Gaussian 09 GINC-KIMIK2027 CBGUSER 000096732 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.1806999999999 0 1 AuxInfo=1/0/N:13,7,18,19,14,16,15,17,9,11,10,12,4,5,6,8,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:37OO1CCC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s3;s5;s6;s5;s6;s7;s9;s10;s11;s12;s14s16;s15s17;s4;s4;s7;s7;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23880.inp" -scrdir="/scratch/" chk=000096732.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 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 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 8 37 8 4 5 6 8 7 20 21 9 11 10 12 13 22 23 14 24 15 25 16 26 17 27 28 29 30 18 31 19 32 18 33 19 34 35 36 1.3579 0.9809 1.2276 1.5793 1.5508 1.5639 1.5548 1.5385 1.0932 1.1009 1.3663 1.3661 1.3601 1.3601 1.5231 1.0943 1.0932 1.3948 1.0817 1.3949 1.0836 1.3949 1.0838 1.3949 1.0806 1.0946 1.0946 1.0947 1.3949 1.0861 1.3948 1.0862 1.3949 1.0861 1.3948 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 4 4 4 5 5 6 3 3 3 7 7 20 3 3 9 3 3 10 4 4 4 13 13 22 1 1 2 5 5 14 6 6 15 5 5 16 6 6 17 7 7 7 28 28 29 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 37 5 6 8 6 8 8 7 20 21 20 21 21 9 11 11 10 12 12 13 22 23 22 23 23 2 3 3 14 24 24 15 25 25 16 26 26 17 27 27 28 29 30 29 30 30 18 31 31 19 32 32 18 33 33 19 34 34 16 35 35 17 36 36 111.876 112.9698 111.0031 103.3745 106.6477 114.3538 108.4847 116.7621 113.2298 107.7565 106.2114 107.2763 104.8267 117.851 117.8516 124.2973 117.3657 117.3604 125.2739 111.1733 110.8123 111.001 109.1297 107.142 107.4352 120.9844 115.0338 123.8699 117.8577 124.5874 117.537 117.3678 124.7324 117.8142 117.8498 123.9931 118.1046 117.3639 125.4834 117.1195 111.0645 110.2254 110.9713 108.0598 108.3658 108.0469 119.9945 120.0379 119.9665 119.9906 120.0319 119.9728 120.0026 120.0182 119.9763 119.9978 120.0459 119.9543 119.9981 120.0039 119.9977 120.006 119.9984 119.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 37 37 5 5 5 6 6 6 8 8 8 4 4 6 6 8 8 4 4 5 5 8 8 4 4 5 5 6 6 3 3 3 20 20 20 21 21 21 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 4 22 22 22 23 23 23 5 5 24 24 6 6 25 25 5 5 26 26 6 6 27 27 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 1 1 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 2 3 7 20 21 7 20 21 7 20 21 9 11 9 11 9 11 10 12 10 12 10 12 1 2 1 2 1 2 13 22 23 13 22 23 13 22 23 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 28 29 30 28 29 30 28 29 30 18 31 18 31 19 32 19 32 18 33 18 33 19 34 19 34 16 35 16 35 17 36 17 36 14 35 14 35 15 36 15 36 1.3897 177.6872 -62.8217 61.0074 176.4653 177.4405 -58.7304 56.7276 61.3133 -174.8576 -59.3997 -32.2157 147.8102 89.9965 -89.9776 -150.0963 29.9296 -146.56 33.4639 89.9969 -89.9792 -33.6303 146.3936 -89.3965 86.7804 33.8285 -149.9946 152.7032 -31.1199 -175.3653 63.0878 -56.2046 57.2868 -64.26 176.4476 -54.3985 -175.9453 64.7623 -179.981 -1.562 -0.0086 178.4104 179.9791 2.6695 0.0067 -177.3029 -179.9781 -3.4262 -0.0041 176.5478 179.9859 2.146 0.0119 -177.828 60.0449 179.7769 -60.5673 -177.4311 -57.6991 61.9568 -61.3993 58.3327 177.9885 0.0074 179.6222 -178.5247 1.09 -0.0043 179.2075 -176.8007 2.411 -0.0036 -179.3851 177.4677 -1.9138 -0.0113 -179.4948 178.0126 -1.471 -0.0048 179.7765 -179.6198 0.1615 0.0043 179.7085 -179.2079 0.4962 0.0029 -179.7785 179.3847 -0.3967 0.0037 -179.7005 179.4877 -0.2165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 10489 LenP2D= 34447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.93D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00139 0.00252 0.00436 0.00456 0.01388 0.01738 0.01922 0.02114 0.02150 0.02155 0.02157 0.02158 0.02163 0.02173 0.02183 0.02191 0.02236 0.02255 0.02270 0.02357 0.02396 0.02424 0.02454 0.02640 0.03554 0.03632 0.04050 0.04695 0.04888 0.05542 0.05564 0.06052 0.06704 0.08045 0.08581 0.09096 0.12046 0.12660 0.14482 0.15612 0.15915 0.15919 0.15993 0.15999 0.16000 0.16000 0.16002 0.16017 0.16022 0.16056 0.16067 0.16088 0.17297 0.17671 0.20816 0.21731 0.21915 0.21991 0.22002 0.22063 0.22410 0.23567 0.24646 0.25665 0.26207 0.26934 0.28783 0.30148 0.30466 0.31899 0.32849 0.33604 0.34267 0.34280 0.34295 0.34387 0.34500 0.34666 0.35189 0.35259 0.35262 0.35267 0.35269 0.35292 0.35367 0.35556 0.35927 0.36502 0.38755 0.42492 0.42535 0.43924 0.44977 0.45263 0.46387 0.46511 0.46913 0.50644 0.50980 0.51376 0.52001 0.54319 0.58380 0.91500 RFO step: Lambda=-6.72593756D-08. 1 2 3 0.00151434 0.00000198 0.00000000 0.00000141 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.63885 1.88510 2.37044 2.98779 2.92214 2.96254 2.92147 2.92585 2.09181 2.08855 2.67504 2.68485 2.68330 2.68471 2.91789 2.08961 2.09275 2.67482 2.06739 2.67067 2.06608 2.66099 2.07013 2.66840 2.06801 2.09049 2.08838 2.09141 2.66573 2.07108 2.66921 2.07135 2.67500 2.07075 2.66949 2.07117 2.07067 2.07080 1.88570 1.98461 1.85064 1.81969 1.91279 1.95560 1.93656 2.03241 1.87617 1.86644 1.92828 1.89498 1.85709 2.14441 2.07934 2.05680 2.14009 2.07587 2.06304 1.94307 1.93409 1.90572 1.91575 1.90393 1.85914 2.09441 1.99912 2.18730 2.11365 2.10423 2.06527 2.10607 2.09204 2.08507 2.11779 2.08284 2.08256 2.11211 2.09104 2.08000 1.93818 1.94178 1.94116 1.88120 1.87777 1.88096 2.10065 2.08582 2.09670 2.10618 2.08215 2.09484 2.09830 2.08932 2.09556 2.10080 2.08537 2.09702 2.07900 2.10239 2.10178 2.07798 2.10292 2.10229 0.00207 3.07398 -1.21291 0.96026 2.94862 2.96741 -1.14261 0.84575 0.92198 3.09514 -1.19968 -0.13363 3.08757 1.93389 -1.12809 -2.19161 1.02959 -1.42014 1.62142 2.71418 -0.52745 0.54535 -2.69627 -2.07712 0.99050 0.07671 -3.13885 2.22100 -0.99456 3.00750 0.87005 -1.17248 0.86119 -1.27627 2.96439 -1.16916 2.97657 0.93404 -3.08152 0.05039 -0.01856 3.11335 3.08557 -0.05437 0.01959 -3.12035 3.06431 -0.07210 0.02205 -3.11435 -3.05894 0.09193 -0.01294 3.13793 1.00295 3.09836 -1.08771 -3.13224 -1.03684 1.06028 -1.10130 0.99411 3.09122 0.00544 -3.13935 -3.12669 0.01171 -0.01611 3.13097 3.12032 -0.01579 -0.00742 3.13811 3.13252 -0.00513 -0.00235 -3.14082 3.13002 -0.00844 0.00724 -3.14106 -3.13113 0.00376 0.00042 -3.13884 3.13649 -0.00277 -0.00626 -3.14115 3.13139 -0.00351 0.00872 -3.13520 -3.13602 0.00324 0.00006 0.00001 -0.00003 0.00003 0.00000 -0.00005 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00005 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00003 0.00004 -0.00002 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0.00003 0.00000 0.00005 -0.00010 0.00004 0.00002 0.00006 -0.00005 -0.00006 -0.00002 0.00006 0.00000 0.00021 -0.00018 0.00000 -0.00001 0.00001 0.00001 0.00010 -0.00011 0.00001 0.00003 -0.00004 -0.00005 0.00006 -0.00001 0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00001 -0.00005 0.00006 0.00005 -0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00006 -0.00005 0.00011 0.00048 -0.00067 -0.00075 -0.00073 -0.00034 -0.00042 -0.00040 -0.00015 -0.00023 -0.00021 0.00156 0.00159 0.00108 0.00111 0.00091 0.00094 -0.00111 -0.00129 -0.00072 -0.00090 -0.00085 -0.00102 -0.00393 -0.00352 -0.00370 -0.00329 -0.00374 -0.00333 -0.00017 -0.00015 -0.00022 -0.00004 -0.00002 -0.00010 -0.00004 -0.00001 -0.00009 -0.00003 -0.00004 -0.00006 -0.00007 0.00002 0.00002 0.00005 0.00005 -0.00015 0.00013 0.00003 0.00031 0.00014 0.00017 -0.00003 0.00001 0.00056 0.00054 0.00055 0.00061 0.00058 0.00059 0.00063 0.00060 0.00061 0.00005 0.00004 0.00007 0.00006 -0.00002 0.00004 -0.00029 -0.00023 -0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00005 -0.00003 0.00001 -0.00003 -0.00006 -0.00003 -0.00006 0.00000 -0.00001 -0.00006 -0.00007 0.00003 0.00006 0.00001 0.00004 0.00001 0.00002 -0.00003 -0.00002 2.63890 1.88511 2.37044 2.98779 2.92220 2.96245 2.92142 2.92590 2.09184 2.08854 2.67505 2.68483 2.68331 2.68465 2.91794 2.08961 2.09273 2.67482 2.06740 2.67070 2.06610 2.66103 2.07013 2.66842 2.06803 2.09050 2.08840 2.09142 2.66576 2.07109 2.66923 2.07135 2.67500 2.07076 2.66949 2.07119 2.07067 2.07080 1.88566 1.98445 1.85036 1.82015 1.91276 1.95585 1.93632 2.03256 1.87602 1.86650 1.92823 1.89492 1.85715 2.14437 2.07938 2.05680 2.14014 2.07577 2.06308 1.94309 1.93415 1.90567 1.91569 1.90391 1.85920 2.09441 1.99933 2.18712 2.11365 2.10421 2.06528 2.10608 2.09213 2.08496 2.11779 2.08286 2.08253 2.11207 2.09110 2.07998 1.93818 1.94174 1.94121 1.88120 1.87776 1.88097 2.10066 2.08581 2.09671 2.10615 2.08214 2.09489 2.09829 2.08927 2.09562 2.10084 2.08534 2.09700 2.07899 2.10236 2.10182 2.07796 2.10298 2.10224 0.00217 3.07446 -1.21358 0.95951 2.94789 2.96707 -1.14303 0.84535 0.92182 3.09491 -1.19989 -0.13207 3.08916 1.93497 -1.12699 -2.19069 1.03054 -1.42126 1.62013 2.71346 -0.52834 0.54450 -2.69730 -2.08106 0.98698 0.07302 3.14105 2.21726 -0.99789 3.00733 0.86990 -1.17270 0.86114 -1.27629 2.96429 -1.16920 2.97655 0.93395 -3.08155 0.05035 -0.01862 3.11328 3.08559 -0.05435 0.01964 -3.12029 3.06416 -0.07197 0.02208 -3.11405 -3.05880 0.09211 -0.01296 3.13794 1.00351 3.09889 -1.08716 -3.13164 -1.03626 1.06087 -1.10067 0.99471 3.09184 0.00549 -3.13931 -3.12662 0.01177 -0.01613 3.13101 3.12003 -0.01603 -0.00745 3.13809 3.13248 -0.00516 -0.00235 -3.14077 3.12999 -0.00843 0.00720 -3.14112 -3.13116 0.00370 0.00042 -3.13886 3.13643 -0.00285 -0.00623 -3.14109 3.13139 -0.00347 0.00873 -3.13518 -3.13606 0.00322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.005661 0.001514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.101228e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 8 37 8 4 5 6 8 7 20 21 9 11 10 12 13 22 23 14 24 15 25 16 26 17 27 28 29 30 18 31 19 32 18 33 19 34 35 36 1.3964 0.9976 1.2544 1.5811 1.5463 1.5677 1.546 1.5483 1.1069 1.1052 1.4156 1.4208 1.4199 1.4207 1.5441 1.1058 1.1074 1.4155 1.094 1.4133 1.0933 1.4081 1.0955 1.4121 1.0943 1.1062 1.1051 1.1067 1.4106 1.096 1.4125 1.0961 1.4156 1.0958 1.4126 1.096 1.0957 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 4 4 4 5 5 6 3 3 3 7 7 20 3 3 9 3 3 10 4 4 4 13 13 22 1 1 2 5 5 14 6 6 15 5 5 16 6 6 17 7 7 7 28 28 29 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 37 5 6 8 6 8 8 7 20 21 20 21 21 9 11 11 10 12 12 13 22 23 22 23 23 2 3 3 14 24 24 15 25 25 16 26 26 17 27 27 28 29 30 29 30 30 18 31 31 19 32 32 18 33 33 19 34 34 16 35 35 17 36 36 108.0429 113.71 106.0338 104.2608 109.5948 112.0477 110.9567 116.4483 107.4964 106.9391 110.4825 108.5745 106.4035 122.8657 119.1375 117.8461 122.6181 118.9385 118.2036 111.3295 110.8154 109.1896 109.7644 109.0873 106.5208 120.0011 114.5412 125.3233 121.1035 120.5632 118.331 120.669 119.8648 119.4655 121.3402 119.3377 119.322 121.0151 119.8078 119.175 111.0493 111.2557 111.2203 107.7847 107.5884 107.7712 120.3586 119.5089 120.1322 120.6751 119.2985 120.0257 120.2236 119.7093 120.0668 120.3667 119.4829 120.1502 119.1177 120.458 120.4232 119.0593 120.4884 120.4522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 37 37 5 5 5 6 6 6 8 8 8 4 4 6 6 8 8 4 4 5 5 8 8 4 4 5 5 6 6 3 3 3 20 20 20 21 21 21 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 4 22 22 22 23 23 23 5 5 24 24 6 6 25 25 5 5 26 26 6 6 27 27 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 1 1 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 2 3 7 20 21 7 20 21 7 20 21 9 11 9 11 9 11 10 12 10 12 10 12 1 2 1 2 1 2 13 22 23 13 22 23 13 22 23 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 28 29 30 28 29 30 28 29 30 18 31 18 31 19 32 19 32 18 33 18 33 19 34 19 34 16 35 16 35 17 36 17 36 14 35 14 35 15 36 15 0.1183 176.1258 -69.4945 55.0188 168.9436 170.02 -65.4667 48.458 52.8253 177.3386 -68.7366 -7.6563 176.9047 110.804 -64.635 -125.5698 58.9913 -81.3682 92.9004 155.5111 -30.2204 31.2463 -154.4852 -119.0105 56.7514 4.3953 180.1571 127.2538 -56.9843 172.3172 49.8501 -67.1782 49.3424 -73.1247 169.847 -66.9881 170.5448 53.5164 -176.5582 2.8874 -1.0637 178.3819 176.7904 -3.115 1.1227 -178.7827 175.572 -4.1308 1.2634 -178.4393 -175.2642 5.2674 -0.7413 179.7903 57.4651 177.5229 -62.3211 -179.4642 -59.4064 60.7496 -63.0997 56.9581 177.1141 0.3118 -179.8717 -179.1459 0.6707 -0.9229 179.3913 178.781 -0.9048 -0.425 179.8004 179.4804 -0.2942 -0.1349 -179.9555 179.3369 -0.4838 0.4147 -179.9694 -179.4008 0.2152 0.024 -179.8425 179.7076 -0.1589 -0.3586 -179.9746 179.4152 -0.2009 0.4998 -179.6337 -179.6808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 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3.613257 2.167501 3.912250 3.435310 3.058019 4.009417 4.805881 5.476585 3.260431 4.345806 3.324535 0.000000 5.554844 4.619832 4.328256 2.795928 5.231152 5.136588 2.198855 4.671377 5.124484 5.503311 6.595275 5.920178 1.106241 6.395084 6.544054 7.623634 6.892085 7.545389 7.180521 3.006862 2.633741 3.107767 2.547509 4.286075 5.275693 6.996523 6.041106 0.000000 5.508838 5.219287 4.845034 3.521135 5.346895 6.031371 2.200619 5.042866 4.983079 6.637750 6.659862 6.795241 1.105124 6.039863 7.831981 7.483796 7.960800 7.221047 8.435681 3.773809 3.823598 2.535514 2.510424 4.144905 6.391920 7.202718 6.691977 1.786586 0.000000 5.678918 5.391337 4.280765 2.837477 4.673627 5.221115 2.201383 5.014278 4.107069 5.995248 6.082535 5.675183 1.106724 5.179290 7.034823 6.853716 6.758595 6.477514 7.382458 2.560764 3.268346 2.544393 3.104459 3.087883 6.035818 6.735649 5.471393 1.785643 1.786824 0.000000 5.620353 6.990119 4.775465 4.981630 3.450868 5.637048 5.045398 5.815086 2.175515 7.045957 3.906748 5.303572 5.703339 1.095970 7.970515 3.434034 6.483624 2.177905 7.739023 4.542119 6.057720 4.208618 5.891073 2.474506 7.554186 5.002127 4.324460 6.634156 6.129930 5.197455 0.000000 6.181254 4.648969 4.790796 5.293414 5.953637 3.448202 6.659262 5.008179 7.034566 2.171377 6.222609 3.908667 7.471515 8.159117 1.096111 7.463537 3.431645 8.357603 2.178535 5.572143 4.644784 7.354941 6.656250 7.186699 2.487506 5.671584 5.002933 7.073112 8.449569 7.772435 9.030997 0.000000 4.506940 6.298797 4.729498 6.058924 3.453288 5.114060 6.594895 5.136100 3.910632 6.202673 2.170956 4.929506 7.945145 3.432653 6.966136 1.095794 5.870344 2.181475 6.830531 6.171684 6.883266 5.984516 6.913479 5.004201 6.677802 2.487684 4.376653 8.645963 8.509951 7.934838 4.344933 7.887819 0.000000 6.806588 6.510624 4.746130 5.359153 4.864932 3.452142 6.850095 5.963076 5.344063 3.915633 5.015959 2.172215 7.596251 5.927553 3.432361 5.631600 1.096015 6.069033 2.179923 4.889374 5.449612 7.087078 7.452412 5.620757 5.008742 5.047559 2.484955 7.638641 8.659994 7.320496 6.572401 4.343956 6.091924 0.000000 5.724584 7.521926 5.499639 6.338125 3.955430 6.145792 6.607468 6.268417 3.446944 7.487406 3.442503 5.738010 7.640299 2.181204 8.310039 2.185255 6.782603 1.095749 8.012008 6.137303 7.359299 5.770425 7.207824 4.332878 8.032860 4.341146 4.813115 8.519992 8.092481 7.348157 2.516266 9.348005 2.519427 6.800059 0.000000 7.354867 6.380498 5.518335 6.079785 6.211964 3.954030 7.617466 6.296965 7.037030 3.449347 6.363279 3.445404 8.351236 7.896822 2.183246 7.297996 2.182993 8.024421 1.095821 5.922315 5.722312 8.135026 7.945210 7.244181 4.344266 6.016402 4.340290 8.098326 9.426871 8.325749 8.661239 2.516951 7.669437 2.518512 8.868110 0.000000 0.997550 2.336671 3.324131 4.186398 3.709591 4.382159 4.084416 1.951410 4.753470 4.700749 3.760754 5.554566 5.549491 5.619979 6.020444 4.802561 6.711237 5.646874 6.917747 5.161722 4.518090 4.003411 3.471165 5.198465 4.202302 3.425256 5.760067 5.939984 5.852459 6.272145 6.531064 6.519753 5.242074 7.627435 6.568884 7.946781 0.000000 0.4230581 0.3369804 0.2595557 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 10427 LenP2D= 34127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.43D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.549429265993 -807.597405487693 -0.047976221700 -807.819226169419 -0.221820681726 -806.873340861143 0.945885308276 -807.858389976310 -0.985049115167 -807.954781825015 -0.096391848705 -807.955809532405 -0.001027707390 -807.956000581547 -0.000191049142 -807.956028430983 -0.000027849436 -807.956031330387 -0.000002899404 -807.956001708022 0.000029622364 -807.956002073297 -0.000000365275 -807.956001961500 0.000000111797 -807.956002213104 -0.000000251604 -807.956002233131 -0.000000020028 -807.956002233847 -0.000000000715 -807.956002233870 -0.000000000023 -807.956002233934 -0.000000000064 -807.956002234 18 8.051557192597e+02 -4.739762881469e+03 1.697718030007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.90748228e-01 1.64466917e-01 1.00469810e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 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 1 1 1 1 0.031282879 0.009081044 0.000358841 -0.028795832 -0.021004021 -0.016102238 0.000746554 -0.003082375 0.003904953 0.001870596 -0.006720568 -0.009630940 -0.039183567 -0.064399774 -0.009846861 0.075704153 -0.039266009 -0.013816220 -0.002402167 0.000797541 -0.002534995 0.001389306 0.014973503 0.027420503 0.018257894 0.017675633 0.025348180 -0.031358786 0.024865462 -0.021633867 0.010910077 0.030803757 -0.020351680 -0.026096059 0.008985450 0.032119334 0.001744946 -0.000756316 0.002960444 0.005358466 0.005106032 0.011985859 -0.007295119 0.006813406 -0.010839185 0.001889317 0.008553439 -0.010923579 -0.007442427 0.002577055 0.013033166 0.009978851 0.010189536 0.001412523 -0.013554364 0.003805694 0.003096579 -0.001785768 0.007926469 0.004953736 -0.005866834 -0.001272826 -0.001687379 0.004985071 0.006120907 -0.001201780 0.001353852 0.001437468 -0.008233384 -0.003718014 -0.007735879 0.002864795 0.004316054 -0.004001964 -0.003690015 -0.002687885 -0.005482314 -0.003660807 0.007542430 -0.005099932 0.001973028 -0.005201954 -0.005522794 -0.000075816 0.005780244 -0.004209860 0.000575589 -0.000543314 0.000309931 0.008230468 0.002972374 0.001956163 0.005924556 -0.004158430 0.002305879 -0.004871789 0.001939780 0.004104268 -0.005202646 -0.002998621 0.000405547 0.006196019 0.004500448 0.005073280 0.000515056 -0.006359363 0.002163446 0.001097213 -0.003074788 -0.007476276 -0.009667661 0.075704153 0.015317917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.987538999384 -807.987633736895 -0.000094737511 -807.987633847543 -0.000000110648 -807.987634131739 -0.000000284196 -807.987634297374 -0.000000165634 -807.987634313444 -0.000000016070 -807.987634314856 -0.000000001412 -807.987634314923 -0.000000000068 -807.987634314984 -0.000000000061 -807.987634314951 0.000000000034 -807.987634315 10 8.038163971893e+02 -4.690739578989e+03 1.673977560025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 V V V V V V 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85930 0.95695 0.89414 1.15062 1.22623 1.06298 0.38226 0.44695 0.28572 1.13252 0.85915 0.97168 0.87074 1.13051 1.03557 1.21474 0.36274 0.29375 0.38714 1.17433 0.81370 0.71611 0.68259 0.87641 0.87867 0.83665 -0.00164 -0.00205 0.02935 1.17433 0.81406 0.72306 0.67787 0.90405 0.85536 0.88526 0.14261 0.11005 0.18498 1.17438 0.81383 0.74858 0.46150 0.83334 0.86961 0.88045 0.01133 -0.06702 -0.11779 1.17443 0.81385 0.75048 0.43812 0.87147 0.84982 0.84447 -0.14430 -0.01820 0.03722 1.17427 0.81425 0.72155 0.63283 0.88410 0.88284 0.89662 0.13684 0.10292 0.13267 1.17470 0.81374 0.80640 0.29462 0.75513 0.78460 0.87172 0.10063 0.13896 0.13704 1.17436 0.81399 0.74927 0.56941 0.83659 0.90620 0.87811 0.14212 0.15739 0.18808 1.17437 0.81400 0.75010 0.57423 0.90748 0.86294 0.84991 0.00242 0.24003 0.23471 1.17438 0.81397 0.75433 0.53754 0.84586 0.88809 0.88091 0.17673 0.03525 0.20369 1.17438 0.81397 0.75235 0.55464 0.93802 0.84153 0.83649 0.09995 0.16035 0.20478 1.17426 0.81435 0.72378 0.69482 0.92055 0.89283 0.88742 0.22983 0.18474 0.17882 1.17440 0.81410 0.75235 0.54080 0.83895 0.88546 0.88319 0.19924 0.01768 0.15954 1.17441 0.81410 0.75377 0.53611 0.92807 0.84049 0.83573 0.10067 0.11480 0.14084 1.17440 0.81413 0.75333 0.54072 0.83185 0.90480 0.87236 0.11205 0.15075 0.10782 1.17441 0.81411 0.75390 0.53537 0.91358 0.84882 0.84403 -0.02624 0.20259 0.18717 1.17442 0.81415 0.75466 0.54280 0.83903 0.89912 0.86490 0.17485 0.12095 0.05836 1.17442 0.81415 0.75475 0.54129 0.93263 0.83848 0.83236 0.11650 0.12329 0.11850 0.51333 0.26931 0.51252 0.23324 0.51533 0.25247 0.51471 0.26390 0.51925 0.23597 0.51100 0.19896 0.51682 0.24560 0.51538 0.22535 0.51046 0.27295 0.51089 0.26807 0.51083 0.28207 0.51653 0.25857 0.51627 0.25923 0.51638 0.25814 0.51635 0.25868 0.51596 0.25634 0.51603 0.25623 0.47193 0.15250 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O 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 H H H H -0.397534 -0.258554 -0.004133 -0.471635 0.391806 0.382648 -0.378898 0.122460 -0.415519 -0.410184 -0.310753 -0.376481 -0.701391 -0.265716 -0.239003 -0.262211 -0.247731 -0.243240 -0.246372 0.217364 0.254243 0.232200 0.221384 0.244784 0.290038 0.237582 0.259267 0.216590 0.221044 0.207100 0.224891 0.224498 0.225480 0.224976 0.227700 0.227731 0.375567 0.00000 3.82063914e-01 2.32508475e-01 2.11222526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9711 0.5910 0.5369 1.2572 -107.0517 -110.1366 -105.8797 -1.7743 -0.4376 -0.3745 0.6376 -2.4473 1.8097 -1.7743 -0.4376 -0.3745 -65.3478 37.3949 -34.9290 12.6153 15.9656 3.6617 15.7152 10.1670 3.1863 1.5014 -2963.9238 -2321.7515 -985.9960 -28.9541 -40.6566 22.8704 -90.6508 -148.2662 -31.2067 -849.9153 -669.2241 -588.4856 57.1569 -61.9103 -39.0042 0 -807.9876343 3.324E-9 2.447E-5 0.474041,-1.8194836,1.3454426,-1.3191157,-0.3253544,-0.278426 C01 [X(C17H18O2)] 0.3820639 0.2325085 0.2112225 @ 0.000050024 0.000032744 -0.000010628 0.000038103 0.000005110 0.000009911 -0.000053263 0.000043121 -0.000086200 -0.000012707 -0.000001796 0.000013548 0.000029434 0.000016560 0.000038967 0.000061599 0.000027629 0.000076462 0.000017392 0.000001129 0.000001846 -0.000087661 -0.000041106 0.000012970 -0.000015295 -0.000002152 -0.000013344 -0.000041172 -0.000017440 -0.000026918 -0.000021355 -0.000042772 -0.000002168 0.000069021 -0.000066403 -0.000050711 -0.000001737 -0.000004528 0.000010002 0.000003561 0.000001187 -0.000000147 0.000005244 -0.000019974 -0.000018814 0.000012233 0.000021906 -0.000006634 -0.000046105 -0.000003372 -0.000012630 -0.000003072 0.000006840 -0.000019015 0.000001321 0.000019029 0.000032427 0.000005046 0.000017848 0.000013921 -0.000004365 0.000003089 0.000007921 0.000001900 -0.000004383 0.000000482 -0.000004739 -0.000004211 0.000011133 -0.000000637 -0.000009614 -0.000000519 -0.000009061 -0.000000212 0.000013748 -0.000006330 0.000000270 -0.000010700 0.000002189 0.000014420 0.000007642 0.000001985 -0.000002155 0.000009321 0.000009121 0.000004753 0.000005812 -0.000002586 0.000004730 0.000013446 0.000004666 0.000004019 -0.000005720 -0.000001587 -0.000004921 0.000004529 -0.000003136 -0.000004511 -0.000015559 0.000005985 0.000009789 0.000001489 0.000001674 0.000002828 -0.000004834 0.000000695 0.000006333 0.000003385 -0.000006383 -0.000013784 -0.000004421 236.1806999999999 AuxInfo=1/0/N:13,7,18,19,14,16,15,17,9,11,10,12,4,5,6,8,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:37OO1CCC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s3;s5;s6;s5;s6;s7;s9;s10;s11;s12;s14s16;s15s17;s4;s4;s7;s7;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000096732 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:13,7,18,19,14,16,15,17,9,11,10,12,4,5,6,8,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:37OO1CCC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s3;s5;s6;s5;s6;s7;s9;s10;s11;s12;s14s16;s15s17;s4;s4;s7;s7;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25079.inp" -scrdir="/scratch/" chk=000096732-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 000096732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 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 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000450 0.000097 0.130792 0.028463 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.805478e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.9579924926 226 528 226 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:13,7,18,19,14,16,15,17,9,11,10,12,4,5,6,8,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:37OO1CCC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s3;s5;s6;s5;s6;s7;s9;s10;s11;s12;s14s16;s15s17;s4;s4;s7;s7;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296772 0.000000 2.476564 2.491188 0.000000 3.489578 2.958933 1.581069 0.000000 2.713313 3.763988 1.546331 2.618609 0.000000 3.636855 3.094829 1.567710 2.515299 2.544571 0.000000 3.556547 3.365443 2.660372 1.548291 3.304158 3.951694 0.000000 1.396420 1.254381 1.545978 2.468615 2.564359 2.565435 2.947369 0.000000 3.789365 4.868318 2.602065 2.966773 1.415572 3.592995 3.326881 3.718772 0.000000 4.202729 2.937725 2.621792 3.296329 3.854334 1.419940 4.667382 2.981873 4.966204 0.000000 2.842481 4.314072 2.559130 3.934766 1.420763 3.128892 4.602818 3.115237 2.429251 4.295861 0.000000 4.710445 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5.230715 6.019639 2.455446 5.372329 2.450757 7.372332 6.942893 1.412485 6.384844 1.412632 7.114438 0.000000 4.372377 4.007700 2.185736 1.106938 2.799068 2.751657 2.195894 3.432995 2.750967 3.703974 4.165661 3.123211 2.727059 4.087929 4.694049 5.146986 4.247172 5.125019 4.929815 0.000000 3.982976 2.743070 2.177043 1.105214 3.526400 2.594700 2.169992 2.725815 4.032738 2.885148 4.719975 3.594734 2.837166 5.446431 4.014576 5.969879 4.547355 6.282229 4.731884 1.771380 0.000000 3.392316 3.902893 2.860712 2.199257 2.959796 4.323713 1.105774 3.191204 2.718112 5.255735 4.187089 5.048971 2.182119 3.824328 6.562899 4.976886 6.396633 4.834765 7.062250 2.635075 3.092141 0.000000 3.195713 2.775815 2.965690 2.179634 3.799924 4.261398 1.107436 2.651870 4.106725 4.730819 4.922086 5.359616 2.174615 5.361658 6.078198 6.006338 6.576770 6.199735 6.893658 3.097206 2.452700 1.773584 0.000000 4.292004 5.003228 2.834120 2.572590 2.185328 3.848958 2.766144 4.005421 1.094014 5.146295 3.431808 3.906456 3.471490 2.161047 6.197326 3.908456 5.213024 3.429678 6.236576 2.140469 3.637322 2.247589 3.733939 0.000000 3.909508 2.175487 2.835132 3.369589 4.240669 2.181215 4.500180 2.647029 5.399483 1.093326 4.714713 3.433248 5.527067 6.655508 2.170893 6.106038 3.912800 6.963903 3.439781 4.040935 2.791283 5.180887 4.315078 5.531010 0.000000 2.654863 3.962052 2.739838 4.289837 2.178013 3.017336 5.056474 2.914413 3.424363 3.897942 1.095465 3.372922 6.520201 3.906232 4.825773 2.166500 4.420901 3.435861 5.057014 4.684937 4.876318 4.801818 5.185749 4.344341 4.239861 0.000000 4.824430 5.048289 2.757807 3.490191 2.478306 2.182113 4.795404 4.174879 2.868640 3.433830 2.912710 1.094343 5.720603 3.578626 3.906843 3.613257 2.167500 3.912250 3.435310 3.058020 4.009417 4.805881 5.476585 3.260431 4.345806 3.324535 0.000000 5.554844 4.619832 4.328256 2.795928 5.231152 5.136588 2.198855 4.671377 5.124484 5.503311 6.595275 5.920179 1.106241 6.395085 6.544054 7.623634 6.892085 7.545389 7.180521 3.006861 2.633741 3.107767 2.547509 4.286075 5.275693 6.996523 6.041107 0.000000 5.508838 5.219287 4.845034 3.521136 5.346896 6.031372 2.200620 5.042866 4.983080 6.637751 6.659863 6.795241 1.105125 6.039864 7.831982 7.483796 7.960800 7.221048 8.435681 3.773810 3.823599 2.535514 2.510424 4.144905 6.391921 7.202718 6.691978 1.786586 0.000000 5.678919 5.391337 4.280765 2.837477 4.673627 5.221115 2.201383 5.014278 4.107069 5.995249 6.082536 5.675184 1.106723 5.179291 7.034823 6.853716 6.758595 6.477514 7.382458 2.560764 3.268347 2.544393 3.104460 3.087884 6.035819 6.735649 5.471394 1.785642 1.786824 0.000000 5.620353 6.990119 4.775465 4.981630 3.450868 5.637048 5.045398 5.815086 2.175515 7.045957 3.906748 5.303571 5.703339 1.095970 7.970515 3.434034 6.483624 2.177906 7.739023 4.542119 6.057720 4.208618 5.891072 2.474506 7.554186 5.002127 4.324460 6.634156 6.129930 5.197455 0.000000 6.181254 4.648969 4.790796 5.293415 5.953638 3.448202 6.659262 5.008180 7.034566 2.171377 6.222609 3.908667 7.471515 8.159117 1.096111 7.463538 3.431645 8.357603 2.178535 5.572144 4.644784 7.354941 6.656250 7.186699 2.487506 5.671584 5.002933 7.073111 8.449569 7.772435 9.030997 0.000000 4.506940 6.298797 4.729498 6.058924 3.453288 5.114060 6.594896 5.136100 3.910632 6.202673 2.170956 4.929506 7.945145 3.432653 6.966136 1.095795 5.870344 2.181475 6.830531 6.171684 6.883266 5.984516 6.913479 5.004202 6.677802 2.487684 4.376653 8.645964 8.509951 7.934839 4.344934 7.887819 0.000000 6.806588 6.510624 4.746130 5.359154 4.864932 3.452142 6.850096 5.963077 5.344063 3.915633 5.015959 2.172215 7.596251 5.927553 3.432361 5.631600 1.096015 6.069034 2.179923 4.889375 5.449612 7.087079 7.452413 5.620757 5.008742 5.047559 2.484955 7.638642 8.659995 7.320496 6.572401 4.343956 6.091924 0.000000 5.724584 7.521927 5.499640 6.338125 3.955430 6.145792 6.607468 6.268418 3.446944 7.487407 3.442504 5.738010 7.640299 2.181204 8.310039 2.185256 6.782603 1.095749 8.012009 6.137303 7.359300 5.770425 7.207824 4.332879 8.032861 4.341147 4.813116 8.519993 8.092482 7.348157 2.516266 9.348006 2.519428 6.800060 0.000000 7.354867 6.380498 5.518334 6.079785 6.211963 3.954029 7.617466 6.296964 7.037030 3.449346 6.363278 3.445403 8.351236 7.896821 2.183246 7.297996 2.182993 8.024421 1.095821 5.922315 5.722311 8.135026 7.945210 7.244180 4.344266 6.016401 4.340289 8.098326 9.426872 8.325749 8.661239 2.516951 7.669436 2.518511 8.868110 0.000000 0.997550 2.336670 3.324131 4.186398 3.709591 4.382159 4.084416 1.951409 4.753469 4.700749 3.760754 5.554566 5.549491 5.619979 6.020444 4.802561 6.711236 5.646874 6.917747 5.161723 4.518090 4.003411 3.471165 5.198465 4.202302 3.425256 5.760067 5.939984 5.852459 6.272144 6.531065 6.519752 5.242074 7.627435 6.568884 7.946780 0.000000 C17H18O2 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 0 236.1806999999999 AuxInfo=1/0/N:13,7,18,19,14,16,15,17,9,11,10,12,4,5,6,8,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:37OO1CCC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s3;s5;s6;s5;s6;s7;s9;s10;s11;s12;s14s16;s15s17;s4;s4;s7;s7;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4230581 0.3369804 0.2595557 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= 11325 NPrTT= 57744 LenC2= 10427 LenP2D= 34127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.43D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.617307221856 -807.635369380089 -0.018062158234 -807.841035562329 -0.205666182240 -807.046541210746 0.794494351583 -807.914511068435 -0.867969857689 -807.985994931442 -0.071483863007 -807.987374257300 -0.001379325858 -807.987503298871 -0.000129041571 -807.987522892685 -0.000019593814 -807.987549817198 -0.000026924514 -807.987548537526 0.000001279673 -807.987550699536 -0.000002162010 -807.987550866707 -0.000000167171 -807.987550981179 -0.000000114472 -807.987550987645 -0.000000006465 -807.987550987825 -0.000000000181 -807.987550987866 -0.000000000041 -807.987550987895 -0.000000000028 -807.987550988 18 8.038168651750e+02 -4.690740164332e+03 1.673977755677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859018. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.46D+02 7.73D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 8.61D+01 2.86D+00. 111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.26D-01 4.72D-02. 111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.16D-04 7.48D-04. 73 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.64D-08 1.41D-05. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.64D-12 9.19D-08. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.39D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 524 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.137 -12.249 182.065 -10.306 7.483 149.976 374.355 -47.731 330.361 -38.993 28.084 285.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3370.900S 2017-06-29T03:07:23.000+02:00 -18.81560 -18.77031 -10.04193 -9.94852 -9.92040 -9.91793 -9.90601 -9.90565 -9.90477 -9.90434 -9.90353 -9.90309 -9.90277 -9.90227 -9.90166 -9.90044 -9.89678 -9.89309 -9.88447 -1.02466 -0.93987 -0.79233 -0.77067 -0.74334 -0.69949 -0.67410 -0.67260 -0.66819 -0.64792 -0.60757 -0.56787 -0.54848 -0.54327 -0.53509 -0.52602 -0.50772 -0.47410 -0.46150 -0.43395 -0.42258 -0.41889 -0.41333 -0.40489 -0.39609 -0.39062 -0.38457 -0.37601 -0.37013 -0.36735 -0.36060 -0.35053 -0.33809 -0.33010 -0.32756 -0.31847 -0.31394 -0.30571 -0.30354 -0.29588 -0.29157 -0.28536 -0.28279 -0.27663 -0.24143 -0.22682 -0.22251 -0.22074 -0.20976 -0.06010 -0.04139 -0.04018 -0.03463 -0.02831 0.03472 0.07555 0.08466 0.09149 0.09884 0.10133 0.10945 0.12125 0.12449 0.13026 0.13527 0.13677 0.13928 0.14500 0.15025 0.15369 0.16081 0.16639 0.17551 0.17587 0.18093 0.18592 0.19288 0.20526 0.21228 0.21905 0.22237 0.22983 0.23589 0.24167 0.24436 0.25432 0.26003 0.26861 0.27745 0.28015 0.28557 0.28926 0.29701 0.30243 0.30548 0.31288 0.32225 0.33472 0.34773 0.35049 0.35349 0.36309 0.36593 0.36752 0.37178 0.37716 0.38590 0.38821 0.39231 0.40344 0.40389 0.41277 0.41414 0.42613 0.43121 0.43465 0.44154 0.44461 0.45935 0.46833 0.47982 0.48818 0.49045 0.49746 0.50851 0.51259 0.51407 0.52994 0.57006 0.58166 0.59006 0.59781 0.61492 0.62195 0.62566 0.63236 0.64224 0.65284 0.66088 0.66279 0.69260 0.70311 0.71320 0.71472 0.73003 0.74993 0.75770 0.81958 0.84036 0.84403 0.86869 0.89271 0.89689 0.90586 0.91841 0.92514 0.94969 0.96131 0.97158 0.98729 0.99569 1.00090 1.04158 1.04561 1.05153 1.07809 1.08534 1.09194 1.10763 1.12177 1.14338 1.15045 1.17066 1.19287 1.21611 1.23151 1.24903 1.26384 1.32033 1.34275 1.34680 1.41401 1.42283 1.47726 1.51714 1.55360 1.68245 1.76694 22.30448 22.39497 22.45936 22.55244 22.56077 22.56521 22.57121 22.58874 22.63774 22.65577 22.67972 22.68774 22.69437 22.69798 22.75123 22.78728 22.78951 41.47482 41.56665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O 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 H H H H -0.397578 -0.258574 -0.004084 -0.471353 0.391691 0.382555 -0.378968 0.122505 -0.415230 -0.410138 -0.310823 -0.376429 -0.701538 -0.265642 -0.239058 -0.262226 -0.247806 -0.243203 -0.246339 0.217287 0.254191 0.232229 0.221390 0.244737 0.290027 0.237553 0.259232 0.216619 0.221074 0.207126 0.224841 0.224522 0.225454 0.224999 0.227650 0.227723 0.375588 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 O O C C C C C C C C C C C C C C C C C -0.021991 -0.258574 -0.004084 0.000125 0.391691 0.382555 0.074651 0.122505 -0.170494 -0.120111 -0.073270 -0.117197 -0.056719 -0.040800 -0.014536 -0.036772 -0.022808 -0.015554 -0.018616 0.00000 4.16784264e-01 -2.18889015e-01 -1.51297155e-01 2.11136733e+02 -1.22494027e+01 1.82065335e+02 -1.03058200e+01 7.48341714e+00 1.49976163e+02 -10.7794 -2.6827 -0.0009 0.0002 0.0006 2.7192 14.3934 28.7875 54.0141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9965 28.5539 53.9411 57.3313 69.5159 87.1175 135.1202 154.4346 170.4363 217.8256 234.1778 266.4001 271.6086 280.8774 303.5194 314.5989 337.9062 358.5093 403.8837 410.2627 489.4503 509.6264 544.8804 599.9814 614.3238 617.2506 622.6541 647.2805 685.9433 707.0829 709.0887 722.9835 751.4022 765.1308 771.8040 834.4219 852.8596 862.3794 872.9121 908.6548 925.9126 937.1181 942.2200 976.8616 988.7265 990.7820 992.0532 993.4655 998.8688 1007.6695 1032.6768 1033.0860 1055.0896 1071.4063 1089.9587 1092.1890 1107.4502 1128.2541 1159.6005 1173.7095 1174.1999 1201.9133 1204.5587 1209.3081 1251.6487 1276.1643 1300.9190 1312.2993 1326.9416 1333.8512 1354.1703 1373.5407 1377.8495 1390.2844 1433.4052 1435.0803 1467.7988 1475.6730 1479.1126 1479.9554 1488.5774 1491.0847 1586.5638 1591.0359 1607.0181 1613.3973 1628.1991 2972.5949 2988.3605 3000.3792 3034.4834 3058.9810 3073.8524 3076.5124 3122.2472 3122.6176 3129.7707 3133.5074 3143.9048 3149.7506 3154.1185 3160.7755 3165.9094 3169.7848 3487.2304 7.3064 4.0157 3.2541 3.4172 4.0868 3.8191 3.1033 2.3558 5.3571 2.2840 1.8668 4.2002 3.2286 4.1934 4.5712 3.0499 3.5268 7.9912 2.8843 2.8352 3.7537 3.6180 2.7438 3.3490 5.5117 6.1722 4.8735 1.7350 4.3014 1.6622 1.7938 2.7920 1.3546 2.0662 1.8345 1.6915 1.2491 1.2499 3.1738 1.7860 1.7777 1.6879 1.7195 1.3887 1.7028 3.2452 5.1625 1.3392 2.0041 2.3451 2.3596 2.2996 2.6929 2.6350 1.6629 1.6417 2.2363 1.8454 3.5168 1.0538 1.0526 1.2877 1.1385 1.9659 1.4516 1.3397 1.8133 1.2046 1.3616 1.3694 1.4322 6.4367 7.1585 1.2077 2.2711 2.2453 1.1247 1.0425 1.0609 2.0394 1.9779 1.1020 5.9670 5.8371 5.8901 6.0655 8.1230 1.0358 1.0616 1.0607 1.0980 1.1008 1.1008 1.1003 1.0845 1.0847 1.0879 1.0892 1.0932 1.0935 1.0952 1.0961 1.1005 1.0976 1.0634 0.0008 0.0019 0.0056 0.0066 0.0116 0.0171 0.0334 0.0331 0.0917 0.0638 0.0603 0.1756 0.1403 0.1949 0.2481 0.1779 0.2373 0.6051 0.2772 0.2812 0.5298 0.5536 0.4800 0.7103 1.2256 1.3855 1.1132 0.4283 1.1924 0.4897 0.5314 0.8599 0.4506 0.7127 0.6438 0.6939 0.5353 0.5477 1.4248 0.8688 0.8980 0.8734 0.8994 0.7808 0.9808 1.8769 2.9935 0.7787 1.1781 1.4030 1.4825 1.4460 1.7662 1.7821 1.1639 1.1538 1.6160 1.3841 2.7862 0.8554 0.8551 1.0960 0.9733 1.6939 1.3399 1.2855 1.8081 1.2222 1.4126 1.4354 1.5474 7.1548 8.0071 1.3753 2.7493 2.7244 1.4276 1.3375 1.3675 2.6317 2.5823 1.4436 8.8495 8.7058 8.9623 9.3025 12.6877 5.3925 5.5855 5.6259 5.9572 6.0690 6.1281 6.1361 6.2287 6.2314 6.2787 6.3010 6.3664 6.3919 6.4192 6.4517 6.4987 6.4978 7.6194 2.6195 0.5195 0.0421 0.1983 0.0861 0.4722 0.0078 0.2380 0.8315 0.2990 0.2148 0.8332 0.3200 0.4325 0.8155 0.4491 2.2507 2.5210 0.1201 0.0581 0.6695 11.4369 7.2345 71.3295 3.0334 0.7761 11.2764 106.3226 14.2626 53.4229 59.0207 12.4951 17.2369 22.8241 38.4191 1.9764 0.0798 0.6234 2.7773 5.4371 4.5927 5.2883 1.6507 0.1714 0.3386 0.3402 2.6754 0.4960 8.7015 19.1352 6.6891 14.8194 137.6914 88.3188 23.5176 3.0073 10.4431 12.9386 3.2490 0.0389 0.0406 1.7283 5.0646 4.4038 2.2456 6.4601 20.9786 1.0889 2.5794 3.6331 0.3706 1.2185 0.3952 11.4951 16.5297 5.3535 23.8830 8.6867 2.1172 44.0292 10.5212 15.5960 1.2655 2.2398 10.5007 31.7200 140.4875 38.6692 7.3293 31.1109 0.5501 1.3008 63.0321 58.2410 2.2223 0.0444 3.0693 15.0921 30.5224 25.2487 39.0253 11.9944 14.6666 18.9668 25.5250 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 1 1 1 1 0.33 0.31 -0.25 -0.11 -0.19 0.17 -0.03 -0.01 0.01 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