Gaussian 09 GINC-KIMIK2072 CBGUSER 000258621 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.99989999999985 0 1 AuxInfo=1/0/N:14,15,9,12,13,8,10,11,7,1,2,5,6,3,4/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,12.1,13.1/rA:29ClClOOO1O1CCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s3s5s7;s4s6s7;s3;s4;s12;s13;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9854.inp" -scrdir="/scratch/" chk=000258621.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 000258621 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 1 2 3 3 4 4 5 6 7 7 7 7 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 8 8 10 12 11 13 10 11 8 9 10 11 16 17 18 19 14 20 21 15 22 23 24 25 26 27 28 29 1.7706 1.7725 1.3652 1.4701 1.368 1.4702 1.2036 1.2028 1.5403 1.5277 1.5416 1.5409 1.1179 1.1013 1.0963 1.1036 1.5124 1.1053 1.104 1.5117 1.104 1.1052 1.0959 1.1012 1.0997 1.096 1.1002 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 8 8 8 9 9 10 1 1 1 2 2 7 7 7 7 17 17 18 3 3 5 4 4 6 3 3 3 14 14 20 4 4 4 15 15 22 12 12 12 24 24 25 13 13 13 27 27 28 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 9 10 11 10 11 11 2 7 16 7 16 16 17 18 19 18 19 19 5 7 7 6 7 7 14 20 21 20 21 21 15 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 117.5109 117.9797 111.2914 106.7274 110.994 111.9856 106.9573 108.91 107.0562 109.2132 109.1678 109.6394 109.3907 112.235 111.2336 112.1862 111.3478 107.783 106.2986 107.7177 123.9679 108.8954 127.0868 123.6787 108.7976 127.4065 109.3486 100.2984 108.4845 113.5692 113.1205 111.1412 108.9326 108.529 100.4793 113.2082 113.5649 111.2393 111.7061 111.4036 111.3434 107.5565 107.9071 106.6858 111.7487 111.322 111.5769 107.8594 107.5411 106.5402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 13 13 11 11 11 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 12 12 12 11 11 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 7 14 20 21 6 7 15 22 23 1 2 16 1 2 16 1 2 16 17 18 19 17 18 19 17 18 19 3 5 3 5 3 5 4 6 4 6 4 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4.9839 -172.6064 75.3309 -165.03 -48.4623 -9.5202 174.1589 -77.8688 45.7972 162.5757 176.5515 59.5407 -62.2434 54.0941 -62.9167 175.2991 -64.4472 178.542 56.7579 173.702 52.8842 -67.9304 -66.9267 172.2555 51.4409 52.3146 -68.5032 170.6822 88.8193 -88.6754 -33.2015 149.3038 -151.2866 31.2186 -9.2186 174.6358 112.3566 -63.789 -126.4336 57.4209 166.8857 -72.7997 46.1646 55.7911 176.1058 -64.93 -72.0969 48.2178 167.182 -168.0032 -47.3286 71.5525 71.1588 -168.1667 -49.2856 -56.9408 63.7337 -177.3851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39136 LenC2= 7296 LenP2D= 23189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.15D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00303 0.00381 0.00491 0.00615 0.00693 0.00756 0.00947 0.02115 0.02214 0.03651 0.04803 0.05125 0.05235 0.05308 0.05510 0.05550 0.05643 0.05665 0.05693 0.05768 0.05830 0.05909 0.06055 0.06386 0.06924 0.08330 0.11566 0.11665 0.13163 0.13718 0.13737 0.15516 0.15796 0.15872 0.15960 0.16009 0.16015 0.16024 0.16113 0.16152 0.16243 0.16457 0.21541 0.21977 0.22596 0.23962 0.24511 0.24973 0.25187 0.25837 0.26527 0.27461 0.28428 0.29302 0.29529 0.29762 0.31164 0.31275 0.32326 0.32614 0.33107 0.33162 0.33248 0.33289 0.33484 0.33561 0.33600 0.33658 0.33731 0.33951 0.34134 0.34185 0.34413 0.35626 0.36554 0.42109 0.51472 0.52547 0.91930 1.03303 RFO step: Lambda=-1.61257765D-08. 1 2 0.00099327 0.00000059 0.00000034 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.52137 3.55572 2.62333 2.83491 2.62627 2.83783 2.35563 2.35482 2.92957 2.94801 2.93321 2.93444 2.07084 2.08174 2.08627 2.07869 2.89235 2.08138 2.08614 2.89098 2.08626 2.08133 2.08959 2.08332 2.08519 2.08947 2.08446 2.08339 2.02332 2.03518 1.89399 1.93735 1.92209 1.97241 1.85556 1.88062 1.90291 1.99628 1.84187 1.92773 1.84797 1.93951 1.91490 1.91762 1.92631 1.90323 1.88724 1.91414 2.16471 1.94265 2.17582 2.17368 1.91991 2.18643 1.92764 1.80367 1.88919 1.96200 1.94776 1.92720 1.92584 1.88902 1.80291 1.95023 1.96313 1.92599 1.91113 1.93426 1.93752 1.88915 1.88988 1.90072 1.91034 1.93629 1.93596 1.89263 1.88950 1.89799 0.03074 -3.11364 1.47804 -2.70305 -0.65906 -0.09573 3.12762 -1.45401 0.68490 2.72708 -2.97394 1.15485 -0.89076 1.13174 -1.02266 -3.06827 -0.94946 -3.10385 1.13373 3.06566 0.97340 -1.13960 -1.06090 3.13003 1.01703 0.99857 -1.09368 3.07650 2.11011 -1.03429 -0.02241 3.11638 -2.06719 1.07160 -0.71164 2.51245 1.33684 -1.72226 -2.82708 0.39700 3.07152 -1.12885 0.98576 1.06708 -3.13329 -1.01868 -1.10927 0.97355 3.08816 -3.05805 -0.97015 1.14133 1.12254 -3.07275 -0.96127 -1.05499 1.03291 -3.13880 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 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 -0.00002 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00003 0.00000 0.00006 0.00001 0.00002 -0.00006 0.00006 0.00006 -0.00002 -0.00006 0.00000 -0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00004 -0.00006 0.00005 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00019 0.00010 0.00012 0.00013 -0.00012 -0.00016 0.00020 0.00021 0.00018 0.00005 -0.00003 0.00004 0.00006 -0.00002 0.00005 0.00009 0.00001 0.00008 -0.00010 -0.00010 -0.00008 -0.00011 -0.00011 -0.00009 -0.00016 -0.00017 -0.00014 0.00058 0.00043 0.00061 0.00045 0.00061 0.00046 0.00017 0.00013 0.00019 0.00014 0.00017 0.00013 0.00006 0.00004 0.00006 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00016 0.00015 0.00016 0.00017 0.00015 0.00016 0.00018 0.00017 0.00018 -0.00005 -0.00009 0.00000 0.00000 -0.00007 0.00002 -0.00002 0.00004 -0.00009 0.00005 0.00006 -0.00006 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00004 0.00000 0.00009 0.00003 0.00001 -0.00012 -0.00003 0.00001 0.00003 -0.00006 0.00000 -0.00003 0.00005 -0.00001 -0.00003 0.00001 0.00006 0.00001 -0.00003 -0.00006 0.00002 0.00004 0.00002 0.00007 -0.00008 0.00010 -0.00005 0.00003 -0.00004 0.00000 -0.00004 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00003 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00003 0.00003 0.00006 0.00000 0.00009 0.00006 0.00001 0.00006 -0.00005 -0.00006 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00005 -0.00007 -0.00007 -0.00009 -0.00012 -0.00011 -0.00006 -0.00010 -0.00005 0.00007 0.00002 0.00008 -0.00003 -0.00008 -0.00002 0.00062 0.00057 0.00054 0.00049 0.00069 0.00064 0.00033 0.00021 0.00028 0.00016 0.00021 0.00009 0.00022 0.00015 0.00017 0.00025 0.00017 0.00019 0.00033 0.00026 0.00027 -0.00014 -0.00013 -0.00007 -0.00018 -0.00017 -0.00011 -0.00018 -0.00017 -0.00011 -0.00007 -0.00004 0.00001 -0.00001 -0.00008 0.00004 -0.00001 0.00006 -0.00011 0.00004 0.00011 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00010 0.00009 0.00002 -0.00010 -0.00009 0.00006 0.00009 -0.00008 -0.00006 -0.00003 0.00001 0.00000 -0.00004 0.00004 0.00006 0.00000 -0.00006 -0.00005 -0.00002 0.00007 0.00002 0.00010 -0.00012 0.00004 0.00000 0.00003 -0.00002 0.00000 -0.00005 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00003 0.00000 0.00005 -0.00006 0.00004 0.00000 -0.00005 0.00000 0.00002 0.00002 -0.00003 0.00004 0.00002 -0.00018 0.00019 0.00018 0.00014 -0.00006 -0.00021 0.00014 0.00020 0.00015 0.00008 -0.00003 0.00005 0.00001 -0.00010 -0.00002 0.00000 -0.00011 -0.00003 -0.00016 -0.00021 -0.00013 -0.00004 -0.00009 -0.00001 -0.00020 -0.00024 -0.00017 0.00120 0.00099 0.00115 0.00094 0.00131 0.00110 0.00050 0.00034 0.00046 0.00030 0.00038 0.00022 0.00028 0.00019 0.00022 0.00027 0.00017 0.00021 0.00035 0.00025 0.00029 0.00003 0.00002 0.00009 -0.00001 -0.00002 0.00005 0.00001 0.00000 0.00007 3.52130 3.55568 2.62334 2.83490 2.62619 2.83787 2.35562 2.35488 2.92946 2.94805 2.93333 2.93442 2.07086 2.08173 2.08627 2.07871 2.89235 2.08139 2.08614 2.89096 2.08627 2.08134 2.08962 2.08332 2.08517 2.08947 2.08445 2.08338 2.02332 2.03518 1.89396 1.93745 1.92217 1.97243 1.85546 1.88053 1.90298 1.99637 1.84180 1.92767 1.84794 1.93952 1.91490 1.91758 1.92635 1.90329 1.88724 1.91408 2.16466 1.94263 2.17589 2.17370 1.92001 2.18632 1.92767 1.80367 1.88923 1.96198 1.94776 1.92715 1.92588 1.88901 1.80288 1.95026 1.96312 1.92597 1.91110 1.93426 1.93757 1.88908 1.88992 1.90073 1.91029 1.93629 1.93598 1.89265 1.88946 1.89804 0.03076 -3.11382 1.47823 -2.70287 -0.65892 -0.09579 3.12741 -1.45387 0.68510 2.72723 -2.97387 1.15482 -0.89071 1.13174 -1.02275 -3.06829 -0.94946 -3.10396 1.13369 3.06550 0.97320 -1.13973 -1.06094 3.12994 1.01701 0.99837 -1.09393 3.07633 2.11130 -1.03330 -0.02127 3.11732 -2.06588 1.07270 -0.71114 2.51279 1.33730 -1.72196 -2.82670 0.39723 3.07180 -1.12866 0.98598 1.06735 -3.13312 -1.01847 -1.10893 0.97380 3.08845 -3.05802 -0.97013 1.14142 1.12253 -3.07276 -0.96122 -1.05499 1.03291 -3.13873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.004260 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.024415e-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 1 2 3 3 4 4 5 6 7 7 7 7 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 8 8 10 12 11 13 10 11 8 9 10 11 16 17 18 19 14 20 21 15 22 23 24 25 26 27 28 29 1.8634 1.8816 1.3882 1.5002 1.3898 1.5017 1.2465 1.2461 1.5503 1.56 1.5522 1.5528 1.0958 1.1016 1.104 1.1 1.5306 1.1014 1.1039 1.5298 1.104 1.1014 1.1058 1.1024 1.1034 1.1057 1.1031 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 8 8 8 9 9 10 1 1 1 2 2 7 7 7 7 17 17 18 3 3 5 4 4 6 3 3 3 14 14 20 4 4 4 15 15 22 12 12 12 24 24 25 13 13 13 27 27 28 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 9 10 11 10 11 11 2 7 16 7 16 16 17 18 19 18 19 19 5 7 7 6 7 7 14 20 21 20 21 21 15 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.9276 116.6071 108.5174 111.0021 110.1274 113.0108 106.3156 107.7514 109.0289 114.3786 105.5316 110.4507 105.881 111.1255 109.7158 109.8717 110.3695 109.0472 108.1308 109.6723 124.0288 111.3057 124.6653 124.5425 110.0026 125.2733 110.4455 103.3425 108.2428 112.4146 111.5986 110.4203 110.3425 108.2331 103.2991 111.7397 112.4792 110.3512 109.4995 110.8247 111.0118 108.2401 108.2821 108.9035 109.4545 110.9413 110.9224 108.4399 108.2603 108.7471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 13 13 11 11 11 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 12 12 12 11 11 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 7 14 20 21 6 7 15 22 23 1 2 16 1 2 16 1 2 16 17 18 19 17 18 19 17 18 19 3 5 3 5 3 5 4 6 4 6 4 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 1.761 -178.3984 84.6857 -154.8735 -37.7613 -5.4851 179.1994 -83.3086 39.2421 156.2501 -170.3944 66.1679 -51.0368 64.8437 -58.594 -175.7987 -54.3998 -177.8375 64.9578 175.6491 55.7719 -65.2943 -60.7853 179.3375 58.2712 57.2139 -62.6633 176.2705 120.9002 -59.2605 -1.2842 178.5552 -118.4412 61.3982 -40.7737 143.9528 76.5954 -98.6782 -161.98 22.7465 175.9851 -64.6782 56.48 61.139 -179.5243 -58.366 -63.5566 55.7801 176.9384 -175.2132 -55.5854 65.3933 64.3169 -176.0554 -55.0767 -60.4465 59.1813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.99989999999985 AuxInfo=1/0/N:14,15,9,12,13,8,10,11,7,1,2,5,6,3,4/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,12.1,13.1/rA:29ClClOOO1O1CCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s3s5s7;s4s6s7;s3;s4;s12;s13;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.849196 0.000000 3.870279 2.923187 0.000000 2.854988 4.309866 4.649533 0.000000 3.029117 3.956368 2.269050 3.764693 0.000000 4.214899 5.161625 4.112599 2.267826 3.204038 0.000000 2.702350 2.711014 2.367139 2.367347 2.462344 2.464361 0.000000 1.770618 1.772505 3.107456 2.547080 3.221905 3.699837 1.540316 0.000000 4.091806 3.105478 2.672862 3.338196 3.650960 3.032779 1.527652 2.532815 0.000000 2.944128 3.062265 1.365173 3.493477 1.203630 3.036252 1.541609 2.473058 2.544329 0.000000 3.153753 4.109057 3.641673 1.367979 2.882403 1.202817 1.540935 2.539249 2.466036 2.508139 0.000000 4.721854 3.904950 1.470130 5.903812 2.735696 5.238799 3.750828 4.346588 4.121932 2.424686 4.896509 0.000000 3.934926 5.752114 5.959187 1.470161 4.738242 2.747425 3.755785 3.981322 4.642527 4.716975 2.433072 7.136073 0.000000 4.400207 3.749660 2.433533 6.270742 3.147294 6.069949 4.329873 4.432751 4.987480 3.065417 5.521645 1.512435 7.508853 0.000000 3.964832 6.302092 6.227486 2.426700 4.520172 3.234453 4.353526 4.577460 5.520698 4.877851 3.090447 7.174754 1.511723 7.411033 0.000000 2.384255 2.388994 4.101714 2.377780 4.218661 3.977047 2.219352 1.117924 2.839983 3.477007 2.799227 5.409535 3.712120 5.522677 4.586081 0.000000 4.883903 4.132547 2.983119 3.762864 3.831458 2.749802 2.182946 3.495945 1.101310 2.866240 2.649800 4.300778 4.866613 5.411987 5.702031 3.819886 0.000000 4.429131 3.408070 3.703633 3.303493 4.568901 3.433642 2.190978 2.754387 1.096284 3.506261 2.797056 5.160368 4.531963 5.920286 5.648504 2.610103 1.775444 0.000000 4.450374 2.750066 2.317015 4.287749 3.944870 4.027859 2.186141 2.863819 1.103635 2.747912 3.446465 3.659841 5.659552 4.515897 6.465532 3.304457 1.764399 1.776585 0.000000 5.596774 4.271310 1.990991 6.636095 3.744884 5.884046 4.346834 4.965931 4.347979 3.236550 5.579449 1.105329 7.918347 2.201391 8.089684 5.953211 4.457062 5.348423 3.666894 0.000000 5.112718 4.790462 2.099846 6.052576 2.547561 5.066659 4.091880 4.913279 4.558521 2.624355 4.951270 1.104033 7.135246 2.194922 7.020549 5.979408 4.520976 5.644167 4.294289 1.822334 0.000000 4.834959 6.347263 6.256389 2.100385 5.157908 2.511847 4.084403 4.613118 4.690468 5.075628 2.618611 7.467244 1.103956 8.033819 2.195299 4.333494 4.690146 4.533282 5.775072 8.172148 7.394454 0.000000 4.179910 5.950401 6.635766 1.993482 5.564836 3.738178 4.345673 4.230935 5.156723 5.453213 3.239729 7.861485 1.105230 8.121553 2.200629 3.703784 5.525006 4.851379 6.131164 8.622254 7.970683 1.823257 0.000000 5.402362 4.715603 3.390410 7.348248 4.071299 7.064625 5.411151 5.514024 6.000897 4.102086 6.579632 2.171278 8.557760 1.095891 8.383448 6.595559 6.364593 6.947328 5.456597 2.543913 2.638272 9.078920 9.184968 0.000000 3.807338 3.913613 2.810800 5.849073 2.656645 5.779105 4.228811 4.250157 5.189093 2.931554 5.218482 2.171534 6.974794 1.101159 6.699508 5.351249 5.633412 6.097007 4.932090 3.114799 2.491387 7.580947 7.591510 1.772442 0.000000 4.160363 2.999071 2.600783 6.205158 3.654597 6.322053 4.254221 4.042651 4.824968 3.304094 5.601291 2.169711 7.533353 1.099748 7.582423 5.056287 5.436164 5.629635 4.243374 2.596279 3.100512 8.115667 8.018198 1.775264 1.765618 0.000000 4.929814 7.341895 7.316064 3.387463 5.550885 4.139749 5.432620 5.612602 6.547297 5.962938 4.121151 8.236140 2.171272 8.449033 1.096017 5.528689 6.686697 6.605410 7.519568 9.162609 8.036279 2.633377 2.550611 9.398669 7.693891 8.634754 0.000000 3.247999 5.859741 6.029886 2.599686 4.262576 3.774690 4.301669 4.231148 5.641406 4.693413 3.349177 6.887370 2.169137 6.905774 1.100171 4.327242 5.987917 5.825939 6.471914 7.858241 6.806791 3.102057 2.587892 7.852768 6.113382 7.027290 1.775170 0.000000 4.219054 6.436900 5.852608 2.794733 3.992252 2.772804 4.243399 4.778077 5.399491 4.501563 2.950525 6.687548 2.172967 7.044987 1.101034 4.993979 5.413826 5.704758 6.326347 7.609344 6.385682 2.500571 3.115993 7.971218 6.340983 7.364800 1.772268 1.764185 0.000000 0.7397716 0.3564465 0.3305551 -18.76726 -10.03981 -10.03519 -10.01842 -9.96378 -9.96224 -9.95882 -9.90194 -9.89048 -9.88811 -9.18911 -9.18351 -7.01492 -7.00953 -7.00085 -7.00026 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0.87161 0.89164 0.89967 0.90121 0.91604 0.95284 0.96952 0.98822 1.01923 1.04423 1.05478 1.06850 1.08063 1.09082 1.10825 1.11159 1.12147 1.12408 1.15120 1.15300 1.17804 1.20340 1.23565 1.25183 1.26610 1.35431 1.40742 1.68794 1.72259 1.75880 1.81512 5.89841 5.91151 5.92251 5.93014 5.94827 5.95245 8.70227 8.82545 22.37031 22.48401 22.49151 22.50987 22.55370 22.62022 22.62311 22.62847 22.67359 41.50638 41.52687 41.55673 41.59020 217.59071 217.72399 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70774 -100.70206 -18.81049 -18.80596 -18.77244 -18.76726 -10.03981 -10.03519 -10.01842 -9.96378 -9.96224 -9.95882 -9.90194 -9.89048 -9.88811 -9.18911 -9.18351 -7.01492 -7.00953 -7.00085 -7.00026 -6.99487 -6.99483 -1.04337 -1.03597 -0.96110 -0.95640 -0.86242 -0.76141 -0.76037 -0.71280 -0.69806 -0.62773 -0.61521 -0.59846 -0.57178 -0.52428 -0.49469 -0.49075 -0.46168 -0.44243 -0.43446 -0.43061 -0.41947 -0.41406 -0.40608 -0.39871 -0.39383 -0.37871 -0.36836 -0.35530 -0.35112 -0.34907 -0.34425 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6.029693 5.921400 1.501716 5.281849 2.789169 3.817886 4.176042 4.373016 4.945432 2.460898 7.182339 0.000000 5.747689 4.400347 2.489430 6.876937 3.319566 5.844066 4.522163 5.067273 4.907287 3.203570 5.695635 1.530564 8.145898 0.000000 4.127163 6.485197 6.580451 2.488544 5.393658 3.353231 4.516943 4.617706 5.445463 5.403585 3.200061 7.690075 1.529841 8.555299 0.000000 2.401418 2.422763 4.390203 2.495683 4.130555 4.072095 2.197438 1.095842 2.699677 3.515226 2.838518 5.743128 3.875889 6.056811 4.455663 0.000000 5.044616 4.235444 2.615633 3.411447 4.035128 3.144294 2.192425 3.486003 1.101612 2.848480 2.688788 4.002047 4.540822 5.017512 5.706027 3.712034 0.000000 4.431999 3.600589 3.769631 2.728120 4.642257 3.725596 2.196212 2.723110 1.104006 3.542269 2.738981 5.263939 4.006458 5.961381 5.212652 2.434478 1.796155 0.000000 4.606538 2.810515 2.566640 4.011731 4.040483 4.284295 2.199603 2.808485 1.099995 2.838258 3.465808 3.940332 5.420336 4.418924 6.428194 3.069598 1.782613 1.801791 0.000000 6.536209 5.428570 2.055784 6.591363 3.751386 5.153423 4.461180 5.574323 4.470482 3.271970 5.303888 1.101421 7.692529 2.200310 8.340613 6.434899 4.085963 5.560241 4.208022 0.000000 5.540692 5.218114 2.122745 6.054921 2.441991 4.405575 4.067862 5.072709 4.695343 2.569851 4.697146 1.103937 7.052675 2.192084 7.392961 6.068809 4.490102 5.770365 4.687124 1.811152 0.000000 5.084411 6.596919 5.861804 2.124013 5.408588 2.477011 4.077614 4.786015 4.493794 5.036082 2.593088 7.052263 1.104002 8.177342 2.193257 4.616592 4.388826 4.244816 5.588693 7.442830 6.869444 0.000000 4.930811 6.400761 6.648658 2.056493 6.191257 3.775878 4.444397 4.624716 4.739734 5.743185 3.283837 7.993795 1.101393 8.912976 2.200446 4.071656 4.968365 4.127104 5.749168 8.464330 7.963922 1.810423 0.000000 6.690017 5.448592 3.443817 7.887258 4.121940 6.681337 5.570650 6.138110 5.960754 4.177342 6.658068 2.166845 9.103224 1.105766 9.456495 7.145175 5.981965 7.029737 5.476600 2.545469 2.550476 9.080155 9.912166 0.000000 4.993450 3.900794 2.790013 6.600888 2.846331 5.729718 4.315118 4.588880 4.986956 3.013040 5.491494 2.181231 7.873422 1.102447 8.123018 5.630164 5.284724 5.978066 4.567364 3.111915 2.519785 8.025701 8.653587 1.789199 0.000000 6.044220 4.133252 2.727903 7.074069 4.006557 6.312246 4.663102 5.102865 4.755426 3.609873 6.000470 2.184337 8.432645 1.103436 8.973553 5.988343 4.935273 5.753303 4.050192 2.549941 3.109185 8.508375 9.095863 1.790473 1.794764 0.000000 5.186522 7.578978 7.578657 3.442738 6.402250 4.167751 5.569776 5.710771 6.410669 6.437466 4.182266 8.661586 2.165582 9.586080 1.105700 5.489394 6.586572 6.117312 7.427156 9.269828 8.313794 2.556202 2.540626 10.462642 9.172687 10.028540 0.000000 3.635471 6.147792 6.840859 2.718051 5.535627 4.021832 4.631918 4.356815 5.627742 5.587508 3.585860 7.975100 2.182520 8.668467 1.103051 4.099440 6.082804 5.331238 6.513433 8.712663 7.737014 3.108642 2.553960 9.600643 8.128782 9.037140 1.791888 0.000000 3.906882 6.403020 6.131253 2.795791 4.714096 2.883642 4.330620 4.578711 5.455380 4.917730 3.012120 7.087477 2.181851 7.970696 1.102480 4.679205 5.647990 5.445655 6.408606 7.774422 6.664680 2.518592 3.112819 8.800394 7.521871 8.502354 1.789399 1.792726 0.000000 0.6595643 0.3347876 0.2828051 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39136 LenC2= 7195 LenP2D= 22745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.26D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1571.00775436988 -1570.87797963499 0.129774734884 -1571.18904447418 -0.311064839186 -1571.25676616709 -0.067721692910 -1571.36563791882 -0.108871751732 -1571.37135204019 -0.005714121368 -1571.37163518622 -0.000283146027 -1571.37184846203 -0.000213275809 -1571.37185735289 -0.000008890866 -1571.37203385856 -0.000176505670 -1571.37203415481 -0.000000296250 -1571.37203413165 0.000000023166 -1571.37203432261 -0.000000190969 -1571.37203436464 -0.000000042022 -1571.37203436674 -0.000000002105 -1571.37203436682 -0.000000000082 -1571.37203436686 -0.000000000035 -1571.37203436688 -0.000000000017 -1571.37203437 18 1.566887876862e+03 -6.526352458606e+03 1.980637077941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19973328e-01 -7.70837964e-02 -6.17566009e-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 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012920329 0.041619601 0.026241342 -0.034995279 0.012116164 -0.033022224 -0.003747240 -0.010667121 -0.010282627 0.002303381 0.007216694 -0.011171873 0.016066337 0.015713813 0.066385290 0.008534714 -0.057019615 0.038207828 0.004116654 -0.006449078 0.003662755 0.025557493 -0.021024652 -0.013666082 -0.011418843 -0.012786436 -0.009825079 -0.005137100 -0.021744650 -0.050397380 -0.015856667 0.045503682 -0.032023786 -0.006273270 -0.008800613 -0.003123884 0.006728883 0.002039657 -0.010022924 -0.000655026 0.012579656 0.003406726 -0.001826128 0.002523906 0.012589122 -0.009578049 -0.002027918 0.009942178 0.002294693 0.000007581 0.002901033 0.005832625 0.001826512 -0.003478816 0.002716496 0.002136871 0.001067276 -0.003402335 0.002294923 0.006538472 -0.002345448 0.000517082 0.001295025 0.002702713 0.000435067 0.000949128 0.005435540 -0.002670027 0.004931487 -0.005627554 -0.001243472 0.002892179 0.001143849 -0.000844637 0.001626114 -0.001774332 -0.001394210 -0.003039236 0.006261137 0.000011145 0.000393576 0.000264170 0.002826067 -0.002807107 -0.000241743 -0.002695989 -0.000168514 0.066385290 0.016759942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1571.40150692227 -1571.40152196041 -0.000015038149 -1571.40152172373 0.000000236681 -1571.40152204041 -0.000000316680 -1571.40152206395 -0.000000023536 -1571.40152207294 -0.000000008989 -1571.40152207315 -0.000000000213 -1571.40152207319 -0.000000000042 -1571.40152207319 0.000000000006 -1571.40152207 9 1.565787012915e+03 -6.410536189441e+03 1.923424537339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710323 -100.705351 -18.821998 -18.812105 -18.778097 -18.765546 -10.049422 -10.038645 -10.028036 -9.976556 -9.968743 -9.959638 -9.910620 -9.899198 -9.894518 -9.189054 -9.184131 -7.015072 -7.010508 -7.001095 -7.000834 -6.996278 -6.995366 -1.026296 -1.014413 -0.949385 -0.937459 -0.829617 -0.755948 -0.748026 -0.710241 -0.697342 -0.627354 -0.611310 -0.603878 -0.573473 -0.526865 -0.494779 -0.484642 -0.455157 -0.435587 -0.429608 -0.425520 -0.414876 -0.410981 -0.398947 -0.397786 -0.388561 -0.376154 -0.362524 -0.355595 -0.354192 -0.350699 -0.344035 -0.341178 -0.329950 -0.325472 -0.306978 -0.297867 -0.287025 -0.278325 -0.273078 -0.267917 -0.260808 -0.258503 -0.244444 -0.228784 -0.070431 -0.057853 -0.053069 -0.030084 0.033632 0.052031 0.079375 0.091837 0.097052 0.103944 0.106072 0.111380 0.126756 0.129724 0.136620 0.150077 0.154264 0.157217 0.160722 0.169275 0.169994 0.177053 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9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74386 1.22399 0.97465 1.01110 1.09341 0.91530 1.80044 1.79218 1.79427 0.22746 0.22825 0.22797 0.89424 0.78762 0.81564 0.89650 0.75993 0.75980 0.74385 1.22400 0.97459 1.01129 1.08900 0.92065 1.78827 1.80043 1.79826 0.22874 0.22757 0.22791 0.73586 0.89283 0.86334 0.66167 0.92212 0.87607 1.13242 0.85926 0.95260 0.89812 1.02468 1.18879 1.19886 0.21270 0.38574 0.40303 1.13240 0.85928 0.94909 0.90208 0.97625 1.24377 1.19701 0.15533 0.45304 0.40532 1.13255 0.85910 0.97929 0.85522 1.25867 1.06145 1.05290 0.42122 0.32841 0.25192 1.13254 0.85912 0.97929 0.85276 1.30470 1.02476 1.04476 0.43208 0.32227 0.24526 1.17436 0.81376 0.72450 0.57492 0.85768 0.85096 0.87743 0.10036 -0.07690 0.02186 1.17468 0.81379 0.72463 0.92959 0.81617 0.80365 0.84853 0.19692 0.11760 0.21192 1.17423 0.81421 0.72494 0.71901 0.94919 0.89004 0.86970 0.20317 0.16764 0.16088 1.17461 0.81388 0.79920 0.26367 0.82590 0.76812 0.84282 0.05571 0.11680 0.08786 1.17463 0.81387 0.80208 0.23987 0.84436 0.76803 0.81971 0.04644 0.15511 0.07573 1.17445 0.81418 0.75226 0.60650 0.74899 0.94930 0.87228 0.05591 0.14491 0.13738 1.17446 0.81418 0.75251 0.60993 0.70703 0.93922 0.92195 0.07225 0.13003 0.14007 1.17422 0.81440 0.72766 0.67642 0.89620 0.89780 0.92619 0.17051 0.17217 0.20965 1.17422 0.81440 0.72766 0.67749 0.92360 0.89475 0.90355 0.20586 0.15924 0.17939 0.50499 0.13925 0.50720 0.24655 0.50870 0.26821 0.50589 0.23574 0.51600 0.26033 0.50970 0.24934 0.51047 0.25170 0.51571 0.25898 0.50681 0.27581 0.50786 0.23485 0.50859 0.26411 0.50652 0.27611 0.50781 0.25811 0.50773 0.23486 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 Cl Cl O O O O C C C C C C C C C H H H H H H H H H H H H H H 0.053385 0.013553 -0.256187 -0.273545 -0.200717 -0.197560 0.081070 -0.637471 -0.673017 0.251431 0.260170 -0.256155 -0.261624 -0.665220 -0.660160 0.355762 0.246245 0.223089 0.258368 0.223668 0.240961 0.237831 0.225304 0.217383 0.257289 0.227299 0.217362 0.234081 0.257406 0.00000 4.13376141e-01 -9.33914264e-01 -7.87226875e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0507 -2.3738 -2.0009 3.2776 -78.6826 -107.1641 -104.8234 2.4889 -4.1727 2.8622 18.2075 -10.2741 -7.9334 2.4889 -4.1727 2.8622 9.6387 -40.2161 144.9940 -3.6445 -32.4879 61.7649 0.8397 -14.4228 51.4940 7.4004 -2922.0563 -1137.5966 -1036.2656 -18.9654 -74.4426 2.7719 172.5184 -54.3677 158.5619 -731.9510 -725.3649 -372.4213 39.6232 -25.7041 11.0544 0 -1571.4015221 5.578E-9 1.518E-5 13.5368122,-7.6385107,-5.8983014,1.8504333,-3.102273,2.1280083 C01 [X(C9H14Cl2O4)] 0.4133761 -0.9339143 -0.7872269 @ 0.000001568 -0.000005278 -0.000011433 0.000022861 -0.000010939 0.000006729 -0.000001616 -0.000019731 0.000017236 -0.000015299 -0.000002551 0.000021146 -0.000010850 -0.000008576 0.000008832 -0.000003282 -0.000021865 0.000048591 0.000014111 0.000034060 0.000011281 -0.000033997 -0.000004628 0.000012100 0.000007372 -0.000020210 -0.000007284 -0.000007016 0.000011891 -0.000002831 0.000019604 0.000013004 -0.000092871 0.000013119 0.000015306 -0.000013617 -0.000000053 0.000011153 0.000012919 -0.000002465 -0.000001177 -0.000016395 -0.000005494 0.000014446 -0.000003478 0.000009342 0.000006828 -0.000003908 -0.000001059 0.000005629 0.000001571 -0.000001510 0.000008659 -0.000000101 -0.000001357 -0.000000144 -0.000005969 0.000000810 -0.000003602 -0.000000668 -0.000002548 -0.000007069 0.000002765 0.000001582 -0.000001765 -0.000002331 0.000001364 0.000002519 -0.000001534 -0.000002413 -0.000003535 0.000007817 -0.000005678 -0.000004887 0.000001138 0.000001204 -0.000001365 0.000005525 -0.000001294 -0.000002491 0.000002571 -0.000000028 -0.000001912 0.000001409 0.000003025 -0.000001768 0.000000792 242.99989999999985 AuxInfo=1/0/N:14,15,9,12,13,8,10,11,7,1,2,5,6,3,4/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,12.1,13.1/rA:29ClClOOO1O1CCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s3s5s7;s4s6s7;s3;s4;s12;s13;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000258621 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H14Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.99989999999985 0 1 AuxInfo=1/0/N:14,15,9,12,13,8,10,11,7,1,2,5,6,3,4/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,12.1,13.1/rA:29ClClOOO1O1CCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s3s5s7;s4s6s7;s3;s4;s12;s13;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10750.inp" -scrdir="/scratch/" chk=000258621-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 000258621 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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| 0.000293 0.000066 0.106818 0.031247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.669951e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.9231097650 194 440 194 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.99989999999985 AuxInfo=1/0/N:14,15,9,12,13,8,10,11,7,1,2,5,6,3,4/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,12.1,13.1/rA:29ClClOOO1O1CCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s3s5s7;s4s6s7;s3;s4;s12;s13;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.049457 0.000000 4.630452 3.666954 0.000000 3.305762 4.561308 4.686339 0.000000 3.144804 3.740672 2.327607 4.228114 0.000000 4.044777 5.242611 3.660544 2.334134 3.123843 0.000000 2.874099 2.825268 2.429453 2.412292 2.482782 2.489779 0.000000 1.863426 1.881607 3.537428 2.739951 3.092466 3.663523 1.550259 0.000000 4.235970 3.239736 2.670389 3.020600 3.781421 3.329283 1.560021 2.524505 0.000000 3.340562 3.191426 1.388206 3.717501 1.246545 2.825814 1.552189 2.556842 2.595395 0.000000 3.204589 4.229672 3.476031 1.389762 3.043825 1.246119 1.552842 2.543889 2.491197 2.508057 0.000000 5.581034 4.661720 1.500169 6.034241 2.760109 4.678359 3.822865 4.792999 4.161846 2.449233 4.741189 0.000000 4.341698 6.029692 5.921399 1.501716 5.281849 2.789169 3.817885 4.176041 4.373016 4.945431 2.460898 7.182339 0.000000 5.747689 4.400348 2.489430 6.876937 3.319566 5.844066 4.522163 5.067273 4.907287 3.203571 5.695635 1.530564 8.145898 0.000000 4.127163 6.485197 6.580451 2.488544 5.393658 3.353231 4.516944 4.617706 5.445463 5.403585 3.200060 7.690075 1.529840 8.555299 0.000000 2.401418 2.422762 4.390203 2.495684 4.130555 4.072095 2.197439 1.095841 2.699678 3.515226 2.838518 5.743128 3.875889 6.056811 4.455663 0.000000 5.044616 4.235444 2.615634 3.411448 4.035128 3.144295 2.192425 3.486003 1.101611 2.848480 2.688788 4.002048 4.540822 5.017512 5.706027 3.712034 0.000000 4.432000 3.600589 3.769632 2.728120 4.642257 3.725597 2.196213 2.723111 1.104006 3.542269 2.738982 5.263940 4.006457 5.961382 5.212652 2.434478 1.796155 0.000000 4.606538 2.810515 2.566640 4.011732 4.040483 4.284295 2.199603 2.808485 1.099995 2.838258 3.465809 3.940332 5.420336 4.418924 6.428195 3.069599 1.782613 1.801792 0.000000 6.536209 5.428570 2.055785 6.591364 3.751386 5.153424 4.461180 5.574323 4.470482 3.271971 5.303888 1.101421 7.692530 2.200309 8.340613 6.434900 4.085964 5.560242 4.208022 0.000000 5.540692 5.218114 2.122745 6.054922 2.441991 4.405576 4.067862 5.072709 4.695343 2.569852 4.697146 1.103937 7.052675 2.192083 7.392961 6.068809 4.490103 5.770366 4.687124 1.811152 0.000000 5.084412 6.596920 5.861805 2.124014 5.408588 2.477011 4.077615 4.786016 4.493794 5.036082 2.593089 7.052264 1.104003 8.177342 2.193257 4.616593 4.388827 4.244816 5.588694 7.442831 6.869445 0.000000 4.930812 6.400761 6.648658 2.056493 6.191258 3.775878 4.444398 4.624716 4.739734 5.743185 3.283837 7.993795 1.101394 8.912977 2.200446 4.071656 4.968365 4.127104 5.749169 8.464331 7.963922 1.810423 0.000000 6.690017 5.448592 3.443818 7.887259 4.121940 6.681338 5.570650 6.138111 5.960755 4.177343 6.658069 2.166845 9.103224 1.105766 9.456496 7.145175 5.981966 7.029739 5.476600 2.545469 2.550476 9.080156 9.912166 0.000000 4.993450 3.900794 2.790014 6.600889 2.846331 5.729718 4.315118 4.588881 4.986957 3.013041 5.491494 2.181231 7.873422 1.102448 8.123018 5.630164 5.284725 5.978068 4.567365 3.111915 2.519784 8.025702 8.653587 1.789199 0.000000 6.044219 4.133251 2.727902 7.074069 4.006556 6.312246 4.663101 5.102864 4.755425 3.609872 6.000470 2.184336 8.432644 1.103435 8.973553 5.988343 4.935273 5.753303 4.050192 2.549941 3.109185 8.508375 9.095862 1.790474 1.794764 0.000000 5.186523 7.578978 7.578658 3.442737 6.402250 4.167751 5.569776 5.710771 6.410669 6.437466 4.182266 8.661586 2.165582 9.586080 1.105700 5.489394 6.586572 6.117312 7.427156 9.269829 8.313795 2.556202 2.540626 10.462643 9.172688 10.028539 0.000000 3.635472 6.147792 6.840859 2.718051 5.535628 4.021832 4.631919 4.356815 5.627742 5.587508 3.585860 7.975100 2.182520 8.668468 1.103051 4.099440 6.082805 5.331238 6.513434 8.712664 7.737014 3.108643 2.553961 9.600644 8.128783 9.037140 1.791888 0.000000 3.906882 6.403020 6.131254 2.795791 4.714096 2.883642 4.330620 4.578711 5.455380 4.917730 3.012120 7.087478 2.181850 7.970697 1.102480 4.679206 5.647991 5.445655 6.408607 7.774422 6.664680 2.518592 3.112820 8.800394 7.521872 8.502354 1.789399 1.792726 0.000000 C9H14Cl2O4 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 0 242.99989999999985 AuxInfo=1/0/N:14,15,9,12,13,8,10,11,7,1,2,5,6,3,4/E:(1,2)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,12.1,13.1/rA:29ClClOOO1O1CCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s3s5s7;s4s6s7;s3;s4;s12;s13;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6595643 0.3347876 0.2828051 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= 8001 NPrTT= 39136 LenC2= 7195 LenP2D= 22745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.26D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1571.03541576564 -1570.33057452184 0.704841243807 -1570.98414506073 -0.653570538896 -1571.36607030796 -0.381925247227 -1571.35897540757 0.007094900385 -1571.38048822743 -0.021512819860 -1571.40037127584 -0.019883048407 -1571.40120229605 -0.000831020210 -1571.40125861488 -0.000056318831 -1571.40127264963 -0.000014034744 -1571.40152017154 -0.000247521916 -1571.40151933667 0.000000834874 -1571.40152061575 -0.000001279085 -1571.40152082995 -0.000000214194 -1571.40152091239 -0.000000082447 -1571.40152091573 -0.000000003335 -1571.40152091598 -0.000000000256 -1571.40152091600 -0.000000000015 -1571.40152091603 -0.000000000034 -1571.40152092 19 1.565786941746e+03 -6.410535497152e+03 1.923423924725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614120. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.45D-15 1.11D-09 XBig12= 1.55D+02 3.27D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.45D-15 1.11D-09 XBig12= 9.67D+01 2.90D+00. 87 vectors produced by pass 2 Test12= 9.45D-15 1.11D-09 XBig12= 3.17D-01 5.55D-02. 87 vectors produced by pass 3 Test12= 9.45D-15 1.11D-09 XBig12= 1.36D-04 8.43D-04. 61 vectors produced by pass 4 Test12= 9.45D-15 1.11D-09 XBig12= 1.72D-08 2.13D-05. 4 vectors produced by pass 5 Test12= 9.45D-15 1.11D-09 XBig12= 2.31D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 9.45D-15 1.11D-09 XBig12= 5.80D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 416 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.429 0.742 113.544 8.996 -0.064 114.267 227.113 -0.859 197.818 27.598 7.555 222.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1489.500S 2018-02-21T23:49:11.000+01:00 -100.71032 -100.70539 -18.82201 -18.81210 -18.77811 -18.76554 -10.04942 -10.03864 -10.02804 -9.97656 -9.96874 -9.95964 -9.91062 -9.89919 -9.89452 -9.18906 -9.18416 -7.01508 -7.01054 -7.00109 -7.00084 -6.99631 -6.99540 -1.02630 -1.01441 -0.94939 -0.93746 -0.82962 -0.75595 -0.74804 -0.71024 -0.69734 -0.62735 -0.61131 -0.60388 -0.57347 -0.52687 -0.49478 -0.48464 -0.45516 -0.43559 -0.42961 -0.42552 -0.41488 -0.41099 -0.39895 -0.39779 -0.38856 -0.37615 -0.36252 -0.35559 -0.35419 -0.35070 -0.34404 -0.34118 -0.32995 -0.32547 -0.30698 -0.29787 -0.28704 -0.27833 -0.27309 -0.26793 -0.26082 -0.25851 -0.24445 -0.22878 -0.07043 -0.05786 -0.05307 -0.03010 0.03363 0.05203 0.07939 0.09185 0.09706 0.10394 0.10607 0.11138 0.12675 0.12971 0.13662 0.15007 0.15427 0.15723 0.16072 0.16928 0.17000 0.17706 0.18596 0.19216 0.19539 0.20145 0.20948 0.22598 0.24054 0.24986 0.25206 0.25641 0.26563 0.26898 0.27207 0.27637 0.28623 0.29488 0.31348 0.31804 0.34438 0.35100 0.35684 0.36768 0.37339 0.38534 0.39543 0.41602 0.42672 0.44696 0.45998 0.47885 0.49648 0.51029 0.51638 0.53481 0.55357 0.56031 0.59828 0.60786 0.64036 0.69208 0.71626 0.72216 0.72601 0.73607 0.75686 0.78589 0.79177 0.80404 0.81882 0.84612 0.85342 0.86515 0.86873 0.87938 0.91289 0.92192 0.92598 0.94901 0.98587 0.99441 1.01554 1.03666 1.04983 1.05906 1.07463 1.08186 1.08782 1.09221 1.11359 1.12161 1.12936 1.14241 1.19897 1.23707 1.24661 1.27050 1.35618 1.42154 1.67238 1.69764 1.74877 1.75466 5.88222 5.89611 5.90586 5.91402 5.93077 5.93177 8.65670 8.74871 22.35291 22.47658 22.48374 22.49561 22.52392 22.60600 22.61131 22.62402 22.66365 41.49993 41.50366 41.54405 41.56023 217.53738 217.62931 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 Cl Cl O O O O C C C C C C C C C H H H H H H H H H H H H H H 0.053328 0.013545 -0.256202 -0.273557 -0.200773 -0.197573 0.081207 -0.637418 -0.673047 0.251558 0.260100 -0.256136 -0.261561 -0.665242 -0.660086 0.355753 0.246244 0.223066 0.258358 0.223671 0.240938 0.237815 0.225273 0.217393 0.257285 0.227290 0.217336 0.234060 0.257376 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 Cl Cl O O O O C C C C C C C C C 0.053328 0.013545 -0.256202 -0.273557 -0.200773 -0.197573 0.081207 -0.281665 0.054621 0.251558 0.260100 0.208474 0.201527 0.036726 0.048686 0.00000 -3.83496853e-01 -3.50914921e-01 1.18004842e+00 1.56429029e+02 7.41619409e-01 1.13543501e+02 8.99576925e+00 -6.39868743e-02 1.14267273e+02 -10.7070 -5.0749 -0.0016 -0.0015 -0.0009 7.4565 11.1929 32.6447 50.7701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6268 32.5923 50.7206 53.8777 70.2192 88.1590 99.0763 118.8069 145.9337 158.9235 193.5728 210.1098 220.1575 238.9364 244.8933 253.0587 272.1134 294.4597 319.7579 328.3741 350.6828 418.1685 446.7401 490.0776 513.2170 617.3352 674.9645 697.8236 724.3826 737.5522 754.5413 794.1026 816.9706 817.7701 835.6127 903.5081 952.3172 1006.2934 1007.8252 1057.5144 1071.3732 1098.2756 1099.0757 1127.7978 1157.0863 1158.3384 1167.0807 1177.7425 1206.3331 1274.8921 1276.7689 1284.1493 1352.2253 1353.7034 1393.2904 1394.1942 1397.3201 1457.6339 1459.0596 1462.5477 1464.5711 1467.5587 1472.9054 1484.0345 1485.0030 1631.9901 1658.3437 2995.3336 2997.3170 3009.1494 3033.1125 3033.2765 3090.3888 3093.4034 3097.4566 3098.2199 3110.7063 3123.0506 3123.7504 3132.8168 3149.4395 4.7748 3.5549 4.0018 5.3251 4.5506 4.4298 5.8566 3.8391 5.3132 6.4485 1.5689 1.5433 3.5066 2.4759 1.5668 1.6199 5.2079 3.0812 3.3742 4.4949 9.4809 3.4216 3.3243 6.0196 6.7471 5.8059 7.0582 5.7105 4.9773 4.4639 2.9048 2.9652 1.5519 1.5036 3.4240 2.4120 1.9519 2.5259 2.5605 2.9306 5.8666 2.1323 2.1621 3.1313 1.6915 1.7212 1.6188 2.9893 1.6590 1.1265 1.1198 1.5542 1.2630 1.2752 1.2015 1.1993 1.2253 1.0914 1.0799 1.0528 1.0454 1.0528 1.0530 1.0528 1.0515 10.5136 10.7439 1.0362 1.0363 1.0354 1.0595 1.0596 1.0975 1.0976 1.1032 1.1035 1.1007 1.1062 1.1061 1.1004 1.0884 0.0001 0.0022 0.0061 0.0091 0.0132 0.0203 0.0339 0.0319 0.0667 0.0960 0.0346 0.0401 0.1001 0.0833 0.0554 0.0611 0.2272 0.1574 0.2033 0.2856 0.6870 0.3525 0.3909 0.8518 1.0471 1.3036 1.8946 1.6384 1.5388 1.4307 0.9744 1.1017 0.6103 0.5924 1.4086 1.1601 1.0430 1.5070 1.5323 1.9310 3.9675 1.5154 1.5388 2.3466 1.3343 1.3606 1.2991 2.4430 1.4224 1.0788 1.0756 1.5101 1.3607 1.3768 1.3742 1.3735 1.4096 1.3662 1.3545 1.3269 1.3211 1.3360 1.3459 1.3661 1.3662 16.4982 17.4085 5.4776 5.4855 5.5239 5.7428 5.7439 6.1756 6.1882 6.2361 6.2411 6.2755 6.3568 6.3591 6.3631 6.3609 1.5723 1.0483 0.8745 0.9990 1.0667 0.4662 1.3113 0.7284 0.8892 0.1659 3.6266 0.4443 0.9359 1.0634 0.2467 0.4699 1.6741 9.8505 13.2434 2.7472 5.5606 3.1954 2.3555 26.2600 10.7681 43.6906 43.8026 13.6392 9.3721 23.6442 25.1876 8.9878 10.2099 1.6665 3.8082 12.5561 31.3682 30.7369 22.1675 547.6180 81.8732 15.2138 4.2819 46.4910 32.2395 7.0810 61.3898 18.9202 130.2706 1.5919 4.4162 27.5709 1.0256 0.2345 28.1362 14.3350 24.9567 10.4149 18.4559 11.6399 13.8630 16.7244 27.7779 18.0220 15.4994 125.1308 173.7618 17.0242 13.9393 13.5438 25.6125 33.1271 33.1599 31.9099 1.1807 0.7534 15.0768 27.9840 26.1060 6.5413 0.6397 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 0.01 0.00 -0.03 0.06 -0.07 -0.06 -0.11 -0.02 0.03 -0.07 0.05 0.11 0.21 -0.01 0.06 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