Gaussian 09 GINC-KIMIK2019 CBGUSER 000087595 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 80.0416 -1 1 AuxInfo=1/0/N:6,4,3,5,1,2/E:(5,6)/CRV:1.3,3.3,4.3,5.1,6.1/rA:11O1O1C3CC3C3HHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28974.inp" -scrdir="/scratch/" chk=000087595.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087595 1 2 3 4 5 6 7 8 9 10 11 16 16 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 4 4 4 6 6 5 5 4 5 6 7 8 9 10 11 1.2658 1.2645 1.4983 1.5435 1.3395 1.0946 1.0951 1.0949 1.0854 1.0847 estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 7 7 8 1 1 2 3 3 10 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 5 6 6 7 8 9 8 9 9 2 3 3 10 11 11 118.3472 122.6229 119.0299 110.5055 112.0218 110.2372 107.7356 108.547 107.6701 128.8516 114.9647 116.1803 120.8858 122.4833 116.6285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 8 9 7 8 9 1 2 1 2 10 11 10 11 -63.7771 176.084 56.211 116.1772 -3.9617 -123.8347 -150.0443 29.3351 29.9997 -150.6209 0.0529 -179.3635 -179.9931 0.5905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 100 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 11 11 11 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= 1081 NPrTT= 5601 LenC2= 1065 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 2.55D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00754 0.01395 0.02925 0.03030 0.06577 0.07225 0.10485 0.14155 0.15320 0.15995 0.16019 0.16121 0.24218 0.24611 0.25035 0.26342 0.29132 0.32473 0.34132 0.34152 0.34785 0.35384 0.35480 0.58121 0.68598 0.77438 RFO step: Lambda=-4.21247763D-07. 1 2 0.00061153 0.00000036 0.00000038 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.45686 2.47072 2.87002 2.94558 2.57401 2.08937 2.09503 2.08975 2.08016 2.07245 2.03304 2.14411 2.10603 1.91698 1.95708 1.91661 1.91649 1.83852 1.91447 2.23905 2.04338 2.00076 2.14226 2.06395 2.07698 -1.00649 3.14071 1.00756 2.13466 -0.00133 -2.13448 -3.14084 0.00135 0.00119 -3.13980 0.00063 3.14151 -3.14143 -0.00055 0.00001 -0.00029 -0.00009 0.00020 0.00005 0.00005 0.00010 -0.00004 0.00000 0.00003 0.00001 0.00007 -0.00007 0.00002 0.00006 0.00001 -0.00012 0.00002 0.00001 0.00008 -0.00007 -0.00001 -0.00003 -0.00005 0.00008 -0.00004 0.00005 0.00000 -0.00004 0.00006 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00016 -0.00009 0.00015 0.00025 0.00014 -0.00007 -0.00001 0.00004 -0.00003 -0.00016 0.00017 -0.00001 0.00018 0.00004 -0.00002 -0.00057 0.00018 0.00021 0.00013 0.00016 -0.00030 -0.00001 -0.00024 0.00025 0.00021 0.00078 0.00051 0.00022 0.00079 0.00052 -0.00202 -0.00221 -0.00203 -0.00222 0.00051 0.00006 0.00053 0.00007 -0.00004 -0.00037 -0.00027 0.00072 -0.00007 0.00005 0.00036 -0.00014 -0.00004 0.00009 0.00015 0.00019 -0.00035 -0.00011 0.00031 0.00032 -0.00097 0.00024 0.00021 0.00026 -0.00047 0.00021 -0.00023 -0.00017 0.00041 -0.00044 0.00067 -0.00003 0.00007 0.00118 0.00049 0.00204 0.00163 0.00154 0.00113 -0.00104 0.00006 -0.00051 0.00060 -0.00002 -0.00053 -0.00037 0.00086 0.00018 0.00019 0.00029 -0.00015 -0.00001 0.00006 -0.00001 0.00036 -0.00035 0.00007 0.00034 0.00030 -0.00154 0.00042 0.00041 0.00039 -0.00030 -0.00009 -0.00024 -0.00042 0.00066 -0.00024 0.00145 0.00048 0.00029 0.00198 0.00100 0.00002 -0.00058 -0.00050 -0.00110 -0.00053 0.00012 0.00002 0.00067 2.45684 2.47019 2.86966 2.94645 2.57419 2.08956 2.09532 2.08960 2.08015 2.07252 2.03303 2.14448 2.10568 1.91705 1.95742 1.91690 1.91495 1.83894 1.91488 2.23944 2.04307 2.00067 2.14201 2.06353 2.07764 -1.00673 -3.14103 1.00804 2.13495 0.00064 -2.13348 -3.14082 0.00077 0.00070 -3.14090 0.00010 -3.14156 -3.14141 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000073 0.001979 0.000612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.169234e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 4 4 4 6 6 5 5 4 5 6 7 8 9 10 11 1.3001 1.3074 1.5188 1.5587 1.3621 1.1056 1.1086 1.1058 1.1008 1.0967 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 4 5 3 3 3 7 7 8 1 1 2 3 3 10 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 5 6 6 7 8 9 8 9 9 2 3 3 10 11 11 116.4847 122.8486 120.6666 109.8348 112.1323 109.8134 109.8069 105.3396 109.6912 128.2878 117.0768 114.6353 122.7423 118.2555 119.0022 -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 = -0.0001|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 5 5 5 6 6 6 4 4 6 6 4 4 5 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 7 8 9 7 8 9 1 2 1 2 10 11 10 -57.6675 -180.0508 57.7289 122.3069 -0.0764 -122.2967 -179.9566 0.0775 0.0684 -179.8976 0.0361 -180.005 -179.9905 -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 1 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:6,4,3,5,1,2/E:(5,6)/CRV:1.3,3.3,4.3,5.1,6.1/rA:11O1O1C3CC3C3HHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; 0.000000 2.282407 0.000000 2.373577 2.388269 0.000000 3.668433 2.886147 1.498349 0.000000 1.265774 1.264536 1.543529 2.612235 0.000000 2.793089 3.542059 1.339473 2.490625 2.486616 0.000000 4.130002 2.765968 2.142927 1.094568 2.915838 3.181905 0.000000 4.481597 3.954659 2.162164 1.095148 3.550696 2.634565 1.768544 0.000000 3.830508 3.009863 2.139828 1.094918 2.856658 3.220971 1.777455 1.768087 0.000000 3.861373 4.454890 2.113042 2.724534 3.493278 1.085413 3.442878 2.407333 3.512504 0.000000 2.550453 3.870947 2.128727 3.491556 2.706202 1.084732 4.113756 3.718363 4.147095 1.846667 0.000000 5.3487440 3.4729061 2.2472611 -9.71893 -0.74049 -0.65545 -0.55554 -0.46238 -0.35363 -0.26685 -0.22606 -0.22050 -0.20028 -0.16546 -0.14834 -0.14423 -0.12432 -0.05712 0.00139 0.01673 0.02849 0.13498 0.23766 0.25959 0.27287 0.28456 0.30843 0.32771 0.35024 0.37009 0.39418 0.40273 0.43257 0.47286 0.47401 0.48363 0.53363 0.54029 0.56088 0.60118 0.62715 0.65049 0.72629 0.75070 0.79211 0.80270 0.85259 0.91725 0.97355 1.01621 1.01883 1.05400 1.06600 1.09458 1.10893 1.22396 1.24541 1.32986 1.38331 1.40727 1.77446 1.90790 22.51727 22.72382 22.78249 22.87880 41.74456 41.80953 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.50013 -18.49547 -9.77624 -9.73757 -9.73501 -9.71893 -0.74049 -0.65545 -0.55554 -0.46238 -0.35363 -0.26685 -0.22606 -0.22050 -0.20028 -0.16546 -0.14834 -0.14423 -0.12432 -0.05712 0.00139 0.01673 0.02849 0.13498 0.23766 0.25959 0.27287 0.28456 0.30843 0.32771 0.35024 0.37009 0.39418 0.40273 0.43257 0.47286 0.47401 0.48363 0.53363 0.54029 0.56088 0.60118 0.62715 0.65049 0.72629 0.75070 0.79211 0.80270 0.85259 0.91725 0.97355 1.01621 1.01883 1.05400 1.06600 1.09458 1.10893 1.22396 1.24541 1.32986 1.38331 1.40727 1.77446 1.90790 22.51727 22.72382 22.78249 22.87880 41.74456 41.80953 -0.00032 0.58057 -0.00004 0.00000 0.00000 0.00000 -0.07748 -0.09439 0.01687 -0.01205 -0.02455 0.01892 0.00334 0.00934 -0.03960 -0.02610 0.01224 0.02287 0.04021 0.00074 -0.00045 0.00213 -0.00236 0.00098 0.00307 -0.00115 -0.00750 -0.00578 -0.00792 -0.00026 0.02794 -0.00517 0.01053 0.02552 0.02205 -0.00346 0.02501 0.02869 0.00808 0.03007 0.00389 -0.00211 -0.01480 -0.01708 -0.01121 0.00702 -0.01500 0.01591 0.00845 0.00059 -0.00691 -0.00390 -0.00255 -0.00111 -0.00160 -0.01129 0.00230 -0.00100 0.00150 0.00010 -0.00030 0.00253 0.10872 -0.10823 -0.00388 -0.00430 0.00105 -0.00019 -1.21582 -1.23161 -0.00023 0.45929 -0.00001 0.00001 0.00002 0.00001 -0.10285 -0.12562 0.02252 -0.01613 -0.03294 0.02544 0.00456 0.01253 -0.05296 -0.03481 0.01622 0.03054 0.05375 0.00112 -0.00056 0.00287 -0.00317 0.00141 0.00424 -0.00172 -0.01021 -0.00768 -0.01047 -0.00044 0.03658 -0.00687 0.01329 0.03380 0.02927 -0.00474 0.03235 0.03784 0.01011 0.03939 0.00696 -0.00321 -0.01842 -0.02276 -0.01754 0.01078 -0.01962 0.02339 0.00981 0.00015 -0.01081 -0.00608 -0.00344 -0.00226 -0.00195 -0.01828 0.00353 -0.00152 0.00233 -0.00035 -0.00002 0.00432 0.18212 -0.18094 0.00103 0.00141 -0.00035 0.00000 1.32340 1.34333 -0.00013 0.00862 0.00005 -0.00006 -0.00014 -0.00006 0.29635 0.36606 -0.06621 0.04804 0.09908 -0.07774 -0.01509 -0.03734 0.15519 0.10024 -0.04383 -0.08896 -0.15874 -0.00535 0.00082 -0.00535 0.00770 -0.00576 -0.01518 0.00760 0.03244 0.02036 0.02389 0.00357 -0.07920 0.01948 -0.01727 -0.08435 -0.07578 0.01302 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0.35875 0.18232 -1.56944 -0.01637 -0.04536 -0.96870 -0.42531 1.71712 1.80123 0.38953 0.82698 1.03226 0.24041 -0.03833 0.67314 -0.68112 -0.08104 -0.96539 -0.61952 0.14431 0.14028 0.03263 3.53162 1.75941 0.24578 0.13986 -0.08826 -0.06565 0.08878 0.04209 0.03851 -0.01188 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13243 0.85937 0.95808 0.83839 1.24121 1.10106 1.06691 0.43561 0.33652 0.43250 1.13243 0.85937 0.95766 0.84048 1.26226 1.07852 1.06840 0.45787 0.31265 0.43633 1.17456 0.81400 0.77303 0.36617 0.92252 0.89602 0.71771 -0.07732 -0.09599 0.16010 1.17421 0.81429 0.72981 0.69349 0.89745 0.91574 0.92169 0.20743 0.20293 0.26157 1.17454 0.81410 0.79668 0.18399 0.87305 0.85556 0.76266 0.20949 0.12623 0.20998 1.17439 0.81424 0.74707 0.57480 0.91232 0.93305 0.79666 0.27415 0.19318 0.33710 0.51119 0.25471 0.51820 0.30521 0.51420 0.26854 0.52400 0.30611 0.51472 0.24241 -5.7401 -0.2932 0.0897 5.7482 -50.1925 -45.7724 -38.8263 1.0238 -0.4060 -2.7698 -5.2621 -0.8420 6.1041 1.0238 -0.4060 -2.7698 -2.0737 4.6407 1.3551 -4.4126 0.1169 -0.6604 6.1049 -1.8773 -1.5575 -3.8434 -446.3346 -289.4669 -62.1913 -8.8782 0.6138 -1.0423 1.1559 -0.7143 5.0954 -137.9201 -85.0738 -58.0577 -1.5969 2.1873 1.4084 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:6,4,3,5,1,2/E:(5,6)/CRV:1.3,3.3,4.3,5.1,6.1/rA:11O1O1C3CC3C3HHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; 0.000000 2.346527 0.000000 2.442303 2.416215 0.000000 3.785737 2.786283 1.518752 0.000000 1.300113 1.307449 1.558735 2.616817 0.000000 2.845296 3.660780 1.362110 2.531041 2.539844 0.000000 4.077412 2.709968 2.160695 1.105647 2.859926 3.254949 0.000000 4.624865 3.887450 2.191892 1.108642 3.576549 2.677840 1.811698 0.000000 4.077075 2.711608 2.160571 1.105846 2.860128 3.254800 1.758478 1.810573 0.000000 3.945677 4.578001 2.165397 2.803219 3.565639 1.100771 3.580593 2.486745 3.580216 0.000000 2.470476 3.983599 2.114816 3.513373 2.702417 1.096696 4.153920 3.768557 4.153682 1.893424 0.000000 5.1348750 3.5277293 2.1184266 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1081 NPrTT= 5601 LenC2= 1064 LenP2D= 4226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 2.57D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -305.269370070211 -305.331459819830 -0.062089749619 -305.434869012727 -0.103409192897 -303.818637843317 1.616231169410 -305.442939817545 -1.624301974229 -305.511712228083 -0.068772410537 -305.519789203044 -0.008076974961 -305.521825018402 -0.002035815359 -305.522261200180 -0.000436181777 -305.522314499092 -0.000053298912 -305.522315131803 -0.000000632711 -305.522299317433 0.000015814371 -305.522299343091 -0.000000025658 -305.522299340785 0.000000002306 -305.522299348132 -0.000000007347 -305.522299348435 -0.000000000303 -305.522299348461 -0.000000000026 -305.522299348465 -0.000000000004 -305.522299348466 -0.000000000001 -305.522299348 19 3.045202535543e+02 -1.159287263419e+03 3.326355948345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25831362e+00 -1.15351149e-01 3.52756108e-02 1 2 3 4 5 6 7 8 9 10 11 8 8 6 6 6 6 1 1 1 1 1 0.025781105 0.037003321 0.009473909 0.015981781 -0.046492275 -0.012409219 0.011094148 -0.007402303 0.002366445 -0.004104709 -0.001523676 -0.000975264 -0.028722161 0.007372687 0.003951598 -0.014139058 0.014618724 -0.005331391 0.004844736 -0.006597377 -0.002380556 -0.009493137 0.003088401 0.000212330 0.003920727 -0.005727378 0.004968446 -0.012334737 0.001993037 -0.001245592 0.007171305 0.003666840 0.001369295 0.046492275 0.014253997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -305.530120520901 -305.530241312976 -0.000120792075 -305.530240799838 0.000000513138 -305.530242107353 -0.000001307515 -305.530222469900 0.000019637453 -305.530222293656 0.000000176243 -305.530222511886 -0.000000218229 -305.530222520617 -0.000000008732 -305.530222529241 -0.000000008624 -305.530222530198 -0.000000000957 -305.530222530208 -0.000000000010 -305.530222530211 -0.000000000002 -305.530222530 12 3.040966769471e+02 -1.152125281830e+03 3.293035398675e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 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 O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.506017 -18.504086 -9.784864 -9.745072 -9.739998 -9.728233 -0.722479 -0.643131 -0.549584 -0.459048 -0.353258 -0.263773 -0.223818 -0.214406 -0.206427 -0.165639 -0.145006 -0.138162 -0.123473 -0.055970 0.000980 0.011490 0.024528 0.120342 0.242478 0.250048 0.264350 0.281846 0.306794 0.320098 0.345710 0.364048 0.397207 0.397694 0.436728 0.457920 0.461664 0.476242 0.523966 0.530388 0.544027 0.606005 0.614713 0.636463 0.685284 0.731274 0.772851 0.785756 0.865801 0.886551 1.004764 1.006050 1.019289 1.031757 1.068310 1.106127 1.116255 1.206228 1.246589 1.337177 1.367158 1.407935 1.788733 1.911881 22.508314 22.711869 22.774180 22.858430 41.742431 41.803314 29.119418 29.119451 15.959769 15.957662 15.956837 15.956439 2.483036 2.804807 1.531851 1.453025 1.509924 1.242578 1.207161 0.929909 1.711306 1.398748 1.752466 1.446704 2.267706 1.244532 2.336067 2.231444 2.427500 1.507221 2.157252 1.047819 1.096692 0.866642 1.373642 0.885957 1.424544 0.989086 1.413257 1.494954 1.064305 1.536411 2.333598 1.355369 2.041261 1.444851 2.054335 1.466268 2.580216 2.021405 3.279105 2.445317 2.627827 2.596728 2.409181 2.803014 2.714626 2.722207 2.728105 3.067577 2.932284 2.975982 2.885351 2.522171 2.672799 2.695581 2.688927 2.609533 5.027681 5.303939 57.411090 57.386938 57.395674 57.394017 105.851197 105.841091 3.040966769471D+02 PT197.200S 2017-06-15T13:17:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C H H H H H -0.402076 -0.405964 0.349190 -0.818617 -0.006280 -0.756961 0.234097 0.176592 0.217263 0.169891 0.242866 -1.00000 -9.72823 -0.72248 -0.64313 -0.54958 -0.45905 -0.35326 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0.85485 1.21732 1.09502 1.06903 0.43198 0.35135 0.44976 1.13250 0.85931 0.96002 0.86127 1.27353 1.04731 1.05693 0.46835 0.31184 0.45476 1.17463 0.81402 0.77161 0.39521 0.90646 0.89352 0.70748 -0.07705 -0.09734 0.18112 1.17426 0.81431 0.72797 0.70225 0.88855 0.90364 0.91827 0.20879 0.19539 0.26448 1.17465 0.81412 0.79621 0.21503 0.85827 0.84166 0.73983 0.20599 0.11277 0.22252 1.17443 0.81427 0.74579 0.59695 0.90864 0.93358 0.77505 0.27031 0.19046 0.32999 0.50732 0.26542 0.51310 0.32161 0.50729 0.26568 0.51648 0.30954 0.50657 0.25121 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C H H H H H -0.421901 -0.425815 0.330344 -0.797914 0.018942 -0.739454 0.227263 0.165298 0.227038 0.173978 0.242221 -1.00000 -2.27761511e+00 -4.64957475e-02 2.31127678e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7891 -0.1182 0.0587 5.7906 -50.7653 -46.4485 -38.6913 0.7342 -0.0266 1.3148 -5.4636 -1.1468 6.6104 0.7342 -0.0266 1.3148 -2.6434 5.3151 0.4160 -4.8656 -0.0883 -0.0357 6.9679 -2.1175 -1.8663 1.9969 -457.7223 -311.4731 -53.4664 -11.2237 3.9656 0.5098 22.7272 1.1427 21.4524 -145.2205 -85.1508 -59.8606 10.4533 1.5040 1.9494 0 -305.5302225 5.34E-9 1.367E-4 -4.062077,-0.8526076,4.9146846,0.5458769,-0.0197412,0.9775446 C01 [X(C4H5O2)] -2.4003447 -0.1002053 0.0420659 @ -0.000046789 0.000047973 0.000016014 -0.000124070 0.000263123 -0.000022385 -0.000276560 -0.000125761 -0.000010214 0.000260681 0.000128589 0.000216290 0.000369016 -0.000314798 -0.000017444 -0.000045807 0.000144004 0.000022229 -0.000077196 -0.000024599 -0.000069541 -0.000107968 -0.000059853 -0.000090888 -0.000006205 0.000019622 -0.000027591 -0.000009567 -0.000060900 -0.000006256 0.000064466 -0.000017400 -0.000010214 80.0416 AuxInfo=1/0/N:6,4,3,5,1,2/E:(5,6)/CRV:1.3,3.3,4.3,5.1,6.1/rA:11O1O1C3CC3C3HHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000087595 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 80.0416 -1 1 AuxInfo=1/0/N:6,4,3,5,1,2/E:(5,6)/CRV:1.3,3.3,4.3,5.1,6.1/rA:11O1O1C3CC3C3HHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28082.inp" -scrdir="/scratch/" chk=000087595-Freq.chk nprocshared=8 mem=31GB #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 000087595 1 2 3 4 5 6 7 8 9 10 11 16 16 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.000370 0.000142 0.002587 0.000861 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.795126e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 213.1948380389 70 164 70 23 23 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:6,4,3,5,1,2/E:(5,6)/CRV:1.3,3.3,4.3,5.1,6.1/rA:11O1O1C3CC3C3HHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; 0.000000 2.346528 0.000000 2.442303 2.416215 0.000000 3.785737 2.786282 1.518751 0.000000 1.300113 1.307449 1.558736 2.616817 0.000000 2.845296 3.660780 1.362110 2.531042 2.539845 0.000000 4.077411 2.709967 2.160694 1.105648 2.859926 3.254949 0.000000 4.624864 3.887449 2.191892 1.108642 3.576549 2.677840 1.811698 0.000000 4.077076 2.711608 2.160571 1.105845 2.860129 3.254800 1.758478 1.810573 0.000000 3.945677 4.578001 2.165397 2.803219 3.565639 1.100771 3.580592 2.486744 3.580216 0.000000 2.470475 3.983599 2.114816 3.513373 2.702417 1.096696 4.153919 3.768556 4.153683 1.893424 0.000000 C4H5O2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:6,4,3,5,1,2/E:(5,6)/CRV:1.3,3.3,4.3,5.1,6.1/rA:11O1O1C3CC3C3HHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; 5.1348739 3.5277299 2.1184266 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= 1081 NPrTT= 5601 LenC2= 1064 LenP2D= 4226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 2.57D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -305.283347687738 -305.296874394314 -0.013526706576 -305.353440722321 -0.056566328008 -304.003917638212 1.349523084109 -305.480054513656 -1.476136875443 -305.451917351090 0.028137162566 -305.505156606055 -0.053239254965 -305.527844208405 -0.022687602350 -305.529864715383 -0.002020506977 -305.530215760727 -0.000351045344 -305.530226754333 -0.000010993606 -305.530227600195 -0.000000845862 -305.530240677963 -0.000013077768 -305.530240706776 -0.000000028813 -305.530240709198 -0.000000002423 -305.530240719532 -0.000000010334 -305.530240723826 -0.000000004294 -305.530240724254 -0.000000000427 -305.530240724263 -0.000000000009 -305.530240724270 -0.000000000007 -305.530240724 20 3.040966147286e+02 -1.152125235156e+03 3.293035416646e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013519. IVT= 34368 IEndB= 34368 NGot= 4160749568 MDV= 4157626346 LenX= 4157626346 LenY= 4157621005 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= 2485 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 4160749384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3984238. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.00D-15 2.78D-09 XBig12= 1.66D+02 6.85D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.00D-15 2.78D-09 XBig12= 1.08D+02 3.85D+00. 33 vectors produced by pass 2 Test12= 3.00D-15 2.78D-09 XBig12= 1.76D-01 7.76D-02. 33 vectors produced by pass 3 Test12= 3.00D-15 2.78D-09 XBig12= 1.56D-04 2.47D-03. 22 vectors produced by pass 4 Test12= 3.00D-15 2.78D-09 XBig12= 2.40D-08 2.46D-05. 3 vectors produced by pass 5 Test12= 3.00D-15 2.78D-09 XBig12= 2.13D-12 2.16D-07. 1 vectors produced by pass 6 Test12= 3.00D-15 2.78D-09 XBig12= 2.88D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 158 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.796 -4.425 69.033 0.005 -0.008 28.390 90.315 -12.690 158.882 0.016 0.001 41.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT89.500S 2017-06-15T13:17:38.000+02:00 -18.50602 -18.50408 -9.78487 -9.74507 -9.74000 -9.72823 -0.72248 -0.64313 -0.54958 -0.45905 -0.35326 -0.26377 -0.22382 -0.21440 -0.20643 -0.16564 -0.14500 -0.13816 -0.12347 -0.05597 0.00098 0.01149 0.02453 0.12034 0.24248 0.25005 0.26435 0.28185 0.30679 0.32008 0.34572 0.36405 0.39720 0.39769 0.43674 0.45792 0.46166 0.47624 0.52396 0.53040 0.54404 0.60600 0.61470 0.63649 0.68529 0.73127 0.77284 0.78576 0.86579 0.88655 1.00478 1.00605 1.01929 1.03176 1.06830 1.10612 1.11625 1.20623 1.24658 1.33718 1.36716 1.40793 1.78873 1.91188 22.50831 22.71186 22.77417 22.85842 41.74243 41.80332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C H H H H H -0.421890 -0.425822 0.330160 -0.797886 0.019012 -0.739302 0.227254 0.165295 0.227042 0.173951 0.242186 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O C C C C -0.421890 -0.425822 0.330160 -0.178295 0.019012 -0.323164 -1.00000 -2.40097943e+00 9.31247326e-02 6.83345695e-04 5.67963240e+01 -4.42450840e+00 6.90333588e+01 4.65485338e-03 -8.14626868e-03 2.83900635e+01 -4.9829 -0.0004 0.0007 0.0009 14.1421 19.0176 55.5639 129.2835 264.9888 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.5080 129.2517 264.9863 357.1955 363.6423 498.2850 552.7319 647.6476 764.6567 789.5347 919.0214 921.2573 984.0891 1039.1205 1188.1050 1263.5655 1357.8605 1383.5783 1433.0149 1458.4396 1526.4158 1643.8759 2955.9530 3044.6428 3054.8431 3058.3482 3170.6726 3.7183 1.1266 3.9488 2.6538 3.4636 5.6001 4.1771 1.4744 8.5745 2.1140 1.9321 1.3556 1.4028 1.4967 4.8174 4.5396 1.1751 1.2592 1.0506 1.0617 11.8886 5.5260 1.0362 1.0627 1.0970 1.0961 1.1104 0.0068 0.0111 0.1634 0.1995 0.2698 0.8192 0.7519 0.3644 2.9539 0.7764 0.9615 0.6778 0.8004 0.9522 4.0066 4.2703 1.2766 1.4202 1.2711 1.3305 16.3203 8.7983 5.3342 5.8039 6.0316 6.0405 6.5768 0.4598 0.5238 1.8459 6.0740 0.0318 2.7863 5.4457 5.9957 38.8834 14.2702 7.1485 84.1903 5.7280 6.8338 116.9915 55.8696 20.2931 21.9617 6.9428 19.3924 297.7003 8.5562 68.4549 44.2526 65.2314 34.2000 19.2662 8 8 6 6 6 6 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.00 0.00 -0.20 0.20 -0.27 0.46 0.00 0.00 -0.08 -0.19 0.27 0.46 0.00 0.00 -0.25 0.00 0.00 -0.30 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.07 -0.42 0.26 -0.27 0.00 0.00 0.58 0.42 -0.26 -0.27 0.00 0.00 -0.09 0.00 0.00 -0.12 -0.18 0.09 0.00 0.25 0.01 0.00 -0.01 -0.12 0.00 -0.25 0.05 0.00 0.01 -0.06 0.00 0.21 -0.04 0.00 -0.42 0.00 -0.01 -0.19 0.29 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