Gaussian 09 GINC-KIMIK2152 CBGUSER 000159035 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 303.5878999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,17,9,11,10,13,14,12,1,4,6,5,7,8,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,19.1/rA:36ClOOOOOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s9;s6s9;s2s3s10;s2s11;s7s8s13;s3;s15;s1s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s4;s5;s6;s15;s15;s7;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1553.inp" -scrdir="/scratch/" chk=000159035.chk nprocshared=12 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 000159035 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 35 16 16 16 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 15 15 15 16 16 17 18 18 19 19 20 20 21 17 12 13 12 15 9 27 10 28 11 29 14 32 14 10 11 22 12 23 13 24 25 14 26 16 30 31 17 18 19 20 33 21 34 21 35 36 1.7261 1.4254 1.4231 1.4272 1.419 1.4283 0.9726 1.4274 0.9726 1.4266 0.9725 1.3554 0.9809 1.222 1.5291 1.529 1.0971 1.5289 1.0971 1.5235 1.0969 1.0986 1.4945 1.0971 1.5006 1.0951 1.0984 1.3919 1.3922 1.3949 1.3948 1.0868 1.3948 1.0871 1.395 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 12 9 10 11 14 4 4 4 10 10 11 5 5 5 9 9 12 6 6 6 9 9 13 2 2 2 3 3 10 2 2 2 11 11 14 7 7 8 3 3 3 16 16 30 15 15 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 2 3 4 5 6 7 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 15 27 28 29 32 10 11 22 11 22 22 9 12 23 12 23 23 9 13 24 13 24 24 3 10 25 10 25 25 11 14 26 14 26 26 8 13 13 16 30 31 30 31 31 17 18 18 16 19 19 20 33 33 21 34 34 21 35 35 20 36 36 112.3768 111.3289 107.4112 107.3532 108.0627 111.9401 109.5074 108.0174 106.3872 111.392 110.2281 111.1471 109.3611 108.2742 107.0569 111.2295 110.421 110.3774 109.0822 108.7256 107.199 110.7603 109.8573 111.1212 109.7399 110.3619 110.0884 107.9621 108.2113 110.4223 111.0969 103.2973 109.6691 110.9875 113.1716 108.1266 124.2763 110.6752 125.0485 109.0548 111.9407 109.2529 111.1498 109.4432 105.9278 121.4529 118.1351 120.412 121.5236 118.6803 119.796 119.7943 121.0242 119.1812 119.9969 120.9174 119.0857 119.9936 120.0146 119.9918 120.0071 120.0141 119.9788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 13 13 13 12 12 12 15 15 15 12 12 12 27 27 27 28 28 28 29 29 29 32 32 4 4 4 11 11 11 22 22 22 4 4 4 10 10 10 22 22 22 5 5 5 9 9 9 23 23 23 6 6 6 9 9 9 24 24 24 2 2 11 11 26 26 3 3 30 30 31 31 15 15 18 18 15 15 17 17 1 1 16 16 16 16 33 33 17 17 34 34 18 18 35 35 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 13 13 13 12 12 12 15 15 15 9 9 9 10 10 10 11 11 11 14 14 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 10 25 11 14 26 2 10 25 16 30 31 10 11 22 9 12 23 9 13 24 8 13 5 12 23 5 12 23 5 12 23 6 13 24 6 13 24 6 13 24 2 3 25 2 3 25 2 3 25 2 14 26 2 14 26 2 14 26 7 8 7 8 7 8 17 18 17 18 17 18 1 19 1 19 20 33 20 33 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 179.0541 -62.0868 60.0562 62.5335 -178.4112 -63.3254 -59.6707 -179.9982 60.4759 -179.9985 56.5889 -60.4165 179.4453 57.9694 -61.4422 -57.102 -178.4498 62.5453 -61.1029 59.7807 179.9938 0.0062 179.8896 72.3565 -168.1015 -45.1974 -168.2241 -48.6821 74.222 -44.3566 75.1854 -161.9105 -71.622 168.7463 45.6103 168.0769 48.4452 -74.6908 44.7316 -74.9001 161.9639 174.7215 -65.342 52.7753 54.5344 174.4709 -67.4118 -68.3947 51.5417 169.659 -174.5026 71.164 -50.6157 -54.6571 -168.9905 69.2298 67.7452 -46.5882 -168.3679 177.3318 -2.7858 -63.5373 116.3451 61.1456 -118.9721 -90.0666 89.9871 33.8152 -146.1311 150.4694 -29.4768 -0.0062 -179.9222 179.9389 0.0229 179.922 -0.2319 -0.0249 179.8213 -179.9226 0.056 -0.0042 179.9744 0.0083 179.9693 -179.8407 0.1203 -0.0123 -179.9926 -179.9913 0.0284 0.0102 179.9906 -179.9508 0.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 10900 LenP2D= 34273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.41D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00146 0.00226 0.00401 0.00670 0.01023 0.01109 0.01314 0.01345 0.01530 0.01770 0.02151 0.02157 0.02159 0.02161 0.02178 0.02184 0.02217 0.02278 0.02352 0.02978 0.03212 0.04059 0.04789 0.04973 0.05068 0.05269 0.05459 0.05865 0.06130 0.06256 0.06578 0.06730 0.06848 0.07067 0.07359 0.08414 0.09335 0.10969 0.11312 0.11844 0.14106 0.14894 0.15749 0.15939 0.15978 0.16000 0.16108 0.16126 0.16334 0.16775 0.17103 0.17810 0.18226 0.20191 0.20215 0.20967 0.22002 0.22569 0.22754 0.24047 0.24666 0.25066 0.26090 0.27022 0.28172 0.28652 0.28948 0.29248 0.31959 0.33418 0.33897 0.33969 0.34002 0.34092 0.34137 0.34287 0.34500 0.34774 0.35179 0.35270 0.35341 0.35393 0.38644 0.40365 0.41286 0.41608 0.41843 0.42533 0.42679 0.43021 0.45431 0.46315 0.46574 0.47647 0.48387 0.51325 0.52330 0.52929 0.53132 0.54128 0.94286 RFO step: Lambda=-4.89823427D-09. 1 2 0.00039161 0.00000009 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.47139 2.83556 2.76098 2.66591 2.78745 2.76682 1.87432 2.75998 1.87655 2.76319 1.88048 2.68484 1.88071 2.33908 2.90435 2.90114 2.10445 2.90102 2.09627 2.94635 2.09779 2.11181 2.88975 2.11061 2.86513 2.08843 2.10153 2.67024 2.67871 2.65755 2.66891 2.06596 2.67194 2.06686 2.67081 2.06953 2.06956 1.96479 1.99759 1.87680 1.86354 1.88072 1.91086 1.85008 1.94493 1.91576 1.97570 1.90095 1.87605 1.91623 1.88435 1.94461 1.91072 1.91049 1.89698 1.82688 1.98039 1.94618 1.88374 1.92334 1.90107 1.86635 1.90814 1.88460 1.90428 1.95916 1.93932 1.91133 1.85280 1.94821 1.99701 1.87992 1.87560 2.12594 1.92268 2.23443 1.89174 1.90720 1.91175 1.94527 1.92936 1.87836 2.11322 2.12240 2.04751 2.07721 2.05974 2.14620 2.11019 2.05571 2.11728 2.07085 2.09787 2.11446 2.09986 2.08814 2.09519 2.09174 2.08609 2.10536 -3.13347 -1.07406 1.03795 1.09745 -3.02138 -0.98275 -1.20133 3.01992 0.86239 -2.80642 1.35371 -0.70003 3.09888 0.94229 -1.13392 -0.90007 -2.98204 1.21938 -3.04792 -0.99843 1.15603 0.01556 -3.11010 1.12605 -3.09142 -1.01374 -3.01999 -0.95427 1.12341 -0.93421 1.13151 -3.07400 -1.12576 3.04282 0.96881 3.07398 0.95938 -1.11463 0.97397 -1.14063 3.06855 3.04320 -1.20448 0.96478 0.95775 2.99326 -1.12067 -1.12826 0.90725 3.07651 -3.01934 1.18654 -0.89749 -1.00326 -3.08057 1.11859 1.08489 -0.99242 -3.07645 -2.77572 0.38306 -0.66574 2.49305 1.42071 -1.70369 -2.98934 0.16341 -0.88983 2.26291 1.19841 -1.93203 -0.00376 -3.13622 3.12714 -0.00532 3.13606 -0.00658 0.00522 -3.13742 -3.13125 0.01005 0.00130 -3.14059 -0.00124 3.14085 3.14144 0.00035 0.00292 -3.14019 -3.13837 0.00170 -0.00295 3.14017 3.13814 -0.00192 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 3.47140 2.83550 2.76092 2.66592 2.78739 2.76679 1.87432 2.75999 1.87654 2.76310 1.88048 2.68491 1.88071 2.33908 2.90438 2.90115 2.10446 2.90101 2.09626 2.94646 2.09781 2.11183 2.88969 2.11061 2.86512 2.08845 2.10154 2.67024 2.67871 2.65755 2.66892 2.06596 2.67195 2.06686 2.67081 2.06954 2.06956 1.96477 1.99758 1.87679 1.86352 1.88077 1.91082 1.85008 1.94493 1.91575 1.97572 1.90091 1.87608 1.91621 1.88434 1.94461 1.91070 1.91051 1.89701 1.82690 1.98049 1.94622 1.88368 1.92334 1.90096 1.86638 1.90810 1.88463 1.90430 1.95916 1.93928 1.91123 1.85288 1.94822 1.99698 1.87992 1.87563 2.12592 1.92266 2.23448 1.89175 1.90722 1.91178 1.94525 1.92936 1.87833 2.11322 2.12241 2.04751 2.07719 2.05975 2.14621 2.11020 2.05573 2.11725 2.07085 2.09788 2.11446 2.09986 2.08813 2.09520 2.09173 2.08608 2.10537 -3.13368 -1.07425 1.03771 1.09768 -3.02121 -0.98248 -1.20131 3.01995 0.86245 -2.80671 1.35343 -0.70030 3.09865 0.94203 -1.13420 -0.90013 -2.98205 1.21933 -3.04735 -0.99788 1.15655 0.01557 -3.11009 1.12611 -3.09139 -1.01368 -3.01992 -0.95424 1.12348 -0.93412 1.13157 -3.07391 -1.12564 3.04285 0.96900 3.07410 0.95940 -1.11445 0.97410 -1.14060 3.06874 3.04316 -1.20448 0.96476 0.95775 2.99329 -1.12066 -1.12828 0.90726 3.07649 -3.01949 1.18637 -0.89769 -1.00337 -3.08069 1.11843 1.08468 -0.99264 -3.07669 -2.77616 0.38261 -0.66626 2.49251 1.42020 -1.70421 -2.98980 0.16293 -0.89028 2.26245 1.19792 -1.93254 -0.00379 -3.13624 3.12713 -0.00532 3.13609 -0.00655 0.00523 -3.13741 -3.13125 0.01005 0.00129 -3.14061 -0.00126 3.14083 3.14142 0.00032 0.00293 -3.14018 -3.13836 0.00171 -0.00295 3.14018 3.13815 -0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001904 0.000392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.787071e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 15 15 15 16 16 17 18 18 19 19 20 20 21 17 12 13 12 15 9 27 10 28 11 29 14 32 14 10 11 22 12 23 13 24 25 14 26 16 30 31 17 18 19 20 33 21 34 21 35 36 1.837 1.5005 1.461 1.4107 1.4751 1.4641 0.9918 1.4605 0.993 1.4622 0.9951 1.4208 0.9952 1.2378 1.5369 1.5352 1.1136 1.5352 1.1093 1.5591 1.1101 1.1175 1.5292 1.1169 1.5162 1.1051 1.1121 1.413 1.4175 1.4063 1.4123 1.0933 1.4139 1.0937 1.4133 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 12 9 10 11 14 4 4 4 10 10 11 5 5 5 9 9 12 6 6 6 9 9 13 2 2 2 3 3 10 2 2 2 11 11 14 7 7 8 3 3 3 16 16 30 15 15 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 2 3 4 5 6 7 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 15 27 28 29 32 10 11 22 11 22 22 9 12 23 12 23 23 9 13 24 13 24 24 3 10 25 10 25 25 11 14 26 14 26 26 8 13 13 16 30 31 30 31 31 17 18 18 16 19 19 20 33 33 21 34 34 21 35 35 20 36 36 112.5742 114.4536 107.5329 106.7729 107.7572 109.4843 106.0019 111.4365 109.7647 113.1993 108.9165 107.4897 109.7919 107.9651 111.4179 109.4764 109.4628 108.6887 104.6723 113.468 111.5078 107.9306 110.1994 108.923 106.9339 109.3281 107.9796 109.107 112.2517 111.1148 109.511 106.1578 111.6244 114.4204 107.7114 107.4637 121.8076 110.1615 128.0235 108.3888 109.2748 109.5353 111.456 110.5441 107.6222 121.0784 121.6048 117.3139 119.0153 118.0144 122.9684 120.9051 117.7836 121.3112 118.651 120.1992 121.1498 120.3131 119.6415 120.0454 119.8476 119.5243 120.628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 13 13 13 12 12 12 15 15 15 12 12 12 27 27 27 28 28 28 29 29 29 32 32 4 4 4 11 11 11 22 22 22 4 4 4 10 10 10 22 22 22 5 5 5 9 9 9 23 23 23 6 6 6 9 9 9 24 24 24 2 2 11 11 26 26 3 3 30 30 31 31 15 15 18 18 15 15 17 17 1 1 16 16 16 16 33 33 17 17 34 34 18 18 35 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 12 13 13 13 12 12 12 15 15 15 9 9 9 10 10 10 11 11 11 14 14 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 10 25 11 14 26 2 10 25 16 30 31 10 11 22 9 12 23 9 13 24 8 13 5 12 23 5 12 23 5 12 23 6 13 24 6 13 24 6 13 24 2 3 25 2 3 25 2 3 25 2 14 26 2 14 26 2 14 26 7 8 7 8 7 8 17 18 17 18 17 18 1 19 1 19 20 33 20 33 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 -179.5345 -61.5393 59.4701 62.8795 -173.1121 -56.3073 -68.8313 173.029 49.4111 -160.796 77.5618 -40.1086 177.5527 53.989 -64.9687 -51.5703 -170.8582 69.8653 -174.6327 -57.206 66.2355 0.8915 -178.1954 64.5178 -177.1251 -58.0831 -173.0325 -54.6754 64.3666 -53.5264 64.8307 -176.1273 -64.5014 174.3407 55.5088 176.1261 54.9682 -63.8636 55.8045 -65.3534 175.8148 174.3626 -69.0114 55.2778 54.8749 171.5009 -64.2099 -64.6445 51.9816 176.2708 -172.9953 67.9837 -51.4222 -57.4826 -176.5037 64.0904 62.1595 -56.8616 -176.2674 -159.0371 21.948 -38.1439 142.8412 81.4009 -97.614 -171.2765 9.3626 -50.9836 129.6554 68.664 -110.6969 -0.2154 -179.6922 179.172 -0.3048 179.6831 -0.377 0.2991 -179.7609 -179.4071 0.5758 0.0745 -179.9425 -0.0711 179.9576 179.9911 0.0198 0.1672 -179.9196 -179.8156 0.0976 -0.169 179.9187 179.8021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.5878999999998 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8.336656 9.310446 3.081841 2.691643 0.000000 5.379347 2.129700 2.105476 4.138760 2.659051 4.402395 5.078729 4.544726 2.806278 2.200357 3.359881 1.117523 2.698789 4.036787 2.653537 3.929527 5.057727 4.435276 6.303857 5.806466 6.616700 2.611587 3.104176 4.047035 0.000000 6.705340 2.141217 4.007177 4.125125 4.339393 2.703287 2.833817 3.043253 2.744396 3.313130 2.176670 2.719858 1.116884 2.147315 4.439208 5.930987 6.891074 6.642006 8.255925 8.045861 8.763665 2.513904 4.016974 3.093095 2.474404 0.000000 9.891109 4.716853 5.629280 0.991846 3.753261 2.432684 5.017233 6.304878 2.000607 3.263483 2.597764 4.488639 4.055043 5.153367 6.901715 8.027687 9.362761 7.988281 10.486891 9.264551 10.436993 2.394077 3.519930 2.896995 4.758351 4.277974 0.000000 8.194184 4.442206 3.808529 2.390598 0.993027 4.815720 6.781657 7.033836 2.535269 1.989044 4.013351 3.272470 4.730858 6.200569 5.150606 5.817085 7.207594 5.390952 8.088484 6.497153 7.771843 2.784865 2.434396 4.329879 3.529595 4.869419 3.274046 0.000000 9.322493 4.038371 6.090783 3.779548 5.681356 0.995107 1.958987 3.990218 3.247859 4.532195 2.003962 4.803872 2.677924 2.795349 6.890565 8.330555 9.406509 8.824391 10.737361 10.225713 11.104739 3.437583 4.817533 2.428293 4.975158 2.922501 3.340627 5.743664 0.000000 2.880829 2.728909 2.115036 6.485005 4.933865 6.490909 5.947559 4.177451 5.240211 4.221292 5.179227 2.834673 4.069252 4.536939 1.105150 2.178510 2.824334 3.345642 4.179209 4.544941 4.880808 5.510412 4.350971 5.317501 3.189153 4.387139 7.192728 5.861236 6.720921 0.000000 3.124379 3.135907 2.123575 6.264654 4.293381 6.450240 6.395287 5.015273 4.975141 3.995870 5.284157 2.568681 4.227755 5.075178 1.112083 2.172296 2.929102 3.232531 4.246380 4.456365 4.866673 4.911866 4.524424 5.738652 2.302268 4.126705 6.965601 5.281948 6.843635 1.789477 0.000000 8.703298 4.348631 6.683278 6.145099 7.406387 3.646259 0.995227 2.407847 5.268548 6.048195 3.774412 5.687462 3.290988 1.988035 7.014600 8.468901 9.235584 9.290337 10.604522 10.653615 11.252681 5.523325 6.176921 3.830156 5.919275 3.689818 5.946458 7.745169 2.790572 6.431795 7.024202 0.000000 4.964690 4.630867 2.310007 6.118929 3.628209 7.593906 8.219948 7.121923 5.448151 3.924945 6.240006 3.546375 5.928177 7.010497 2.740906 2.156223 3.402006 1.093260 3.922989 2.189682 3.449200 5.796170 3.875672 6.298901 4.005544 6.233389 7.076979 4.385280 8.209589 3.594477 3.416377 8.951980 0.000000 2.899335 7.549108 5.874843 10.627846 8.236241 11.227833 10.824777 8.891191 9.571099 8.235105 9.899651 7.098853 8.898005 9.406669 4.723724 3.459498 2.172873 3.923461 1.093736 3.445698 2.189832 9.713285 8.308277 10.026057 7.184444 9.026403 11.485367 9.148115 11.564203 4.903058 5.011302 11.246480 5.016440 0.000000 5.723593 7.062095 4.755744 8.467292 5.904483 10.108604 10.664293 9.370960 7.926485 6.400933 8.749719 6.048850 8.410945 9.406259 4.733382 3.448738 3.886778 2.173460 3.439774 1.095151 2.178715 8.248723 6.258930 8.743888 6.410084 8.698472 9.446743 6.523511 10.723974 5.463885 5.338459 11.345164 2.522170 4.354913 0.000000 4.962714 8.230902 6.107026 10.471405 7.896778 11.686242 11.775547 10.102416 9.693472 8.205138 10.307707 7.457374 9.637762 10.404594 5.464918 3.948889 3.418950 3.446308 2.173651 2.184954 1.095165 9.929689 8.143492 10.345515 7.680923 9.854381 11.418102 8.658356 12.179811 5.954709 5.940339 12.329055 4.361487 2.519443 2.519611 0.000000 0.4604315 0.1331963 0.1061541 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 10681 LenP2D= 33524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.10D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1489.18308185790 -1489.14512886359 0.037952994309 -1489.48497550704 -0.339846643448 -1489.40538392971 0.079591577335 -1489.58846643347 -0.183082503767 -1489.60197176282 -0.013505329347 -1489.60299427494 -0.001022512122 -1489.60316321021 -0.000168935266 -1489.60317346491 -0.000010254699 -1489.60326801228 -0.000094547370 -1489.60326799367 0.000000018604 -1489.60326831994 -0.000000326269 -1489.60326844205 -0.000000122108 -1489.60326848858 -0.000000046528 -1489.60326849198 -0.000000003401 -1489.60326849216 -0.000000000176 -1489.60326849217 -0.000000000014 -1489.60326849 17 1.485369647155e+03 -7.298300728834e+03 2.427749977447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484605724. IVT= 207598 IEndB= 207598 NGot= 2818572288 MDV= 2341685565 LenX= 2341685565 LenY= 2341623620 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08818611e+00 3.99882619e-01 -1.42759229e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 8 8 8 8 8 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 0.024869700 -0.027334379 0.021635517 -0.017029385 -0.011524360 0.009879164 0.020281097 0.013333403 0.023179598 -0.010605340 0.019352118 0.021246127 -0.014368595 0.012666505 -0.019618309 0.030807984 0.003837576 0.016710682 0.026051052 0.001064591 -0.014345162 -0.020023657 -0.027647071 0.015327728 -0.007704398 -0.016635586 0.004819610 0.002483368 0.004677094 0.005054807 -0.006981685 0.004480908 -0.010131809 -0.011041805 0.025717059 0.006917939 -0.008194922 -0.009615898 0.002002951 0.001885171 0.003708838 -0.004018115 -0.017569503 -0.019903267 -0.018922723 0.026125489 0.000186318 -0.009907998 -0.023687760 0.015528457 -0.008662524 -0.009663516 0.006125698 -0.003929401 -0.008773110 -0.006128337 0.009921503 -0.007812409 0.009648531 -0.007569006 -0.008508122 0.001235516 0.001761954 -0.004115187 -0.003261729 -0.016342406 0.002167070 -0.012288802 0.007505492 -0.000050958 -0.000568383 0.002733809 0.005419806 0.002819876 -0.014414103 0.007567032 0.007323556 -0.010519533 0.017548038 -0.000016855 0.000642002 0.006507061 0.013404645 0.008437156 0.004037960 0.002041563 -0.017546803 0.003645706 -0.005833444 0.005169461 -0.000511682 0.003427124 -0.010590747 0.001694846 -0.011542792 0.003488587 0.005305721 0.001904976 -0.003384704 0.000203504 -0.004006394 0.004307085 -0.004054736 0.004100507 -0.003087499 -0.005903833 -0.000277565 0.002249670 0.030807984 0.012209272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1489.65009870450 -1489.65011152080 -0.000012816300 -1489.65011141867 0.000000102134 -1489.65011161187 -0.000000193204 -1489.65011162772 -0.000000015845 -1489.65011163828 -0.000000010562 -1489.65011163841 -0.000000000135 -1489.65011163842 -0.000000000012 -1489.65011163841 0.000000000015 -1489.65011164 9 1.483720712544e+03 -7.168358508722e+03 2.363639463963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484605724. IVT= 207598 IEndB= 207598 NGot= 2818572288 MDV= 2341685565 LenX= 2341685565 LenY= 2341623620 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V -100.702164 -18.846562 -18.800442 -18.792956 -18.788877 -18.779893 -18.778579 -18.765700 -10.069748 -10.018056 -9.998920 -9.980640 -9.972002 -9.967053 -9.965359 -9.958850 -9.929427 -9.917940 -9.914403 -9.910078 -9.907967 -9.181172 -7.006681 -6.993318 -6.993042 -1.049013 -0.996305 -0.972759 -0.962810 -0.947503 -0.938926 -0.928668 -0.809715 -0.756908 -0.737898 -0.732420 -0.703660 -0.667911 -0.652483 -0.622003 -0.587160 -0.578469 -0.550562 -0.547922 -0.532414 -0.502640 -0.497603 -0.486925 -0.468716 -0.461236 -0.457360 -0.452278 -0.437872 -0.429036 -0.418793 -0.415794 -0.405432 -0.402870 -0.394412 -0.382853 -0.379849 -0.379627 -0.370253 -0.366857 -0.338732 -0.329837 -0.320027 -0.317267 -0.311420 -0.310994 -0.299979 -0.294153 -0.287382 -0.286066 -0.268330 -0.265856 -0.254733 -0.243920 -0.240910 -0.233142 -0.228381 -0.225792 -0.217323 -0.083787 -0.043338 -0.042501 -0.016216 -0.007255 0.011484 0.037337 0.054616 0.062795 0.076315 0.080822 0.090185 0.090676 0.103159 0.107715 0.116592 0.121595 0.124206 0.134241 0.139043 0.142568 0.145713 0.147372 0.153054 0.160980 0.169145 0.175824 0.186603 0.197629 0.203812 0.211117 0.213726 0.217965 0.230758 0.232758 0.241800 0.257276 0.259640 0.272227 0.281793 0.285863 0.291974 0.296745 0.319202 0.326446 0.336965 0.339499 0.346607 0.347958 0.355018 0.356694 0.364560 0.366092 0.381810 0.382548 0.387953 0.394724 0.400576 0.402631 0.405733 0.421078 0.423034 0.429824 0.436652 0.441437 0.463995 0.466228 0.473893 0.486001 0.496210 0.505470 0.517525 0.533165 0.541874 0.548018 0.582469 0.592988 0.605668 0.612411 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97466 1.01016 1.08754 0.92930 1.80203 1.78550 1.80000 0.22726 0.22876 0.22804 0.91499 0.70245 0.88270 0.94372 0.64600 0.93581 1.13245 0.85924 0.95028 0.92496 0.98763 1.14414 1.26412 0.22039 0.35427 0.41348 1.13234 0.85936 0.94316 0.91400 1.00571 1.16836 1.25687 0.20916 0.36087 0.41099 1.13232 0.85949 0.94144 0.92399 1.03778 1.11534 1.29140 0.26769 0.40151 0.49102 1.13235 0.85945 0.94458 0.92764 1.19596 0.97242 1.27066 0.44147 0.22374 0.48004 1.13231 0.85951 0.93894 0.92608 1.00329 1.16267 1.28338 0.27974 0.39553 0.48857 1.13234 0.85944 0.94742 0.89314 1.04689 1.14087 1.26271 0.28631 0.39354 0.51315 1.13257 0.85909 0.98488 0.84720 1.24089 1.11026 1.01485 0.38336 0.25046 0.34297 1.17440 0.81399 0.73892 0.55622 0.87159 0.76901 0.92026 0.09591 0.06838 0.13895 1.17439 0.81399 0.74280 0.54787 0.85645 0.78339 0.92714 0.08432 0.02642 0.13917 1.17444 0.81402 0.74323 0.54899 0.74100 0.88407 0.92654 0.03222 0.10956 0.18185 1.17454 0.81393 0.76009 0.53045 0.75106 0.80898 0.92334 -0.00125 0.05933 0.17683 1.17438 0.81400 0.74242 0.56950 0.75361 0.88352 0.93781 0.02584 0.04317 0.14712 1.17469 0.81384 0.81069 0.24830 0.77868 0.90625 0.73278 0.08397 0.12408 0.17321 1.17437 0.81410 0.74279 0.66171 0.83375 0.83308 0.93611 0.04003 0.14290 0.16653 1.17436 0.81394 0.75588 0.38716 0.89392 0.90135 0.80016 -0.15314 -0.20375 0.17375 1.17449 0.81386 0.74321 0.71424 0.94591 0.75618 0.83046 0.07125 0.01027 0.23024 1.17439 0.81400 0.75368 0.57310 0.94156 0.90362 0.76502 0.08120 0.15355 0.21647 1.17438 0.81409 0.75432 0.51233 0.90858 0.91947 0.78861 0.04534 0.10147 0.21125 1.17441 0.81415 0.75500 0.51891 0.91051 0.92075 0.77511 -0.02110 0.13912 0.23836 1.17442 0.81417 0.75641 0.52721 0.93952 0.88980 0.77351 0.13636 -0.00667 0.22078 0.51043 0.26644 0.50867 0.24805 0.51052 0.24394 0.51195 0.28857 0.50435 0.25301 0.47674 0.15263 0.47888 0.15472 0.46861 0.14802 0.50786 0.22222 0.51011 0.27652 0.46592 0.13217 0.50918 0.19848 0.51173 0.23328 0.51515 0.25299 0.51501 0.25166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O O O O O O 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 -0.066766 -0.250962 -0.260831 -0.461979 -0.448307 -0.470012 -0.475828 -0.166536 -0.147627 -0.095953 -0.155926 0.002696 -0.091379 0.153508 -0.345366 0.456370 -0.290121 -0.376601 -0.229831 -0.225223 -0.225516 0.223133 0.243281 0.245542 0.199479 0.242646 0.370622 0.366393 0.383371 0.269914 0.213374 0.401908 0.292345 0.254989 0.231859 0.233333 0.00000 1.42643922e+00 2.18686637e-03 -2.27387735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6256 0.0056 -0.5780 3.6714 -97.4733 -132.9939 -130.1618 -13.5797 -1.5046 2.3494 22.7363 -12.7843 -9.9521 -13.5797 -1.5046 2.3494 94.8226 76.7466 59.4109 64.3540 -33.3335 56.5168 43.1077 13.5886 24.3844 -12.0132 -7784.6314 -2500.8667 -325.7291 -755.8249 -12.0734 -430.1901 -81.4581 -39.4237 -78.8891 -1692.0886 -1674.5323 -492.1561 -38.0843 -55.2887 -126.3759 0 -1489.6501116 2.221E-9 8.043E-6 16.9039123,-9.5047811,-7.3991312,-10.0961541,-1.1186256,1.7467512 C01 [X(C13H15Cl1O7)] 1.4264392 0.0021869 -0.2273877 @ 0.000000937 0.000003800 -0.000003055 -0.000003059 0.000026971 -0.000000282 -0.000012354 -0.000007447 -0.000003951 -0.000003112 -0.000001516 0.000000925 0.000000574 0.000001276 -0.000000672 -0.000019865 -0.000001655 0.000012897 0.000022803 0.000001474 -0.000004778 -0.000000344 -0.000004951 -0.000003606 0.000008226 -0.000005708 -0.000002460 -0.000005851 0.000000437 0.000004779 0.000038070 0.000015447 -0.000006793 0.000010738 -0.000023239 0.000008292 -0.000009714 -0.000026946 -0.000008656 -0.000017394 0.000013039 -0.000004987 0.000005900 0.000013042 0.000004705 0.000000587 -0.000005588 0.000001774 -0.000000539 -0.000003394 -0.000000815 0.000005982 0.000000322 -0.000001905 0.000000754 -0.000003643 -0.000001995 -0.000004699 0.000000304 0.000002732 -0.000001209 0.000002103 0.000002406 -0.000003002 0.000006031 0.000000713 0.000001546 0.000000912 0.000002647 -0.000007026 -0.000002394 0.000004637 0.000001642 0.000005593 -0.000005837 -0.000004192 0.000005952 -0.000001245 -0.000000503 -0.000001837 0.000003602 -0.000002244 -0.000002448 0.000006358 -0.000001853 0.000002198 -0.000005086 0.000000729 -0.000002262 -0.000001241 0.000001868 -0.000000361 -0.000003874 -0.000001505 -0.000002354 -0.000003700 -0.000000901 -0.000000021 0.000004082 -0.000001023 -0.000000067 -0.000001133 0.000000820 -0.000000527 0.000004130 -0.000000787 -0.000002541 0.000001391 303.5878999999998 AuxInfo=1/0/N:20,21,18,19,15,16,17,9,11,10,13,14,12,1,4,6,5,7,8,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,19.1/rA:36ClOOOOOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s9;s6s9;s2s3s10;s2s11;s7s8s13;s3;s15;s1s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s4;s5;s6;s15;s15;s7;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000159035 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H15ClO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.5878999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,17,9,11,10,13,14,12,1,4,6,5,7,8,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,19.1/rA:36ClOOOOOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s9;s6s9;s2s3s10;s2s11;s7s8s13;s3;s15;s1s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s4;s5;s6;s15;s15;s7;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24744.inp" -scrdir="/scratch/" chk=000159035-Freq.chk nprocshared=12 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 000159035 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 35 16 16 16 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000325 0.000060 0.071665 0.028686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.868204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1831.3482307701 248 576 248 83 83 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.5878999999998 AuxInfo=1/0/N:20,21,18,19,15,16,17,9,11,10,13,14,12,1,4,6,5,7,8,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,19.1/rA:36ClOOOOOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s9;s6s9;s2s3s10;s2s11;s7s8s13;s3;s15;s1s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s4;s5;s6;s15;s15;s7;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.487533 0.000000 4.559977 2.339841 0.000000 9.175386 4.184852 4.790435 0.000000 7.211066 3.743272 2.893141 2.852138 0.000000 9.132423 3.778371 5.581742 2.855770 4.816386 0.000000 8.361269 3.623048 5.952109 5.194260 6.463642 2.718558 0.000000 6.348978 2.768073 4.897560 6.123853 6.437164 4.400569 2.324752 0.000000 7.897206 2.866459 3.740852 1.464141 2.452622 2.373218 4.289332 4.922597 0.000000 6.843442 2.476502 2.400975 2.397179 1.460520 3.780083 5.132745 5.092455 1.536915 0.000000 7.922534 2.467230 4.208334 2.478627 3.831329 1.462218 2.812492 3.714051 1.535219 2.564754 0.000000 5.418656 1.500515 1.410738 3.762773 2.423411 4.253088 4.860697 4.237651 2.508412 1.535152 2.960638 0.000000 6.664322 1.461047 3.659908 3.819122 4.229181 2.526818 2.419634 2.490470 2.502328 2.942471 1.559142 2.463612 0.000000 6.957895 2.390937 4.722526 5.062089 5.709987 3.167138 1.420756 1.237788 3.902451 4.357106 2.596300 3.765944 1.529192 0.000000 3.102026 2.918074 1.475057 6.127586 4.183441 6.507841 6.406854 4.917179 4.933718 3.760807 5.196095 2.426684 4.254289 5.045614 0.000000 2.808777 4.350402 2.426016 7.170144 4.883420 7.900082 7.881117 6.309436 6.129044 4.776103 6.550673 3.694157 5.729143 6.513520 1.516160 0.000000 1.836982 5.397420 3.757877 8.531651 6.262454 9.055805 8.748824 6.941355 7.426851 6.134544 7.733040 4.939237 6.746032 7.340684 2.550928 1.413031 0.000000 4.116058 5.009375 2.739365 7.054052 4.568535 8.279804 8.626730 7.273231 6.250103 4.760400 6.909792 4.083394 6.379095 7.329402 2.561379 1.417511 2.417477 0.000000 2.789088 6.719007 4.895229 9.610217 7.191143 10.350847 10.119611 8.299572 8.602111 7.226872 9.003646 6.165004 8.095201 8.712773 3.861312 2.477321 1.406316 2.829888 0.000000 4.628458 6.404942 4.147588 8.308414 5.752622 9.671209 10.013511 8.581646 7.595100 6.085554 8.297871 5.490550 7.787288 8.702768 3.859285 2.461810 2.791645 1.412325 2.446601 0.000000 4.108432 7.146989 5.044908 9.504846 6.966029 10.623537 10.691576 9.037796 8.670331 7.199564 9.248984 6.390450 8.549777 9.320814 4.369787 2.853732 2.425640 2.450943 1.413932 1.413333 0.000000 7.954398 3.278654 4.099347 2.118162 2.645961 2.541469 4.531927 5.231258 1.113626 2.170715 2.150508 2.777536 2.745290 4.186837 5.114974 6.339334 7.581060 6.537659 8.775708 7.879399 8.902278 0.000000 7.076710 2.744753 2.586378 2.618208 2.132349 4.155459 5.328466 5.206105 2.174573 1.109297 2.848638 2.162999 3.368101 4.566320 4.024104 4.898065 6.263802 4.754292 7.284844 6.015885 7.171693 3.089370 0.000000 8.162515 2.728139 4.379643 2.712005 4.213574 2.135567 3.003097 3.778640 2.183150 2.855647 1.110103 3.373652 2.187658 2.819979 5.440560 6.707178 7.896807 6.989669 9.120300 8.336656 9.310445 3.081841 2.691643 0.000000 5.379347 2.129699 2.105475 4.138760 2.659051 4.402395 5.078729 4.544725 2.806278 2.200357 3.359881 1.117523 2.698789 4.036788 2.653537 3.929526 5.057726 4.435275 6.303857 5.806466 6.616699 2.611588 3.104176 4.047035 0.000000 6.705340 2.141217 4.007177 4.125125 4.339393 2.703287 2.833817 3.043253 2.744396 3.313130 2.176670 2.719858 1.116885 2.147316 4.439208 5.930986 6.891074 6.642006 8.255925 8.045861 8.763665 2.513904 4.016974 3.093095 2.474404 0.000000 9.891109 4.716853 5.629281 0.991847 3.753262 2.432683 5.017233 6.304878 2.000608 3.263483 2.597764 4.488640 4.055042 5.153368 6.901716 8.027687 9.362761 7.988281 10.486892 9.264552 10.436993 2.394078 3.519931 2.896996 4.758352 4.277974 0.000000 8.194183 4.442205 3.808529 2.390598 0.993026 4.815720 6.781657 7.033836 2.535269 1.989043 4.013352 3.272469 4.730858 6.200569 5.150605 5.817085 7.207593 5.390952 8.088484 6.497153 7.771843 2.784865 2.434395 4.329879 3.529595 4.869418 3.274046 0.000000 9.322493 4.038371 6.090783 3.779548 5.681356 0.995107 1.958988 3.990219 3.247859 4.532195 2.003961 4.803872 2.677924 2.795350 6.890565 8.330555 9.406509 8.824391 10.737361 10.225713 11.104739 3.437583 4.817533 2.428293 4.975159 2.922501 3.340626 5.743664 0.000000 2.880829 2.728909 2.115035 6.485005 4.933865 6.490910 5.947559 4.177451 5.240211 4.221292 5.179227 2.834673 4.069253 4.536940 1.105149 2.178510 2.824334 3.345641 4.179208 4.544940 4.880807 5.510412 4.350971 5.317501 3.189153 4.387139 7.192728 5.861236 6.720922 0.000000 3.124379 3.135907 2.123575 6.264654 4.293381 6.450239 6.395286 5.015272 4.975140 3.995870 5.284157 2.568681 4.227755 5.075178 1.112083 2.172296 2.929102 3.232531 4.246380 4.456366 4.866674 4.911865 4.524424 5.738652 2.302267 4.126704 6.965601 5.281948 6.843635 1.789478 0.000000 8.703298 4.348631 6.683278 6.145099 7.406388 3.646260 0.995227 2.407848 5.268548 6.048195 3.774412 5.687462 3.290988 1.988035 7.014600 8.468901 9.235584 9.290336 10.604522 10.653615 11.252682 5.523325 6.176921 3.830155 5.919276 3.689818 5.946458 7.745169 2.790572 6.431796 7.024202 0.000000 4.964690 4.630868 2.310008 6.118929 3.628209 7.593907 8.219948 7.121923 5.448151 3.924945 6.240006 3.546375 5.928178 7.010497 2.740907 2.156223 3.402006 1.093259 3.922989 2.189682 3.449200 5.796170 3.875673 6.298901 4.005544 6.233389 7.076979 4.385280 8.209589 3.594476 3.416377 8.951980 0.000000 2.899334 7.549108 5.874843 10.627846 8.236241 11.227833 10.824777 8.891190 9.571098 8.235105 9.899651 7.098852 8.898005 9.406669 4.723724 3.459498 2.172872 3.923461 1.093735 3.445697 2.189832 9.713284 8.308276 10.026056 7.184443 9.026403 11.485367 9.148114 11.564203 4.903057 5.011302 11.246480 5.016439 0.000000 5.723593 7.062096 4.755745 8.467292 5.904483 10.108604 10.664293 9.370960 7.926484 6.400933 8.749719 6.048850 8.410945 9.406260 4.733382 3.448739 3.886779 2.173461 3.439775 1.095151 2.178715 8.248723 6.258930 8.743888 6.410084 8.698472 9.446743 6.523511 10.723974 5.463885 5.338460 11.345164 2.522170 4.354913 0.000000 4.962713 8.230902 6.107026 10.471404 7.896778 11.686242 11.775546 10.102415 9.693471 8.205138 10.307707 7.457373 9.637762 10.404594 5.464917 3.948889 3.418950 3.446308 2.173651 2.184953 1.095165 9.929688 8.143492 10.345514 7.680922 9.854380 11.418102 8.658356 12.179810 5.954709 5.940338 12.329055 4.361486 2.519443 2.519611 0.000000 C13H15ClO7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.5878999999998 AuxInfo=1/0/N:20,21,18,19,15,16,17,9,11,10,13,14,12,1,4,6,5,7,8,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,19.1/rA:36ClOOOOOOO1CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s9;s6s9;s2s3s10;s2s11;s7s8s13;s3;s15;s1s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s4;s5;s6;s15;s15;s7;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4604315 0.1331963 0.1061541 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= 12880 NPrTT= 65465 LenC2= 10681 LenP2D= 33524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.10D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1489.26102698769 -1489.15982831874 0.101198668956 -1489.52294235852 -0.363114039785 -1489.31177541534 0.211166943179 -1489.60629283419 -0.294517418843 -1489.64783274715 -0.041539912963 -1489.64983376920 -0.002001022048 -1489.65009550098 -0.000261731782 -1489.65011543488 -0.000019933897 -1489.65011905775 -0.000003622868 -1489.65007160737 0.000047450374 -1489.65007190751 -0.000000300134 -1489.65007185887 0.000000048640 -1489.65007194842 -0.000000089554 -1489.65007195726 -0.000000008838 -1489.65007195758 -0.000000000319 -1489.65007195770 -0.000000000121 -1489.65007195770 -0.000000000004 -1489.65007196 18 1.483720932871e+03 -7.168358944648e+03 2.363639709049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484606132. IVT= 208006 IEndB= 208006 NGot= 2818572288 MDV= 2341685157 LenX= 2341685157 LenY= 2341623212 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408946. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.91D+02 7.70D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.13D+02 3.10D+00. 108 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 5.83D-01 7.41D-02. 108 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 4.99D-04 1.80D-03. 87 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 8.23D-08 2.12D-05. 14 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 9.29D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.04D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.133 6.877 192.545 7.206 10.392 99.139 347.561 -2.102 351.192 20.871 27.804 171.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2509.400S Fri Sep 1 20:52:25 2017 -100.70216 -18.84656 -18.80044 -18.79296 -18.78886 -18.77989 -18.77857 -18.76571 -10.06975 -10.01806 -9.99892 -9.98063 -9.97200 -9.96706 -9.96535 -9.95884 -9.92942 -9.91793 -9.91440 -9.91007 -9.90796 -9.18117 -7.00668 -6.99332 -6.99304 -1.04901 -0.99630 -0.97276 -0.96281 -0.94750 -0.93892 -0.92867 -0.80971 -0.75691 -0.73790 -0.73242 -0.70366 -0.66791 -0.65248 -0.62200 -0.58716 -0.57847 -0.55056 -0.54792 -0.53241 -0.50264 -0.49760 -0.48693 -0.46871 -0.46123 -0.45736 -0.45228 -0.43787 -0.42904 -0.41879 -0.41579 -0.40543 -0.40287 -0.39441 -0.38285 -0.37985 -0.37963 -0.37025 -0.36685 -0.33873 -0.32984 -0.32002 -0.31726 -0.31142 -0.31099 -0.29998 -0.29415 -0.28738 -0.28606 -0.26833 -0.26585 -0.25473 -0.24391 -0.24091 -0.23314 -0.22838 -0.22579 -0.21732 -0.08379 -0.04333 -0.04250 -0.01621 -0.00725 0.01149 0.03735 0.05461 0.06280 0.07631 0.08083 0.09019 0.09067 0.10316 0.10772 0.11659 0.12160 0.12421 0.13425 0.13905 0.14257 0.14571 0.14737 0.15305 0.16099 0.16915 0.17582 0.18660 0.19763 0.20382 0.21112 0.21373 0.21798 0.23077 0.23278 0.24182 0.25728 0.25969 0.27225 0.28181 0.28590 0.29199 0.29678 0.31922 0.32643 0.33696 0.33950 0.34661 0.34796 0.35501 0.35670 0.36456 0.36608 0.38184 0.38256 0.38795 0.39474 0.40059 0.40265 0.40575 0.42109 0.42304 0.42984 0.43665 0.44144 0.46400 0.46624 0.47389 0.48600 0.49620 0.50547 0.51753 0.53317 0.54188 0.54802 0.58248 0.59299 0.60566 0.61241 0.61538 0.62133 0.63952 0.64621 0.65508 0.68932 0.69786 0.70179 0.72337 0.73588 0.73983 0.74144 0.75640 0.77732 0.79520 0.80581 0.81067 0.83159 0.84731 0.85852 0.86299 0.87451 0.88467 0.90228 0.91250 0.91866 0.92158 0.94657 0.95580 0.96343 0.97008 0.97781 1.00897 1.02685 1.03644 1.04802 1.07011 1.08488 1.10567 1.12636 1.13971 1.14791 1.16307 1.17600 1.19450 1.21436 1.22514 1.25050 1.27205 1.30188 1.36390 1.38653 1.45334 1.46735 1.55493 1.64949 1.67355 1.72388 1.74642 1.76288 1.85388 5.88187 5.91455 5.93395 8.83265 22.29433 22.34296 22.45755 22.51280 22.52030 22.55947 22.56920 22.59104 22.62073 22.63862 22.66174 22.67301 22.77522 41.41249 41.46732 41.49503 41.50647 41.53758 41.54119 41.58651 217.73665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O O O O O O 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 -0.066798 -0.251002 -0.260902 -0.461942 -0.448238 -0.470007 -0.475817 -0.166531 -0.147755 -0.096342 -0.155689 0.003148 -0.091539 0.153551 -0.345296 0.456403 -0.290044 -0.376757 -0.229844 -0.225224 -0.225510 0.223154 0.243367 0.245458 0.199389 0.242660 0.370627 0.366390 0.383359 0.269892 0.213355 0.401891 0.292409 0.255000 0.231867 0.233317 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 21 Cl O O O O O O O C C C C C C C C C C C C C -0.066798 -0.251002 -0.260902 -0.091316 -0.081849 -0.086647 -0.073926 -0.166531 0.075399 0.147025 0.089769 0.202537 0.151121 0.153551 0.137951 0.456403 -0.290044 -0.084348 0.025156 0.006643 0.007807 0.00000 1.41654896e+00 1.52956581e-01 2.37806661e-01 2.21132614e+02 6.87666429e+00 1.92545190e+02 7.20631362e+00 1.03924014e+01 9.91387910e+01 -7.7309 -1.7340 -0.0022 -0.0019 -0.0013 1.4097 6.4145 20.5527 26.2082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.0385 20.5327 26.1898 37.4645 60.4249 97.1360 99.2452 120.6411 138.2425 152.9609 173.9435 190.4490 229.5338 231.3486 260.1420 273.4769 284.2439 310.9685 358.3633 362.5932 377.2424 401.4718 416.0846 425.4164 435.4171 445.3703 475.9800 497.4075 504.6726 524.3493 540.8233 567.1001 585.6882 588.8707 614.3561 633.7348 678.5106 691.9576 700.1550 759.9521 808.5568 854.4888 869.5359 903.8499 934.6672 948.2699 964.5555 982.5627 989.7633 1000.8018 1009.1775 1015.2611 1026.2189 1038.0496 1046.4569 1060.3753 1061.3706 1075.6015 1088.7858 1122.4573 1139.5452 1170.0574 1179.0312 1203.4898 1213.3040 1217.1731 1224.0572 1229.1557 1254.0545 1267.7769 1274.9952 1293.7234 1302.8067 1309.3064 1321.2538 1338.1379 1356.8897 1381.1024 1384.7385 1400.3040 1415.8234 1425.7587 1459.8435 1470.1445 1576.2420 1612.2609 1703.9005 2901.4348 2911.6143 2945.9100 2952.4020 2992.9455 3005.9743 3040.7897 3136.6752 3154.3836 3171.3611 3179.3137 3490.4156 3519.4948 3539.6992 3557.5521 7.1489 9.0214 9.3760 6.8215 5.4841 6.7338 6.0798 8.2390 7.4808 4.7241 4.9382 4.9430 3.5191 4.3425 5.1660 5.6490 6.1857 6.4043 6.1976 7.7745 4.1588 3.8088 4.0018 1.3860 3.0442 1.3027 6.3990 3.1867 3.5142 2.6045 1.5467 3.8489 3.4888 2.7386 2.0526 4.0954 5.1171 4.8797 3.5722 1.2271 4.2968 6.8177 1.2859 7.3960 6.2655 1.4111 5.9011 3.3366 1.7470 5.3014 1.7705 6.0616 4.6463 2.1803 2.9489 3.9239 2.5657 2.6637 2.7818 1.6612 3.5026 1.0630 1.3336 1.0878 1.9667 1.2845 1.2005 1.2078 1.2303 1.4562 1.5778 1.2878 1.1976 1.2088 1.2970 1.3616 1.8139 2.2783 2.3904 1.4658 1.8226 2.1103 1.4666 1.6298 6.2162 7.2012 9.8873 1.0827 1.0797 1.0656 1.0817 1.0850 1.0851 1.0946 1.0861 1.0918 1.0954 1.0982 1.0653 1.0642 1.0655 1.0656 0.0001 0.0022 0.0038 0.0056 0.0118 0.0374 0.0353 0.0707 0.0842 0.0651 0.0880 0.1056 0.1092 0.1369 0.2060 0.2489 0.2945 0.3649 0.4689 0.6022 0.3487 0.3617 0.4082 0.1478 0.3400 0.1522 0.8542 0.4645 0.5273 0.4219 0.2665 0.7293 0.7051 0.5595 0.4565 0.9691 1.3880 1.3766 1.0318 0.4175 1.6551 2.9329 0.5728 3.5599 3.2249 0.7476 3.2347 1.8979 1.0083 3.1285 1.0624 3.6812 2.8829 1.3842 1.9026 2.5995 1.7029 1.8157 1.9430 1.2331 2.6798 0.8574 1.0923 0.9283 1.7058 1.1212 1.0598 1.0751 1.1400 1.3790 1.5112 1.2700 1.1976 1.2209 1.3340 1.4365 1.9677 2.5604 2.7006 1.6934 2.1526 2.5275 1.8415 2.0754 9.0996 11.0287 16.9129 5.3699 5.3930 5.4487 5.5553 5.7264 5.7770 5.9634 6.2960 6.4008 6.4912 6.5403 7.6466 7.7666 7.8656 7.9456 1.2585 0.4049 2.6442 0.3551 0.8663 2.7416 3.2357 2.5767 0.9158 1.0021 5.9938 1.4754 5.9628 4.5420 8.9999 7.4315 1.8088 14.0913 3.9349 6.4420 4.5914 17.1681 15.9456 85.9043 12.1327 189.6957 11.3740 1.2715 1.0184 40.3521 90.4752 42.7832 36.5451 99.8141 91.9274 44.0021 8.7269 22.6010 5.7329 88.2559 3.7801 38.3145 0.8106 180.8186 5.2611 5.3811 4.3138 419.6919 145.5137 108.6776 13.9083 56.7636 51.1535 2.9333 47.2014 4.4358 46.2570 11.3008 92.4268 5.4510 174.0981 2.3236 12.5093 21.7737 3.9308 12.6128 17.0875 8.2632 10.3728 22.8199 16.5575 11.4968 40.0747 35.5871 56.5479 31.5806 7.6508 11.7479 2.6884 17.9745 31.0837 12.1291 37.3168 6.5209 12.4076 0.7004 211.8550 38.7440 26.2962 22.7229 27.2868 14.4992 68.1047 9.9780 3.7339 14.5293 5.4467 12.0452 93.4746 31.8743 20.1880 27.6410 17 8 8 8 8 8 8 8 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 0.06 -0.04 0.18 -0.04 -0.05 0.02 0.00 -0.09 0.13 0.05 0.01 0.06 0.08 -0.03 0.17 0.00 0.06 -0.07 -0.08 0.03 -0.14 -0.12 -0.05 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