Gaussian 09 GINC-KIMIK2103 CBGUSER 000017100 EM64L-G09RevD.01 22-Apr-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 136.1064 0 1 AuxInfo=1/0/N:11,9,10,8,6,5,4,7,2,3,1/E:(2,3)/CRV:4.3,8.3/rA:29OCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17449.inp" -scrdir="/scratch/" chk=000017100.chk nprocshared=8 mem=21GB #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 000017100 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 16 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 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 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 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 3 26 3 4 5 12 9 10 6 13 14 8 15 16 7 17 18 8 11 19 20 21 22 23 24 25 27 28 29 1.4284 0.9726 1.5271 1.532 1.5371 1.1003 1.5284 1.5275 1.5319 1.0978 1.0944 1.5007 1.0963 1.096 1.5082 1.0967 1.0974 1.3441 1.5002 1.0868 1.0949 1.0968 1.0949 1.095 1.0949 1.0971 1.0948 1.0952 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 5 1 1 1 2 2 9 2 2 2 6 6 13 2 2 2 8 8 15 4 4 4 7 7 17 6 6 8 5 5 7 3 3 3 20 20 21 3 3 3 23 23 24 7 7 7 27 27 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 26 4 5 12 5 12 12 2 9 10 9 10 10 6 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 8 11 11 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 107.9875 111.1812 110.782 108.7661 110.2186 107.6272 108.1513 108.609 108.5105 107.496 110.9257 110.629 110.5614 111.2021 110.3515 112.2178 108.9968 106.8537 107.0443 113.2178 109.468 111.8721 107.3757 107.5056 107.1251 113.7265 108.3747 109.3388 109.8364 108.3237 107.0316 121.9358 116.1409 121.9232 123.6738 116.4968 119.8289 111.7439 110.597 112.0229 107.909 109.0424 105.2436 112.4617 111.9157 110.3701 109.4628 104.7483 107.5309 110.2375 112.1756 110.3156 107.7148 108.5392 107.7358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 2 2 2 13 13 13 14 14 14 2 2 15 15 16 16 4 4 17 17 18 18 6 6 11 11 6 6 6 8 8 8 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 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 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 2 9 10 1 9 10 1 9 10 1 9 10 6 13 14 6 13 14 6 13 14 8 15 16 8 15 16 8 15 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 17 18 7 17 18 7 17 18 7 19 7 19 7 19 8 11 8 11 8 11 5 19 5 19 27 28 29 27 28 29 -179.6778 -59.0039 60.5916 -63.7533 177.077 54.0032 59.1685 -60.0013 176.925 177.9098 58.7401 -64.3337 -177.7833 61.1332 -58.1554 58.9716 -62.1118 178.5996 -58.762 -179.8455 60.8659 -167.6869 72.5579 -46.0257 -44.2093 -163.9644 77.4519 73.2003 -46.5548 -165.1384 -174.3389 65.4255 -51.6394 -55.11 -175.3456 67.5895 68.0028 -52.2328 -169.2977 46.0825 169.7907 -70.4917 -72.3535 51.3547 171.0723 164.3618 -71.9301 47.7875 -43.2184 -165.669 77.993 78.6561 -43.7944 -160.1325 -165.9906 71.5589 -44.7791 14.705 -165.0454 135.6504 -44.1 -109.3749 70.8746 13.1097 -166.973 134.7514 -45.3312 -108.6668 71.2505 1.5068 -178.7507 -178.4058 1.3368 -59.0341 -179.0654 60.8231 120.8832 0.8519 -119.2595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5051 LenP2D= 17565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.57D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00404 0.00440 0.00530 0.00571 0.00748 0.01147 0.01249 0.01287 0.01676 0.02939 0.03050 0.03837 0.04115 0.04165 0.04790 0.05035 0.05359 0.05448 0.05538 0.05607 0.05630 0.05745 0.06001 0.06994 0.07069 0.07244 0.07584 0.08072 0.08594 0.09511 0.09577 0.10271 0.11930 0.15197 0.15555 0.15767 0.16000 0.16000 0.16000 0.16000 0.16001 0.16042 0.16078 0.16278 0.16586 0.17072 0.18303 0.18820 0.22337 0.23162 0.24857 0.27954 0.28487 0.28769 0.29534 0.30397 0.30810 0.32087 0.32297 0.33144 0.33734 0.33889 0.33950 0.34025 0.34085 0.34133 0.34161 0.34188 0.34241 0.34258 0.34268 0.34280 0.34335 0.34614 0.34808 0.35144 0.35408 0.38708 0.53015 0.54955 RFO step: Lambda=-1.59902246D-07. 1 2 3 0.00144087 0.00000221 0.00000000 0.00000211 0.00000026 0.00000026 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 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 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 2.82146 1.87316 2.95151 2.92971 2.93355 2.10146 2.92455 2.92357 2.91967 2.08933 2.08930 2.86918 2.09436 2.09743 2.87827 2.09728 2.10209 2.57225 2.86566 2.07956 2.08999 2.09279 2.08295 2.08330 2.09018 2.09256 2.09566 2.08667 2.09514 1.89082 1.97407 1.95745 1.85497 1.90252 1.88341 1.88764 1.83406 1.90114 1.90280 1.95234 1.95608 1.91470 1.94196 1.88918 1.93744 1.92267 1.90257 1.86865 1.97371 1.92353 1.89582 1.89188 1.92131 1.85389 1.97082 1.91327 1.92147 1.90705 1.90533 1.84137 2.10895 2.03543 2.13881 2.17622 2.03068 2.07627 1.94111 1.92917 1.93547 1.87872 1.89361 1.88375 1.93830 1.94042 1.92927 1.89332 1.88237 1.87801 1.93905 1.95242 1.94050 1.88407 1.85810 1.88592 -3.12782 -1.03330 1.05561 -1.02488 -3.08508 1.03927 1.13549 -0.92472 -3.08355 -3.08832 1.13466 -1.02418 -3.02360 1.14464 -0.90141 1.06936 -1.04558 -3.09164 -0.97678 -3.09172 1.14540 -2.95476 1.20787 -0.81647 -0.75492 -2.87547 1.38338 1.28855 -0.83201 -2.85635 -3.01428 1.18305 -0.90544 -0.99456 -3.08041 1.11428 1.18739 -0.89847 -2.98696 0.89479 3.00472 -1.19388 -1.12811 0.98182 3.06640 2.97529 -1.19797 0.88661 -0.82484 -2.95550 1.30955 1.27039 -0.86026 -2.87840 -2.96721 1.18532 -0.83282 0.22710 -2.90789 2.36539 -0.76960 -1.89693 1.25127 0.27210 -2.86960 2.40624 -0.73546 -1.87132 1.27016 0.03008 -3.11828 -3.11140 0.02343 -0.99758 -3.10446 1.06848 2.14390 0.03703 -2.07322 -0.00018 0.00005 0.00004 -0.00005 0.00000 0.00005 0.00006 0.00002 0.00003 0.00002 0.00004 0.00002 0.00003 0.00003 -0.00001 0.00004 0.00002 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00004 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00032 -0.00006 -0.00010 0.00003 0.00002 -0.00005 0.00006 -0.00002 0.00017 0.00004 0.00006 0.00014 0.00006 -0.00004 0.00008 -0.00004 0.00003 0.00003 0.00007 0.00002 -0.00005 0.00011 0.00013 0.00008 -0.00003 0.00015 0.00000 0.00006 0.00001 0.00008 0.00014 -0.00005 0.00004 0.00013 -0.00011 -0.00018 0.00008 0.00005 -0.00009 -0.00004 0.00011 -0.00011 0.00005 0.00012 0.00002 -0.00003 -0.00013 -0.00002 0.00010 -0.00008 0.00019 -0.00002 -0.00019 -0.00001 0.00010 -0.00015 -0.00008 -0.00002 0.00004 0.00011 0.00003 -0.00008 0.00005 -0.00007 -0.00004 0.00011 0.00018 0.00011 -0.00006 -0.00004 -0.00002 -0.00017 0.00010 0.00007 0.00002 0.00010 -0.00025 -0.00006 0.00001 -0.00003 -0.00002 -0.00004 0.00013 -0.00005 0.00041 0.00044 0.00028 0.00007 -0.00003 0.00007 0.00031 0.00022 0.00032 0.00009 0.00000 0.00010 -0.00024 -0.00031 -0.00037 -0.00038 -0.00045 -0.00051 -0.00018 -0.00025 -0.00030 -0.00009 -0.00007 -0.00013 0.00016 0.00017 0.00012 0.00000 0.00001 -0.00004 0.00051 0.00037 0.00055 0.00062 0.00049 0.00067 0.00065 0.00051 0.00069 0.00085 0.00109 0.00108 0.00074 0.00098 0.00097 0.00080 0.00104 0.00103 0.00028 0.00035 0.00034 0.00043 0.00051 0.00050 0.00031 0.00039 0.00038 0.00006 -0.00006 0.00001 -0.00011 -0.00012 -0.00024 0.00000 0.00001 -0.00014 -0.00014 0.00000 0.00000 -0.00017 -0.00005 -0.00017 -0.00005 0.00019 0.00025 0.00034 0.00019 0.00025 0.00034 -0.00018 0.00010 0.00008 -0.00017 -0.00005 0.00016 0.00012 0.00003 0.00004 0.00002 0.00005 0.00000 0.00003 0.00010 -0.00008 0.00009 0.00000 -0.00007 0.00001 0.00004 0.00003 0.00000 0.00004 0.00001 0.00007 -0.00001 0.00003 0.00005 0.00005 0.00017 -0.00011 -0.00012 0.00003 -0.00005 0.00015 0.00014 -0.00003 0.00020 0.00023 -0.00013 -0.00002 -0.00022 -0.00005 0.00000 -0.00016 0.00003 0.00003 0.00015 -0.00007 0.00001 -0.00006 0.00008 0.00003 0.00001 -0.00007 -0.00006 0.00005 0.00002 0.00004 0.00003 0.00002 -0.00011 0.00008 -0.00001 -0.00010 0.00010 -0.00005 -0.00014 -0.00008 0.00007 -0.00003 0.00024 0.00003 0.00000 -0.00028 0.00007 0.00015 0.00005 -0.00001 -0.00003 -0.00006 0.00009 -0.00005 0.00006 0.00104 0.00097 0.00096 0.00128 0.00112 0.00152 0.00102 0.00087 0.00127 0.00114 0.00099 0.00138 -0.00003 -0.00004 -0.00014 0.00025 0.00024 0.00015 0.00004 0.00003 -0.00007 0.00010 0.00003 0.00005 -0.00018 -0.00025 -0.00023 0.00004 -0.00002 -0.00001 0.00097 0.00101 0.00085 0.00098 0.00102 0.00086 0.00070 0.00074 0.00058 0.00254 0.00265 0.00253 0.00245 0.00256 0.00243 0.00280 0.00291 0.00278 -0.00011 -0.00004 -0.00007 -0.00012 -0.00005 -0.00008 0.00010 0.00017 0.00014 0.00000 -0.00001 0.00003 0.00002 0.00010 0.00009 -0.00007 0.00015 -0.00019 0.00003 -0.00013 0.00009 0.00011 0.00012 -0.00012 -0.00011 0.00072 0.00063 0.00061 0.00094 0.00085 0.00083 -0.00050 0.00004 -0.00002 -0.00013 -0.00003 0.00011 0.00018 0.00001 0.00021 0.00006 0.00011 0.00014 0.00009 0.00005 0.00000 0.00006 0.00003 -0.00004 0.00009 0.00006 -0.00001 0.00011 0.00017 0.00008 0.00004 0.00014 0.00003 0.00011 0.00005 0.00025 0.00003 -0.00017 0.00007 0.00008 0.00004 -0.00005 0.00005 0.00026 0.00014 -0.00017 0.00009 -0.00033 0.00000 0.00011 -0.00014 0.00000 -0.00011 0.00013 0.00003 -0.00007 0.00013 0.00006 -0.00016 0.00000 0.00003 -0.00022 -0.00002 -0.00001 0.00008 0.00014 0.00006 -0.00019 0.00013 -0.00007 -0.00014 0.00021 0.00012 -0.00002 -0.00014 0.00003 -0.00005 0.00007 0.00014 0.00007 -0.00027 0.00017 -0.00010 -0.00001 0.00000 -0.00006 -0.00008 0.00005 0.00007 0.00002 0.00145 0.00141 0.00124 0.00134 0.00109 0.00159 0.00134 0.00109 0.00159 0.00124 0.00099 0.00148 -0.00027 -0.00035 -0.00050 -0.00013 -0.00021 -0.00036 -0.00014 -0.00022 -0.00037 0.00000 -0.00004 -0.00008 -0.00002 -0.00007 -0.00011 0.00004 -0.00001 -0.00005 0.00148 0.00138 0.00141 0.00160 0.00150 0.00153 0.00135 0.00125 0.00128 0.00339 0.00375 0.00361 0.00319 0.00354 0.00341 0.00360 0.00395 0.00381 0.00017 0.00031 0.00028 0.00031 0.00046 0.00042 0.00041 0.00056 0.00052 0.00006 -0.00007 0.00004 -0.00009 -0.00001 -0.00014 -0.00007 0.00015 -0.00034 -0.00011 -0.00012 0.00010 -0.00005 0.00007 -0.00029 -0.00016 0.00090 0.00087 0.00095 0.00113 0.00110 0.00118 2.82096 1.87320 2.95149 2.92958 2.93352 2.10157 2.92473 2.92358 2.91987 2.08939 2.08941 2.86932 2.09445 2.09748 2.87827 2.09734 2.10212 2.57220 2.86575 2.07961 2.08998 2.09291 2.08312 2.08338 2.09022 2.09271 2.09569 2.08678 2.09519 1.89107 1.97409 1.95728 1.85505 1.90260 1.88345 1.88759 1.83411 1.90139 1.90295 1.95217 1.95617 1.91437 1.94196 1.88929 1.93731 1.92267 1.90247 1.86879 1.97374 1.92346 1.89595 1.89194 1.92115 1.85389 1.97085 1.91305 1.92145 1.90704 1.90541 1.84152 2.10900 2.03524 2.13894 2.17615 2.03054 2.07648 1.94123 1.92914 1.93533 1.87875 1.89356 1.88382 1.93844 1.94049 1.92901 1.89348 1.88227 1.87800 1.93905 1.95236 1.94042 1.88413 1.85818 1.88593 -3.12637 -1.03190 1.05685 -1.02354 -3.08399 1.04086 1.13682 -0.92363 -3.08197 -3.08709 1.13565 -1.02269 -3.02387 1.14429 -0.90192 1.06923 -1.04579 -3.09200 -0.97692 -3.09195 1.14503 -2.95476 1.20782 -0.81655 -0.75494 -2.87554 1.38327 1.28858 -0.83202 -2.85639 -3.01280 1.18443 -0.90403 -0.99295 -3.07891 1.11581 1.18874 -0.89721 -2.98568 0.89819 3.00847 -1.19027 -1.12492 0.98537 3.06981 2.97888 -1.19402 0.89042 -0.82468 -2.95518 1.30983 1.27070 -0.85981 -2.87798 -2.96680 1.18588 -0.83229 0.22716 -2.90795 2.36543 -0.76969 -1.89694 1.25113 0.27202 -2.86945 2.40590 -0.73557 -1.87145 1.27026 0.03003 -3.11820 -3.11169 0.02327 -0.99668 -3.10358 1.06943 2.14503 0.03813 -2.07204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000022 0.007755 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.291487e-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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 3 26 3 4 5 12 9 10 6 13 14 8 15 16 7 17 18 8 11 19 20 21 22 23 24 25 27 28 29 1.4931 0.9912 1.5619 1.5503 1.5524 1.112 1.5476 1.5471 1.545 1.1056 1.1056 1.5183 1.1083 1.1099 1.5231 1.1098 1.1124 1.3612 1.5164 1.1005 1.106 1.1075 1.1022 1.1024 1.1061 1.1073 1.109 1.1042 1.1087 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 3 4 4 5 1 1 1 2 2 9 2 2 2 6 6 13 2 2 2 8 8 15 4 4 4 7 7 17 6 6 8 5 5 7 3 3 3 20 20 21 3 3 3 23 23 24 7 7 7 27 27 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 26 4 5 12 5 12 12 2 9 10 9 10 10 6 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 8 11 11 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 108.3359 113.1056 112.1533 106.2821 109.0062 107.9115 108.1536 105.0837 108.9271 109.0226 111.8611 112.075 109.704 111.2662 108.2419 111.0073 110.1607 109.0094 107.066 113.085 110.2099 108.6226 108.397 110.083 106.2201 112.9196 109.6223 110.0923 109.2659 109.1672 105.5028 120.8338 116.6214 122.5448 124.6882 116.3493 118.9615 111.2175 110.5332 110.8942 107.6428 108.4956 107.9309 111.0565 111.178 110.5392 108.479 107.852 107.6019 111.0994 111.8653 111.1824 107.9494 106.4614 108.055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 2 2 2 13 13 13 14 14 14 2 2 15 15 16 16 4 4 17 17 18 18 6 6 11 11 6 6 6 8 8 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 2 9 10 1 9 10 1 9 10 1 9 10 6 13 14 6 13 14 6 13 14 8 15 16 8 15 16 8 15 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 17 18 7 17 18 7 17 18 7 19 7 19 7 19 8 11 8 11 8 11 5 19 5 19 27 28 29 27 28 -179.211 -59.204 60.4819 -58.7213 -176.7621 59.5456 65.0585 -52.9824 -176.6747 -176.9478 65.0114 -58.6809 -173.2393 65.5833 -51.6471 61.2699 -59.9075 -177.1379 -55.9654 -177.1428 65.6268 -169.2953 69.2057 -46.7801 -43.2535 -164.7524 79.2617 73.8282 -47.6708 -163.6566 -172.7055 67.7838 -51.8779 -56.984 -176.4947 63.8436 68.0323 -51.4784 -171.1401 51.2678 172.158 -68.4044 -64.6358 56.2544 175.692 170.4714 -68.6384 50.7992 -47.2601 -169.3375 75.0319 72.7879 -49.2895 -164.9201 -170.0088 67.9137 -47.7169 13.0118 -166.6097 135.5268 -44.0947 -108.6858 71.6927 15.5899 -164.4162 137.8673 -42.1388 -107.2189 72.7749 1.7234 -178.6642 -178.27 1.3423 -57.1572 -177.8723 61.2196 122.8365 2.1214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,9,10,8,6,5,4,7,2,3,1/E:(2,3)/CRV:4.3,8.3/rA:29OCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400930 0.000000 1.428436 1.527054 0.000000 2.931964 1.532042 2.523820 0.000000 2.880241 1.537086 2.521938 2.517438 0.000000 4.341040 2.528102 3.884489 1.531865 2.974322 0.000000 4.725520 2.885023 4.356377 2.545699 2.509077 1.508216 0.000000 4.172184 2.536426 3.862585 2.862233 1.500698 2.495181 1.344091 0.000000 2.400593 2.516990 1.528440 3.879552 2.984528 5.043465 5.220300 4.437513 0.000000 2.384477 2.511743 1.527524 2.922646 3.876476 4.333568 5.212751 5.033633 2.511856 0.000000 6.185642 4.372785 5.855235 3.901216 3.895837 2.553203 1.500152 2.487859 6.680218 6.658325 0.000000 3.346290 1.100289 2.150254 2.139793 2.151047 2.727404 3.094549 2.875739 2.733095 2.773336 4.459300 0.000000 2.617421 2.173051 2.784043 1.097798 2.780161 2.155596 2.941169 3.149310 4.211325 3.279937 4.217643 3.060517 0.000000 3.327901 2.193790 2.787407 1.094359 3.487747 2.125161 3.441162 3.897398 4.194720 2.569543 4.671423 2.507108 1.762686 0.000000 3.413552 2.165129 2.862968 3.450495 1.096316 3.858712 3.262179 2.106338 2.736073 4.258127 4.515028 2.390882 3.824383 4.312046 0.000000 2.475695 2.195264 2.691204 2.931048 1.096045 3.574953 3.123057 2.107828 3.183462 4.128896 4.434216 3.069080 2.771880 3.917026 1.763767 0.000000 4.893319 3.452111 4.658135 2.146758 3.863968 1.096713 2.144777 3.276796 5.944413 4.968007 2.717120 3.765951 2.365582 2.511573 4.829598 4.266636 0.000000 4.998235 2.914824 4.265184 2.159664 3.572355 1.097359 2.125925 3.118006 5.307809 4.493707 2.884070 2.688502 3.040642 2.350504 4.260896 4.364691 1.764080 0.000000 4.946500 3.508904 4.722707 3.941649 2.211007 3.483643 2.107353 1.086807 5.069899 5.997867 2.698366 3.784710 4.139746 4.983799 2.434950 2.594784 4.167430 4.049081 0.000000 3.363234 2.749001 2.185168 4.169399 3.305746 5.143449 5.312334 4.598839 1.094932 2.844965 6.705589 2.507855 4.739765 4.398907 2.863063 3.803013 6.132790 5.190175 5.210803 0.000000 2.708967 3.472405 2.172214 4.685870 4.004658 5.973452 6.250453 5.483521 1.096779 2.703182 7.726868 3.717993 4.906074 4.856485 3.776235 4.035589 6.810403 6.242281 6.105980 1.772109 0.000000 2.623478 2.851868 2.188629 4.270404 2.717637 5.297730 5.176027 4.167366 1.094937 3.472302 6.579810 3.197331 4.475296 4.812175 2.257820 2.729643 6.203599 5.683800 4.599449 1.783277 1.741638 0.000000 2.570959 2.891277 2.193312 2.714721 4.267387 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13226 0.85951 0.93824 0.91806 1.07072 1.35699 1.04442 0.28884 0.53720 0.30971 1.17428 0.81403 0.72420 0.57560 0.86279 0.87357 0.90550 -0.00828 -0.00277 0.13186 1.17442 0.81393 0.74748 0.43929 0.91934 0.89429 0.71605 0.12070 -0.05877 -0.08229 1.17422 0.81417 0.71999 0.64075 0.86833 0.89433 0.92384 0.07467 0.16776 0.22283 1.17420 0.81415 0.72338 0.64436 0.88203 0.89082 0.93068 0.07145 0.14059 0.22450 1.17423 0.81412 0.72330 0.64439 0.88365 0.89271 0.91722 0.11165 0.16054 0.21870 1.17441 0.81408 0.75382 0.34370 0.89514 0.91244 0.76854 -0.15096 -0.14805 0.19083 1.17438 0.81403 0.74392 0.54392 0.89871 0.93277 0.78170 0.14193 0.13961 0.26775 1.17421 0.81420 0.72609 0.69690 0.90760 0.90410 0.92067 0.21091 0.18557 0.24933 1.17421 0.81420 0.72608 0.70033 0.90844 0.89553 0.92779 0.22106 0.15739 0.27686 1.17418 0.81427 0.72605 0.72321 0.88922 0.93393 0.92289 0.15709 0.26205 0.23039 0.51999 0.25142 0.51544 0.23301 0.52303 0.26109 0.51988 0.27133 0.51228 0.22573 0.51744 0.27241 0.51736 0.27542 0.52277 0.26398 0.51428 0.26684 0.51581 0.28367 0.51386 0.23045 0.51320 0.23471 0.51454 0.26664 0.51604 0.28126 0.49887 0.16571 0.51387 0.26849 0.51510 0.25727 0.51388 0.26674 -1.5147 -0.3664 1.0456 1.8766 -61.7474 -67.9023 -71.0942 -0.7699 0.4482 -0.0261 5.1672 -0.9877 -4.1795 -0.7699 0.4482 -0.0261 -24.1187 6.6068 -2.1439 5.4700 1.9134 -13.8028 -0.6998 -1.6900 -3.3040 0.1363 -2036.4427 -537.7673 -231.2863 0.6645 65.0937 11.2851 0.4104 15.5289 -2.8422 -449.6537 -386.7299 -131.1850 -1.4631 2.9674 -5.9363 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 0 136.1064 AuxInfo=1/0/N:11,9,10,8,6,5,4,7,2,3,1/E:(2,3)/CRV:4.3,8.3/rA:29OCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425355 0.000000 1.493054 1.561871 0.000000 2.919670 1.550336 2.596815 0.000000 2.971119 1.552366 2.584153 2.526055 0.000000 4.372982 2.555033 3.957663 1.545021 3.006758 0.000000 4.801856 2.932056 4.451838 2.557313 2.551542 1.523114 0.000000 4.253906 2.561913 3.937416 2.855413 1.518303 2.509567 1.361175 0.000000 2.474526 2.575773 1.547603 3.966050 3.010159 5.129803 5.308342 4.488503 0.000000 2.475571 2.578592 1.547084 3.096485 3.960288 4.465452 5.349474 5.136972 2.530425 0.000000 6.275031 4.437771 5.966799 3.929839 3.953603 2.586388 1.516442 2.524528 6.784701 6.811636 0.000000 3.377650 1.112047 2.156389 2.168097 2.173063 2.739193 3.139328 2.909666 2.812323 2.762478 4.525663 0.000000 2.589364 2.167734 2.866374 1.105625 2.735124 2.187918 2.920635 3.085334 4.259694 3.522456 4.214025 3.074473 0.000000 3.218262 2.203374 2.800097 1.105611 3.501289 2.173077 3.491511 3.919801 4.269038 2.699166 4.746046 2.553754 1.778274 0.000000 3.523529 2.197009 2.911632 3.482285 1.108287 3.905073 3.320020 2.143752 2.747517 4.301832 4.589271 2.434006 3.798580 4.353855 0.000000 2.519087 2.177650 2.709947 2.914902 1.109912 3.624253 3.199634 2.166672 3.135725 4.192153 4.533382 3.071346 2.692667 3.877538 1.774094 0.000000 4.956986 3.507026 4.771445 2.184142 3.931175 1.109832 2.160348 3.312445 6.063271 5.153663 2.725418 3.793510 2.457455 2.559753 4.905161 4.362623 0.000000 5.016125 2.931980 4.306624 2.192099 3.598901 1.112379 2.160975 3.143969 5.385130 4.567130 2.948230 2.680784 3.096815 2.438503 4.299141 4.406798 1.768918 0.000000 5.050872 3.548530 4.809131 3.945770 2.235935 3.508465 2.124720 1.100454 5.121585 6.107045 2.728249 3.838287 4.074812 5.018139 2.478288 2.667422 4.207355 4.089247 0.000000 3.444084 2.816668 2.203895 4.285806 3.302092 5.241327 5.392979 4.627030 1.105976 2.856432 6.802809 2.603737 4.814759 4.540505 2.821614 3.740335 6.260239 5.283412 5.229382 0.000000 2.796545 3.537830 2.196326 4.784912 4.052847 6.070766 6.352708 5.552605 1.107459 2.712104 7.845073 3.792078 4.983109 4.929613 3.808653 4.015560 6.944639 6.323726 6.177542 1.786643 0.000000 2.672093 2.864878 2.196995 4.282430 2.695488 5.325378 5.208695 4.170086 1.102249 3.494107 6.629002 3.258491 4.421200 4.817432 2.251432 2.619160 6.258510 5.717325 4.607736 1.792090 1.786910 0.000000 2.671644 2.877380 2.198730 2.801260 4.323706 4.183801 5.290420 5.310066 3.494846 1.102436 6.686620 3.194367 3.119813 2.114031 4.893062 4.493214 4.662916 4.337511 6.350759 3.891479 3.700820 4.345614 0.000000 3.444060 2.814166 2.203013 3.414260 4.248126 4.525635 5.429011 5.301917 2.860966 1.106076 6.823607 2.539740 4.111725 2.951057 4.451547 4.727507 5.294627 4.360072 6.266699 2.746145 3.142706 3.891873 1.792135 0.000000 2.803118 3.539315 2.195854 4.128226 4.770664 5.547234 6.386338 6.066632 2.706843 1.107337 7.868085 3.753279 4.403196 3.722717 4.996408 4.852672 6.205150 5.674265 6.981747 3.127003 2.416585 3.699957 1.786067 1.786158 0.000000 0.991233 3.299567 2.035414 3.831661 3.858609 5.323374 5.790657 5.204894 2.634315 2.645858 7.266032 4.141469 3.495437 3.965193 4.258994 3.352461 5.879919 5.917583 5.955609 3.678144 2.540807 2.900602 2.912609 3.688665 2.559062 0.000000 6.913138 4.856070 6.413008 4.341086 4.599267 2.854270 2.177200 3.268939 7.222616 7.084923 1.108975 4.706713 4.832560 4.986572 5.140221 5.335736 2.987611 2.791141 3.530059 7.094691 8.289343 7.183239 6.955123 6.933946 8.174581 7.896602 0.000000 6.760341 4.983839 6.482200 4.728933 4.180595 3.536403 2.183150 2.663067 7.108439 7.486454 1.104220 5.078254 4.942627 5.641523 4.638331 4.702786 3.774303 3.910569 2.398235 7.109791 8.189049 6.798281 7.472474 7.510944 8.505502 7.738522 1.789941 0.000000 6.571599 5.002656 6.463121 4.202416 4.598342 2.885313 2.178033 3.247554 7.432592 7.250059 1.108699 5.241862 4.278283 4.949058 5.377371 4.992924 2.586952 3.404529 3.481118 7.567246 8.447758 7.286664 6.973500 7.364060 8.296755 7.553181 1.776473 1.790915 0.000000 2.2996285 0.6099458 0.5480444 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5029 LenP2D= 17447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.69D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.092204672165 -466.188025214091 -0.095820541926 -466.417825382882 -0.229800168790 -466.423678461812 -0.005853078930 -466.426909406070 -0.003230944259 -466.427044876586 -0.000135470515 -466.427062112059 -0.000017235473 -466.427065547541 -0.000003435482 -466.426969813645 0.000095733896 -466.426970069033 -0.000000255387 -466.426970062885 0.000000006147 -466.426970078859 -0.000000015974 -466.426970079321 -0.000000000462 -466.426970079414 -0.000000000093 -466.426970079413 0.000000000001 -466.426970079 15 4.646357682751e+02 -2.413748292966e+03 8.185123546472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 2818572288 MDV= 2760905143 LenX= 2760905143 LenY= 2760883386 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.95918989e-01 -1.44165743e-01 4.11366390e-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 8 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 0.015237521 0.004900094 -0.031577549 0.006719209 -0.000223982 -0.012354327 -0.007339977 -0.004555191 0.024526296 0.009407987 -0.002177051 -0.001608030 0.006360036 0.002869055 0.003388392 -0.001959703 0.003326778 -0.000354078 0.007466444 -0.005160161 -0.001131075 -0.005806186 0.003181126 0.001047740 -0.005982955 0.005130911 0.003423150 -0.009863650 -0.005661437 0.004599579 0.000166378 0.003134830 -0.000644637 -0.001734330 0.000127294 0.006109410 -0.003154368 0.002685301 -0.004811012 -0.005927726 -0.004429547 0.001895283 -0.004030011 0.006645493 0.002820914 -0.008325599 -0.000060036 -0.006019340 0.006141258 -0.005532206 -0.002531800 0.002554897 -0.005162785 0.007845460 0.005063442 0.007158961 -0.000607016 0.000560602 0.000886848 0.006530862 -0.008240286 -0.002366556 0.000611600 0.005701134 0.003570371 -0.001406779 0.006230242 -0.002375382 -0.002129062 0.001221330 -0.003171042 0.006152488 -0.008423230 0.002404648 0.001757180 -0.014551563 0.000598329 -0.006609524 0.005064784 -0.005435133 0.005799755 0.001985674 0.005724250 -0.000153102 0.005458645 -0.006033779 -0.004570779 0.031577549 0.006808306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.436312845217 -466.436327016860 -0.000014171643 -466.436326987942 0.000000028918 -466.436327069013 -0.000000081071 -466.436327073213 -0.000000004200 -466.436327074988 -0.000000001775 -466.436327075036 -0.000000000047 -466.436327075047 -0.000000000012 -466.436327075 8 4.639060572487e+02 -2.392785157547e+03 8.085044949952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 2818572288 MDV= 2760905143 LenX= 2760905143 LenY= 2760883386 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= 10731 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 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 -18.747835 -9.953929 -9.892684 -9.889757 -9.883735 -9.883378 -9.883311 -9.878797 -9.877805 -9.876608 -9.875585 -0.914929 -0.748973 -0.710068 -0.667059 -0.655399 -0.619740 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1.233172 1.253327 1.271001 1.283264 1.296377 1.317624 1.386046 1.453869 1.539674 1.717051 22.412766 22.526412 22.612929 22.623405 22.644802 22.655054 22.669923 22.696209 22.713962 22.763144 41.534400 29.118421 15.962013 15.958149 15.957146 15.957029 15.955390 15.955703 15.956797 15.956299 15.955820 15.957292 2.485502 1.395149 1.517142 1.424330 1.413232 1.356035 1.431777 1.453135 1.440897 1.451415 1.169765 1.121947 1.282105 1.121923 1.114353 1.058918 1.009625 1.131418 1.216329 1.070131 1.029833 1.147287 1.119042 1.268997 1.260850 1.340408 1.606046 1.427296 1.515689 1.466595 2.216336 1.199464 1.373116 1.367730 1.232914 1.125062 1.398444 1.174104 1.354762 1.121782 0.949078 0.979773 1.005004 1.146511 1.200733 1.324407 1.162235 1.116775 1.148894 1.136160 1.022699 1.304779 1.126323 1.320470 1.185119 1.192981 1.079522 1.365297 1.404425 1.516871 1.451319 1.670526 1.452933 1.777805 1.339441 1.437465 1.277737 1.566058 1.540652 1.769393 1.880470 1.811582 2.624953 1.836197 1.571905 2.029376 1.902497 2.034252 1.661004 2.139434 2.054514 1.902583 2.090250 2.473521 2.256731 2.016671 2.101971 2.810547 1.895415 2.276756 2.092030 2.534460 2.361453 2.241078 2.261661 3.004944 3.126775 3.047560 3.123628 3.165304 3.070566 2.988854 2.695904 2.803001 2.850694 2.931308 2.878281 2.659024 2.672094 2.681212 2.637791 2.643362 2.617383 2.641886 2.797127 2.683738 2.642116 2.746900 2.761137 2.676598 2.850765 2.892470 3.053957 4.989544 57.412954 57.413604 57.407429 57.404920 57.398326 57.390064 57.395125 57.386996 57.384543 57.386592 105.848968 4.639060572487D+02 PT768.600S 2017-04-22T20:44:09.000+02:00 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 O 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 -0.455960 -0.050781 0.315556 -0.500904 -0.496157 -0.540511 0.446056 -0.438717 -0.789589 -0.801890 -0.833292 0.228594 0.251546 0.215881 0.208793 0.261993 0.210154 0.207218 0.213253 0.218878 0.200520 0.255690 0.252088 0.218819 0.202701 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1.09610 1.11792 1.13311 1.13593 1.14865 1.15902 1.23317 1.25333 1.27100 1.28326 1.29638 1.31762 1.38605 1.45387 1.53967 1.71705 22.41277 22.52641 22.61293 22.62340 22.64480 22.65505 22.66992 22.69621 22.71396 22.76314 41.53440 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 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 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13237 0.85944 0.94273 0.93636 1.06233 1.35239 1.01509 0.30490 0.54994 0.32340 1.17434 0.81406 0.72292 0.58877 0.84667 0.86608 0.89791 -0.01146 -0.00097 0.12970 1.17456 0.81391 0.74519 0.48811 0.90197 0.88441 0.68620 0.11386 -0.04108 -0.05606 1.17427 0.81420 0.72017 0.64966 0.85949 0.88838 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C H H H H H H H H H H H H H H H H H H -0.478955 -0.028014 0.288924 -0.472875 -0.485020 -0.526615 0.434068 -0.411392 -0.763522 -0.758485 -0.826338 0.202919 0.244932 0.197093 0.207602 0.248634 0.205331 0.203917 0.202336 0.215239 0.199237 0.253760 0.242126 0.213460 0.200651 0.330770 0.215848 0.225689 0.218679 0.00000 -5.91135827e-01 -1.17761102e-01 4.49524283e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5025 -0.2993 1.1426 1.9112 -60.8549 -68.1453 -71.4373 -0.9687 0.1846 -0.1951 5.9576 -1.3328 -4.6248 -0.9687 0.1846 -0.1951 -23.4108 7.6918 -2.1928 5.8776 1.1439 -12.9078 -2.1210 -0.8261 -2.5243 0.4359 -2091.6997 -544.3817 -241.3480 -2.0663 68.3594 9.6481 -2.1942 19.2306 -5.9348 -464.3171 -400.3580 -135.2583 -2.1571 4.6015 -7.7172 0 -466.4363271 4.656E-9 4.869E-5 4.4293666,-0.990926,-3.4384406,-0.7201743,0.137213,-0.1450876 C01 [X(C10H18O1)] -0.5911358 -0.1177611 0.4495243 @ 0.000070146 -0.000039924 0.000203185 0.000103800 -0.000042664 -0.000049784 -0.000043377 -0.000011658 -0.000287572 -0.000041050 0.000046478 -0.000026826 -0.000005795 0.000003566 0.000013529 0.000046547 0.000044334 0.000050734 -0.000059276 0.000042363 -0.000003983 0.000039062 -0.000062465 -0.000004525 -0.000039830 0.000029815 0.000077897 -0.000017607 -0.000033625 0.000036441 0.000005797 -0.000019031 0.000008631 -0.000012169 -0.000006411 0.000051966 0.000005377 0.000014556 -0.000024209 -0.000023437 -0.000024135 0.000036470 -0.000014272 0.000023822 0.000014425 -0.000018868 0.000000789 -0.000023588 0.000003929 -0.000023775 -0.000036889 0.000002190 -0.000015613 0.000010209 -0.000004559 0.000033200 0.000000961 0.000014144 -0.000002487 0.000005112 -0.000022531 -0.000027039 0.000000754 0.000036150 0.000028738 -0.000014302 0.000032765 -0.000016480 -0.000008962 -0.000001157 0.000009660 0.000022619 -0.000018990 0.000027087 -0.000017520 -0.000047768 0.000020731 -0.000024574 0.000004097 -0.000020914 0.000010290 0.000001710 0.000035585 0.000001529 0.000004970 -0.000014503 -0.000022019 136.1064 AuxInfo=1/0/N:11,9,10,8,6,5,4,7,2,3,1/E:(2,3)/CRV:4.3,8.3/rA:29OCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000017100 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,9,10,8,6,5,4,7,2,3,1/E:(2,3)/CRV:4.3,8.3/rA:29OCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18291.inp" -scrdir="/scratch/" chk=000017100-Freq.chk nprocshared=8 mem=21GB #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 000017100 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 16 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 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 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 (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| 0.000281 0.000054 0.019858 0.004940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.052317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 653.9382659393 146 336 146 43 43 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 29 29 29 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 0 136.1064 AuxInfo=1/0/N:11,9,10,8,6,5,4,7,2,3,1/E:(2,3)/CRV:4.3,8.3/rA:29OCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425355 0.000000 1.493055 1.561871 0.000000 2.919670 1.550335 2.596815 0.000000 2.971119 1.552367 2.584154 2.526055 0.000000 4.372982 2.555033 3.957663 1.545021 3.006758 0.000000 4.801856 2.932056 4.451838 2.557313 2.551542 1.523113 0.000000 4.253906 2.561913 3.937416 2.855413 1.518303 2.509567 1.361174 0.000000 2.474527 2.575773 1.547603 3.966050 3.010159 5.129803 5.308342 4.488503 0.000000 2.475572 2.578591 1.547084 3.096485 3.960288 4.465452 5.349474 5.136972 2.530425 0.000000 6.275031 4.437772 5.966800 3.929839 3.953603 2.586388 1.516443 2.524529 6.784701 6.811636 0.000000 3.377650 1.112046 2.156389 2.168095 2.173064 2.739192 3.139328 2.909666 2.812323 2.762478 4.525663 0.000000 2.589364 2.167734 2.866374 1.105625 2.735124 2.187918 2.920635 3.085334 4.259694 3.522456 4.214025 3.074472 0.000000 3.218262 2.203374 2.800097 1.105611 3.501289 2.173077 3.491511 3.919801 4.269039 2.699166 4.746046 2.553754 1.778274 0.000000 3.523529 2.197010 2.911632 3.482285 1.108288 3.905073 3.320020 2.143752 2.747517 4.301832 4.589271 2.434007 3.798580 4.353856 0.000000 2.519087 2.177650 2.709946 2.914901 1.109911 3.624253 3.199634 2.166672 3.135724 4.192152 4.533382 3.071346 2.692667 3.877537 1.774094 0.000000 4.956986 3.507026 4.771446 2.184143 3.931176 1.109832 2.160348 3.312445 6.063271 5.153663 2.725417 3.793509 2.457455 2.559753 4.905161 4.362623 0.000000 5.016125 2.931979 4.306624 2.192099 3.598901 1.112378 2.160975 3.143969 5.385130 4.567130 2.948230 2.680783 3.096815 2.438503 4.299141 4.406797 1.768918 0.000000 5.050872 3.548530 4.809131 3.945769 2.235934 3.508465 2.124720 1.100453 5.121584 6.107044 2.728250 3.838287 4.074811 5.018139 2.478288 2.667421 4.207355 4.089247 0.000000 3.444085 2.816669 2.203894 4.285806 3.302093 5.241327 5.392979 4.627030 1.105976 2.856431 6.802809 2.603738 4.814759 4.540505 2.821615 3.740335 6.260240 5.283412 5.229382 0.000000 2.796546 3.537831 2.196327 4.784912 4.052847 6.070767 6.352708 5.552606 1.107460 2.712104 7.845074 3.792078 4.983110 4.929614 3.808654 4.015561 6.944640 6.323726 6.177542 1.786643 0.000000 2.672093 2.864879 2.196995 4.282429 2.695488 5.325379 5.208695 4.170086 1.102249 3.494106 6.629002 3.258491 4.421199 4.817432 2.251432 2.619160 6.258510 5.717325 4.607735 1.792091 1.786911 0.000000 2.671644 2.877379 2.198730 2.801261 4.323706 4.183802 5.290420 5.310066 3.494846 1.102436 6.686620 3.194367 3.119813 2.114031 4.893062 4.493213 4.662916 4.337510 6.350758 3.891478 3.700820 4.345614 0.000000 3.444060 2.814165 2.203013 3.414260 4.248126 4.525635 5.429011 5.301917 2.860966 1.106075 6.823607 2.539741 4.111724 2.951057 4.451547 4.727506 5.294627 4.360072 6.266699 2.746145 3.142707 3.891874 1.792135 0.000000 2.803119 3.539315 2.195854 4.128226 4.770665 5.547235 6.386338 6.066633 2.706843 1.107338 7.868086 3.753280 4.403196 3.722718 4.996408 4.852672 6.205151 5.674265 6.981747 3.127003 2.416585 3.699957 1.786067 1.786158 0.000000 0.991233 3.299567 2.035413 3.831661 3.858609 5.323374 5.790656 5.204894 2.634315 2.645857 7.266032 4.141469 3.495437 3.965193 4.258994 3.352461 5.879920 5.917583 5.955608 3.678143 2.540807 2.900602 2.912609 3.688664 2.559062 0.000000 6.913137 4.856070 6.413008 4.341086 4.599266 2.854269 2.177200 3.268939 7.222616 7.084922 1.108974 4.706712 4.832559 4.986572 5.140221 5.335735 2.987611 2.791142 3.530059 7.094691 8.289343 7.183238 6.955123 6.933946 8.174581 7.896602 0.000000 6.760340 4.983838 6.482200 4.728932 4.180595 3.536403 2.183150 2.663067 7.108438 7.486453 1.104221 5.078254 4.942627 5.641523 4.638331 4.702786 3.774303 3.910569 2.398235 7.109791 8.189050 6.798280 7.472473 7.510944 8.505502 7.738521 1.789940 0.000000 6.571598 5.002655 6.463121 4.202415 4.598341 2.885312 2.178033 3.247554 7.432591 7.250059 1.108698 5.241861 4.278283 4.949058 5.377371 4.992923 2.586951 3.404529 3.481118 7.567246 8.447758 7.286664 6.973500 7.364060 8.296755 7.553180 1.776472 1.790916 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:11,9,10,8,6,5,4,7,2,3,1/E:(2,3)/CRV:4.3,8.3/rA:29OCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s5s7;s3;s3;s7;s2;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2996283 0.6099458 0.5480444 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= 5253 NPrTT= 25936 LenC2= 5029 LenP2D= 17447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.69D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.121501842947 -466.205809531475 -0.084307688528 -466.423327725971 -0.217518194496 -466.432160289332 -0.008832563361 -466.436143313157 -0.003983023825 -466.436322722756 -0.000179409599 -466.436345050116 -0.000022327360 -466.436349154194 -0.000004104078 -466.436326498371 0.000022655823 -466.436326699284 -0.000000200913 -466.436326693223 0.000000006061 -466.436326706404 -0.000000013181 -466.436326706846 -0.000000000443 -466.436326706921 -0.000000000074 -466.436326706937 -0.000000000017 -466.436326707 15 4.639060471896e+02 -2.392785133465e+03 8.085044936291e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255582. IVT= 84848 IEndB= 84848 NGot= 2818572288 MDV= 2760904895 LenX= 2760904895 LenY= 2760883138 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179152. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.20D+02 5.51D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 1.57D+01 1.60D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 2.68D-02 2.04D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 3.82D-06 2.74D-04. 35 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 1.77D-10 1.25D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 6.59D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.164 6.627 107.817 0.049 1.475 86.049 184.602 22.618 188.238 3.495 5.996 152.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853.600S 2017-04-22T20:46:09.000+02:00 -18.74783 -9.95393 -9.89268 -9.88975 -9.88374 -9.88338 -9.88331 -9.87880 -9.87781 -9.87660 -9.87559 -0.91493 -0.74897 -0.71007 -0.66706 -0.65540 -0.61974 -0.60241 -0.54373 -0.53520 -0.49595 -0.44946 -0.42079 -0.41156 -0.38749 -0.38521 -0.37057 -0.36511 -0.35819 -0.35566 -0.34860 -0.33806 -0.32849 -0.31120 -0.31002 -0.30428 -0.29924 -0.27598 -0.26710 -0.25527 -0.24809 -0.21080 -0.18539 0.00669 0.04568 0.09143 0.09730 0.10486 0.11001 0.11564 0.11976 0.13543 0.13920 0.14490 0.15130 0.15993 0.16532 0.16880 0.17181 0.17723 0.17963 0.18284 0.19079 0.19822 0.20909 0.21188 0.22456 0.23436 0.23926 0.25046 0.25494 0.26754 0.27136 0.28922 0.29680 0.30980 0.31333 0.33271 0.34264 0.35600 0.36217 0.36644 0.38389 0.38655 0.40073 0.41017 0.41112 0.43572 0.44463 0.46353 0.48166 0.48464 0.49829 0.51582 0.53734 0.54301 0.55146 0.58429 0.62403 0.63879 0.67995 0.71367 0.72937 0.77834 0.83030 0.83738 0.86801 0.88697 0.93066 0.94044 0.94726 0.96443 0.99980 1.01133 1.01941 1.04843 1.05558 1.07588 1.08391 1.09610 1.11792 1.13311 1.13592 1.14865 1.15902 1.23317 1.25333 1.27100 1.28326 1.29638 1.31762 1.38605 1.45387 1.53967 1.71705 22.41277 22.52641 22.61293 22.62340 22.64480 22.65505 22.66992 22.69621 22.71396 22.76315 41.53440 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 O 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 -0.478935 -0.028014 0.288845 -0.472906 -0.484998 -0.526622 0.434095 -0.411391 -0.763498 -0.758465 -0.826348 0.202925 0.244946 0.197101 0.207600 0.248631 0.205331 0.203923 0.202326 0.215239 0.199232 0.253755 0.242128 0.213463 0.200650 0.330770 0.215847 0.225690 0.218680 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.148166 0.174911 0.288845 -0.030859 -0.028768 -0.117368 0.434095 -0.209066 -0.095272 -0.102224 -0.166130 0.00000 5.91769089e-01 -1.10452135e-01 -4.50570211e-01 1.33164045e+02 6.62677007e+00 1.07816657e+02 4.93331703e-02 1.47477040e+00 8.60493292e+01 -18.2052 -11.8310 -0.0006 -0.0004 -0.0004 4.3763 46.6080 72.9044 160.8462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.5521 72.9013 160.8179 169.6996 178.4986 205.2689 234.5025 250.5493 269.1066 283.0187 302.1490 318.7872 353.4213 368.8590 422.6448 453.3251 467.9668 501.2354 547.6771 629.0909 745.9329 766.2403 803.4359 810.4008 893.6949 908.7334 915.1091 924.0376 939.1626 962.6474 988.4653 1026.8710 1028.4019 1051.0160 1088.8237 1102.7215 1134.8646 1143.1309 1149.2360 1171.2300 1196.3351 1223.1682 1244.5711 1286.8985 1296.5780 1309.8394 1325.3484 1331.9559 1355.4696 1370.6837 1376.2557 1391.3233 1392.0106 1453.9472 1456.2834 1460.6003 1461.7797 1466.3336 1471.2542 1472.0794 1477.7969 1489.1724 1701.0810 2938.4694 2953.6193 2954.0265 2960.5151 2972.8268 2976.8361 2986.2035 3003.7537 3010.0310 3022.9965 3056.4824 3060.3737 3065.3075 3072.8135 3086.5728 3095.3218 3098.2820 3552.4874 2.8714 3.0365 2.1937 1.4178 1.2714 1.4417 1.4173 2.0957 1.0467 2.5180 2.7564 2.1231 2.8216 2.1418 2.0308 2.5546 3.2644 3.1552 3.0453 3.4037 4.0709 2.3577 1.3007 1.8792 2.4948 1.5510 1.6614 1.7050 1.9150 2.0191 1.3340 1.4874 1.6039 2.0891 1.8890 1.4785 2.3345 1.3517 1.5385 2.3960 2.4994 1.5323 1.3923 1.3366 1.4014 1.3229 1.7095 1.4854 2.0553 1.5036 1.3710 1.2416 1.2142 1.0762 1.0692 1.0661 1.0532 1.0632 1.0740 1.0652 1.0719 1.0605 6.5029 1.0628 1.0495 1.0697 1.0592 1.0376 1.0381 1.0881 1.0671 1.0995 1.0965 1.0988 1.1018 1.0975 1.0981 1.0906 1.0981 1.0979 1.0660 0.0037 0.0095 0.0334 0.0241 0.0239 0.0358 0.0459 0.0775 0.0447 0.1188 0.1483 0.1271 0.2077 0.1717 0.2137 0.3093 0.4212 0.4670 0.5382 0.7936 1.3346 0.8156 0.4947 0.7272 1.1740 0.7546 0.8197 0.8577 0.9952 1.1024 0.7680 0.9241 0.9994 1.3596 1.3195 1.0592 1.7715 1.0407 1.1972 1.9365 2.1076 1.3507 1.2706 1.3042 1.3880 1.3372 1.7693 1.5527 2.2248 1.6644 1.5299 1.4161 1.3862 1.3404 1.3360 1.3401 1.3259 1.3469 1.3697 1.3600 1.3793 1.3856 11.0868 5.4066 5.3943 5.4999 5.4699 5.4025 5.4199 5.7167 5.6726 5.8694 5.9040 6.0480 6.0801 6.0757 6.1088 6.1217 6.1989 6.2095 7.9264 0.7528 1.1087 0.3503 1.0983 0.7026 5.6193 5.8139 1.1267 113.5275 6.9431 1.3674 3.8448 5.8907 1.5622 2.6858 2.4288 4.1384 3.5295 3.3991 0.6883 8.6167 18.6361 8.5519 10.1292 8.3922 0.2149 2.8012 5.5971 1.5930 8.6427 0.5436 10.7004 12.8337 10.7130 6.4445 84.5594 1.3422 0.2125 4.8556 14.5106 14.7237 9.2116 6.8454 0.6548 2.4498 8.4416 27.2799 5.1411 4.4876 19.3815 18.0732 2.6843 27.1464 3.7669 10.5837 3.3310 9.0552 0.9966 5.7029 14.8833 7.3867 23.8109 1.3991 38.5138 48.1141 33.4690 33.1886 15.3111 40.5230 26.0124 45.0613 36.0855 32.7073 3.3663 42.8419 77.9905 23.0756 51.1543 24.9574 27.2546 4.4717 8 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 -0.04 0.16 0.01 0.01 0.01 -0.04 0.00 0.01 0.01 0.00 -0.05 -0.17 0.01 -0.02 0.05 -0.01 0.01 -0.17 0.00 0.00 0.02 0.01 -0.02 0.11 0.03 -0.06 -0.10 0.00 -0.06 0.17 -0.01 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