Gaussian 09 GINC-KIMIK2104 CBGUSER 000148415 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 303.0533999999998 0 1 AuxInfo=1/0/N:19,20,15,16,11,12,17,18,7,8,13,14,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s8;s7;s8;s1s9;s2s10s13;s11;s12s15;s3s5;s4s6;s17;s18;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2858.inp" -scrdir="/scratch/" chk=000148415.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148415 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 3 3 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 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 1 2 3 3 4 4 5 6 7 7 7 8 8 9 10 11 11 12 12 13 15 15 16 17 18 19 19 19 20 20 20 13 14 9 17 10 18 17 18 8 9 11 10 12 13 14 15 21 16 22 14 16 23 24 19 20 25 26 27 28 29 30 1.7365 1.7365 1.3688 1.4016 1.3688 1.4014 1.2239 1.2239 1.4152 1.4044 1.4044 1.4045 1.4043 1.3952 1.3952 1.3951 1.0875 1.3951 1.0876 1.3918 1.3918 1.0863 1.0861 1.5 1.5 1.0927 1.0937 1.0927 1.0928 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 8 8 9 7 7 10 3 3 7 4 4 8 7 7 15 8 8 16 1 1 9 2 2 10 11 11 16 12 12 15 3 3 5 4 4 6 17 17 17 25 25 26 18 18 18 28 28 29 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 9 11 11 10 12 12 7 13 13 8 14 14 15 21 21 16 22 22 9 14 14 10 13 13 16 23 23 15 24 24 5 19 19 6 20 20 25 26 27 26 27 27 28 29 30 29 30 30 113.8301 113.8323 119.2875 119.2745 121.438 119.2595 119.2773 121.4632 119.8009 119.5172 120.6819 119.7965 119.5113 120.6922 120.6795 121.4852 117.8346 120.6848 121.4835 117.831 118.7599 121.2024 120.0377 118.7575 121.2013 120.0412 120.0418 119.9604 119.9978 120.0422 119.9672 119.9906 126.0383 109.7411 124.2205 126.0383 109.7447 124.217 109.7295 109.3659 109.7277 108.6348 110.6822 108.6711 109.7347 109.3661 109.7284 108.6337 110.6782 108.67 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 18 18 10 10 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 3 3 7 7 4 4 8 8 7 7 21 21 8 8 22 22 1 1 9 9 11 11 23 23 3 3 3 5 5 5 4 4 4 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 9 9 17 17 10 10 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 7 13 5 19 8 14 6 20 10 12 10 12 3 13 3 13 15 21 15 21 4 14 4 14 16 22 16 22 1 14 1 14 2 13 2 13 16 23 16 23 15 24 15 24 2 10 2 10 12 24 12 24 25 26 27 25 26 27 28 29 30 28 29 30 -90.0049 90.0027 -0.1068 -179.9975 89.9972 -90.0439 -0.1064 -179.9964 -0.0109 179.986 -179.9914 0.0055 -179.977 0.0153 0.0031 179.9953 -0.0198 179.6665 -179.9999 -0.3135 179.9454 -0.013 -0.0514 179.9901 0.0091 -179.6757 -179.9941 0.3211 -0.0046 179.9967 -179.9969 0.0044 0.0311 -179.9256 179.9896 0.0329 0.0195 179.9207 -179.678 0.2232 -0.0096 -179.9171 179.6865 -0.221 0.0172 179.9729 -179.9841 -0.0285 -0.0047 179.9028 -179.9058 0.0016 -60.6517 -179.7215 61.1654 119.4551 0.3853 -118.7277 -60.6271 -179.6988 61.1888 119.4805 0.4088 -118.7036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 11026 NPrTT= 55726 LenC2= 9574 LenP2D= 30351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.04D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00541 0.00766 0.01671 0.01806 0.01977 0.01981 0.01997 0.02072 0.02092 0.02094 0.02102 0.02103 0.02116 0.02162 0.02165 0.02167 0.02180 0.02183 0.02292 0.03088 0.04148 0.04498 0.07159 0.07312 0.07349 0.07584 0.14076 0.15779 0.16000 0.16000 0.16000 0.16001 0.16056 0.16089 0.16537 0.16648 0.17523 0.22000 0.22564 0.24494 0.24570 0.24952 0.24972 0.24992 0.24999 0.25000 0.25000 0.25002 0.25014 0.25215 0.25447 0.28546 0.30647 0.31833 0.32378 0.32439 0.34377 0.34384 0.34462 0.34500 0.34523 0.34586 0.35094 0.35114 0.35255 0.35300 0.37416 0.38895 0.41414 0.42070 0.43847 0.44417 0.45377 0.45754 0.45798 0.45874 0.46401 0.47911 0.48589 0.51219 0.51908 0.91296 0.93684 RFO step: Lambda=-6.38478054D-08. 1 2 3 0.00163821 0.00000303 0.00000000 0.00000295 0.00000033 0.00000033 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 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 D59 D60 D61 D62 D63 D64 3.40539 3.40539 2.68050 2.72210 2.68050 2.72211 2.33995 2.33994 2.73130 2.70761 2.70598 2.70760 2.70598 2.63999 2.64003 2.63765 2.06636 2.63765 2.06636 2.69912 2.70358 2.06917 2.06917 2.84875 2.84875 2.08326 2.07727 2.08775 2.08774 2.07726 2.08328 2.07471 2.07473 2.07395 2.08137 2.12786 2.07395 2.08138 2.12785 2.06831 2.09846 2.11408 2.06825 2.09852 2.11407 2.09978 2.07397 2.10940 2.09978 2.07397 2.10941 2.08784 2.10012 2.09513 2.08787 2.10009 2.09513 2.10203 2.09385 2.08731 2.10202 2.09385 2.08731 2.14274 1.89787 2.24256 2.14275 1.89785 2.24257 1.93261 1.91703 1.90407 1.92774 1.87310 1.90854 1.90411 1.91703 1.93258 1.90858 1.87309 1.92771 -1.85588 1.35833 0.11378 -3.02119 1.85578 -1.35842 -0.11396 3.02117 -0.00002 -3.13938 3.13937 0.00001 -3.07598 -0.00769 0.06787 3.13617 -0.00495 3.12902 3.13437 -0.01485 3.07603 0.00772 -0.06786 -3.13617 0.00493 -3.12904 -3.13435 0.01486 -0.05188 3.07483 -3.11892 0.00778 0.05177 -3.07485 3.11881 -0.00781 0.00499 -3.13925 -3.12881 0.01013 -0.00500 3.13926 3.12881 -0.01012 0.00009 3.12661 -3.12651 0.00001 0.00001 3.13895 -3.13894 0.00000 -0.81441 -2.94820 1.24329 2.33430 0.20051 -1.89119 -1.24243 2.94898 0.81526 1.89222 -0.19956 -2.33328 -0.00001 -0.00001 -0.00004 0.00010 -0.00004 0.00010 -0.00004 -0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00000 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 -0.00002 -0.00002 0.00010 0.00030 0.00010 0.00030 -0.00003 -0.00003 0.00007 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00007 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 0.00003 0.00001 0.00001 0.00003 -0.00005 -0.00010 -0.00010 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00009 -0.00015 0.00006 0.00006 -0.00011 0.00006 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00007 -0.00008 0.00016 -0.00006 -0.00009 0.00015 0.00006 0.00001 -0.00014 0.00014 0.00008 -0.00014 -0.00014 -0.00001 0.00007 -0.00015 0.00008 0.00015 0.00062 0.00060 -0.00013 0.00023 -0.00068 -0.00067 -0.00005 -0.00033 -0.00001 -0.00013 0.00013 0.00001 0.00000 0.00000 -0.00015 -0.00014 0.00005 0.00007 0.00019 0.00021 0.00002 0.00001 0.00014 0.00013 -0.00006 -0.00008 -0.00018 -0.00021 -0.00011 0.00002 -0.00013 0.00001 0.00006 -0.00002 0.00008 0.00000 -0.00006 -0.00006 -0.00008 -0.00007 0.00005 0.00006 0.00008 0.00008 0.00004 0.00013 -0.00009 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00278 0.00256 0.00282 0.00317 0.00295 0.00321 -0.00302 -0.00274 -0.00297 -0.00331 -0.00303 -0.00326 -0.00006 -0.00006 -0.00014 0.00009 -0.00015 0.00009 -0.00005 -0.00005 0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00005 -0.00004 0.00004 0.00000 0.00005 -0.00001 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00008 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00006 0.00011 -0.00005 0.00008 -0.00005 -0.00003 0.00003 0.00003 -0.00006 0.00004 0.00003 -0.00007 0.00004 -0.00006 0.00001 -0.00005 0.00002 0.00003 -0.00002 -0.00004 0.00006 -0.00001 -0.00004 0.00006 0.00000 -0.00006 0.00006 -0.00003 -0.00004 0.00007 -0.00002 0.00004 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00010 0.00008 0.00043 0.00025 0.00027 0.00027 0.00011 0.00011 0.00006 0.00002 0.00001 -0.00003 -0.00008 -0.00006 -0.00003 0.00000 0.00004 0.00003 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00021 0.00004 0.00019 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00007 0.00000 -0.00006 0.00003 0.00006 0.00000 0.00003 -0.00018 -0.00015 -0.00001 0.00002 -0.00002 -0.00005 0.00003 0.00000 0.00073 0.00071 0.00074 0.00053 0.00051 0.00054 -0.00074 -0.00072 -0.00075 -0.00075 -0.00072 -0.00075 -0.00008 -0.00008 -0.00004 0.00039 -0.00005 0.00039 -0.00008 -0.00008 0.00008 -0.00003 -0.00004 -0.00001 -0.00003 0.00007 0.00000 0.00003 0.00001 0.00003 0.00001 0.00008 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00003 0.00001 0.00001 0.00004 -0.00006 -0.00002 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00004 0.00002 0.00013 -0.00016 0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00001 -0.00004 0.00006 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00008 0.00010 -0.00001 -0.00008 0.00009 -0.00007 -0.00014 0.00022 -0.00009 -0.00013 0.00022 0.00003 0.00004 -0.00015 0.00015 0.00010 -0.00018 -0.00015 0.00004 0.00004 -0.00019 0.00010 0.00016 0.00072 0.00068 0.00030 0.00048 -0.00042 -0.00039 0.00005 -0.00022 0.00005 -0.00011 0.00013 -0.00002 -0.00009 -0.00005 -0.00017 -0.00014 0.00009 0.00010 0.00018 0.00019 0.00000 -0.00001 0.00016 0.00015 -0.00006 -0.00006 -0.00023 -0.00022 0.00010 0.00006 0.00006 0.00002 0.00007 -0.00005 0.00010 -0.00002 -0.00007 -0.00012 -0.00008 -0.00013 0.00009 0.00012 0.00008 0.00011 -0.00014 -0.00002 -0.00010 0.00001 -0.00002 -0.00005 0.00004 0.00000 0.00351 0.00327 0.00356 0.00371 0.00347 0.00376 -0.00376 -0.00346 -0.00372 -0.00406 -0.00376 -0.00401 3.40531 3.40531 2.68047 2.72249 2.68046 2.72249 2.33987 2.33986 2.73138 2.70758 2.70595 2.70759 2.70595 2.64006 2.64003 2.63769 2.06637 2.63769 2.06637 2.69920 2.70355 2.06917 2.06917 2.84874 2.84874 2.08320 2.07730 2.08776 2.08775 2.07730 2.08321 2.07469 2.07468 2.07395 2.08135 2.12789 2.07395 2.08134 2.12789 2.06834 2.09841 2.11410 2.06838 2.09836 2.11410 2.09982 2.07397 2.10937 2.09982 2.07397 2.10937 2.08790 2.10008 2.09511 2.08786 2.10011 2.09511 2.10201 2.09377 2.08740 2.10201 2.09377 2.08740 2.14266 1.89772 2.24278 2.14265 1.89772 2.24279 1.93264 1.91707 1.90392 1.92790 1.87320 1.90835 1.90395 1.91707 1.93262 1.90839 1.87318 1.92787 -1.85516 1.35902 0.11408 -3.02071 1.85537 -1.35881 -0.11390 3.02095 0.00003 -3.13949 3.13950 -0.00001 -3.07607 -0.00774 0.06770 3.13603 -0.00486 3.12911 3.13455 -0.01466 3.07603 0.00771 -0.06770 -3.13602 0.00487 -3.12909 -3.13458 0.01464 -0.05178 3.07489 -3.11886 0.00781 0.05183 -3.07490 3.11891 -0.00782 0.00492 -3.13937 -3.12889 0.01000 -0.00492 3.13937 3.12889 -0.01001 -0.00004 3.12658 -3.12661 0.00002 -0.00001 3.13890 -3.13891 0.00000 -0.81090 -2.94492 1.24685 2.33800 0.20398 -1.88743 -1.24619 2.94551 0.81154 1.88816 -0.20332 -2.33729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000016 0.006822 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.736866e-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 1 2 3 3 4 4 5 6 7 7 7 8 8 9 10 11 11 12 12 13 15 15 16 17 18 19 19 19 20 20 20 13 14 9 17 10 18 17 18 8 9 11 10 12 13 14 15 21 16 22 14 16 23 24 19 20 25 26 27 28 29 30 1.8021 1.8021 1.4185 1.4405 1.4185 1.4405 1.2382 1.2382 1.4453 1.4328 1.4319 1.4328 1.4319 1.397 1.397 1.3958 1.0935 1.3958 1.0935 1.4283 1.4307 1.095 1.095 1.5075 1.5075 1.1024 1.0992 1.1048 1.1048 1.0992 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 8 8 9 7 7 10 3 3 7 4 4 8 7 7 15 8 8 16 1 1 9 2 2 10 11 11 16 12 12 15 3 3 5 4 4 6 17 17 17 25 25 26 18 18 18 28 28 29 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 9 11 11 10 12 12 7 13 13 8 14 14 15 21 21 16 22 22 9 14 14 10 13 13 16 23 23 15 24 24 5 19 19 6 20 20 25 26 27 26 27 27 28 29 30 29 30 30 118.872 118.8733 118.8288 119.2535 121.9176 118.8288 119.2542 121.9169 118.5054 120.2326 121.1279 118.5018 120.2366 121.1276 120.3086 118.83 120.86 120.3084 118.8299 120.8602 119.6244 120.3279 120.0421 119.6261 120.3264 120.0419 120.4372 119.9687 119.5939 120.4369 119.9688 119.5941 122.7697 108.7398 128.4892 122.7703 108.7386 128.4899 110.7305 109.8378 109.0952 110.4516 107.3207 109.3512 109.0974 109.8377 110.7289 109.3537 107.3201 110.4494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 9 9 18 18 10 10 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 3 3 7 7 4 4 8 8 7 7 21 21 8 8 22 22 1 1 9 9 11 11 23 23 3 3 3 5 5 5 4 4 4 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 9 9 17 17 10 10 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 7 13 5 19 8 14 6 20 10 12 10 12 3 13 3 13 15 21 15 21 4 14 4 14 16 22 16 22 1 14 1 14 2 13 2 13 16 23 16 23 15 24 15 24 2 10 2 10 12 24 12 24 25 26 27 25 26 27 28 29 30 28 29 -106.3339 77.8268 6.5189 -173.1016 106.3285 -77.8318 -6.5292 173.1003 -0.0012 -179.8731 179.8726 0.0008 -176.2408 -0.4404 3.8889 179.6893 -0.2834 179.2795 179.5864 -0.8508 176.2435 0.4424 -3.8882 -179.6893 0.2825 -179.2807 -179.5852 0.8516 -2.9726 176.1745 -178.7011 0.446 2.9661 -176.1761 178.6948 -0.4474 0.2862 -179.8657 -179.2677 0.5803 -0.2865 179.8662 179.2677 -0.5796 0.0054 179.1415 -179.1356 0.0005 0.0005 179.8484 -179.8482 -0.0003 -46.6623 -168.9191 71.2351 133.7454 11.4885 -108.3572 -71.186 168.9639 46.711 108.4159 -11.4341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.0533999999998 AuxInfo=1/0/N:19,20,15,16,11,12,17,18,7,8,13,14,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s8;s7;s8;s1s9;s2s10s13;s11;s12s15;s3s5;s4s6;s17;s18;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.191000 0.000000 2.923918 5.116915 0.000000 5.116859 2.923730 5.526100 0.000000 3.729616 5.589220 2.341067 5.957993 0.000000 5.592519 3.732845 5.958718 2.340968 5.432701 0.000000 4.017529 4.544821 2.399297 3.684617 3.323164 4.326955 0.000000 4.545144 4.017635 3.684829 2.399306 4.327921 3.321643 1.415200 0.000000 2.700657 4.023935 1.368753 4.157423 2.687457 4.730390 1.404425 2.433060 0.000000 4.023971 2.700622 4.157416 1.368762 4.729503 2.687383 2.432766 1.404487 2.788700 0.000000 5.147072 5.949047 2.817224 4.832095 3.645995 5.331439 1.404447 2.432917 2.449987 3.712102 0.000000 5.949176 5.147235 4.831966 2.817626 5.332928 3.642903 2.432790 1.404259 3.712117 2.450179 2.788700 0.000000 1.736498 2.730680 2.387879 3.659644 3.313696 4.307881 2.432870 2.808890 1.395237 2.414145 3.723924 4.213076 0.000000 2.730696 1.736497 3.659656 2.387814 4.305591 3.315556 2.808569 2.433047 2.414104 1.395235 4.212947 3.724070 1.391800 0.000000 6.414275 6.751642 4.212221 5.043525 4.799588 5.528755 2.432768 2.808529 3.723802 4.212943 1.395132 2.414063 4.865584 5.060749 0.000000 6.751660 6.414374 5.043239 4.212617 5.531348 4.796294 2.808510 2.432665 4.212867 3.723951 2.414062 1.395127 5.060782 4.865653 1.391800 0.000000 3.436321 5.749537 1.401570 6.226273 1.223865 6.138588 3.172059 4.414438 2.321218 4.894768 3.387752 5.481641 3.161519 4.388930 4.699632 5.599591 0.000000 5.750258 3.436507 6.226611 1.401429 6.138253 1.223898 4.414355 3.171922 4.895203 2.321136 5.481818 3.387598 4.389548 3.161736 5.599678 4.699597 6.660100 0.000000 4.347286 7.049541 2.373755 7.679320 2.410970 7.632365 4.462838 5.794550 3.626877 6.330037 4.394293 6.798952 4.451769 5.766316 5.660585 6.743565 1.500023 8.156915 0.000000 7.050013 4.347352 7.679518 2.373645 7.631988 2.410905 5.794384 4.462644 6.330296 3.626789 6.799097 4.394255 5.766697 4.451862 6.743709 5.660670 8.156834 1.499963 9.652200 0.000000 5.260043 6.595625 2.520072 5.811516 3.440277 6.226846 2.179593 3.431188 2.718487 4.607436 1.087529 3.875639 4.107837 4.876537 2.132130 3.384117 2.945081 6.459268 3.640709 7.819907 0.000000 6.595942 5.260409 5.811545 2.520671 6.228017 3.436572 3.431136 2.179475 4.607598 2.718837 3.875721 1.087613 4.876842 4.108174 3.384169 2.132155 6.459118 2.944715 7.819813 3.640518 4.962200 0.000000 7.300318 7.823220 4.856195 6.105768 5.379314 6.508496 3.415110 3.894796 4.601079 5.299201 2.154075 3.398588 5.831666 6.120254 1.086268 2.151476 5.227270 6.620290 5.973290 7.720116 2.445494 4.275138 0.000000 7.823121 7.300413 6.105287 4.856662 6.511096 5.375461 3.894625 3.414879 5.298973 4.601200 3.398398 2.154017 6.120180 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4.388350 8.473755 6.803224 10.470215 10.562169 10.299704 0.000000 7.668430 5.021702 8.315266 3.314211 7.979936 2.550971 6.478535 5.203598 7.003344 4.437916 7.432739 5.088705 6.449657 5.191113 7.342172 6.265714 8.638593 2.129365 10.137876 1.093741 8.433755 4.347670 8.277893 6.514916 10.578545 10.524007 10.561166 1.775991 0.000000 7.669852 5.084426 8.004972 2.641281 8.109470 3.101727 5.921021 4.520502 6.650077 3.925061 6.780778 4.142690 6.252945 4.971562 6.525696 5.310608 8.565668 2.133187 10.046528 1.092721 7.846102 3.207010 7.442191 5.457188 10.332603 10.577547 10.472950 1.797622 1.776369 0.000000 0.3904084 0.2545006 0.1748786 -18.77870 -10.04667 -10.04666 -9.98767 -9.98764 -9.98425 -9.98388 -9.93775 -9.93745 -9.92042 -9.92040 -9.91924 -9.91886 -9.91218 -9.91217 -9.20514 -9.20509 -7.03103 -7.03102 -7.01698 -7.01697 -7.01608 -7.01607 -1.05703 -1.05660 -0.97651 -0.97605 -0.86364 -0.82048 -0.80973 -0.76219 -0.74000 -0.70881 -0.70130 -0.69071 -0.66391 -0.62028 -0.58467 -0.58268 -0.56681 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1.17432 0.81398 0.75133 0.54903 0.95571 0.91926 0.76336 0.19626 0.02839 0.23475 1.17428 0.81382 0.73308 0.72021 0.91030 0.84008 0.86979 0.14191 0.00668 0.24737 1.17428 0.81382 0.73309 0.72018 0.91038 0.84000 0.86982 0.14219 0.00648 0.24739 1.17437 0.81409 0.75580 0.52301 0.93013 0.94514 0.75196 0.00298 0.11808 0.23658 1.17437 0.81409 0.75582 0.52294 0.93016 0.94517 0.75197 0.00308 0.11807 0.23659 1.17464 0.81398 0.81248 0.22501 0.92347 0.71982 0.80179 0.06597 0.15329 0.07717 1.17464 0.81398 0.81248 0.22493 0.92346 0.71980 0.80189 0.06600 0.15337 0.07709 1.17413 0.81430 0.72846 0.70836 0.85651 0.94451 0.96403 0.13808 0.20898 0.21992 1.17413 0.81430 0.72845 0.70835 0.85654 0.94445 0.96407 0.13809 0.20891 0.22003 0.51810 0.22570 0.51807 0.22582 0.51963 0.23933 0.51970 0.23919 0.50748 0.24780 0.50741 0.23952 0.50627 0.23693 0.50629 0.23708 0.50741 0.23947 0.50744 0.24773 0.0003 -2.9837 -1.9546 3.5669 -97.6216 -119.0051 -141.8431 -0.0131 0.0092 -0.9858 21.8684 0.4848 -22.3531 -0.0131 0.0092 -0.9858 -0.0234 -155.5543 6.9343 -0.0329 -38.5239 24.4651 0.0107 -36.0627 9.3205 -0.0456 -3792.1944 -2656.6428 -637.6561 -0.0350 0.1639 0.1094 80.5997 0.0935 68.4371 -1160.5432 -928.5661 -611.2948 31.3537 -0.0731 -0.2084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0533999999998 AuxInfo=1/0/N:19,20,15,16,11,12,17,18,7,8,13,14,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s8;s7;s8;s1s9;s2s10s13;s11;s12s15;s3s5;s4s6;s17;s18;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.248159 0.000000 3.022171 5.245549 0.000000 5.245641 3.022318 5.659299 0.000000 3.531789 5.698019 2.353525 6.354009 0.000000 5.698305 3.532369 6.354084 2.353534 6.155322 0.000000 4.119662 4.654717 2.450476 3.766191 3.660236 4.721556 0.000000 4.654720 4.119684 3.766224 2.450426 4.721633 3.660125 1.445340 0.000000 2.772715 4.107416 1.418462 4.244000 2.805798 5.027406 1.432805 2.477716 0.000000 4.107446 2.772755 4.244000 1.418461 5.027337 2.805849 2.477712 1.432799 2.827118 0.000000 5.272973 6.086455 2.868207 4.932137 4.055018 5.826845 1.431945 2.482386 2.504567 3.783589 0.000000 6.086457 5.272999 4.932194 2.868107 5.827009 4.054737 2.482394 1.431943 3.783599 2.504552 2.844863 0.000000 1.802054 2.808332 2.441159 3.747375 3.326095 4.456054 2.464574 2.852814 1.397024 2.447394 3.780814 4.284615 0.000000 2.808352 1.802055 3.747331 2.441223 4.455842 3.326350 2.852811 2.464581 2.447381 1.397043 4.284613 3.780817 1.428312 0.000000 6.536026 6.882359 4.263584 5.125807 5.276948 6.053848 2.452751 2.843196 3.773130 4.275637 1.395787 2.453219 4.917300 5.120868 0.000000 6.882354 6.536047 5.125893 4.263484 6.054119 5.276620 2.843207 2.452748 4.275653 3.773116 2.453224 1.395786 5.120871 4.917303 1.430675 0.000000 3.351565 5.881597 1.440474 6.540268 1.238246 6.767659 3.449283 4.721449 2.461746 5.137320 3.717877 5.855092 3.216180 4.540467 5.058735 5.989978 0.000000 5.881756 3.351912 6.540293 1.440478 6.767603 1.238244 4.721399 3.449212 5.137344 2.461765 5.854994 3.717704 4.540571 3.216314 5.989820 5.058542 7.191756 0.000000 4.233197 7.123088 2.396410 7.932360 2.475737 8.265661 4.690077 6.049797 3.729917 6.517397 4.703256 7.131907 4.471994 5.867698 6.014981 7.115830 1.507494 8.656544 0.000000 7.123249 4.233497 7.932367 2.396395 8.265591 2.475740 6.049735 4.689995 6.517403 3.729912 7.131794 4.703073 5.867779 4.472093 7.115654 6.014770 8.656528 1.507492 10.103662 0.000000 5.336032 6.694538 2.510566 5.897269 3.744983 6.707758 2.180878 3.468227 2.729045 4.655381 1.093471 3.938265 4.120579 4.915881 2.170174 3.450836 3.201066 6.814084 3.917955 8.135504 0.000000 6.694543 5.336060 5.897314 2.510444 6.707885 3.744652 3.468233 2.180877 4.655386 2.729025 3.938266 1.093472 4.915879 4.120577 3.450836 2.170177 6.814162 3.200848 8.135598 3.917722 5.031614 0.000000 7.433763 7.963729 4.913166 6.193158 5.866985 7.062602 3.446384 3.938077 4.662737 5.370583 2.161949 3.438136 5.894379 6.191273 1.094956 2.189296 5.595456 7.026631 6.364395 8.116922 2.503671 4.348406 0.000000 7.963725 7.433789 6.193247 4.913058 7.062899 5.866601 3.938087 3.446382 5.370598 4.662724 3.438140 2.161950 6.191276 5.894383 2.189297 1.094956 7.026803 5.595232 8.117115 6.364144 4.348405 2.503677 2.512165 0.000000 4.923393 7.679440 2.562286 8.190391 3.241064 8.736474 4.693583 6.122529 3.960362 6.776137 4.428052 7.073117 4.923417 6.285983 5.660107 6.880090 2.159717 9.031545 1.102416 10.452646 3.491570 8.123807 5.866898 7.828420 0.000000 4.956638 7.836724 3.345073 8.682498 2.659528 8.769068 5.478071 6.812087 4.578867 7.282544 5.418675 7.850654 5.276170 6.636266 6.661860 7.785195 2.146061 9.283614 1.099244 10.761944 4.610572 8.850620 6.935784 8.752250 1.808458 0.000000 3.872357 6.989586 2.733367 8.152595 3.103854 8.590666 5.175751 6.469530 4.022370 6.756457 5.383619 7.657581 4.501154 5.928682 6.744440 7.771809 2.140742 8.919159 1.104790 10.321979 4.672649 8.618802 7.168796 8.807882 1.777946 1.798255 0.000000 6.989715 3.872626 8.152381 2.732955 8.590539 3.104200 6.469168 5.175319 6.756239 4.022053 7.657144 5.383027 5.928605 4.501068 7.771262 6.743825 8.919020 2.140766 10.321836 1.104787 8.618408 4.671972 8.807313 7.168122 10.706388 11.021754 10.424064 0.000000 7.836630 4.956590 8.682514 3.345123 8.768979 2.659462 6.812172 5.478188 7.282562 4.578902 7.850779 5.418864 6.636233 5.276131 7.785372 6.662070 9.283585 2.146057 10.761919 1.099241 8.850731 4.610788 8.752443 6.936034 11.161181 11.343495 11.021755 1.798278 0.000000 7.679934 4.924078 8.190593 2.562580 8.736485 3.240825 6.122584 4.693612 6.776338 3.960602 7.073038 4.427836 6.286338 4.923829 6.879857 5.659789 9.031664 2.159701 10.452811 1.102422 8.123760 3.491251 7.828131 5.866455 10.693568 11.161266 10.706835 1.777941 1.808436 0.000000 0.3852992 0.2344402 0.1608296 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= 226 226 226 226 226 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 55726 LenC2= 9475 LenP2D= 29826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.23D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1758.83553161487 -1758.57526033574 0.260271279123 -1759.08495543171 -0.509695095967 -1759.03292670175 0.052028729961 -1759.22019027103 -0.187263569283 -1759.27012288466 -0.049932613624 -1759.27264005471 -0.002517170054 -1759.27300043042 -0.000360375709 -1759.27303488484 -0.000034454415 -1759.27303718002 -0.000002295187 -1759.27317634518 -0.000139165154 -1759.27317673870 -0.000000393519 -1759.27317656236 0.000000176340 -1759.27317687107 -0.000000308716 -1759.27317690813 -0.000000037060 -1759.27317690888 -0.000000000746 -1759.27317690902 -0.000000000139 -1759.27317690903 -0.000000000012 -1759.27317690895 0.000000000077 -1759.27317690904 -0.000000000084 -1759.27317691 20 1.754213169537e+03 -7.818569976879e+03 2.469346804491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907471. IVT= 189002 IEndB= 189002 NGot= 2818572288 MDV= 2427320726 LenX= 2427320726 LenY= 2427264589 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22087499e-04 -1.17387515e+00 -7.68996808e-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 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015468583 0.027650597 -0.001739434 -0.015458146 0.027665009 -0.001724816 0.020298339 -0.001814354 -0.005223982 -0.020275314 -0.001662758 -0.005260507 -0.024123993 0.000976594 0.017178594 0.024110626 0.001033076 0.017168590 0.007733401 -0.001667092 -0.001435165 -0.007590370 -0.001415384 -0.001421043 -0.031600112 0.014188357 -0.007119113 0.031576784 0.014060397 -0.007126261 0.009954561 -0.022039754 0.002019427 -0.010120518 -0.022134544 0.002007156 0.014725598 -0.020056764 -0.000184860 -0.014728728 -0.020062395 -0.000261849 0.023882439 0.002038784 -0.000127346 -0.023811460 0.002112768 -0.000115610 0.039399879 0.001603371 0.002730599 -0.039393918 0.001281484 0.002811639 0.001071428 0.000200704 0.004258466 -0.001123407 0.000692998 0.004189410 0.004425950 0.004097143 -0.000860515 -0.004370435 0.004096972 -0.000860661 0.003625052 -0.004643325 0.000390747 -0.003692587 -0.004724305 0.000399933 0.004422193 -0.003303026 -0.006778832 0.000722550 0.000318513 0.003957776 0.003727119 0.002402449 -0.007052992 -0.003720042 0.002271128 -0.007095749 -0.000725328 0.000227982 0.003967988 -0.004410145 -0.003394625 -0.006691591 0.039399879 0.012682664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1759.29554061687 -1759.29563256011 -0.000091943242 -1759.29562895461 0.000003605502 -1759.29583088014 -0.000201925537 -1759.29582991845 0.000000961697 -1759.29583132361 -0.000001405160 -1759.29583141051 -0.000000086904 -1759.29583146145 -0.000000050938 -1759.29583146174 -0.000000000289 -1759.29583146177 -0.000000000027 -1759.29583146187 -0.000000000100 -1759.29583146190 -0.000000000030 -1759.29583146 12 1.752834479172e+03 -7.728303811155e+03 2.425247660210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907471. IVT= 189002 IEndB= 189002 NGot= 2818572288 MDV= 2427320726 LenX= 2427320726 LenY= 2427264589 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97503 1.00943 1.09528 0.91995 1.79795 1.78663 1.80257 0.22739 0.22848 0.22749 0.86600 0.71947 0.91916 0.82806 0.63502 0.95895 0.74385 1.22400 0.97503 1.00944 1.09528 0.91995 1.79796 1.78662 1.80257 0.22739 0.22848 0.22749 0.86614 0.71933 0.91915 0.82825 0.63483 0.95895 1.13237 0.85930 0.94616 0.91056 1.00163 1.27739 1.14998 0.20541 0.46194 0.34882 1.13237 0.85930 0.94615 0.91056 1.00163 1.27738 1.15000 0.20541 0.46192 0.34884 1.13256 0.85910 0.98211 0.85261 1.27280 1.00968 1.08833 0.37510 0.36071 0.24582 1.13256 0.85910 0.98211 0.85261 1.27278 1.00971 1.08831 0.37511 0.36074 0.24579 1.17431 0.81378 0.75333 0.46439 0.91179 0.91571 0.79454 -0.31122 -0.06178 0.21603 1.17431 0.81378 0.75333 0.46438 0.91181 0.91570 0.79454 -0.31119 -0.06180 0.21604 1.17434 0.81383 0.76285 0.30943 0.75118 0.94482 0.85697 -0.03884 -0.11044 0.18399 1.17434 0.81383 0.76285 0.30943 0.75117 0.94482 0.85697 -0.03877 -0.11049 0.18399 1.17436 0.81401 0.75259 0.55651 0.95289 0.90854 0.75638 0.19074 0.04578 0.23687 1.17436 0.81401 0.75259 0.55651 0.95287 0.90855 0.75638 0.19072 0.04578 0.23686 1.17438 0.81387 0.73067 0.74719 0.88659 0.81642 0.86275 0.12282 -0.01208 0.25161 1.17438 0.81387 0.73067 0.74720 0.88666 0.81634 0.86275 0.12291 -0.01213 0.25162 1.17441 0.81413 0.75567 0.53525 0.91556 0.94153 0.74693 -0.00018 0.11201 0.24065 1.17441 0.81413 0.75567 0.53525 0.91557 0.94152 0.74693 -0.00010 0.11193 0.24065 1.17475 0.81399 0.81597 0.24575 0.89290 0.71015 0.80089 0.06810 0.15302 0.07136 1.17475 0.81399 0.81597 0.24575 0.89287 0.71014 0.80092 0.06811 0.15303 0.07134 1.17416 0.81433 0.72779 0.71339 0.85209 0.94290 0.95403 0.13419 0.21262 0.21516 1.17416 0.81433 0.72779 0.71339 0.85210 0.94290 0.95403 0.13420 0.21260 0.21517 0.51360 0.22324 0.51359 0.22324 0.51530 0.24912 0.51530 0.24912 0.50306 0.24581 0.50463 0.24417 0.50038 0.23815 0.50039 0.23814 0.50464 0.24416 0.50305 0.24582 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 Cl Cl O O O O C C C C C C C C C C C C C C H H H H H H H H H H 0.035307 0.035305 -0.293566 -0.293565 -0.178815 -0.178815 0.329101 0.329086 0.351870 0.351852 -0.388661 -0.388638 -0.394233 -0.394284 -0.235952 -0.235958 0.253124 0.253118 -0.740684 -0.740680 0.263166 0.263161 0.235581 0.235582 0.251131 0.251200 0.261469 0.261468 0.251202 0.251126 0.00000 -2.52623393e-04 -1.23189527e+00 -1.02217510e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -3.1312 -2.5981 4.0687 -93.3312 -119.2542 -143.4258 -0.0055 0.0030 -2.5048 25.3392 -0.5838 -24.7554 -0.0055 0.0030 -2.5048 -0.0215 -150.3017 -40.0546 -0.0239 -26.9600 -9.9291 -0.0061 -35.5958 -9.6798 -0.0028 -3983.6790 -2759.3808 -552.4821 0.0162 -0.0518 0.1868 -18.7609 -0.1469 -47.7689 -1261.5065 -1029.8556 -626.7634 -22.9078 -0.0335 0.0535 0 -1759.2958315 4.335E-9 3.41E-5 18.8390466,-0.4340237,-18.4050229,-0.0040951,0.0022061,-1.8622379 C01 [X(C14H10Cl2O4)] -0.0002526 -1.2318953 -1.0221751 @ -0.000014610 -0.000006128 0.000008130 0.000008078 -0.000010379 0.000012745 -0.000095721 -0.000016477 -0.000061069 0.000098572 0.000003259 -0.000063928 0.000000583 -0.000018587 -0.000042488 0.000002196 -0.000011453 -0.000044373 0.000038730 -0.000011882 0.000001399 -0.000032279 -0.000010667 0.000007646 0.000048741 -0.000019357 -0.000013099 -0.000044379 -0.000014070 -0.000011791 -0.000010398 0.000027992 -0.000012396 0.000010682 0.000026543 -0.000011868 0.000038026 0.000028363 0.000006586 -0.000048326 0.000020011 0.000002044 -0.000033427 -0.000018619 -0.000009265 0.000033422 -0.000018650 -0.000010917 0.000059829 0.000026878 0.000146523 -0.000059783 0.000015071 0.000146120 0.000001036 0.000005558 -0.000028830 -0.000002409 0.000010520 -0.000029407 0.000003380 -0.000000646 -0.000003072 -0.000001862 -0.000000946 -0.000003348 0.000010835 0.000006302 -0.000018251 -0.000010673 0.000006283 -0.000017977 -0.000006917 0.000000314 0.000004401 0.000003921 -0.000006523 0.000008194 -0.000001541 -0.000002392 0.000012521 0.000000963 -0.000003756 0.000012832 -0.000004250 -0.000007111 0.000009134 0.000007580 0.000000549 0.000003807 303.0533999999998 AuxInfo=1/0/N:19,20,15,16,11,12,17,18,7,8,13,14,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s8;s7;s8;s1s9;s2s10s13;s11;s12s15;s3s5;s4s6;s17;s18;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000148415 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.0533999999998 0 1 AuxInfo=1/0/N:19,20,15,16,11,12,17,18,7,8,13,14,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s8;s7;s8;s1s9;s2s10s13;s11;s12s15;s3s5;s4s6;s17;s18;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24684.inp" -scrdir="/scratch/" chk=000148415-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 000148415 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 3 3 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 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| 0.000146 0.000034 0.015175 0.004293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.071036e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.9258395777 236 544 236 80 80 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 30 30 30 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 0 303.0533999999998 AuxInfo=1/0/N:19,20,15,16,11,12,17,18,7,8,13,14,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s8;s7;s8;s1s9;s2s10s13;s11;s12s15;s3s5;s4s6;s17;s18;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.248159 0.000000 3.022171 5.245549 0.000000 5.245641 3.022319 5.659299 0.000000 3.531788 5.698019 2.353526 6.354009 0.000000 5.698305 3.532369 6.354085 2.353533 6.155322 0.000000 4.119662 4.654717 2.450477 3.766191 3.660237 4.721556 0.000000 4.654720 4.119685 3.766225 2.450426 4.721633 3.660125 1.445340 0.000000 2.772715 4.107416 1.418463 4.244000 2.805799 5.027406 1.432804 2.477716 0.000000 4.107445 2.772755 4.244000 1.418461 5.027337 2.805848 2.477712 1.432800 2.827117 0.000000 5.272972 6.086455 2.868207 4.932136 4.055018 5.826845 1.431945 2.482385 2.504567 3.783589 0.000000 6.086457 5.272999 4.932195 2.868107 5.827010 4.054737 2.482394 1.431943 3.783599 2.504553 2.844863 0.000000 1.802053 2.808332 2.441159 3.747375 3.326095 4.456054 2.464574 2.852815 1.397024 2.447394 3.780813 4.284615 0.000000 2.808352 1.802055 3.747332 2.441222 4.455843 3.326349 2.852810 2.464581 2.447381 1.397042 4.284612 3.780817 1.428312 0.000000 6.536026 6.882360 4.263584 5.125808 5.276948 6.053849 2.452752 2.843196 3.773130 4.275638 1.395787 2.453220 4.917300 5.120868 0.000000 6.882353 6.536047 5.125893 4.263484 6.054119 5.276620 2.843207 2.452748 4.275653 3.773116 2.453224 1.395786 5.120871 4.917303 1.430676 0.000000 3.351565 5.881597 1.440473 6.540267 1.238247 6.767659 3.449283 4.721449 2.461746 5.137319 3.717877 5.855093 3.216179 4.540467 5.058734 5.989978 0.000000 5.881756 3.351912 6.540294 1.440477 6.767603 1.238245 4.721398 3.449212 5.137344 2.461764 5.854993 3.717704 4.540571 3.216313 5.989820 5.058542 7.191756 0.000000 4.233197 7.123088 2.396410 7.932360 2.475737 8.265662 4.690078 6.049798 3.729918 6.517397 4.703256 7.131908 4.471995 5.867698 6.014981 7.115831 1.507494 8.656544 0.000000 7.123249 4.233497 7.932367 2.396395 8.265591 2.475741 6.049734 4.689995 6.517402 3.729912 7.131794 4.703073 5.867779 4.472092 7.115655 6.014770 8.656528 1.507492 10.103662 0.000000 5.336031 6.694538 2.510566 5.897269 3.744984 6.707758 2.180878 3.468227 2.729045 4.655381 1.093471 3.938265 4.120578 4.915881 2.170174 3.450837 3.201066 6.814084 3.917955 8.135504 0.000000 6.694542 5.336060 5.897314 2.510444 6.707885 3.744652 3.468233 2.180876 4.655385 2.729025 3.938266 1.093472 4.915879 4.120576 3.450837 2.170177 6.814161 3.200848 8.135598 3.917722 5.031614 0.000000 7.433763 7.963729 4.913166 6.193158 5.866986 7.062603 3.446385 3.938077 4.662738 5.370583 2.161950 3.438136 5.894379 6.191273 1.094955 2.189296 5.595456 7.026632 6.364396 8.116923 2.503671 4.348406 0.000000 7.963724 7.433789 6.193247 4.913057 7.062899 5.866601 3.938087 3.446381 5.370598 4.662724 3.438140 2.161949 6.191276 5.894383 2.189298 1.094955 7.026803 5.595232 8.117116 6.364144 4.348405 2.503677 2.512165 0.000000 4.923393 7.679440 2.562286 8.190391 3.241064 8.736475 4.693584 6.122530 3.960362 6.776137 4.428052 7.073117 4.923417 6.285983 5.660107 6.880091 2.159718 9.031546 1.102416 10.452646 3.491570 8.123807 5.866898 7.828421 0.000000 4.956638 7.836723 3.345073 8.682498 2.659529 8.769068 5.478071 6.812087 4.578868 7.282543 5.418676 7.850655 5.276170 6.636267 6.661860 7.785195 2.146062 9.283614 1.099243 10.761944 4.610572 8.850620 6.935785 8.752250 1.808457 0.000000 3.872357 6.989586 2.733366 8.152594 3.103853 8.590666 5.175751 6.469530 4.022370 6.756457 5.383619 7.657581 4.501153 5.928682 6.744439 7.771809 2.140741 8.919159 1.104789 10.321979 4.672648 8.618801 7.168796 8.807881 1.777945 1.798254 0.000000 6.989715 3.872627 8.152381 2.732954 8.590538 3.104199 6.469167 5.175318 6.756238 4.022053 7.657143 5.383026 5.928605 4.501067 7.771263 6.743824 8.919019 2.140765 10.321836 1.104786 8.618408 4.671972 8.807313 7.168121 10.706387 11.021754 10.424063 0.000000 7.836629 4.956590 8.682514 3.345122 8.768979 2.659462 6.812172 5.478187 7.282562 4.578902 7.850778 5.418863 6.636233 5.276130 7.785372 6.662069 9.283585 2.146056 10.761919 1.099241 8.850731 4.610787 8.752442 6.936033 11.161181 11.343494 11.021754 1.798278 0.000000 7.679933 4.924079 8.190593 2.562579 8.736485 3.240825 6.122583 4.693611 6.776337 3.960602 7.073037 4.427836 6.286338 4.923829 6.879857 5.659789 9.031663 2.159701 10.452811 1.102422 8.123760 3.491250 7.828130 5.866454 10.693568 11.161266 10.706834 1.777940 1.808436 0.000000 C14H10Cl2O4 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 0 303.0533999999998 AuxInfo=1/0/N:19,20,15,16,11,12,17,18,7,8,13,14,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s8;s7;s8;s1s9;s2s10s13;s11;s12s15;s3s5;s4s6;s17;s18;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852992 0.2344402 0.1608296 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= 11026 NPrTT= 55726 LenC2= 9475 LenP2D= 29826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.23D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1758.88473993668 -1758.38215538430 0.502584552374 -1759.07012781113 -0.687972426830 -1759.07217641684 -0.002048605708 -1759.23949090012 -0.167314483279 -1759.28861407551 -0.049123175386 -1759.29494804190 -0.006333966394 -1759.29557709807 -0.000629056167 -1759.29562768201 -0.000050583938 -1759.29563202277 -0.000004340761 -1759.29563256734 -0.000000544570 -1759.29582266659 -0.000190099254 -1759.29582303751 -0.000000370924 -1759.29582262448 0.000000413030 -1759.29582311139 -0.000000486903 -1759.29582311323 -0.000000001840 -1759.29582311337 -0.000000000145 -1759.29582311340 -0.000000000025 -1759.29582311344 -0.000000000038 -1759.29582311339 0.000000000047 -1759.29582311 20 1.752834516011e+03 -7.728303893946e+03 2.425247715243e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727631. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.34D-14 1.08D-09 XBig12= 6.25D+02 1.57D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.34D-14 1.08D-09 XBig12= 2.13D+02 3.21D+00. 90 vectors produced by pass 2 Test12= 1.34D-14 1.08D-09 XBig12= 1.24D+00 2.25D-01. 90 vectors produced by pass 3 Test12= 1.34D-14 1.08D-09 XBig12= 1.19D-03 2.95D-03. 79 vectors produced by pass 4 Test12= 1.34D-14 1.08D-09 XBig12= 3.63D-07 6.28D-05. 18 vectors produced by pass 5 Test12= 1.34D-14 1.08D-09 XBig12= 3.83D-11 5.74D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.08D-09 XBig12= 1.13D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.112 0.005 239.013 -0.001 -0.500 103.082 401.619 0.012 492.599 -0.004 -3.957 205.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2322.900S 2017-07-23T02:28:24.000+02:00 -100.72341 -100.72341 -18.82703 -18.82703 -18.78210 -18.78209 -10.05102 -10.05101 -9.99550 -9.99548 -9.99298 -9.99272 -9.94670 -9.94647 -9.92574 -9.92561 -9.92534 -9.92523 -9.92167 -9.92167 -9.20223 -9.20219 -7.02856 -7.02856 -7.01404 -7.01403 -7.01345 -7.01344 -1.02931 -1.02899 -0.96156 -0.96084 -0.84557 -0.80761 -0.79237 -0.75522 -0.73411 -0.70655 -0.69932 -0.68603 -0.66565 -0.60955 -0.58141 -0.57609 -0.55785 -0.51608 -0.50556 -0.47469 -0.45642 -0.45255 -0.44185 -0.43492 -0.43104 -0.42447 -0.42071 -0.41490 -0.40486 -0.40113 -0.39441 -0.38940 -0.37621 -0.37260 -0.36108 -0.35200 -0.34985 -0.34465 -0.34322 -0.33417 -0.32069 -0.30724 -0.29641 -0.28613 -0.28502 -0.28030 -0.27358 -0.26768 -0.24744 -0.24701 -0.23439 -0.20983 -0.09544 -0.06632 -0.06621 -0.06423 -0.05853 -0.02850 0.00404 0.02186 0.05575 0.06287 0.09519 0.09529 0.10675 0.10776 0.11497 0.12146 0.12774 0.13507 0.13731 0.14208 0.15718 0.15747 0.15997 0.17387 0.17718 0.19551 0.19967 0.21148 0.22167 0.22201 0.22724 0.22815 0.24572 0.24688 0.25090 0.25244 0.26305 0.26370 0.26770 0.28764 0.29441 0.29980 0.31189 0.31388 0.31472 0.33344 0.33856 0.34987 0.35549 0.35975 0.36213 0.37169 0.37254 0.37577 0.37660 0.39947 0.40195 0.40734 0.41562 0.42389 0.43944 0.44680 0.44690 0.47741 0.49361 0.49662 0.49699 0.50849 0.51841 0.53603 0.53716 0.56632 0.57890 0.58523 0.60975 0.61803 0.62573 0.62672 0.64494 0.64508 0.65011 0.65280 0.67355 0.67632 0.69023 0.75183 0.75219 0.76538 0.76638 0.78618 0.79556 0.80650 0.81643 0.84443 0.85106 0.85655 0.87416 0.89746 0.92133 0.92773 0.93954 0.95035 0.95903 0.97331 0.99334 0.99947 1.01435 1.02439 1.03429 1.05260 1.05951 1.07198 1.07253 1.11891 1.15107 1.16925 1.17750 1.20478 1.22432 1.27268 1.28014 1.29734 1.30224 1.46574 1.62990 1.64839 1.70177 1.77567 5.85187 5.86591 5.88498 5.89022 5.91007 5.97179 8.76954 8.93284 22.23220 22.34702 22.35397 22.44518 22.55267 22.55612 22.56503 22.59362 22.59600 22.64861 22.67418 22.69883 22.74984 22.78946 41.50250 41.50984 41.51752 41.54533 217.66896 217.85077 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 Cl Cl O O O O C C C C C C C C C C C C C C H H H H H H H H H H 0.035305 0.035302 -0.293582 -0.293581 -0.178829 -0.178828 0.329078 0.329064 0.351909 0.351891 -0.388659 -0.388636 -0.394240 -0.394290 -0.235957 -0.235962 0.253155 0.253148 -0.740687 -0.740683 0.263162 0.263157 0.235581 0.235582 0.251131 0.251201 0.261470 0.261469 0.251203 0.251126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O O O C C C C C C C C C C C C C C 0.035305 0.035302 -0.293582 -0.293581 -0.178829 -0.178828 0.329078 0.329064 0.351909 0.351891 -0.125497 -0.125479 -0.394240 -0.394290 -0.000375 -0.000380 0.253155 0.253148 0.023114 0.023115 0.00000 9.85288158e-05 1.24164328e+00 -1.01031663e+00 2.33112196e+02 4.59054030e-03 2.39013348e+02 -1.46199401e-03 -4.99913780e-01 1.03081589e+02 -6.7897 -6.5906 -0.0020 -0.0015 -0.0010 3.6561 32.0455 36.8577 37.9015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9803 36.8374 37.8359 55.7144 58.6296 70.7744 83.0212 84.1505 94.3141 95.8042 160.0472 198.8086 198.8349 206.8225 261.3741 270.5979 287.4261 321.8968 323.1927 360.7797 363.3182 394.3486 439.8684 492.2366 518.1830 534.0913 539.9733 542.5816 571.7291 617.9642 622.9257 645.4903 687.0799 696.3617 734.9979 768.9207 793.4240 805.1113 827.1606 859.3200 869.7493 900.8355 975.3219 982.3901 983.5450 1000.4672 1023.1339 1037.4658 1038.6650 1042.7012 1050.5285 1136.4231 1155.2723 1162.7033 1176.0742 1260.9973 1262.2850 1348.4457 1357.8557 1384.1198 1384.2140 1401.7694 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