Gaussian 09 GINC-KIMIK2064 CBGUSER 000193242 EM64L-G09RevD.01 22-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 154.05719999999997 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,4,3,2,1,5/CRV:1.3,6.2/rA:22OOOOON2CCCCC3HHHHHHHHHHH/rB:;;;;s5;s1;s2s7;s3s7;s4s8;s6s9;s7;s8;s9;s10;s10;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25777.inp" -scrdir="/scratch/" chk=000193242.chk nprocshared=4 mem=3GB #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 000193242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 7 18 8 19 9 20 10 21 6 22 11 8 9 12 10 13 11 14 15 16 17 1.4208 0.9899 1.4412 0.9847 1.4202 1.0007 1.4414 0.977 1.3897 1.0154 1.2961 1.5481 1.5519 1.1203 1.5349 1.115 1.5189 1.1222 1.1067 1.1049 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 6 5 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 15 6 6 9 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 18 19 20 21 22 11 8 9 12 9 12 12 7 10 13 10 13 13 7 11 14 11 14 14 8 15 16 15 16 16 9 17 17 111.3287 109.5801 110.8105 110.1564 103.1416 112.6863 109.6165 111.2015 103.2459 113.2445 110.3406 108.7272 103.853 109.9758 108.3804 111.3538 112.9354 110.115 109.5908 108.5661 103.2277 115.2481 109.8537 109.6654 103.8528 110.2248 108.8588 111.4722 111.9602 110.2692 119.6065 126.1896 114.1704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 20 20 20 21 21 21 22 5 5 1 1 1 9 9 9 12 12 12 1 1 1 8 8 8 12 12 12 2 2 2 7 7 7 13 13 13 3 3 7 7 14 14 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 8 8 8 9 9 9 10 10 10 6 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 9 12 7 10 13 7 11 14 8 15 16 11 9 17 2 10 13 2 10 13 2 10 13 3 11 14 3 11 14 3 11 14 4 15 16 4 15 16 4 15 16 6 17 6 17 6 17 70.4659 -55.5239 -171.9532 -178.1917 -58.9377 61.4846 -50.7202 75.9454 -167.7189 169.3888 49.8745 -71.1885 178.6562 -178.4392 -0.6744 173.4897 55.182 -69.3167 -61.695 179.9973 55.4986 60.4385 -57.8692 177.6322 -160.4885 76.7257 -47.7367 75.558 -47.2277 -171.6902 -47.4713 -170.257 65.2805 83.1934 -158.1462 -34.0905 -162.2463 -43.5859 80.4698 -36.1754 82.485 -153.4593 -175.2227 6.7545 -51.8924 130.0847 72.6684 -105.3544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3712 LenP2D= 13021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.32D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00253 0.00402 0.00633 0.00912 0.00941 0.01350 0.01472 0.02380 0.02909 0.03355 0.04428 0.04645 0.04923 0.05159 0.05325 0.05778 0.06068 0.06211 0.07586 0.07652 0.08287 0.10826 0.13209 0.14736 0.15359 0.15934 0.16342 0.16800 0.17119 0.17648 0.18530 0.19181 0.20392 0.22561 0.22706 0.24772 0.26539 0.28657 0.29404 0.30588 0.31299 0.31540 0.32255 0.32983 0.33111 0.33429 0.38808 0.39074 0.40562 0.42205 0.43637 0.44348 0.47186 0.49252 0.49867 0.51462 0.51985 0.57913 0.69767 RFO step: Lambda=-1.88299672D-07. 1 2 0.00075213 0.00000093 0.00000093 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.77155 1.90296 2.79433 1.87825 2.75485 1.90314 2.79620 1.86639 2.77051 1.87551 2.47068 2.92461 2.95045 2.08693 2.89398 2.09575 2.89190 2.09369 2.08897 2.09679 2.08048 1.85302 1.86765 1.86114 1.92827 1.79985 1.94595 1.90150 1.94423 1.85207 1.98153 1.90799 1.87163 1.89028 1.89333 1.89924 1.95638 1.91911 1.90453 1.96484 1.92107 1.84474 1.97848 1.86536 1.88155 1.81615 1.95517 1.92947 1.92182 1.92108 1.91801 2.09909 2.14273 2.04118 1.33736 -0.86193 -2.89332 -2.85764 -0.73032 1.33974 -0.69761 1.52806 -2.72782 -3.06679 1.14077 -1.00480 3.12351 -3.13227 -0.01203 -3.05206 1.14296 -0.97879 -0.87449 -2.96265 1.19878 1.21433 -0.87383 -2.99558 -3.04571 1.04255 -1.02787 1.08309 -1.11184 3.10093 -1.02631 3.06195 0.99154 0.92126 3.01952 -1.14650 3.00764 -1.17728 0.93989 -1.14545 0.95282 3.06998 -2.74023 0.42151 -0.52215 2.63959 1.53889 -1.58255 0.00003 -0.00004 0.00007 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00010 0.00001 -0.00005 -0.00008 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00008 0.00002 -0.00003 -0.00002 0.00000 0.00005 -0.00002 -0.00006 0.00003 0.00000 -0.00004 -0.00003 0.00003 0.00010 -0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00006 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00002 -0.00007 0.00001 0.00002 -0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00006 -0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00006 -0.00004 0.00008 -0.00006 -0.00011 -0.00012 -0.00007 0.00009 0.00001 0.00007 -0.00001 -0.00009 0.00005 -0.00005 -0.00004 0.00008 -0.00003 -0.00002 0.00007 -0.00002 -0.00001 0.00005 -0.00011 0.00002 -0.00011 0.00005 0.00002 0.00003 -0.00001 0.00002 0.00003 -0.00004 0.00000 0.00017 0.00007 0.00013 -0.00064 -0.00055 -0.00062 -0.00020 -0.00009 -0.00009 -0.00041 -0.00039 -0.00047 -0.00042 0.00025 0.00018 -0.00009 -0.00011 -0.00012 0.00002 0.00000 -0.00001 -0.00006 -0.00008 -0.00009 0.00016 0.00009 0.00011 0.00013 0.00006 0.00009 0.00016 0.00009 0.00012 -0.00001 0.00000 0.00003 0.00007 0.00008 0.00012 0.00008 0.00008 0.00012 -0.00064 -0.00057 -0.00052 -0.00046 -0.00062 -0.00056 0.00002 -0.00005 0.00021 -0.00002 0.00001 0.00002 0.00008 0.00000 0.00018 0.00003 -0.00002 -0.00021 0.00003 0.00000 -0.00010 0.00009 -0.00015 0.00003 -0.00004 -0.00001 0.00002 -0.00010 0.00020 0.00013 0.00012 -0.00009 -0.00008 -0.00006 0.00008 -0.00020 -0.00013 0.00025 0.00006 -0.00005 -0.00016 0.00010 0.00048 -0.00001 -0.00036 -0.00015 0.00000 -0.00007 0.00009 0.00015 -0.00002 -0.00014 0.00005 -0.00005 0.00016 -0.00009 0.00006 0.00008 0.00003 -0.00010 0.00059 0.00074 0.00074 -0.00274 -0.00228 -0.00275 -0.00071 -0.00071 -0.00078 0.00256 0.00243 0.00235 0.00065 -0.00051 -0.00015 -0.00003 -0.00009 0.00004 -0.00007 -0.00013 0.00001 0.00010 0.00004 0.00018 -0.00049 -0.00044 -0.00056 -0.00038 -0.00032 -0.00045 -0.00065 -0.00060 -0.00072 -0.00027 -0.00021 -0.00009 -0.00015 -0.00009 0.00003 -0.00009 -0.00003 0.00009 0.00044 0.00010 0.00031 -0.00002 0.00054 0.00020 0.00005 -0.00001 0.00022 -0.00008 0.00002 0.00004 0.00004 0.00000 0.00022 0.00001 -0.00002 -0.00023 0.00009 -0.00001 -0.00015 0.00008 -0.00012 0.00001 -0.00001 -0.00002 0.00002 -0.00004 0.00015 0.00021 0.00005 -0.00020 -0.00020 -0.00014 0.00016 -0.00019 -0.00005 0.00024 -0.00003 0.00000 -0.00021 0.00006 0.00056 -0.00004 -0.00038 -0.00008 -0.00002 -0.00008 0.00014 0.00004 -0.00001 -0.00025 0.00010 -0.00003 0.00019 -0.00010 0.00008 0.00011 -0.00001 -0.00010 0.00076 0.00081 0.00087 -0.00338 -0.00283 -0.00337 -0.00091 -0.00080 -0.00087 0.00216 0.00203 0.00188 0.00023 -0.00026 0.00004 -0.00013 -0.00021 -0.00008 -0.00006 -0.00013 -0.00001 0.00004 -0.00004 0.00009 -0.00034 -0.00035 -0.00045 -0.00024 -0.00026 -0.00036 -0.00049 -0.00051 -0.00061 -0.00028 -0.00021 -0.00006 -0.00008 -0.00001 0.00015 -0.00002 0.00005 0.00021 -0.00019 -0.00047 -0.00021 -0.00049 -0.00008 -0.00036 2.77159 1.90296 2.79456 1.87817 2.75487 1.90318 2.79624 1.86639 2.77073 1.87552 2.47066 2.92439 2.95055 2.08692 2.89383 2.09583 2.89178 2.09370 2.08896 2.09677 2.08050 1.85298 1.86780 1.86136 1.92832 1.79965 1.94575 1.90136 1.94440 1.85188 1.98148 1.90822 1.87160 1.89029 1.89311 1.89930 1.95694 1.91907 1.90415 1.96475 1.92105 1.84466 1.97862 1.86540 1.88154 1.81590 1.95527 1.92944 1.92201 1.92098 1.91808 2.09920 2.14272 2.04109 1.33812 -0.86112 -2.89245 -2.86102 -0.73315 1.33636 -0.69851 1.52726 -2.72869 -3.06463 1.14280 -1.00292 3.12374 -3.13253 -0.01200 -3.05219 1.14275 -0.97887 -0.87454 -2.96279 1.19878 1.21438 -0.87387 -2.99549 -3.04605 1.04219 -1.02832 1.08284 -1.11210 3.10057 -1.02680 3.06144 0.99093 0.92097 3.01931 -1.14656 3.00757 -1.17728 0.94004 -1.14546 0.95287 3.07019 -2.74042 0.42104 -0.52236 2.63910 1.53881 -1.58291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000029 0.003752 0.000752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.635220e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 7 18 8 19 9 20 10 21 6 22 11 8 9 12 10 13 11 14 15 16 17 1.4666 1.007 1.4787 0.9939 1.4578 1.0071 1.4797 0.9877 1.4661 0.9925 1.3074 1.5476 1.5613 1.1044 1.5314 1.109 1.5303 1.1079 1.1054 1.1096 1.1009 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 9 10 6 5 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 15 6 6 9 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 18 19 20 21 22 11 8 9 12 9 12 12 7 10 13 10 13 13 7 11 14 11 14 14 8 15 16 15 16 16 9 17 17 106.1701 107.0085 106.6356 110.4818 103.1239 111.4946 108.9479 111.3963 106.1159 113.5335 109.3196 107.2365 108.3053 108.4795 108.8183 112.0922 109.9568 109.1213 112.5768 110.0694 105.6955 113.3588 106.8771 107.8047 104.0576 112.0229 110.5507 110.1123 110.0699 109.8936 120.2689 122.7691 116.9513 -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 = -0.0001|-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 = -0.0001|-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 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 18 18 18 19 19 19 20 20 20 21 21 21 22 5 5 1 1 1 9 9 9 12 12 12 1 1 1 8 8 8 12 12 12 2 2 2 7 7 7 13 13 13 3 3 7 7 14 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 7 7 8 8 8 9 9 9 10 10 10 6 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 8 9 12 7 10 13 7 11 14 8 15 16 11 9 17 2 10 13 2 10 13 2 10 13 3 11 14 3 11 14 3 11 14 4 15 16 4 15 16 4 15 16 6 17 6 17 6 76.625 -49.385 -165.7751 -163.7307 -41.844 76.7613 -39.9699 87.5515 -156.2928 -175.714 65.3613 -57.5709 178.9642 -179.4657 -0.6894 -174.8702 65.4868 -56.0806 -50.1044 -169.7475 68.6852 69.5763 -50.0668 -171.6342 -174.5066 59.7336 -58.8925 62.0563 -63.7036 177.6704 -58.8033 175.4368 56.8108 52.7841 173.0059 -65.6894 172.3252 -67.453 53.8517 -65.6294 54.5924 175.8971 -157.0037 24.1506 -29.9173 151.2371 88.1721 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.05719999999997 AuxInfo=1/0/N:11,10,9,8,7,6,4,3,2,1,5/CRV:1.3,6.2/rA:22OOOOON2CCCCC3HHHHHHHHHHH/rB:;;;;s5;s1;s2s7;s3s7;s4s8;s6s9;s7;s8;s9;s10;s10;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.617823 0.000000 3.653464 2.734091 0.000000 4.039095 2.995384 5.417024 0.000000 4.415128 5.064120 4.608952 5.797158 0.000000 3.083159 4.164064 3.595259 5.079350 1.389659 0.000000 1.420846 2.354202 2.429703 3.722005 4.353132 3.040894 0.000000 2.427449 1.441208 3.135144 2.343777 4.408688 3.376762 1.548142 0.000000 2.453999 2.894401 1.420213 4.911898 3.666390 2.435636 1.551909 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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 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 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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13226 0.85955 0.93865 0.90130 1.23884 1.05938 1.17280 0.43179 0.27683 0.43053 1.13225 0.85960 0.93392 0.91372 1.25049 1.10797 1.11205 0.46863 0.38466 0.33092 1.13225 0.85957 0.93857 0.89534 1.22441 1.06435 1.18311 0.42111 0.34855 0.37518 1.13229 0.85957 0.94024 0.90310 1.17121 1.17417 1.11670 0.38658 0.36964 0.40306 1.13248 0.85925 0.96213 0.94075 1.21074 1.05036 1.13444 0.43621 0.27911 0.39511 1.16003 0.83003 0.91619 0.76470 0.85657 1.02392 0.94466 0.20171 0.16315 0.19071 1.17444 0.81400 0.74554 0.56957 0.89839 0.81393 0.84215 0.10977 0.08358 0.11869 1.17445 0.81400 0.74910 0.55346 0.90146 0.78869 0.86247 0.06088 0.02799 0.12783 1.17441 0.81406 0.74631 0.56422 0.89899 0.76144 0.90754 0.08683 0.04945 0.12342 1.17438 0.81418 0.74551 0.62399 0.89893 0.89565 0.80753 0.14201 0.21056 0.08582 1.17445 0.81400 0.77733 0.50054 0.81322 0.86676 0.89465 0.17126 0.05899 0.18589 0.50791 0.23485 0.50924 0.24316 0.50562 0.23534 0.51150 0.25438 0.51435 0.27099 0.50225 0.23568 0.47796 0.16851 0.48176 0.14346 0.46462 0.16544 0.49410 0.15310 0.47262 0.15308 2.0159 -3.3775 1.3091 4.1455 -54.2695 -63.8363 -70.0899 2.8601 0.8869 2.8113 8.4624 -1.1044 -7.3580 2.8601 0.8869 2.8113 27.7628 -52.2002 25.3389 -6.4173 -34.9486 -3.6983 -4.0023 14.8532 11.1523 4.1735 -1199.7058 -607.1543 -435.5475 -15.7943 29.6470 96.3352 44.2327 41.0182 36.9889 -222.0480 -306.6898 -160.0645 11.3730 -8.2723 22.3798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.05719999999997 AuxInfo=1/0/N:11,10,9,8,7,6,4,3,2,1,5/CRV:1.3,6.2/rA:22OOOOON2CCCCC3HHHHHHHHHHH/rB:;;;;s5;s1;s2s7;s3s7;s4s8;s6s9;s7;s8;s9;s10;s10;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.737100 0.000000 3.793508 2.625551 0.000000 4.353457 2.675729 5.166304 0.000000 4.153766 5.184174 4.703055 6.368161 0.000000 2.751510 4.131995 3.637385 5.400721 1.466089 0.000000 1.466639 2.453421 2.512082 3.783086 4.332111 2.900160 0.000000 2.453625 1.478697 3.088208 2.373936 4.536672 3.334098 1.547639 0.000000 2.501899 2.896172 1.457802 4.953787 3.749259 2.463395 1.561313 2.600483 0.000000 3.010573 2.442821 4.416757 1.479685 5.783595 4.594868 2.554065 1.531430 3.950478 0.000000 3.035040 3.544979 2.449123 5.414902 2.294226 1.307428 2.583462 3.159547 1.530328 4.618660 0.000000 2.066354 2.772730 2.729003 4.026214 5.392581 3.947204 1.104354 2.178458 2.163131 2.719581 3.502441 0.000000 2.677413 2.115290 3.575892 2.645390 3.759701 2.775116 2.190151 1.109026 2.924250 2.165156 2.909758 3.094107 0.000000 2.709177 3.896502 2.055863 5.857099 4.202591 2.950124 2.160929 3.521105 1.107931 4.704172 2.146227 2.428431 3.898739 0.000000 2.745529 3.405853 5.101372 2.153639 5.719386 4.562644 2.865388 2.175205 4.349065 1.105437 4.868951 3.127141 2.467779 4.984379 0.000000 3.344691 2.741941 4.472810 2.138527 6.584739 5.287667 2.756943 2.177766 4.167561 1.109573 5.138698 2.456746 3.088761 4.771216 1.813251 0.000000 4.128489 4.003351 2.604692 6.108415 2.479612 2.116507 3.535183 3.959557 2.254149 5.475914 1.100940 4.366002 3.674696 2.776328 5.832043 5.985929 0.000000 1.007004 4.003273 3.959691 4.683700 3.223772 1.907291 1.996922 2.735658 2.566152 3.524207 2.544232 2.875367 2.553400 2.854681 3.213957 4.081303 3.632475 0.000000 4.441444 0.993928 3.572055 2.120892 5.791999 4.852206 3.291024 2.008547 3.872657 2.457742 4.392863 3.561861 2.464386 4.881622 3.478916 2.815200 4.806912 4.697413 0.000000 3.937554 1.736473 1.007101 4.383093 4.922409 3.884704 2.525628 2.571492 1.995007 3.847582 2.835027 2.767425 3.108724 2.852898 4.671299 3.948389 3.024487 4.136861 2.623068 0.000000 5.002787 3.568013 6.040943 0.987650 7.265357 6.289274 4.553821 3.260691 5.826418 2.046374 6.354066 4.655882 3.569562 6.670266 2.476346 2.410337 7.079478 5.409421 2.958626 5.261872 0.000000 4.261245 5.722548 5.492974 6.527584 0.992477 1.948126 4.722902 4.877296 4.404804 5.941603 3.078377 5.790804 4.019896 4.812677 5.698939 6.803551 3.434885 3.264211 6.263047 5.670132 7.357746 0.000000 1.3927815 0.6637581 0.5888914 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= 132 132 132 132 132 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3700 LenP2D= 12973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.07D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -626.948612840420 -626.965103040405 -0.016490199984 -627.143668667087 -0.178565626682 -627.147117718791 -0.003449051704 -627.156526071566 -0.009408352775 -627.158564171274 -0.002038099708 -627.158655811102 -0.000091639828 -627.158661543948 -0.000005732846 -627.158888497857 -0.000226953909 -627.158888697433 -0.000000199576 -627.158888734151 -0.000000036718 -627.158888774217 -0.000000040066 -627.158888778362 -0.000000004145 -627.158888778713 -0.000000000352 -627.158888778817 -0.000000000104 -627.158888778821 -0.000000000004 -627.158888779 16 6.249135755299e+02 -2.841188151059e+03 9.055266576838e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.93115900e-01 -1.32881446e+00 5.15046061e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003468454 -0.025198867 -0.022523131 0.002807501 0.021155782 0.017511741 0.002562145 0.033957686 0.013600320 0.002869420 -0.008380513 0.022310009 -0.025439111 -0.039646371 0.020593514 0.020505784 0.006760394 -0.027582804 0.001905934 0.002924082 -0.000641914 0.003209979 0.001273891 -0.016847808 -0.002235820 0.001602730 -0.007957089 -0.007499583 -0.003724856 -0.006207788 0.004104644 0.010064848 -0.004902542 -0.005469343 -0.001992655 0.010996554 0.002179877 -0.003261990 -0.009006596 0.007509477 -0.007981608 0.004954654 -0.003455602 0.003522506 -0.002714722 -0.003714645 0.006565260 -0.005139524 -0.003466396 -0.004394819 0.001565942 -0.004448990 0.000698314 0.003948755 0.002382799 -0.000152817 0.003852889 0.000317413 -0.005123266 -0.005502994 0.008533853 -0.005971224 0.000422056 0.000309119 0.017303491 0.009270477 0.039646371 0.011990772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -627.179529805205 -627.179580864056 -0.000051058851 -627.179581071568 -0.000000207512 -627.179581738218 -0.000000666650 -627.179581822439 -0.000000084221 -627.179581826871 -0.000000004432 -627.179581828100 -0.000000001229 -627.179581828174 -0.000000000075 -627.179581828188 -0.000000000014 -627.179581828 9 6.244544140669e+02 -2.831404380547e+03 9.008445218098e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 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 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 V V -18.814467 -18.786564 -18.778371 -18.753905 -18.742504 -14.073319 -9.966468 -9.964481 -9.961896 -9.960449 -9.952288 -0.994855 -0.961754 -0.938936 -0.925909 -0.914008 -0.814992 -0.711519 -0.664530 -0.607961 -0.556147 -0.518582 -0.502640 -0.485577 -0.470589 -0.454721 -0.427338 -0.415115 -0.408937 -0.398673 -0.380122 -0.371165 -0.351308 -0.342985 -0.331449 -0.312748 -0.299517 -0.264221 -0.250566 -0.245209 -0.238375 -0.237325 -0.225766 -0.208118 -0.068002 -0.006962 0.005056 0.039911 0.057397 0.090322 0.100553 0.108370 0.116390 0.123459 0.126350 0.130551 0.141835 0.165514 0.171665 0.182519 0.197577 0.215958 0.227181 0.234063 0.243325 0.280215 0.294396 0.305827 0.320816 0.341780 0.348812 0.366014 0.387440 0.398605 0.410458 0.425749 0.432113 0.449726 0.457752 0.491221 0.521669 0.555547 0.561824 0.587579 0.609798 0.619300 0.652612 0.663683 0.668764 0.683004 0.750410 0.771348 0.792652 0.826443 0.832670 0.849286 0.865357 0.895371 0.902708 0.911403 0.951056 0.959832 0.980481 0.993371 1.031539 1.053188 1.065373 1.091380 1.107939 1.132723 1.175727 1.195805 1.227770 1.260230 1.320751 1.451136 1.584536 1.609860 1.649685 1.693827 1.813495 22.402032 22.505440 22.558129 22.599797 22.627399 31.427883 41.433316 41.451052 41.493247 41.509177 41.558289 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2.875438 2.934720 3.163599 3.196832 3.319244 3.730422 4.858045 4.668267 4.790470 4.723279 4.878120 57.417565 57.411030 57.402021 57.385089 57.373125 80.067215 105.852454 105.852201 105.849200 105.851248 105.845943 6.244544140669D+02 PT1250.400S 2017-10-22T18:05:24.000+02:00 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 O O O O O N C C C C C H H H H H H H H H H H -0.441941 -0.494204 -0.442432 -0.456559 -0.400563 -0.051662 -0.170062 -0.060342 -0.126668 -0.398563 -0.257089 0.257239 0.247600 0.259045 0.234125 0.214665 0.262075 0.353530 0.374779 0.369938 0.352792 0.374298 0.00000 -14.07332 -9.96647 -9.96448 -9.96190 -9.96045 -9.95229 -0.99485 -0.96175 -0.93894 -0.92591 -0.91401 -0.81499 -0.71152 -0.66453 -0.60796 -0.55615 -0.51858 -0.50264 -0.48558 -0.47059 -0.45472 -0.42734 -0.41512 -0.40894 -0.39867 -0.38012 -0.37117 -0.35131 -0.34299 -0.33145 -0.31275 -0.29952 -0.26422 -0.25057 -0.24521 -0.23837 -0.23733 -0.22577 -0.20812 -0.06800 -0.00696 0.00506 0.03991 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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 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13234 0.85947 0.94287 0.92060 1.18671 1.07801 1.17398 0.39749 0.32316 0.43906 1.13226 0.85963 0.93022 0.92391 1.18675 1.12180 1.15164 0.43076 0.41785 0.39113 1.13233 0.85949 0.94348 0.90882 1.19057 1.07481 1.18003 0.39708 0.38481 0.37743 1.13232 0.85957 0.93949 0.91499 1.04460 1.31513 1.08288 0.28534 0.51172 0.40359 1.13254 0.85920 0.96698 0.94003 1.14334 1.04371 1.18383 0.42414 0.26586 0.45316 1.16013 0.82998 0.91560 0.80200 0.85148 1.02508 0.91024 0.20642 0.16099 0.25069 1.17445 0.81404 0.74155 0.58800 0.88934 0.79976 0.85618 0.11964 0.05955 0.14343 1.17447 0.81401 0.74844 0.54154 0.90563 0.79632 0.83957 0.05124 0.04887 0.10210 1.17443 0.81406 0.74229 0.58522 0.87705 0.78725 0.89125 0.07220 0.06681 0.11815 1.17441 0.81419 0.74565 0.61825 0.84983 0.96133 0.77360 0.11444 0.24172 0.06461 1.17451 0.81404 0.78260 0.49689 0.84312 0.86465 0.84331 0.15748 0.01478 0.18353 0.51603 0.23944 0.51340 0.24731 0.51109 0.22939 0.51107 0.25366 0.51281 0.27940 0.50247 0.22217 0.46394 0.17318 0.46472 0.14228 0.45655 0.15955 0.48481 0.15040 0.48453 0.14849 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 O O O O O N C C C C C H H H H H H H H H H H -0.453689 -0.545948 -0.448851 -0.489648 -0.412795 -0.112603 -0.185934 -0.022202 -0.128704 -0.358033 -0.174912 0.244532 0.239286 0.259520 0.235272 0.207786 0.275357 0.362889 0.392997 0.383907 0.364790 0.366984 0.00000 1.00407960e+00 -1.26000990e+00 2.13309817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5521 -3.2026 0.5422 4.1309 -49.7861 -66.8676 -71.1239 1.9714 0.7624 -1.2190 12.8064 -4.2751 -8.5313 1.9714 0.7624 -1.2190 55.7437 -51.3791 20.4196 -15.4679 -29.4261 -3.6613 -2.3100 14.5281 6.2653 3.3321 -1213.1048 -602.0449 -405.1448 -52.7178 23.6570 95.8094 3.0403 -0.0301 -3.3400 -254.6084 -317.0891 -154.6806 3.6106 -11.7420 11.6204 0 -627.1795818 9.839E-9 4.288E-5 9.5212482,-3.1784235,-6.3428248,1.4656617,0.5668157,-0.9062981 C01 [X(C5H11N1O5)] 1.0040796 -1.2600099 0.2133098 @ 0.000001040 -0.000060200 0.000033957 0.000051459 0.000056468 -0.000008880 0.000058102 -0.000057079 -0.000030097 0.000002119 -0.000011296 0.000010047 -0.000088900 -0.000000258 0.000068799 0.000093797 0.000075811 -0.000080351 0.000042303 0.000033526 0.000083395 -0.000054674 0.000012455 -0.000160772 -0.000041019 0.000013925 0.000060392 -0.000032626 -0.000074952 -0.000008711 -0.000013866 -0.000048511 -0.000031402 -0.000024710 -0.000003186 -0.000024624 0.000007164 -0.000047545 0.000005640 -0.000014105 0.000016986 -0.000000128 0.000004290 0.000011647 0.000010319 0.000001469 -0.000007051 0.000009815 0.000017810 0.000033977 0.000006847 0.000010365 0.000029310 -0.000039163 -0.000012362 -0.000012283 0.000048290 -0.000001900 0.000027029 0.000045285 -0.000007586 0.000007039 0.000016734 0.000001832 0.000004188 -0.000015391 154.05719999999997 AuxInfo=1/0/N:11,10,9,8,7,6,4,3,2,1,5/CRV:1.3,6.2/rA:22OOOOON2CCCCC3HHHHHHHHHHH/rB:;;;;s5;s1;s2s7;s3s7;s4s8;s6s9;s7;s8;s9;s10;s10;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000193242 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.05719999999997 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,4,3,2,1,5/CRV:1.3,6.2/rA:22OOOOON2CCCCC3HHHHHHHHHHH/rB:;;;;s5;s1;s2s7;s3s7;s4s8;s6s9;s7;s8;s9;s10;s10;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5921.inp" -scrdir="/scratch/" chk=000193242-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 (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| 0.000141 0.000050 0.009218 0.003603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.003948e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.9258659994 132 308 132 44 44 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 22 22 22 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 0 154.05719999999997 AuxInfo=1/0/N:11,10,9,8,7,6,4,3,2,1,5/CRV:1.3,6.2/rA:22OOOOON2CCCCC3HHHHHHHHHHH/rB:;;;;s5;s1;s2s7;s3s7;s4s8;s6s9;s7;s8;s9;s10;s10;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.737101 0.000000 3.793508 2.625551 0.000000 4.353457 2.675730 5.166305 0.000000 4.153765 5.184174 4.703054 6.368162 0.000000 2.751509 4.131995 3.637385 5.400722 1.466089 0.000000 1.466639 2.453420 2.512082 3.783086 4.332111 2.900160 0.000000 2.453625 1.478698 3.088209 2.373936 4.536673 3.334098 1.547638 0.000000 2.501899 2.896172 1.457801 4.953787 3.749259 2.463395 1.561312 2.600483 0.000000 3.010573 2.442821 4.416757 1.479685 5.783596 4.594868 2.554065 1.531430 3.950478 0.000000 3.035040 3.544979 2.449123 5.414902 2.294227 1.307429 2.583462 3.159548 1.530329 4.618660 0.000000 2.066354 2.772730 2.729003 4.026213 5.392581 3.947204 1.104353 2.178457 2.163131 2.719580 3.502441 0.000000 2.677412 2.115290 3.575892 2.645391 3.759701 2.775116 2.190150 1.109026 2.924250 2.165156 2.909758 3.094106 0.000000 2.709177 3.896501 2.055862 5.857099 4.202591 2.950124 2.160929 3.521105 1.107931 4.704172 2.146227 2.428431 3.898739 0.000000 2.745530 3.405854 5.101372 2.153639 5.719386 4.562644 2.865389 2.175205 4.349066 1.105438 4.868951 3.127141 2.467780 4.984379 0.000000 3.344692 2.741941 4.472811 2.138526 6.584740 5.287668 2.756943 2.177766 4.167561 1.109572 5.138698 2.456746 3.088761 4.771216 1.813252 0.000000 4.128489 4.003351 2.604692 6.108416 2.479612 2.116508 3.535184 3.959558 2.254150 5.475915 1.100941 4.366003 3.674697 2.776328 5.832044 5.985929 0.000000 1.007003 4.003272 3.959690 4.683700 3.223772 1.907291 1.996921 2.735658 2.566152 3.524207 2.544232 2.875367 2.553400 2.854681 3.213957 4.081303 3.632475 0.000000 4.441444 0.993927 3.572055 2.120892 5.791999 4.852206 3.291023 2.008547 3.872656 2.457742 4.392863 3.561860 2.464387 4.881621 3.478917 2.815199 4.806912 4.697413 0.000000 3.937554 1.736473 1.007100 4.383093 4.922410 3.884704 2.525628 2.571492 1.995006 3.847582 2.835027 2.767425 3.108724 2.852897 4.671300 3.948389 3.024487 4.136861 2.623068 0.000000 5.002787 3.568013 6.040943 0.987650 7.265358 6.289274 4.553820 3.260690 5.826418 2.046374 6.354066 4.655882 3.569562 6.670266 2.476346 2.410337 7.079479 5.409422 2.958627 5.261872 0.000000 4.261244 5.722548 5.492973 6.527584 0.992476 1.948125 4.722902 4.877297 4.404804 5.941604 3.078377 5.790804 4.019896 4.812676 5.698940 6.803551 3.434884 3.264212 6.263047 5.670131 7.357747 0.000000 C5H11NO5 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 0 154.05719999999997 AuxInfo=1/0/N:11,10,9,8,7,6,4,3,2,1,5/CRV:1.3,6.2/rA:22OOOOON2CCCCC3HHHHHHHHHHH/rB:;;;;s5;s1;s2s7;s3s7;s4s8;s6s9;s7;s8;s9;s10;s10;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3927816 0.6637581 0.5888914 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= 3916 NPrTT= 19965 LenC2= 3700 LenP2D= 12973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.07D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -626.982082880543 -626.948149796446 0.033933084097 -627.150287626415 -0.202137829969 -627.168354446746 -0.018066820331 -627.175917741171 -0.007563294425 -627.179258782082 -0.003341040911 -627.179517012476 -0.000258230393 -627.179528201944 -0.000011189469 -627.179530277115 -0.000002075170 -627.179567984456 -0.000037707342 -627.179568101999 -0.000000117543 -627.179568119624 -0.000000017626 -627.179568156231 -0.000000036606 -627.179568164516 -0.000000008285 -627.179568165060 -0.000000000544 -627.179568165072 -0.000000000012 -627.179568165079 -0.000000000007 -627.179568165 17 6.244545313552e+02 -2.831404580822e+03 9.008446153024e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713832. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.61D-15 1.45D-09 XBig12= 1.22D+02 5.71D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.61D-15 1.45D-09 XBig12= 4.47D+01 1.68D+00. 66 vectors produced by pass 2 Test12= 5.61D-15 1.45D-09 XBig12= 1.53D-01 4.45D-02. 66 vectors produced by pass 3 Test12= 5.61D-15 1.45D-09 XBig12= 5.15D-05 1.07D-03. 41 vectors produced by pass 4 Test12= 5.61D-15 1.45D-09 XBig12= 7.60D-09 1.44D-05. 3 vectors produced by pass 5 Test12= 5.61D-15 1.45D-09 XBig12= 6.61D-13 7.80D-08. 1 vectors produced by pass 6 Test12= 5.61D-15 1.45D-09 XBig12= 1.77D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 309 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.182 -6.951 85.958 -4.772 -0.096 67.318 124.295 -22.618 166.280 -9.430 -1.922 113.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT626.700S 2017-10-22T18:08:03.000+02:00 -18.81446 -18.78657 -18.77836 -18.75391 -18.74250 -14.07332 -9.96647 -9.96448 -9.96189 -9.96045 -9.95228 -0.99485 -0.96175 -0.93894 -0.92591 -0.91400 -0.81499 -0.71152 -0.66453 -0.60796 -0.55615 -0.51858 -0.50264 -0.48558 -0.47059 -0.45472 -0.42734 -0.41511 -0.40894 -0.39867 -0.38012 -0.37117 -0.35131 -0.34299 -0.33145 -0.31275 -0.29952 -0.26422 -0.25056 -0.24521 -0.23837 -0.23732 -0.22576 -0.20812 -0.06800 -0.00696 0.00506 0.03991 0.05740 0.09032 0.10055 0.10837 0.11639 0.12346 0.12635 0.13055 0.14184 0.16551 0.17167 0.18252 0.19758 0.21596 0.22717 0.23407 0.24333 0.28022 0.29439 0.30583 0.32081 0.34179 0.34881 0.36602 0.38746 0.39861 0.41045 0.42575 0.43212 0.44974 0.45776 0.49122 0.52167 0.55555 0.56182 0.58758 0.60980 0.61930 0.65262 0.66369 0.66877 0.68301 0.75041 0.77135 0.79265 0.82644 0.83267 0.84929 0.86535 0.89537 0.90271 0.91140 0.95106 0.95982 0.98048 0.99337 1.03153 1.05318 1.06537 1.09138 1.10794 1.13273 1.17573 1.19581 1.22777 1.26024 1.32076 1.45114 1.58454 1.60986 1.64968 1.69383 1.81349 22.40203 22.50544 22.55813 22.59980 22.62740 31.42788 41.43332 41.45105 41.49326 41.50918 41.55829 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 O O O O O N C C C C C H H H H H H H H H H H -0.453727 -0.545952 -0.448842 -0.489645 -0.412794 -0.112624 -0.185837 -0.022146 -0.128801 -0.358073 -0.174837 0.244532 0.239258 0.259532 0.235269 0.207785 0.275351 0.362886 0.392987 0.383904 0.364794 0.366981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O N C C C C C -0.090841 -0.152965 -0.064938 -0.124851 -0.045813 -0.112624 0.058695 0.217113 0.130731 0.084980 0.100513 0.00000 -1.02272989e+00 -1.25498609e+00 -1.43298456e-01 8.91821525e+01 -6.95113672e+00 8.59577645e+01 -4.77166574e+00 -9.60219778e-02 6.73180005e+01 -13.2133 -0.0009 -0.0007 0.0004 5.8763 18.2602 51.0258 59.3223 99.6301 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 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 50.9163 59.2983 99.6209 112.0357 162.7268 177.4689 196.3350 254.3625 264.6347 304.3649 317.3202 338.0059 385.2215 401.8910 440.5774 491.0273 502.8217 521.2244 551.1183 668.3521 688.8761 695.4582 848.6927 873.1423 882.7988 929.3555 966.7340 992.5748 1021.1504 1027.4781 1036.2729 1057.8631 1135.0504 1176.5557 1179.0687 1206.3731 1227.6060 1252.3150 1270.0479 1292.8875 1319.4873 1332.8224 1355.0095 1384.8712 1399.1698 1421.0695 1459.4038 1468.1698 1593.9581 2971.8244 2996.1859 2999.6398 3050.9893 3060.0271 3095.3971 3268.6651 3277.6157 3510.0271 3560.9332 3606.1128 4.7552 6.2414 2.8694 3.6991 5.7295 4.9044 8.3842 3.0590 1.4065 5.4613 4.7099 7.8457 1.1329 3.2925 5.3540 4.1516 1.6671 1.9332 4.1619 1.1727 1.1135 2.4081 2.8352 3.0534 8.3423 1.5585 6.0206 4.7612 4.5673 2.4121 2.5992 1.9599 2.5114 1.2144 1.1914 1.1956 1.1311 1.4754 1.1238 1.2904 1.2771 1.1991 1.4807 1.3661 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