Gaussian 09 GINC-KIMIK2029 CBGUSER 000294098 EM64L-G09RevD.01 16-Apr-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 286.1289191999998 0 1 AuxInfo=1/0/N:19,20,15,16,9,8,11,12,10,13,14,17,18,1,2,3,4,5,6,7/E:(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,20.1/rA:28FFFFFFO1CCC3C3C3C3C3C3C3CCC3C3HHHHHHHH/rB:;;;;;;;s8;s8;s9;s11;s7s10s12;s10;s11;s12;s1s2s3s14;s4s5s6s14;s15;s16s19;s8;s8;s9;s9;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14788.inp" -scrdir="/scratch/" chk=000294098.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294098 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 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 19 19 20 17 17 17 18 18 18 13 9 10 21 22 11 23 24 13 14 12 15 13 16 17 18 19 25 20 26 20 27 28 1.3396 1.3432 1.3444 1.34 1.338 1.3441 1.2074 1.5368 1.4967 1.1161 1.1073 1.503 1.115 1.1111 1.5303 1.344 1.4087 1.4028 1.4803 1.406 1.5036 1.5099 1.3968 1.089 1.394 1.0949 1.4004 1.0914 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 9 10 10 21 8 8 8 11 11 23 8 8 13 9 9 12 11 11 13 7 7 10 10 10 17 11 11 19 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 15 15 20 16 16 19 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 10 21 22 21 22 22 11 23 24 23 24 24 13 14 14 12 15 15 13 16 16 10 12 12 17 18 18 19 25 25 20 26 26 2 3 14 3 14 14 5 6 14 6 14 14 20 27 27 19 28 28 109.2884 110.1383 109.6723 109.0805 114.2664 104.2719 113.2715 109.586 109.131 108.7163 110.5673 105.2563 110.7066 127.3645 121.913 121.1022 119.5883 119.3037 121.3601 120.1006 118.5347 120.9018 124.9146 114.1704 123.105 121.3077 115.5831 120.2044 120.1045 119.691 120.1689 119.1052 120.726 103.8895 103.7131 115.3881 104.2125 114.2343 114.0544 104.3614 104.1291 115.0752 104.6231 114.6154 112.8601 120.4922 119.729 119.7787 119.7284 120.1333 120.1383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 10 21 21 21 22 22 22 9 9 21 21 22 22 8 8 23 23 24 24 8 8 14 14 8 8 13 13 9 9 15 15 9 9 12 12 11 11 16 16 11 11 13 13 10 10 10 18 18 18 10 10 10 17 17 17 11 11 25 25 12 12 26 26 15 15 27 27 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 23 24 11 23 24 11 23 24 13 14 13 14 13 14 12 15 12 15 12 15 7 12 7 12 17 18 17 18 13 16 13 16 19 25 19 25 7 10 7 10 20 26 20 26 1 2 3 1 2 3 4 5 6 4 5 6 20 27 20 27 19 28 19 28 16 28 16 28 48.702 -72.8841 172.3413 -71.1146 167.2994 52.5248 174.6836 53.0976 -61.677 -62.835 115.7219 57.6306 -123.8125 173.8668 -7.5764 -18.423 162.4586 103.6497 -75.4688 -141.2713 39.6103 -132.5867 46.1533 48.7646 -132.4955 0.0375 -179.185 178.4472 -0.7753 1.3988 -179.3921 -179.4803 -0.2712 179.0413 -0.8395 -0.0931 -179.9739 163.6546 -15.0269 -15.5665 165.752 0.4892 -179.469 179.7204 -0.2378 -177.6615 62.0062 -57.7149 1.602 -118.7303 121.5486 -171.4725 -50.4351 69.2034 9.2495 130.2869 -110.0746 0.2443 -179.8186 -179.8744 0.0627 -0.3385 179.731 179.6191 -0.3115 -0.0275 179.903 -179.9647 -0.0341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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 28 28 28 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= 9316 NPrTT= 49272 LenC2= 8237 LenP2D= 27328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.91D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00524 0.00725 0.00824 0.01089 0.01364 0.01380 0.01585 0.01734 0.02070 0.02080 0.02091 0.02107 0.02114 0.02134 0.02361 0.03265 0.04013 0.04546 0.04814 0.05602 0.06314 0.08350 0.08609 0.09356 0.10309 0.10587 0.11008 0.11617 0.11847 0.15968 0.15999 0.16000 0.16002 0.18231 0.19911 0.21976 0.22164 0.22641 0.24134 0.24438 0.24637 0.24860 0.25011 0.25141 0.25512 0.26815 0.27621 0.27979 0.28564 0.30682 0.31334 0.31559 0.31677 0.31958 0.32074 0.32446 0.32832 0.33056 0.34251 0.34649 0.34808 0.34898 0.34976 0.39714 0.41452 0.41979 0.44237 0.45298 0.45754 0.46203 0.47144 0.56202 0.56373 0.56953 0.57470 0.64006 0.84317 0.98071 RFO step: Lambda=-7.17335806D-07. 1 2 0.00104679 0.00000084 0.00000079 0.00000059 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.64972 2.68782 2.69513 2.68876 2.66356 2.66163 2.38903 2.94300 2.86796 2.09170 2.07553 2.87406 2.09491 2.08850 2.88045 2.58457 2.69764 2.67276 2.81081 2.68629 2.86432 2.86783 2.66845 2.07174 2.65566 2.06911 2.68025 2.07033 2.06865 1.87402 1.90391 1.91866 1.90967 1.97469 1.88215 1.96613 1.89537 1.90049 1.91790 1.92095 1.85974 1.94059 2.18420 2.15833 2.10151 2.11202 2.06951 2.10889 2.10328 2.07101 2.10050 2.15561 2.02374 2.10946 2.16020 2.01233 2.10789 2.08472 2.09055 2.09787 2.06413 2.12116 1.84277 1.86668 1.97832 1.84052 1.95839 1.96683 1.86104 1.83174 1.92403 1.87413 1.98782 1.97511 2.10113 2.08973 2.09230 2.08660 2.09994 2.09664 0.93237 -1.19623 3.06847 -1.13547 3.01911 1.00062 3.08730 0.95870 -1.05978 -1.10786 2.02204 0.95626 -2.19702 3.05515 -0.09814 -0.38535 2.73758 1.73046 -1.42980 -2.50989 0.61304 -2.32832 0.72865 0.82477 -2.40145 0.20883 -2.87770 -2.94587 0.25080 -0.02274 3.12140 3.13708 -0.00198 -3.13263 0.00297 -0.00937 3.12623 2.90929 -0.14471 -0.23480 2.99439 0.01102 -3.13756 -3.12809 0.00652 2.84216 0.75667 -1.31782 -0.35006 -2.43556 1.77315 2.37219 -1.82013 0.32695 -0.71712 1.37375 -2.76236 0.01183 -3.13764 -3.12375 0.00997 -0.00864 3.13346 3.14017 -0.00091 -0.00266 3.13842 -3.13637 0.00471 0.00009 0.00009 0.00007 0.00023 -0.00021 0.00005 -0.00009 -0.00001 -0.00003 0.00000 0.00007 0.00005 -0.00001 0.00000 0.00007 -0.00021 -0.00001 0.00000 -0.00002 -0.00004 0.00005 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00012 0.00011 0.00003 -0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00009 0.00008 0.00002 -0.00020 -0.00005 0.00025 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00014 -0.00002 0.00004 0.00004 -0.00023 0.00005 0.00001 -0.00006 0.00011 0.00002 -0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00003 -0.00003 -0.00007 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00004 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 -0.00009 0.00014 0.00016 -0.00031 0.00022 0.00013 0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00003 -0.00001 0.00001 0.00010 -0.00005 -0.00001 0.00000 -0.00009 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00005 -0.00004 0.00001 0.00012 0.00002 -0.00008 -0.00003 -0.00005 0.00001 -0.00011 -0.00005 0.00016 0.00005 -0.00003 -0.00002 -0.00007 0.00003 0.00004 -0.00004 0.00010 0.00001 -0.00008 0.00008 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00017 -0.00009 0.00007 -0.00006 -0.00013 0.00005 -0.00011 0.00012 0.00020 -0.00009 -0.00006 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00037 -0.00044 -0.00042 -0.00045 -0.00052 -0.00050 -0.00045 -0.00052 -0.00050 -0.00008 0.00025 -0.00001 0.00031 0.00001 0.00034 0.00049 0.00048 0.00058 0.00057 0.00055 0.00054 -0.00037 0.00053 -0.00068 0.00022 -0.00064 -0.00026 -0.00028 0.00010 -0.00008 -0.00006 -0.00007 -0.00005 0.00003 0.00004 0.00002 0.00003 0.00048 -0.00045 0.00045 -0.00047 0.00002 0.00003 0.00005 0.00006 0.00002 -0.00015 -0.00001 -0.00032 -0.00049 -0.00035 0.00033 0.00029 0.00008 0.00069 0.00065 0.00044 0.00003 0.00004 0.00002 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00005 -0.00004 -0.00006 -0.00006 0.00028 -0.00002 -0.00008 0.00086 -0.00071 -0.00005 -0.00008 0.00004 0.00004 0.00001 0.00006 0.00011 -0.00003 -0.00001 0.00006 -0.00018 0.00000 -0.00001 0.00007 -0.00007 0.00016 -0.00007 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00012 -0.00024 0.00016 0.00010 0.00010 -0.00001 -0.00017 0.00009 -0.00003 0.00006 -0.00001 0.00008 -0.00005 -0.00007 0.00012 0.00006 -0.00001 -0.00005 -0.00005 0.00008 -0.00003 -0.00012 0.00011 -0.00003 -0.00017 -0.00032 0.00043 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00026 0.00004 -0.00008 0.00011 -0.00047 0.00017 0.00028 -0.00029 0.00006 0.00012 -0.00015 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00038 0.00036 0.00024 0.00046 0.00043 0.00031 0.00052 0.00050 0.00038 -0.00032 -0.00052 -0.00062 -0.00082 -0.00049 -0.00070 -0.00025 -0.00037 -0.00021 -0.00033 -0.00009 -0.00021 0.00049 0.00002 0.00069 0.00022 -0.00110 0.00011 -0.00133 -0.00012 -0.00002 -0.00009 0.00010 0.00003 0.00005 0.00010 -0.00007 -0.00003 -0.00034 0.00016 -0.00027 0.00023 0.00003 0.00004 -0.00004 -0.00003 -0.00058 -0.00053 -0.00046 -0.00171 -0.00166 -0.00159 -0.00022 0.00007 0.00011 0.00094 0.00124 0.00127 0.00007 0.00004 0.00002 -0.00001 -0.00003 -0.00009 -0.00005 -0.00010 -0.00002 0.00004 0.00002 0.00007 0.00019 0.00012 0.00007 0.00055 -0.00048 0.00008 -0.00007 0.00002 0.00001 0.00001 0.00010 0.00014 -0.00004 0.00000 0.00015 -0.00023 -0.00001 -0.00001 -0.00002 -0.00008 0.00015 -0.00006 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00011 -0.00021 0.00010 0.00016 0.00006 0.00000 -0.00005 0.00011 -0.00011 0.00003 -0.00006 0.00009 -0.00016 -0.00012 0.00028 0.00010 -0.00004 -0.00007 -0.00012 0.00011 0.00002 -0.00016 0.00021 -0.00002 -0.00025 -0.00023 0.00041 0.00001 0.00002 -0.00002 -0.00006 0.00007 -0.00001 0.00043 -0.00005 -0.00001 0.00004 -0.00060 0.00022 0.00016 -0.00017 0.00026 0.00003 -0.00021 -0.00006 0.00001 -0.00005 0.00004 0.00000 -0.00003 0.00003 0.00001 -0.00008 -0.00018 0.00001 -0.00008 -0.00019 0.00007 -0.00002 -0.00012 -0.00039 -0.00028 -0.00063 -0.00051 -0.00048 -0.00036 0.00024 0.00010 0.00037 0.00024 0.00046 0.00033 0.00012 0.00055 0.00001 0.00044 -0.00173 -0.00015 -0.00161 -0.00003 -0.00011 -0.00015 0.00002 -0.00002 0.00008 0.00013 -0.00005 0.00001 0.00013 -0.00029 0.00017 -0.00025 0.00005 0.00007 0.00001 0.00003 -0.00056 -0.00069 -0.00047 -0.00203 -0.00216 -0.00194 0.00011 0.00036 0.00019 0.00163 0.00188 0.00171 0.00010 0.00007 0.00004 0.00002 0.00000 -0.00007 -0.00002 -0.00009 -0.00007 -0.00001 -0.00004 0.00002 2.64991 2.68794 2.69520 2.68932 2.66308 2.66171 2.38896 2.94302 2.86797 2.09171 2.07563 2.87421 2.09486 2.08851 2.88060 2.58434 2.69763 2.67276 2.81080 2.68621 2.86447 2.86777 2.66843 2.07176 2.65566 2.06912 2.68028 2.07033 2.06864 1.87391 1.90370 1.91876 1.90982 1.97475 1.88215 1.96608 1.89548 1.90038 1.91793 1.92089 1.85983 1.94043 2.18408 2.15861 2.10162 2.11198 2.06944 2.10877 2.10339 2.07103 2.10035 2.15582 2.02372 2.10921 2.15996 2.01274 2.10790 2.08474 2.09053 2.09781 2.06420 2.12115 1.84320 1.86663 1.97832 1.84056 1.95779 1.96705 1.86120 1.83157 1.92429 1.87416 1.98761 1.97505 2.10114 2.08968 2.09234 2.08660 2.09992 2.09667 0.93238 -1.19631 3.06828 -1.13547 3.01903 1.00044 3.08737 0.95869 -1.05991 -1.10825 2.02177 0.95563 -2.19753 3.05467 -0.09850 -0.38511 2.73768 1.73083 -1.42956 -2.50943 0.61336 -2.32819 0.72920 0.82477 -2.40102 0.20709 -2.87785 -2.94747 0.25077 -0.02284 3.12124 3.13710 -0.00200 -3.13255 0.00311 -0.00942 3.12624 2.90942 -0.14500 -0.23462 2.99414 0.01107 -3.13749 -3.12808 0.00655 2.84160 0.75598 -1.31829 -0.35210 -2.43771 1.77120 2.37230 -1.81977 0.32714 -0.71549 1.37563 -2.76065 0.01192 -3.13757 -3.12371 0.00998 -0.00864 3.13340 3.14014 -0.00100 -0.00273 3.13841 -3.13642 0.00473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000056 0.004870 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.933647e-07 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 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 16 19 19 20 17 17 17 18 18 18 13 9 10 21 22 11 23 24 13 14 12 15 13 16 17 18 19 25 20 26 20 27 28 1.4022 1.4223 1.4262 1.4228 1.4095 1.4085 1.2642 1.5574 1.5177 1.1069 1.0983 1.5209 1.1086 1.1052 1.5243 1.3677 1.4275 1.4144 1.4874 1.4215 1.5157 1.5176 1.4121 1.0963 1.4053 1.0949 1.4183 1.0956 1.0947 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 9 10 10 21 8 8 8 11 11 23 8 8 13 9 9 12 11 11 13 7 7 10 10 10 17 11 11 19 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 15 15 20 16 16 19 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 10 21 22 21 22 22 11 23 24 23 24 24 13 14 14 12 15 15 13 16 16 10 12 12 17 18 18 19 25 25 20 26 26 2 3 14 3 14 14 5 6 14 6 14 14 20 27 27 19 28 28 107.3737 109.086 109.931 109.4159 113.1417 107.8391 112.6507 108.5965 108.8901 109.8878 110.0625 106.5554 111.1877 125.1454 123.6634 120.4078 121.0098 118.574 120.8304 120.5091 118.6603 120.3499 123.5072 115.9519 120.8634 123.7701 115.2979 120.7734 119.4459 119.7798 120.1991 118.2661 121.5336 105.5828 106.9529 113.3496 105.4541 112.2073 112.691 106.6296 104.9511 110.2387 107.3796 113.8938 113.1653 120.3857 119.7327 119.8801 119.5533 120.3179 120.1287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 10 21 21 21 22 22 22 9 9 21 21 22 22 8 8 23 23 24 24 8 8 14 14 8 8 13 13 9 9 15 15 9 9 12 12 11 11 16 16 11 11 13 13 10 10 10 18 18 18 10 10 10 17 17 17 11 11 25 25 12 12 26 26 15 15 27 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 23 24 11 23 24 11 23 24 13 14 13 14 13 14 12 15 12 15 12 15 7 12 7 12 17 18 17 18 13 16 13 16 19 25 19 25 7 10 7 10 20 26 20 26 1 2 3 1 2 3 4 5 6 4 5 6 20 27 20 27 19 28 19 28 16 28 16 53.4209 -68.5389 175.8102 -65.0579 172.9823 57.3314 176.8895 54.9297 -60.7212 -63.4755 115.8545 54.7899 -125.8801 175.0471 -5.6229 -22.0787 156.8516 99.1482 -81.9215 -143.8059 35.1244 -133.4027 41.7487 47.2556 -137.5931 11.9649 -164.8798 -168.7857 14.3696 -1.3027 178.8428 179.7413 -0.1133 -179.4863 0.1703 -0.5368 179.1198 166.69 -8.2915 -13.4528 171.5657 0.6314 -179.7688 -179.2263 0.3735 162.8438 43.3538 -75.5053 -20.0571 -139.5471 101.5938 135.9164 -104.2857 18.7326 -41.088 78.7099 -158.2717 0.6775 -179.7735 -178.978 0.571 -0.4951 179.5341 179.9184 -0.0524 -0.1527 179.8181 -179.701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = -0.0001|-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 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 0 286.1289191999998 AuxInfo=1/0/N:19,20,15,16,9,8,11,12,10,13,14,17,18,1,2,3,4,5,6,7/E:(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,20.1/rA:28FFFFFFO1CCC3C3C3C3C3C3C3CCC3C3HHHHHHHH/rB:;;;;;;;s8;s8;s9;s11;s7s10s12;s10;s11;s12;s1s2s3s14;s4s5s6s14;s15;s16s19;s8;s8;s9;s9;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.112481 0.000000 2.110888 2.120967 0.000000 2.244723 3.627318 3.772976 0.000000 3.816685 4.226490 4.684418 2.115446 0.000000 3.552078 4.583675 4.029696 2.116963 2.122471 0.000000 5.271533 4.958593 5.248703 4.179372 2.321163 3.217889 0.000000 4.401775 3.202635 3.136102 4.950438 4.391913 4.455336 3.489504 0.000000 5.359946 4.482199 3.743655 5.868704 5.336004 4.897814 4.138645 1.536769 0.000000 3.655443 3.041704 3.009686 3.640800 2.944047 3.049288 2.386965 1.496680 2.474112 0.000000 6.172388 5.549793 4.834028 6.163497 5.256444 4.768814 3.626125 2.538876 1.503024 2.866709 0.000000 5.980098 5.544066 5.100338 5.487044 4.234247 3.983617 2.386459 2.875798 2.535909 2.527555 1.408667 0.000000 4.914867 4.490833 4.451904 4.265310 2.872222 3.125791 1.207388 2.490326 2.955723 1.530345 2.519167 1.480340 0.000000 2.404698 2.392325 2.390896 2.406317 2.398543 2.379791 3.000237 2.547133 3.541478 1.343991 4.043648 3.648612 2.514521 0.000000 7.442765 6.866244 5.968747 7.440031 6.536171 5.875701 4.799689 3.823741 2.511774 4.262751 1.402785 2.426204 3.794564 5.396420 0.000000 7.123172 6.854632 6.394166 6.300230 4.841655 4.571463 2.869267 4.271275 3.823627 3.812975 2.438828 1.406023 2.481296 4.804466 2.800408 0.000000 1.339577 1.343222 1.344434 2.738663 3.582154 3.422909 4.465844 3.074345 4.096560 2.504940 4.996730 4.918557 3.923160 1.503633 6.292381 6.167936 0.000000 2.734434 3.505215 3.524381 1.339979 1.337973 1.344122 2.932017 3.920584 4.764558 2.489015 4.907919 4.158016 2.937654 1.509924 6.191264 4.982848 2.549817 0.000000 8.375142 7.949790 7.093296 8.044970 6.933165 6.276036 5.047687 4.949280 3.798640 5.118714 2.426999 2.795029 4.274958 6.223478 1.396791 2.416674 7.297530 6.759785 0.000000 8.239350 7.949251 7.280728 7.546811 6.203403 5.711835 4.256553 5.133909 4.315967 4.943210 2.813102 2.426954 3.767690 5.980747 2.428399 1.393994 7.248749 6.244919 1.400370 0.000000 5.171667 3.700945 4.110964 5.581279 4.707932 5.176196 3.492401 1.116098 2.188234 2.139591 2.896956 3.102488 2.705111 3.267236 4.092676 4.380114 3.864438 4.527550 5.121256 5.243494 0.000000 4.032112 2.559884 2.585510 5.070203 4.903175 4.942440 4.407939 1.107345 2.175687 2.197392 3.482474 3.954203 3.486597 2.771443 4.662772 5.357266 2.711210 4.272485 5.889443 6.182385 1.755348 0.000000 5.025815 4.468958 3.221699 5.718970 5.554323 4.725824 4.719586 2.180308 1.115018 2.830088 2.139597 3.141897 3.522066 3.555990 2.911528 4.362111 3.879624 4.742642 4.188997 4.781986 3.100873 2.467576 0.000000 6.167018 5.040964 4.406595 6.872141 6.340894 6.001227 5.036572 2.171505 1.111110 3.431398 2.160331 3.371140 3.902055 4.501416 2.702299 4.541837 4.873551 5.804623 4.063979 4.818779 2.466472 2.514010 1.769134 0.000000 7.849572 7.184199 6.161447 8.113446 7.386784 6.644893 5.752618 4.188047 2.715827 4.890146 2.164772 3.416536 4.679876 5.985444 1.089016 3.889371 6.677196 6.923675 2.154966 3.411703 4.486135 4.835971 2.946271 2.532773 0.000000 7.280191 7.139854 6.859439 6.139093 4.477126 4.445176 2.573339 4.878269 4.695956 4.155259 3.424695 2.161800 2.668005 4.985129 3.895219 1.094913 6.444527 4.867569 3.415388 2.168348 4.925654 5.960670 5.229115 5.478544 4.984208 0.000000 9.369850 8.950337 8.001902 9.081102 8.004711 7.266491 6.119515 5.922029 4.668032 6.178632 3.413962 3.886400 5.366294 7.272625 2.157321 3.404737 8.296499 7.811462 1.091373 2.161069 6.079027 6.808927 4.977686 4.771447 2.477416 4.317369 0.000000 9.149156 8.945047 8.291786 8.282159 6.854245 6.382441 4.932148 6.191129 5.405216 5.915033 3.902386 3.415311 4.637737 6.896947 3.414443 2.157395 8.215904 7.004400 2.163186 1.089291 6.257500 7.251800 5.847802 5.886315 4.308528 2.500265 2.489327 0.000000 0.6255926 0.2389911 0.1954656 -24.29649 -18.78105 -10.17132 -10.16149 -10.01644 -9.97997 -9.97856 -9.94860 -9.94576 -9.93932 -9.93877 -9.93473 -9.93083 -9.92968 -9.92844 -1.25805 -1.24519 -1.15062 -1.14938 -1.13748 -1.13480 -1.01212 -0.83394 -0.81429 -0.76654 -0.72277 -0.70950 -0.67802 -0.65947 -0.62282 -0.60301 -0.59156 -0.56486 -0.55974 -0.55266 -0.54896 -0.53688 -0.53124 -0.52378 -0.48462 -0.47009 -0.45405 -0.43943 -0.42968 -0.41866 -0.41776 -0.41408 -0.41308 -0.40486 -0.39732 -0.39547 -0.39142 -0.38891 -0.38001 -0.37707 -0.36857 -0.36411 -0.36338 -0.35567 -0.34795 -0.34458 -0.34180 -0.33376 -0.32944 -0.32130 -0.29000 -0.25868 -0.24988 -0.22630 -0.13078 -0.08900 -0.06313 -0.02093 0.03337 0.05089 0.06932 0.07721 0.08518 0.09049 0.09468 0.11231 0.11671 0.12286 0.13152 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0.12638 1.17437 0.81377 0.75959 0.39297 0.91597 0.90706 0.77192 -0.08388 -0.15139 0.12936 1.17428 0.81373 0.75112 0.46057 0.89820 0.92130 0.82125 -0.02861 -0.11619 0.15963 1.17447 0.81357 0.78524 0.37802 0.93132 0.83291 0.76625 0.11988 0.11450 0.13620 1.17415 0.81393 0.74068 0.48033 0.90889 0.86222 0.89698 0.02782 0.00222 0.21294 1.17434 0.81400 0.75157 0.54345 0.90981 0.93539 0.79256 0.03985 0.20030 0.22744 1.17437 0.81396 0.75627 0.54920 0.90865 0.94564 0.76405 0.04886 0.18458 0.20530 1.17460 0.81375 0.81599 0.28274 0.82736 0.82112 0.74110 0.10730 0.10106 0.08810 1.17458 0.81377 0.81510 0.27456 0.74263 0.91128 0.74019 0.08811 0.11629 0.08356 1.17441 0.81408 0.76004 0.52182 0.93317 0.91305 0.76382 0.15072 -0.01743 0.20818 1.17437 0.81411 0.75470 0.53047 0.92206 0.92314 0.78107 0.08261 0.06517 0.19525 0.50344 0.23774 0.50966 0.21826 0.50520 0.23315 0.50918 0.24449 0.51821 0.23294 0.51096 0.20934 0.51718 0.24261 0.51720 0.23718 -6.0923 3.6835 -0.2670 7.1243 -107.2325 -110.9969 -115.8818 -0.7036 4.7051 2.8186 4.1379 0.3735 -4.5114 -0.7036 4.7051 2.8186 -76.5245 1.5878 -0.3447 -21.0233 -14.9666 -12.2038 16.0246 5.6319 -2.4864 5.3249 -4207.9884 -1395.7575 -458.3312 7.3240 178.7382 -23.8368 63.9897 41.6724 68.9868 -949.8696 -861.2460 -330.6651 -10.5169 22.6341 -20.1633 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 0 286.1289191999998 AuxInfo=1/0/N:19,20,15,16,9,8,11,12,10,13,14,17,18,1,2,3,4,5,6,7/E:(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,20.1/rA:28FFFFFFO1CCC3C3C3C3C3C3C3CCC3C3HHHHHHHH/rB:;;;;;;;s8;s8;s9;s11;s7s10s12;s10;s11;s12;s1s2s3s14;s4s5s6s14;s15;s16s19;s8;s8;s9;s9;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.249577 0.000000 2.272960 2.266749 0.000000 2.626646 4.191078 3.246118 0.000000 2.963089 4.067143 4.368122 2.271341 0.000000 4.150511 4.854168 4.427435 2.245507 2.270784 0.000000 5.219200 4.802145 5.411168 4.545637 3.398216 2.753079 0.000000 4.406660 2.923037 3.267257 4.805304 4.849740 4.314506 3.559042 0.000000 5.516565 4.303384 3.955516 5.383667 5.828888 4.703725 4.203732 1.557367 0.000000 3.689689 2.907536 3.161581 3.595617 3.433919 2.863682 2.422602 1.517659 2.477944 0.000000 6.400259 5.390914 5.134264 5.781608 6.007442 4.519317 3.692847 2.561802 1.520888 2.895768 0.000000 6.164564 5.384180 5.392526 5.331448 5.150125 3.657718 2.426275 2.895814 2.559053 2.553459 1.427528 0.000000 4.949346 4.317709 4.626677 4.311209 3.770364 2.722513 1.264220 2.509753 2.959974 1.524268 2.535085 1.487418 0.000000 2.438899 2.439290 2.449355 2.412769 2.454092 2.443070 3.055081 2.561961 3.547192 1.367696 4.111424 3.733253 2.550524 0.000000 7.753815 6.730585 6.332765 6.993307 7.333616 5.661810 4.861510 3.854570 2.555376 4.307637 1.414366 2.443289 3.816110 5.491925 0.000000 7.358332 6.712301 6.738636 6.242006 5.898959 4.258193 2.886136 4.296663 3.866937 3.854975 2.473659 1.421525 2.502267 4.924875 2.825739 0.000000 1.402170 1.422331 1.426203 2.822189 3.214656 3.774465 4.461126 3.031095 4.141301 2.508978 5.106870 5.019478 3.934688 1.515734 6.453771 6.310186 0.000000 2.760378 3.696762 3.421633 1.422831 1.409495 1.408474 3.166299 3.958645 4.708795 2.545815 4.945768 4.279827 3.072536 1.517591 6.242349 5.174926 2.562508 0.000000 8.721577 7.824888 7.499821 7.696665 7.867635 6.055477 5.101541 4.985640 3.855218 5.177011 2.457258 2.819940 4.307022 6.351533 1.412082 2.439833 7.490649 6.875399 0.000000 8.551766 7.820694 7.679344 7.369630 7.240831 5.452746 4.287705 5.168158 4.373982 4.999409 2.853199 2.450578 3.797989 6.118132 2.455959 1.405313 7.433040 6.419600 1.418329 0.000000 5.079590 3.329316 4.209627 5.660230 5.319810 4.960431 3.555928 1.106882 2.185843 2.155303 2.846234 3.043874 2.708397 3.294478 4.028044 4.304222 3.776146 4.646922 5.044173 5.161290 0.000000 3.984051 2.280537 2.620456 4.865671 5.107550 4.871996 4.453844 1.098323 2.190406 2.195402 3.502590 3.967383 3.485824 2.740755 4.700883 5.379031 2.611361 4.240954 5.932396 6.218773 1.782233 0.000000 5.260135 4.395263 3.458392 4.918005 5.791571 4.540413 4.702975 2.180705 1.108576 2.770761 2.165442 3.142907 3.453023 3.490105 3.016684 4.405234 3.954672 4.523684 4.303753 4.872434 3.089589 2.479109 0.000000 6.262116 4.793820 4.544199 6.383272 6.833225 5.805316 5.130257 2.182044 1.105188 3.438235 2.165125 3.396205 3.927411 4.492483 2.720030 4.581536 4.864503 5.748072 4.098641 4.864130 2.488378 2.519061 1.774428 0.000000 8.181194 7.058044 6.520622 7.567773 8.099607 6.472919 5.823629 4.220836 2.758997 4.936643 2.174143 3.438828 4.704529 6.072880 1.096320 3.921946 6.842142 6.939138 2.175700 3.446850 4.432942 4.880845 3.080498 2.540570 0.000000 7.457337 6.983901 7.164074 6.248065 5.600201 4.099000 2.550886 4.886223 4.724591 4.177274 3.451912 2.166514 2.675242 5.090851 3.920234 1.094927 6.554550 5.101367 3.444593 2.187067 4.841884 5.960888 5.243149 5.510410 5.016457 0.000000 9.753161 8.832676 8.429852 8.688852 8.940824 7.072116 6.176425 5.960211 4.728724 6.241790 3.445499 3.915506 5.402583 7.408065 2.174574 3.432269 8.508142 7.925235 1.095572 2.181784 5.999860 6.856492 5.113414 4.806767 2.499961 4.354226 0.000000 9.479556 8.823660 8.708277 8.166818 7.943701 6.137997 4.958578 6.227818 5.468653 5.977186 3.947860 3.445135 4.675026 7.048231 3.446775 2.174022 8.415034 7.212320 2.183725 1.094684 6.172882 7.290359 5.946762 5.937161 4.348789 2.530579 2.513605 0.000000 0.6204087 0.2257998 0.1897760 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 49272 LenC2= 8177 LenP2D= 27047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.02D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1172.78359396739 -1172.83812536564 -0.054531398254 -1172.77437218941 0.063753176228 -1172.74416969588 0.030202493532 -1172.74414800313 0.000021692751 -1172.78579297237 -0.041644969240 -1173.08092695008 -0.295133977708 -1173.12210295809 -0.041176008011 -1173.13005261647 -0.007949658378 -1173.13322458455 -0.003171968082 -1173.13343307778 -0.000208493232 -1173.13344829170 -0.000015213921 -1173.13344870031 -0.000000408613 -1173.13344900656 -0.000000306247 -1173.13344903750 -0.000000030941 -1173.13344904209 -0.000000004594 -1173.13344904256 -0.000000000470 -1173.13344904258 -0.000000000011 -1173.13344904258 -0.000000000008 -1173.13344904 19 1.169808150363e+03 -6.142229143330e+03 2.110391873616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39688715e+00 1.44919082e+00 -1.05031810e-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 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.050972172 -0.023362950 -0.026806842 0.011660510 0.034066214 0.066556005 -0.039021886 0.043457355 -0.049185877 0.062656745 -0.009442842 -0.012508072 0.000629986 -0.033125256 0.055500589 -0.046794392 -0.018251351 -0.058241107 -0.001460404 -0.061494122 0.047419030 0.008403801 0.016427748 0.006912327 -0.000222492 0.012936644 -0.005974009 -0.015070070 0.002495683 0.007273285 0.001369929 0.008270523 -0.003138683 0.000716053 -0.001851668 0.002489593 -0.007359638 0.057882371 -0.036449110 0.016721525 -0.006516010 -0.003438263 -0.001779530 0.003302172 -0.001402146 -0.000124010 -0.011922064 0.004109294 -0.016857535 -0.024730015 0.006728648 -0.004118891 0.026738040 0.009333323 -0.011445027 0.004340435 -0.005065309 -0.004637924 -0.010222868 0.001300733 -0.001843887 -0.003702169 -0.004624105 0.000294169 -0.004118609 -0.002548486 0.001236440 -0.000754600 0.003877017 0.000608685 -0.003209977 -0.000300343 -0.000362121 0.004733163 -0.000933987 0.001158680 0.000242723 0.000209036 -0.002795543 0.000561148 -0.000914512 -0.002535347 -0.002749720 -0.000178033 0.066556005 0.022919820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1173.18916594607 -1173.18918877164 -0.000022825569 -1173.18918668421 0.000002087434 -1173.18918933058 -0.000002646374 -1173.18918941626 -0.000000085680 -1173.18918943446 -0.000000018196 -1173.18918943746 -0.000000003000 -1173.18918943756 -0.000000000105 -1173.18918943758 -0.000000000016 -1173.18918944 9 1.167972369115e+03 -6.070078018445e+03 2.075492777811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.00384 0.00052 0.00215 -0.00440 -0.00519 0.00259 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 1.13103 0.86119 1.03365 0.90958 1.12845 1.37229 1.40846 0.32997 0.46271 0.49128 1.13103 0.86123 1.03095 0.91466 1.41351 1.29915 1.19487 0.49828 0.43031 0.38047 1.13105 0.86123 1.03154 0.91497 1.40915 1.27967 1.21459 0.50161 0.42333 0.39062 1.13104 0.86122 1.03195 0.91438 1.31093 1.41467 1.18018 0.44036 0.49287 0.37090 1.13105 0.86120 1.03343 0.91318 1.31303 1.31475 1.27657 0.44016 0.43455 0.41600 1.13103 0.86121 1.03193 0.91236 1.21663 1.30874 1.38493 0.38496 0.43221 0.48190 1.13257 0.85907 0.98069 0.87727 1.32726 1.04021 0.98549 0.41611 0.24968 0.29728 1.17423 0.81413 0.72033 0.71108 0.91205 0.86557 0.90998 0.19365 0.11709 0.18626 1.17424 0.81418 0.72106 0.67934 0.87037 0.90682 0.90274 0.13202 0.18053 0.18072 1.17450 0.81368 0.76214 0.45187 0.90268 0.92456 0.70972 -0.10407 -0.09348 0.14481 1.17441 0.81379 0.75844 0.42110 0.91153 0.89145 0.76929 -0.08495 -0.13942 0.11381 1.17432 0.81378 0.74947 0.48379 0.89418 0.90712 0.81852 -0.04255 -0.10637 0.14878 1.17456 0.81361 0.78461 0.41859 0.92396 0.81248 0.74952 0.12103 0.10741 0.13884 1.17421 0.81398 0.74295 0.48212 0.90184 0.84535 0.89315 -0.02868 -0.05550 0.23037 1.17437 0.81402 0.75121 0.55869 0.90487 0.92235 0.79326 0.04078 0.20049 0.23173 1.17440 0.81398 0.75718 0.55871 0.90640 0.93157 0.76550 0.04431 0.18435 0.20585 1.17487 0.81368 0.80679 0.38470 0.80163 0.78854 0.69348 0.10442 0.09237 0.07683 1.17485 0.81372 0.80656 0.38041 0.70751 0.85347 0.72673 0.08481 0.10162 0.07855 1.17445 0.81411 0.76061 0.53359 0.93253 0.89469 0.76318 0.14330 0.00107 0.20013 1.17440 0.81414 0.75474 0.54288 0.92187 0.90684 0.78007 0.08242 0.07336 0.18880 0.50680 0.23617 0.51210 0.20885 0.50752 0.23118 0.51087 0.23815 0.51476 0.24043 0.50977 0.20665 0.51472 0.24651 0.51433 0.24197 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 F F F F F F O C C C C C C C C C C C C C H H H H H H H H -0.128616 -0.154454 -0.157763 -0.148493 -0.133911 -0.145896 -0.165635 -0.604379 -0.562021 0.313601 0.370538 0.158957 -0.044598 0.000191 -0.391782 -0.342250 0.262699 0.271770 -0.217651 -0.239525 0.257034 0.279055 0.261294 0.250983 0.244803 0.283581 0.238772 0.243695 0.00000 -2.61342083e+00 1.45601982e+00 -2.55755375e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6427 3.7008 -0.6501 7.6317 -106.5573 -111.6413 -117.2337 -0.7786 3.9642 1.2390 5.2535 0.1695 -5.4230 -0.7786 3.9642 1.2390 -94.9501 0.3800 -7.1566 -21.4940 -16.3668 -14.3529 11.1863 4.4934 -6.3954 7.0793 -4362.1489 -1374.1527 -496.2994 5.2779 126.0613 -43.1279 21.6669 14.5460 29.4988 -983.3107 -914.4995 -330.5227 -34.8426 7.2866 -25.9623 0 -1173.1891894 9.036E-9 7.595E-5 3.9058511,0.1259902,-4.0318413,-0.5789023,2.947306,0.9211982 C01 [X(C13H8F6O1)] -2.6134208 1.4560198 -0.2557554 @ 0.000077851 -0.000035453 -0.000037345 -0.000149985 0.000042022 0.000097123 0.000007189 0.000056105 -0.000038628 0.000106198 -0.000020378 -0.000218933 -0.000128693 0.000133004 -0.000125470 -0.000034887 -0.000017300 -0.000039811 0.000054119 0.000067785 -0.000078947 0.000025701 -0.000054796 0.000090517 0.000045645 0.000027304 -0.000041784 0.000210290 -0.000066040 -0.000163809 0.000017747 -0.000043445 0.000015166 -0.000061877 -0.000041314 -0.000024269 -0.000176476 -0.000064199 0.000090730 -0.000072538 -0.000000311 0.000237127 -0.000000336 -0.000006930 0.000010314 0.000056254 0.000010616 -0.000005267 0.000023793 0.000063284 -0.000070584 -0.000004096 -0.000095653 0.000272661 0.000001756 0.000006800 -0.000006649 -0.000008669 -0.000006891 -0.000006139 -0.000028090 0.000014314 0.000000832 0.000057188 0.000032032 0.000010753 -0.000014604 0.000007005 0.000020670 -0.000002755 -0.000001557 0.000041262 -0.000007820 0.000008402 0.000005151 -0.000005645 -0.000013592 -0.000014033 0.000003687 0.000005221 -0.000006401 0.000009057 -0.000006036 -0.000014237 286.1289191999998 AuxInfo=1/0/N:19,20,15,16,9,8,11,12,10,13,14,17,18,1,2,3,4,5,6,7/E:(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,20.1/rA:28FFFFFFO1CCC3C3C3C3C3C3C3CCC3C3HHHHHHHH/rB:;;;;;;;s8;s8;s9;s11;s7s10s12;s10;s11;s12;s1s2s3s14;s4s5s6s14;s15;s16s19;s8;s8;s9;s9;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000294098 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H8F6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1289191999998 0 1 AuxInfo=1/0/N:19,20,15,16,9,8,11,12,10,13,14,17,18,1,2,3,4,5,6,7/E:(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,20.1/rA:28FFFFFFO1CCC3C3C3C3C3C3C3CCC3C3HHHHHHHH/rB:;;;;;;;s8;s8;s9;s11;s7s10s12;s10;s11;s12;s1s2s3s14;s4s5s6s14;s15;s16s19;s8;s8;s9;s9;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8246.inp" -scrdir="/scratch/" chk=000294098-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 000294098 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 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000282 0.000082 0.023290 0.008377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.560892e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1653.4236425698 216 512 216 74 74 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 28 28 28 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 0 286.1289191999998 AuxInfo=1/0/N:19,20,15,16,9,8,11,12,10,13,14,17,18,1,2,3,4,5,6,7/E:(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,20.1/rA:28FFFFFFO1CCC3C3C3C3C3C3C3CCC3C3HHHHHHHH/rB:;;;;;;;s8;s8;s9;s11;s7s10s12;s10;s11;s12;s1s2s3s14;s4s5s6s14;s15;s16s19;s8;s8;s9;s9;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.249577 0.000000 2.272960 2.266749 0.000000 2.626646 4.191078 3.246118 0.000000 2.963090 4.067144 4.368122 2.271342 0.000000 4.150511 4.854169 4.427435 2.245507 2.270784 0.000000 5.219199 4.802144 5.411168 4.545636 3.398216 2.753079 0.000000 4.406660 2.923037 3.267257 4.805303 4.849740 4.314506 3.559042 0.000000 5.516564 4.303383 3.955515 5.383666 5.828887 4.703725 4.203732 1.557366 0.000000 3.689689 2.907536 3.161581 3.595617 3.433920 2.863683 2.422602 1.517659 2.477943 0.000000 6.400259 5.390915 5.134265 5.781607 6.007442 4.519317 3.692847 2.561802 1.520888 2.895768 0.000000 6.164564 5.384180 5.392526 5.331447 5.150125 3.657718 2.426276 2.895814 2.559053 2.553459 1.427527 0.000000 4.949346 4.317710 4.626677 4.311209 3.770364 2.722513 1.264221 2.509753 2.959973 1.524268 2.535085 1.487418 0.000000 2.438899 2.439290 2.449355 2.412768 2.454092 2.443070 3.055081 2.561961 3.547192 1.367696 4.111425 3.733253 2.550524 0.000000 7.753815 6.730585 6.332765 6.993307 7.333616 5.661810 4.861510 3.854570 2.555377 4.307637 1.414366 2.443289 3.816110 5.491926 0.000000 7.358332 6.712301 6.738636 6.242006 5.898959 4.258193 2.886137 4.296663 3.866937 3.854975 2.473658 1.421525 2.502267 4.924875 2.825739 0.000000 1.402170 1.422331 1.426203 2.822189 3.214657 3.774466 4.461126 3.031095 4.141300 2.508979 5.106871 5.019478 3.934689 1.515734 6.453771 6.310187 0.000000 2.760378 3.696762 3.421634 1.422830 1.409496 1.408474 3.166299 3.958646 4.708795 2.545816 4.945769 4.279828 3.072537 1.517591 6.242349 5.174926 2.562509 0.000000 8.721577 7.824889 7.499821 7.696664 7.867636 6.055478 5.101541 4.985640 3.855218 5.177010 2.457258 2.819940 4.307022 6.351534 1.412081 2.439834 7.490649 6.875400 0.000000 8.551765 7.820694 7.679343 7.369629 7.240830 5.452746 4.287705 5.168158 4.373982 4.999409 2.853199 2.450578 3.797988 6.118132 2.455960 1.405312 7.433040 6.419600 1.418330 0.000000 5.079590 3.329316 4.209627 5.660230 5.319810 4.960431 3.555927 1.106882 2.185843 2.155303 2.846235 3.043874 2.708398 3.294478 4.028045 4.304222 3.776146 4.646923 5.044174 5.161290 0.000000 3.984051 2.280537 2.620456 4.865670 5.107551 4.871997 4.453844 1.098323 2.190406 2.195402 3.502591 3.967383 3.485825 2.740755 4.700883 5.379031 2.611361 4.240955 5.932396 6.218774 1.782234 0.000000 5.260134 4.395263 3.458391 4.918004 5.791571 4.540413 4.702975 2.180704 1.108576 2.770760 2.165442 3.142906 3.453022 3.490105 3.016685 4.405234 3.954672 4.523684 4.303753 4.872434 3.089590 2.479108 0.000000 6.262116 4.793819 4.544199 6.383272 6.833225 5.805317 5.130256 2.182043 1.105189 3.438234 2.165126 3.396205 3.927411 4.492483 2.720031 4.581537 4.864502 5.748073 4.098642 4.864130 2.488378 2.519061 1.774428 0.000000 8.181194 7.058044 6.520621 7.567772 8.099607 6.472919 5.823629 4.220836 2.758997 4.936642 2.174143 3.438828 4.704529 6.072880 1.096320 3.921946 6.842142 6.939138 2.175700 3.446850 4.432942 4.880845 3.080498 2.540571 0.000000 7.457337 6.983901 7.164074 6.248065 5.600202 4.099001 2.550887 4.886223 4.724591 4.177274 3.451912 2.166514 2.675242 5.090852 3.920233 1.094927 6.554551 5.101367 3.444593 2.187066 4.841884 5.960889 5.243149 5.510410 5.016457 0.000000 9.753161 8.832676 8.429852 8.688852 8.940825 7.072117 6.176426 5.960212 4.728724 6.241790 3.445499 3.915507 5.402583 7.408066 2.174574 3.432270 8.508143 7.925236 1.095572 2.181786 5.999861 6.856492 5.113414 4.806768 2.499961 4.354226 0.000000 9.479555 8.823659 8.708277 8.166817 7.943701 6.137996 4.958578 6.227818 5.468653 5.977185 3.947859 3.445135 4.675025 7.048231 3.446774 2.174022 8.415034 7.212320 2.183725 1.094684 6.172882 7.290359 5.946761 5.937161 4.348789 2.530579 2.513606 0.000000 C13H8F6O 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 0 286.1289191999998 AuxInfo=1/0/N:19,20,15,16,9,8,11,12,10,13,14,17,18,1,2,3,4,5,6,7/E:(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,20.1/rA:28FFFFFFO1CCC3C3C3C3C3C3C3CCC3C3HHHHHHHH/rB:;;;;;;;s8;s8;s9;s11;s7s10s12;s10;s11;s12;s1s2s3s14;s4s5s6s14;s15;s16s19;s8;s8;s9;s9;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6204086 0.2257998 0.1897760 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= 9316 NPrTT= 49272 LenC2= 8177 LenP2D= 27047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.02D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1172.82003481235 -1172.36498240950 0.455052402856 -1172.80794878828 -0.442966378787 -1173.14026633125 -0.332317542968 -1173.17001591804 -0.029749586787 -1173.18809294350 -0.018077025462 -1173.18893290987 -0.000839966372 -1173.18931864013 -0.000385730262 -1173.18934985357 -0.000031213435 -1173.18920007210 0.000149781468 -1173.18919954923 0.000000522869 -1173.18920063232 -0.000001083092 -1173.18920074744 -0.000000115112 -1173.18920088654 -0.000000139108 -1173.18920089142 -0.000000004880 -1173.18920089208 -0.000000000655 -1173.18920089212 -0.000000000037 -1173.18920089213 -0.000000000012 -1173.18920089 18 1.167972294667e+03 -6.070077734064e+03 2.075492595935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752382. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.21D-14 1.15D-09 XBig12= 4.61D+02 1.17D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.21D-14 1.15D-09 XBig12= 9.28D+01 2.09D+00. 84 vectors produced by pass 2 Test12= 1.21D-14 1.15D-09 XBig12= 4.52D-01 7.31D-02. 84 vectors produced by pass 3 Test12= 1.21D-14 1.15D-09 XBig12= 4.26D-04 2.44D-03. 77 vectors produced by pass 4 Test12= 1.21D-14 1.15D-09 XBig12= 1.58D-07 3.28D-05. 15 vectors produced by pass 5 Test12= 1.21D-14 1.15D-09 XBig12= 1.57D-11 2.64D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.15D-09 XBig12= 4.41D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 431 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.414 -2.734 140.157 11.769 -15.744 92.881 374.138 -24.418 289.184 32.093 -60.295 184.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1877.900S 2018-04-16T11:14:52.000+02:00 -24.32317 -24.32108 -24.31890 -24.31622 -24.31093 -24.31059 -18.78506 -10.17848 -10.17268 -10.02273 -9.99109 -9.99053 -9.95635 -9.94855 -9.94686 -9.94439 -9.94251 -9.93695 -9.93688 -9.93562 -1.20908 -1.19986 -1.13319 -1.12626 -1.12416 -1.11902 -0.98098 -0.83045 -0.81127 -0.76532 -0.72171 -0.70921 -0.67901 -0.66559 -0.61942 -0.60437 -0.58202 -0.56350 -0.55166 -0.54048 -0.53598 -0.52497 -0.51936 -0.51287 -0.48176 -0.47006 -0.45639 -0.43615 -0.42712 -0.41379 -0.40964 -0.40755 -0.40537 -0.39787 -0.39581 -0.39274 -0.38758 -0.38459 -0.37821 -0.37530 -0.37006 -0.36710 -0.36559 -0.36170 -0.35863 -0.34928 -0.34800 -0.33533 -0.33410 -0.32376 -0.29016 -0.25897 -0.25294 -0.23437 -0.14504 -0.09865 -0.06805 -0.02756 -0.00962 0.01458 0.02587 0.03289 0.04418 0.06421 0.07557 0.08011 0.09130 0.10331 0.10984 0.11378 0.12339 0.13125 0.13357 0.13676 0.14801 0.16315 0.16784 0.18373 0.18754 0.19200 0.19824 0.22125 0.22568 0.22943 0.23986 0.25248 0.25588 0.26704 0.27905 0.28892 0.29839 0.30349 0.30529 0.30867 0.32504 0.32993 0.33117 0.34118 0.34492 0.35278 0.36175 0.36411 0.37507 0.38194 0.39556 0.39781 0.40790 0.40984 0.43150 0.44179 0.45633 0.46313 0.46898 0.48135 0.49860 0.50823 0.51647 0.52775 0.53198 0.56415 0.59082 0.60821 0.63420 0.64319 0.65637 0.70842 0.71350 0.72509 0.73014 0.73819 0.74999 0.77901 0.78812 0.80262 0.81485 0.83220 0.84849 0.86154 0.87950 0.89133 0.90816 0.92758 0.94483 0.95371 0.97312 0.97764 0.98021 0.99118 0.99632 1.03217 1.04985 1.05614 1.06286 1.09196 1.10915 1.11336 1.12944 1.14956 1.16071 1.17261 1.18000 1.18562 1.20841 1.23665 1.26791 1.27277 1.28161 1.41369 1.44049 1.70388 1.78413 1.84148 1.86882 1.91875 2.15981 2.20437 22.20003 22.35730 22.38157 22.45201 22.50928 22.54750 22.57293 22.58742 22.64207 22.66896 22.68210 22.70960 22.75570 41.53845 52.88831 52.92099 52.92991 52.94911 53.03430 53.06541 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 F F F F F F O C C C C C C C C C C C C C H H H H H H H H -0.128627 -0.154465 -0.157774 -0.148497 -0.133917 -0.145895 -0.165615 -0.604406 -0.561996 0.313672 0.370466 0.158898 -0.044669 0.000208 -0.391756 -0.342203 0.262705 0.271784 -0.217640 -0.239519 0.257043 0.279046 0.261312 0.251000 0.244802 0.283576 0.238772 0.243697 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 F F F F F F O C C C C C C C C C C C C C -0.128627 -0.154465 -0.157774 -0.148497 -0.133917 -0.145895 -0.165615 -0.068318 -0.049685 0.313672 0.370466 0.158898 -0.044669 0.000208 -0.146954 -0.058627 0.262705 0.271784 0.021132 0.004178 0.00000 -2.57058557e+00 1.52772490e+00 -2.70824739e-01 2.08413925e+02 -2.73390292e+00 1.40157264e+02 1.17688916e+01 -1.57438933e+01 9.28810035e+01 -7.4704 -5.8403 -0.0005 0.0007 0.0008 4.3017 20.0607 39.3878 57.2335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8171 39.2958 57.2310 62.7011 83.5915 133.3708 156.5488 168.7106 178.8094 207.3783 227.1794 278.4302 280.2490 286.7727 303.2097 314.2756 366.9985 418.6938 424.9533 431.0321 463.5004 467.4356 487.0424 487.6079 493.9470 543.4687 593.5136 625.6031 636.2445 658.5329 680.6636 719.5580 739.3412 749.1068 796.9961 808.2702 867.8133 887.0250 897.3995 942.1920 955.7125 978.4197 989.0049 996.8498 1007.1987 1021.0978 1030.1841 1037.2543 1078.1050 1094.0161 1131.0907 1160.5645 1175.7490 1180.0417 1208.8741 1225.8596 1245.0519 1276.1981 1288.2986 1314.1014 1353.0078 1391.4321 1442.9085 1454.4652 1476.2448 1478.6944 1562.3905 1581.7635 1613.1543 1642.3160 2981.3023 3008.5238 3049.2973 3124.0827 3127.5808 3143.7467 3155.1820 3171.4416 10.6504 8.5378 7.2999 14.5558 5.5759 4.5424 11.9875 6.9900 13.1638 6.0839 4.7115 5.0741 17.2416 13.8318 5.1699 6.2725 5.3066 4.6165 7.2248 4.9674 17.2830 8.4456 9.1497 3.9367 7.6740 5.4761 10.6231 10.2298 5.5701 9.3779 4.1906 4.4185 5.2105 1.7382 3.1893 2.7525 5.5304 2.1013 1.6247 6.7195 7.1094 1.4278 6.0590 4.5735 1.3595 11.3704 2.3691 2.1637 10.3821 2.6087 1.9229 2.7408 1.2064 1.4837 2.2085 1.8815 2.5197 2.3710 1.5408 2.1495 1.5510 6.5603 2.3602 1.1926 1.1692 1.9774 10.3898 7.0946 6.6225 10.2753 1.0643 1.0672 1.0974 1.0951 1.0877 1.0894 1.0939 1.1005 0.0025 0.0078 0.0141 0.0337 0.0230 0.0476 0.1731 0.1172 0.2480 0.1542 0.1433 0.2318 0.7978 0.6702 0.2800 0.3650 0.4211 0.4768 0.7687 0.5437 2.1876 1.0872 1.2788 0.5515 1.1031 0.9530 2.2048 2.3589 1.3285 2.3961 1.1439 1.3479 1.6781 0.5747 1.1936 1.0595 2.4539 0.9741 0.7709 3.5145 3.8259 0.8053 3.4918 2.6777 0.8126 6.9849 1.4814 1.3716 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