Gaussian 09 GINC-KIMIK2079 CBGUSER 000284587 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.13489999999985 0 1 AuxInfo=1/0/N:20,19,12,14,18,17,9,13,11,10,16,15,8,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:32OOOO1O1O1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1;;s8;s9s10;s8s9;s3s9;s8s13;s2s4s10;s2s5s11;s1s6;s3s7;s17;s18;s9;s10;s11;s12;s12;s14;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7135.inp" -scrdir="/scratch/" chk=000284587.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284587 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 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 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 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 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 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 14 17 18 19 19 19 20 20 20 8 17 15 16 13 18 15 16 17 18 10 12 14 11 12 13 21 11 15 22 16 23 24 25 14 26 19 20 27 28 29 30 31 32 1.4125 1.4005 1.4226 1.4163 1.3695 1.4101 1.1915 1.1914 1.2028 1.199 1.5755 1.5649 1.5295 1.5656 1.563 1.5375 1.1006 1.5613 1.5122 1.1145 1.5193 1.1101 1.0994 1.0972 1.3511 1.0703 1.4822 1.4823 1.1059 1.1033 1.1016 1.1048 1.1039 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 13 1 1 1 10 10 12 11 11 11 12 12 13 8 8 8 11 11 15 9 9 9 10 10 16 8 8 8 9 9 24 3 3 9 8 8 13 2 2 4 2 2 5 1 1 6 3 3 7 17 17 17 27 27 28 18 18 18 30 30 31 1 2 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 16 18 10 12 14 12 14 14 12 13 21 13 21 21 11 15 22 15 22 22 10 16 23 16 23 23 9 24 25 24 25 25 9 14 14 13 26 26 4 10 10 5 11 11 6 19 19 7 20 20 27 28 29 28 29 29 30 31 32 31 32 32 120.0174 112.0817 122.3031 115.9703 111.5423 117.3976 101.9802 106.3699 101.5795 101.583 104.4058 115.2717 98.8432 117.1239 117.1135 101.6863 114.6549 110.1622 105.3664 114.465 110.2994 104.0134 112.421 111.6302 104.9787 113.3461 110.1773 92.52 113.4455 114.8454 114.1272 115.0533 106.7138 126.9672 123.274 109.5903 104.8921 123.7263 131.3669 118.0566 108.7372 133.1947 118.7656 108.8288 132.4024 121.0983 107.7426 131.1582 121.8913 106.631 131.4774 110.3013 112.712 111.2243 106.7389 107.2947 108.3223 112.8452 110.8328 110.9216 107.3954 107.5646 107.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 17 17 17 8 8 16 16 15 15 18 18 13 13 1 1 1 12 12 12 14 14 14 1 1 1 10 10 10 14 14 14 1 1 10 10 12 12 12 12 12 13 13 13 21 21 21 11 11 11 13 13 13 21 21 21 11 11 12 12 21 21 8 8 8 15 15 15 22 22 22 8 8 11 11 22 22 9 9 10 10 23 23 3 3 9 9 1 1 1 6 6 6 3 3 3 7 7 7 1 1 1 1 1 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 8 8 8 17 17 15 15 16 16 13 13 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 10 12 14 6 19 4 10 5 11 9 14 7 20 11 15 22 11 15 22 11 15 22 9 24 25 9 24 25 9 24 25 13 26 13 26 13 26 10 16 23 10 16 23 10 16 23 8 24 25 8 24 25 8 24 25 3 14 3 14 3 14 9 16 23 9 16 23 9 16 23 2 4 2 4 2 4 2 5 2 5 2 5 8 26 8 26 27 28 29 27 28 29 30 31 32 30 31 32 60.2247 176.3614 -67.0444 2.9098 -176.7748 -179.4957 -0.5678 -179.69 0.8821 24.6279 -160.5909 0.1491 179.9789 158.8178 45.6964 -79.4157 37.4263 -75.6952 159.1928 -68.6071 178.2714 53.1594 178.0811 60.3665 -62.7437 -57.5138 -175.2283 61.6615 52.2156 -65.499 171.3909 -156.1555 25.0974 72.0612 -106.686 -34.2603 146.9926 -35.408 77.6178 -157.9792 66.988 -179.9861 -55.5832 -163.0997 -50.0738 74.3291 56.2001 173.3356 -62.8013 -50.5922 66.5433 -169.5935 -177.3138 -60.1783 63.6848 105.5923 -69.7778 -149.9443 34.6857 -23.2154 161.4145 -1.1684 -119.4437 120.2661 118.7401 0.4648 -119.8253 -119.9064 121.8183 1.5281 110.9604 -70.3373 0.0277 178.7299 -123.9995 54.7027 -113.2401 67.4391 -0.81 179.8691 121.5586 -57.7623 -176.0082 2.6034 -0.4324 178.1792 102.4434 -16.7488 -138.6285 -77.1979 163.61 41.7303 0.8552 -119.6365 121.6284 -179.3377 60.1706 -58.5645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9309 LenP2D= 30645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.29D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00061 0.00505 0.00589 0.00855 0.00966 0.01284 0.01548 0.01695 0.01777 0.01949 0.02274 0.02585 0.03117 0.03334 0.03526 0.03802 0.04242 0.04278 0.04451 0.04699 0.04912 0.05300 0.05309 0.05479 0.05595 0.05747 0.05896 0.06766 0.07079 0.07451 0.07548 0.07732 0.08276 0.09078 0.09984 0.11583 0.12033 0.14601 0.15477 0.15800 0.16005 0.16017 0.16347 0.16579 0.17557 0.19468 0.20715 0.21576 0.22061 0.22434 0.23830 0.24358 0.24684 0.24912 0.25087 0.25156 0.25572 0.25859 0.26337 0.27161 0.28338 0.29513 0.30788 0.31192 0.32249 0.32404 0.32631 0.32973 0.33184 0.33258 0.33309 0.33488 0.33789 0.33962 0.34055 0.34346 0.34699 0.37298 0.37968 0.38962 0.40726 0.42719 0.45578 0.48655 0.53021 0.90576 1.03611 1.04926 1.09195 RFO step: Lambda=-2.83099519D-08. 1 2 3 0.00118110 0.00000197 0.00000000 0.00000195 0.00000042 0.00000042 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 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 D96 D97 D98 2.75200 2.67445 2.74353 2.73714 2.66406 2.70733 2.32898 2.32869 2.36028 2.34863 3.02909 2.93116 2.89560 3.01363 2.94515 2.90176 2.07046 2.93677 2.87918 2.07761 2.88581 2.08198 2.07733 2.08499 2.57105 2.05706 2.84545 2.84823 2.08943 2.08178 2.07790 2.08544 2.07672 2.08625 2.05261 1.91820 2.08004 2.00915 1.96155 2.06529 1.77017 1.84480 1.77652 1.75830 1.83042 1.99658 1.73057 2.05902 2.04588 1.77897 1.97387 1.91540 1.84551 2.02920 1.91869 1.81101 1.95614 1.93832 1.84056 2.00758 1.90776 1.63179 1.95515 1.98803 1.96161 1.99641 1.91756 2.18608 2.17111 1.90509 1.83501 2.18726 2.25180 2.10998 1.90870 2.26446 2.11490 1.91075 2.25744 2.13673 1.92145 2.22474 2.14048 1.90687 2.23580 1.89205 1.93728 1.92050 1.87871 1.90148 1.93256 1.92066 1.91552 1.92233 1.91966 1.86927 1.91596 1.07460 3.08952 -1.13007 0.10398 -3.01454 -3.10703 0.04387 3.11234 -0.04310 0.87109 -2.51274 0.07160 -3.07862 2.76399 0.79095 -1.35841 0.64180 -1.33124 2.80258 -1.20579 3.10436 0.95499 3.11977 1.09739 -1.09250 -1.00839 -3.03077 1.06253 0.89255 -1.12984 2.96346 -2.73607 0.53952 1.26551 -1.74209 -0.57745 2.69813 -0.62532 1.35203 -2.79171 1.16518 -3.14065 -1.00121 -2.85254 -0.87518 1.26426 0.99505 3.01195 -1.06894 -0.87545 1.14145 -2.93944 -3.10255 -1.08564 1.11665 1.71805 -1.21245 -2.75387 0.59882 -0.51793 2.83476 -0.00653 -2.06575 2.11417 2.06043 0.00121 -2.10206 -2.08857 2.13539 0.03213 1.90533 -1.22588 -0.02690 3.12508 -2.23031 0.92167 -1.93405 1.19222 0.02494 -3.13197 2.19244 -0.96447 -2.95093 0.04990 -0.01821 2.98262 1.36361 -0.69633 -2.84173 -1.75345 2.46980 0.32440 -0.98750 -3.10238 1.06946 2.14486 0.02997 -2.08137 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00005 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00002 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 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00000 0.00004 -0.00004 0.00001 0.00017 -0.00018 0.00006 0.00002 -0.00003 0.00012 -0.00013 -0.00004 0.00012 0.00002 -0.00015 0.00004 0.00033 -0.00036 0.00027 0.00027 0.00029 0.00002 -0.00009 -0.00003 -0.00002 0.00007 0.00010 0.00050 0.00040 0.00043 0.00054 -0.00003 -0.00004 -0.00005 -0.00006 -0.00007 -0.00008 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00007 -0.00001 -0.00003 -0.00002 -0.00005 -0.00007 -0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00003 0.00002 -0.00009 -0.00008 -0.00007 -0.00008 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 0.00007 0.00009 0.00008 0.00006 0.00008 0.00006 0.00005 0.00007 0.00006 -0.00009 0.00000 -0.00013 -0.00004 -0.00012 -0.00003 0.00008 0.00007 0.00007 0.00011 0.00011 0.00011 0.00009 0.00009 0.00009 -0.00003 -0.00002 -0.00006 -0.00005 -0.00002 -0.00002 -0.00013 -0.00010 -0.00013 -0.00010 -0.00015 -0.00012 0.00011 0.00012 0.00001 0.00002 0.00274 0.00255 0.00260 0.00263 0.00243 0.00248 0.00293 0.00278 0.00331 0.00304 0.00289 0.00343 2.75196 2.67447 2.74347 2.73720 2.66412 2.70717 2.32898 2.32867 2.36027 2.34869 3.02908 2.93118 2.89564 3.01358 2.94514 2.90175 2.07047 2.93678 2.87920 2.07761 2.88582 2.08198 2.07733 2.08500 2.57103 2.05706 2.84546 2.84828 2.08942 2.08175 2.07794 2.08537 2.07677 2.08627 2.05265 1.91820 2.08001 2.00920 1.96157 2.06526 1.77013 1.84477 1.77654 1.75825 1.83044 1.99660 1.73059 2.05902 2.04587 1.77898 1.97390 1.91539 1.84550 2.02918 1.91869 1.81101 1.95615 1.93832 1.84056 2.00755 1.90777 1.63181 1.95516 1.98802 1.96162 1.99639 1.91756 2.18600 2.17113 1.90513 1.83500 2.18724 2.25183 2.10998 1.90872 2.26443 2.11488 1.91073 2.25748 2.13673 1.92149 2.22470 2.14049 1.90704 2.23562 1.89212 1.93731 1.92047 1.87883 1.90134 1.93252 1.92078 1.91554 1.92218 1.91971 1.86960 1.91559 1.07487 3.08979 -1.12978 0.10400 -3.01463 -3.10706 0.04384 3.11241 -0.04300 0.87160 -2.51234 0.07204 -3.07808 2.76396 0.79091 -1.35846 0.64175 -1.33131 2.80250 -1.20584 3.10430 0.95492 3.11971 1.09732 -1.09257 -1.00840 -3.03079 1.06251 0.89249 -1.12990 2.96340 -2.73607 0.53950 1.26549 -1.74212 -0.57742 2.69815 -0.62541 1.35195 -2.79178 1.16510 -3.14072 -1.00126 -2.85260 -0.87524 1.26422 0.99512 3.01204 -1.06886 -0.87539 1.14153 -2.93938 -3.10249 -1.08557 1.11671 1.71796 -1.21244 -2.75399 0.59879 -0.51805 2.83473 -0.00645 -2.06568 2.11424 2.06055 0.00131 -2.10195 -2.08848 2.13547 0.03222 1.90530 -1.22590 -0.02695 3.12503 -2.23033 0.92165 -1.93419 1.19212 0.02482 -3.13207 2.19229 -0.96459 -2.95081 0.05003 -0.01820 2.98264 1.36635 -0.69378 -2.83913 -1.75082 2.47223 0.32689 -0.98458 -3.09960 1.07277 2.14789 0.03287 -2.07794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.006791 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.227553e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 14 17 18 19 19 19 20 20 20 8 17 15 16 13 18 15 16 17 18 10 12 14 11 12 13 21 11 15 22 16 23 24 25 14 26 19 20 27 28 29 30 31 32 1.4563 1.4153 1.4518 1.4484 1.4098 1.4327 1.2324 1.2323 1.249 1.2428 1.6029 1.5511 1.5323 1.5947 1.5585 1.5355 1.0956 1.5541 1.5236 1.0994 1.5271 1.1017 1.0993 1.1033 1.3605 1.0885 1.5057 1.5072 1.1057 1.1016 1.0996 1.1036 1.099 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 15 13 1 1 1 10 10 12 11 11 11 12 12 13 8 8 8 11 11 15 9 9 9 10 10 16 8 8 8 9 9 24 3 3 9 8 8 13 2 2 4 2 2 5 1 1 6 3 3 7 17 17 17 27 27 28 18 18 18 30 30 31 1 2 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 16 18 10 12 14 12 14 14 12 13 21 13 21 21 11 15 22 15 22 22 10 16 23 16 23 23 9 24 25 24 25 25 9 14 14 13 26 26 4 10 10 5 11 11 6 19 19 7 20 20 27 28 29 28 29 29 30 31 32 31 32 32 117.606 109.9048 119.1778 115.1157 112.3883 118.3323 101.4234 105.6995 101.7871 100.7432 104.8751 114.3958 99.1543 117.9731 117.2202 101.9273 113.0946 109.7445 105.7397 116.2645 109.9329 103.7631 112.0788 111.0574 105.4563 115.0256 109.3068 93.4948 112.0219 113.9057 112.3922 114.3857 109.8683 125.2531 124.3955 109.1537 105.1385 125.3205 129.0184 120.8928 109.3605 129.744 121.1749 109.4777 129.3416 122.4256 110.0909 127.4682 122.6405 109.2556 128.1017 108.4067 110.9982 110.0366 107.6422 108.9466 110.7274 110.0458 109.7514 110.1412 109.9886 107.1013 109.7763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 17 17 17 8 8 16 16 15 15 18 18 13 13 1 1 1 12 12 12 14 14 14 1 1 1 10 10 10 14 14 14 1 1 10 10 12 12 12 12 12 13 13 13 21 21 21 11 11 11 13 13 13 21 21 21 11 11 12 12 21 21 8 8 8 15 15 15 22 22 22 8 8 11 11 22 22 9 9 10 10 23 23 3 3 9 9 1 1 1 6 6 6 3 3 3 7 7 1 1 1 1 1 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 8 8 8 17 17 15 15 16 16 13 13 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 10 12 14 6 19 4 10 5 11 9 14 7 20 11 15 22 11 15 22 11 15 22 9 24 25 9 24 25 9 24 25 13 26 13 26 13 26 10 16 23 10 16 23 10 16 23 8 24 25 8 24 25 8 24 25 3 14 3 14 3 14 9 16 23 9 16 23 9 16 23 2 4 2 4 2 4 2 5 2 5 2 5 8 26 8 26 27 28 29 27 28 29 30 31 32 30 31 61.5698 177.0164 -64.7481 5.9577 -172.7203 -178.0198 2.5133 178.324 -2.4692 49.9099 -143.9692 4.1025 -176.3919 158.365 45.3182 -77.8314 36.7726 -76.2742 160.5762 -69.0867 177.8666 54.7169 178.7495 62.8756 -62.5956 -57.7764 -173.6503 60.8785 51.1391 -64.7348 169.794 -156.7653 30.912 72.5084 -99.8143 -33.0856 154.5917 -35.8284 77.4656 -159.9533 66.7598 -179.9462 -57.365 -163.4383 -50.1443 72.4368 57.0121 172.5721 -61.2457 -50.1597 65.4003 -168.4176 -177.7629 -62.2028 63.9793 98.437 -69.468 -157.7849 34.3101 -29.6754 162.4196 -0.374 -118.359 121.133 118.0541 0.0691 -120.4389 -119.6663 122.3487 1.8407 109.1673 -70.2377 -1.541 179.054 -127.7873 52.8077 -110.8132 68.3093 1.4292 -179.4484 125.6176 -55.2599 -169.0756 2.8593 -1.0434 170.8915 78.1289 -39.8967 -162.8189 -100.4651 141.5093 18.587 -56.5797 -177.7535 61.2754 122.8912 1.7174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.13489999999985 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4.814007 3.535094 1.232289 5.497611 5.295777 3.474730 2.589607 2.451966 1.527105 3.074837 3.869639 4.284306 2.374360 0.000000 1.415257 4.885528 5.596692 3.305367 6.613854 1.249004 7.029436 2.456396 4.713760 3.121549 4.558118 3.811543 4.427575 3.163929 3.512249 5.403492 0.000000 5.984604 6.566356 1.432655 7.584387 5.678454 6.625265 1.242841 4.715479 3.175520 5.170411 4.271892 4.320575 2.451372 3.656807 6.493673 5.407280 6.810323 0.000000 2.394635 5.775166 7.018208 3.863050 7.713858 2.472933 8.292350 3.752831 6.002600 4.429325 5.882771 4.873799 5.821538 4.568858 4.436630 6.525449 1.505746 8.171663 0.000000 7.287259 7.802383 2.397587 8.823261 6.766432 7.611390 2.475511 6.023984 4.564184 6.346349 5.431965 5.784763 3.726161 4.814026 7.726708 6.579916 7.963995 1.507218 9.362039 0.000000 4.635068 3.979105 2.906945 5.450809 3.062371 5.924985 2.523762 3.320092 1.095640 3.464586 2.277502 2.287195 2.257750 3.339805 4.297982 2.838939 5.776467 2.959506 7.018728 4.328604 0.000000 2.992515 3.215936 4.224621 2.828215 4.438009 2.548712 5.922154 2.229084 3.277097 1.099426 2.266281 3.399300 3.254095 2.681519 2.161533 3.268328 3.038385 5.497139 4.409660 6.496752 4.278789 0.000000 4.611059 3.199544 3.236208 4.415950 2.828895 4.871461 4.460225 3.256432 2.240452 2.253341 1.101738 3.400449 2.702060 3.274502 3.248402 2.158336 5.205562 4.090793 6.610960 5.005046 2.720764 2.506878 0.000000 2.817896 4.421466 3.847374 4.844726 4.815624 4.781262 3.781148 2.212015 2.223206 3.448420 3.437973 1.099277 2.642689 2.676777 4.115905 4.102147 4.168902 4.259498 5.087228 5.747434 2.694085 4.313265 4.320755 0.000000 2.845609 2.781140 4.697080 3.541376 3.526873 4.808818 4.795910 2.238360 2.250821 2.702932 2.700380 1.103327 3.375340 3.403993 2.770263 2.763321 4.171305 5.229270 5.031731 6.697668 2.735613 3.776358 3.782483 1.802816 0.000000 2.935418 5.569646 2.860345 5.177899 6.265865 2.714673 4.693137 2.336986 3.426779 3.220759 3.815638 3.416661 2.213777 1.088547 4.594211 5.247118 3.088295 4.142806 4.453445 5.073461 4.371002 3.065659 4.037292 3.573724 4.403083 0.000000 2.788186 5.386842 7.587188 3.286365 7.505992 3.049208 8.786036 4.087204 6.251291 4.478386 5.947015 5.087739 6.314356 5.159748 4.108589 6.345153 2.131009 8.726168 1.105681 9.967691 7.235370 4.530153 6.726477 5.434885 5.015275 5.206310 0.000000 2.534362 6.210007 7.178955 4.510195 8.036502 3.273175 8.205956 3.976703 6.134851 4.949888 6.275556 4.847651 5.969282 4.767437 4.988963 6.900832 2.160939 8.208871 1.101628 9.453132 7.079779 5.107151 7.087599 4.834640 4.999419 4.700331 1.781692 0.000000 3.326819 6.659123 7.581019 4.638533 8.607998 2.662744 9.032513 4.580447 6.844614 5.172475 6.665322 5.825824 6.493931 5.173902 5.262261 7.395749 2.147297 8.801001 1.099579 9.890840 7.892995 4.947889 7.284941 6.028925 6.064032 4.845968 1.794743 1.811102 0.000000 7.364592 8.373121 2.630483 9.138885 7.575368 7.477597 3.188681 6.216581 5.111044 6.661849 5.966662 6.184267 3.994980 4.843702 8.118644 7.249613 7.900882 2.151706 9.269794 1.103567 5.062826 6.688081 5.551668 6.078045 7.182696 4.866634 9.971594 9.355309 9.696706 0.000000 8.108359 8.500049 3.349955 9.665648 7.266017 8.605795 2.646275 6.853795 5.229817 7.224417 6.208747 6.422948 4.571416 5.718861 8.542543 7.223429 8.879417 2.144506 10.243122 1.098953 4.800191 7.466047 5.829928 6.286575 7.278190 6.036558 10.840556 10.261887 10.814006 1.804075 0.000000 7.576998 7.664203 2.669251 8.768103 6.526029 7.702151 3.172804 6.239988 4.727469 6.286092 5.290731 6.102960 3.991387 5.086299 7.645519 6.395129 8.173686 2.153238 9.629829 1.103996 4.511688 6.338495 4.662349 6.253751 6.958091 5.351785 10.173182 9.837859 10.134936 1.775725 1.802083 0.000000 0.5028016 0.2581238 0.1895722 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= 216 216 216 217 217 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9278 LenP2D= 30473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.35D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1027.38298164614 -1027.51435019106 -0.131368544917 -1027.65315047249 -0.138800281437 -1026.80389927555 0.849251196944 -1027.81702097076 -1.013121695210 -1027.85936030307 -0.042339332312 -1027.88080045336 -0.021440150293 -1027.88164767109 -0.000847217727 -1027.88170708647 -0.000059415378 -1027.88172066184 -0.000013575374 -1027.88173273529 -0.000012073451 -1027.88173247336 0.000000261932 -1027.88173315040 -0.000000677039 -1027.88173328129 -0.000000130892 -1027.88173331098 -0.000000029691 -1027.88173331239 -0.000000001412 -1027.88173331253 -0.000000000136 -1027.88173331254 -0.000000000013 -1027.88173331 18 1.024627735516e+03 -5.670858137502e+03 1.986244817798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71657076e+00 -1.76085527e+00 -4.19314943e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 -0.009004240 -0.007198145 0.021329875 -0.010757559 0.008470257 0.007469514 0.004883414 -0.010535412 -0.016836098 -0.064661479 -0.034290700 -0.003754320 0.032592463 0.061872886 0.020860898 0.009967987 0.001206586 -0.071117540 0.002717729 0.044760899 0.055641323 0.011525673 0.008051264 0.006227227 0.003922276 -0.000759816 0.009619686 0.006059793 -0.000323830 -0.015122630 0.000155550 0.000880873 -0.009102317 0.000474067 0.000403960 -0.006751884 -0.007257417 0.000552158 0.011108202 -0.009889310 0.005146305 0.009144244 0.048717313 0.020717093 -0.001159178 -0.017550181 -0.046296397 -0.020534598 -0.005633081 -0.000426457 0.057676568 0.002898465 -0.036683237 -0.045808117 -0.016423514 -0.015760994 0.006746113 0.022136623 -0.003069821 -0.011544777 -0.003248743 -0.002263452 -0.003901265 -0.001064628 0.002014689 0.008996510 -0.001987368 0.000660609 0.005078758 0.003120961 -0.002710813 -0.003975819 -0.005324027 0.004666192 -0.001454144 0.003202895 -0.009411584 -0.009288178 0.000684462 0.001001712 -0.002194289 0.002598047 0.002727989 -0.002942263 -0.000382380 0.000105497 -0.002921370 -0.003199514 0.002589958 0.004085709 0.000246544 0.001970923 0.002250636 0.000479179 0.001930811 0.002173524 0.071117540 0.019771300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1027.90556525787 -1027.90622427271 -0.000659014839 -1027.90622992159 -0.000005648878 -1027.90621247717 0.000017444421 -1027.90623117047 -0.000018693302 -1027.90623194899 -0.000000778527 -1027.90623198718 -0.000000038190 -1027.90623199485 -0.000000007667 -1027.90623199521 -0.000000000363 -1027.90623199526 -0.000000000050 -1027.90623199528 -0.000000000022 -1027.90623200 11 1.023435567354e+03 -5.630437753940e+03 1.966731640071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.842481 -18.840489 -18.826823 -18.799438 -18.798949 -18.794763 -18.780896 -10.063459 -10.061633 -10.061613 -10.050889 -10.015455 -9.995119 -9.965049 -9.960736 -9.958594 -9.934095 -9.932937 -9.931528 -9.917752 -1.050299 -1.042954 -1.030539 -1.007083 -0.972510 -0.965752 -0.955644 -0.857476 -0.754046 -0.726775 -0.714379 -0.691678 -0.677920 -0.633567 -0.598979 -0.582807 -0.575494 -0.540767 -0.508225 -0.503643 -0.483820 -0.463525 -0.454161 -0.449878 -0.445102 -0.441339 -0.433150 -0.425506 -0.422873 -0.416384 -0.408803 -0.400398 -0.392356 -0.391897 -0.384426 -0.377856 -0.372578 -0.368260 -0.361389 -0.358476 -0.350564 -0.345209 -0.337397 -0.330614 -0.319941 -0.303252 -0.298133 -0.279935 -0.274965 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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 -18.84248 -18.84049 -18.82682 -18.79944 -18.79895 -18.79476 -18.78090 -10.06346 -10.06163 -10.06161 -10.05089 -10.01546 -9.99512 -9.96505 -9.96074 -9.95859 -9.93409 -9.93294 -9.93153 -9.91775 -1.05030 -1.04295 -1.03054 -1.00708 -0.97251 -0.96575 -0.95564 -0.85748 -0.75405 -0.72677 -0.71438 -0.69168 -0.67792 -0.63357 -0.59898 -0.58281 -0.57549 -0.54077 -0.50823 -0.50364 -0.48382 -0.46353 -0.45416 -0.44988 -0.44510 -0.44134 -0.43315 -0.42551 -0.42287 -0.41638 -0.40880 -0.40040 -0.39236 -0.39190 -0.38443 -0.37786 -0.37258 -0.36826 -0.36139 -0.35848 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0.62947 0.83966 0.86472 0.93706 0.00945 0.09390 0.25239 1.17431 0.81400 0.72329 0.63390 0.87704 0.84849 0.90704 0.10705 0.03595 0.17233 1.17431 0.81405 0.72607 0.68578 0.88659 0.88566 0.88654 0.23081 0.23877 0.09429 1.17446 0.81391 0.76788 0.33159 0.77547 0.90605 0.83629 -0.08308 -0.02642 0.11656 1.17435 0.81401 0.74442 0.59165 0.85192 0.91420 0.84703 0.06212 0.16124 0.22850 1.17468 0.81383 0.80546 0.28625 0.91239 0.77756 0.73233 0.07017 0.09679 0.15126 1.17468 0.81382 0.80585 0.28496 0.78780 0.88988 0.74465 0.11404 0.07163 0.14898 1.17472 0.81396 0.81655 0.23680 0.81966 0.76961 0.82399 0.08656 0.10375 0.06013 1.17473 0.81398 0.81534 0.24558 0.83830 0.71757 0.85282 0.08161 0.14303 0.06303 1.17415 0.81432 0.72635 0.72789 0.88949 0.91950 0.94350 0.17290 0.19336 0.20290 1.17416 0.81433 0.72708 0.71933 0.88355 0.94530 0.92199 0.15879 0.21083 0.19340 0.51122 0.15654 0.50589 0.14223 0.51003 0.18213 0.51030 0.19945 0.51319 0.22200 0.50565 0.19845 0.49857 0.22908 0.50359 0.24588 0.50464 0.24907 0.50143 0.23938 0.50446 0.24189 0.50131 0.24353 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 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 -0.264099 -0.195997 -0.271461 -0.153511 -0.150822 -0.240217 -0.203477 0.280022 -0.302411 -0.337836 -0.293399 -0.622880 0.387284 -0.389436 0.179274 0.163702 0.294270 0.254012 -0.764356 -0.748747 0.332232 0.351873 0.307849 0.290251 0.264813 0.295898 0.272350 0.250526 0.246289 0.259191 0.253652 0.255161 0.00000 1.49592429e+00 -1.38400965e+00 -5.97239406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8023 -3.5178 -1.5180 5.3978 -109.4747 -124.0864 -117.2290 8.7567 -11.1988 -10.0535 7.4553 -7.1563 -0.2990 8.7567 -11.1988 -10.0535 85.8604 -74.4058 -9.4570 -17.7053 -35.1445 -47.0802 -13.7128 20.8657 -10.0202 8.6555 -3953.4100 -2416.5070 -502.7087 -146.2563 -209.5913 -156.8759 -169.4701 -3.4733 -110.3608 -1031.6157 -874.7194 -478.2692 -76.7469 -15.1999 -117.0710 0 -1027.906232 5.643E-9 2.008E-5 5.5428455,-5.3205539,-0.2222916,6.5103981,-8.3260522,-7.4745648 C01 [X(C13H12O7)] 1.4959243 -1.3840097 -0.5972394 @ 0.000014972 0.000002829 0.000012492 -0.000014258 -0.000022694 0.000001803 0.000061944 0.000018549 0.000020563 0.000000696 0.000003759 0.000007550 -0.000009354 -0.000021758 0.000010629 -0.000006914 0.000002980 0.000018085 0.000020520 -0.000001813 0.000034966 -0.000013931 0.000000420 -0.000011839 -0.000000660 0.000008688 -0.000015245 0.000002617 -0.000005175 0.000011552 0.000012212 -0.000007256 0.000022631 0.000005028 -0.000002434 -0.000000065 -0.000036594 -0.000002465 0.000020984 0.000002588 -0.000000534 -0.000010190 0.000006805 0.000031245 0.000016181 0.000029000 0.000030031 0.000019101 -0.000010911 -0.000005118 -0.000048481 -0.000080330 -0.000034575 -0.000091586 -0.000004915 0.000022824 -0.000001979 -0.000003788 -0.000022085 -0.000034673 0.000003323 -0.000008110 0.000006902 0.000001113 0.000008764 0.000003540 -0.000001938 0.000003889 0.000003847 0.000000493 -0.000007344 0.000000178 0.000002162 -0.000004503 0.000004674 -0.000002973 -0.000000377 -0.000007799 -0.000002457 -0.000004304 -0.000006966 -0.000000894 -0.000004969 -0.000009692 -0.000003310 -0.000000679 -0.000008023 0.000005187 -0.000000286 0.000020299 0.000020480 0.000000155 -0.000010275 0.000004084 0.000022347 0.000020836 268.13489999999985 AuxInfo=1/0/N:20,19,12,14,18,17,9,13,11,10,16,15,8,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:32OOOO1O1O1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1;;s8;s9s10;s8s9;s3s9;s8s13;s2s4s10;s2s5s11;s1s6;s3s7;s17;s18;s9;s10;s11;s12;s12;s14;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000284587 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H12O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.13489999999985 0 1 AuxInfo=1/0/N:20,19,12,14,18,17,9,13,11,10,16,15,8,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:32OOOO1O1O1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1;;s8;s9s10;s8s9;s3s9;s8s13;s2s4s10;s2s5s11;s1s6;s3s7;s17;s18;s9;s10;s11;s12;s12;s14;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8721.inp" -scrdir="/scratch/" chk=000284587-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284587 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000450 0.000082 0.021435 0.006347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.602119e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1612.3642901803 224 528 224 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 268.13489999999985 AuxInfo=1/0/N:20,19,12,14,18,17,9,13,11,10,16,15,8,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:32OOOO1O1O1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1;;s8;s9s10;s8s9;s3s9;s8s13;s2s4s10;s2s5s11;s1s6;s3s7;s17;s18;s9;s10;s11;s12;s12;s14;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.151099 0.000000 4.942179 5.815598 0.000000 3.127814 2.337525 6.528294 0.000000 5.681058 2.337606 5.358758 4.626803 0.000000 2.336369 5.130245 5.283524 3.659195 6.717356 0.000000 6.001833 6.444821 2.349022 7.621438 5.441831 7.057518 0.000000 1.456298 3.508904 3.668583 3.282172 4.582081 2.772556 4.790306 0.000000 3.642093 3.506022 2.616157 4.608709 3.241302 4.829911 3.039928 2.264858 0.000000 2.582980 2.428108 4.061845 2.498273 3.663141 3.056606 5.375848 1.602927 2.477416 0.000000 3.773737 2.430039 3.439723 3.666066 2.497306 4.472509 4.398839 2.452381 1.594746 1.554071 0.000000 2.499488 3.378682 3.703771 3.943222 3.913270 4.307902 4.008679 1.551102 1.558507 2.441342 2.428737 0.000000 3.621010 4.674235 1.409761 5.254928 4.613834 4.310234 2.797552 2.299531 1.535547 2.876872 2.481612 2.355488 0.000000 2.566464 4.695089 2.450613 4.636665 5.268721 3.042124 4.022266 1.532286 2.362183 2.499300 2.890738 2.392663 1.360540 0.000000 3.008144 1.451813 5.501965 1.232441 3.537217 3.730861 6.527915 2.608955 3.491956 1.523598 2.453792 3.090864 4.264955 3.887319 0.000000 4.540136 1.448433 4.814007 3.535094 1.232289 5.497611 5.295777 3.474730 2.589607 2.451966 1.527106 3.074837 3.869640 4.284306 2.374360 0.000000 1.415257 4.885529 5.596692 3.305367 6.613854 1.249005 7.029435 2.456395 4.713760 3.121549 4.558118 3.811543 4.427575 3.163929 3.512250 5.403492 0.000000 5.984604 6.566357 1.432655 7.584387 5.678455 6.625265 1.242841 4.715480 3.175520 5.170412 4.271892 4.320576 2.451372 3.656807 6.493673 5.407281 6.810323 0.000000 2.394635 5.775166 7.018208 3.863050 7.713858 2.472934 8.292350 3.752831 6.002600 4.429326 5.882772 4.873800 5.821538 4.568858 4.436630 6.525450 1.505746 8.171663 0.000000 7.287259 7.802383 2.397587 8.823260 6.766432 7.611389 2.475510 6.023984 4.564183 6.346349 5.431964 5.784763 3.726161 4.814026 7.726707 6.579916 7.963995 1.507217 9.362039 0.000000 4.635068 3.979105 2.906944 5.450809 3.062371 5.924985 2.523762 3.320092 1.095640 3.464586 2.277502 2.287195 2.257750 3.339805 4.297982 2.838939 5.776467 2.959507 7.018728 4.328604 0.000000 2.992516 3.215936 4.224621 2.828215 4.438009 2.548713 5.922154 2.229084 3.277098 1.099427 2.266281 3.399301 3.254096 2.681520 2.161533 3.268328 3.038385 5.497140 4.409661 6.496751 4.278789 0.000000 4.611059 3.199544 3.236207 4.415950 2.828895 4.871461 4.460225 3.256432 2.240452 2.253341 1.101738 3.400449 2.702060 3.274502 3.248402 2.158336 5.205562 4.090793 6.610960 5.005045 2.720764 2.506878 0.000000 2.817897 4.421467 3.847373 4.844726 4.815625 4.781262 3.781147 2.212015 2.223207 3.448420 3.437973 1.099278 2.642688 2.676777 4.115906 4.102147 4.168901 4.259498 5.087228 5.747433 2.694085 4.313265 4.320755 0.000000 2.845609 2.781141 4.697079 3.541377 3.526873 4.808818 4.795909 2.238360 2.250821 2.702932 2.700380 1.103326 3.375340 3.403992 2.770263 2.763322 4.171305 5.229271 5.031731 6.697668 2.735613 3.776358 3.782483 1.802816 0.000000 2.935419 5.569647 2.860345 5.177900 6.265865 2.714673 4.693136 2.336987 3.426780 3.220760 3.815638 3.416662 2.213777 1.088547 4.594212 5.247119 3.088295 4.142806 4.453446 5.073460 4.371002 3.065660 4.037292 3.573724 4.403084 0.000000 2.788185 5.386842 7.587188 3.286365 7.505993 3.049208 8.786035 4.087203 6.251291 4.478386 5.947015 5.087739 6.314355 5.159748 4.108590 6.345153 2.131009 8.726169 1.105680 9.967691 7.235370 4.530153 6.726477 5.434885 5.015275 5.206310 0.000000 2.534362 6.210008 7.178955 4.510196 8.036502 3.273175 8.205956 3.976703 6.134852 4.949889 6.275557 4.847651 5.969282 4.767437 4.988963 6.900833 2.160939 8.208871 1.101628 9.453132 7.079779 5.107152 7.087599 4.834641 4.999420 4.700332 1.781693 0.000000 3.326819 6.659123 7.581019 4.638532 8.607998 2.662744 9.032512 4.580446 6.844614 5.172475 6.665322 5.825824 6.493931 5.173902 5.262261 7.395749 2.147297 8.801002 1.099578 9.890839 7.892995 4.947889 7.284941 6.028925 6.064032 4.845969 1.794742 1.811101 0.000000 7.364591 8.373121 2.630483 9.138884 7.575367 7.477596 3.188681 6.216581 5.111044 6.661849 5.966661 6.184268 3.994980 4.843702 8.118643 7.249613 7.900881 2.151705 9.269793 1.103567 5.062826 6.688080 5.551668 6.078045 7.182695 4.866633 9.971593 9.355309 9.696706 0.000000 8.108358 8.500049 3.349954 9.665647 7.266016 8.605794 2.646274 6.853795 5.229816 7.224417 6.208746 6.422948 4.571416 5.718861 8.542542 7.223429 8.879416 2.144505 10.243122 1.098953 4.800191 7.466047 5.829928 6.286574 7.278189 6.036557 10.840556 10.261886 10.814006 1.804075 0.000000 7.576998 7.664203 2.669251 8.768103 6.526029 7.702151 3.172804 6.239988 4.727468 6.286092 5.290731 6.102960 3.991387 5.086299 7.645519 6.395129 8.173685 2.153237 9.629829 1.103996 4.511687 6.338495 4.662348 6.253751 6.958091 5.351785 10.173182 9.837859 10.134936 1.775724 1.802082 0.000000 C13H12O7 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 0 268.13489999999985 AuxInfo=1/0/N:20,19,12,14,18,17,9,13,11,10,16,15,8,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:32OOOO1O1O1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1;;s8;s9s10;s8s9;s3s9;s8s13;s2s4s10;s2s5s11;s1s6;s3s7;s17;s18;s9;s10;s11;s12;s12;s14;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5028016 0.2581238 0.1895722 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9278 LenP2D= 30473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.35D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1027.39095595528 -1027.49596079190 -0.105004836622 -1027.64143554573 -0.145474753832 -1026.62771801262 1.013717533106 -1027.83504866618 -1.207330653554 -1027.85686397078 -0.021815304603 -1027.90461335882 -0.047749388038 -1027.90597197607 -0.001358617251 -1027.90610716145 -0.000135185380 -1027.90612803389 -0.000020872439 -1027.90631348669 -0.000185452801 -1027.90630829879 0.000005187898 -1027.90631432387 -0.000006025074 -1027.90631435114 -0.000000027271 -1027.90631442518 -0.000000074039 -1027.90631443127 -0.000000006090 -1027.90631443164 -0.000000000373 -1027.90631443172 -0.000000000082 -1027.90631443171 0.000000000015 -1027.90631443 19 1.023435125003e+03 -5.630437148231e+03 1.966731418615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237436. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 2.91D+02 6.55D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 1.72D+02 3.29D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 5.14D-01 7.31D-02. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 2.53D-04 1.33D-03. 83 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 3.77D-08 1.96D-05. 14 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 5.02D-12 2.77D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 1.48D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 484 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.595 14.361 146.354 -0.898 7.619 114.250 341.034 50.714 255.459 8.284 34.830 235.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2451.800S 2018-03-29T17:49:41.000+02:00 -18.84249 -18.84050 -18.82683 -18.79943 -18.79894 -18.79476 -18.78091 -10.06346 -10.06163 -10.06161 -10.05090 -10.01546 -9.99513 -9.96504 -9.96074 -9.95861 -9.93410 -9.93295 -9.93153 -9.91776 -1.05030 -1.04296 -1.03054 -1.00708 -0.97251 -0.96575 -0.95565 -0.85748 -0.75405 -0.72678 -0.71438 -0.69168 -0.67792 -0.63356 -0.59898 -0.58281 -0.57549 -0.54077 -0.50823 -0.50365 -0.48382 -0.46353 -0.45417 -0.44988 -0.44511 -0.44134 -0.43315 -0.42550 -0.42288 -0.41639 -0.40880 -0.40040 -0.39236 -0.39189 -0.38443 -0.37786 -0.37258 -0.36826 -0.36139 -0.35848 -0.35056 -0.34521 -0.33740 -0.33061 -0.31994 -0.30325 -0.29813 -0.27994 -0.27495 -0.26070 -0.25071 -0.24521 -0.23657 -0.10022 -0.08450 -0.07447 -0.06584 -0.04708 0.03053 0.03928 0.04110 0.06961 0.08379 0.08632 0.08989 0.09368 0.10195 0.10571 0.11045 0.11825 0.12267 0.12597 0.13080 0.13481 0.13967 0.14941 0.15142 0.15732 0.16098 0.16652 0.17171 0.17867 0.18120 0.18599 0.20832 0.21361 0.22174 0.23185 0.23394 0.24054 0.24550 0.25089 0.25464 0.26390 0.26608 0.27558 0.28655 0.29550 0.30003 0.30759 0.31471 0.33209 0.34317 0.35160 0.35737 0.36367 0.36472 0.37251 0.37929 0.38686 0.39939 0.40008 0.41156 0.42638 0.44213 0.44830 0.45713 0.46635 0.47280 0.47801 0.48612 0.49037 0.50487 0.51825 0.53152 0.55599 0.57283 0.59182 0.59764 0.61411 0.62090 0.64549 0.64953 0.66575 0.68982 0.71366 0.72364 0.73368 0.73855 0.74913 0.77461 0.78585 0.80122 0.81080 0.82393 0.82929 0.84081 0.85267 0.85920 0.87805 0.89594 0.90885 0.91896 0.93610 0.93969 0.96722 0.97356 0.99589 1.03147 1.03982 1.05915 1.06452 1.07182 1.09071 1.09477 1.10302 1.12886 1.15356 1.16968 1.19339 1.22142 1.25813 1.28020 1.28248 1.33719 1.37271 1.46816 1.60881 1.63220 1.65481 1.67789 1.69402 1.73785 1.82327 22.31477 22.34119 22.36314 22.43622 22.44142 22.52523 22.57120 22.58472 22.60340 22.61185 22.62571 22.64694 22.70288 41.46942 41.48773 41.49961 41.50887 41.51083 41.52743 41.56901 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 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 -0.263982 -0.195975 -0.271364 -0.153451 -0.150847 -0.240112 -0.203453 0.279683 -0.302254 -0.337807 -0.293563 -0.622726 0.386786 -0.389273 0.179203 0.163778 0.294138 0.253989 -0.764295 -0.748714 0.332252 0.351934 0.307883 0.290240 0.264829 0.295952 0.272343 0.250525 0.246295 0.259177 0.253644 0.255164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O O C C C C C C C C C C C C C -0.263982 -0.195975 -0.271364 -0.153451 -0.150847 -0.240112 -0.203453 0.279683 0.029999 0.014127 0.014321 -0.067657 0.386786 -0.093322 0.179203 0.163778 0.294138 0.253989 0.004867 0.019272 0.00000 1.13130871e+00 -1.75291524e+00 -3.97209373e-01 2.02594680e+02 1.43606977e+01 1.46354461e+02 -8.97725241e-01 7.61942444e+00 1.14249658e+02 -1.4119 -0.0010 -0.0008 -0.0008 4.8983 10.8599 32.0225 45.7546 54.2333 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9504 45.7461 54.2312 59.0828 69.7518 75.4256 85.9215 102.0702 133.4241 138.5332 165.1981 181.3065 195.3540 263.0091 276.4758 310.0200 331.8330 347.9521 399.1907 425.3550 477.2179 500.6789 523.5196 539.8565 556.4934 567.8973 573.5795 578.5949 615.3302 633.3882 663.0100 697.8109 706.7820 760.6933 789.7061 799.4641 808.4468 825.2737 837.4653 850.2455 877.8772 919.9992 932.8332 955.8139 984.9047 992.5446 1005.2963 1038.5406 1040.8251 1044.4808 1044.7329 1061.8980 1100.2469 1120.9261 1126.7956 1142.2958 1161.2253 1181.0572 1197.4354 1214.5769 1236.6235 1251.3943 1261.6627 1273.9895 1282.8854 1309.4859 1384.1837 1387.4145 1450.8833 1451.6648 1451.8538 1452.9848 1496.9891 1625.9210 1659.7510 1681.6774 1695.9281 1762.2805 3006.5856 3010.2985 3043.3906 3067.8067 3096.8289 3098.1276 3099.5325 3129.3572 3144.6217 3146.3371 3147.8640 3229.7069 3.1540 1.9277 9.8449 3.9195 2.1897 4.1135 6.0851 1.1368 9.7895 8.3478 7.3192 7.7327 8.1261 5.0593 4.7500 4.4772 3.7854 8.0674 5.2745 4.4988 3.4735 3.6324 4.8261 3.9208 3.4076 4.8156 6.6678 5.1046 4.0137 5.8517 6.6549 5.2913 5.9625 4.0570 5.2687 5.9507 5.5428 5.7761 2.3813 5.5434 3.2179 3.7539 2.3247 2.1966 2.0533 2.0609 1.9875 3.0312 1.6804 1.9221 1.8085 2.7770 2.5612 3.9738 1.9736 1.6585 2.7582 2.2680 2.4575 1.6890 1.7444 1.8891 1.5095 2.0290 1.5860 1.7915 1.2382 1.2345 1.0523 1.0548 1.0505 1.0550 1.0989 8.0445 10.0709 10.2068 12.9172 12.8023 1.0382 1.0371 1.0635 1.0864 1.0970 1.0867 1.0946 1.1040 1.1022 1.0919 1.1012 1.0995 0.0019 0.0024 0.0171 0.0081 0.0063 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