Gaussian 09 GINC-KIMIK2076 CBGUSER 000093061 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.1353999999999 0 1 AuxInfo=1/0/N:18,16,9,11,8,12,15,17,10,14,13,6,7,5,4,3,2,1/CRV:8.3,10.3,11.3,15.1,16.1,17.1/rA:39OO1O1O1NNNCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s6s11;s1s2s10;s3s5;s7s14;s1;s4s7;s17;s8;s8;s9;s9;s10;s11;s11;s5;s12;s12;s15;s15;s6;s6;s7;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25195.inp" -scrdir="/scratch/" chk=000093061.chk nprocshared=4 mem=3GB #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 000093061 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 14 15 15 16 16 16 17 18 18 18 13 16 13 14 17 10 14 26 12 31 32 15 17 33 9 10 19 20 11 21 22 13 23 12 24 25 27 28 15 29 30 34 35 36 18 37 38 39 1.3659 1.431 1.2245 1.2286 1.2283 1.4421 1.389 1.0165 1.458 1.0191 1.0192 1.4329 1.391 1.016 1.5313 1.5284 1.097 1.0974 1.5308 1.0963 1.096 1.5157 1.0958 1.5278 1.0974 1.0974 1.0953 1.0955 1.5139 1.0944 1.0939 1.0932 1.0941 1.0942 1.5051 1.0937 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 10 10 14 12 12 31 15 15 17 9 9 9 10 10 19 8 8 8 11 11 21 5 5 5 8 8 13 9 9 9 12 12 24 6 6 6 11 11 27 1 1 2 3 3 5 7 7 7 14 14 29 1 1 1 34 34 35 4 4 7 17 17 17 37 37 38 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 14 26 26 31 32 32 17 33 33 10 19 20 19 20 20 11 21 22 21 22 22 8 13 23 13 23 23 12 24 25 24 25 25 11 27 28 27 28 28 2 10 10 5 15 15 14 29 30 29 30 30 34 35 36 35 36 36 7 18 18 37 38 39 38 39 39 115.5296 123.386 117.9025 118.7105 109.3647 109.6929 106.2691 123.5785 117.6036 118.7978 112.6169 109.2511 109.0786 109.5381 109.4572 106.7242 111.2752 110.231 110.3855 109.0362 108.5872 107.2178 110.906 105.9022 108.6803 111.846 110.679 108.6587 111.1722 109.4796 109.3926 109.7215 109.8652 107.1201 110.3232 108.9825 109.364 110.118 110.2611 107.7397 125.7728 109.4815 124.7244 125.1519 123.1871 111.619 109.5615 109.3616 108.526 111.1988 108.8301 109.3164 108.1153 110.2584 110.214 108.7357 108.7226 110.7273 125.4832 121.8423 112.6661 110.452 109.6496 109.357 108.5963 109.4515 109.3147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 16 16 13 13 13 14 14 14 26 26 26 10 10 26 26 31 31 31 32 32 32 17 17 17 33 33 33 15 15 33 33 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 5 5 8 8 23 23 9 9 9 24 24 24 25 25 25 3 3 3 5 5 5 4 4 4 7 7 7 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 13 13 16 16 16 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 2 10 34 35 36 8 13 23 8 13 23 3 15 3 15 11 27 28 11 27 28 14 29 30 14 29 30 4 18 4 18 11 21 22 11 21 22 11 21 22 5 13 23 5 13 23 5 13 23 12 24 25 12 24 25 12 24 25 1 2 1 2 1 2 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 37 38 39 37 38 39 -0.0028 178.3762 179.9128 61.1631 -61.3789 91.3949 -147.0705 -30.4882 -88.2424 33.2922 149.8745 -0.0047 177.6951 179.6299 -2.6703 -176.8716 62.1119 -55.4321 -60.6919 178.2917 60.7476 -90.0009 32.1142 151.2926 88.3466 -149.5383 -30.3599 -0.0063 178.9468 -178.3353 0.6178 177.206 -61.6936 56.568 55.2514 176.3518 -65.3866 -61.0641 60.0363 178.2979 60.3683 -57.6099 -178.9246 -177.8396 64.1822 -57.1325 -61.1467 -179.1249 59.5604 -178.5644 -57.1753 59.9245 59.6382 -178.9726 -61.8728 -56.8742 64.515 -178.3852 175.9736 -5.6265 -63.0985 115.3014 59.3767 -122.2234 -179.1303 -58.7936 59.9645 59.6222 179.9588 -61.2831 -57.8956 62.4411 -178.8009 -33.037 -154.047 85.481 149.2102 28.2003 -92.2717 -136.1133 -16.4729 103.3744 44.8902 164.5306 -75.6221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9781 LenP2D= 30648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.13D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00232 0.00314 0.00347 0.00392 0.00399 0.00484 0.00531 0.00617 0.00922 0.01154 0.01280 0.01547 0.01898 0.02135 0.02787 0.02992 0.03496 0.03533 0.03564 0.03709 0.04089 0.04102 0.04438 0.04804 0.04817 0.04834 0.05012 0.05338 0.05641 0.06388 0.06489 0.06896 0.07001 0.07555 0.08273 0.08347 0.08537 0.09197 0.10072 0.10249 0.10753 0.12110 0.12227 0.12386 0.12776 0.13565 0.14549 0.15815 0.15898 0.15953 0.16018 0.16029 0.16078 0.16121 0.16305 0.16393 0.17925 0.18651 0.21249 0.21659 0.21845 0.22052 0.22110 0.22463 0.23467 0.24163 0.24459 0.24807 0.25163 0.25765 0.26420 0.28408 0.29478 0.29541 0.29653 0.30902 0.31571 0.32629 0.33938 0.33971 0.34015 0.34021 0.34136 0.34142 0.34186 0.34239 0.34245 0.34308 0.34333 0.34372 0.34390 0.34419 0.34429 0.34436 0.34999 0.35927 0.38214 0.39633 0.40215 0.44478 0.44567 0.44791 0.45148 0.46352 0.47386 0.50550 0.52684 0.84717 0.91068 0.93367 RFO step: Lambda=-3.69994114D-08. 1 2 0.00116894 0.00000069 0.00000047 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.63384 2.80483 2.36420 2.40299 2.41038 2.77021 2.60016 1.95021 2.79388 1.93694 1.93854 2.78788 2.61270 1.92857 2.91720 2.95325 2.09080 2.09130 2.91869 2.09522 2.09734 2.88771 2.08971 2.91404 2.10030 2.09257 2.09341 2.11431 2.92339 2.08763 2.08027 2.07622 2.08392 2.08427 2.87690 2.08495 2.08497 2.08626 2.01823 2.11264 2.09309 2.07396 1.99561 1.98002 1.94715 2.11732 2.06994 2.09361 1.99106 1.92235 1.92438 1.88644 1.86133 1.87371 1.95852 1.91578 1.91608 1.90692 1.90996 1.85360 1.96360 1.90465 1.87908 1.93928 1.87549 1.89965 1.96876 1.91020 1.92523 1.90660 1.89052 1.85919 1.93248 1.88493 1.98913 1.90039 1.89530 1.85859 2.15408 1.92230 2.20659 2.16329 2.12925 1.99063 1.96500 1.88525 1.90215 1.92030 1.87712 1.91377 1.82768 1.92155 1.92507 1.94105 1.94257 1.90509 2.11556 2.13428 2.03334 1.98138 1.90094 1.90704 1.90039 1.90011 1.87081 0.00104 3.12187 -3.13074 1.06439 -1.03908 1.55327 -2.56909 -0.50993 -1.49756 0.66326 2.72243 0.03456 -3.09957 3.08637 -0.04776 2.98919 0.91001 -1.15126 -1.03403 -3.11321 1.10870 -1.41015 0.71371 2.79186 1.65838 -2.50094 -0.42279 0.01917 -3.12161 -3.04838 0.09402 -3.03039 -0.90648 1.12480 1.12801 -3.03126 -0.99998 -0.93668 1.18723 -3.06468 1.10884 -1.03264 -3.10904 -3.02989 1.11182 -0.96458 -1.01994 3.12177 1.04536 -3.12019 -0.99371 1.04639 1.03403 -3.12268 -1.08258 -0.98870 1.13777 -3.10532 2.94192 -0.22121 -1.16612 1.95393 0.89573 -2.26741 -3.11259 -1.04277 0.97427 1.04209 3.11192 -1.15423 -0.97639 1.09344 3.11047 -1.79172 2.38763 0.30397 1.34258 -0.76126 -2.84492 -3.09694 -0.97656 1.06181 0.04383 2.16421 -2.08061 0.00002 -0.00005 -0.00002 0.00009 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00006 0.00003 -0.00006 0.00002 0.00011 -0.00007 0.00005 -0.00007 -0.00004 0.00002 0.00006 0.00005 0.00009 -0.00005 -0.00002 -0.00012 0.00004 -0.00005 0.00000 0.00001 -0.00008 0.00005 -0.00001 0.00005 -0.00002 0.00012 0.00029 0.00040 0.00040 0.00046 0.00133 0.00150 0.00123 0.00081 0.00099 0.00071 -0.00018 -0.00008 0.00033 0.00043 0.00164 0.00171 0.00162 0.00142 0.00149 0.00140 0.00012 0.00005 0.00007 -0.00135 -0.00142 -0.00140 -0.00040 -0.00005 0.00108 0.00143 -0.00036 -0.00036 -0.00031 -0.00040 -0.00040 -0.00034 -0.00036 -0.00036 -0.00031 -0.00065 -0.00072 -0.00062 -0.00061 -0.00069 -0.00058 -0.00060 -0.00067 -0.00057 -0.00042 -0.00041 -0.00040 -0.00043 -0.00043 -0.00042 -0.00048 -0.00047 -0.00047 0.00080 0.00097 0.00092 0.00109 0.00098 0.00115 -0.00018 -0.00021 -0.00017 -0.00016 -0.00019 -0.00015 -0.00022 -0.00024 -0.00021 -0.00004 0.00002 0.00006 -0.00013 -0.00007 -0.00003 -0.00053 -0.00059 -0.00063 -0.00088 -0.00095 -0.00099 2.63387 2.80465 2.36419 2.40308 2.41037 2.77017 2.60011 1.95018 2.79393 1.93697 1.93857 2.78783 2.61274 1.92859 2.91722 2.95305 2.09080 2.09131 2.91870 2.09524 2.09734 2.88783 2.08977 2.91403 2.10031 2.09257 2.09341 2.11432 2.92342 2.08763 2.08027 2.07622 2.08394 2.08429 2.87693 2.08495 2.08498 2.08624 2.01830 2.11278 2.09310 2.07384 1.99558 1.97991 1.94710 2.11729 2.06995 2.09354 1.99104 1.92237 1.92434 1.88646 1.86137 1.87369 1.95855 1.91579 1.91603 1.90690 1.90993 1.85367 1.96365 1.90459 1.87904 1.93942 1.87557 1.89946 1.96874 1.91018 1.92520 1.90663 1.89053 1.85922 1.93241 1.88496 1.98915 1.90035 1.89532 1.85864 2.15407 1.92226 2.20665 2.16332 2.12919 1.99065 1.96511 1.88518 1.90220 1.92023 1.87708 1.91379 1.82775 1.92160 1.92516 1.94100 1.94254 1.90497 2.11561 2.13423 2.03334 1.98139 1.90086 1.90709 1.90038 1.90016 1.87079 0.00116 3.12215 -3.13033 1.06479 -1.03862 1.55459 -2.56759 -0.50870 -1.49675 0.66426 2.72314 0.03439 -3.09965 3.08670 -0.04733 2.99083 0.91172 -1.14964 -1.03262 -3.11172 1.11010 -1.41003 0.71377 2.79193 1.65704 -2.50236 -0.42419 0.01877 -3.12166 -3.04730 0.09545 -3.03076 -0.90684 1.12449 1.12762 -3.03165 -1.00032 -0.93704 1.18687 -3.06499 1.10819 -1.03336 -3.10966 -3.03050 1.11114 -0.96517 -1.02054 3.12109 1.04479 -3.12060 -0.99412 1.04599 1.03360 -3.12311 -1.08300 -0.98918 1.13730 -3.10578 2.94272 -0.22024 -1.16520 1.95502 0.89671 -2.26625 -3.11278 -1.04298 0.97409 1.04193 3.11173 -1.15438 -0.97661 1.09319 3.11026 -1.79176 2.38765 0.30402 1.34244 -0.76133 -2.84496 -3.09747 -0.97715 1.06117 0.04295 2.16326 -2.08160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000010 0.004575 0.001169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079058e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 14 15 15 16 16 16 17 18 18 18 13 16 13 14 17 10 14 26 12 31 32 15 17 33 9 10 19 20 11 21 22 13 23 12 24 25 27 28 15 29 30 34 35 36 18 37 38 39 1.3938 1.4843 1.2511 1.2716 1.2755 1.4659 1.3759 1.032 1.4785 1.025 1.0258 1.4753 1.3826 1.0206 1.5437 1.5628 1.1064 1.1067 1.5445 1.1087 1.1099 1.5281 1.1058 1.542 1.1114 1.1073 1.1078 1.1188 1.547 1.1047 1.1008 1.0987 1.1028 1.1029 1.5224 1.1033 1.1033 1.104 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 10 10 14 12 12 31 15 15 17 9 9 9 10 10 19 8 8 8 11 11 21 5 5 5 8 8 13 9 9 9 12 12 24 6 6 6 11 11 27 1 1 2 3 3 5 7 7 7 14 14 29 1 1 1 34 34 35 4 4 7 17 17 17 37 37 38 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 14 26 26 31 32 32 17 33 33 10 19 20 19 20 20 11 21 22 21 22 22 8 13 23 13 23 23 12 24 25 24 25 25 11 27 28 27 28 28 2 10 10 5 15 15 14 29 30 29 30 30 34 35 36 35 36 36 7 18 18 37 38 39 38 39 39 115.6358 121.0455 119.9253 118.8292 114.3402 113.447 111.5637 121.3135 118.599 119.9552 114.0794 110.1424 110.2591 108.0848 106.6465 107.3555 112.2151 109.766 109.7833 109.2587 109.4324 106.2036 112.5061 109.1281 107.6633 111.1126 107.4576 108.8419 112.8014 109.4465 110.3074 109.2403 108.3189 106.5238 110.7231 107.9985 113.9688 108.8841 108.5927 106.4896 123.4198 110.1397 126.4285 123.9471 121.9968 114.0547 112.586 108.0168 108.9854 110.0254 107.5511 109.6507 104.7186 110.0969 110.2984 111.2142 111.3009 109.1534 121.2129 122.2852 116.5018 113.5248 108.9159 109.2656 108.8846 108.8683 107.1898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 16 16 13 13 13 14 14 14 26 26 26 10 10 26 26 31 31 31 32 32 32 17 17 17 33 33 33 15 15 33 33 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 5 5 8 8 23 23 9 9 9 24 24 24 25 25 25 3 3 3 5 5 5 4 4 4 7 7 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 13 13 16 16 16 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 2 10 34 35 36 8 13 23 8 13 23 3 15 3 15 11 27 28 11 27 28 14 29 30 14 29 30 4 18 4 18 11 21 22 11 21 22 11 21 22 5 13 23 5 13 23 5 13 23 12 24 25 12 24 25 12 24 25 1 2 1 2 1 2 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 37 38 39 37 38 0.0597 178.8698 -179.378 60.985 -59.535 88.9956 -147.1981 -29.2166 -85.8041 38.0022 155.9837 1.9804 -177.5922 176.8359 -2.7367 171.2681 52.1399 -65.9625 -59.2458 -178.3739 63.5237 -80.7954 40.8928 159.9621 95.0185 -143.2933 -24.2241 1.0984 -178.8551 -174.6595 5.3871 -173.6288 -51.9374 64.4461 64.6305 -173.6781 -57.2946 -53.6681 68.0233 -175.5931 63.5317 -59.1658 -178.135 -173.5998 63.7027 -55.2666 -58.4385 178.864 59.8948 -178.7735 -56.9356 59.9536 59.2456 -178.9165 -62.0274 -56.6485 65.1893 -177.9215 168.5598 -12.6745 -66.8138 111.9519 51.3215 -129.9128 -178.3385 -59.7461 55.8214 59.7073 178.2997 -66.1328 -55.943 62.6493 178.2169 -102.658 136.801 17.416 76.9239 -43.6171 -163.0021 -177.4418 -55.9528 60.837 2.5112 124.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:18,16,9,11,8,12,15,17,10,14,13,6,7,5,4,3,2,1/CRV:8.3,10.3,11.3,15.1,16.1,17.1/rA:39OO1O1O1NNNCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s6s11;s1s2s10;s3s5;s7s14;s1;s4s7;s17;s8;s8;s9;s9;s10;s11;s11;s5;s12;s12;s15;s15;s6;s6;s7;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306635 0.000000 5.090903 4.752599 0.000000 7.509250 6.414381 4.070432 0.000000 3.569953 2.638552 2.324612 4.150722 0.000000 6.794815 7.039891 7.954595 6.995004 6.668672 0.000000 7.105247 5.957648 2.767883 2.329658 3.572634 8.579475 0.000000 2.910204 3.462020 3.578284 5.217168 2.447223 4.978583 5.375933 0.000000 3.533197 3.539776 4.597938 5.048986 2.976069 3.808243 5.730364 1.531305 0.000000 2.354564 2.431347 2.896831 5.279285 1.442123 6.311170 4.839827 1.528434 2.545813 0.000000 4.633967 4.995752 5.674992 5.658779 4.399765 2.450953 6.736879 2.527710 1.530788 3.898582 0.000000 5.626638 5.635238 6.859338 6.082839 5.352150 1.458018 7.482383 3.884633 2.523235 5.067870 1.527764 0.000000 1.365880 1.224530 4.217178 6.358077 2.361144 6.637956 5.914385 2.521447 3.006068 1.515731 4.400751 5.319498 0.000000 4.741794 3.918349 1.228557 3.536600 1.389040 7.481458 2.407900 3.322244 4.015343 2.492738 5.258984 6.264212 3.630710 0.000000 5.914883 4.582087 2.416092 2.903017 2.402283 8.109429 1.432942 4.572384 4.898879 3.785142 6.123685 6.867353 4.656416 1.513926 0.000000 1.431022 2.714826 6.406397 8.664626 4.726379 7.441185 8.269499 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2.291396 10.484526 9.931815 9.492315 0.000000 8.471946 6.862773 6.419022 2.748175 5.389566 6.887422 3.209305 6.517085 5.785925 6.543378 6.213162 6.048921 7.182585 5.410440 4.497123 9.379431 2.150352 1.103317 7.590848 6.350190 4.703037 6.327095 7.355659 7.319422 5.949560 4.745105 5.023123 6.559956 4.522641 5.185876 6.994547 7.838642 3.431841 10.319118 9.592736 9.079661 1.795158 0.000000 7.571199 6.342938 5.797212 2.783526 4.774942 5.219422 3.184903 5.260176 4.428316 5.651194 4.591191 4.459990 6.421051 4.927903 4.489795 8.574760 2.155361 1.103999 6.274779 5.031454 3.446180 5.107449 6.489602 5.692673 4.242882 4.304172 3.482618 5.130639 4.795632 5.285004 5.422021 6.147540 3.345445 9.410657 8.971972 8.272613 1.795530 1.776538 0.000000 0.3349101 0.2968111 0.1909070 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= 214 214 215 216 216 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10048 LenP2D= 31673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.20D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -895.311486851673 -895.459299206921 -0.147812355248 -895.602191759829 -0.142892552908 -894.785630564279 0.816561195550 -895.734983181336 -0.949352617057 -895.793013679791 -0.058030498455 -895.806245296374 -0.013231616583 -895.806483122604 -0.000237826230 -895.806490083648 -0.000006961044 -895.806495908279 -0.000005824631 -895.806641054827 -0.000145146548 -895.806641226003 -0.000000171176 -895.806641204058 0.000000021945 -895.806641289950 -0.000000085892 -895.806641299807 -0.000000009857 -895.806641300037 -0.000000000231 -895.806641300089 -0.000000000051 -895.806641300070 0.000000000019 -895.806641300 18 8.928071965020e+02 -4.840938959258e+03 1.679269541327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07514339e+00 -1.14165084e+00 -5.46960219e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002251244 0.003781393 0.017176372 -0.002389421 -0.010072865 -0.040547285 0.007811085 -0.008694886 0.049357210 -0.040380524 0.029632951 -0.022730075 0.022749627 -0.001337687 0.004690341 -0.002031509 0.014541598 0.003071439 0.016921693 0.006897781 -0.006471458 -0.006366991 0.007005181 0.003974118 -0.001208645 0.001921872 0.006220974 0.003580733 -0.003795711 -0.003055340 0.004004734 -0.001960912 -0.007886575 0.002633637 -0.003071668 0.004671307 0.006749612 0.011344929 0.034240663 -0.031765508 0.005603838 -0.044888566 0.003445367 0.001205988 -0.001733751 -0.022113074 -0.009300795 -0.007730516 0.028544126 -0.031497894 0.018247738 0.007757011 0.001281545 0.000171502 -0.004991852 -0.002010602 0.003488519 0.005613431 -0.000950638 0.002748704 0.005853698 0.000671112 -0.003832723 -0.005931462 -0.004152694 -0.005910077 0.001486364 -0.002386386 0.006587172 -0.006868263 -0.000545833 0.005047818 0.003324968 0.004903860 0.002463043 -0.002529084 -0.000911031 -0.004660166 0.006299741 0.000108408 -0.002948407 -0.005371893 -0.013949298 -0.009806567 -0.001653778 0.003088823 -0.005358264 -0.000942670 -0.007063708 -0.004797753 0.001834932 0.012225164 -0.005914676 -0.006103403 -0.000443309 0.011287981 0.001703662 0.000269679 0.003527560 -0.001004156 0.001083070 0.006236603 0.000631989 -0.004406453 -0.006006861 -0.001120974 0.001106514 -0.007450938 0.007290852 -0.004221187 0.000732978 0.000245676 0.004121843 0.000117654 0.002039026 -0.000021992 0.007670300 0.049357210 0.012381770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -895.831503619917 -895.831536013473 -0.000032393556 -895.831809192220 -0.000273178747 -895.831805565279 0.000003626941 -895.831809890192 -0.000004324913 -895.831809912970 -0.000000022778 -895.831809947764 -0.000000034794 -895.831809951530 -0.000000003767 -895.831809951997 -0.000000000467 -895.831809952036 -0.000000000039 -895.831809952042 -0.000000000005 -895.831809952 11 8.916105314118e+02 -4.887013911100e+03 1.703224759721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V 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 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 -18.812631 -18.766124 -18.743881 -18.730144 -14.045475 -14.017647 -13.967087 -10.031613 -10.014866 -9.996686 -9.954385 -9.952806 -9.948687 -9.914632 -9.913071 -9.898345 -9.889082 -9.886243 -1.013929 -0.958285 -0.941520 -0.935829 -0.856544 -0.842532 -0.792127 -0.730258 -0.702369 -0.689047 -0.658694 -0.644281 -0.610630 -0.558312 -0.550048 -0.529272 -0.523480 -0.506203 -0.484493 -0.465196 -0.440857 -0.438644 -0.432231 -0.428590 -0.420485 -0.412994 -0.402516 -0.399920 -0.394023 -0.389877 -0.374672 -0.371187 -0.368219 -0.355478 -0.352835 -0.342293 -0.339538 -0.329120 -0.324762 -0.323427 -0.308132 -0.305057 -0.293268 -0.283392 -0.277881 -0.262408 -0.241457 -0.232640 -0.218538 -0.211974 -0.196286 -0.169448 -0.049975 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85927 0.95253 0.89160 0.99834 1.24018 1.17549 0.17232 0.45255 0.38771 1.13254 0.85913 0.97736 0.85575 1.27624 1.03256 1.06566 0.43650 0.38294 0.21155 1.13252 0.85921 0.97206 0.85916 1.30853 1.03769 1.03053 0.45309 0.38209 0.24317 1.13250 0.85923 0.96682 0.87454 1.03599 1.25330 1.09465 0.31947 0.42777 0.34061 1.15917 0.83112 0.82576 0.71638 0.94718 1.14115 1.02610 0.09550 0.44228 0.19211 1.15932 0.83120 0.83289 0.76814 1.09988 0.91226 1.06050 0.38033 0.17038 0.35575 1.15920 0.83115 0.83025 0.68666 1.09602 0.97056 1.03527 0.37183 0.13924 0.23049 1.17431 0.81416 0.72533 0.63832 0.93366 0.83279 0.88733 0.21116 0.02264 0.15378 1.17427 0.81423 0.72052 0.63556 0.92437 0.85702 0.88307 0.18514 0.04904 0.13093 1.17430 0.81404 0.72869 0.63507 0.77535 0.93414 0.90602 0.01341 0.11383 0.07816 1.17431 0.81422 0.72562 0.60755 0.91707 0.85810 0.87964 0.19741 0.04132 0.13884 1.17436 0.81430 0.73092 0.61741 0.93133 0.80430 0.87791 0.24750 0.05542 0.14153 1.17465 0.81385 0.80461 0.28083 0.81587 0.72632 0.88758 0.06830 0.18385 0.05837 1.17456 0.81417 0.79195 0.23573 0.88619 0.74822 0.84473 0.06660 0.16782 0.04023 1.17428 0.81419 0.72970 0.69595 0.89458 0.78345 0.97678 0.15690 0.07071 0.22781 1.17437 0.81432 0.75194 0.67296 0.81493 0.96116 0.85274 0.13639 0.19278 0.12894 1.17459 0.81424 0.79706 0.22225 0.78685 0.88727 0.79240 0.09543 0.05792 0.08017 1.17419 0.81434 0.72700 0.71094 0.92378 0.87587 0.94002 0.21178 0.15618 0.22873 0.51156 0.26299 0.51170 0.25237 0.51235 0.27274 0.51417 0.28528 0.50414 0.20074 0.51336 0.30533 0.51170 0.27106 0.46948 0.14696 0.51631 0.27927 0.51437 0.30428 0.50629 0.23394 0.50963 0.24052 0.50372 0.22464 0.50309 0.23800 0.49407 0.19167 0.51295 0.25226 0.50970 0.24528 0.50986 0.24886 0.50992 0.27578 0.50311 0.23788 0.50346 0.24161 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.262398 -0.230230 -0.278052 -0.304878 -0.376760 -0.570650 -0.350682 -0.393477 -0.374147 -0.173009 -0.354057 -0.394978 0.185771 0.229804 -0.524346 -0.500534 0.291822 -0.762826 0.225456 0.235928 0.214910 0.200553 0.295122 0.181313 0.217231 0.383560 0.204421 0.181352 0.259775 0.249848 0.271644 0.258909 0.314265 0.234796 0.245020 0.241284 0.214298 0.259012 0.254933 0.00000 -7.59463308e-02 9.95634097e-01 -1.47503949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1930 2.5306 -0.3749 2.5655 -74.3278 -104.7974 -125.7804 3.9785 2.9990 1.3938 27.3074 -3.1622 -24.1452 3.9785 2.9990 1.3938 38.8901 49.5429 5.7438 -28.6335 5.3253 -2.6463 -2.9235 27.7514 -45.4786 -3.7292 -3104.5004 -3003.8692 -891.6982 117.7558 136.4639 -134.3779 -129.9907 -19.8397 -30.2549 -923.5078 -735.4955 -761.0823 53.1418 -18.2159 28.7649 0 -895.83181 5.31E-9 2.17E-5 20.3023899,-2.3510432,-17.9513467,2.9579342,2.2296792,1.0362898 C01 [X(C11H21N3O4)] -0.0759463 0.9956341 -0.1475039 @ -0.000057801 -0.000013337 -0.000030910 -0.000012564 0.000001833 0.000010692 -0.000000377 -0.000032273 0.000074747 -0.000023742 0.000011417 -0.000035325 0.000012173 -0.000023269 0.000007339 0.000019427 0.000013629 0.000023031 0.000024124 -0.000030697 -0.000032236 0.000010957 -0.000030069 -0.000012517 0.000007223 0.000007574 0.000007290 -0.000031800 0.000048386 0.000008026 -0.000001526 -0.000000116 0.000006068 0.000000904 -0.000018566 -0.000012977 0.000038300 -0.000000443 -0.000034207 -0.000000970 0.000033061 -0.000127038 -0.000012436 -0.000016570 0.000004290 0.000036233 0.000026738 0.000049087 0.000031269 0.000009533 0.000045742 -0.000006504 -0.000018614 0.000011979 -0.000001155 -0.000002181 0.000002172 -0.000003246 -0.000007739 -0.000001703 0.000001987 0.000004671 0.000001640 -0.000001623 0.000002964 0.000005842 0.000001421 -0.000011129 -0.000004451 0.000004777 -0.000001170 0.000007800 0.000002497 -0.000006416 0.000005469 -0.000001736 0.000012061 0.000010037 0.000003862 0.000000949 0.000018808 0.000009129 0.000010651 0.000011619 -0.000007745 0.000009138 -0.000006303 -0.000003411 -0.000004100 -0.000011679 -0.000004069 0.000004737 0.000009533 0.000002713 -0.000005764 0.000021842 -0.000016149 0.000006153 0.000011826 -0.000005710 0.000006215 -0.000010290 -0.000009130 0.000006274 -0.000014534 -0.000005592 0.000006432 -0.000011762 -0.000001662 0.000000169 -0.000002584 -0.000002130 -0.000000763 -0.000002526 0.000004083 0.000000630 -0.000003834 238.1353999999999 AuxInfo=1/0/N:18,16,9,11,8,12,15,17,10,14,13,6,7,5,4,3,2,1/CRV:8.3,10.3,11.3,15.1,16.1,17.1/rA:39OO1O1O1NNNCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s6s11;s1s2s10;s3s5;s7s14;s1;s4s7;s17;s8;s8;s9;s9;s10;s11;s11;s5;s12;s12;s15;s15;s6;s6;s7;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000093061 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H21N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1353999999999 0 1 AuxInfo=1/0/N:18,16,9,11,8,12,15,17,10,14,13,6,7,5,4,3,2,1/CRV:8.3,10.3,11.3,15.1,16.1,17.1/rA:39OO1O1O1NNNCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s6s11;s1s2s10;s3s5;s7s14;s1;s4s7;s17;s8;s8;s9;s9;s10;s11;s11;s5;s12;s12;s15;s15;s6;s6;s7;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11130.inp" -scrdir="/scratch/" chk=000093061-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 000093061 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000053 0.082627 0.027723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.121059e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.3467940996 222 516 222 70 70 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:18,16,9,11,8,12,15,17,10,14,13,6,7,5,4,3,2,1/CRV:8.3,10.3,11.3,15.1,16.1,17.1/rA:39OO1O1O1NNNCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s6s11;s1s2s10;s3s5;s7s14;s1;s4s7;s17;s8;s8;s9;s9;s10;s11;s11;s5;s12;s12;s15;s15;s6;s6;s7;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329931 0.000000 5.004819 4.881678 0.000000 5.926004 4.191512 4.552791 0.000000 3.657198 2.789488 2.337590 2.918901 0.000000 7.162484 7.225622 7.915715 6.594277 6.781206 0.000000 6.755316 5.536508 3.381089 2.316515 3.132470 7.369909 0.000000 2.990846 3.502457 3.536837 4.512951 2.518956 5.048825 4.824929 0.000000 3.679585 3.600938 4.650192 4.038328 3.114839 3.869235 4.900663 1.543714 0.000000 2.396741 2.484120 2.849435 4.117369 1.465931 6.425968 4.465193 1.562793 2.606528 0.000000 4.902192 5.109157 5.624437 5.069164 4.481665 2.485394 5.716559 2.563485 1.544504 3.972671 0.000000 5.928837 5.784486 6.894338 5.339781 5.494959 1.478459 6.351851 3.943995 2.570870 5.175566 1.542041 0.000000 1.393770 1.251082 4.206617 4.572530 2.439706 6.852174 5.499183 2.549090 3.079498 1.528112 4.540764 5.497227 0.000000 4.753692 4.082430 1.271607 3.333526 1.375946 7.498663 2.514506 3.332885 4.113871 2.474394 5.258953 6.346810 3.673913 0.000000 6.055609 4.903371 2.468777 2.815512 2.453908 8.124312 1.475286 4.627013 5.061206 3.840545 6.138959 6.986067 4.826892 1.546993 0.000000 1.484250 2.740794 6.388558 6.800890 4.868532 7.916848 7.928977 4.345323 4.723407 3.775184 5.887909 6.676568 2.436317 6.039443 7.219051 0.000000 6.667012 5.202949 4.326192 1.275517 3.316558 6.623722 1.382583 4.779368 4.426206 4.572383 5.209554 5.549744 5.361120 3.266272 2.491617 7.704606 0.000000 7.826408 6.439986 5.528680 2.453367 4.671469 6.279921 2.471369 5.647778 5.031318 5.773756 5.417880 5.450264 6.582545 4.612757 3.857419 8.851800 1.522389 0.000000 2.687477 3.909030 4.225640 5.581406 3.443716 5.234298 5.903689 1.106403 2.187115 2.177141 2.853791 4.269803 2.800912 4.231566 5.623832 3.991884 5.885026 6.721883 0.000000 3.953353 4.412215 3.037371 4.635760 2.722745 5.139563 4.433867 1.106667 2.188806 2.158219 2.769083 4.226622 3.476321 3.077385 4.342195 5.369677 4.601453 5.372636 1.783067 0.000000 4.271817 3.576723 4.459102 2.985085 2.742661 4.160598 4.018030 2.184035 1.108744 2.797036 2.178179 2.807794 3.340951 3.688375 4.344227 5.287866 3.382444 3.989737 3.100102 2.579613 0.000000 3.237684 3.118694 5.374853 4.412034 3.556168 4.167856 5.650742 2.185093 1.109863 2.894664 2.181260 2.790547 2.776326 4.758878 5.698928 3.996784 5.054043 5.711397 2.507788 3.103620 1.774229 0.000000 2.586457 3.219897 2.473246 4.973620 2.086995 7.213566 4.922974 2.168429 3.527544 1.105828 4.728965 6.061843 2.156263 2.576269 4.086587 4.013672 5.294207 6.534966 2.441991 2.450707 3.810055 3.860509 0.000000 4.790267 5.472044 6.070467 6.059444 5.082780 2.731548 6.639444 2.783411 2.182609 4.280666 1.111431 2.177778 4.750297 5.873441 6.925040 5.717639 6.234616 6.506218 2.622453 3.054030 3.096277 2.547327 4.881400 0.000000 5.564851 5.752430 5.314679 5.105523 4.571383 2.685669 5.327125 2.819071 2.190624 4.243949 1.107340 2.162751 5.118738 5.071998 5.877325 6.699497 4.970990 5.046474 3.234118 2.569568 2.533607 3.102823 4.879066 1.778077 0.000000 4.009848 2.538750 3.241920 2.087839 1.032008 6.683645 2.999471 3.057223 3.161634 2.173345 4.569229 5.320395 2.647105 2.080313 2.555833 5.014746 2.806486 4.181193 4.026196 3.399632 2.525521 3.447981 2.999538 5.300887 4.761249 0.000000 6.325246 5.783567 6.773378 4.603300 5.302726 2.103607 5.702897 4.241707 2.804945 5.283886 2.170446 1.107782 5.660361 6.087500 6.492862 7.100107 4.763487 4.505721 4.807285 4.444430 2.585712 3.123432 6.239703 3.088219 2.499511 4.979721 0.000000 5.627742 5.457711 7.372950 5.603278 5.722892 2.186693 6.925138 4.207591 2.773445 5.291344 2.174831 1.118844 5.294423 6.751937 7.432691 6.146648 6.042822 6.074209 4.415287 4.741778 3.105618 2.527482 6.226859 2.540770 3.083223 5.461787 1.783985 0.000000 6.040105 4.542941 3.259979 2.569072 2.636018 8.554302 2.098824 5.063619 5.365231 4.072292 6.586877 7.311935 4.733638 2.187249 1.104727 7.033932 2.655503 4.113990 6.050396 4.998938 4.589461 5.818529 4.417956 7.394008 6.481837 2.411314 6.772684 7.620006 0.000000 6.807911 5.814790 2.573153 3.850626 3.339948 9.004821 2.108316 5.413246 6.007354 4.608708 7.017651 7.936351 5.663035 2.152234 1.100833 8.003737 3.361787 4.559678 6.345418 4.995920 5.353166 6.693554 4.629841 7.756817 6.655694 3.595929 7.460132 8.439752 1.802827 0.000000 7.970650 7.858859 8.750655 6.989633 7.517817 1.024984 7.895683 5.953378 4.667981 7.260076 3.405957 2.117920 7.608361 8.250755 8.750543 8.634480 7.029699 6.518630 6.187957 6.070135 4.819630 4.871268 8.103912 3.716317 3.607436 7.312660 2.409647 2.586035 9.124332 9.652837 0.000000 7.155931 7.528799 8.252440 7.360428 7.209458 1.025830 8.078555 5.202824 4.190436 6.659028 2.737466 2.108344 7.043210 7.949231 8.723871 7.868057 7.421946 7.182500 5.171610 5.323404 4.708128 4.411262 7.358627 2.550282 3.012529 7.212853 2.991013 2.560083 9.183366 9.581575 1.695822 0.000000 7.500153 6.458740 3.659237 3.226661 3.916237 7.569272 1.020557 5.326762 5.452577 5.141105 6.059781 6.710508 6.311621 3.100016 2.158565 8.745603 2.088579 2.617617 6.371992 4.746736 4.627650 6.313077 5.495122 6.966598 5.496104 3.926682 6.061054 7.408628 2.954860 2.361488 8.089741 8.276766 0.000000 2.058826 3.804721 6.973717 7.780232 5.692142 8.274000 8.787653 4.836882 5.323259 4.453366 6.311128 7.154223 3.313376 6.786347 8.066365 1.098690 8.620803 9.737366 4.247504 5.811028 6.033848 4.628682 4.517652 5.951997 7.119139 5.952031 7.709556 6.618913 7.963086 8.800187 9.025933 8.091102 9.551715 0.000000 2.131643 2.735675 6.527121 6.919392 5.024584 8.825572 8.054283 5.020192 5.454419 4.139835 6.744734 7.520539 2.733339 6.132696 7.205884 1.102762 7.881825 9.130199 4.807763 5.996573 5.859727 4.769216 4.297033 6.677562 7.510144 5.118570 7.833641 7.000378 6.889469 7.938475 9.519906 8.846413 8.919256 1.816603 0.000000 2.134318 2.718061 6.895239 6.610582 5.104690 7.412448 8.006285 4.499065 4.504004 4.124858 5.603281 6.157844 2.726045 6.391359 7.459480 1.102948 7.592286 8.629416 4.232287 5.590304 5.031708 3.591285 4.611961 5.483971 6.525435 5.059096 6.566735 5.489665 7.223042 8.342258 8.039246 7.396955 8.851835 1.817697 1.797417 0.000000 8.519019 7.285299 5.631113 3.369976 5.223355 6.729543 2.590034 6.148455 5.691288 6.331602 5.937529 6.067121 7.309591 4.897879 4.064765 9.640318 2.208127 1.103310 7.205989 5.686188 4.728457 6.491934 6.969294 6.987739 5.378405 4.900963 5.171661 6.816726 4.514648 4.538908 6.986583 7.608624 2.291397 10.484526 9.931815 9.492315 0.000000 8.471947 6.862773 6.419022 2.748176 5.389566 6.887421 3.209305 6.517085 5.785925 6.543379 6.213162 6.048921 7.182585 5.410440 4.497124 9.379431 2.150352 1.103317 7.590849 6.350191 4.703038 6.327096 7.355659 7.319422 5.949559 4.745106 5.023123 6.559956 4.522642 5.185876 6.994547 7.838643 3.431842 10.319119 9.592736 9.079662 1.795157 0.000000 7.571200 6.342937 5.797213 2.783527 4.774943 5.219421 3.184903 5.260176 4.428315 5.651194 4.591191 4.459990 6.421051 4.927903 4.489796 8.574759 2.155361 1.104000 6.274779 5.031454 3.446180 5.107449 6.489602 5.692672 4.242882 4.304173 3.482618 5.130638 4.795633 5.285005 5.422021 6.147541 3.345446 9.410657 8.971972 8.272613 1.795531 1.776538 0.000000 C11H21N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:18,16,9,11,8,12,15,17,10,14,13,6,7,5,4,3,2,1/CRV:8.3,10.3,11.3,15.1,16.1,17.1/rA:39OO1O1O1NNNCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s6s11;s1s2s10;s3s5;s7s14;s1;s4s7;s17;s8;s8;s9;s9;s10;s11;s11;s5;s12;s12;s15;s15;s6;s6;s7;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349101 0.2968111 0.1909070 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= 11325 NPrTT= 57057 LenC2= 10048 LenP2D= 31673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.20D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -895.349728707443 -895.092406795311 0.257321912131 -895.653462823021 -0.561056027710 -895.665769697716 -0.012306874694 -895.747889077563 -0.082119379847 -895.830096094549 -0.082207016986 -895.831083926963 -0.000987832414 -895.831643290350 -0.000559363387 -895.831671294247 -0.000028003897 -895.831678331402 -0.000007037155 -895.831804254127 -0.000125922726 -895.831803003705 0.000001250422 -895.831804676373 -0.000001672669 -895.831804665946 0.000000010427 -895.831804691777 -0.000000025831 -895.831804692807 -0.000000001030 -895.831804693109 -0.000000000302 -895.831804693167 -0.000000000058 -895.831804693 18 8.916105313103e+02 -4.887013790810e+03 1.703224660707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082513. IVT= 169960 IEndB= 169960 NGot= 4160749568 MDV= 3854211728 LenX= 3854211728 LenY= 3854162003 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923970. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.02D+02 4.33D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.52D+02 4.15D+00. 117 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 2.38D-01 4.38D-02. 117 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.78D-04 8.19D-04. 65 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.10D-08 9.93D-06. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 4.18D-13 4.02D-08. 1 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 2.19D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 537 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.273 6.095 152.592 4.621 -8.554 137.133 247.616 3.523 210.723 15.633 -21.417 289.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2064S 2017-06-19T15:25:35.000+02:00 -18.81263 -18.76613 -18.74388 -18.73015 -14.04548 -14.01765 -13.96708 -10.03162 -10.01487 -9.99669 -9.95438 -9.95280 -9.94870 -9.91463 -9.91307 -9.89834 -9.88908 -9.88624 -1.01393 -0.95828 -0.94152 -0.93583 -0.85655 -0.84253 -0.79213 -0.73026 -0.70237 -0.68905 -0.65869 -0.64428 -0.61063 -0.55831 -0.55005 -0.52927 -0.52348 -0.50620 -0.48450 -0.46520 -0.44086 -0.43864 -0.43223 -0.42859 -0.42048 -0.41299 -0.40252 -0.39992 -0.39402 -0.38988 -0.37467 -0.37119 -0.36822 -0.35548 -0.35284 -0.34229 -0.33954 -0.32912 -0.32476 -0.32342 -0.30813 -0.30506 -0.29327 -0.28339 -0.27788 -0.26241 -0.24146 -0.23264 -0.21854 -0.21198 -0.19629 -0.16945 -0.04998 -0.03817 -0.02559 0.03601 0.04319 0.06521 0.07860 0.08299 0.09464 0.09962 0.10590 0.11520 0.12206 0.12870 0.13135 0.13368 0.13924 0.14503 0.14960 0.15172 0.16056 0.16166 0.16417 0.16847 0.17239 0.17488 0.17642 0.18636 0.19315 0.19870 0.20430 0.20822 0.21666 0.22243 0.22551 0.23188 0.23910 0.24652 0.25133 0.25301 0.25903 0.26932 0.27998 0.28619 0.28982 0.29591 0.31201 0.31578 0.32057 0.32812 0.34092 0.34472 0.34820 0.36012 0.36560 0.37087 0.38763 0.39713 0.40104 0.41466 0.41697 0.44006 0.44319 0.45792 0.47125 0.47294 0.48665 0.49323 0.50291 0.50456 0.51874 0.52253 0.52652 0.57140 0.58291 0.59099 0.59861 0.62265 0.63419 0.64183 0.66784 0.67419 0.70242 0.72191 0.74578 0.74980 0.77223 0.78012 0.79384 0.80148 0.81699 0.83311 0.84205 0.85994 0.87004 0.88069 0.88824 0.90016 0.93330 0.94905 0.96073 0.96981 0.97454 0.99016 0.99530 1.00138 1.01803 1.03247 1.04520 1.05020 1.06101 1.06746 1.09012 1.09739 1.10717 1.11666 1.13170 1.14891 1.16989 1.18089 1.19332 1.24625 1.26547 1.27217 1.27877 1.32075 1.38961 1.45734 1.49250 1.49884 1.68035 1.69372 1.70757 1.73993 22.36868 22.40853 22.43821 22.50099 22.52891 22.58806 22.59993 22.60800 22.62887 22.66731 22.68724 31.45429 31.47183 31.50545 41.50868 41.54093 41.55220 41.56026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.262415 -0.230210 -0.278025 -0.304947 -0.376624 -0.570672 -0.350746 -0.393258 -0.374212 -0.173177 -0.354047 -0.394945 0.185735 0.229732 -0.524453 -0.500557 0.291996 -0.762844 0.225400 0.235889 0.214896 0.200573 0.295192 0.181310 0.217226 0.383572 0.204419 0.181350 0.259813 0.249871 0.271644 0.258907 0.314267 0.234799 0.245025 0.241284 0.214284 0.259007 0.254938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N N C C C C C C C C C C C -0.262415 -0.230210 -0.278025 -0.304947 0.006948 -0.040121 -0.036479 0.068032 0.041258 0.122015 0.044489 -0.009176 0.185735 0.229732 -0.014770 0.220552 0.291996 -0.034616 0.00000 1.62759766e-02 9.91203191e-01 -1.90647518e-01 1.64272858e+02 6.09508649e+00 1.52592360e+02 4.62058943e+00 -8.55359608e+00 1.37133173e+02 -8.8110 -0.0003 0.0004 0.0005 6.6991 8.8658 13.5182 19.0352 36.2269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8850 18.7813 36.1412 51.3755 54.0400 57.8728 66.5493 68.2807 87.9946 97.5062 100.6507 109.6463 139.0224 139.2494 168.1355 191.8282 216.7072 221.0683 246.5118 260.4624 297.5485 328.0494 340.2186 352.9032 415.8504 427.8037 470.7585 529.9171 541.6286 581.0720 600.0739 604.5371 617.2304 655.0681 731.5571 740.9305 748.6930 760.9294 786.8145 824.7547 840.7765 888.4973 916.1516 940.2246 959.0499 972.1933 987.5754 1002.0546 1042.5086 1043.7453 1066.7148 1083.9019 1085.4228 1106.6012 1112.1567 1117.9181 1136.6328 1150.1707 1171.7738 1197.5590 1225.1628 1244.4395 1252.6222 1271.7598 1275.9853 1285.2815 1296.8447 1299.2730 1330.5979 1339.2713 1340.0723 1369.6247 1389.1618 1390.0711 1421.8717 1434.7517 1449.2398 1452.6148 1459.7686 1463.4431 1464.2737 1466.1823 1478.7869 1490.7709 1493.8925 1516.9718 1594.7130 1623.6629 1638.9759 1645.6786 2866.8778 2956.6325 2964.6024 2997.0299 2998.1857 3002.5232 3005.6749 3009.7638 3025.4932 3030.8621 3040.4719 3063.6143 3096.7242 3104.3548 3108.0219 3115.4019 3151.6178 3397.9615 3447.4806 3566.1433 3574.3026 5.1376 4.6350 4.4010 2.6298 2.6499 4.8398 1.4245 2.9650 3.3187 1.1884 2.9013 3.6318 3.6957 2.0332 3.6733 3.1243 6.2315 3.7340 1.3204 3.5873 3.6073 4.2623 2.8901 3.3856 3.4973 3.9688 3.0357 3.0661 1.6044 3.8132 3.7561 2.7073 1.2946 3.9092 1.8383 1.2140 1.6763 6.0692 1.4108 3.0125 3.1856 2.6611 1.8487 5.8486 2.1202 1.8914 2.2367 2.3602 2.5613 2.0566 2.3373 2.6009 2.7956 2.5543 1.2931 1.9313 4.5435 1.4504 1.9023 1.3621 1.4368 1.4494 1.2711 1.9380 1.6169 1.0723 1.3050 1.1687 1.4197 1.3395 1.4630 1.5372 1.4393 1.2393 1.1873 1.1479 1.0464 1.0503 1.0872 1.0931 1.0592 1.0775 1.0943 1.9149 1.0962 1.8614 5.8826 6.3621 1.0939 8.8479 1.0715 1.0635 1.0616 1.0609 1.0368 1.0831 1.0295 1.0975 1.0621 1.0829 1.1017 1.1037 1.0986 1.1003 1.1046 1.1022 1.1049 1.0809 1.0448 1.0787 1.0972 0.0005 0.0010 0.0034 0.0041 0.0046 0.0096 0.0037 0.0081 0.0151 0.0067 0.0173 0.0257 0.0421 0.0232 0.0612 0.0677 0.1724 0.1075 0.0473 0.1434 0.1882 0.2703 0.1971 0.2484 0.3563 0.4280 0.3964 0.5073 0.2773 0.7586 0.7969 0.5830 0.2906 0.9884 0.5796 0.3927 0.5536 2.0705 0.5146 1.2073 1.3268 1.2377 0.9142 3.0462 1.1490 1.0533 1.2853 1.3963 1.6401 1.3200 1.5670 1.8004 1.9405 1.8429 0.9423 1.4221 3.4584 1.1305 1.5389 1.1509 1.2707 1.3225 1.1751 1.8467 1.5510 1.0437 1.2931 1.1624 1.4809 1.4156 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