Gaussian 09 GINC-KIMIK2032 CBGUSER 000222210 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.13549999999987 0 1 AuxInfo=1/0/N:19,18,12,17,8,9,15,16,11,14,13,10,7,6,5,4,3,2,1/E:(5,6)/CRV:1.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:39OOOO1O1O1CCCC3CCC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s4s7;s2;s11;s3s5s11;s1s6;s3;s15;s14;s16;s16;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2166.inp" -scrdir="/scratch/" chk=000222210.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222210 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 14 15 15 15 16 16 17 17 17 18 18 18 19 19 7 14 10 11 13 15 10 13 14 8 9 10 20 21 22 23 24 25 12 13 26 27 28 29 17 16 30 31 18 19 32 33 34 35 36 37 38 39 1.4572 1.3855 1.3872 1.4525 1.3725 1.461 1.2018 1.2056 1.2054 1.5138 1.5226 1.5496 1.0967 1.104 1.1002 1.101 1.0966 1.103 1.5137 1.5348 1.1189 1.0995 1.0995 1.1006 1.4876 1.509 1.1083 1.1066 1.4924 1.3346 1.1023 1.1037 1.1007 1.1025 1.1 1.0974 1.0788 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 10 13 1 1 1 8 8 9 7 7 7 20 20 21 7 7 7 23 23 24 2 2 4 2 2 2 12 12 13 11 11 11 27 27 28 3 3 5 1 1 6 3 3 3 16 16 30 15 15 18 14 14 14 32 32 33 16 16 16 35 35 36 16 16 38 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 14 11 15 8 9 10 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 4 7 7 12 13 26 13 26 26 27 28 29 28 29 29 5 11 11 6 17 17 16 30 31 30 31 31 18 19 19 32 33 34 33 34 34 35 36 37 36 37 37 38 39 39 122.3735 117.9607 118.3181 111.7799 102.6961 107.0249 114.9629 111.9609 107.739 111.5657 111.9142 110.9754 107.0316 108.0684 107.0552 111.2624 111.5931 111.3977 106.8886 107.4183 108.0587 121.656 107.5927 130.6916 105.4773 105.2581 109.9197 112.152 113.4567 110.1387 111.6971 111.0133 111.0542 106.6908 108.1249 108.0725 123.0981 107.9457 128.9418 122.6821 107.7379 129.5788 110.0039 109.5985 101.3 111.5255 113.6486 110.2732 115.9233 120.6208 123.4416 112.5635 110.2075 111.0091 107.1051 108.3653 107.3767 111.7443 110.6382 112.5993 106.9797 107.3088 107.2873 124.1779 123.261 112.561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 11 11 10 10 10 15 15 13 13 13 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 2 2 2 13 13 13 26 26 26 2 2 12 12 26 26 1 1 1 6 6 6 3 3 30 30 31 31 15 15 15 19 19 19 15 15 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 7 7 7 14 14 10 10 11 11 11 13 13 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 8 9 10 6 17 4 7 12 13 26 5 11 16 30 31 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 4 2 4 2 4 27 28 29 27 28 29 27 28 29 3 5 3 5 3 5 32 33 34 32 33 34 18 19 18 19 18 19 35 36 37 35 36 37 38 39 38 39 54.0108 177.7823 -68.9133 -4.0671 176.3 -8.3842 169.0906 148.7704 -92.4735 26.1098 -1.153 -179.8814 -95.0474 27.9162 144.4178 56.6295 -63.2696 177.2059 -59.9263 -179.8254 60.6501 176.701 56.8019 -62.7226 41.7539 -77.5389 161.5867 163.3825 44.0898 -76.7847 -71.0249 169.6823 48.8079 169.3056 -13.5294 46.4939 -136.3412 -80.8614 96.3035 48.5852 -70.3598 169.3776 -65.4666 175.5884 55.3258 168.951 50.006 -70.2566 -178.2974 3.0724 -64.111 117.2587 63.2663 -115.3639 11.8444 -107.6498 133.5169 -167.7547 72.7511 -46.0822 51.8956 -129.4372 -69.9286 108.7386 164.6672 -16.6655 41.4815 -77.6085 162.3435 -137.144 103.7659 -16.2821 2.3253 -177.8071 -179.1112 0.7564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10218 LenP2D= 32202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.20D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00130 0.00219 0.00331 0.00432 0.00550 0.00606 0.00697 0.00866 0.01139 0.01363 0.01507 0.02088 0.02502 0.02923 0.02992 0.03731 0.04244 0.04292 0.04510 0.05027 0.05316 0.05714 0.05753 0.05776 0.05791 0.05803 0.05901 0.05957 0.06104 0.06687 0.07025 0.07175 0.07306 0.07374 0.07578 0.07982 0.09103 0.11704 0.14017 0.14033 0.15598 0.15755 0.15911 0.15995 0.15999 0.16000 0.16003 0.16004 0.16008 0.16011 0.16033 0.16046 0.16049 0.16083 0.16172 0.16581 0.16782 0.17006 0.18462 0.19189 0.22129 0.22830 0.23526 0.24557 0.24898 0.25009 0.25043 0.25146 0.25539 0.26299 0.27480 0.28137 0.29192 0.29650 0.30604 0.31118 0.31257 0.31693 0.32103 0.32842 0.33002 0.33135 0.33245 0.33348 0.33396 0.33412 0.33419 0.33558 0.33590 0.33604 0.33643 0.33688 0.33722 0.33753 0.33839 0.33989 0.34060 0.34220 0.36026 0.36063 0.36341 0.37146 0.38919 0.46511 0.48952 0.51655 0.58575 0.88553 1.00660 1.03387 RFO step: Lambda=-1.36147137D-08. 1 2 0.00084567 0.00000035 0.00000030 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.84661 2.64663 2.64150 2.79888 2.62788 2.84781 2.35756 2.35950 2.36665 2.90371 2.91535 2.91953 2.08651 2.07961 2.08256 2.08271 2.08443 2.08497 2.89776 2.90920 2.08739 2.08524 2.08326 2.08382 2.85514 2.86156 2.09060 2.08021 2.86472 2.56810 2.08152 2.08887 2.07876 2.09104 2.09221 2.08365 2.07223 2.07064 2.05249 2.01368 2.04832 1.91540 1.81270 1.88730 1.96624 2.00059 1.87067 1.90047 1.94138 1.91805 1.91007 1.89954 1.89389 1.92245 1.91257 1.91895 1.90475 1.89652 1.90841 2.15495 1.93352 2.19005 1.86282 1.89799 1.90577 1.96143 1.94861 1.88618 1.93443 1.91058 1.91559 1.89451 1.90640 1.90192 2.18225 1.89536 2.20535 2.15192 1.92661 2.20437 1.92879 1.87176 1.82384 1.94673 1.95623 1.93087 2.03115 2.09700 2.15457 1.93759 1.90085 1.91609 1.87995 1.93155 1.89678 1.93797 1.93279 1.94632 1.86171 1.89849 1.88366 2.12581 2.12099 2.03636 1.26149 -2.91558 -0.93221 -0.03401 3.08354 -0.05555 2.98738 2.88745 -1.27585 0.77855 0.01285 3.13312 -1.86173 0.26362 2.31390 0.93877 -1.16757 3.01791 -1.07168 3.10517 1.00746 3.06615 0.95981 -1.13790 0.96101 -1.13466 3.05053 3.03252 0.93685 -1.16115 -1.03426 -3.12993 1.05526 2.60249 -0.64018 0.45988 -2.78280 -1.73615 1.30437 1.04258 -1.04663 -3.13335 -1.03655 -3.12577 1.07070 3.12390 1.03468 -1.05204 2.98569 -0.17758 -1.23905 1.88086 0.91890 -2.24437 0.65873 -1.40833 2.80001 -2.50779 1.70834 -0.36651 1.04557 -2.12784 -1.03494 2.07483 3.07225 -0.10116 0.91028 -1.15462 3.03063 -2.19834 2.01994 -0.07799 0.05213 -3.08193 -3.12362 0.02550 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00002 -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 0.00001 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 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 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 -0.00001 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 0.00000 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00000 0.00006 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00004 0.00003 -0.00003 0.00000 -0.00001 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0.00010 0.00015 0.00018 0.00015 -0.00002 -0.00020 -0.00005 -0.00023 -0.00003 -0.00021 -0.00019 -0.00021 -0.00020 -0.00016 -0.00018 -0.00017 -0.00027 -0.00029 -0.00028 -0.00012 -0.00017 -0.00017 -0.00022 -0.00010 -0.00015 0.00079 0.00090 0.00096 0.00064 0.00075 0.00081 -0.00004 -0.00012 -0.00001 -0.00009 0.00001 -0.00006 0.00031 0.00031 0.00033 0.00039 0.00039 0.00041 0.00003 0.00010 -0.00005 0.00001 -0.00004 -0.00004 0.00002 0.00003 -0.00002 -0.00008 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00008 -0.00002 0.00003 0.00002 -0.00007 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00007 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 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0.00020 0.00016 0.00016 0.00019 0.00015 0.00021 0.00023 0.00019 0.00039 0.00020 0.00040 0.00021 0.00038 0.00019 -0.00047 -0.00049 -0.00049 -0.00049 -0.00051 -0.00051 -0.00058 -0.00061 -0.00061 -0.00033 -0.00039 -0.00039 -0.00045 -0.00035 -0.00041 0.00158 0.00171 0.00169 0.00142 0.00154 0.00152 -0.00004 -0.00011 -0.00009 -0.00015 0.00000 -0.00007 0.00092 0.00093 0.00091 0.00099 0.00100 0.00098 0.00003 -0.00001 -0.00004 -0.00008 2.84660 2.64654 2.64152 2.79897 2.62788 2.84770 2.35758 2.35951 2.36668 2.90374 2.91541 2.91945 2.08651 2.07961 2.08255 2.08272 2.08443 2.08497 2.89775 2.90916 2.08737 2.08524 2.08326 2.08383 2.85518 2.86158 2.09062 2.08021 2.86473 2.56813 2.08152 2.08890 2.07874 2.09104 2.09221 2.08366 2.07224 2.07064 2.05241 2.01361 2.04827 1.91540 1.81270 1.88725 1.96622 2.00062 1.87070 1.90042 1.94134 1.91799 1.91013 1.89959 1.89394 1.92244 1.91252 1.91895 1.90476 1.89651 1.90846 2.15494 1.93350 2.19007 1.86274 1.89805 1.90572 1.96143 1.94860 1.88626 1.93435 1.91062 1.91559 1.89455 1.90643 1.90190 2.18224 1.89537 2.20536 2.15194 1.92664 2.20432 1.92886 1.87177 1.82385 1.94670 1.95620 1.93084 2.03118 2.09697 2.15456 1.93762 1.90082 1.91606 1.87985 1.93164 1.89683 1.93797 1.93282 1.94630 1.86168 1.89850 1.88368 2.12578 2.12096 2.03641 1.26135 -2.91575 -0.93236 -0.03392 3.08347 -0.05557 2.98717 2.88775 -1.27557 0.77894 0.01294 3.13315 -1.86136 0.26401 2.31426 0.93922 -1.16714 3.01835 -1.07122 3.10561 1.00791 3.06657 0.96021 -1.13749 0.96118 -1.13446 3.05069 3.03268 0.93704 -1.16100 -1.03405 -3.12969 1.05546 2.60289 -0.63998 0.46027 -2.78259 -1.73576 1.30456 1.04211 -1.04713 -3.13384 -1.03704 -3.12628 1.07019 3.12331 1.03407 -1.05264 2.98536 -0.17797 -1.23945 1.88040 0.91856 -2.24478 0.66031 -1.40662 2.80171 -2.50638 1.70988 -0.36498 1.04553 -2.12795 -1.03503 2.07468 3.07224 -0.10123 0.91120 -1.15369 3.03154 -2.19735 2.02094 -0.07701 0.05216 -3.08194 -3.12367 0.02542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.004058 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.924420e-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 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 14 15 15 15 16 16 17 17 17 18 18 18 19 19 7 14 10 11 13 15 10 13 14 8 9 10 20 21 22 23 24 25 12 13 26 27 28 29 17 16 30 31 18 19 32 33 34 35 36 37 38 39 1.5064 1.4005 1.3978 1.4811 1.3906 1.507 1.2476 1.2486 1.2524 1.5366 1.5427 1.5449 1.1041 1.1005 1.102 1.1021 1.103 1.1033 1.5334 1.5395 1.1046 1.1035 1.1024 1.1027 1.5109 1.5143 1.1063 1.1008 1.5159 1.359 1.1015 1.1054 1.1 1.1065 1.1071 1.1026 1.0966 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 10 13 1 1 1 8 8 9 7 7 7 20 20 21 7 7 7 23 23 24 2 2 4 2 2 2 12 12 13 11 11 11 27 27 28 3 3 5 1 1 6 3 3 3 16 16 30 15 15 18 14 14 14 32 32 33 16 16 16 35 35 36 16 16 38 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 14 11 15 8 9 10 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 4 7 7 12 13 26 13 26 26 27 28 29 28 29 29 5 11 11 6 17 17 16 30 31 30 31 31 18 19 19 32 33 34 33 34 34 35 36 37 36 37 37 38 39 39 117.5991 115.3751 117.3602 109.7445 103.8599 108.1341 112.6573 114.6252 107.1816 108.8889 111.2329 109.8963 109.4392 108.8358 108.512 110.1482 109.5821 109.9476 109.1344 108.6627 109.3437 123.4694 110.7825 125.4808 106.7315 108.7467 109.1924 112.3818 111.6472 108.0701 110.8345 109.4682 109.7555 108.5475 109.2288 108.9718 125.0337 108.5963 126.3575 123.2958 110.3868 126.3014 110.5113 107.244 104.4985 111.5394 112.0838 110.6304 116.3762 120.1491 123.4478 111.0156 108.9107 109.784 107.7131 110.6697 108.6774 111.0374 110.7406 111.5161 106.6679 108.7754 107.926 121.7999 121.5237 116.675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 7 7 11 11 10 10 10 15 15 13 13 13 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 2 2 2 13 13 13 26 26 26 2 2 12 12 26 26 1 1 1 6 6 6 3 3 30 30 31 31 15 15 15 19 19 19 15 15 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 14 14 10 10 11 11 11 13 13 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 8 9 10 6 17 4 7 12 13 26 5 11 16 30 31 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 4 2 4 2 4 27 28 29 27 28 29 27 28 29 3 5 3 5 3 5 32 33 34 32 33 34 18 19 18 19 18 19 35 36 37 35 36 37 38 39 38 72.2783 -167.0503 -53.4115 -1.9489 176.674 -3.1829 171.1641 165.4385 -73.101 44.6075 0.7362 179.5144 -106.669 15.1045 132.5769 53.7876 -66.8966 172.9135 -61.4026 177.9131 57.7232 175.6774 54.9932 -65.1968 55.0619 -65.0112 174.7825 173.7506 53.6775 -66.5288 -59.2585 -179.3316 60.4621 149.1119 -36.6795 26.3489 -159.4425 -99.4738 74.7348 59.7355 -59.9677 -179.5278 -59.3901 -179.0933 61.3465 178.986 59.2829 -60.2773 171.0675 -10.1748 -70.9926 107.7651 52.6493 -128.593 37.7425 -80.6911 160.429 -143.6859 97.8806 -20.9993 59.9068 -121.916 -59.298 118.8792 176.0267 -5.7961 52.1554 -66.155 173.6423 -125.9555 115.7341 -4.4685 2.9868 -176.5816 -178.9705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,12,17,8,9,15,16,11,14,13,10,7,6,5,4,3,2,1/E:(5,6)/CRV:1.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:39OOOO1O1O1CCCC3CCC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s4s7;s2;s11;s3s5s11;s1s6;s3;s15;s14;s16;s16;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.612359 0.000000 6.686010 3.578002 0.000000 2.814121 2.262421 4.381063 0.000000 5.209919 2.715428 2.268155 3.687546 0.000000 2.275088 4.059291 7.311958 3.301079 6.410812 0.000000 1.457159 2.371714 5.625844 2.504783 4.085320 2.825968 0.000000 2.460061 2.754955 6.281560 3.613645 4.890178 2.877338 1.513817 0.000000 2.327445 3.026731 5.620822 3.323753 3.633678 4.259496 1.522637 2.560395 0.000000 2.418013 1.387209 4.379783 1.201794 3.306668 3.116249 1.549595 2.539178 2.481418 0.000000 4.844495 1.452546 2.353199 2.716644 2.476947 5.115101 3.739538 4.185369 4.243400 2.433876 0.000000 5.897899 2.361092 2.909485 4.036366 3.499712 5.809276 4.690647 4.675788 5.290299 3.601528 1.513724 0.000000 5.433136 2.374646 1.372508 3.417772 1.205627 6.220362 4.306552 4.986293 4.270211 3.183524 1.534813 2.529639 0.000000 1.385487 4.246020 7.390656 3.182163 6.226172 1.205366 2.490953 3.005589 3.669977 3.058415 5.371563 6.298407 6.233155 0.000000 7.668919 4.804860 1.461040 5.496972 2.738000 8.555637 6.636021 7.389403 6.341509 5.517344 3.739815 4.270717 2.433290 8.504419 0.000000 8.598039 5.495593 2.433165 6.629168 3.461525 9.470147 7.414096 7.950349 7.045515 6.438562 4.499315 4.607583 3.268060 9.484719 1.509044 0.000000 2.321274 5.589936 8.497094 4.170590 7.287823 2.439405 3.723028 4.373800 4.581034 4.296511 6.639582 7.675846 7.378337 1.487583 9.519082 10.598378 0.000000 8.161453 5.024032 2.914539 6.566676 3.178285 9.075261 6.853042 7.184765 6.422253 6.110050 4.314047 4.240757 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6.512419 4.636504 4.794838 7.999865 4.128493 5.944947 5.753719 4.700364 4.044391 6.051311 6.330781 4.872676 3.111213 0.000000 5.928396 2.651888 3.989496 4.472374 4.403085 4.824897 4.885154 4.660618 5.886067 3.881331 2.166456 1.102415 3.500123 5.789477 5.430613 5.834554 7.214954 5.522201 6.854210 5.720505 4.230030 4.302814 6.398148 6.723848 5.570632 2.524398 1.790763 0.000000 6.925959 3.387274 2.736354 4.844145 3.882230 6.089580 5.809163 5.904450 6.504157 4.558192 2.170359 1.102711 2.810416 6.930421 4.042198 4.227470 8.317500 4.058987 5.135286 6.990590 5.698049 5.441468 6.827820 7.465797 6.014140 2.535242 1.798631 1.794912 0.000000 7.218207 4.850197 2.117401 4.761296 2.328596 7.675653 6.217172 7.142176 5.880346 5.092389 4.005906 4.812784 2.498591 7.819481 1.106300 2.178767 8.924878 2.864393 3.222348 8.019971 7.583751 6.757591 5.576515 6.884374 5.257528 4.335533 4.911340 5.850303 4.679110 0.000000 8.003094 5.553773 2.076881 5.233349 3.662379 8.028320 7.162982 8.115008 7.119125 5.803526 4.375811 5.069752 3.210428 8.327456 1.100801 2.181325 9.353397 3.523836 2.617629 9.082561 8.353306 7.839426 6.757542 8.188231 6.651859 4.317363 5.474000 6.011910 4.615766 1.814891 0.000000 2.525079 5.985324 8.822781 4.869302 7.723751 3.279762 4.009621 4.583047 4.718082 4.813351 7.100808 8.192769 7.788949 2.165565 9.817255 11.109016 1.101491 11.183349 12.266349 4.371078 4.573544 5.662835 4.675958 4.620136 5.786014 6.872834 8.579972 7.941219 9.071125 9.451617 10.039373 0.000000 2.815734 5.673342 7.936402 4.036078 7.203266 3.035910 4.184122 5.129768 4.956314 4.413612 6.485228 7.709526 7.108144 2.141764 8.892882 10.273311 1.105384 10.571045 11.322029 5.280142 5.045104 6.131843 4.640961 5.221705 5.952641 6.026525 8.278726 7.530308 8.435857 8.616352 8.946275 1.782147 0.000000 3.313273 5.991668 8.712734 4.933787 8.059148 2.651088 4.609399 5.047084 5.710831 4.981872 6.906585 7.869847 7.838650 2.148934 9.858321 11.137168 1.100035 11.305670 12.215617 5.104357 4.650762 6.115481 5.715917 5.859811 6.672353 6.468487 8.434422 7.447456 8.656204 9.690466 9.988274 1.810734 1.791856 0.000000 8.347643 5.394899 3.348214 6.325517 3.111327 8.779940 7.024802 7.466515 6.645743 6.145307 4.668226 4.742267 3.425559 9.053064 2.806199 2.174125 10.367656 1.106528 3.288608 8.303827 7.941128 6.727225 6.733907 7.497304 5.703401 5.438131 4.297541 5.826448 4.594726 2.649145 3.840577 10.810739 10.301981 11.105991 0.000000 8.262960 4.855216 2.794780 6.130221 3.376120 8.224952 6.928703 7.185172 6.939394 5.878587 3.868036 3.477016 3.072975 8.733452 2.904676 2.170857 10.122315 1.107147 3.230692 8.140177 7.425012 6.445979 7.159053 7.854265 6.082652 4.602996 3.106422 4.516574 3.097984 3.310487 3.875184 10.689406 10.134852 10.716686 1.775654 0.000000 9.806111 6.549134 4.074555 7.631050 4.632878 9.931058 8.473847 8.790664 8.274727 7.471805 5.581306 5.255362 4.568252 10.366505 3.518930 2.177146 11.718102 1.102621 2.672898 9.689631 9.118662 8.010564 8.405221 9.148403 7.348573 6.251992 4.850464 6.280062 4.778700 3.839132 4.348086 12.249841 11.663097 12.365217 1.795987 1.786904 0.000000 10.264251 7.458421 3.814448 7.518845 5.502150 10.169821 9.305154 10.088650 9.236305 7.957300 6.156279 6.365140 5.067456 10.577240 2.724265 2.149392 11.662915 3.537221 1.096579 11.080341 10.294859 9.656076 8.965185 10.278941 8.621417 6.202838 6.618561 7.322075 5.618349 3.496993 2.380702 12.367388 11.289094 12.253258 4.215626 4.163329 3.767472 0.000000 10.945789 7.824925 4.466771 8.378060 5.834288 10.893952 9.797932 10.361411 9.673666 8.561811 6.584128 6.450002 5.519324 11.352894 3.503989 2.145834 12.574527 2.787288 1.095734 11.333033 10.600994 9.749120 9.575872 10.655166 8.894053 6.893317 6.429769 7.438448 5.691226 4.155688 3.712797 13.224815 12.334038 13.178169 3.600556 3.516257 2.467497 1.865998 0.000000 0.9019338 0.1518364 0.1508769 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10203 LenP2D= 32046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.24D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -956.996430765144 -956.930960331551 0.065470433593 -957.321782680321 -0.390822348770 -957.427769950482 -0.105987270161 -957.516061240710 -0.088291290228 -957.520484100141 -0.004422859431 -957.520637786070 -0.000153685930 -957.520777503171 -0.000139717101 -957.520786313663 -0.000008810492 -957.520917779603 -0.000131465940 -957.520917582300 0.000000197303 -957.520918158083 -0.000000575782 -957.520918245286 -0.000000087204 -957.520918270587 -0.000000025301 -957.520918271731 -0.000000001144 -957.520918271821 -0.000000000090 -957.520918271803 0.000000000018 -957.520918272 17 9.542612335931e+02 -5.297287667307e+03 1.857308039224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.69008457e-01 4.14364664e-01 -2.72641465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 1 1 1 1 1 0.008280930 -0.005750698 -0.021119278 0.005041375 0.016871746 0.000746714 0.001320781 -0.002984087 0.019465104 0.011718785 -0.069055518 0.002763850 0.020501894 0.020094907 -0.060813676 -0.003208456 0.010164471 0.069939434 -0.004764630 -0.010984957 0.004526249 -0.001334927 0.016123732 0.014456141 -0.013279706 0.004943405 -0.012185451 -0.003819897 0.059293012 -0.005475090 0.001662303 -0.003055489 -0.003260830 -0.009029467 0.003321699 0.013871978 -0.008805639 -0.021984637 0.052759090 0.002001533 -0.009482074 -0.053182636 -0.008566777 -0.012936221 -0.003098905 0.011505992 -0.005272865 -0.003973754 0.017496642 -0.011719070 -0.006029966 0.004689230 0.012171142 -0.004557612 -0.020813881 -0.003162213 0.001996435 0.003173544 0.000996024 -0.005929791 -0.001810813 -0.000896936 -0.002935109 -0.001874049 -0.000033637 -0.002855988 0.000378964 -0.003030253 0.002387201 0.004529814 0.004022263 0.000752971 -0.000050251 0.000767750 0.001595806 -0.004639661 0.006923446 -0.003199506 -0.000022421 0.001521941 -0.004175136 0.002660009 -0.001747611 0.001206316 -0.000955392 -0.001741016 0.000253036 0.000510148 0.001048602 0.001073361 -0.005113801 0.003342483 -0.006488223 -0.002805424 0.002038433 0.002104234 -0.000720525 -0.000475024 0.002355122 0.000967179 0.000175637 0.003134574 0.001053481 -0.000547254 -0.000654243 0.002973340 0.001916350 0.003877197 -0.004433046 0.001275241 0.000630172 0.000159732 -0.014076354 0.001666610 -0.004576915 0.011923629 -0.001626398 0.069939434 0.015777869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.545424971508 -957.545434320465 -0.000009348957 -957.545434096228 0.000000224237 -957.545434362514 -0.000000266286 -957.545434373318 -0.000000010804 -957.545434375675 -0.000000002357 -957.545434375899 -0.000000000224 -957.545434375898 0.000000000001 -957.545434376 8 9.531106125127e+02 -5.269838007527e+03 1.844472469763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13244 0.85921 0.95189 0.91686 1.10762 1.14214 1.15588 0.33845 0.34059 0.32904 1.13241 0.85922 0.95062 0.91386 1.03099 1.19358 1.19098 0.23795 0.37402 0.37453 1.13242 0.85925 0.95046 0.90856 1.03933 1.19294 1.17753 0.23193 0.39307 0.38250 1.13253 0.85912 0.97619 0.85975 1.22334 1.05240 1.10223 0.40582 0.22026 0.39439 1.13254 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0.247944 0.238203 0.246106 0.257611 0.242486 0.237545 0.234771 0.230522 0.225905 0.226805 0.00000 -5.81343797e-01 4.91552600e-01 -6.38659536e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4776 1.2494 -0.1623 1.9418 -91.3024 -109.4609 -116.4530 0.7192 -5.2435 2.1962 14.4364 -3.7222 -10.7142 0.7192 -5.2435 2.1962 3.7819 27.2471 -21.2476 -1.2157 -12.0967 -25.2309 -9.2838 18.3254 -10.5749 -7.4638 -7213.7709 -874.9847 -843.8696 -111.8259 -86.2289 51.6185 12.7355 -114.5119 20.3725 -1340.9366 -1620.5885 -295.4668 17.5387 -19.8411 24.7736 0 -957.5454344 9.002E-9 1.026E-5 10.7331009,-2.7673344,-7.9657665,0.5346952,-3.8983798,1.6327941 C01 [X(C13H20O6)] -0.5813438 0.4915526 -0.063866 @ -0.000015594 0.000001988 0.000007082 0.000001867 0.000031432 0.000016271 -0.000010545 0.000001259 -0.000018927 -0.000004055 0.000007071 -0.000001633 -0.000001253 0.000009803 -0.000014075 -0.000004876 -0.000005450 0.000003584 0.000010980 -0.000026743 0.000022747 0.000000494 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-0.000001359 -0.000001713 0.000003078 -0.000000908 0.000005407 0.000000999 -0.000000840 -0.000001914 0.000000071 0.000007323 0.000002655 -0.000003283 -0.000001950 -0.000000412 0.000004641 0.000001534 252.13549999999987 AuxInfo=1/0/N:19,18,12,17,8,9,15,16,11,14,13,10,7,6,5,4,3,2,1/E:(5,6)/CRV:1.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:39OOOO1O1O1CCCC3CCC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s4s7;s2;s11;s3s5s11;s1s6;s3;s15;s14;s16;s16;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000222210 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.13549999999987 0 1 AuxInfo=1/0/N:19,18,12,17,8,9,15,16,11,14,13,10,7,6,5,4,3,2,1/E:(5,6)/CRV:1.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:39OOOO1O1O1CCCC3CCC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s4s7;s2;s11;s3s5s11;s1s6;s3;s15;s14;s16;s16;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21106.inp" -scrdir="/scratch/" chk=000222210-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222210 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000044 0.082959 0.027702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.382822e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.7094765061 230 536 230 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,12,17,8,9,15,16,11,14,13,10,7,6,5,4,3,2,1/E:(5,6)/CRV:1.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:39OOOO1O1O1CCCC3CCC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s4s7;s2;s11;s3s5s11;s1s6;s3;s15;s14;s16;s16;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.642412 0.000000 6.625115 3.661001 0.000000 2.871388 2.331055 3.975011 0.000000 5.302427 2.792084 2.342280 3.291141 0.000000 2.335747 3.478484 6.459696 3.089759 5.880196 0.000000 1.506360 2.423489 5.612001 2.486115 4.093257 2.801064 0.000000 2.488791 2.752484 6.337942 3.755638 4.866351 3.107829 1.536577 0.000000 2.400530 3.278358 5.814749 3.136957 3.843295 4.267353 1.542739 2.562706 0.000000 2.470759 1.397824 4.219697 1.247570 3.144791 2.777935 1.544947 2.593506 2.484964 0.000000 4.871236 1.481104 2.381012 2.737569 2.491590 4.408465 3.789103 4.227947 4.475078 2.433522 0.000000 5.998046 2.419246 3.019761 4.206442 3.477302 5.250891 4.828512 4.821443 5.583939 3.701377 1.533427 0.000000 5.458528 2.455459 1.390613 3.077650 1.248593 5.525527 4.324751 5.022082 4.497570 3.046309 1.539483 2.553270 0.000000 1.400536 3.962361 6.910615 3.117135 6.015361 1.252379 2.487047 3.113068 3.712404 2.910758 5.028030 6.061148 5.890790 0.000000 7.616674 4.923924 1.506997 4.980707 2.817790 7.742885 6.616620 7.453675 6.514015 5.332923 3.801603 4.404393 2.476106 8.048788 0.000000 8.812763 5.794947 2.482591 6.286266 3.710240 8.876034 7.675433 8.312694 7.550551 6.453812 4.627916 4.774170 3.421463 9.267077 1.514274 0.000000 2.391340 5.429143 8.128953 4.214244 7.279776 2.468131 3.801561 4.461395 4.748581 4.279579 6.410875 7.500691 7.188406 1.510874 9.188681 10.492134 0.000000 8.756647 5.556818 3.047936 6.538445 3.565026 8.908612 7.456887 7.862701 7.279038 6.416537 4.585354 4.449446 3.486384 9.313397 2.575030 1.515945 10.645677 0.000000 10.039511 7.045024 3.542858 7.407102 5.029119 10.001895 8.958744 9.623668 8.854548 7.679668 5.788368 5.849422 4.669424 10.426326 2.491384 1.358981 11.604165 2.532968 0.000000 2.669349 3.835883 7.365339 4.596956 5.739530 3.670519 2.163022 1.104132 2.808226 3.525633 5.315897 5.901545 6.024122 3.406860 8.413868 9.276672 4.508802 8.780510 10.603719 0.000000 2.809669 2.838686 6.491931 3.927208 5.375452 2.530022 2.190192 1.100483 3.520776 2.832376 4.202030 4.630697 5.280852 2.908144 7.749767 8.598260 4.285973 8.200222 9.863391 1.799706 0.000000 3.443668 2.579538 5.997416 4.129414 4.434364 3.996124 2.174430 1.102044 2.793682 2.890529 3.972885 4.350136 4.659646 4.132125 7.064962 7.760618 5.525040 7.146207 9.091322 1.794245 1.787648 0.000000 2.586369 3.747637 5.725462 2.902004 3.849702 4.538834 2.183127 3.509953 1.102121 2.710400 4.718391 6.013534 4.533217 3.852709 6.279278 7.448836 4.678660 7.373407 8.692299 3.776346 4.351512 3.824494 0.000000 2.665065 4.201703 6.893242 4.141302 4.851743 4.750090 2.176555 2.759839 1.103033 3.455062 5.490089 6.498213 5.559431 4.041101 7.562012 8.551590 4.895945 8.192644 9.866905 2.552794 3.788665 3.059707 1.796751 0.000000 3.381411 3.078909 5.310222 3.464464 3.143399 4.941309 2.181457 2.867108 1.103320 2.718081 4.145741 5.124882 3.964094 4.593985 5.922048 6.811472 5.752278 6.396864 8.142845 3.257108 3.850682 2.655715 1.791707 1.800061 0.000000 4.890707 2.118837 2.562962 2.492380 3.210553 4.101849 4.100884 4.701049 4.940921 2.603246 1.104599 2.195724 2.155244 4.797601 4.012315 5.002577 6.059228 5.251468 6.020035 5.778870 4.525202 4.674263 5.025618 5.974741 4.816923 0.000000 6.260508 2.670994 3.454865 4.744277 3.409668 5.799685 4.931305 4.741663 5.499737 4.046116 2.184641 1.103459 2.811676 6.512419 4.636504 4.794838 7.999865 4.128493 5.944947 5.753719 4.700363 4.044391 6.051311 6.330781 4.872676 3.111213 0.000000 5.928397 2.651888 3.989496 4.472375 4.403086 4.824898 4.885154 4.660619 5.886067 3.881332 2.166456 1.102415 3.500123 5.789478 5.430614 5.834554 7.214954 5.522200 6.854210 5.720506 4.230031 4.302814 6.398148 6.723849 5.570631 2.524398 1.790763 0.000000 6.925959 3.387275 2.736354 4.844146 3.882230 6.089580 5.809164 5.904451 6.504157 4.558192 2.170360 1.102711 2.810417 6.930421 4.042199 4.227469 8.317500 4.058987 5.135286 6.990591 5.698050 5.441468 6.827820 7.465798 6.014140 2.535242 1.798631 1.794912 0.000000 7.218207 4.850197 2.117402 4.761296 2.328596 7.675653 6.217173 7.142177 5.880346 5.092390 4.005907 4.812784 2.498592 7.819481 1.106300 2.178768 8.924879 2.864393 3.222348 8.019972 7.583751 6.757591 5.576516 6.884374 5.257528 4.335534 4.911341 5.850304 4.679111 0.000000 8.003094 5.553773 2.076881 5.233350 3.662379 8.028321 7.162983 8.115008 7.119126 5.803527 4.375811 5.069752 3.210429 8.327456 1.100801 2.181326 9.353398 3.523837 2.617629 9.082562 8.353306 7.839426 6.757542 8.188232 6.651859 4.317364 5.474001 6.011911 4.615767 1.814892 0.000000 2.525080 5.985325 8.822781 4.869303 7.723751 3.279763 4.009621 4.583047 4.718082 4.813351 7.100808 8.192769 7.788949 2.165565 9.817255 11.109016 1.101491 11.183350 12.266350 4.371078 4.573545 5.662835 4.675957 4.620136 5.786015 6.872834 8.579972 7.941220 9.071125 9.451618 10.039374 0.000000 2.815735 5.673343 7.936402 4.036078 7.203266 3.035911 4.184122 5.129768 4.956315 4.413612 6.485228 7.709526 7.108144 2.141765 8.892882 10.273311 1.105384 10.571045 11.322029 5.280143 5.045105 6.131843 4.640960 5.221705 5.952641 6.026525 8.278726 7.530309 8.435857 8.616353 8.946275 1.782148 0.000000 3.313273 5.991668 8.712734 4.933787 8.059148 2.651088 4.609399 5.047084 5.710831 4.981872 6.906584 7.869847 7.838649 2.148934 9.858321 11.137168 1.100035 11.305670 12.215617 5.104357 4.650762 6.115480 5.715916 5.859811 6.672353 6.468486 8.434421 7.447456 8.656204 9.690466 9.988275 1.810734 1.791856 0.000000 8.347642 5.394898 3.348214 6.325517 3.111327 8.779940 7.024802 7.466516 6.645743 6.145307 4.668226 4.742267 3.425559 9.053064 2.806198 2.174125 10.367656 1.106528 3.288607 8.303827 7.941128 6.727225 6.733907 7.497304 5.703400 5.438132 4.297542 5.826448 4.594726 2.649144 3.840577 10.810739 10.301981 11.105991 0.000000 8.262959 4.855215 2.794780 6.130221 3.376120 8.224952 6.928703 7.185172 6.939393 5.878587 3.868036 3.477015 3.072975 8.733452 2.904677 2.170857 10.122314 1.107147 3.230692 8.140177 7.425011 6.445979 7.159053 7.854265 6.082651 4.602996 3.106422 4.516574 3.097984 3.310487 3.875184 10.689406 10.134852 10.716686 1.775655 0.000000 9.806111 6.549134 4.074555 7.631050 4.632878 9.931058 8.473848 8.790665 8.274727 7.471806 5.581306 5.255362 4.568253 10.366505 3.518930 2.177145 11.718103 1.102621 2.672898 9.689631 9.118662 8.010564 8.405222 9.148403 7.348572 6.251993 4.850464 6.280062 4.778701 3.839132 4.348086 12.249842 11.663097 12.365218 1.795987 1.786905 0.000000 10.264251 7.458420 3.814448 7.518844 5.502150 10.169820 9.305154 10.088649 9.236305 7.957300 6.156279 6.365140 5.067456 10.577239 2.724265 2.149392 11.662915 3.537221 1.096579 11.080341 10.294858 9.656076 8.965184 10.278941 8.621416 6.202838 6.618561 7.322075 5.618349 3.496992 2.380702 12.367388 11.289094 12.253258 4.215626 4.163329 3.767471 0.000000 10.945788 7.824924 4.466770 8.378059 5.834288 10.893951 9.797932 10.361411 9.673665 8.561811 6.584128 6.450002 5.519324 11.352893 3.503989 2.145833 12.574527 2.787288 1.095733 11.333033 10.600993 9.749119 9.575872 10.655166 8.894053 6.893316 6.429769 7.438447 5.691225 4.155688 3.712797 13.224815 12.334038 13.178169 3.600556 3.516258 2.467497 1.865997 0.000000 C13H20O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,12,17,8,9,15,16,11,14,13,10,7,6,5,4,3,2,1/E:(5,6)/CRV:1.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:39OOOO1O1O1CCCC3CCC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s4s7;s2;s11;s3s5s11;s1s6;s3;s15;s14;s16;s16;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9019338 0.1518364 0.1508769 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= 11935 NPrTT= 60490 LenC2= 10203 LenP2D= 32046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.24D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -957.018601224140 -956.836740443010 0.181860781129 -957.307692969111 -0.470952526101 -957.437141084661 -0.129448115550 -957.537501021013 -0.100359936352 -957.544492236807 -0.006991215794 -957.545064388269 -0.000572151463 -957.545333564159 -0.000269175889 -957.545345074936 -0.000011510778 -957.545442949765 -0.000097874828 -957.545442279369 0.000000670395 -957.545443435096 -0.000001155726 -957.545443446028 -0.000000010933 -957.545443497767 -0.000000051739 -957.545443500286 -0.000000002518 -957.545443500456 -0.000000000170 -957.545443500434 0.000000000022 -957.545443500443 -0.000000000009 -957.545443500 18 9.531105992853e+02 -5.269838006715e+03 1.844472487423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037499. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 2.16D+02 5.39D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.21D+02 2.59D+00. 117 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.58D-01 4.24D-02. 117 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.16D-04 1.06D-03. 69 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 7.23D-09 5.82D-06. 4 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 5.52D-13 5.07D-08. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.77D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 543 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.025 7.168 144.377 -4.982 1.308 134.920 291.460 29.652 263.983 -18.428 -8.879 248.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2866.600S Fri Dec 1 00:12:33 2017 -18.81628 -18.81269 -18.80343 -18.77373 -18.76375 -18.75966 -10.03934 -10.03219 -10.02949 -9.98765 -9.98399 -9.96330 -9.92871 -9.90608 -9.90531 -9.90218 -9.89801 -9.89302 -9.88950 -1.02486 -1.01335 -1.00212 -0.94393 -0.93725 -0.92848 -0.75493 -0.74595 -0.72187 -0.67747 -0.65478 -0.63155 -0.62943 -0.60972 -0.57834 -0.55779 -0.51580 -0.49485 -0.48318 -0.47556 -0.44595 -0.43278 -0.43049 -0.42600 -0.41714 -0.41271 -0.41080 -0.40323 -0.39938 -0.38440 -0.37279 -0.36997 -0.36673 -0.36163 -0.36069 -0.35805 -0.34861 -0.34715 -0.34093 -0.33693 -0.32916 -0.32599 -0.32103 -0.31659 -0.31090 -0.30595 -0.30027 -0.26898 -0.26468 -0.25843 -0.24481 -0.23184 -0.22974 -0.22505 -0.05868 -0.05282 -0.04300 -0.03910 0.03507 0.05449 0.06192 0.08411 0.09877 0.10416 0.10681 0.11005 0.11641 0.11933 0.12051 0.12255 0.12631 0.13480 0.14009 0.14155 0.14330 0.15445 0.15757 0.16141 0.16568 0.16841 0.17479 0.17898 0.18106 0.18536 0.18590 0.19558 0.19634 0.20229 0.21172 0.21577 0.22040 0.23174 0.23397 0.24457 0.24520 0.25159 0.25758 0.26003 0.26929 0.27996 0.28306 0.28629 0.29666 0.30307 0.31697 0.32103 0.33282 0.34686 0.35256 0.35412 0.35784 0.36498 0.36833 0.37545 0.37935 0.38726 0.39573 0.40795 0.42618 0.42957 0.44404 0.44762 0.45864 0.46548 0.48465 0.49898 0.50451 0.51660 0.52081 0.53945 0.54317 0.55506 0.57429 0.58827 0.60705 0.64159 0.64695 0.65791 0.68855 0.69093 0.72021 0.73679 0.74923 0.78383 0.81315 0.81636 0.84312 0.85152 0.85548 0.86764 0.87799 0.88582 0.91380 0.92191 0.92461 0.92940 0.94994 0.95169 0.96890 0.98334 0.99473 1.01531 1.04215 1.05457 1.06254 1.07074 1.07531 1.08911 1.09743 1.10461 1.12307 1.12999 1.13720 1.14613 1.14889 1.16543 1.17989 1.18820 1.20213 1.22688 1.26114 1.26911 1.28516 1.30904 1.35110 1.39953 1.66433 1.71425 1.72186 1.75216 1.77402 1.80320 22.35443 22.36713 22.38726 22.42917 22.55274 22.56276 22.57692 22.61480 22.62123 22.63039 22.63651 22.65000 22.68444 41.50736 41.52205 41.53249 41.54773 41.55169 41.56925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 H H H H H -0.274127 -0.258151 -0.268016 -0.226066 -0.231855 -0.252068 0.225700 -0.702284 -0.710919 0.251812 -0.080889 -0.710462 0.280328 0.320925 -0.461629 0.564828 -0.762601 -0.799627 -0.716391 0.218513 0.261173 0.235564 0.251604 0.226363 0.240535 0.274756 0.229422 0.247588 0.238056 0.247942 0.238203 0.246117 0.257620 0.242489 0.237548 0.234798 0.230521 0.225907 0.226776 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O C C C C C C C C C C C C C -0.274127 -0.258151 -0.268016 -0.226066 -0.231855 -0.252068 0.225700 0.012966 0.007582 0.251812 0.193867 0.004604 0.280328 0.320925 0.024516 0.564828 -0.016376 -0.096760 -0.263708 0.00000 -5.89540159e-01 4.73784498e-01 1.07487502e-01 2.10025155e+02 7.16832310e+00 1.44377222e+02 -4.98188532e+00 1.30770400e+00 1.34919969e+02 -6.8716 -3.9455 0.0003 0.0006 0.0007 12.1373 13.6727 20.1554 32.5869 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3130 18.0783 32.5823 39.2254 53.2604 62.0933 68.6289 79.6177 84.1216 122.0608 140.4921 154.2742 173.8559 187.2891 197.6291 206.3498 227.7098 231.2178 250.2834 258.3374 274.1516 278.9977 308.6588 324.1504 354.6421 366.9687 398.6535 401.6458 409.3846 448.6673 505.7998 556.2011 568.3520 594.8630 614.5500 633.5011 693.8972 699.9046 709.9915 770.6697 799.9218 808.9709 821.5183 861.4839 895.2929 914.8111 935.5338 951.1789 957.9754 966.7739 983.9562 998.7719 1015.2629 1030.1029 1034.2469 1042.8939 1067.7586 1073.2536 1095.4827 1115.0782 1149.9760 1152.3031 1208.5729 1225.0831 1233.6737 1244.7978 1286.2724 1303.3024 1315.7282 1347.2852 1380.4875 1382.0468 1392.1931 1394.9940 1397.5263 1431.2835 1451.9510 1452.2173 1453.4447 1454.1257 1464.5404 1465.3108 1467.5359 1469.0024 1477.4480 1478.9904 1489.3994 1636.9081 1645.7653 1652.3148 1672.6610 2974.7344 3002.2468 3004.6844 3006.8159 3008.6297 3013.5579 3045.9958 3051.0496 3093.1836 3095.0908 3100.1324 3104.6206 3108.7851 3109.2528 3110.1761 3115.2805 3115.3955 3127.7553 3141.1915 3197.3107 4.4204 4.0487 4.4071 4.9300 3.4593 4.2811 1.7255 4.9632 1.6751 9.1332 3.6724 4.1232 1.2203 2.6604 2.0979 1.2366 1.1654 2.0989 1.4477 3.0430 4.1741 4.9589 2.9178 4.3291 4.9888 4.2368 3.6823 2.2093 2.9749 2.4513 3.5535 3.3877 3.3505 3.8264 5.1417 4.7387 5.0885 1.2212 5.8108 5.8362 3.3941 4.1720 3.2149 4.5040 4.6859 3.3816 1.9323 1.8668 1.3300 1.3400 1.8265 1.8340 1.3209 1.7098 1.6863 1.6584 2.0181 2.5253 2.5869 2.9661 2.4690 2.4594 3.9909 4.0216 1.1595 2.6644 1.5871 2.7504 1.3688 1.3168 1.2017 1.2379 1.2193 1.2323 1.2051 1.1692 1.0550 1.0725 1.0571 1.0530 1.0737 1.0526 1.0503 1.0534 1.0637 1.0562 1.0574 10.7814 9.9190 10.6839 5.0443 1.0373 1.0345 1.0351 1.0377 1.0361 1.0609 1.0845 1.0963 1.0657 1.0967 1.0950 1.1005 1.1010 1.1035 1.1000 1.1008 1.1007 1.1004 1.1022 1.1142 0.0004 0.0008 0.0028 0.0045 0.0058 0.0097 0.0048 0.0185 0.0070 0.0802 0.0427 0.0578 0.0217 0.0550 0.0483 0.0310 0.0356 0.0661 0.0534 0.1197 0.1848 0.2274 0.1638 0.2680 0.3697 0.3362 0.3448 0.2100 0.2938 0.2907 0.5356 0.6175 0.6377 0.7978 1.1441 1.1205 1.4436 0.3525 1.7258 2.0423 1.2796 1.6086 1.2783 1.9694 2.2129 1.6674 0.9964 0.9951 0.7191 0.7379 1.0419 1.0779 0.8022 1.0689 1.0628 1.0627 1.3556 1.7139 1.8291 2.1729 1.9238 1.9240 3.4345 3.5561 1.0397 2.4325 1.5472 2.7525 1.3961 1.4083 1.3493 1.3931 1.3924 1.4128 1.3867 1.4112 1.3104 1.3327 1.3158 1.3119 1.3569 1.3316 1.3327 1.3394 1.3680 1.3612 1.3820 17.0206 15.8290 17.1856 8.3152 5.4081 5.4939 5.5059 5.5274 5.5259 5.6768 5.9287 6.0130 6.0073 6.1901 6.2003 6.2496 6.2694 6.2854 6.2692 6.2941 6.2943 6.3423 6.4075 6.7110 0.2858 1.1441 2.8099 1.2421 0.1337 0.6673 4.4667 1.3315 2.2466 0.6445 3.6545 2.3556 1.5141 0.0339 2.5485 0.2845 0.9864 1.6694 0.1473 0.9131 10.2162 6.3301 3.6768 5.9745 14.7809 20.1412 1.8346 5.4045 9.6418 1.9345 6.8128 1.0099 4.8725 11.3069 8.5126 9.1045 9.4071 0.3300 11.3673 3.9811 3.2822 5.0733 5.1569 29.9070 18.1348 72.0832 6.0098 15.1947 67.5198 6.2798 28.9950 65.2495 7.5040 20.4180 13.5702 12.2415 228.2225 449.3575 150.1570 114.2975 88.8408 117.8073 38.4229 127.4484 6.9088 38.2109 5.3303 1.1557 7.5719 5.0264 25.2736 60.4716 8.6470 24.4745 20.5756 3.7343 12.9612 7.9123 19.5355 15.7909 19.1829 2.3925 31.1057 14.8116 39.2251 5.0805 35.7199 132.1683 233.7828 77.0882 23.2051 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