Gaussian 09 GINC-KIMIK2031 CBGUSER 000188130 EM64L-G09RevD.01 26-Oct-2017 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 291.1519159999998 0 1 AuxInfo=1/0/N:20,17,16,13,12,7,11,10,9,8,14,15,19,18,21,1,2,4,3,5,6/E:(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32FFFFFOCC3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;;s10s11;s8;s1s9;s2s9;s11s13;s10;s3s15;s4s14;s11;s5s18s19;s7;s7;s12;s13;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9347.inp" -scrdir="/scratch/" chk=000188130.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 000188130 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 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 15 16 17 17 17 18 19 20 20 20 14 15 18 19 21 7 8 9 22 23 10 13 14 15 12 17 12 16 20 24 16 25 19 18 26 27 28 29 21 21 30 31 32 1.3254 1.3292 1.3284 1.3283 1.3259 1.4415 1.3938 1.5056 1.1054 1.113 1.4195 1.3929 1.4055 1.4031 1.3937 1.4909 1.4095 1.3977 1.4946 1.0893 1.4015 1.0857 1.4046 1.4037 1.0883 1.102 1.1003 1.0971 1.4028 1.4024 1.0995 1.0974 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 6 6 6 9 9 22 6 6 10 7 7 14 8 8 12 12 12 16 10 10 11 8 8 16 1 1 9 2 2 9 11 11 13 10 10 10 27 27 28 3 3 15 4 4 14 11 11 11 30 30 31 5 5 18 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 8 9 22 23 22 23 23 10 13 13 14 15 15 12 17 17 16 20 20 11 24 24 16 25 25 9 19 19 9 18 18 13 26 26 27 28 29 28 29 29 15 21 21 14 21 21 30 31 32 31 32 32 18 19 19 118.3256 110.8231 110.3978 101.1056 113.3351 110.794 109.7169 112.9704 125.0301 121.9962 120.44 122.3135 117.2372 117.7546 120.7342 121.5072 119.6268 119.4813 120.8918 121.1804 119.4337 119.3859 118.8857 121.5858 119.5272 118.9484 119.2052 121.8463 119.479 118.563 121.9576 120.5556 120.3023 119.142 111.6969 110.7553 112.2271 106.6994 107.485 107.7156 120.1908 120.095 119.7142 120.2418 120.0255 119.7326 111.1734 112.7491 111.2813 107.0186 107.2967 107.0309 120.1981 120.2923 119.5095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 7 7 6 6 22 22 23 23 6 6 13 13 6 6 10 10 7 7 15 15 7 7 14 14 8 8 17 17 8 8 8 12 12 12 16 16 20 20 12 12 20 20 12 12 12 16 16 16 8 8 25 25 1 1 9 9 2 2 9 9 3 3 15 15 4 4 14 14 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 7 7 7 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 17 17 17 17 17 17 12 12 12 12 16 16 16 16 20 20 20 20 20 20 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 9 22 23 10 13 14 15 14 15 14 15 12 17 12 17 16 25 16 25 1 19 1 19 2 18 2 18 11 24 11 24 27 28 29 27 28 29 10 24 10 24 13 26 13 26 30 31 32 30 31 32 11 26 11 26 4 21 4 21 3 21 3 21 5 19 5 19 5 18 5 18 82.0969 -44.3135 -160.4049 171.3404 -9.3135 24.6029 -156.5383 149.3657 -31.7755 -86.7963 92.0625 179.565 0.2812 0.1964 -179.0875 -179.6049 -0.0105 -0.3148 179.2796 -0.4237 179.5197 -179.339 0.6045 0.4809 -179.2598 179.3743 -0.3664 0.0588 -179.9139 179.3368 -0.6359 -20.94 97.8441 -141.7317 159.8033 -81.4126 39.0116 -0.1882 179.7845 179.9363 -0.091 0.0672 -179.7896 179.9408 0.0841 60.9191 -178.8978 -58.6221 -118.9548 1.2283 121.5041 0.1787 -179.963 -179.4243 0.4341 -0.3065 179.5356 179.7501 -0.4077 0.2506 -179.81 179.9936 -0.067 0.0998 -179.7816 -179.8397 0.279 -0.0868 179.7944 -179.9294 -0.0481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9490 LenP2D= 30671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.61D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00442 0.00837 0.01285 0.01473 0.01525 0.01578 0.01953 0.01977 0.02006 0.02023 0.02034 0.02041 0.02046 0.02049 0.02055 0.02058 0.02079 0.02093 0.02106 0.02132 0.02398 0.02460 0.06889 0.07179 0.07200 0.07211 0.07341 0.08001 0.11895 0.14286 0.15883 0.15998 0.16000 0.16000 0.16001 0.16003 0.16081 0.16102 0.16164 0.21631 0.22851 0.23486 0.23560 0.24417 0.24631 0.24996 0.24999 0.25000 0.25003 0.25022 0.25031 0.25059 0.25268 0.27209 0.28978 0.31762 0.32361 0.33068 0.33232 0.33371 0.33541 0.33719 0.33751 0.33792 0.33969 0.34042 0.34850 0.34939 0.35005 0.35092 0.39054 0.41167 0.41476 0.41720 0.42476 0.44226 0.45014 0.45119 0.45277 0.45577 0.46330 0.46528 0.50729 0.51085 0.56291 0.59878 0.60075 0.60269 0.60902 RFO step: Lambda=-8.09085674D-07. 1 2 3 0.00187380 0.00000172 0.00000000 0.00000139 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 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.63023 2.64422 2.62311 2.62258 2.61855 2.77445 2.68349 2.87745 2.08692 2.08258 2.69329 2.66485 2.66974 2.66340 2.66619 2.86298 2.68639 2.66957 2.87105 2.07454 2.67553 2.06676 2.65983 2.66086 2.07170 2.08972 2.08873 2.08468 2.65974 2.66293 2.09092 2.08553 2.09096 2.08166 1.96052 1.94633 1.80216 1.92774 1.92157 1.90108 1.99013 2.17771 2.11509 2.11175 2.13877 2.03267 2.05361 2.09831 2.13126 2.05623 2.10699 2.11997 2.14128 2.06319 2.07871 2.08399 2.12577 2.07338 2.08670 2.06195 2.13446 2.08553 2.05541 2.14220 2.11617 2.09037 2.07665 1.94021 1.94042 1.93663 1.85274 1.89325 1.89786 2.10745 2.09537 2.08036 2.10573 2.09116 2.08628 1.94506 1.94436 1.94456 1.87907 1.86816 1.87900 2.09717 2.09574 2.09025 1.30083 -0.87400 -2.91272 -3.00214 0.16352 1.04908 -2.09157 -3.04905 0.09348 -0.94884 2.19369 -3.11901 0.02066 -0.00053 3.13914 3.11718 -0.01382 0.00129 -3.12971 0.03248 -3.12260 -3.11000 0.01811 -0.02695 3.12434 3.11553 -0.01635 -0.00064 -3.14040 -3.14027 0.00316 -1.08906 0.97099 3.08556 2.05052 -2.17262 -0.05805 0.00101 3.14075 -3.13985 -0.00011 -0.00021 3.14069 3.14064 -0.00164 1.03999 3.13910 -1.04540 -2.10084 -0.00173 2.09696 -0.00091 3.14137 3.13041 -0.01050 -0.01277 3.12141 -3.14106 -0.00688 0.01396 -3.12873 -3.13718 0.00331 -0.00003 -3.13390 -3.14053 0.00879 -0.00669 3.12718 -3.14093 -0.00706 -0.00006 -0.00001 -0.00023 -0.00022 -0.00017 -0.00026 0.00013 0.00009 0.00000 0.00001 0.00003 0.00009 0.00010 -0.00004 0.00010 0.00004 -0.00004 0.00003 0.00002 0.00001 0.00000 0.00002 0.00005 0.00003 0.00001 -0.00002 -0.00001 0.00004 0.00008 0.00004 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00006 -0.00006 -0.00002 0.00000 0.00019 -0.00019 0.00000 -0.00004 0.00001 0.00003 -0.00005 0.00022 -0.00017 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00003 0.00006 -0.00005 -0.00001 0.00003 0.00002 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00002 0.00004 -0.00006 -0.00001 -0.00004 -0.00002 -0.00003 0.00004 0.00005 0.00003 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00014 -0.00012 -0.00012 -0.00019 0.00011 0.00005 0.00003 -0.00001 -0.00009 0.00003 0.00003 0.00001 0.00009 0.00004 -0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00007 0.00007 0.00001 0.00009 0.00004 0.00001 0.00000 0.00001 0.00024 0.00015 0.00014 -0.00001 -0.00010 -0.00021 0.00002 -0.00003 -0.00002 0.00005 -0.00022 0.00019 0.00003 -0.00002 0.00009 -0.00007 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00004 -0.00014 0.00010 0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00004 0.00004 0.00004 0.00005 -0.00006 0.00004 0.00011 -0.00018 0.00008 -0.00006 -0.00002 0.00003 0.00006 -0.00008 0.00003 0.00002 0.00004 -0.00003 -0.00003 -0.00003 -0.00009 0.00003 0.00006 -0.00019 -0.00028 -0.00037 -0.00074 -0.00081 0.00055 0.00058 0.00078 0.00081 0.00060 0.00063 -0.00018 0.00010 -0.00011 0.00017 0.00023 0.00015 0.00015 0.00007 -0.00013 0.00004 -0.00016 0.00002 -0.00013 -0.00003 -0.00010 0.00000 -0.00004 -0.00004 -0.00033 -0.00033 0.00461 0.00472 0.00449 0.00491 0.00502 0.00478 0.00015 0.00015 0.00000 0.00000 -0.00011 -0.00011 0.00004 0.00004 0.00015 0.00014 0.00014 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00004 0.00004 0.00008 0.00015 -0.00009 -0.00002 0.00005 0.00009 -0.00005 -0.00001 0.00006 0.00004 0.00002 0.00000 0.00006 0.00008 -0.00001 0.00001 0.00000 0.00008 -0.00026 -0.00023 -0.00015 -0.00068 0.00029 0.00033 0.00002 0.00003 0.00003 0.00015 0.00003 -0.00013 0.00011 0.00006 -0.00019 0.00003 -0.00004 0.00005 -0.00012 -0.00004 0.00002 -0.00004 0.00000 -0.00004 -0.00011 0.00009 0.00010 -0.00003 0.00000 0.00001 0.00002 0.00012 0.00010 0.00021 0.00032 -0.00021 -0.00020 -0.00020 0.00061 -0.00058 -0.00003 -0.00024 0.00023 0.00001 -0.00012 0.00083 -0.00072 0.00004 0.00003 -0.00007 0.00010 -0.00012 0.00002 0.00006 -0.00006 -0.00001 -0.00004 -0.00006 0.00010 -0.00003 0.00003 0.00000 -0.00006 -0.00004 0.00010 0.00010 -0.00007 -0.00003 0.00049 -0.00028 -0.00021 0.00021 -0.00016 -0.00005 0.00011 0.00007 -0.00018 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00018 0.00006 0.00012 -0.00149 -0.00144 -0.00148 0.00072 0.00046 0.00075 0.00071 0.00093 0.00090 0.00041 0.00038 0.00024 0.00011 0.00048 0.00035 -0.00011 0.00007 -0.00039 -0.00021 0.00003 -0.00016 0.00006 -0.00013 0.00015 0.00025 0.00012 0.00022 -0.00020 -0.00006 -0.00007 0.00007 -0.00249 -0.00185 -0.00218 -0.00262 -0.00198 -0.00231 -0.00016 -0.00030 0.00014 0.00000 0.00025 0.00024 -0.00005 -0.00006 -0.00147 -0.00144 -0.00147 -0.00116 -0.00114 -0.00116 0.00002 0.00003 -0.00016 -0.00015 -0.00002 -0.00018 0.00017 0.00001 0.00001 -0.00008 -0.00009 -0.00017 -0.00010 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0.00003 0.00022 0.00002 0.00022 -0.00024 -0.00010 -0.00040 -0.00026 0.00213 0.00287 0.00231 0.00229 0.00304 0.00247 -0.00001 -0.00015 0.00014 -0.00001 0.00013 0.00013 -0.00001 -0.00001 -0.00132 -0.00130 -0.00133 -0.00117 -0.00115 -0.00118 -0.00001 -0.00001 -0.00012 -0.00011 0.00007 -0.00003 0.00008 -0.00002 0.00006 0.00001 -0.00013 -0.00018 -0.00004 -0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00009 0.00006 2.63023 2.64435 2.62271 2.62223 2.61828 2.77357 2.68389 2.87783 2.08698 2.08260 2.69323 2.66503 2.66980 2.66328 2.66639 2.86308 2.68619 2.66963 2.87104 2.07458 2.67544 2.06672 2.65989 2.66081 2.07171 2.08961 2.08869 2.08478 2.65993 2.66293 2.09094 2.08555 2.09099 2.08203 1.96077 1.94669 1.80248 1.92743 1.92116 1.90090 1.99071 2.17712 2.11511 2.11129 2.13919 2.03271 2.05348 2.09924 2.13047 2.05626 2.10707 2.11985 2.14138 2.06304 2.07876 2.08403 2.12571 2.07340 2.08653 2.06200 2.13459 2.08547 2.05549 2.14218 2.11611 2.09028 2.07679 1.94035 1.94040 1.93655 1.85327 1.89308 1.89747 2.10775 2.09515 2.08029 2.10586 2.09128 2.08602 1.94512 1.94436 1.94459 1.87905 1.86812 1.87896 2.09690 2.09582 2.09043 1.29916 -0.87572 -2.91456 -3.00216 0.16317 1.05038 -2.09028 -3.04734 0.09518 -0.94782 2.19470 -3.11895 0.02087 -0.00016 3.13966 3.11730 -0.01360 0.00104 -3.12985 0.03237 -3.12273 -3.11010 0.01799 -0.02693 3.12457 3.11556 -0.01613 -0.00088 -3.14050 -3.14067 0.00290 -1.08693 0.97386 3.08786 2.05281 -2.16958 -0.05558 0.00100 3.14060 -3.13971 -0.00011 -0.00008 3.14082 3.14063 -0.00166 1.03867 3.13780 -1.04673 -2.10201 -0.00288 2.09578 -0.00092 3.14136 3.13029 -0.01061 -0.01270 3.12138 -3.14097 -0.00689 0.01402 -3.12872 -3.13731 0.00313 -0.00008 -3.13391 -3.14053 0.00883 -0.00670 3.12714 -3.14084 -0.00700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000055 0.007828 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.836208e-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 R30 R31 R32 R33 1 2 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 15 16 17 17 17 18 19 20 20 20 14 15 18 19 21 7 8 9 22 23 10 13 14 15 12 17 12 16 20 24 16 25 19 18 26 27 28 29 21 21 30 31 32 1.3919 1.3993 1.3881 1.3878 1.3857 1.4682 1.42 1.5227 1.1044 1.1021 1.4252 1.4102 1.4128 1.4094 1.4109 1.515 1.4216 1.4127 1.5193 1.0978 1.4158 1.0937 1.4075 1.4081 1.0963 1.1058 1.1053 1.1032 1.4075 1.4092 1.1065 1.1036 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 6 6 6 9 9 22 6 6 10 7 7 14 8 8 12 12 12 16 10 10 11 8 8 16 1 1 9 2 2 9 11 11 13 10 10 10 27 27 28 3 3 15 4 4 14 11 11 11 30 30 31 5 5 18 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 8 9 22 23 22 23 23 10 13 13 14 15 15 12 17 17 16 20 20 11 24 24 16 25 25 9 19 19 9 18 18 13 26 26 27 28 29 28 29 29 15 21 21 14 21 21 30 31 32 31 32 32 18 19 19 119.2702 112.3295 111.5167 103.2564 110.4516 110.0977 108.924 114.0263 124.7737 121.1855 120.9941 122.5424 116.4635 117.6633 120.2245 122.1121 117.8132 120.7217 121.4651 122.6865 118.2121 119.1014 119.4039 121.7977 118.7957 119.5594 118.141 122.2953 119.4923 117.7665 122.7389 121.2476 119.7693 118.9831 111.166 111.1777 110.9609 106.1543 108.4752 108.7395 120.7482 120.0561 119.1957 120.6493 119.8145 119.5348 111.4439 111.4034 111.4149 107.6626 107.0376 107.6589 120.1589 120.077 119.7626 -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 = 0.0002|-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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 8 8 7 7 6 6 22 22 23 23 6 6 13 13 6 6 10 10 7 7 15 15 7 7 14 14 8 8 17 17 8 8 8 12 12 12 16 16 20 20 12 12 20 20 12 12 12 16 16 16 8 8 25 25 1 1 9 9 2 2 9 9 3 3 15 15 4 4 14 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 7 7 7 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 17 17 17 17 17 17 12 12 12 12 16 16 16 16 20 20 20 20 20 20 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 9 22 23 10 13 14 15 14 15 14 15 12 17 12 17 16 25 16 25 1 19 1 19 2 18 2 18 11 24 11 24 27 28 29 27 28 29 10 24 10 24 13 26 13 26 30 31 32 30 31 32 11 26 11 26 4 21 4 21 3 21 3 21 5 19 5 19 5 18 5 74.5321 -50.0765 -166.8863 -172.01 9.3692 60.1081 -119.8384 -174.6978 5.3558 -54.3646 125.6889 -178.706 1.1836 -0.0302 179.8594 178.6015 -0.7917 0.0739 -179.3192 1.8607 -178.912 -178.1897 1.0376 -1.5444 179.0117 178.5069 -0.937 -0.0369 -179.9318 -179.9244 0.1808 -62.3986 55.6337 176.7893 117.486 -124.4817 -3.3261 0.0577 179.9517 -179.9 -0.0061 -0.0121 179.9485 179.9453 -0.0941 59.587 179.8572 -59.8971 -120.3691 -0.0989 120.1468 -0.0521 179.9871 179.3594 -0.6015 -0.7314 178.8438 -179.9692 -0.394 0.7998 -179.2632 -179.7472 0.1898 -0.0018 -179.559 -179.9392 0.5035 -0.3835 179.1741 -179.9623 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.1519159999998 AuxInfo=1/0/N:20,17,16,13,12,7,11,10,9,8,14,15,19,18,21,1,2,4,3,5,6/E:(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32FFFFFOCC3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;;s10s11;s8;s1s9;s2s9;s11s13;s10;s3s15;s4s14;s11;s5s18s19;s7;s7;s12;s13;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.710316 0.000000 5.443755 2.707386 0.000000 2.720422 5.446716 4.731193 0.000000 4.721023 4.715179 2.735849 2.735870 0.000000 2.408303 4.215068 6.037356 4.952168 6.321451 0.000000 2.813209 2.864383 4.916863 4.896582 5.673185 1.441509 0.000000 3.056809 4.742668 6.453942 5.339788 6.692158 1.393836 2.434628 0.000000 2.352755 2.360326 3.659317 3.661700 4.167780 2.426477 1.505594 3.157588 0.000000 3.689733 6.153213 7.792726 6.037165 7.756212 2.345609 3.677387 1.419460 4.434183 0.000000 5.286018 6.768852 8.161208 6.976224 8.254335 4.174009 5.090375 2.784979 5.550339 2.442022 0.000000 4.778015 7.017434 8.535429 6.809711 8.458583 3.627490 4.834781 2.408317 5.468104 1.393746 1.409521 0.000000 3.782305 4.349425 5.934988 5.534059 6.416622 2.472213 2.886823 1.392912 3.275452 2.459745 2.430946 2.807047 0.000000 1.325439 3.617303 4.118367 2.370020 3.640363 2.787149 2.527112 3.419500 1.405467 4.422702 5.638445 5.427842 3.723697 0.000000 3.609281 1.329217 2.368702 4.117657 3.638951 3.716849 2.548340 4.282692 1.403113 5.643756 6.391037 6.546436 4.021768 2.397741 0.000000 4.859884 5.537502 6.915193 6.383732 7.276675 3.721097 4.284124 2.406344 4.603715 2.822156 1.397702 2.426549 1.401510 4.894369 5.244215 0.000000 3.816418 6.918622 8.580865 6.347665 8.367267 2.725376 4.154386 2.530001 5.007569 1.490941 3.815898 2.517415 3.819488 4.841358 6.350855 4.312943 0.000000 4.115351 2.349791 1.328443 3.636999 2.365804 4.850834 3.843964 5.321148 2.454419 6.615976 7.189358 7.427849 4.965390 2.789972 1.403733 6.036151 7.332761 0.000000 2.355139 4.118379 3.637549 1.328343 2.366554 4.173563 3.830263 4.645528 2.455950 5.597436 6.518914 6.450220 4.722008 1.404645 2.789347 5.728231 6.057108 2.423307 0.000000 6.657048 8.053774 9.304524 8.119516 9.338101 5.667496 6.562638 4.279540 6.960437 3.799394 1.494627 2.508834 3.804985 7.001213 7.709053 2.516463 5.024790 8.412073 7.757865 0.000000 3.631039 3.629031 2.366735 2.365457 1.325933 5.035022 4.347263 5.472133 2.841849 6.596124 7.245826 7.384834 5.265744 2.427662 2.427009 6.252354 7.207164 1.402785 1.402367 8.433220 0.000000 3.819298 2.602609 5.020299 5.757179 6.207297 2.100136 1.105390 2.636372 2.192523 3.940328 4.968335 4.921588 2.705092 3.415650 2.764929 4.026370 4.634763 4.145771 4.609939 6.375974 4.902813 0.000000 3.180601 3.305474 5.383506 5.319175 6.149448 1.983614 1.112976 3.254615 2.166863 4.287936 5.997657 5.564252 3.926723 3.039169 3.099038 5.305234 4.416321 4.354606 4.313468 7.483789 4.848389 1.814036 0.000000 5.516895 8.080607 9.576816 7.533767 9.358940 4.493865 5.789403 3.401427 6.452241 2.149695 2.163346 1.089283 3.896282 6.308940 7.582278 3.409750 2.727368 8.443019 7.305812 2.702603 8.318979 5.922554 6.428371 0.000000 3.906630 3.384865 4.988243 5.360101 5.796534 2.770134 2.609673 2.168704 2.752436 3.448984 3.409204 3.892700 1.085738 3.475163 3.179072 2.154746 4.697634 4.132032 4.363795 4.669810 4.643519 2.252534 3.706055 4.981889 0.000000 5.630281 5.665538 6.858292 6.827810 7.373047 4.615321 4.944015 3.390060 5.099269 3.910496 2.161744 3.416955 2.152749 5.464969 5.480308 1.088348 5.401245 6.148738 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-12.2535 55.9452 5.7953 -10.7706 29.3253 0.9592 -5566.2906 -1106.9187 -1860.8017 -196.9637 670.0124 -67.8305 50.5769 721.0875 32.6771 -1179.9530 -1264.7897 -501.7729 19.0830 237.9476 -20.9085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.1519159999998 AuxInfo=1/0/N:20,17,16,13,12,7,11,10,9,8,14,15,19,18,21,1,2,4,3,5,6/E:(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32FFFFFOCC3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;;s10s11;s8;s1s9;s2s9;s11s13;s10;s3s15;s4s14;s11;s5s18s19;s7;s7;s12;s13;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846920 0.000000 5.581083 2.770042 0.000000 2.771705 5.580370 4.841583 0.000000 4.822618 4.824272 2.798859 2.793638 0.000000 3.006885 3.979675 5.936499 5.334196 6.451080 0.000000 2.885347 2.918293 5.001486 4.982912 5.765333 1.468177 0.000000 4.028155 4.083079 5.978709 5.940815 6.716226 1.420040 2.492140 0.000000 2.423487 2.426139 3.735148 3.733517 4.242847 2.484516 1.522679 3.178162 0.000000 4.627382 5.463416 7.139867 6.522202 7.574270 2.386597 3.745020 1.425226 4.375668 0.000000 6.540873 5.693789 7.179105 7.865787 8.141851 4.257354 5.198663 2.841057 5.573545 2.485515 0.000000 5.872380 6.105323 7.640384 7.454499 8.219241 3.681269 4.913201 2.426732 5.413340 1.410887 1.421576 0.000000 4.908837 3.383788 5.341766 6.415472 6.590310 2.507852 2.951406 1.410178 3.386337 2.470079 2.464807 2.810803 0.000000 1.391858 3.688329 4.189762 2.428729 3.701371 3.091362 2.555379 3.873475 1.412765 4.759014 6.223293 5.850844 4.369040 0.000000 3.681100 1.399260 2.430637 4.181637 3.698447 3.594384 2.571738 3.902689 1.409409 5.180675 5.798506 5.969666 3.582563 2.399369 0.000000 6.104088 4.395030 6.036399 7.371956 7.347299 3.775836 4.364470 2.440012 4.678388 2.843330 1.412674 2.427048 1.415828 5.555764 4.690325 0.000000 4.410026 6.474250 8.073234 6.536451 8.101709 2.766206 4.221352 2.549597 4.914740 1.515022 3.879796 2.560940 3.852630 4.974213 5.989963 4.358282 0.000000 4.193055 2.403401 1.388088 3.703083 2.420896 4.781795 3.876930 5.000130 2.472975 6.140983 6.588810 6.818437 4.640666 2.801697 1.408065 5.542334 6.920828 0.000000 2.401321 4.192676 3.705613 1.387811 2.421366 4.406840 3.862726 4.973407 2.470194 5.780563 6.967822 6.709568 5.277267 1.407521 2.793865 6.299160 6.045580 2.436355 0.000000 7.973808 6.898289 8.170051 9.093853 9.182345 5.775739 6.694543 4.360290 6.996099 3.870061 1.519295 2.556536 3.863449 7.619408 7.083086 2.558226 5.115116 7.744688 8.242182 0.000000 3.691676 3.691629 2.421731 2.420006 1.385675 5.107759 4.379701 5.452192 2.857176 6.398847 7.130557 7.150241 5.388966 2.433581 2.428388 6.289103 6.939185 1.407474 1.409161 8.296234 0.000000 3.967199 2.447405 4.970840 5.869818 6.247040 2.136467 1.104351 2.747481 2.171008 4.117356 5.151404 5.109407 2.756886 3.461455 2.673126 4.128607 4.833885 4.079549 4.639894 6.586411 4.884351 0.000000 2.781768 3.719320 5.699428 5.138734 6.233543 2.027836 1.102055 3.332641 2.164791 4.411517 6.133752 5.694579 3.980337 2.826346 3.315196 5.386579 4.562458 4.529226 4.176585 7.645386 4.872024 1.795420 0.000000 6.540174 7.186328 8.620477 8.088895 9.013057 4.543912 5.867069 3.418727 6.366153 2.158747 2.178088 1.097801 3.908590 6.662710 6.986569 3.422665 2.753388 7.778662 7.481205 2.753592 8.000555 6.131936 6.568879 0.000000 4.961952 2.393039 4.613391 6.336544 6.208355 2.806417 2.670554 2.193188 2.995092 3.469858 3.442417 3.904179 1.093683 4.208242 2.890748 2.166211 4.741307 4.029463 5.069628 4.723669 4.992790 2.184292 3.723846 5.001978 0.000000 6.898433 4.411350 5.918431 7.944009 7.541555 4.670313 5.020368 3.428058 5.211223 3.939565 2.176098 3.427161 2.170401 6.184541 4.933500 1.096295 5.454458 5.676473 6.804659 2.771501 6.574096 4.614744 6.074391 4.337198 2.473874 0.000000 4.627491 6.681239 8.537648 7.049058 8.689421 2.769172 4.168251 2.886055 5.139525 2.174398 4.513075 3.275302 4.215398 5.304246 6.296482 4.863919 1.105834 7.361585 6.516638 5.774397 7.452069 4.716624 4.302980 3.497116 4.993691 5.938041 0.000000 3.528285 6.342677 7.684908 5.594543 7.391194 2.695539 4.009773 2.841143 4.468182 2.174144 4.542304 3.314150 4.185444 4.246648 5.638709 4.864694 1.105307 6.447931 5.250273 5.820884 6.274590 4.826443 4.259764 3.560924 4.952685 5.938837 1.767686 0.000000 5.310101 7.456317 8.943227 7.252463 8.861762 3.857863 5.313776 3.465937 5.938765 2.169800 4.085624 2.665538 4.638630 5.912752 6.967482 4.870404 1.103167 7.821466 6.880124 5.069872 7.776257 5.902067 5.661129 2.395126 5.615115 5.949536 1.792489 1.795033 0.000000 8.136569 7.450677 8.416666 9.026873 9.154569 6.254529 7.223938 4.870823 7.366786 4.222646 2.182128 2.881421 4.513179 7.813758 7.469762 3.293825 5.316989 7.980907 8.305276 1.106468 8.380211 7.248747 8.173334 2.812970 5.403682 3.544387 6.120545 5.915299 5.123956 0.000000 8.494574 6.773490 7.959847 9.464548 9.231056 6.291014 7.018952 4.879244 7.240675 4.663757 2.179450 3.474759 4.078876 7.977183 7.117523 2.665341 6.020200 7.717812 8.525714 1.103615 8.400318 6.774801 8.026657 3.824407 4.741941 2.416801 6.643424 6.680932 6.081768 1.784162 0.000000 8.629086 7.683963 9.153167 9.957555 10.191599 6.247406 7.260291 4.871647 7.741746 4.224493 2.181779 2.883021 4.512332 8.390860 7.925483 3.292256 5.318966 8.687180 9.117079 1.106486 9.251266 7.118561 8.139524 2.816359 5.398787 3.541314 5.850592 6.167526 5.146540 1.779330 1.784135 0.000000 0.4385922 0.1835274 0.1592895 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= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 57765 LenC2= 9503 LenP2D= 30548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.64D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1151.02317684953 -1151.09323175781 -0.070054908279 -1151.24329781234 -0.150066054530 -1151.25652412983 -0.013226317496 -1151.26455874582 -0.008034615987 -1151.26495651608 -0.000397770261 -1151.26500064172 -0.000044125642 -1151.26500529824 -0.000004656512 -1151.26505758097 -0.000052282739 -1151.26505767475 -0.000000093773 -1151.26505798434 -0.000000309595 -1151.26505810159 -0.000000117246 -1151.26505812334 -0.000000021756 -1151.26505812382 -0.000000000473 -1151.26505812391 -0.000000000096 -1151.26505812389 0.000000000020 -1151.26505812 16 1.147398180322e+03 -6.120477433899e+03 2.115003558923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.32341240e-01 -4.92353529e-01 2.33582365e-02 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 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.011754912 0.013549485 0.052017716 -0.011509124 -0.041889254 -0.037305289 0.023761156 -0.001395687 -0.046750114 0.010838802 0.038109435 0.032887522 0.034329219 0.036981343 -0.013235725 -0.007001395 -0.013572512 0.001646905 0.002433696 -0.012267875 0.009507805 -0.002913547 -0.000282198 0.013228311 0.004076240 0.002505925 -0.006106021 0.000480056 -0.000544391 -0.003262390 -0.005882223 0.003999802 -0.000772724 -0.000782340 0.001061821 -0.003603786 0.003493267 -0.001078274 -0.006777394 0.017511442 -0.004113581 -0.039201115 0.008295079 0.034811900 0.033473896 0.000890584 0.000475615 -0.004623591 0.006281812 -0.008774085 0.010605446 -0.019556456 0.000864867 0.037652262 -0.009699181 -0.031657568 -0.026121365 -0.009083431 0.006235089 -0.002555050 -0.029601175 -0.032067805 0.011023996 0.003955665 -0.000798018 -0.003077799 0.001052319 0.000781104 -0.008661254 -0.003496590 0.000625766 0.003968622 0.003863569 -0.001001275 -0.004421677 -0.001738853 0.002139122 -0.004337954 0.000167652 0.000925590 -0.000396868 0.001917195 0.002738401 0.003250510 -0.005360067 0.000757221 0.001700376 -0.001329726 0.003946259 0.002890764 0.000863293 0.000561980 -0.004299301 -0.004502025 -0.001628204 0.001655284 0.052017716 0.016412367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1151.29312977025 -1151.29396484391 -0.000835073655 -1151.29396444809 0.000000395813 -1151.29402213566 -0.000057687567 -1151.29402190679 0.000000228871 -1151.29402246151 -0.000000554722 -1151.29402256434 -0.000000102826 -1151.29402257286 -0.000000008524 -1151.29402257326 -0.000000000397 -1151.29402257329 -0.000000000036 -1151.29402257332 -0.000000000026 -1151.29402257 11 1.146049086822e+03 -6.062889987461e+03 2.086967729045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13100 0.86128 1.03051 0.91583 1.41493 1.38640 1.11079 0.48762 0.47244 0.33299 1.13100 0.86129 1.02822 0.91986 1.32408 1.34227 1.24700 0.45506 0.45674 0.39684 1.13101 0.86127 1.03114 0.91777 1.41417 1.39159 1.10422 0.48665 0.47031 0.33527 1.13101 0.86127 1.03108 0.91824 1.31669 1.34278 1.25051 0.44312 0.44923 0.39946 1.13101 0.86126 1.03145 0.91824 1.28632 1.20909 1.41422 0.42909 0.38949 0.47116 1.13234 0.85932 0.94416 0.91578 1.03905 1.22513 1.15990 0.24414 0.39581 0.34590 1.17435 0.81414 0.73960 0.68122 0.81164 0.89299 0.90472 0.08842 0.13130 0.19399 1.17444 0.81388 0.77065 0.34963 0.78465 0.80571 0.94640 0.02991 0.11698 -0.02855 1.17429 0.81400 0.75016 0.38850 0.85689 0.87755 0.88827 0.13104 0.05826 -0.16210 1.17437 0.81396 0.75508 0.39190 0.87406 0.81664 0.89707 -0.03946 0.10929 -0.11545 1.17440 0.81406 0.75628 0.37928 0.85955 0.80692 0.91162 -0.02529 0.10856 -0.24918 1.17438 0.81398 0.74887 0.57351 0.87518 0.81683 0.92396 0.19950 0.22950 0.17245 1.17431 0.81409 0.74758 0.51197 0.89350 0.83825 0.91013 0.15012 0.23478 0.07250 1.17439 0.81394 0.76964 0.33692 0.90391 0.89552 0.72162 0.09502 0.07805 0.02847 1.17440 0.81393 0.76725 0.35668 0.83611 0.85726 0.82651 0.13293 0.09830 0.03859 1.17439 0.81404 0.75015 0.56401 0.86571 0.81165 0.93291 0.15083 0.21980 0.17377 1.17419 0.81431 0.72369 0.72467 0.93681 0.93083 0.86480 0.23068 0.23300 0.15528 1.17432 0.81405 0.76543 0.31177 0.91927 0.90767 0.71818 0.16314 0.13470 0.02177 1.17433 0.81405 0.76561 0.31688 0.85348 0.87558 0.81488 0.14430 0.12564 0.06149 1.17420 0.81432 0.72302 0.73165 0.89183 0.90928 0.92901 0.18047 0.20697 0.25151 1.17435 0.81406 0.76724 0.32620 0.82634 0.77858 0.93260 0.12907 0.09403 0.03588 0.51066 0.25147 0.50997 0.23064 0.51639 0.24707 0.51562 0.23801 0.51648 0.25012 0.50666 0.25460 0.50637 0.25130 0.51172 0.27452 0.50824 0.26284 0.51152 0.26497 0.50822 0.26274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F F F F F O C C C C C C C C C C C C C C C H H H H H H H H H H H -0.143783 -0.162355 -0.143400 -0.143392 -0.141324 -0.261534 -0.432386 0.236292 0.223147 0.322546 0.463785 -0.528151 -0.347236 0.182506 0.098061 -0.457258 -0.788258 0.069688 0.053765 -0.812266 0.121672 0.237873 0.259391 0.236540 0.246373 0.233400 0.238743 0.242333 0.213758 0.228917 0.223514 0.229040 0.00000 -4.88061081e-01 -5.34131317e-01 -7.46338570e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2405 -1.3576 -0.1897 1.8488 -116.9303 -118.8223 -124.7236 -11.0219 -0.8234 2.3033 3.2284 1.3365 -4.5649 -11.0219 -0.8234 2.3033 76.9575 -71.4468 93.8916 36.8201 -13.8111 25.8895 9.4523 -19.8885 25.1895 4.1131 -5554.1374 -1023.4836 -1975.7331 -343.0870 327.9078 -172.8639 176.4811 386.6289 180.4251 -1175.0186 -1247.4471 -508.6565 68.5822 134.4582 -75.3788 0 -1151.2940226 5.25E-9 1.037E-4 2.4002401,0.9936378,-3.3938779,-8.1945093,-0.6122007,1.712441 C01 [X(C15H11F5O1)] -0.4880611 -0.5341313 -0.0746339 @ 0.000016662 0.000024164 -0.000051837 -0.000014134 0.000005473 0.000017066 0.000005087 -0.000038338 0.000233988 -0.000112333 -0.000107022 -0.000159504 -0.000111086 -0.000136969 0.000012992 0.000273118 -0.000182573 -0.000286942 -0.000296116 0.000025430 0.000350005 -0.000170992 0.000099830 0.000144505 0.000031606 0.000017749 -0.000238764 0.000190518 -0.000099752 -0.000029853 -0.000007293 -0.000010753 0.000083678 -0.000074712 0.000062357 -0.000054934 0.000021827 0.000014764 -0.000082046 -0.000013141 -0.000038201 0.000120468 -0.000031869 -0.000013932 0.000048170 0.000021735 -0.000030652 -0.000041717 -0.000006427 -0.000021615 0.000014634 -0.000024509 0.000025379 -0.000334455 0.000170916 0.000158721 0.000227784 0.000027490 -0.000003023 -0.000002824 0.000125265 0.000147496 0.000012949 0.000044954 -0.000010010 -0.000020920 0.000048281 -0.000005900 -0.000036580 -0.000002618 0.000003939 0.000017107 0.000023169 -0.000003217 -0.000001482 -0.000014218 0.000017133 -0.000001806 -0.000039899 0.000026347 0.000013964 -0.000029015 0.000040254 0.000007589 -0.000013072 0.000008034 0.000038511 -0.000014406 0.000013002 0.000013040 -0.000003600 0.000015905 -0.000008392 -0.000021188 -0.000004021 -0.000004394 291.1519159999998 AuxInfo=1/0/N:20,17,16,13,12,7,11,10,9,8,14,15,19,18,21,1,2,4,3,5,6/E:(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32FFFFFOCC3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;;s10s11;s8;s1s9;s2s9;s11s13;s10;s3s15;s4s14;s11;s5s18s19;s7;s7;s12;s13;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000188130 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H11F5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.1519159999998 0 1 AuxInfo=1/0/N:20,17,16,13,12,7,11,10,9,8,14,15,19,18,21,1,2,4,3,5,6/E:(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32FFFFFOCC3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;;s10s11;s8;s1s9;s2s9;s11s13;s10;s3s15;s4s14;s11;s5s18s19;s7;s7;s12;s13;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10093.inp" -scrdir="/scratch/" chk=000188130-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 000188130 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 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000113 0.094310 0.029757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.425323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1678.5791811377 232 548 232 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.1519159999998 AuxInfo=1/0/N:20,17,16,13,12,7,11,10,9,8,14,15,19,18,21,1,2,4,3,5,6/E:(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32FFFFFOCC3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;;s10s11;s8;s1s9;s2s9;s11s13;s10;s3s15;s4s14;s11;s5s18s19;s7;s7;s12;s13;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846920 0.000000 5.581082 2.770042 0.000000 2.771706 5.580370 4.841583 0.000000 4.822618 4.824272 2.798859 2.793638 0.000000 3.006884 3.979674 5.936498 5.334196 6.451080 0.000000 2.885346 2.918293 5.001486 4.982912 5.765333 1.468176 0.000000 4.028155 4.083078 5.978708 5.940815 6.716226 1.420039 2.492139 0.000000 2.423487 2.426139 3.735147 3.733517 4.242846 2.484516 1.522679 3.178162 0.000000 4.627381 5.463415 7.139866 6.522202 7.574270 2.386598 3.745020 1.425226 4.375668 0.000000 6.540873 5.693789 7.179105 7.865787 8.141851 4.257355 5.198663 2.841058 5.573545 2.485516 0.000000 5.872380 6.105322 7.640383 7.454499 8.219241 3.681269 4.913200 2.426732 5.413339 1.410887 1.421576 0.000000 4.908838 3.383788 5.341765 6.415473 6.590310 2.507853 2.951407 1.410179 3.386337 2.470079 2.464807 2.810802 0.000000 1.391857 3.688329 4.189761 2.428729 3.701371 3.091362 2.555380 3.873475 1.412765 4.759014 6.223293 5.850844 4.369041 0.000000 3.681100 1.399261 2.430636 4.181637 3.698447 3.594384 2.571738 3.902689 1.409409 5.180675 5.798506 5.969666 3.582564 2.399369 0.000000 6.104088 4.395029 6.036399 7.371956 7.347298 3.775836 4.364470 2.440012 4.678388 2.843330 1.412673 2.427047 1.415828 5.555764 4.690325 0.000000 4.410026 6.474250 8.073233 6.536452 8.101709 2.766207 4.221352 2.549597 4.914740 1.515021 3.879796 2.560940 3.852630 4.974213 5.989963 4.358281 0.000000 4.193055 2.403402 1.388088 3.703083 2.420896 4.781794 3.876930 5.000130 2.472975 6.140983 6.588811 6.818437 4.640666 2.801697 1.408065 5.542334 6.920828 0.000000 2.401321 4.192677 3.705613 1.387811 2.421366 4.406840 3.862727 4.973407 2.470194 5.780563 6.967822 6.709568 5.277267 1.407521 2.793865 6.299160 6.045579 2.436355 0.000000 7.973809 6.898289 8.170051 9.093854 9.182345 5.775739 6.694543 4.360291 6.996099 3.870061 1.519295 2.556536 3.863449 7.619408 7.083087 2.558226 5.115116 7.744688 8.242182 0.000000 3.691676 3.691629 2.421731 2.420005 1.385675 5.107758 4.379701 5.452192 2.857175 6.398847 7.130557 7.150241 5.388966 2.433581 2.428387 6.289102 6.939185 1.407474 1.409161 8.296234 0.000000 3.967199 2.447405 4.970840 5.869819 6.247040 2.136466 1.104351 2.747481 2.171009 4.117356 5.151405 5.109407 2.756886 3.461455 2.673127 4.128607 4.833885 4.079550 4.639894 6.586411 4.884352 0.000000 2.781768 3.719319 5.699427 5.138735 6.233543 2.027835 1.102054 3.332641 2.164791 4.411517 6.133752 5.694578 3.980337 2.826346 3.315196 5.386578 4.562458 4.529226 4.176586 7.645386 4.872023 1.795419 0.000000 6.540173 7.186328 8.620476 8.088895 9.013057 4.543912 5.867069 3.418728 6.366152 2.158747 2.178088 1.097801 3.908590 6.662710 6.986570 3.422664 2.753388 7.778662 7.481205 2.753592 8.000555 6.131936 6.568879 0.000000 4.961952 2.393039 4.613390 6.336544 6.208354 2.806417 2.670554 2.193189 2.995092 3.469858 3.442418 3.904179 1.093683 4.208242 2.890748 2.166211 4.741308 4.029463 5.069628 4.723669 4.992789 2.184293 3.723846 5.001978 0.000000 6.898432 4.411350 5.918431 7.944009 7.541555 4.670314 5.020368 3.428059 5.211223 3.939565 2.176097 3.427160 2.170400 6.184541 4.933501 1.096295 5.454458 5.676473 6.804659 2.771501 6.574096 4.614744 6.074391 4.337197 2.473874 0.000000 4.627490 6.681238 8.537647 7.049058 8.689421 2.769172 4.168251 2.886055 5.139524 2.174398 4.513076 3.275302 4.215398 5.304246 6.296482 4.863919 1.105835 7.361584 6.516637 5.774398 7.452068 4.716624 4.302980 3.497117 4.993691 5.938041 0.000000 3.528285 6.342676 7.684907 5.594543 7.391193 2.695539 4.009772 2.841143 4.468181 2.174144 4.542305 3.314150 4.185444 4.246647 5.638709 4.864694 1.105307 6.447931 5.250272 5.820884 6.274590 4.826442 4.259764 3.560925 4.952685 5.938836 1.767686 0.000000 5.310100 7.456316 8.943226 7.252463 8.861761 3.857863 5.313776 3.465937 5.938764 2.169800 4.085624 2.665537 4.638630 5.912752 6.967482 4.870404 1.103167 7.821466 6.880123 5.069873 7.776256 5.902066 5.661129 2.395126 5.615115 5.949536 1.792489 1.795033 0.000000 8.136569 7.450677 8.416666 9.026873 9.154569 6.254529 7.223939 4.870824 7.366786 4.222646 2.182128 2.881422 4.513179 7.813758 7.469763 3.293825 5.316989 7.980908 8.305276 1.106468 8.380211 7.248747 8.173335 2.812970 5.403682 3.544387 6.120545 5.915299 5.123957 0.000000 8.494574 6.773490 7.959847 9.464548 9.231056 6.291014 7.018952 4.879244 7.240675 4.663757 2.179449 3.474759 4.078875 7.977184 7.117523 2.665341 6.020199 7.717813 8.525714 1.103614 8.400318 6.774801 8.026657 3.824406 4.741941 2.416801 6.643424 6.680932 6.081768 1.784162 0.000000 8.629085 7.683963 9.153166 9.957556 10.191599 6.247407 7.260291 4.871647 7.741745 4.224493 2.181779 2.883022 4.512332 8.390860 7.925483 3.292256 5.318965 8.687181 9.117079 1.106486 9.251266 7.118561 8.139523 2.816359 5.398787 3.541314 5.850592 6.167526 5.146540 1.779330 1.784134 0.000000 C15H11F5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.1519159999998 AuxInfo=1/0/N:20,17,16,13,12,7,11,10,9,8,14,15,19,18,21,1,2,4,3,5,6/E:(11,12)(13,14)(16,17)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32FFFFFOCC3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;;s10s11;s8;s1s9;s2s9;s11s13;s10;s3s15;s4s14;s11;s5s18s19;s7;s7;s12;s13;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4385922 0.1835274 0.1592895 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= 57765 LenC2= 9503 LenP2D= 30548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.64D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1151.06149578151 -1150.93605158026 0.125444201248 -1151.22538240858 -0.289330828322 -1151.28411746134 -0.058735052761 -1151.28986634762 -0.005748886273 -1151.29311605411 -0.003249706493 -1151.29382635534 -0.000710301236 -1151.29386712112 -0.000040765774 -1151.29388119208 -0.000014070964 -1151.29405742384 -0.000176231754 -1151.29405737431 0.000000049526 -1151.29405769175 -0.000000317437 -1151.29405779609 -0.000000104337 -1151.29405781160 -0.000000015513 -1151.29405781234 -0.000000000740 -1151.29405781236 -0.000000000023 -1151.29405781237 -0.000000000012 -1151.29405781 17 1.146048901715e+03 -6.062889908032e+03 2.086967767367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604152. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.21D-14 1.01D-09 XBig12= 4.01D+02 9.18D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.21D-14 1.01D-09 XBig12= 1.38D+02 1.97D+00. 96 vectors produced by pass 2 Test12= 1.21D-14 1.01D-09 XBig12= 9.59D-01 8.20D-02. 96 vectors produced by pass 3 Test12= 1.21D-14 1.01D-09 XBig12= 7.37D-04 4.77D-03. 78 vectors produced by pass 4 Test12= 1.21D-14 1.01D-09 XBig12= 3.27D-07 5.13D-05. 19 vectors produced by pass 5 Test12= 1.21D-14 1.01D-09 XBig12= 3.98D-11 5.80D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.01D-09 XBig12= 9.18D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 484 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.332 0.718 181.277 5.201 -0.487 128.144 296.669 -9.305 393.086 0.400 -12.837 246.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2477.200S 2017-10-26T02:55:14.000+02:00 -24.32801 -24.32638 -24.32513 -24.32402 -24.31926 -18.80300 -10.05301 -10.04848 -10.04808 -10.04761 -10.04611 -9.99116 -9.98199 -9.96306 -9.91539 -9.91137 -9.90760 -9.90408 -9.90111 -9.89129 -9.88718 -1.16909 -1.16225 -1.15719 -1.15026 -1.14692 -0.97724 -0.86046 -0.78318 -0.76388 -0.74213 -0.71175 -0.69169 -0.67421 -0.62541 -0.62286 -0.61936 -0.59794 -0.55422 -0.55328 -0.54471 -0.52605 -0.51359 -0.50469 -0.49664 -0.48778 -0.48036 -0.47060 -0.44775 -0.44357 -0.43836 -0.43153 -0.41326 -0.40869 -0.40680 -0.40262 -0.38935 -0.38470 -0.38322 -0.37869 -0.37189 -0.36863 -0.36419 -0.36271 -0.35304 -0.34939 -0.33412 -0.33224 -0.32430 -0.31427 -0.30488 -0.28652 -0.27540 -0.26740 -0.25936 -0.22069 -0.19262 -0.09616 -0.08403 -0.07706 -0.03655 -0.02585 -0.00930 0.02024 0.02925 0.06964 0.07314 0.08922 0.09422 0.09747 0.09975 0.11051 0.11705 0.12883 0.13798 0.14316 0.14527 0.15623 0.16069 0.17066 0.17776 0.17931 0.18339 0.19478 0.20098 0.20946 0.21033 0.22995 0.23416 0.23955 0.24102 0.24565 0.25298 0.26185 0.26655 0.27292 0.27768 0.28500 0.29552 0.29999 0.30980 0.31439 0.32982 0.33216 0.33484 0.34258 0.34486 0.35273 0.35882 0.36883 0.37013 0.37449 0.37755 0.38650 0.38953 0.39351 0.40099 0.40671 0.41856 0.43124 0.44396 0.46279 0.46488 0.47220 0.48435 0.48970 0.50463 0.51007 0.51540 0.51772 0.53527 0.55953 0.56281 0.59167 0.62558 0.63058 0.64862 0.66127 0.71201 0.71878 0.73161 0.76910 0.77280 0.79017 0.80725 0.81363 0.82748 0.83622 0.84720 0.87091 0.87862 0.89404 0.90056 0.90851 0.92777 0.93615 0.96238 0.96974 0.98840 0.99228 1.00029 1.01313 1.02079 1.02556 1.02692 1.05236 1.06636 1.07582 1.08622 1.08988 1.09790 1.10163 1.11460 1.12574 1.14171 1.15979 1.17985 1.19747 1.25174 1.28383 1.30057 1.33910 1.35900 1.37863 1.46522 1.80295 1.82616 1.87261 1.91447 1.94789 1.99037 22.16594 22.29669 22.43869 22.45514 22.52712 22.54668 22.55664 22.57946 22.59153 22.63455 22.64217 22.67183 22.70068 22.72020 22.80195 41.56411 52.90184 52.93051 52.95307 52.96566 52.98442 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F F F F F O C C C C C C C C C C C C C C C H H H H H H H H H H H -0.143775 -0.162369 -0.143400 -0.143392 -0.141325 -0.261462 -0.432112 0.236037 0.222741 0.322513 0.463803 -0.528181 -0.347072 0.182590 0.098248 -0.457323 -0.788221 0.069515 0.053871 -0.812235 0.121734 0.237862 0.259354 0.236566 0.246384 0.233415 0.238726 0.242330 0.213749 0.228899 0.223507 0.229020 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 21 F F F F F O C C C C C C C C C C C C C C C -0.143775 -0.162369 -0.143400 -0.143392 -0.141325 -0.261462 0.065104 0.236037 0.222741 0.322513 0.463803 -0.291615 -0.100688 0.182590 0.098248 -0.223908 -0.093416 0.069515 0.053871 -0.130808 0.121734 0.00000 -5.15788370e-01 -5.14082123e-02 5.10498129e-01 1.87331577e+02 7.18044866e-01 1.81276626e+02 5.20104367e+00 -4.86679431e-01 1.28144251e+02 -10.3149 -0.0005 -0.0004 0.0005 0.6223 6.2041 16.0712 22.5878 41.2321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8867 22.5133 41.2236 44.6897 78.6229 115.1960 118.8091 122.8177 138.8493 156.5347 193.6378 199.7721 222.4396 254.7425 258.7731 268.3897 285.3401 296.4062 308.8498 333.7421 348.1159 372.1023 396.6719 426.1324 437.9508 450.7941 453.1856 498.5658 534.5351 560.2937 569.0137 571.9162 631.4243 650.1058 689.8016 707.7735 721.8501 730.0182 748.1853 804.7498 885.1835 887.0517 911.2072 922.9207 932.8469 967.0650 980.1321 1019.3003 1025.9225 1044.9413 1050.5737 1066.6096 1075.6420 1120.5488 1170.8015 1195.4322 1229.1439 1245.5303 1258.5760 1293.1921 1348.5613 1374.1952 1376.1918 1380.1006 1397.8187 1402.3013 1410.4184 1452.5017 1457.4930 1462.4184 1469.7873 1470.8215 1475.0254 1479.5591 1495.3822 1597.6203 1605.8669 1620.3350 1624.6709 2974.4934 2983.1458 3025.4134 3051.4396 3061.0454 3082.4434 3092.1329 3093.1781 3114.2834 3129.6668 3166.1075 6.4523 5.5884 2.6053 1.3593 6.3717 3.6334 1.2068 11.1243 6.7346 11.8556 9.8488 2.8255 6.6097 16.0199 16.5767 2.6989 10.5243 3.2545 13.5685 4.7750 4.5163 12.4716 5.6190 14.4856 2.9519 5.0440 7.0358 4.7192 12.3290 3.1822 5.9562 6.4033 11.9580 6.1666 5.1101 8.0032 3.6299 4.9424 10.1918 1.3623 1.5383 3.6655 8.5229 2.8705 1.4548 8.4328 1.4693 1.5903 2.1537 1.5077 1.5574 9.6640 9.7996 2.8812 1.4994 1.7819 5.8725 1.6649 1.9134 1.5876 1.6969 4.6011 6.0521 4.1626 1.2598 1.3112 2.7171 8.1647 1.0551 4.2863 1.4063 1.0463 1.2781 1.1628 1.9491 6.8616 10.7685 6.2068 11.8881 1.0372 1.0366 1.0601 1.0977 1.0968 1.0985 1.1003 1.1040 1.0913 1.0895 1.0937 0.0010 0.0017 0.0026 0.0016 0.0232 0.0284 0.0100 0.0989 0.0765 0.1712 0.2176 0.0664 0.1927 0.6125 0.6540 0.1145 0.5049 0.1685 0.7626 0.3134 0.3225 1.0174 0.5209 1.5498 0.3336 0.6039 0.8514 0.6911 2.0755 0.5886 1.1362 1.2340 2.8090 1.5356 1.4326 2.3621 1.1144 1.5519 3.3614 0.5198 0.7102 1.6993 4.1694 1.4406 0.7459 4.6466 0.8316 0.9735 1.3355 0.9700 1.0128 6.4776 6.6802 2.1315 1.2110 1.5003 5.2273 1.5218 1.7857 1.5642 1.8182 5.1193 6.7533 4.6712 1.4503 1.5192 3.1845 10.1490 1.3205 5.4010 1.7900 1.3336 1.6383 1.4997 2.5680 10.3187 16.3615 9.6012 18.4881 5.4068 5.4349 5.7172 6.0223 6.0548 6.1497 6.1986 6.2237 6.2362 6.2875 6.4594 0.1512 0.0327 0.1401 0.2906 0.5867 0.1010 0.6242 0.0503 0.8409 0.2706 4.1610 4.7884 0.3859 0.3146 0.1767 0.9754 2.7482 2.3971 5.4440 1.0447 2.2680 0.0378 0.7256 0.1454 7.9049 3.9182 2.9162 1.8251 6.9142 2.7855 16.0595 2.8237 0.1819 10.4655 3.5259 1.6751 0.0409 4.1109 6.1802 57.9458 19.2919 75.9658 62.4709 6.2220 0.8861 70.9992 1.8685 2.1866 49.1101 0.0976 18.3247 15.2245 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