Gaussian 09 GINC-KIMIK2068 CBGUSER 000030273 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:15,13,14,10,16,17,6,11,12,4,5,7,9,8,3,2,1/E:(2,3)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:38OO1NCCCC3C3C3CC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;;;s1s7;s2s6s7;s6;s7;s8;s3;s3;s10;s11;s12s16;s4;s4;s5;s5;s6;s6;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9286.inp" -scrdir="/scratch/" chk=000030273.chk nprocshared=4 mem=3GB #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 000030273 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 5 8 9 4 13 14 5 18 19 20 21 9 10 22 23 8 9 11 12 15 24 25 16 26 17 27 28 29 30 31 32 33 34 35 36 17 37 38 1.4259 1.363 1.2289 1.4553 1.4649 1.4649 1.5203 1.0974 1.0973 1.0972 1.0959 1.5212 1.5288 1.0954 1.0956 1.3764 1.4927 1.3776 1.3948 1.52 1.096 1.0959 1.3949 1.0851 1.395 1.0859 1.0961 1.0971 1.0941 1.096 1.0958 1.0957 1.0933 1.095 1.0948 1.3948 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 4 4 13 3 3 3 5 5 18 1 1 1 4 4 20 9 9 9 10 10 22 8 8 9 1 1 7 2 2 6 6 6 6 15 15 24 7 7 16 8 8 17 3 3 3 28 28 29 3 3 3 31 31 32 10 10 10 34 34 35 11 11 17 12 12 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 13 14 14 5 18 19 18 19 19 4 20 21 20 21 21 10 22 23 22 23 23 9 11 11 7 12 12 6 7 7 15 24 25 24 25 25 16 26 26 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 37 37 16 38 38 117.0136 110.7157 110.7173 110.177 110.6684 108.8324 111.7219 108.3316 109.5474 107.6285 108.7512 107.7053 113.9306 108.3341 110.6879 107.2464 112.2024 108.0201 110.0596 109.5648 108.3647 108.5685 119.5932 122.6219 117.7849 122.1935 119.0983 118.7082 122.0793 119.2193 118.7014 111.5047 110.449 109.0012 109.3648 109.2508 107.1632 118.6786 122.9229 118.3858 119.9913 122.6363 117.3312 112.4855 110.2228 112.0922 107.5712 109.3957 104.6925 112.1666 110.5376 110.5733 108.3966 108.4411 106.5284 112.094 109.8946 111.1535 107.3751 108.3341 107.8221 119.9951 120.0233 119.9804 120.005 120.0318 119.9604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 13 13 13 14 14 14 4 4 4 14 14 14 4 4 4 13 13 13 3 3 3 18 18 18 19 19 19 10 10 22 22 23 23 9 9 9 22 22 22 23 23 23 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 6 6 6 24 24 24 25 25 25 7 7 26 26 8 8 27 27 11 11 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 5 5 5 8 8 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 20 21 7 12 5 18 19 5 18 19 28 29 30 28 29 30 31 32 33 31 32 33 1 20 21 1 20 21 1 20 21 2 7 2 7 2 7 15 24 25 15 24 25 15 24 25 1 12 1 12 2 6 2 6 16 26 16 26 17 27 17 27 34 35 36 34 35 36 34 35 36 17 37 17 37 16 38 16 38 12 38 12 38 149.0827 -93.7184 25.1085 -149.9963 29.9956 -58.2352 -177.1707 64.124 179.2656 60.33 -58.3753 -51.3679 -171.4124 72.4049 71.4457 -48.5988 -164.7815 62.338 -58.7623 -176.4797 -60.4746 178.4251 60.7077 -60.7357 -177.5331 65.1442 58.5025 -58.2949 -175.6176 175.6436 58.8462 -58.4765 30.5534 -149.42 -90.3184 89.7082 151.3042 -28.6691 61.339 -60.4824 -177.9657 -178.6843 59.4943 -57.989 -60.3857 177.7929 60.3096 0.0009 -179.991 -179.9932 0.0148 -29.97 150.0041 150.0244 -30.0014 -0.0048 178.6749 -179.999 -1.3193 179.9931 2.3945 -0.0147 -177.6133 -65.6745 175.0078 55.7307 56.772 -62.5457 178.1772 173.7764 54.4588 -64.8183 -0.0055 179.5884 -178.7457 0.8481 0.0049 -179.3919 177.7287 -1.6681 0.0053 179.4025 -179.5887 -0.1915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9675 LenP2D= 31245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.87D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 81 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00332 0.00375 0.00436 0.00460 0.00477 0.00586 0.00702 0.00767 0.01547 0.01827 0.02068 0.02156 0.02166 0.02178 0.02208 0.02263 0.02331 0.02645 0.03265 0.03915 0.04060 0.04623 0.04986 0.05104 0.05357 0.05572 0.05619 0.05641 0.05879 0.06194 0.07058 0.07242 0.07444 0.07513 0.08455 0.09475 0.09986 0.11217 0.12126 0.12775 0.13226 0.14109 0.14947 0.15358 0.15654 0.15849 0.15992 0.16013 0.16043 0.16094 0.16136 0.16174 0.16259 0.16377 0.16554 0.17958 0.20268 0.20861 0.22038 0.22561 0.22868 0.23351 0.23826 0.24153 0.24627 0.25586 0.28796 0.29662 0.29857 0.30652 0.32618 0.32942 0.33509 0.33875 0.33902 0.34000 0.34056 0.34065 0.34107 0.34124 0.34165 0.34238 0.34321 0.34361 0.34443 0.34622 0.34731 0.34922 0.35232 0.35266 0.35380 0.35492 0.36656 0.37498 0.37818 0.39526 0.40911 0.42339 0.43918 0.44866 0.46150 0.47807 0.50125 0.51872 0.58544 0.69877 0.90491 RFO step: Lambda=-3.84557420D-08. 1 2 3 0.00168884 0.00000127 0.00000000 0.00000075 0.00000010 0.00000010 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 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.79549 2.63154 2.38771 2.79461 2.79154 2.80382 2.89356 2.11553 2.09344 2.09867 2.09262 2.90320 2.91460 2.10125 2.09210 2.71063 2.84944 2.68049 2.68114 2.91893 2.08928 2.09266 2.66729 2.06963 2.66683 2.06560 2.11770 2.08803 2.08902 2.11586 2.07873 2.08851 2.08651 2.08856 2.09221 2.66768 2.06822 2.07069 2.06768 1.96114 1.98419 1.94596 1.98520 1.97211 1.87892 1.89617 1.85767 1.86649 1.89496 1.89687 1.91664 1.92481 1.91002 1.92031 1.98846 1.84392 1.92811 1.92880 1.93341 1.83279 2.12200 2.06309 2.09677 2.03540 2.15087 2.09620 2.10909 2.12134 2.05237 1.96843 1.89661 1.90016 1.90550 1.91633 1.87439 2.12580 2.07795 2.07867 2.09731 2.10315 2.08273 1.98277 1.90626 1.92399 1.87653 1.88806 1.88322 1.96004 1.93641 1.90486 1.87676 1.88575 1.89840 1.93091 1.93782 1.94198 1.88012 1.89069 1.88012 2.08017 2.09862 2.10437 2.10347 2.08269 2.09703 3.11145 -1.07771 1.02373 -3.12558 0.05669 -2.67777 1.43295 -0.62402 1.37455 -0.79792 -2.85489 -1.13715 3.05139 0.98511 1.11379 -0.98086 -3.04713 1.21653 -0.88438 -2.97598 -1.02214 -3.12305 1.06853 -1.37897 2.82767 0.71288 0.83380 -1.24274 2.92565 2.83823 0.76169 -1.35311 0.28419 -2.88692 -1.83630 1.27577 2.47363 -0.69749 1.25795 -0.85732 -2.89373 -2.95252 1.21539 -0.82101 -0.92867 -3.04394 1.20284 0.11611 -3.06481 -3.08071 0.02155 0.70196 -2.40990 -2.38335 0.78798 -0.02864 -3.12776 3.05855 -0.04058 3.09700 -0.04470 -0.00256 3.13893 -1.06418 3.13239 1.03846 1.04603 -1.04058 -3.13452 3.09662 1.01001 -1.08392 0.01619 -3.11858 3.11530 -0.01947 -0.01042 3.13286 3.13128 -0.00862 0.00381 -3.13949 3.13856 -0.00474 -0.00005 -0.00004 -0.00005 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00000 -0.00003 0.00005 0.00006 0.00002 -0.00011 -0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00007 0.00005 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00003 0.00018 0.00015 0.00015 -0.00017 -0.00004 -0.00038 -0.00021 -0.00028 -0.00038 -0.00022 -0.00029 -0.00020 -0.00019 -0.00018 -0.00020 -0.00019 -0.00018 -0.00027 -0.00020 -0.00025 -0.00024 -0.00018 -0.00023 -0.00020 -0.00028 -0.00023 -0.00031 -0.00039 -0.00034 -0.00026 -0.00035 -0.00029 -0.00192 -0.00175 -0.00220 -0.00204 -0.00227 -0.00210 -0.00054 -0.00069 -0.00064 -0.00024 -0.00040 -0.00035 -0.00023 -0.00038 -0.00034 -0.00036 -0.00049 0.00004 -0.00008 0.00072 0.00056 0.00032 0.00015 0.00001 0.00005 0.00040 0.00044 -0.00001 -0.00003 0.00012 0.00010 0.00044 0.00050 0.00052 0.00062 0.00068 0.00070 0.00057 0.00063 0.00064 0.00003 0.00004 -0.00001 0.00001 -0.00008 0.00006 -0.00006 0.00008 0.00001 -0.00014 -0.00001 -0.00015 2.79534 2.63150 2.38763 2.79468 2.79155 2.80369 2.89354 2.11554 2.09343 2.09869 2.09262 2.90322 2.91461 2.10123 2.09211 2.71064 2.84948 2.68042 2.68109 2.91895 2.08924 2.09269 2.66731 2.06964 2.66684 2.06561 2.11771 2.08804 2.08900 2.11589 2.07875 2.08850 2.08649 2.08857 2.09220 2.66766 2.06821 2.07069 2.06769 1.96110 1.98420 1.94598 1.98522 1.97209 1.87893 1.89605 1.85773 1.86656 1.89490 1.89700 1.91662 1.92476 1.91008 1.92027 1.98848 1.84406 1.92799 1.92894 1.93321 1.83282 2.12185 2.06309 2.09694 2.03536 2.15090 2.09621 2.10923 2.12134 2.05223 1.96847 1.89670 1.90008 1.90555 1.91627 1.87435 2.12581 2.07803 2.07858 2.09731 2.10317 2.08270 1.98278 1.90629 1.92401 1.87650 1.88805 1.88319 1.96008 1.93647 1.90489 1.87665 1.88573 1.89840 1.93093 1.93784 1.94197 1.88005 1.89074 1.88010 2.08016 2.09859 2.10442 2.10346 2.08267 2.09706 3.11163 -1.07756 1.02388 -3.12575 0.05665 -2.67815 1.43274 -0.62431 1.37417 -0.79813 -2.85518 -1.13736 3.05120 0.98493 1.11358 -0.98105 -3.04732 1.21627 -0.88458 -2.97623 -1.02239 -3.12323 1.06830 -1.37917 2.82739 0.71265 0.83349 -1.24313 2.92531 2.83797 0.76134 -1.35340 0.28228 -2.88867 -1.83850 1.27373 2.47136 -0.69959 1.25741 -0.85802 -2.89437 -2.95276 1.21500 -0.82136 -0.92890 -3.04433 1.20250 0.11575 -3.06529 -3.08068 0.02147 0.70268 -2.40934 -2.38303 0.78813 -0.02863 -3.12771 3.05895 -0.04014 3.09699 -0.04473 -0.00244 3.13903 -1.06374 3.13290 1.03898 1.04665 -1.03990 -3.13381 3.09719 1.01064 -1.08328 0.01622 -3.11854 3.11529 -0.01946 -0.01050 3.13293 3.13121 -0.00854 0.00382 -3.13963 3.13855 -0.00490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.008299 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.332489e-08 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 R38 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 5 8 9 4 13 14 5 18 19 20 21 9 10 22 23 8 9 11 12 15 24 25 16 26 17 27 28 29 30 31 32 33 34 35 36 17 37 38 1.4793 1.3926 1.2635 1.4788 1.4772 1.4837 1.5312 1.1195 1.1078 1.1106 1.1074 1.5363 1.5423 1.1119 1.1071 1.4344 1.5079 1.4185 1.4188 1.5446 1.1056 1.1074 1.4115 1.0952 1.4112 1.0931 1.1206 1.1049 1.1055 1.1197 1.1 1.1052 1.1041 1.1052 1.1071 1.4117 1.0945 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 4 4 13 3 3 3 5 5 18 1 1 1 4 4 20 9 9 9 10 10 22 8 8 9 1 1 7 2 2 6 6 6 6 15 15 24 7 7 16 8 8 17 3 3 3 28 28 29 3 3 3 31 31 32 10 10 10 34 34 35 11 11 17 12 12 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 13 14 14 5 18 19 18 19 19 4 20 21 20 21 21 10 22 23 22 23 23 9 11 11 7 12 12 6 7 7 15 24 25 24 25 25 16 26 26 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 37 37 16 38 38 118.4693 112.3648 113.6857 111.4956 113.7435 112.9936 107.6541 108.6425 106.4366 106.9422 108.5729 108.6829 109.8155 110.2838 109.4361 110.0259 113.9306 105.6486 110.4723 110.5121 110.7765 105.011 121.5817 118.2064 120.136 116.6197 123.236 120.1034 120.8419 121.5439 117.5919 112.7824 108.6677 108.8714 109.1772 109.7974 107.3949 121.7996 119.0576 119.0989 120.1672 120.5015 119.3314 113.6043 109.2208 110.2365 107.5171 108.1776 107.9005 112.3019 110.9479 109.1406 107.5306 108.0456 108.7704 110.6327 111.0292 111.2671 107.7228 108.3285 107.7227 119.1849 120.2423 120.5716 120.5197 119.3295 120.1508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 13 13 13 14 14 14 4 4 4 14 14 14 4 4 4 13 13 13 3 3 3 18 18 18 19 19 19 10 10 22 22 23 23 9 9 9 22 22 22 23 23 23 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 6 6 6 24 24 24 25 25 25 7 7 26 26 8 8 27 27 11 11 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 5 5 5 8 8 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 20 21 7 12 5 18 19 5 18 19 28 29 30 28 29 30 31 32 33 31 32 33 1 20 21 1 20 21 1 20 21 2 7 2 7 2 7 15 24 25 15 24 25 15 24 25 1 12 1 12 2 6 2 6 16 26 16 26 17 27 17 27 34 35 36 34 35 36 34 35 36 17 37 17 37 16 38 16 38 12 38 12 178.2728 -61.7483 58.6554 -179.0825 3.248 -153.4247 82.1022 -35.754 78.7559 -45.7172 -163.5733 -65.1541 174.8317 56.4428 63.8153 -56.1989 -174.5878 69.7022 -50.6711 -170.5111 -58.5644 -178.9377 61.2223 -79.0093 162.0138 40.845 47.7731 -71.2038 167.6274 162.6185 43.6416 -77.5272 16.283 -165.4084 -105.2122 73.0965 141.7284 -39.963 72.0752 -49.121 -165.7985 -169.1669 69.6369 -47.0405 -53.2088 -174.4051 68.9175 6.6527 -175.6005 -176.5119 1.2349 40.2192 -138.0768 -136.556 45.148 -1.6407 -179.2076 175.242 -2.3249 177.4452 -2.5612 -0.1465 179.8472 -60.9732 179.473 59.4994 59.933 -59.6209 -179.5945 177.4232 57.8693 -62.1043 0.9277 -178.6815 178.4936 -1.1156 -0.5972 179.4999 179.4091 -0.4938 0.2183 -179.8796 179.8261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:15,13,14,10,16,17,6,11,12,4,5,7,9,8,3,2,1/E:(2,3)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:38OO1NCCCC3C3C3CC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;;;s1s7;s2s6s7;s6;s7;s8;s3;s3;s10;s11;s12s16;s4;s4;s5;s5;s6;s6;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.640578 0.000000 2.844569 4.032084 0.000000 2.395471 4.282546 1.455321 0.000000 1.425875 3.963991 2.447713 1.520341 0.000000 4.263116 2.410398 5.238725 5.914906 5.487057 0.000000 2.398184 2.351428 4.493875 4.603974 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6.922611 2.578302 3.092866 0.000000 6.046047 3.894141 7.981366 7.737505 7.455029 2.170251 4.762948 5.939111 3.505982 1.107388 5.162347 7.167108 9.079007 6.886887 2.184235 6.537422 7.417801 7.106629 8.756530 7.859936 8.119414 2.437211 2.578380 1.783450 0.000000 4.574297 3.832628 7.453940 7.012704 5.887387 2.817405 2.172673 3.441325 2.729892 4.047681 1.095201 3.911671 8.909230 6.857116 4.170257 2.166855 3.423833 6.946232 7.917891 6.107312 6.114936 3.384768 2.094240 4.804645 4.630742 0.000000 2.746302 5.116223 4.871981 4.061989 2.545288 5.953437 3.466525 2.186795 4.750699 7.293330 3.909628 1.093066 6.157592 5.380353 7.875772 3.434992 2.167401 4.611351 4.400047 2.308115 2.325387 5.918871 6.124397 7.333115 8.083593 5.004615 0.000000 4.941767 5.984277 2.182594 2.817445 4.308490 7.896384 7.145786 6.310846 6.833596 8.175361 8.532779 7.108392 1.120636 2.794319 8.941444 9.140876 8.499229 2.885020 2.863531 4.959938 4.648718 7.754844 8.872514 7.308126 8.917781 9.264200 6.810508 0.000000 5.224610 6.096992 2.116071 3.402756 4.577620 8.323354 7.299927 6.450183 7.070153 8.584514 8.614495 7.139785 1.104939 2.660523 9.071713 9.143560 8.473924 3.924311 3.544081 5.431529 4.501472 8.404668 9.227179 7.772681 9.468508 9.354652 6.817105 1.795024 0.000000 4.982172 6.615732 2.129298 2.691741 3.925125 8.606633 7.314641 6.222735 7.353540 9.123382 8.597960 6.686459 1.105459 3.407110 9.809475 8.942882 8.074499 3.341115 2.280129 4.489574 3.922026 8.505414 9.463941 8.388570 9.950410 9.465495 6.151377 1.802997 1.787122 0.000000 3.600141 3.568444 2.171615 2.863092 3.813401 5.586295 5.247652 4.843995 4.580657 5.691979 6.647273 5.998760 2.734806 1.119663 6.356853 7.531385 7.243514 2.640104 3.736849 4.720840 4.272353 5.639126 6.594235 4.816762 6.505897 7.190617 6.106075 2.611415 3.026405 3.772347 0.000000 2.366724 2.454190 2.139738 2.689265 2.885742 4.739868 3.814448 3.383443 3.415690 5.147097 5.154454 4.507957 3.408256 1.100019 5.626076 5.954875 5.675588 2.870436 3.747537 3.933742 3.116854 4.992129 5.586152 4.542734 6.119614 5.768595 4.725746 3.794201 3.681036 4.249468 1.790439 0.000000 4.027352 3.958531 2.120894 3.415830 4.091711 6.331239 5.549459 5.070407 5.078821 6.462771 6.834771 6.037745 2.701333 1.105190 6.756330 7.580014 7.223051 3.755589 4.208246 5.166860 4.071565 6.635625 7.207081 5.710902 7.429536 7.412566 6.079838 3.166882 2.439273 3.682023 1.800484 1.792728 0.000000 5.493599 2.765664 7.074302 7.285355 6.880098 2.840706 4.117302 5.270401 2.930197 2.192477 4.505175 6.436000 8.260911 5.818111 1.104136 5.822514 6.662150 7.061718 8.389541 7.597744 7.150165 3.889641 3.127053 2.520445 3.104016 4.042029 7.350609 8.417391 8.361489 9.174382 5.835293 4.937998 5.981954 0.000000 6.850996 4.094353 8.305900 8.488010 8.248719 3.530436 5.534858 6.735224 4.206233 2.198317 5.882539 7.961281 9.365822 6.974481 1.105216 7.250210 8.177361 8.079763 9.585886 8.914678 8.655268 4.366888 3.807745 2.524956 2.524232 5.264391 8.887296 9.341255 9.469936 10.341440 6.739067 6.226505 7.150225 1.784257 0.000000 6.488045 4.026833 8.519129 8.505090 7.953274 2.840158 4.653841 6.021754 3.651825 2.202785 4.614783 7.065798 9.758763 7.353010 1.107149 5.909804 7.013261 8.179721 9.585343 8.494027 8.310161 3.801774 2.601210 3.105319 2.555888 3.801682 8.087478 9.861759 9.967100 10.630155 7.305679 6.422489 7.646537 1.792687 1.786690 0.000000 5.325945 5.710218 8.236162 7.637501 6.212670 5.140029 3.459960 3.935576 4.712859 6.496728 2.178570 3.444744 9.699176 8.034284 6.627884 1.094453 2.182264 7.818733 8.317613 6.162868 6.187118 5.443557 4.487558 7.164628 7.062578 2.495413 4.339544 10.232221 10.200897 10.008649 8.591126 6.998755 8.598858 6.363194 7.717593 6.216696 0.000000 4.637285 6.181010 7.182691 6.458929 4.928061 6.336633 3.943209 3.441139 5.448466 7.783175 3.431581 2.169603 8.540951 7.429997 8.136735 2.178859 1.095764 6.884307 6.871438 4.669582 4.694747 6.435467 6.060180 8.160476 8.475811 4.332712 2.483428 9.197003 9.116009 8.595349 8.142238 6.576582 8.037363 7.697519 9.227452 8.008281 2.518714 0.000000 0.5192710 0.2956057 0.1996018 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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9364 LenP2D= 29776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.45D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 206 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -749.857174955824 -749.987047878823 -0.129872922999 -750.115800417146 -0.128752538323 -747.505987647375 2.609812769771 -749.920073898212 -2.414086250837 -750.212062886388 -0.291988988176 -750.225944246954 -0.013881360567 -750.227806006730 -0.001861759776 -750.228137319534 -0.000331312804 -750.228144434578 -0.000007115044 -750.228267782963 -0.000123348385 -750.228267474765 0.000000308198 -750.228268399373 -0.000000924608 -750.228268475489 -0.000000076117 -750.228268511684 -0.000000036194 -750.228268514872 -0.000000003188 -750.228268515059 -0.000000000187 -750.228268515080 -0.000000000022 -750.228268515091 -0.000000000010 -750.228268515 19 7.477193242458e+02 -4.277554090851e+03 1.515130827682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59139533e-02 -9.20002013e-01 -1.19513398e+00 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 8 8 7 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 1 1 1 1 1 1 1 0.007307164 0.023974944 0.006075963 0.030163954 0.011435887 0.039224269 0.003963530 0.007741689 -0.008034983 -0.012406188 0.010809230 0.010313185 0.016832833 -0.022653202 0.009931188 0.003184512 0.001883489 -0.002558124 0.011896760 0.054304539 0.009792497 0.004357357 -0.035123830 0.001523898 -0.020021666 -0.007549698 -0.021042649 -0.000881030 0.001630795 0.003061691 -0.023612342 -0.011810672 -0.012151410 -0.010492468 -0.019206327 -0.006526712 -0.004868010 0.013670404 -0.006680926 -0.002517722 0.009886838 0.005035995 0.008594978 0.002146057 -0.001442825 -0.017675937 0.001905105 -0.007160495 -0.002396489 -0.006894872 -0.002133814 0.001607744 0.001890634 0.005006632 0.007590895 -0.014781402 -0.003369126 0.001046608 -0.009519321 0.003736855 -0.004560277 0.001093386 -0.006309591 -0.009000967 0.003170304 0.002247698 -0.005027199 -0.001624122 -0.005303172 0.000342769 0.000478802 0.006264313 -0.003715242 0.006482065 -0.002597233 0.001177239 0.007080830 0.000261707 0.005440433 -0.002896905 0.001885363 0.005966141 -0.013145395 -0.006187419 0.003627081 0.004602058 -0.001297504 -0.006228120 -0.003170525 0.001261630 0.012202561 -0.009155081 -0.004239098 0.000265966 -0.000159613 0.006317501 -0.000321284 0.003831418 -0.004443097 0.001631908 -0.006156145 0.003355099 0.006230354 0.004419361 -0.001780980 -0.001303981 -0.002523528 -0.007978637 -0.006022025 -0.000333553 -0.002467997 -0.002379841 -0.005733642 -0.001589689 0.054304539 0.011101242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -750.257345216517 -750.257399172700 -0.000053956184 -750.257621319938 -0.000222147237 -750.257620243319 0.000001076618 -750.257622051807 -0.000001808488 -750.257622069376 -0.000000017569 -750.257622116875 -0.000000047499 -750.257622126466 -0.000000009591 -750.257622126738 -0.000000000272 -750.257622126856 -0.000000000118 -750.257622126872 -0.000000000017 -750.257622127 11 7.464376512167e+02 -4.155609020102e+03 1.454902766468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 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 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 V V V -18.792457 -18.747258 -13.979580 -9.984650 -9.976069 -9.952763 -9.921882 -9.920502 -9.918703 -9.918687 -9.913101 -9.909269 -9.902714 -9.900844 -9.887910 -9.881659 -9.873519 -0.972956 -0.941623 -0.824651 -0.784083 -0.716576 -0.704334 -0.692033 -0.664887 -0.631181 -0.618540 -0.593059 -0.575032 -0.546655 -0.528281 -0.510404 -0.495493 -0.470756 -0.439682 -0.434395 -0.430809 -0.415557 -0.407313 -0.398504 -0.395985 -0.389417 -0.382566 -0.372386 -0.358714 -0.349446 -0.342274 -0.341513 -0.334517 -0.329814 -0.327857 -0.316402 -0.312413 -0.307168 -0.301005 -0.291308 -0.286366 -0.283651 -0.281750 -0.272814 -0.235251 -0.199354 -0.193110 -0.150714 -0.080615 -0.037763 -0.018175 0.049898 0.080867 0.085252 0.091315 0.095810 0.099392 0.109364 0.117653 0.120517 0.124910 0.128249 0.134199 0.142869 0.143930 0.152214 0.156769 0.164610 0.167087 0.169158 0.174928 0.177029 0.188733 0.189296 0.198465 0.201958 0.207550 0.208686 0.212263 0.217633 0.222318 0.229693 0.234202 0.241607 0.252941 0.257334 0.266484 0.268188 0.272034 0.280923 0.290040 0.294711 0.295401 0.305325 0.310964 0.321988 0.325785 0.335278 0.342553 0.353318 0.357445 0.359446 0.362888 0.365888 0.370887 0.384882 0.387823 0.395890 0.399111 0.408787 0.411491 0.416230 0.427436 0.428140 0.444260 0.447866 0.454511 0.462839 0.484590 0.493530 0.505036 0.520647 0.535353 0.539829 0.558703 0.588418 0.602730 0.615438 0.623826 0.648368 0.672550 0.681984 0.700271 0.721419 0.757837 0.773964 0.814963 0.830074 0.864231 0.869646 0.876410 0.898273 0.905136 0.912550 0.936883 0.940152 0.957803 0.965285 0.977755 0.980581 0.985450 0.999698 1.001568 1.044991 1.061849 1.078820 1.093789 1.104577 1.114933 1.122487 1.128676 1.138516 1.147591 1.159081 1.165969 1.183360 1.199719 1.229504 1.236917 1.275877 1.291882 1.321526 1.357547 1.385814 1.451921 1.478173 1.505560 1.709862 1.811160 22.294480 22.499662 22.508036 22.545237 22.561329 22.572830 22.604203 22.616184 22.635827 22.653228 22.658366 22.672981 22.697873 22.775910 31.530374 41.557407 41.574225 29.115524 29.116586 22.050429 15.956043 15.955669 15.958208 15.957620 15.952700 15.955764 15.954735 15.954214 15.955581 15.957907 15.955950 15.958916 15.957237 15.957826 2.514054 2.640304 1.750369 1.557493 1.488937 1.585873 1.567428 1.678481 1.471504 1.422552 1.555510 1.555265 1.461887 1.499355 1.464227 1.309603 1.600476 1.239344 1.171604 1.377213 1.186808 1.161788 1.164610 1.206804 1.266405 1.276430 1.502865 1.198796 1.190925 1.406018 1.283447 1.394069 1.323660 1.347089 1.276763 1.431068 1.382571 1.330738 1.233014 1.451260 1.350997 1.435453 1.820280 1.256454 1.737346 2.353671 1.667112 1.814612 1.546844 1.722116 2.040833 1.245736 1.246459 1.225917 1.666171 1.331204 1.148160 1.051161 1.391269 1.245592 1.173716 1.317572 1.127194 1.079035 1.230212 1.192031 1.338780 1.538793 1.431901 1.212972 1.190396 1.552830 1.235513 1.170256 1.379248 1.382620 1.381884 1.175583 1.113590 1.481739 1.248926 1.320499 1.289586 1.388984 1.335488 1.523234 1.333485 1.400288 1.567908 1.488803 1.331719 1.601401 1.552892 1.529808 1.641711 1.335581 1.328863 1.503759 1.780236 1.593573 1.931283 1.732122 1.756882 1.879673 1.949222 2.136278 1.915651 2.216814 2.169861 1.801633 2.024199 2.183090 1.872613 2.048856 2.141450 2.281959 2.113023 2.112703 1.864700 2.576070 2.141486 1.905072 2.265212 1.961279 1.983445 2.704990 2.495042 2.294914 2.142290 2.008821 2.265314 2.540082 2.556973 2.444718 2.188965 2.529124 2.703949 2.769177 2.881447 2.634654 2.817882 2.839807 2.998095 2.947129 2.988344 2.761066 2.977954 2.957137 2.869988 2.841296 3.010328 2.744291 2.769574 2.711056 2.655304 2.654329 2.595816 2.633383 2.645165 2.598455 2.748011 2.687400 2.850602 2.761232 2.772121 2.828355 2.664783 2.624033 2.769961 2.796796 2.700733 2.781227 3.037060 2.994346 3.079866 3.764895 5.173889 5.403446 57.411158 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0.97838 0.77947 0.92096 0.24897 0.08273 0.19832 1.17426 0.81440 0.72523 0.68170 0.90886 0.91411 0.87899 0.21440 0.22081 0.15946 1.17437 0.81417 0.75061 0.52853 0.93209 0.90540 0.78150 0.15564 -0.02418 0.24793 1.17443 0.81409 0.75613 0.54277 0.91654 0.93514 0.74539 0.05058 0.06113 0.23182 0.50709 0.29068 0.51332 0.29120 0.51385 0.29026 0.50993 0.26117 0.50543 0.25040 0.51198 0.26780 0.51030 0.25909 0.51445 0.28898 0.51677 0.25426 0.51653 0.22874 0.50911 0.30381 0.51306 0.26278 0.51450 0.26850 0.50885 0.31276 0.50725 0.18081 0.51401 0.27486 0.51017 0.24404 0.51145 0.27312 0.51128 0.29179 0.51539 0.25298 0.51571 0.25578 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 38 O O N 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 H H H H H H H -0.255649 -0.206478 -0.096280 -0.363770 -0.272335 -0.489382 0.199520 0.237737 0.116764 -0.361152 -0.351524 -0.357747 -0.615687 -0.643517 -0.692222 -0.266037 -0.228034 0.202228 0.195478 0.195886 0.228898 0.244179 0.220218 0.230605 0.196573 0.228969 0.254735 0.187082 0.224158 0.217005 0.178398 0.311949 0.211136 0.245786 0.215432 0.196931 0.231635 0.228511 0.00000 -6.94885588e-01 -6.59341799e-01 7.81108842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7662 -1.6759 1.9854 3.1416 -93.3965 -92.2491 -107.4716 -4.3984 4.0513 0.1709 4.3092 5.4566 -9.7658 -4.3984 4.0513 0.1709 -68.1954 -32.6266 92.4165 -29.4656 -15.6779 19.4998 -13.8607 2.2582 41.2785 -8.3151 -3498.0552 -3370.4452 -392.2673 471.1810 83.6741 504.1689 -26.0152 46.2631 -27.6837 -1147.4229 -709.5241 -669.2400 -9.5267 51.2710 173.0143 0 -750.2576221 5.448E-9 1.853E-5 3.2038128,4.0568569,-7.2606697,-3.2700893,3.0120746,0.1270252 C01 [X(C14H21N1O2)] -0.6948856 -0.6593418 0.7811088 @ 0.000003821 -0.000034402 -0.000013722 -0.000055596 0.000008043 0.000012389 0.000002395 0.000059799 -0.000028702 -0.000009508 -0.000016883 0.000022557 -0.000023387 0.000053413 0.000006892 -0.000028353 -0.000015103 0.000025799 -0.000035566 0.000036952 -0.000016413 0.000025714 -0.000033572 -0.000003936 0.000083410 -0.000027831 -0.000020054 0.000015264 -0.000011694 -0.000020367 0.000027003 -0.000020217 0.000012496 0.000014251 0.000023410 0.000010482 -0.000009713 -0.000013294 -0.000000717 0.000002083 -0.000065336 -0.000001096 -0.000010210 -0.000010178 -0.000002281 -0.000007919 -0.000003267 0.000004123 0.000002511 0.000005025 -0.000005598 -0.000012068 0.000005669 0.000000117 -0.000002052 0.000001228 0.000001846 0.000009348 -0.000015762 0.000001674 -0.000007103 0.000002912 0.000003192 -0.000001451 -0.000002800 0.000002907 0.000020954 0.000023401 -0.000002785 -0.000016241 0.000006995 0.000010140 -0.000009887 0.000008000 0.000003901 -0.000010950 -0.000006908 -0.000007405 -0.000000268 -0.000003561 0.000000885 0.000006269 0.000006667 0.000001680 0.000006391 -0.000001638 0.000002484 0.000007997 0.000007680 -0.000000918 0.000002692 0.000013982 0.000004475 -0.000002595 0.000006817 -0.000000171 -0.000000615 0.000004773 0.000004375 -0.000000938 0.000006814 -0.000001662 0.000004350 0.000001630 -0.000011959 0.000003526 0.000000710 0.000002179 0.000003851 0.000002521 -0.000001725 0.000002591 -0.000003996 0.000004916 214.1552999999999 AuxInfo=1/0/N:15,13,14,10,16,17,6,11,12,4,5,7,9,8,3,2,1/E:(2,3)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:38OO1NCCCC3C3C3CC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;;;s1s7;s2s6s7;s6;s7;s8;s3;s3;s10;s11;s12s16;s4;s4;s5;s5;s6;s6;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000030273 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:15,13,14,10,16,17,6,11,12,4,5,7,9,8,3,2,1/E:(2,3)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:38OO1NCCCC3C3C3CC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;;;s1s7;s2s6s7;s6;s7;s8;s3;s3;s10;s11;s12s16;s4;s4;s5;s5;s6;s6;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20798.inp" -scrdir="/scratch/" chk=000030273-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030273 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000142 0.000044 0.103753 0.028011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.425165e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1204.0110079711 212 492 212 64 64 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 38 38 38 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 0 214.1552999999999 AuxInfo=1/0/N:15,13,14,10,16,17,6,11,12,4,5,7,9,8,3,2,1/E:(2,3)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:38OO1NCCCC3C3C3CC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;;;s1s7;s2s6s7;s6;s7;s8;s3;s3;s10;s11;s12s16;s4;s4;s5;s5;s6;s6;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.829995 0.000000 3.134278 4.501797 0.000000 2.444561 4.538648 1.478844 0.000000 1.479308 4.176281 2.520927 1.531206 0.000000 4.156703 2.438666 6.572472 6.194556 5.617123 0.000000 2.405561 2.421479 5.331024 4.840417 3.765667 2.603802 0.000000 1.392550 3.028230 4.397469 3.752137 2.468098 3.827236 1.434406 0.000000 2.852099 1.263524 5.272798 4.992613 4.328360 1.536309 1.507857 2.568388 0.000000 5.208378 2.850031 7.096563 6.951257 6.636799 1.542339 3.949825 5.114704 2.580959 0.000000 3.696667 3.589268 6.653417 6.137392 4.915658 3.097879 1.418456 2.448036 2.536388 4.479875 0.000000 2.473451 4.392012 5.125844 4.387064 2.878454 5.008521 2.472246 1.418799 3.862521 6.385011 2.816670 0.000000 4.552356 5.788356 1.477217 2.455936 3.783868 7.854384 6.784018 5.848161 6.634839 8.243401 8.121323 6.521157 0.000000 3.124138 3.443699 1.483715 2.480178 3.211176 5.680972 4.866401 4.307277 4.444477 5.966555 6.224135 5.335696 2.447415 0.000000 5.975161 3.313435 7.724224 7.797132 7.410912 2.570944 4.481904 5.735609 3.225959 1.544634 4.778905 6.920941 8.892011 6.484401 0.000000 4.231706 4.796830 7.158866 6.550485 5.141905 4.478319 2.472708 2.841151 3.844418 5.888022 1.411470 2.451077 8.621180 6.976693 6.148450 0.000000 3.747507 5.110648 6.489094 5.794028 4.289502 5.266551 2.847495 2.452937 4.353122 6.703747 2.434812 1.411224 7.901894 6.587504 7.089423 1.411673 0.000000 2.581267 4.344590 2.175695 1.119491 2.166509 5.745005 4.814666 3.932369 4.750461 6.426515 6.160225 4.770130 2.946694 2.695174 7.434912 6.731483 6.130807 0.000000 3.361881 5.638130 2.099494 1.107801 2.128790 7.207101 5.760333 4.557821 6.034126 8.007871 6.988652 4.943134 2.507904 3.394733 8.891711 7.252181 6.344903 1.789768 0.000000 2.115241 4.931823 3.450852 2.181052 1.110571 5.984996 4.101617 2.762333 4.849365 7.140506 5.094432 2.824750 4.534085 4.244157 8.030180 5.138855 4.163065 2.582567 2.362950 0.000000 2.127264 4.575720 2.647621 2.167788 1.107368 6.209211 4.096160 2.756806 4.795855 7.220951 5.109081 2.838468 3.884972 3.428468 7.806472 5.161006 4.184993 3.078338 2.576469 1.817117 0.000000 4.110398 3.017152 6.586056 5.998945 5.479475 1.111935 2.919693 3.906339 2.125609 2.194785 3.495562 5.052794 7.812055 5.843659 3.525270 4.746695 5.396628 5.408352 6.934789 5.684680 6.226649 0.000000 4.771687 3.260499 7.417966 6.992222 6.227274 1.107094 2.758870 4.131774 2.185328 2.194507 2.700144 5.094219 8.759860 6.588289 2.784043 4.024184 5.047869 6.620346 7.976136 6.509048 6.735598 1.760606 0.000000 4.961727 2.567510 6.425216 6.381093 6.297227 2.166277 4.224368 5.164132 2.736990 1.105597 5.041641 6.531465 7.458932 5.227650 2.174901 6.434135 7.065486 5.799663 7.437293 6.881050 6.922612 2.578302 3.092866 0.000000 6.046046 3.894141 7.981366 7.737505 7.455029 2.170251 4.762948 5.939111 3.505983 1.107388 5.162348 7.167109 9.079007 6.886887 2.184234 6.537422 7.417801 7.106629 8.756530 7.859936 8.119414 2.437212 2.578380 1.783449 0.000000 4.574297 3.832629 7.453940 7.012704 5.887387 2.817405 2.172674 3.441326 2.729892 4.047681 1.095202 3.911671 8.909230 6.857116 4.170257 2.166855 3.423833 6.946233 7.917891 6.107313 6.114936 3.384768 2.094240 4.804645 4.630743 0.000000 2.746302 5.116223 4.871981 4.061989 2.545288 5.953436 3.466525 2.186795 4.750699 7.293330 3.909628 1.093066 6.157593 5.380353 7.875772 3.434992 2.167401 4.611351 4.400046 2.308115 2.325387 5.918871 6.124397 7.333115 8.083593 5.004615 0.000000 4.941767 5.984276 2.182594 2.817445 4.308489 7.896383 7.145786 6.310845 6.833596 8.175360 8.532778 7.108392 1.120636 2.794318 8.941444 9.140876 8.499228 2.885021 2.863531 4.959938 4.648717 7.754844 8.872514 7.308126 8.917781 9.264200 6.810507 0.000000 5.224610 6.096992 2.116071 3.402756 4.577620 8.323353 7.299927 6.450183 7.070152 8.584514 8.614495 7.139786 1.104938 2.660523 9.071713 9.143560 8.473923 3.924311 3.544082 5.431529 4.501473 8.404668 9.227179 7.772681 9.468507 9.354652 6.817105 1.795023 0.000000 4.982172 6.615731 2.129299 2.691741 3.925125 8.606633 7.314641 6.222734 7.353540 9.123382 8.597960 6.686459 1.105460 3.407110 9.809476 8.942882 8.074498 3.341115 2.280130 4.489574 3.922026 8.505414 9.463942 8.388571 9.950411 9.465496 6.151377 1.802997 1.787122 0.000000 3.600141 3.568444 2.171615 2.863092 3.813401 5.586295 5.247652 4.843995 4.580657 5.691979 6.647274 5.998761 2.734806 1.119663 6.356853 7.531385 7.243514 2.640105 3.736849 4.720840 4.272353 5.639126 6.594235 4.816763 6.505897 7.190618 6.106075 2.611414 3.026404 3.772348 0.000000 2.366724 2.454190 2.139738 2.689265 2.885742 4.739868 3.814449 3.383444 3.415690 5.147097 5.154455 4.507957 3.408255 1.100018 5.626076 5.954875 5.675588 2.870436 3.747537 3.933742 3.116854 4.992129 5.586152 4.542735 6.119614 5.768595 4.725747 3.794201 3.681036 4.249469 1.790439 0.000000 4.027352 3.958531 2.120893 3.415829 4.091710 6.331239 5.549459 5.070407 5.078821 6.462771 6.834771 6.037745 2.701332 1.105190 6.756330 7.580013 7.223050 3.755589 4.208246 5.166860 4.071565 6.635624 7.207081 5.710903 7.429537 7.412566 6.079838 3.166881 2.439272 3.682022 1.800484 1.792727 0.000000 5.493598 2.765664 7.074301 7.285355 6.880097 2.840706 4.117301 5.270402 2.930197 2.192477 4.505175 6.436000 8.260910 5.818111 1.104136 5.822513 6.662149 7.061718 8.389541 7.597744 7.150165 3.889641 3.127053 2.520445 3.104017 4.042029 7.350609 8.417391 8.361488 9.174382 5.835293 4.937998 5.981954 0.000000 6.850995 4.094352 8.305900 8.488010 8.248719 3.530436 5.534857 6.735224 4.206232 2.198318 5.882539 7.961281 9.365822 6.974480 1.105216 7.250210 8.177360 8.079763 9.585886 8.914677 8.655268 4.366888 3.807744 2.524956 2.524232 5.264391 8.887296 9.341255 9.469935 10.341440 6.739067 6.226505 7.150225 1.784257 0.000000 6.488045 4.026833 8.519129 8.505090 7.953274 2.840159 4.653841 6.021755 3.651826 2.202786 4.614784 7.065798 9.758763 7.353010 1.107149 5.909805 7.013261 8.179721 9.585343 8.494028 8.310161 3.801775 2.601210 3.105319 2.555888 3.801683 8.087478 9.861758 9.967100 10.630155 7.305679 6.422490 7.646537 1.792687 1.786689 0.000000 5.325945 5.710219 8.236162 7.637501 6.212670 5.140030 3.459960 3.935577 4.712859 6.496728 2.178570 3.444745 9.699177 8.034284 6.627883 1.094454 2.182265 7.818733 8.317613 6.162869 6.187118 5.443557 4.487558 7.164628 7.062578 2.495413 4.339545 10.232221 10.200898 10.008649 8.591127 6.998756 8.598858 6.363193 7.717593 6.216696 0.000000 4.637285 6.181010 7.182691 6.458929 4.928061 6.336633 3.943209 3.441139 5.448466 7.783175 3.431581 2.169602 8.540951 7.429998 8.136735 2.178859 1.095765 6.884306 6.871438 4.669583 4.694747 6.435467 6.060180 8.160476 8.475811 4.332712 2.483428 9.197003 9.116010 8.595349 8.142238 6.576583 8.037363 7.697519 9.227451 8.008282 2.518714 0.000000 C14H21NO2 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 0 214.1552999999999 AuxInfo=1/0/N:15,13,14,10,16,17,6,11,12,4,5,7,9,8,3,2,1/E:(2,3)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:38OO1NCCCC3C3C3CC3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;;;s1s7;s2s6s7;s6;s7;s8;s3;s3;s10;s11;s12s16;s4;s4;s5;s5;s6;s6;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5192711 0.2956057 0.1996018 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= 10440 NPrTT= 52423 LenC2= 9364 LenP2D= 29776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.45D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -749.908199054468 -750.026209141263 -0.118010086795 -750.122784222595 -0.096575081333 -748.831274891415 1.291509331180 -750.106220730645 -1.274945839229 -750.246026298541 -0.139805567896 -750.255333026906 -0.009306728364 -750.257284626178 -0.001951599272 -750.257477388560 -0.000192762383 -750.257491933662 -0.000014545101 -750.257570110257 -0.000078176595 -750.257569256771 0.000000853486 -750.257570629494 -0.000001372724 -750.257570617408 0.000000012086 -750.257570696283 -0.000000078875 -750.257570699947 -0.000000003663 -750.257570700032 -0.000000000085 -750.257570700050 -0.000000000018 -750.257570700021 0.000000000029 -750.257570700 19 7.464380330074e+02 -4.155609978434e+03 1.454903366755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 402653184 MDV= 147602496 LenX= 147602496 LenY= 147557111 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737143. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 3.39D+02 8.98D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.02D+02 1.99D+00. 114 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 3.96D-01 5.36D-02. 114 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 8.39D-05 7.04D-04. 58 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 1.02D-08 7.35D-06. 3 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 7.00D-13 7.17D-08. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 3.69D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 519 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.653 6.817 195.569 -4.218 -3.702 110.456 330.138 23.657 347.777 -5.310 -7.195 183.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2441.800S Mon May 1 22:18:33 2017 -18.79244 -18.74725 -13.97958 -9.98463 -9.97605 -9.95276 -9.92188 -9.92049 -9.91869 -9.91868 -9.91310 -9.90926 -9.90271 -9.90083 -9.88790 -9.88166 -9.87351 -0.97295 -0.94162 -0.82465 -0.78408 -0.71657 -0.70433 -0.69203 -0.66488 -0.63118 -0.61854 -0.59306 -0.57503 -0.54665 -0.52828 -0.51040 -0.49549 -0.47075 -0.43968 -0.43439 -0.43080 -0.41555 -0.40731 -0.39849 -0.39599 -0.38941 -0.38256 -0.37238 -0.35871 -0.34944 -0.34227 -0.34151 -0.33451 -0.32981 -0.32786 -0.31640 -0.31241 -0.30716 -0.30101 -0.29131 -0.28636 -0.28365 -0.28174 -0.27281 -0.23525 -0.19935 -0.19311 -0.15071 -0.08060 -0.03775 -0.01817 0.04991 0.08087 0.08526 0.09132 0.09583 0.09941 0.10937 0.11766 0.12052 0.12491 0.12825 0.13420 0.14288 0.14394 0.15222 0.15678 0.16461 0.16710 0.16916 0.17493 0.17703 0.18873 0.18930 0.19847 0.20196 0.20756 0.20869 0.21228 0.21763 0.22234 0.22971 0.23422 0.24162 0.25296 0.25739 0.26657 0.26820 0.27206 0.28097 0.29006 0.29476 0.29542 0.30536 0.31102 0.32204 0.32581 0.33531 0.34258 0.35337 0.35746 0.35950 0.36290 0.36593 0.37090 0.38494 0.38782 0.39597 0.39915 0.40882 0.41153 0.41626 0.42747 0.42817 0.44432 0.44789 0.45455 0.46288 0.48468 0.49356 0.50508 0.52067 0.53538 0.53984 0.55874 0.58848 0.60280 0.61545 0.62384 0.64835 0.67261 0.68198 0.70031 0.72145 0.75783 0.77398 0.81500 0.83008 0.86425 0.86965 0.87643 0.89830 0.90516 0.91255 0.93687 0.94016 0.95784 0.96530 0.97776 0.98057 0.98545 0.99976 1.00157 1.04499 1.06186 1.07883 1.09380 1.10459 1.11495 1.12251 1.12869 1.13858 1.14760 1.15913 1.16600 1.18337 1.19976 1.22951 1.23692 1.27589 1.29190 1.32155 1.35758 1.38585 1.45194 1.47821 1.50557 1.70988 1.81121 22.29449 22.49967 22.50805 22.54525 22.56133 22.57284 22.60422 22.61619 22.63584 22.65323 22.65838 22.67299 22.69789 22.77592 31.53037 41.55742 41.57424 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 38 O O N 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 H H H H H H H -0.255800 -0.206550 -0.096166 -0.364008 -0.272137 -0.489426 0.199732 0.237857 0.116906 -0.361081 -0.351517 -0.357873 -0.615670 -0.643627 -0.692155 -0.266029 -0.228029 0.202260 0.195524 0.195853 0.228842 0.244166 0.220199 0.230556 0.196565 0.228895 0.254722 0.187079 0.224139 0.217003 0.178445 0.311967 0.211148 0.245760 0.215416 0.196891 0.231634 0.228510 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 N C C C C C C C C C C C C C C -0.255800 -0.206550 -0.096166 0.033777 0.152558 -0.025061 0.199732 0.237857 0.116906 0.066039 -0.122622 -0.103151 0.012552 0.057933 -0.034088 -0.034395 0.000481 0.00000 9.30539096e-02 9.65113892e-01 7.66387663e-01 1.99653235e+02 6.81749005e+00 1.95569083e+02 -4.21818937e+00 -3.70248447e+00 1.10456131e+02 -8.9229 -7.9122 -0.8614 -0.0005 -0.0003 0.0006 15.8030 27.6517 37.4985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6191 27.5157 37.4758 49.4608 57.9284 96.6725 109.7613 114.3008 133.6976 181.3103 208.7836 224.3132 225.5984 233.3821 249.9071 275.3987 283.8430 292.3892 356.6390 374.5832 381.8499 412.4505 424.1544 487.9657 499.9610 542.5846 573.9027 597.4887 630.9783 703.0584 739.8961 751.8371 758.1949 766.8389 812.1515 848.0460 866.5962 881.9960 901.8303 937.3800 952.6334 972.9296 977.2588 1000.6012 1037.2582 1042.8635 1054.8513 1061.8345 1067.0426 1088.9523 1096.3087 1108.6100 1128.3671 1138.3132 1173.4456 1176.2125 1208.8247 1210.8463 1222.8093 1226.7905 1265.1354 1273.4036 1277.3922 1306.0054 1336.0606 1343.0730 1359.8402 1371.8377 1383.9016 1384.5069 1422.4204 1425.5712 1429.2780 1437.3646 1449.5803 1456.9592 1457.1722 1462.0672 1471.1185 1474.6964 1478.1771 1485.1453 1487.5986 1493.7463 1572.5239 1595.8028 1604.1067 2844.9444 2860.4537 2874.1906 2953.3172 2960.7373 2975.3467 2995.6414 3013.5148 3019.3700 3022.9679 3030.7841 3036.2166 3048.8516 3071.8849 3072.8469 3087.3520 3117.2135 3132.3110 3141.8473 3163.0016 3174.9586 2.6918 3.4453 3.5879 3.3585 3.9953 3.1774 2.9578 3.6989 3.5297 2.0471 1.8661 3.2559 1.4727 1.2143 2.1504 1.8481 2.1325 4.6644 1.9827 3.1381 3.6009 2.1829 3.3982 2.7997 3.3815 3.9031 3.0306 4.2866 3.7966 2.6387 2.3909 2.9273 1.6606 3.2851 1.8710 1.5610 2.1981 2.1564 2.9849 1.4095 2.0512 3.3707 1.3313 3.0211 1.5564 2.0314 1.7406 1.5036 1.9914 1.2765 2.1996 2.2057 1.8335 1.4672 1.8805 1.0973 2.3055 1.4931 1.4483 2.4493 1.3064 2.4430 1.5105 1.2922 1.5005 1.5203 1.5670 1.6432 1.5346 2.0156 1.1602 1.3823 1.5131 1.1141 1.2135 1.1115 1.0796 1.0957 1.1079 1.0744 1.6491 1.1011 1.0506 1.0524 6.7471 7.4551 6.8582 1.0578 1.0610 1.0650 1.0582 1.0646 1.0367 1.0621 1.0719 1.0872 1.0932 1.0769 1.1046 1.0983 1.0992 1.1008 1.1005 1.0986 1.0852 1.0902 1.0948 1.0977 0.0003 0.0015 0.0030 0.0048 0.0079 0.0175 0.0210 0.0285 0.0372 0.0396 0.0479 0.0965 0.0442 0.0390 0.0791 0.0826 0.1012 0.2349 0.1486 0.2594 0.3093 0.2188 0.3602 0.3928 0.4980 0.6770 0.5881 0.9016 0.8906 0.7685 0.7712 0.9749 0.5624 1.1382 0.7271 0.6615 0.9726 0.9884 1.4303 0.7297 1.0967 1.8799 0.7491 1.7821 0.9866 1.3017 1.1411 0.9988 1.3359 0.8918 1.5576 1.5972 1.3754 1.1201 1.5256 0.8944 1.9849 1.2898 1.2760 2.1718 1.2320 2.3341 1.4521 1.2985 1.5782 1.6158 1.7072 1.8220 1.7316 2.2764 1.3830 1.6551 1.8212 1.3562 1.5023 1.3902 1.3506 1.3800 1.4127 1.3767 2.1231 1.4309 1.3698 1.3835 9.8302 11.1857 10.3975 5.0442 5.1149 5.1834 5.4379 5.4986 5.4075 5.6158 5.7354 5.8396 5.8861 5.8285 5.9996 6.0149 6.1113 6.1239 6.1803 6.2895 6.2734 6.3408 6.4531 6.5196 0.3735 1.6580 0.2616 0.9015 1.2783 1.9468 1.2662 1.1350 2.7437 0.6838 2.0832 3.3490 0.4340 1.1844 1.1980 7.5812 1.4022 3.2662 5.6062 0.6210 5.8894 0.2642 2.1946 2.5780 7.1901 0.9679 4.5135 9.3125 6.9889 5.5384 10.7677 6.3041 89.9412 12.2753 18.2846 1.9408 5.8371 28.8544 24.0202 3.5432 17.3067 32.4743 0.9570 66.2163 14.6383 8.8230 10.6345 5.5735 8.7069 10.8386 12.8703 9.9906 28.6991 1.3876 6.9585 11.5765 72.2090 24.0304 31.1647 173.6957 32.9453 9.2815 32.7195 13.3246 21.9198 15.8952 5.2316 8.9860 7.4276 18.5982 2.8230 16.6044 59.5902 3.8771 37.1128 20.1601 17.9611 6.5141 7.9185 7.3767 78.3184 6.7087 11.8570 29.5422 64.7559 17.3680 166.3468 105.4383 75.2294 164.0144 40.3755 25.7896 33.7718 38.4443 45.3804 44.3832 12.6253 47.1372 38.1381 5.5025 52.0727 41.9563 48.2361 1.9709 1.2164 15.2776 28.9864 12.4058 8 8 7 6 6 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