Gaussian 09 GINC-KIMIK2019 CBGUSER 000273027 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.15679999999986 0 1 AuxInfo=1/0/N:10,11,19,17,20,9,12,16,14,15,18,8,13,6,5,7,1,2,3,4/E:(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.2,18.1,19.1,20.1/rA:35OO1O1O1NN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s9;s10;s5s11;s1s2s8;s6;s14;s15;s15;s7s16;s17;s18s19;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s1;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25337.inp" -scrdir="/scratch/" chk=000273027.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273027 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 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 1 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 19 19 20 13 31 13 7 7 6 8 12 14 18 9 13 21 10 22 23 11 24 25 12 26 27 28 29 15 30 16 17 18 32 19 33 20 20 34 35 1.379 0.9932 1.2028 1.2205 1.2213 1.3576 1.5079 1.5044 1.3064 1.4804 1.5403 1.531 1.1259 1.5311 1.1071 1.1126 1.5323 1.1072 1.1076 1.5345 1.1103 1.1068 1.1133 1.1119 1.476 1.097 1.4027 1.4084 1.4013 1.0948 1.3973 1.0952 1.4026 1.3963 1.0911 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 8 5 3 3 4 5 5 5 9 9 13 8 8 8 10 10 22 9 9 9 11 11 24 10 10 10 12 12 26 5 5 5 11 11 28 1 1 2 6 6 15 14 14 16 15 15 18 15 15 19 7 7 16 17 17 20 18 18 19 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 8 12 12 14 4 18 18 9 13 21 13 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 2 8 8 15 30 30 16 17 17 18 32 32 19 33 33 16 20 20 20 34 34 19 35 35 113.0367 110.2637 120.8307 112.7831 123.5761 124.6049 117.7168 117.6783 109.4395 108.8808 110.982 108.4769 110.2398 108.7694 110.7133 109.601 109.5709 110.6535 109.9323 106.2682 110.0701 110.4697 109.8431 110.4433 110.0721 105.8651 111.3661 109.6667 110.5307 109.5287 109.423 106.1883 109.7548 108.304 111.4124 109.3686 110.6303 107.2928 120.2276 107.7383 131.9214 117.8945 126.7364 115.3683 118.816 121.5764 119.6057 119.0887 121.2749 119.6357 120.4618 119.3896 120.1486 119.0611 119.3212 121.6178 120.4383 119.8265 119.7352 118.7876 120.0037 121.2087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 8 12 6 6 6 12 12 12 6 6 6 8 8 8 5 5 3 3 4 4 5 5 5 13 13 13 21 21 21 5 5 9 9 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 6 6 30 30 14 14 17 17 14 14 16 16 15 15 32 32 15 15 33 33 7 7 16 16 17 17 34 34 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 6 6 8 8 8 8 8 8 12 12 12 12 12 12 14 14 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 8 14 14 9 13 21 9 13 21 11 28 29 11 28 29 15 30 16 20 16 20 10 22 23 10 22 23 10 22 23 1 2 1 2 1 2 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 5 28 29 5 28 29 5 28 29 16 17 16 17 18 32 18 32 19 33 19 33 7 20 7 20 20 34 20 34 19 35 19 35 18 35 18 35 3.9658 -179.4511 -159.9158 -25.4025 -163.582 -45.1642 74.5296 58.0341 176.4518 -63.8543 169.198 49.8599 -67.9169 -57.3178 -176.6558 65.5673 -170.8793 8.7867 179.4235 -0.568 -0.6071 179.4013 -57.0982 -179.4381 64.3177 -175.7669 61.8931 -54.351 65.235 -57.1049 -173.349 121.0434 -62.9252 -119.9354 56.096 -0.0153 176.0161 56.8173 -65.4117 178.1698 178.5407 56.3116 -60.1069 -64.3852 173.3858 56.9672 -56.2912 65.1084 -178.1486 65.9535 -172.647 -55.904 -177.5068 -56.1072 60.6357 55.807 174.4901 -67.5389 -65.6729 53.0101 170.9812 178.3045 -63.0124 54.9586 -151.8655 28.6438 28.4307 -151.06 -179.6161 0.6736 -0.1151 -179.8254 179.5859 -0.4578 0.0991 -179.9446 -179.9198 0.0716 -0.2046 179.7867 -0.0365 -179.9774 -179.9924 0.0666 179.9821 -0.052 -0.0093 179.9567 -0.0086 -179.9741 179.9324 -0.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 58435 LenC2= 9522 LenP2D= 30496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00375 0.00468 0.00595 0.00628 0.00663 0.00943 0.01641 0.01729 0.01952 0.01976 0.02015 0.02029 0.02057 0.02064 0.02096 0.02111 0.02118 0.02165 0.02302 0.02667 0.03379 0.04042 0.04089 0.04291 0.04412 0.04839 0.04936 0.05358 0.05664 0.05849 0.06214 0.07123 0.07814 0.07984 0.08131 0.08781 0.09137 0.09569 0.10567 0.12046 0.14031 0.15688 0.15934 0.16000 0.16002 0.16010 0.16062 0.16419 0.18128 0.20820 0.21657 0.21996 0.22384 0.23090 0.23340 0.24414 0.24858 0.24995 0.25014 0.25247 0.25385 0.27413 0.28049 0.28283 0.28928 0.29237 0.30312 0.31224 0.31478 0.32149 0.32265 0.32349 0.32497 0.32734 0.32854 0.32898 0.32936 0.32974 0.33959 0.34228 0.34276 0.34359 0.34691 0.35292 0.40031 0.41082 0.41675 0.44529 0.45247 0.46146 0.46485 0.48968 0.49553 0.57021 0.67660 0.75254 0.94982 1.02763 RFO step: Lambda=-4.45421946D-07. 1 2 3 0.00183364 0.00000306 0.00000000 0.00000143 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.64674 1.88250 2.35483 2.44100 2.44260 2.59306 2.80541 2.80143 2.49829 2.80429 2.92450 2.89661 2.09880 2.91506 2.08917 2.09011 2.91430 2.09604 2.08870 2.91585 2.09116 2.08983 2.08828 2.10752 2.77673 2.08287 2.68126 2.69825 2.66360 2.06828 2.66150 2.06759 2.66730 2.67050 2.06921 2.06484 1.90596 1.95241 2.13920 2.06590 2.14171 2.15987 2.06168 2.06164 1.94398 1.90121 1.91555 1.90968 1.91270 1.87954 1.93370 1.89543 1.89398 1.93709 1.92101 1.88125 1.91101 1.92118 1.91866 1.92110 1.92466 1.86692 1.94806 1.90703 1.93820 1.90267 1.89139 1.87473 1.95166 1.88784 1.91751 1.90092 1.92852 1.87525 2.14145 1.92861 2.20980 2.08802 2.16441 2.03076 2.08052 2.13322 2.06944 2.08385 2.12137 2.07797 2.10953 2.06157 2.11207 2.06986 2.07478 2.13855 2.10895 2.09007 2.08415 2.05604 2.09082 2.13632 0.02361 3.08289 -2.81447 -0.20093 -2.81678 -0.70881 1.34504 0.82841 2.93638 -1.29295 2.89449 0.80138 -1.24068 -0.80739 -2.90050 1.34063 -3.08404 0.05641 3.13910 -0.00308 -0.00195 3.13905 -0.91349 -3.04527 1.19740 -3.01649 1.13492 -0.90560 1.20954 -0.92224 -2.96276 2.10831 -1.11960 -2.04599 1.00929 0.03181 3.08709 1.01910 -1.09500 3.13601 3.12636 1.01226 -1.03993 -1.07571 3.09338 1.04119 -1.00162 1.10406 -3.11425 1.11253 -3.06497 -1.00010 -3.11490 -1.00921 1.05566 0.87438 2.95980 -1.26738 -1.23385 0.85157 2.90758 3.01405 -1.18372 0.87228 -3.09721 0.04446 0.04544 -3.09609 3.13767 -0.00386 -0.00399 3.13767 -3.13730 0.00920 0.00436 -3.13233 -3.14090 0.00130 0.00062 -3.14036 -0.00195 -3.13962 3.13460 -0.00308 -3.13983 -0.00108 0.00115 3.13989 -0.00082 -3.13949 3.13687 -0.00180 0.00008 0.00005 0.00005 -0.00003 -0.00003 -0.00010 -0.00005 0.00001 -0.00002 0.00024 -0.00008 0.00005 0.00003 0.00006 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00000 0.00006 0.00000 -0.00007 -0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 0.00008 -0.00008 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00006 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00005 -0.00005 0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00001 -0.00011 -0.00006 0.00017 -0.00002 0.00004 -0.00002 -0.00011 -0.00015 0.00026 0.00001 0.00001 -0.00002 -0.00014 0.00015 -0.00002 -0.00023 -0.00023 -0.00058 0.00036 -0.00098 -0.00118 -0.00138 -0.00144 -0.00165 -0.00185 0.00108 0.00114 0.00138 0.00183 0.00189 0.00213 0.00311 -0.00095 0.00015 0.00006 0.00004 -0.00005 0.00026 0.00024 0.00018 0.00073 0.00071 0.00065 0.00052 0.00050 0.00044 0.00206 0.00208 0.00182 0.00184 0.00221 0.00223 0.00068 0.00070 0.00056 0.00057 0.00059 0.00045 0.00057 0.00059 0.00046 -0.00025 -0.00014 -0.00025 -0.00029 -0.00018 -0.00029 -0.00016 -0.00005 -0.00016 -0.00107 -0.00140 -0.00119 -0.00095 -0.00129 -0.00108 -0.00092 -0.00125 -0.00104 -0.00226 -0.00239 0.00149 0.00137 -0.00035 -0.00010 -0.00023 0.00002 0.00023 -0.00008 0.00011 -0.00021 0.00018 0.00027 -0.00006 0.00003 -0.00001 -0.00003 0.00031 0.00030 -0.00008 -0.00001 -0.00017 -0.00010 0.00004 -0.00003 0.00005 -0.00002 2.64692 1.88254 2.35478 2.44076 2.44236 2.59277 2.80530 2.80149 2.49824 2.80512 2.92417 2.89689 2.09883 2.91509 2.08912 2.09015 2.91434 2.09603 2.08868 2.91563 2.09117 2.08981 2.08829 2.10763 2.77691 2.08288 2.68137 2.69824 2.66339 2.06828 2.66161 2.06756 2.66717 2.67058 2.06921 2.06483 1.90584 1.95247 2.13869 2.06671 2.14173 2.16024 2.06148 2.06147 1.94395 1.90082 1.91562 1.90974 1.91300 1.87953 1.93371 1.89529 1.89414 1.93718 1.92085 1.88129 1.91085 1.92121 1.91867 1.92115 1.92464 1.86701 1.94819 1.90680 1.93833 1.90282 1.89125 1.87470 1.95178 1.88746 1.91742 1.90102 1.92873 1.87527 2.14167 1.92859 2.20959 2.08810 2.16436 2.03071 2.08058 2.13316 2.06945 2.08373 2.12131 2.07814 2.10951 2.06162 2.11205 2.06975 2.07463 2.13881 2.10896 2.09008 2.08414 2.05590 2.09098 2.13630 0.02339 3.08265 -2.81505 -0.20058 -2.81776 -0.70999 1.34366 0.82697 2.93474 -1.29480 2.89557 0.80252 -1.23930 -0.80556 -2.89861 1.34276 -3.08093 0.05546 3.13925 -0.00302 -0.00191 3.13900 -0.91323 -3.04503 1.19758 -3.01576 1.13563 -0.90495 1.21006 -0.92174 -2.96232 2.11037 -1.11751 -2.04418 1.01112 0.03402 3.08932 1.01978 -1.09429 3.13657 3.12692 1.01285 -1.03947 -1.07514 3.09397 1.04165 -1.00187 1.10392 -3.11450 1.11224 -3.06515 -1.00039 -3.11505 -1.00927 1.05550 0.87332 2.95840 -1.26857 -1.23480 0.85028 2.90650 3.01313 -1.18498 0.87124 -3.09947 0.04207 0.04693 -3.09472 3.13732 -0.00396 -0.00422 3.13768 -3.13707 0.00911 0.00447 -3.13253 -3.14072 0.00157 0.00056 -3.14033 -0.00196 -3.13965 3.13491 -0.00278 -3.13991 -0.00109 0.00098 3.13980 -0.00078 -3.13952 3.13692 -0.00182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000031 0.008264 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.013512e-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 1 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 19 19 20 13 31 13 7 7 6 8 12 14 18 9 13 21 10 22 23 11 24 25 12 26 27 28 29 15 30 16 17 18 32 19 33 20 20 34 35 1.4006 0.9962 1.2461 1.2917 1.2926 1.3722 1.4846 1.4825 1.322 1.484 1.5476 1.5328 1.1106 1.5426 1.1055 1.106 1.5422 1.1092 1.1053 1.543 1.1066 1.1059 1.1051 1.1153 1.4694 1.1022 1.4189 1.4279 1.4095 1.0945 1.4084 1.0941 1.4115 1.4132 1.095 1.0927 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 6 6 8 5 3 3 4 5 5 5 9 9 13 8 8 8 10 10 22 9 9 9 11 11 24 10 10 10 12 12 26 5 5 5 11 11 28 1 1 2 6 6 15 14 14 16 15 15 18 15 15 19 7 7 16 17 17 20 18 18 19 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 8 12 12 14 4 18 18 9 13 21 13 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 2 8 8 15 30 30 16 17 17 18 32 32 19 33 33 16 20 20 20 34 34 19 35 35 109.2036 111.865 122.5674 118.3676 122.7109 123.7514 118.1254 118.1232 111.3816 108.9316 109.7532 109.4164 109.5896 107.6894 110.7929 108.6003 108.5169 110.9872 110.0656 107.7876 109.4929 110.0757 109.9309 110.0708 110.2746 106.9667 111.6156 109.2649 111.0507 109.0152 108.3684 107.4142 111.8218 108.1654 109.8651 108.915 110.4959 107.4441 122.6962 110.501 126.612 119.6346 124.0114 116.354 119.2051 122.2247 118.5702 119.3955 121.5456 119.0589 120.8673 118.1195 121.0126 118.5941 118.876 122.5299 120.8341 119.7523 119.4132 117.8025 119.7953 122.4019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 31 31 8 12 6 6 6 12 12 12 6 6 6 8 8 8 5 5 3 3 4 4 5 5 5 13 13 13 21 21 21 5 5 9 9 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 6 6 30 30 14 14 17 17 14 14 16 16 15 15 32 32 15 15 33 33 7 7 16 16 17 17 34 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 6 6 8 8 8 8 8 8 12 12 12 12 12 12 14 14 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 8 14 14 9 13 21 9 13 21 11 28 29 11 28 29 15 30 16 20 16 20 10 22 23 10 22 23 10 22 23 1 2 1 2 1 2 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 5 28 29 5 28 29 5 28 29 16 17 16 17 18 32 18 32 19 33 19 33 7 20 7 20 20 34 20 34 19 35 19 35 18 35 18 1.353 176.6365 -161.2571 -11.5125 -161.3894 -40.6116 77.0654 47.4646 168.2424 -74.0806 165.8418 45.9157 -71.0856 -46.2601 -166.1862 76.8125 -176.7026 3.2323 179.8571 -0.1767 -0.1118 179.8544 -52.339 -174.481 68.6059 -172.8321 65.0259 -51.8872 69.3013 -52.8407 -169.7538 120.7971 -64.1482 -117.2267 57.828 1.8225 176.8772 58.3903 -62.7386 179.6799 179.127 57.998 -59.5834 -61.6337 177.2374 59.6559 -57.3888 63.258 -178.4335 63.7431 -175.6101 -57.3016 -178.4705 -57.8238 60.4847 50.0985 169.5841 -72.6155 -70.6941 48.7914 166.5918 172.6921 -67.8224 49.978 -177.4569 2.5471 2.6034 -177.3926 179.775 -0.2212 -0.2288 179.775 -179.7543 0.5269 0.2497 -179.4692 -179.9606 0.0746 0.0357 -179.9292 -0.1115 -179.887 179.5992 -0.1763 -179.8989 -0.0621 0.0658 179.9027 -0.0471 -179.8795 179.7292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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|-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 0 262.15679999999986 AuxInfo=1/0/N:10,11,19,17,20,9,12,16,14,15,18,8,13,6,5,7,1,2,3,4/E:(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.2,18.1,19.1,20.1/rA:35OO1O1O1NN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s9;s10;s5s11;s1s2s8;s6;s14;s15;s15;s7s16;s17;s18s19;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s1;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240237 0.000000 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8.190174 7.049278 9.350003 8.386224 9.470075 2.456191 0.000000 3.864922 2.728816 11.054850 10.060097 2.811967 3.932130 9.967498 2.169221 1.106037 2.184862 2.773989 3.343984 2.668072 5.060184 6.273864 7.500292 6.515180 8.689595 7.871137 8.885346 3.084311 1.786792 0.000000 4.862330 5.074345 11.348008 10.024073 3.278816 4.529707 10.164935 2.812817 2.187343 1.109177 2.186928 2.833216 4.249460 5.360767 6.742614 7.744545 7.332905 9.057720 8.717573 9.519915 2.684417 2.527858 3.103160 0.000000 5.592588 5.132353 12.285053 10.932282 3.939757 5.306521 11.089246 3.503452 2.182578 1.105291 2.186622 3.510597 4.687474 6.189707 7.606721 8.637050 8.171038 9.969450 9.577904 10.421089 3.853324 2.533737 2.520507 1.779734 0.000000 5.685709 4.598390 10.473661 9.032628 2.839301 4.049470 9.259599 3.367722 2.775787 2.174624 1.106594 2.172110 4.448574 4.612562 6.019939 6.890624 6.783751 8.238576 8.155998 8.826614 4.120901 3.790293 2.571071 3.095402 2.501625 0.000000 6.373162 5.860582 10.725528 9.072617 3.439038 4.638085 9.460800 3.968958 3.493304 2.196930 1.105888 2.163169 5.376451 4.999630 6.461965 7.164680 7.410654 8.568970 8.778328 9.316372 4.297015 4.357978 3.796468 2.524186 2.545471 1.783265 0.000000 5.542737 4.913389 8.260616 6.708767 2.107207 2.707881 7.009194 3.447523 3.902150 3.492030 2.169682 1.105071 4.528535 2.649146 4.057570 4.696003 5.134352 6.093639 6.440766 6.871908 3.926655 4.965222 4.056922 3.864261 4.328309 2.421151 2.535214 0.000000 5.023425 5.132095 8.807297 7.326899 2.136602 2.900245 7.579527 2.961376 3.515150 2.917172 2.197661 1.115252 4.340763 3.124726 4.515871 5.252014 5.466765 6.617124 6.793514 7.312908 2.926803 4.366089 4.141024 2.758571 3.905865 3.094314 2.447481 1.789937 0.000000 5.473940 5.185025 6.254864 4.837617 2.691523 2.143077 5.016004 4.095384 5.143697 5.123748 4.082417 2.617748 4.763607 1.102205 2.193588 2.663297 3.495243 4.068879 4.659837 4.912736 4.371734 6.105003 5.361214 5.301176 6.108632 4.361405 4.501402 2.061760 2.754394 0.000000 0.996176 2.403937 9.782492 9.650760 4.227593 4.011548 9.043905 3.282326 4.225298 5.624680 6.213929 5.635797 1.967712 5.173994 5.513719 6.910648 4.810080 7.569772 5.750123 7.103113 3.364425 4.080238 4.439561 5.790805 6.379955 6.411538 7.246361 6.316877 5.947001 6.132936 0.000000 7.144313 6.988230 3.957286 2.409821 5.000519 4.045893 2.673860 6.305506 7.500723 7.553188 6.489660 5.041988 6.671788 2.730940 2.199086 1.094489 3.454531 2.164079 3.923130 3.449518 6.472701 8.414676 7.679106 7.662742 8.543203 6.704915 6.799018 4.380490 5.010667 2.436475 7.629207 0.000000 3.674019 3.784649 6.094957 6.081565 3.827225 2.552546 5.371580 4.262724 5.696046 6.614509 6.309127 5.054796 3.611754 2.741217 2.169903 3.429868 1.094124 3.887666 2.183715 3.449381 4.507328 6.245608 5.793818 6.836862 7.614910 6.439287 7.187020 5.118516 5.340004 3.826387 3.742040 4.352582 0.000000 5.813830 6.037910 4.850120 5.774351 6.289602 4.953196 4.661119 6.762314 8.203774 9.117547 8.735243 7.398654 6.005759 4.705191 3.455690 3.924193 2.170991 3.414480 1.094979 2.171608 6.907557 8.704883 8.267211 9.295178 10.126608 8.836577 9.551048 7.296437 7.588031 5.624590 5.621685 5.018093 2.515548 0.000000 7.934011 8.060789 2.435027 3.977578 7.566706 6.208311 2.694050 8.391805 9.836393 10.465075 9.782727 8.322552 7.968564 5.426541 3.957589 3.452829 3.456354 2.172302 2.201320 1.092666 8.504552 10.498409 9.927636 10.595370 11.505483 9.906376 10.403733 7.950540 8.389595 5.979327 7.922838 4.331652 4.371633 2.536621 0.000000 0.7142925 0.1383104 0.1189715 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 58435 LenC2= 9477 LenP2D= 30327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.11D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -967.711585504510 -967.736970840658 -0.025385336148 -965.052441533534 2.684529307123 -967.934820867280 -2.882379333746 -968.121762355324 -0.186941488044 -968.153471016756 -0.031708661431 -968.184683568576 -0.031212551821 -968.192507456033 -0.007823887457 -968.196049312541 -0.003541856508 -968.196175381280 -0.000126068739 -968.196207818087 -0.000032436807 -968.196213252759 -0.000005434672 -968.196221255182 -0.000008002423 -968.196226440197 -0.000005185015 -968.196227996482 -0.000001556285 -968.196065147824 0.000162848658 -968.196065329037 -0.000000181213 -968.196065251790 0.000000077247 -968.196065372740 -0.000000120951 -968.196065420779 -0.000000048039 -968.196065423226 -0.000000002447 -968.196065423326 -0.000000000100 -968.196065423371 -0.000000000045 -968.196065423365 0.000000000005 -968.196065423 24 9.647197344114e+02 -5.239469148135e+03 1.817809896624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58486943e+00 -1.40661459e-01 -4.73443022e-02 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 8 8 8 8 7 7 7 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 -0.003210360 0.004097779 0.029358168 0.001050380 0.022958707 -0.067507779 -0.082262888 0.049488749 0.002597028 0.013575693 -0.091565706 0.024798879 0.022521136 -0.011096200 0.019063996 -0.007283229 0.011911277 -0.008322735 0.056293624 0.034667500 -0.022427715 0.001029396 -0.002864140 -0.010082396 0.006435925 0.004031294 -0.002854324 0.008642245 -0.002809101 -0.000324076 0.001287927 -0.006741852 -0.004863824 -0.005858857 -0.000701134 -0.012081701 -0.004220547 -0.024219646 0.053651151 -0.012759961 0.002177243 0.002872694 0.012510862 -0.008777175 0.001219847 -0.006882328 -0.008720251 0.001289299 0.008513497 0.009501077 -0.003078351 0.007868304 0.003573632 -0.002812896 0.001668534 0.008735749 -0.002092547 -0.015757881 0.003318317 0.002465189 -0.002144449 0.001877724 -0.010314043 -0.001238609 -0.000200614 0.001381153 -0.002732292 -0.000905693 0.003587518 -0.001586207 0.000058843 0.001463275 -0.000825877 0.000275944 -0.000148749 -0.001074333 0.001152896 0.002294517 -0.001075334 -0.000182711 0.001217059 0.003814910 0.003310341 0.002365600 -0.000900425 0.002920135 0.002027652 0.003508601 -0.004185146 0.000234857 0.001240336 0.000036270 -0.004473300 -0.000538061 0.000222920 -0.000005822 0.000763319 -0.002047468 0.000244739 -0.000491254 0.002286540 -0.000983780 0.000118203 -0.001586101 0.000241415 0.091565706 0.018493638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -968.219500360105 -968.219672115048 -0.000171754943 -968.219670142009 0.000001973039 -968.219673038990 -0.000002896981 -968.219626483983 0.000046555007 -968.219616344589 0.000010139394 -968.219626556162 -0.000010211573 -968.219627000040 -0.000000443878 -968.219627083461 -0.000000083421 -968.219627094929 -0.000000011468 -968.219627095916 -0.000000000987 -968.219627095895 0.000000000020 -968.219627095964 -0.000000000069 -968.219627096 13 9.638111347848e+02 -5.209251427447e+03 1.803286112672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -18.821985 -18.794460 -18.794397 -18.776563 -14.204977 -14.068095 -14.046892 -10.049404 -9.970154 -9.969551 -9.954774 -9.941116 -9.939625 -9.930426 -9.930371 -9.927700 -9.924308 -9.920988 -9.920122 -9.918257 -1.103228 -1.027819 -0.952377 -0.947565 -0.945953 -0.818929 -0.803245 -0.747116 -0.733240 -0.725582 -0.703573 -0.645134 -0.634703 -0.621084 -0.587701 -0.562974 -0.557101 -0.533388 -0.505282 -0.496353 -0.480009 -0.467823 -0.462270 -0.451314 -0.448768 -0.442833 -0.429967 -0.421314 -0.418220 -0.414999 -0.407268 -0.401025 -0.394384 -0.390758 -0.372062 -0.359611 -0.351555 -0.340005 -0.335815 -0.333002 -0.328120 -0.315387 -0.309188 -0.308269 -0.285201 -0.265101 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13239 0.85934 0.95686 0.88864 1.25478 1.01396 1.17131 0.50608 0.22517 0.40188 1.13255 0.85912 0.97996 0.84613 1.02516 1.27215 1.07621 0.37206 0.41646 0.23315 1.13276 0.85883 0.99095 0.93072 0.98693 1.25976 1.03956 0.24572 0.39272 0.37185 1.13276 0.85883 0.99066 0.92972 1.36611 0.87879 1.04209 0.45166 0.18854 0.37419 1.15927 0.83098 0.82574 0.75924 0.88685 0.93712 1.20440 0.06574 0.08590 0.39170 1.15981 0.83018 0.89082 0.78001 0.87333 1.16022 0.85638 -0.09678 0.25737 0.27775 1.15967 0.83046 0.89520 0.65016 0.98665 0.96091 0.95790 0.13664 0.09000 0.31293 1.17433 0.81405 0.73697 0.56800 0.84694 0.82082 0.94030 0.01483 0.01962 0.14279 1.17427 0.81421 0.72330 0.63863 0.86011 0.88149 0.92828 0.12571 0.10301 0.18768 1.17428 0.81427 0.72250 0.62814 0.89768 0.85348 0.91104 0.17424 0.06033 0.17963 1.17427 0.81424 0.72279 0.63312 0.84215 0.90952 0.91409 0.04296 0.15582 0.18141 1.17430 0.81426 0.73229 0.64556 0.92518 0.77564 0.94094 0.10826 0.06419 0.20991 1.17469 0.81377 0.81295 0.24956 0.71135 0.87995 0.82156 0.17802 0.13436 0.06509 1.17427 0.81416 0.75441 0.53478 0.87491 0.92632 0.82749 0.00245 0.20796 0.26242 1.17439 0.81389 0.75855 0.43760 0.91260 0.91932 0.76531 -0.16927 -0.28799 0.20888 1.17434 0.81396 0.74924 0.59818 0.90760 0.96045 0.75588 0.13514 0.19577 0.22914 1.17440 0.81399 0.75633 0.57760 0.95149 0.91866 0.73107 0.13243 0.10190 0.21515 1.17440 0.81397 0.76886 0.35417 0.82841 0.90089 0.84390 -0.10692 -0.18400 0.22552 1.17441 0.81412 0.75541 0.52837 0.91090 0.94676 0.75099 -0.08400 0.14068 0.24489 1.17438 0.81408 0.75545 0.56028 0.96253 0.90398 0.74716 0.14833 0.08549 0.21917 0.51139 0.22715 0.51255 0.26985 0.50923 0.25217 0.51268 0.28471 0.51378 0.25359 0.51183 0.26941 0.51245 0.27819 0.51479 0.25851 0.50977 0.26729 0.51486 0.27246 0.47325 0.14688 0.50685 0.21591 0.51124 0.21604 0.51442 0.25012 0.50699 0.20776 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 O O O O N N N 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 -0.410409 -0.212958 -0.209794 -0.213347 -0.146936 0.010917 0.019480 -0.078640 -0.436680 -0.415586 -0.390360 -0.390533 0.158713 -0.379185 0.466724 -0.519688 -0.373016 0.380808 -0.182522 -0.370854 0.261452 0.217600 0.238599 0.202606 0.232626 0.218758 0.209364 0.226699 0.222936 0.212681 0.379864 0.277241 0.272723 0.235463 0.285253 0.00000 3.03001967e+00 1.35554092e-01 4.76991346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7015 0.3445 1.2124 7.8040 -135.9283 -104.2250 -123.0108 -21.1234 7.6275 4.6213 -14.8736 16.8297 -1.9561 -21.1234 7.6275 4.6213 279.0746 67.7338 -52.5768 24.5083 59.2155 -26.6773 -23.9886 -12.7560 -8.8034 3.5519 -10119.2928 -1507.0426 -298.8979 -519.1305 354.3691 -72.1110 53.3005 204.8141 -0.4715 -1792.3633 -1568.0114 -374.9315 68.8635 104.5616 -38.8988 0 -968.2196271 7.75E-9 6.169E-5 -11.0581668,12.5124885,-1.4543218,-15.7047519,5.6708784,3.4357983 C01 [X(C13H15N3O4)] 3.0300197 0.1355541 0.4769913 @ 0.000001440 0.000025295 0.000063829 -0.000026448 -0.000004077 -0.000057628 0.000033970 -0.000001672 -0.000003728 0.000013291 0.000028966 0.000001012 0.000042961 0.000047202 -0.000039367 0.000071579 -0.000019563 -0.000004439 -0.000242986 -0.000171388 0.000026661 0.000078810 -0.000040988 -0.000028465 -0.000098211 0.000063604 0.000002786 0.000057065 -0.000019683 -0.000000831 -0.000057678 0.000002643 0.000026319 -0.000001094 -0.000065320 -0.000028080 -0.000004961 -0.000011922 0.000011100 0.000057797 -0.000013022 0.000186879 -0.000003560 0.000031897 -0.000076476 -0.000134533 -0.000072272 -0.000001759 0.000030355 0.000013862 -0.000036050 0.000335184 0.000189516 -0.000006169 0.000033139 0.000009178 -0.000001376 -0.000123482 -0.000065293 0.000002773 -0.000018296 0.000015905 0.000031196 -0.000031578 0.000000210 0.000000006 0.000013763 -0.000012687 -0.000015330 -0.000013343 0.000006665 -0.000010083 -0.000004407 0.000003172 -0.000002010 0.000014035 0.000008123 0.000008793 -0.000002661 0.000002605 0.000001954 -0.000027690 0.000023883 -0.000016581 -0.000005957 -0.000013892 0.000029817 0.000005098 0.000000978 -0.000052629 -0.000010367 0.000043444 -0.000023275 0.000009558 0.000014893 -0.000003576 -0.000009982 -0.000009712 0.000011232 0.000004374 -0.000001009 0.000002655 0.000014814 -0.000009544 0.000000840 262.15679999999986 AuxInfo=1/0/N:10,11,19,17,20,9,12,16,14,15,18,8,13,6,5,7,1,2,3,4/E:(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.2,18.1,19.1,20.1/rA:35OO1O1O1NN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s9;s10;s5s11;s1s2s8;s6;s14;s15;s15;s7s16;s17;s18s19;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s1;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000273027 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15679999999986 0 1 AuxInfo=1/0/N:10,11,19,17,20,9,12,16,14,15,18,8,13,6,5,7,1,2,3,4/E:(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.2,18.1,19.1,20.1/rA:35OO1O1O1NN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s9;s10;s5s11;s1s2s8;s6;s14;s15;s15;s7s16;s17;s18s19;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s1;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26035.inp" -scrdir="/scratch/" chk=000273027-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 000273027 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 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| 0.000340 0.000071 0.039720 0.013436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.379730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1473.9345748488 230 540 230 73 73 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 35 35 35 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 0 262.15679999999986 AuxInfo=1/0/N:10,11,19,17,20,9,12,16,14,15,18,8,13,6,5,7,1,2,3,4/E:(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.2,18.1,19.1,20.1/rA:35OO1O1O1NN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s9;s10;s5s11;s1s2s8;s6;s14;s15;s15;s7s16;s17;s18s19;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s1;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323803 0.000000 9.610013 9.633987 0.000000 9.270602 9.173552 2.279155 0.000000 3.443021 3.058121 8.474646 7.399429 0.000000 3.380458 3.184576 7.234525 6.371083 1.372186 0.000000 8.775812 8.747020 1.291722 1.292568 7.343335 6.162688 0.000000 2.411422 2.486095 9.562436 8.670557 1.484560 2.367303 8.500909 0.000000 3.470432 3.059866 10.933018 9.902906 2.504822 3.705319 9.829713 1.547578 0.000000 4.773331 4.478894 11.258293 9.950126 2.916385 4.273194 10.072148 2.543515 1.542581 0.000000 5.376282 4.756711 10.324654 8.848284 2.505814 3.796271 9.093820 2.965815 2.519034 1.542180 0.000000 4.784764 4.413816 8.847805 7.425151 1.482455 2.504108 7.623641 2.548117 2.969225 2.551930 1.543003 0.000000 1.400594 1.246121 9.471205 8.920033 2.455608 2.671163 8.539562 1.532819 2.514298 3.884741 4.311312 3.837031 0.000000 4.596199 4.391286 6.121631 5.084911 2.364600 1.322037 4.978792 3.606270 4.858198 5.160295 4.367031 2.897523 3.981436 0.000000 5.136183 5.059148 4.823709 4.188209 3.700449 2.414112 3.791849 4.752884 6.117935 6.570127 5.829827 4.366168 4.766534 1.469380 0.000000 6.528968 6.440725 3.648026 2.769562 4.855562 3.691112 2.488181 6.032185 7.342274 7.613453 6.698662 5.215618 6.165564 2.491343 1.418859 0.000000 4.667542 4.731077 5.020565 5.015114 4.253072 2.885547 4.277630 4.961595 6.402186 7.142558 6.638284 5.260055 4.542151 2.536805 1.427852 2.447378 0.000000 7.329372 7.321683 2.382844 2.383524 6.113997 4.854845 1.483967 7.184794 8.556850 8.936525 8.075122 6.592120 7.117401 3.781394 2.441954 1.409514 2.793674 0.000000 5.763297 5.901298 4.188024 4.801826 5.661275 4.292801 3.777384 6.330949 7.780746 8.548849 8.031280 6.633811 5.794070 3.823644 2.466953 2.829235 1.408406 2.418680 0.000000 7.036390 7.126236 2.776202 3.653079 6.484246 5.131206 2.493478 7.346361 8.781679 9.380956 8.690790 7.230714 6.995367 4.334511 2.865318 2.473589 2.453759 1.411474 1.413168 0.000000 2.374712 3.326260 9.660834 8.786664 2.133523 2.782058 8.616344 1.110637 2.186566 2.862984 3.463611 2.936273 2.148867 3.901230 4.972594 6.203826 5.168575 7.323680 6.487816 7.479059 0.000000 3.391651 3.377617 11.729546 10.801406 3.442816 4.515409 10.665381 2.169944 1.105541 2.196220 3.492525 3.980213 2.777707 5.736522 6.914289 8.190174 7.049278 9.350003 8.386223 9.470075 2.456191 0.000000 3.864922 2.728816 11.054850 10.060098 2.811967 3.932131 9.967498 2.169222 1.106037 2.184862 2.773989 3.343983 2.668072 5.060185 6.273865 7.500292 6.515181 8.689595 7.871137 8.885346 3.084311 1.786792 0.000000 4.862330 5.074345 11.348008 10.024073 3.278816 4.529707 10.164935 2.812817 2.187343 1.109178 2.186928 2.833216 4.249460 5.360767 6.742614 7.744545 7.332905 9.057719 8.717573 9.519915 2.684417 2.527859 3.103161 0.000000 5.592588 5.132352 12.285053 10.932282 3.939756 5.306521 11.089246 3.503452 2.182578 1.105291 2.186621 3.510596 4.687474 6.189707 7.606721 8.637050 8.171038 9.969450 9.577903 10.421089 3.853323 2.533737 2.520507 1.779734 0.000000 5.685709 4.598390 10.473661 9.032629 2.839302 4.049471 9.259599 3.367723 2.775788 2.174624 1.106594 2.172111 4.448574 4.612563 6.019940 6.890625 6.783752 8.238577 8.155998 8.826615 4.120901 3.790293 2.571071 3.095402 2.501624 0.000000 6.373162 5.860582 10.725528 9.072618 3.439038 4.638085 9.460801 3.968959 3.493304 2.196930 1.105888 2.163169 5.376451 4.999630 6.461965 7.164680 7.410655 8.568970 8.778328 9.316372 4.297015 4.357978 3.796468 2.524186 2.545470 1.783265 0.000000 5.542737 4.913389 8.260616 6.708768 2.107207 2.707882 7.009195 3.447524 3.902150 3.492029 2.169683 1.105071 4.528535 2.649147 4.057570 4.696003 5.134353 6.093639 6.440766 6.871908 3.926655 4.965222 4.056923 3.864261 4.328309 2.421151 2.535214 0.000000 5.023424 5.132095 8.807297 7.326900 2.136602 2.900245 7.579528 2.961376 3.515149 2.917171 2.197661 1.115252 4.340763 3.124727 4.515871 5.252014 5.466765 6.617124 6.793514 7.312908 2.926803 4.366089 4.141024 2.758571 3.905865 3.094314 2.447481 1.789937 0.000000 5.473940 5.185025 6.254864 4.837618 2.691523 2.143077 5.016004 4.095385 5.143697 5.123747 4.082418 2.617748 4.763607 1.102206 2.193589 2.663297 3.495243 4.068879 4.659837 4.912736 4.371734 6.105003 5.361214 5.301176 6.108632 4.361405 4.501402 2.061760 2.754394 0.000000 0.996176 2.403937 9.782492 9.650761 4.227593 4.011547 9.043906 3.282326 4.225298 5.624680 6.213930 5.635796 1.967712 5.173994 5.513720 6.910648 4.810080 7.569772 5.750123 7.103113 3.364426 4.080237 4.439561 5.790805 6.379955 6.411538 7.246361 6.316877 5.947001 6.132937 0.000000 7.144313 6.988230 3.957286 2.409822 5.000518 4.045893 2.673860 6.305505 7.500722 7.553187 6.489660 5.041988 6.671787 2.730940 2.199085 1.094490 3.454530 2.164079 3.923130 3.449518 6.472700 8.414675 7.679105 7.662741 8.543202 6.704915 6.799018 4.380490 5.010667 2.436474 7.629207 0.000000 3.674019 3.784650 6.094956 6.081565 3.827226 2.552546 5.371579 4.262724 5.696047 6.614509 6.309128 5.054797 3.611754 2.741217 2.169903 3.429867 1.094124 3.887666 2.183715 3.449380 4.507328 6.245609 5.793819 6.836862 7.614910 6.439288 7.187021 5.118516 5.340004 3.826387 3.742040 4.352581 0.000000 5.813830 6.037910 4.850120 5.774352 6.289602 4.953195 4.661119 6.762313 8.203774 9.117546 8.735243 7.398653 6.005758 4.705190 3.455690 3.924193 2.170991 3.414480 1.094979 2.171608 6.907557 8.704883 8.267211 9.295178 10.126607 8.836577 9.551048 7.296437 7.588031 5.624590 5.621685 5.018093 2.515547 0.000000 7.934011 8.060790 2.435027 3.977578 7.566706 6.208311 2.694050 8.391805 9.836393 10.465074 9.782727 8.322552 7.968564 5.426541 3.957589 3.452829 3.456354 2.172302 2.201321 1.092666 8.504552 10.498409 9.927637 10.595370 11.505483 9.906377 10.403733 7.950541 8.389596 5.979327 7.922838 4.331652 4.371633 2.536621 0.000000 C13H15N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:10,11,19,17,20,9,12,16,14,15,18,8,13,6,5,7,1,2,3,4/E:(19,20)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.2,18.1,19.1,20.1/rA:35OO1O1O1NN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s9;s10;s5s11;s1s2s8;s6;s14;s15;s15;s7s16;s17;s18s19;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s1;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7142925 0.1383104 0.1189715 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= 58435 LenC2= 9477 LenP2D= 30327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.11D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -967.711156817467 -967.741430981909 -0.030274164442 -965.127949521451 2.613481460458 -967.921168689182 -2.793219167731 -968.116724036416 -0.195555347235 -967.831632444482 0.285091591935 -968.160989665059 -0.329357220578 -968.199489956979 -0.038500291920 -968.215086734872 -0.015596777892 -968.219249099324 -0.004162364452 -968.219602245532 -0.000353146208 -968.219631388697 -0.000029143166 -968.219635969876 -0.000004581178 -968.219588436865 0.000047533011 -968.219585984656 0.000002452209 -968.219589085187 -0.000003100532 -968.219589088291 -0.000000003103 -968.219589180122 -0.000000091832 -968.219589228648 -0.000000048526 -968.219589234424 -0.000000005775 -968.219589234669 -0.000000000245 -968.219589234729 -0.000000000060 -968.219589234747 -0.000000000018 -968.219589235 23 9.638112180060e+02 -5.209251457574e+03 1.803286075485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036433. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 9.33D+02 2.41D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 5.34D+02 5.19D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.36D+00 1.61D-01. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.54D-03 4.58D-03. 76 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 3.00D-07 5.86D-05. 16 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.62D-11 5.35D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 4.65D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.301 14.951 190.604 1.286 0.659 99.474 583.183 37.405 406.892 -1.547 3.643 187.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2624.900S 2018-03-13T20:46:36.000+01:00 -18.82198 -18.79446 -18.79440 -18.77656 -14.20498 -14.06810 -14.04690 -10.04940 -9.97016 -9.96954 -9.95478 -9.94112 -9.93963 -9.93043 -9.93037 -9.92770 -9.92431 -9.92099 -9.92011 -9.91825 -1.10323 -1.02782 -0.95238 -0.94756 -0.94595 -0.81893 -0.80324 -0.74712 -0.73324 -0.72558 -0.70357 -0.64513 -0.63470 -0.62108 -0.58770 -0.56297 -0.55710 -0.53339 -0.50528 -0.49635 -0.48001 -0.46782 -0.46227 -0.45131 -0.44877 -0.44283 -0.42997 -0.42131 -0.41822 -0.41500 -0.40727 -0.40102 -0.39439 -0.39076 -0.37206 -0.35961 -0.35155 -0.34001 -0.33582 -0.33301 -0.32812 -0.31539 -0.30919 -0.30827 -0.28520 -0.26510 -0.25970 -0.25148 -0.25137 -0.24370 -0.23872 -0.23239 -0.19110 -0.13241 -0.08311 -0.06435 -0.04719 -0.00332 0.02727 0.05457 0.06344 0.07119 0.08145 0.09024 0.09139 0.09535 0.10977 0.11383 0.11707 0.11951 0.12744 0.13233 0.13452 0.13559 0.14621 0.15580 0.15853 0.16608 0.17373 0.18020 0.18365 0.18629 0.19077 0.20331 0.20870 0.21817 0.22528 0.23079 0.23610 0.24065 0.25445 0.25710 0.27181 0.27515 0.28283 0.29245 0.30012 0.30759 0.31013 0.31276 0.31901 0.32392 0.33807 0.34000 0.34711 0.35834 0.36338 0.37395 0.37509 0.38403 0.38655 0.39194 0.39329 0.39976 0.40688 0.42087 0.42600 0.43494 0.44251 0.45282 0.46956 0.47443 0.47767 0.48008 0.49074 0.50237 0.51324 0.52935 0.53490 0.54932 0.55551 0.56704 0.58462 0.59489 0.60411 0.62086 0.63553 0.64874 0.66081 0.66663 0.67599 0.69035 0.69697 0.72319 0.73855 0.74219 0.75056 0.75472 0.80192 0.81302 0.82447 0.83593 0.85756 0.87136 0.88471 0.90190 0.91434 0.93483 0.93967 0.95394 0.97272 0.97506 0.98473 1.00524 1.00847 1.03143 1.05071 1.06983 1.09219 1.09442 1.12650 1.12890 1.14201 1.17042 1.17936 1.19493 1.20915 1.24611 1.28123 1.31355 1.37236 1.37919 1.41234 1.44594 1.46757 1.54774 1.60975 1.66895 1.71831 1.74626 22.26623 22.40656 22.49923 22.51779 22.53988 22.55951 22.58779 22.61252 22.64121 22.64685 22.65849 22.69912 22.76223 31.34852 31.43704 31.57022 41.45225 41.45450 41.53586 41.55809 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 O O O O N N N 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 -0.410386 -0.212922 -0.209799 -0.213347 -0.146962 0.010957 0.019484 -0.078430 -0.436688 -0.415635 -0.390335 -0.390546 0.158594 -0.379263 0.466766 -0.519684 -0.373075 0.380831 -0.182518 -0.370860 0.261401 0.217584 0.238573 0.202607 0.232648 0.218742 0.209360 0.226694 0.222938 0.212706 0.379867 0.277237 0.272741 0.235468 0.285251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C C C C C C C C C C -0.030519 -0.212922 -0.209799 -0.213347 -0.146962 0.010957 0.019484 0.182971 0.019470 0.019620 0.037767 0.059087 0.158594 -0.166557 0.466766 -0.242447 -0.100334 0.380831 0.052950 -0.085609 0.00000 -3.00602800e+00 5.55027488e-02 -6.22395404e-01 3.14301316e+02 1.49514857e+01 1.90604305e+02 1.28643185e+00 6.58912015e-01 9.94736382e+01 -11.2520 -4.0410 0.0008 0.0009 0.0010 1.8025 18.1531 30.5913 40.7548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0999 30.5016 40.6818 52.7560 57.4799 83.9194 110.5315 122.5792 169.4295 184.6010 195.5632 212.5310 257.5413 290.7741 298.9185 320.7194 334.8726 358.7384 386.8544 425.1307 444.3138 466.5234 492.2277 530.5885 535.8190 548.9207 596.1556 613.9807 647.1109 673.1403 685.2643 696.1868 704.3394 760.7762 800.9971 815.9503 820.4257 847.6612 871.2610 876.1443 908.8668 924.2559 935.9341 949.0382 957.2530 985.3231 994.5337 1003.9518 1044.6585 1063.0810 1082.0883 1088.3381 1091.4450 1108.8432 1127.7101 1141.6020 1170.8490 1189.9454 1214.1237 1229.2825 1239.8238 1253.4744 1262.4839 1277.1708 1299.4537 1310.1479 1337.5283 1339.3989 1350.6667 1359.0573 1366.6146 1368.9728 1372.2943 1407.5685 1436.6680 1458.2706 1466.3966 1467.8443 1474.6195 1479.4722 1559.8328 1583.2112 1615.2765 1676.1007 2910.3643 2960.0598 2978.9110 2995.7019 3002.5977 3032.7437 3047.0709 3048.8926 3059.4981 3070.2446 3146.8611 3161.9442 3171.6317 3188.2943 3508.8635 6.5497 4.3329 7.0671 9.6183 6.2137 4.0288 8.0563 4.3643 4.2689 4.6944 2.9840 5.4009 3.6165 3.4732 3.4569 3.7247 3.5815 3.6301 7.7951 3.3075 3.5098 4.5754 3.5461 4.0001 5.0820 3.3430 1.5438 3.6962 5.5763 4.1937 2.1877 4.0839 5.7028 4.6351 4.6247 1.8454 1.4757 1.9113 1.5172 2.7755 3.7690 1.6206 1.6123 1.3873 2.5061 6.1849 3.1187 1.3664 1.8852 2.3509 1.6996 1.7059 1.5150 2.2092 2.5860 2.4347 1.1384 1.8837 4.9801 1.3955 2.3537 1.9905 1.3172 1.2894 1.4167 1.3466 1.4427 1.3624 1.4565 2.1956 1.6572 2.1484 3.7006 3.2860 3.5250 1.0865 1.0882 1.0846 1.1142 2.7921 6.1971 5.9815 7.0429 8.8496 1.0691 1.0837 1.0643 1.0619 1.0606 1.0902 1.0866 1.0963 1.1037 1.1038 1.0880 1.0915 1.0940 1.0963 1.0639 0.0013 0.0024 0.0069 0.0158 0.0121 0.0167 0.0580 0.0386 0.0722 0.0943 0.0672 0.1437 0.1413 0.1730 0.1820 0.2257 0.2366 0.2752 0.6873 0.3522 0.4082 0.5867 0.5062 0.6635 0.8596 0.5935 0.3233 0.8209 1.3758 1.1196 0.6053 1.1662 1.6669 1.5806 1.7482 0.7239 0.5852 0.8091 0.6786 1.2553 1.8343 0.8157 0.8321 0.7362 1.3530 3.5379 1.8175 0.8114 1.2122 1.5654 1.1725 1.1905 1.0633 1.6004 1.9377 1.8695 0.9195 1.5715 4.3252 1.2424 2.1317 1.8426 1.2370 1.2392 1.4095 1.3619 1.5206 1.4400 1.5656 2.3893 1.8236 2.3722 4.1059 3.8358 4.2867 1.3613 1.3787 1.3769 1.4275 3.6008 8.8838 8.8337 10.8267 14.6479 5.3353 5.5943 5.5643 5.6147 5.6336 5.9079 5.9442 6.0046 6.0869 6.1306 6.3481 6.4297 6.4838 6.5658 7.7174 1.6877 0.5639 0.3117 4.1879 0.9560 1.8071 0.9646 1.6010 3.8455 3.7856 4.0023 2.4714 2.4572 3.9234 0.1580 3.9002 1.8704 19.1455 0.6040 0.5120 0.2514 6.3044 21.4709 6.2381 5.0488 1.0805 94.6276 20.4193 5.9688 3.3911 26.6069 180.5846 16.9228 4.2639 8.2612 6.7377 28.2571 25.8932 15.0555 8.0123 2.1140 4.7681 32.7711 10.1300 0.6982 2.9573 133.8320 1.7088 117.0386 70.7268 7.4236 15.0844 26.1083 93.9730 20.5552 86.2242 12.5509 38.4404 322.1998 0.4259 59.2619 9.6762 19.8075 4.1146 1.9989 24.0978 47.7905 8.0406 15.7810 0.8667 46.1827 83.5759 63.7829 6.9570 8.8022 9.8584 48.7950 17.4296 5.1340 22.6462 166.1674 48.6446 12.3207 190.8127 46.7353 44.2581 40.2353 25.9295 18.1321 16.0327 38.8737 64.0511 28.4212 45.7073 10.5921 3.3570 5.8396 5.0243 24.6324 8 8 8 8 7 7 7 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 -0.05 0.08 0.21 -0.01 -0.10 0.17 0.01 -0.02 0.07 0.00 -0.02 0.28 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.12 0.00 0.03 0.03 0.00 -0.01 -0.01 0.02 0.00 -0.08 0.01 -0.01 -0.09 0.01 0.01 -0.05 -0.02 -0.01 0.14 0.00 0.01 -0.05 0.01 0.01 -0.09 0.00 0.00 0.03 0.01 0.01 -0.26 0.01 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