Gaussian 09 GINC-KIMIK2030 CBGUSER 000090574 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.10359999999997 0 1 AuxInfo=1/0/N:10,9,12,11,7,8,5,6,2,3,4,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.1,8.1,10.1,11.1/rA:16SOO1O1OO1OO1C3C3C3C3HHHH/rB:s1;s1;s1;;;;;s1;s9;s5s6s9;s7s8s10;s10;s2;s5;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29751.inp" -scrdir="/scratch/" chk=000090574.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 000090574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 5 6 7 7 8 9 9 10 10 2 3 4 9 14 11 15 11 12 16 12 10 11 12 13 1.6311 1.4517 1.4515 1.7226 0.9861 1.3522 0.981 1.2218 1.3556 0.9811 1.2178 1.3432 1.4855 1.4843 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 11 12 1 1 10 9 9 12 5 5 6 7 7 8 1 1 1 1 1 1 2 5 7 9 9 9 10 10 10 11 11 11 12 12 12 3 4 9 4 9 9 14 15 16 10 11 11 12 13 13 6 9 9 8 10 10 107.913 107.9859 99.2535 120.6963 109.4483 109.3839 115.7455 112.0116 111.9462 120.5969 122.1514 117.2512 127.0673 118.4738 114.4589 123.4066 111.1948 125.3967 124.1872 108.2315 127.5801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 2 3 3 4 4 15 15 16 16 1 1 11 11 1 1 10 10 9 9 13 13 1 1 1 1 1 1 1 1 1 5 5 7 7 9 9 9 9 9 9 9 9 10 10 10 10 2 2 2 9 9 9 9 9 9 11 11 12 12 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 10 11 10 11 10 11 6 9 8 10 12 13 12 13 5 6 5 6 7 8 7 8 -175.9646 -43.9749 70.0065 -67.1748 113.0849 179.9943 0.254 45.716 -134.0243 -0.2562 -179.7706 -0.1745 -179.7994 -179.7601 0.2093 -0.0074 179.962 89.2499 -90.2528 -90.4987 89.9986 179.2211 -0.3873 -0.7493 179.6422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 16 16 16 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= 3570 NPrTT= 18408 LenC2= 3276 LenP2D= 11229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.23D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00403 0.01084 0.01756 0.02225 0.02284 0.02369 0.02436 0.03634 0.05474 0.06334 0.08662 0.09901 0.12143 0.13325 0.15438 0.16071 0.16320 0.16393 0.20951 0.21895 0.23939 0.24708 0.25102 0.26326 0.26892 0.28012 0.30615 0.34336 0.35323 0.36653 0.40046 0.46307 0.50115 0.51132 0.51586 0.53004 0.55560 0.63565 0.93397 0.94536 0.96277 RFO step: Lambda=-2.43427140D-06. 1 2 3 0.00280033 0.00000443 0.00000000 0.00000406 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.45253 3.04651 3.03891 3.67031 1.91598 2.59107 1.88309 2.38250 2.63484 1.88184 2.35913 2.54837 2.80862 2.82804 2.07860 1.93657 1.85546 1.71451 2.13604 1.89369 1.88038 1.83040 1.93456 1.92374 2.01844 1.94347 2.32018 2.17243 2.07679 2.03270 2.16806 1.97636 2.13739 2.16362 1.90086 2.21815 1.04662 -2.87672 -0.93434 -1.97959 1.11844 2.28884 -0.89631 -0.05739 3.04064 -0.09627 3.10063 0.02980 3.13762 3.03548 -0.04981 -0.05069 -3.13598 2.39012 -0.69727 -0.80512 2.39068 2.77518 -0.40152 -0.42142 2.68505 0.00003 -0.00050 -0.00041 0.00042 -0.00048 0.00019 0.00008 -0.00054 0.00026 0.00000 0.00003 -0.00019 0.00012 -0.00010 -0.00008 -0.00007 -0.00009 0.00031 0.00009 -0.00013 -0.00006 0.00023 -0.00002 -0.00009 0.00005 -0.00011 0.00006 0.00002 0.00003 -0.00004 -0.00002 -0.00015 0.00017 -0.00012 -0.00004 0.00016 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00004 0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00037 -0.00036 -0.00042 0.00188 -0.00077 0.00027 -0.00012 -0.00014 0.00003 -0.00002 0.00013 -0.00002 0.00011 -0.00026 0.00005 -0.00131 -0.00037 0.00076 0.00102 0.00109 -0.00126 0.00070 -0.00047 -0.00011 -0.00060 -0.00056 0.00113 0.00022 -0.00019 0.00000 -0.00008 -0.00007 0.00016 -0.00011 -0.00002 0.00014 -0.00202 -0.00200 -0.00318 0.00254 0.00196 0.00330 0.00272 0.00210 0.00152 0.00037 0.00012 -0.00002 0.00030 -0.00012 -0.00058 0.00069 0.00023 -0.00027 -0.00051 -0.00106 -0.00130 0.00205 0.00238 0.00250 0.00282 -0.00027 -0.00051 -0.00035 0.00112 -0.00044 0.00022 0.00021 -0.00039 0.00040 0.00003 0.00003 -0.00029 0.00011 -0.00020 -0.00014 0.00027 0.00011 0.00024 -0.00018 -0.00075 0.00042 0.00121 0.00033 -0.00034 0.00034 -0.00043 0.00006 -0.00027 0.00026 0.00004 0.00019 -0.00032 0.00013 -0.00034 0.00003 0.00031 0.00367 0.00373 0.00430 -0.00052 -0.00115 -0.00068 -0.00132 -0.00020 -0.00083 0.00061 0.00059 0.00010 0.00025 0.00138 0.00062 0.00220 0.00144 -0.00146 -0.00148 -0.00223 -0.00225 0.00021 0.00034 0.00096 0.00110 -0.00064 -0.00087 -0.00078 0.00300 -0.00121 0.00050 0.00009 -0.00054 0.00043 0.00001 0.00016 -0.00031 0.00022 -0.00045 -0.00010 -0.00104 -0.00026 0.00100 0.00085 0.00034 -0.00084 0.00191 -0.00014 -0.00045 -0.00026 -0.00099 0.00119 -0.00005 0.00007 0.00004 0.00011 -0.00039 0.00029 -0.00045 0.00001 0.00045 0.00165 0.00173 0.00112 0.00202 0.00081 0.00262 0.00140 0.00190 0.00069 0.00098 0.00072 0.00008 0.00055 0.00127 0.00004 0.00290 0.00167 -0.00173 -0.00199 -0.00330 -0.00355 0.00226 0.00272 0.00346 0.00393 3.45189 3.04564 3.03813 3.67331 1.91477 2.59156 1.88319 2.38196 2.63527 1.88184 2.35929 2.54806 2.80883 2.82758 2.07850 1.93553 1.85520 1.71551 2.13688 1.89404 1.87954 1.83230 1.93441 1.92330 2.01819 1.94248 2.32137 2.17237 2.07686 2.03274 2.16817 1.97597 2.13768 2.16317 1.90087 2.21860 1.04827 -2.87499 -0.93322 -1.97757 1.11925 2.29146 -0.89490 -0.05549 3.04133 -0.09529 3.10135 0.02988 3.13817 3.03674 -0.04978 -0.04779 -3.13431 2.38838 -0.69926 -0.80842 2.38713 2.77744 -0.39880 -0.41796 2.68898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000539 0.000163 0.008779 0.002801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.279363e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 5 5 6 7 7 8 9 9 10 10 2 3 4 9 14 11 15 11 12 16 12 10 11 12 13 1.827 1.6121 1.6081 1.9422 1.0139 1.3711 0.9965 1.2608 1.3943 0.9958 1.2484 1.3485 1.4863 1.4965 1.0999 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 3 3 4 1 11 12 1 1 10 9 9 12 5 5 6 7 7 8 1 1 1 1 1 1 2 5 7 9 9 9 10 10 10 11 11 11 12 12 12 3 4 9 4 9 9 14 15 16 10 11 11 12 13 13 6 9 9 8 10 10 110.9572 106.3102 98.2341 122.3859 108.5007 107.7381 104.874 110.842 110.2224 115.6483 111.3526 132.9368 124.4709 118.9911 116.4649 124.2208 113.237 122.4633 123.9661 108.9112 127.0906 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 4 9 2 2 3 3 4 4 15 15 16 16 1 1 11 11 1 1 10 10 9 9 13 1 1 1 1 1 1 1 1 1 5 5 7 7 9 9 9 9 9 9 9 9 10 10 10 2 2 2 9 9 9 9 9 9 11 11 12 12 10 10 10 10 11 11 11 11 12 12 12 14 14 14 10 11 10 11 10 11 6 9 8 10 12 13 12 13 5 6 5 6 7 8 7 59.967 -164.8239 -53.5336 -113.4223 64.0819 131.1411 -51.3547 -3.2884 174.2158 -5.5161 177.6531 1.7075 179.7725 173.9199 -2.854 -2.9044 -179.6784 136.9436 -39.9506 -46.13 136.9758 159.0062 -23.0057 -24.1458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.10359999999997 AuxInfo=1/0/N:10,9,12,11,7,8,5,6,2,3,4,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.1,8.1,10.1,11.1/rA:16SOO1O1OO1OO1C3C3C3C3HHHH/rB:s1;s1;s1;;;;;s1;s9;s5s6s9;s7s8s10;s10;s2;s5;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.631072 0.000000 1.451710 2.494880 0.000000 1.451525 2.495883 2.523049 0.000000 3.467998 4.689366 3.495260 4.184287 0.000000 3.578175 4.046346 3.552287 4.815460 2.267270 0.000000 4.930462 5.089354 6.139399 5.031287 4.713562 4.790510 0.000000 4.749104 5.210055 5.518961 5.324737 3.159357 3.109645 2.275045 0.000000 1.722648 2.555690 2.596205 2.595039 2.342590 2.408719 3.599086 3.038496 0.000000 2.669646 3.099298 3.837439 3.056438 3.121952 3.209931 2.302118 2.427158 1.343159 0.000000 2.810297 3.669361 2.998589 3.849639 1.352243 1.221766 4.239952 2.795524 1.485492 2.416192 0.000000 4.100595 4.457911 5.128110 4.485662 3.441343 3.476824 1.355566 1.217815 2.531926 1.484315 2.921208 0.000000 2.789122 2.964313 4.170667 2.770465 4.077398 4.202502 2.377870 3.316403 2.093949 1.088978 3.413668 2.174295 0.000000 2.242768 0.986077 3.379977 2.686653 5.153282 4.552803 4.616108 5.145735 2.847068 2.943191 4.131578 4.234533 2.514459 0.000000 4.322639 5.478387 4.134915 5.120860 0.980999 2.395141 5.382788 3.532775 3.218488 3.979077 1.945580 4.083803 4.984742 5.994051 0.000000 5.849810 6.010281 7.000809 5.984092 5.230916 5.284981 0.981060 2.408484 4.420129 3.187875 4.844675 1.947844 3.357673 5.545796 5.779786 0.000000 1.2176774 0.6350870 0.4947481 -18.79889 -18.79464 -18.79250 -10.08469 -10.07969 -10.00185 -9.99189 -7.98740 -6.00640 -6.00517 -6.00301 -1.15059 -1.08120 -1.06907 -1.01371 -1.00625 -0.99643 -0.98251 -0.83520 -0.72924 -0.67714 -0.63689 -0.61328 -0.55439 -0.51983 -0.49233 -0.47254 -0.45646 -0.45080 -0.44798 -0.44155 -0.41804 -0.40161 -0.38159 -0.36799 -0.35610 -0.33016 -0.32422 -0.31950 -0.31013 -0.30634 -0.29723 -0.28862 -0.27875 -0.26462 -0.15760 -0.09271 -0.05036 -0.03145 0.00260 0.01769 0.02225 0.03289 0.04839 0.05929 0.11615 0.13067 0.15055 0.19457 0.20121 0.20405 0.22669 0.26152 0.28593 0.29856 0.30526 0.30690 0.34401 0.36525 0.38104 0.40124 0.41045 0.41247 0.43534 0.47778 0.48708 0.50000 0.52949 0.55530 0.56475 0.57321 0.58006 0.58645 0.59897 0.61319 0.64738 0.66303 0.67894 0.69771 0.71839 0.74068 0.74596 0.75205 0.76807 0.77973 0.78751 0.83160 0.84812 0.87110 0.87891 0.89274 0.90353 0.93779 0.98685 1.01916 1.04589 1.08423 1.25407 1.34807 1.48476 1.51802 1.62621 1.64583 1.65479 1.69372 4.97798 5.02342 5.09781 7.28196 22.23031 22.44762 22.49200 22.65527 41.37822 41.40627 41.44301 41.48592 41.49167 41.50101 41.50327 191.53519 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 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0.00124 0.00917 -0.00090 -0.00755 -0.02728 -0.02438 -0.06033 0.04767 0.02361 0.06412 0.03448 0.00443 0.00410 -0.03277 -0.02941 0.00971 -0.03474 0.01102 0.08068 -0.00023 0.00134 0.00559 -0.00246 0.01538 0.01670 0.00831 0.00034 -0.00299 -0.02052 -0.00681 0.00344 -0.00737 -0.02686 0.05792 0.98168 0.66888 0.68274 0.13794 -0.11293 -0.15243 -0.02458 -0.60296 0.78277 0.40120 0.25516 -0.09970 0.05700 -0.05346 -0.42948 -0.45779 -0.10227 -0.28979 -0.00660 0.18824 0.41294 0.11575 -0.19993 -0.38921 -0.33318 -0.10970 -0.04096 -0.20689 0.32535 -0.01179 0.02158 0.04100 -0.09094 -0.19007 0.03010 -0.00712 -0.11763 -0.05378 0.09534 0.05963 -0.35438 0.07350 -1.15611 -0.05032 -0.09493 -0.65017 0.42669 -0.46177 -0.12427 -0.72502 -0.43522 1.20795 0.80156 -0.50421 0.17408 0.40417 0.13363 0.07577 -0.73295 0.00721 -0.12428 -0.14202 0.03778 0.15319 0.21923 -0.25500 -0.00165 0.00601 0.02946 -0.05393 -0.01517 0.07246 0.01782 -0.04774 0.00266 -0.00666 -0.00493 0.00367 -0.00258 0.00255 0.00026 -0.01131 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74092 1.22756 0.97475 1.00655 1.16905 0.34525 1.80045 1.80085 1.79784 0.20776 0.20693 0.20834 0.76077 0.76640 0.72485 0.43899 0.27793 0.39929 1.13233 0.85942 0.94003 0.94614 1.26684 1.11048 1.09044 0.51342 0.32968 0.37439 1.13261 0.85893 0.96905 1.01998 1.14673 1.02820 1.21276 0.37761 0.31486 0.43096 1.13258 0.85899 0.96373 1.01178 1.23300 1.08378 1.07920 0.45446 0.35342 0.33130 1.13229 0.85943 0.95438 0.86439 1.24671 1.08362 1.14533 0.47886 0.27723 0.33115 1.13254 0.85911 0.98196 0.85050 1.02706 1.20449 1.14818 0.34896 0.34172 0.27463 1.13229 0.85942 0.95247 0.87483 1.05618 1.16039 1.25940 0.24532 0.35670 0.50539 1.13250 0.85916 0.97850 0.84388 1.26085 1.12077 1.01220 0.37969 0.24462 0.35504 1.17424 0.81383 0.76302 0.50715 0.90316 0.94401 0.82167 -0.07520 -0.03851 0.20196 1.17439 0.81399 0.76390 0.51205 0.89987 0.96915 0.74477 0.02943 0.16358 0.20041 1.17449 0.81390 0.80513 0.20939 0.76780 0.89399 0.82955 0.16110 0.14545 0.06805 1.17451 0.81399 0.80946 0.16619 0.91016 0.82932 0.75839 0.13672 0.05291 0.15343 0.51002 0.19698 0.46939 0.12290 0.47223 0.12252 0.47415 0.12729 -4.9682 -2.6224 -0.0698 5.6183 -79.7526 -68.0626 -81.1003 4.5729 3.0412 -11.7046 -3.4475 8.2426 -4.7951 4.5729 3.0412 -11.7046 -131.1895 35.8598 1.4454 -23.5653 -26.4132 0.6499 -24.0480 4.1642 -5.2191 -3.6458 -1502.5887 -664.7504 -283.5232 152.7270 -0.9381 -10.6329 -87.5576 -2.5868 -7.2310 -391.8429 -336.4673 -167.7990 -11.0076 33.1285 13.4549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.10359999999997 AuxInfo=1/0/N:10,9,12,11,7,8,5,6,2,3,4,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.1,8.1,10.1,11.1/rA:16SOO1O1OO1OO1C3C3C3C3HHHH/rB:s1;s1;s1;;;;;s1;s9;s5s6s9;s7s8s10;s10;s2;s5;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.826998 0.000000 1.612144 2.836174 0.000000 1.608119 2.752124 2.821747 0.000000 3.958165 4.604303 4.106856 5.168946 0.000000 3.113098 2.860966 3.394672 4.587139 2.326777 0.000000 5.099975 6.061162 6.132414 4.958210 4.388319 5.629720 0.000000 4.928982 5.387278 5.889043 5.425533 2.980318 4.123917 2.334001 0.000000 1.942244 2.850728 2.891100 2.874286 2.386833 2.410408 3.614868 3.043963 0.000000 2.803261 3.776984 3.935372 3.033413 3.084787 3.624646 2.352918 2.459985 1.348538 0.000000 2.843129 3.245448 3.252691 4.161929 1.371133 1.260766 4.501901 3.184013 1.486256 2.599634 0.000000 4.254707 5.018080 5.292137 4.489394 3.207306 4.293596 1.394298 1.248398 2.518459 1.496532 3.211823 0.000000 2.835042 3.944610 4.087708 2.454524 4.118801 4.470312 2.507175 3.350668 2.113359 1.099946 3.546692 2.217354 0.000000 2.305839 1.013892 2.974265 3.564767 4.078569 2.031130 6.223660 5.191187 2.830432 3.950773 2.731157 5.033461 4.373530 0.000000 4.688471 5.104154 4.680736 6.016247 0.996490 2.439092 5.251291 3.586042 3.258769 4.033441 1.960931 4.048332 5.083324 4.417347 0.000000 6.025356 6.894174 7.031561 5.939795 4.830319 6.230532 0.995827 2.438270 4.423642 3.235362 5.117675 1.973736 3.485592 6.984014 5.591248 0.000000 1.1460871 0.5777967 0.4488898 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= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3570 NPrTT= 18408 LenC2= 3246 LenP2D= 10997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.66D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1077.69383603005 -1077.79654766933 -0.102711639277 -1077.86576670958 -0.069219040250 -1075.90708088957 1.958685820007 -1078.17206118608 -2.264980296507 -1078.05127739572 0.120783790355 -1078.25895138086 -0.207673985136 -1078.31081917508 -0.051867794225 -1078.32631065212 -0.015491477035 -1078.32720517007 -0.000894517956 -1078.32731437603 -0.000109205959 -1078.32732328622 -0.000008910195 -1078.32732722707 -0.000003940845 -1078.32735654645 -0.000029319385 -1078.32735519724 0.000001349215 -1078.32735686891 -0.000001671670 -1078.32735684511 0.000000023795 -1078.32735688520 -0.000000040083 -1078.32735688675 -0.000000001553 -1078.32735688696 -0.000000000209 -1078.32735688696 0.000000000002 -1078.32735688699 -0.000000000028 -1078.32735689 22 1.076526168004e+03 -4.305332227965e+03 1.270312566295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95463343e+00 -1.03174220e+00 -2.74797782e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 8 8 8 8 8 6 6 6 6 1 1 1 1 -0.053180313 0.007534240 0.032795108 0.013591828 -0.030516473 0.082944236 0.095467123 0.129135538 0.007051647 0.017529781 -0.122247591 -0.122860767 0.003163058 -0.006939800 -0.028751867 -0.002493774 0.015414013 0.036442336 -0.004832996 -0.030540669 -0.000415553 -0.021198704 0.045944288 0.002229109 -0.079800222 0.026797210 -0.001913765 0.005526988 -0.019028434 0.001329354 0.011853100 0.000628446 -0.006233023 0.031404254 -0.015181409 -0.003686594 -0.001761611 -0.007425971 -0.001848185 0.000201132 -0.006332412 0.001321575 -0.003795449 0.011146779 0.001381973 -0.011674197 0.001612246 0.000214416 0.129135538 0.041682800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1078.41969120096 -1078.41977792382 -0.000086722860 -1078.41974880362 0.000029120198 -1078.41978134676 -0.000032543138 -1078.41978261637 -0.000001269607 -1078.41978285541 -0.000000239043 -1078.41978291723 -0.000000061821 -1078.41978292320 -0.000000005970 -1078.41978292329 -0.000000000094 -1078.41978292341 -0.000000000118 -1078.41978292343 -0.000000000015 -1078.41978292 11 1.074608169108e+03 -4.224537497765e+03 1.231566310096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.348822 -18.866954 -18.853128 -18.828852 -18.822356 -18.812422 -18.811643 -18.809611 -10.107500 -10.088611 -10.021798 -9.999924 -7.939060 -5.958718 -5.957654 -5.956307 -1.078808 -1.060271 -1.032460 -0.997759 -0.982178 -0.941971 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41.346785 41.379061 41.400637 41.404094 41.430906 41.471333 41.495540 191.451368 121.098521 29.115515 29.115991 29.117120 29.118190 29.117888 29.116956 29.118213 15.957098 15.957565 15.953324 15.953858 18.408266 17.470384 17.476150 17.478747 2.512968 2.521122 2.594409 2.840017 2.853230 2.775903 2.875362 1.761924 1.946772 2.477569 2.161188 2.023188 1.708772 1.970005 1.919772 2.377200 2.238564 1.876584 1.923909 2.553167 1.842603 2.345235 2.284469 2.341155 1.938502 2.169912 2.396953 2.310750 2.275091 2.347470 2.327141 2.344043 2.435825 2.459525 2.168548 3.235304 2.737723 2.717846 2.994991 2.424179 2.431262 2.179370 1.639827 1.963692 2.216079 2.547174 2.382666 2.264666 1.703783 1.547176 1.475770 1.745294 1.425169 2.226639 1.555076 1.854944 1.845567 1.927185 1.991827 2.240673 2.539228 2.948587 2.976773 2.090870 2.684642 2.601760 3.292904 2.276732 2.477805 2.650657 2.648247 2.533635 2.584099 2.466383 2.475454 2.440504 2.571939 2.602077 2.756084 2.708403 2.756747 2.891413 2.647004 2.800063 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74108 1.22732 0.97805 1.00526 1.16285 0.54908 1.79721 1.79705 1.79539 0.20927 0.20781 0.20966 0.70085 0.71325 0.67180 0.45992 0.29056 0.44738 1.13266 0.85914 0.96730 0.96606 1.30411 1.10135 0.93091 0.55455 0.36468 0.35230 1.13291 0.85882 0.98742 1.01474 1.10557 1.08832 1.05440 0.41911 0.42140 0.39065 1.13290 0.85880 0.98838 1.01537 1.22010 0.81841 1.21481 0.48501 0.27540 0.47582 1.13236 0.85935 0.95818 0.88457 1.20676 1.03615 1.20502 0.41673 0.23666 0.43048 1.13255 0.85915 0.97492 0.87644 1.05827 1.26648 1.04370 0.32348 0.42212 0.29787 1.13238 0.85936 0.95640 0.89225 1.03136 1.19373 1.21642 0.23908 0.42616 0.45596 1.13257 0.85910 0.98208 0.85568 1.26975 1.05554 1.03879 0.40252 0.28094 0.32650 1.17450 0.81390 0.75696 0.55790 0.83885 0.88739 0.81617 0.00065 -0.00395 0.23301 1.17444 0.81399 0.76551 0.55247 0.89052 0.97676 0.72556 -0.05058 0.15577 0.17850 1.17458 0.81395 0.80736 0.20740 0.78201 0.88570 0.78755 0.11356 0.09466 0.10160 1.17462 0.81400 0.80797 0.22937 0.88693 0.79202 0.76863 0.12952 0.09141 0.12622 0.49399 0.18742 0.45660 0.13588 0.46481 0.12834 0.46880 0.13380 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O O O O C C C C H H H H 1.036207 -0.533060 -0.473320 -0.484994 -0.366255 -0.254974 -0.403097 -0.203482 -0.075377 -0.182934 0.231621 0.179318 0.318587 0.407515 0.406847 0.397399 0.00000 -2.13159676e+00 9.84373251e-01 -1.70819915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4180 2.5020 -0.4342 5.9836 -78.1850 -74.5580 -81.1747 8.5410 5.4882 -0.2425 -0.2124 3.4146 -3.2021 8.5410 5.4882 -0.2425 -132.6878 123.3664 4.0960 -41.6314 7.2074 -8.4694 -21.2551 25.0834 -2.4986 4.0390 -1590.1476 -782.6094 -313.3181 189.2289 50.8931 45.9452 -85.1120 -60.3186 -51.7569 -454.8918 -374.3928 -210.6078 -2.1510 -32.1541 26.8174 0 -1078.4197829 8.499E-9 2.799E-4 -0.1579374,2.5386555,-2.3807181,6.3500557,4.0803759,-0.1802901 C01 [X(C4H4O7S1)] -2.1315968 0.9843733 -0.1708199 @ 0.000633066 -0.000313759 -0.000305282 -0.000011241 0.000503643 -0.000025129 -0.000322007 -0.000239103 0.000315829 0.000013198 0.000399820 0.000109283 -0.000146274 -0.000020745 -0.000173575 -0.000384181 -0.000124410 -0.000373176 -0.000153813 -0.000217107 -0.000151376 -0.000124427 -0.000010542 -0.000019288 -0.000714746 -0.000053039 -0.000371922 0.000096083 0.000014878 0.000082360 0.000671477 0.000158573 0.000646583 0.000371861 0.000200849 0.000162554 -0.000051868 0.000063803 0.000034339 0.000097185 -0.000473778 0.000027931 0.000012631 0.000073134 0.000015346 0.000013054 0.000037783 0.000025524 192.10359999999997 AuxInfo=1/0/N:10,9,12,11,7,8,5,6,2,3,4,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.1,8.1,10.1,11.1/rA:16SOO1O1OO1OO1C3C3C3C3HHHH/rB:s1;s1;s1;;;;;s1;s9;s5s6s9;s7s8s10;s10;s2;s5;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000090574 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H4O7S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.10359999999997 0 1 AuxInfo=1/0/N:10,9,12,11,7,8,5,6,2,3,4,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.1,8.1,10.1,11.1/rA:16SOO1O1OO1OO1C3C3C3C3HHHH/rB:s1;s1;s1;;;;;s1;s9;s5s6s9;s7s8s10;s10;s2;s5;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31378.inp" -scrdir="/scratch/" chk=000090574-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 000090574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000711 0.000274 0.021042 0.008051 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.500591e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.9432122084 136 316 136 50 50 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.10359999999997 AuxInfo=1/0/N:10,9,12,11,7,8,5,6,2,3,4,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.1,8.1,10.1,11.1/rA:16SOO1O1OO1OO1C3C3C3C3HHHH/rB:s1;s1;s1;;;;;s1;s9;s5s6s9;s7s8s10;s10;s2;s5;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.826998 0.000000 1.612144 2.836173 0.000000 1.608120 2.752123 2.821747 0.000000 3.958165 4.604304 4.106857 5.168946 0.000000 3.113098 2.860966 3.394672 4.587139 2.326778 0.000000 5.099974 6.061161 6.132415 4.958210 4.388319 5.629720 0.000000 4.928982 5.387278 5.889044 5.425533 2.980318 4.123916 2.334002 0.000000 1.942243 2.850728 2.891101 2.874287 2.386834 2.410408 3.614868 3.043963 0.000000 2.803261 3.776983 3.935372 3.033412 3.084788 3.624647 2.352918 2.459985 1.348538 0.000000 2.843128 3.245447 3.252691 4.161928 1.371134 1.260766 4.501901 3.184013 1.486256 2.599634 0.000000 4.254707 5.018080 5.292138 4.489395 3.207306 4.293596 1.394297 1.248399 2.518459 1.496533 3.211823 0.000000 2.835042 3.944609 4.087709 2.454524 4.118801 4.470311 2.507175 3.350668 2.113358 1.099945 3.546692 2.217354 0.000000 2.305838 1.013892 2.974264 3.564767 4.078570 2.031130 6.223660 5.191188 2.830432 3.950773 2.731157 5.033461 4.373529 0.000000 4.688471 5.104154 4.680736 6.016247 0.996490 2.439093 5.251291 3.586042 3.258769 4.033442 1.960932 4.048332 5.083324 4.417348 0.000000 6.025356 6.894174 7.031562 5.939795 4.830319 6.230532 0.995827 2.438271 4.423642 3.235362 5.117676 1.973736 3.485592 6.984014 5.591248 0.000000 C4H4O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.10359999999997 AuxInfo=1/0/N:10,9,12,11,7,8,5,6,2,3,4,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.1,8.1,10.1,11.1/rA:16SOO1O1OO1OO1C3C3C3C3HHHH/rB:s1;s1;s1;;;;;s1;s9;s5s6s9;s7s8s10;s10;s2;s5;s7;/rC:;;;;;;;;;;;;;;;; 1.1460871 0.5777967 0.4488898 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= 3570 NPrTT= 18408 LenC2= 3246 LenP2D= 10997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.66D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1077.73342639214 -1077.82416798006 -0.090741587918 -1077.55154978048 0.272618199574 -1076.93184527431 0.619704506178 -1076.93185245042 -0.000007176111 -1066.09795015637 10.833902294044 -1076.56799640059 -10.470046244219 -1074.47537127944 2.092625121151 -1078.29016310114 -3.814791821703 -1078.36716513917 -0.077002038029 -1078.38911333040 -0.021948191229 -1078.41283294088 -0.023719610475 -1078.41743920456 -0.004606263685 -1078.41966312327 -0.002223918704 -1078.41976971509 -0.000106591820 -1078.41978216800 -0.000012452914 -1078.41978378909 -0.000001621094 -1078.41978414497 -0.000000355873 -1078.41978421051 -0.000000065541 -1078.41978421664 -0.000000006132 -1078.41978421709 -0.000000000445 -1078.41978421713 -0.000000000049 -1078.41978421713 0.000000000008 -1078.41978422 23 1.074608167912e+03 -4.224537600042e+03 1.231566435705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760388. IVT= 76194 IEndB= 76194 NGot= 4160749568 MDV= 4117274789 LenX= 4117274789 LenY= 4117255852 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= 9316 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689250. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.43D-15 1.96D-09 XBig12= 2.96D+02 7.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.43D-15 1.96D-09 XBig12= 2.46D+02 2.53D+00. 48 vectors produced by pass 2 Test12= 8.43D-15 1.96D-09 XBig12= 8.90D-01 1.80D-01. 48 vectors produced by pass 3 Test12= 8.43D-15 1.96D-09 XBig12= 2.07D-03 6.87D-03. 47 vectors produced by pass 4 Test12= 8.43D-15 1.96D-09 XBig12= 1.17D-06 1.49D-04. 13 vectors produced by pass 5 Test12= 8.43D-15 1.96D-09 XBig12= 1.21D-10 1.20D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.96D-09 XBig12= 4.68D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 255 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.994 6.619 101.309 2.938 2.422 64.458 238.684 38.207 258.693 8.762 8.728 172.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT347.200S 2017-06-23T23:58:42.000+02:00 -88.34882 -18.86695 -18.85313 -18.82885 -18.82236 -18.81242 -18.81165 -18.80961 -10.10750 -10.08861 -10.02179 -9.99991 -7.93906 -5.95872 -5.95766 -5.95631 -1.07880 -1.06027 -1.03246 -0.99775 -0.98218 -0.94197 -0.92945 -0.81407 -0.71255 -0.66858 -0.63070 -0.57510 -0.53727 -0.50207 -0.49296 -0.47242 -0.46555 -0.45030 -0.44487 -0.43879 -0.43144 -0.38994 -0.38819 -0.37911 -0.33748 -0.32807 -0.31542 -0.30342 -0.29866 -0.29498 -0.29054 -0.28273 -0.27609 -0.27295 -0.17327 -0.14028 -0.11203 -0.06820 -0.04793 -0.01960 -0.00883 0.00816 0.01060 0.06340 0.09034 0.10644 0.13452 0.16463 0.17758 0.18629 0.21714 0.23681 0.27209 0.28301 0.29887 0.30343 0.33528 0.34836 0.36952 0.38873 0.40573 0.41222 0.41552 0.42920 0.46337 0.48712 0.51337 0.54756 0.55543 0.55884 0.57396 0.57790 0.59522 0.61141 0.63883 0.65865 0.67404 0.69211 0.71407 0.72562 0.73762 0.76302 0.76832 0.78164 0.79165 0.80537 0.83317 0.85383 0.85932 0.89171 0.91159 0.91794 0.96984 0.99546 1.03729 1.04581 1.23776 1.30275 1.38974 1.50595 1.52336 1.57659 1.62366 1.68619 4.99562 5.02003 5.04626 7.22907 22.19717 22.42477 22.47197 22.63678 41.34678 41.37906 41.40064 41.40409 41.43091 41.47133 41.49554 191.45137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O O O O C C C C H H H H 1.036121 -0.533022 -0.473303 -0.484993 -0.366251 -0.254978 -0.403097 -0.203497 -0.075490 -0.182774 0.231672 0.179334 0.318522 0.407521 0.406841 0.397393 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O O O O O C C C C 1.036121 -0.125501 -0.473303 -0.484993 0.040590 -0.254978 -0.005703 -0.203497 -0.075490 0.135748 0.231672 0.179334 0.00000 -2.18905960e+00 8.46972216e-01 -1.79851418e-01 1.21993684e+02 6.61895757e+00 1.01309239e+02 2.93846349e+00 2.42226015e+00 6.44578461e+01 -6.2060 -1.5801 -0.0023 0.0017 0.0017 6.9064 36.6470 60.8838 75.1269 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 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 36.5620 60.8694 75.1237 105.9361 127.4207 153.0577 195.8947 200.8830 231.4740 254.9964 302.8580 316.8818 329.2273 402.8773 445.3641 496.3854 548.1333 563.9172 576.0855 587.7387 602.0955 658.5262 719.1702 766.9559 816.3250 844.7571 920.8718 943.9784 980.3719 1050.5194 1077.3263 1173.8391 1239.4659 1306.2475 1370.1097 1578.7739 1644.8925 1680.1098 3110.9466 3279.7076 3512.1938 3521.2834 10.0362 11.0874 11.7283 7.7136 8.7342 7.6302 7.1703 13.0779 8.2038 6.1813 9.2997 10.6391 9.8247 8.3207 3.2107 1.4827 4.2487 3.7114 3.2583 1.7633 1.6206 2.7497 5.7063 7.4382 7.4944 14.2005 1.6582 3.7693 8.7994 2.2291 2.1475 1.1901 1.3681 2.2849 2.5299 9.6847 9.5338 9.7487 1.0902 1.0659 1.0645 1.0644 0.0079 0.0242 0.0390 0.0510 0.0836 0.1053 0.1621 0.3109 0.2590 0.2368 0.5026 0.6294 0.6274 0.7957 0.3752 0.2152 0.7521 0.6954 0.6371 0.3589 0.3461 0.7026 1.7389 2.5779 2.9425 5.9706 0.8285 1.9790 4.9829 1.4494 1.4685 0.9661 1.2383 2.2971 2.7981 14.2225 15.1982 16.2134 6.2163 6.7555 7.7365 7.7763 1.3746 1.3111 1.3096 3.2221 5.2491 1.2250 1.6651 1.0384 2.9045 4.4439 3.0745 12.8541 11.9275 40.0073 32.3442 174.2806 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