3394 1391.3462 1392.6454 1427.3055 1450.2712 1451.4685 1457.6687 1468.2196 1475.9185 1479.1140 1487.4862 1568.9737 1588.8767 1605.5400 1613.4741 1617.6586 1634.9057 2979.3993 3002.0185 3023.6273 3050.4090 3076.2890 3084.6819 3104.6302 3133.1204 3144.8312 3147.5616 3162.4415 3164.5578 3189.3892 3199.8620 4.2182 4.5710 4.1446 4.9018 2.0671 4.5260 3.8831 6.8571 4.5550 3.4159 1.2954 4.5590 4.1325 8.7721 4.3337 4.1144 6.5004 3.7247 4.0234 5.1720 7.4814 5.1152 7.2526 3.1682 6.7335 7.1419 6.6129 5.8265 3.9430 5.0693 1.4243 1.5092 3.1169 1.7116 4.7553 3.1474 2.8158 2.2917 1.3050 3.8058 1.4397 5.6683 1.4737 1.4229 7.0879 1.3878 1.3601 2.0674 3.0304 2.9612 1.8431 3.0547 2.2903 1.7000 1.2688 1.4981 2.1340 2.1228 2.0897 1.3429 3.1958 1.1051 1.5473 1.3212 1.9011 3.2325 2.4000 1.2059 2.8270 2.1396 1.2888 2.6685 4.0373 1.0502 1.0445 1.0823 7.4478 7.2908 7.7676 7.7999 8.9302 10.4455 1.0360 1.0604 1.0576 1.1008 1.1020 1.0990 1.1085 1.0864 1.0880 1.0918 1.0954 1.0991 1.0950 1.0943 0.0002 0.0036 0.0064 0.0147 0.0078 0.0354 0.0477 0.0929 0.0906 0.0914 0.0358 0.1567 0.1770 0.3931 0.2248 0.2539 0.5276 0.3785 0.4691 0.6374 0.9850 0.7166 1.2245 0.5935 1.3219 1.6526 1.7220 1.5320 1.2024 1.5866 0.4837 0.5134 1.0745 0.6354 1.8033 1.2189 1.2426 1.0406 0.6103 1.8810 0.7234 3.1072 0.8123 0.8172 4.1135 0.8273 0.8317 1.2855 1.9571 1.9591 1.2839 2.1800 1.7010 1.3477 1.0190 1.2154 1.7807 1.8168 1.8764 1.2361 2.9654 1.0866 1.5268 1.3323 2.0941 3.5921 2.7374 1.3780 3.3932 2.6515 1.5997 3.3407 5.1277 1.3478 1.3464 1.4110 10.8021 10.8444 11.7973 11.9636 13.7684 16.4500 5.4182 5.6304 5.6969 6.0350 6.1444 6.1614 6.2951 6.2832 6.3396 6.3731 6.4547 6.4853 6.5629 6.6015 0.2837 0.1160 1.1675 5.2850 0.0094 0.9800 0.6064 0.1124 0.5246 0.8443 0.6470 0.1790 1.2062 8.4670 2.0591 20.9610 0.4698 0.9024 5.8890 2.5925 3.8834 2.3970 1.7677 0.0519 2.2680 0.5808 3.1511 12.2889 2.6883 5.0648 128.6600 12.6604 4.1207 0.0363 13.3495 0.4934 18.7151 13.8534 8.0511 11.9091 0.2217 75.2686 3.9769 4.6831 1.8946 1.8254 3.1207 19.4920 13.8387 221.5926 18.4057 213.8529 1.4279 32.7488 7.2699 8.1855 51.6750 26.1419 225.9129 6.6225 33.0714 1.6829 9.0721 8.8235 0.2122 8.5641 21.2098 9.8777 57.5583 7.9428 13.5774 37.3155 11.5376 4.8388 11.4249 17.4479 130.3513 18.2102 68.2850 0.1962 117.1691 139.1061 38.2516 10.3511 52.7244 0.5087 30.3222 38.5083 36.3527 3.7886 1.9779 9.2136 16.5853 22.7549 5.7481 27.8863 8 8 8 6 6 6 6 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 -0.03 -0.08 -0.08 0.00 0.03 -0.07 -0.01 -0.05 0.26 -0.01 -0.02 0.04 -0.02 -0.01 0.01 0.01 0.00 0.02 -0.03 0.01 -0.04 0.00 -0.04 0.07 -0.01 0.02 -0.04 0.03 -0.01 0.03 -0.04 -0.01 0.03 -0.04 0.03 -0.09 0.02 -0.04 0.08 0.03 -0.03 0.06 -0.01 -0.06 0.10 -0.06 0.00 -0.02 -0.06 0.02 -0.08 -0.03 -0.08 -0.07 0.11 0.15 -0.08 0.11 0.15 -0.09 0.03 0.00 0.01 -0.04 -0.03 0.09 -0.04 0.04 -0.13 0.03 -0.06 0.09 0.05 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