Gaussian 09 GINC-KIMIK2027 CBGUSER 000145073 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.08259999999996 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:5.3,6.3,9.1,10.1/rA:25OOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s2s4;s3s5;s10;s11;s6;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32665.inp" -scrdir="/scratch/" chk=000145073.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145073 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 8 9 6 10 7 11 10 11 7 8 14 9 15 16 17 18 19 12 13 20 21 22 23 24 25 1.4373 1.4374 1.4227 1.367 1.4228 1.367 1.2237 1.2236 1.5102 1.5169 1.0933 1.5174 1.0934 1.0938 1.0951 1.0938 1.095 1.4987 1.4987 1.0929 1.0929 1.0937 1.0929 1.0927 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 7 2 2 2 7 7 8 3 3 3 6 6 9 1 1 1 6 6 16 1 1 1 7 7 18 2 2 4 3 3 5 10 10 10 20 20 21 11 11 11 23 23 24 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 11 7 8 14 8 14 14 6 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 4 12 12 5 13 13 20 21 22 21 22 22 23 24 25 24 25 25 108.9059 115.7559 115.7601 110.0286 108.7534 108.389 102.4701 117.9297 108.8722 109.1062 109.7238 108.5799 102.4424 117.5845 109.1339 106.8245 108.6928 107.0943 113.3813 111.3502 109.2493 106.81 108.7015 107.1407 113.2467 111.3777 109.3228 126.1032 109.8444 124.0523 126.1006 109.8429 124.0565 109.7884 109.8096 109.3659 110.6572 108.5819 108.6053 109.7881 109.8183 109.3651 110.6566 108.5777 108.6024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 6 6 11 11 11 7 7 2 2 2 8 8 8 14 14 14 2 2 2 7 7 7 14 14 14 3 3 3 6 6 6 15 15 15 2 2 2 4 4 4 3 3 3 5 5 5 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 9 9 9 6 6 6 10 10 7 7 7 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 6 16 17 7 18 19 7 8 14 4 12 6 9 15 5 13 3 9 15 3 9 15 3 9 15 1 16 17 1 16 17 1 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 23 24 25 23 24 25 -11.3143 -133.9974 108.0868 -11.4016 -133.9192 108.0482 66.2284 177.7272 -64.0537 0.0028 179.9803 65.6063 177.1015 -63.6979 0.0101 179.9767 -163.0164 80.7404 -38.8621 81.4479 -34.7953 -154.3979 -38.0363 -154.2795 86.118 -87.2153 32.4885 156.1746 29.2408 148.9446 -87.3693 154.8711 -85.4251 38.261 -86.5133 33.1118 156.8147 29.2839 148.909 -87.3881 154.627 -85.7479 37.9551 60.8437 -61.0334 179.8845 -119.1782 118.9447 -0.1375 60.8167 -61.065 179.8517 -119.2159 118.9024 -0.1809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4952 LenP2D= 17006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.29D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00373 0.00462 0.00570 0.00694 0.00785 0.02096 0.02379 0.02859 0.03686 0.04336 0.04526 0.04580 0.05210 0.05587 0.05969 0.06139 0.06256 0.06589 0.07197 0.07299 0.07359 0.07552 0.07615 0.10647 0.11097 0.11175 0.11421 0.12780 0.14016 0.15994 0.16001 0.16022 0.16158 0.16568 0.16586 0.18947 0.21836 0.22869 0.24938 0.25003 0.25063 0.25308 0.28039 0.28963 0.29865 0.31858 0.32512 0.33955 0.34199 0.34275 0.34312 0.34359 0.34380 0.34423 0.34428 0.34484 0.34515 0.34555 0.34855 0.37072 0.38348 0.38827 0.39694 0.42150 0.51528 0.53313 0.88731 0.93721 RFO step: Lambda=-1.64849703D-08. 1 2 3 0.00130037 0.00000166 0.00000000 0.00000163 0.00000030 0.00000030 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 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 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 2.80313 2.80259 2.81931 2.65922 2.81906 2.65919 2.36220 2.36221 2.90630 2.90732 2.08084 2.90679 2.08087 2.08256 2.09169 2.08232 2.09198 2.85494 2.85491 2.08228 2.08850 2.07797 2.08231 2.08848 2.07796 1.89383 2.02302 2.02303 1.82562 1.94583 1.91505 1.79925 1.99169 1.97878 1.82584 1.94613 1.91522 1.79838 1.99178 1.97885 1.85924 1.90141 1.90568 1.96777 1.91343 1.91479 1.85845 1.90039 1.90722 1.96908 1.91217 1.91503 2.14020 1.92592 2.21700 2.14022 1.92591 2.21699 1.93364 1.91151 1.91442 1.87589 1.92743 1.90026 1.93356 1.91155 1.91442 1.87582 1.92736 1.90043 -0.18851 -2.31580 1.87648 -0.20337 -2.33120 1.86049 2.89785 -1.45264 0.75433 -0.02100 3.10877 2.89744 -1.45381 0.75359 -0.02108 3.10887 -2.81916 1.42731 -0.72584 1.42736 -0.60935 -2.76251 -0.72625 -2.76297 1.36707 -1.44832 0.63636 2.77498 0.50113 2.58581 -1.55876 2.66328 -1.53523 0.60339 -1.43931 0.64436 2.78328 0.51006 2.59372 -1.55054 2.67177 -1.52775 0.61118 0.74600 -1.32033 2.87832 -2.40805 1.80880 -0.27574 0.74836 -1.31787 2.88054 -2.40552 1.81144 -0.27334 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00008 0.00000 0.00016 -0.00020 0.00020 -0.00018 0.00008 0.00007 -0.00003 -0.00005 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 -0.00005 -0.00002 0.00004 -0.00006 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00008 -0.00006 -0.00001 0.00010 0.00006 -0.00004 -0.00003 -0.00008 0.00005 0.00004 0.00007 -0.00005 -0.00004 0.00010 0.00002 -0.00003 0.00001 0.00007 0.00004 -0.00008 -0.00008 0.00007 -0.00002 0.00002 0.00006 -0.00007 0.00003 0.00005 -0.00009 -0.00005 0.00016 -0.00011 -0.00004 -0.00014 0.00019 -0.00008 0.00019 -0.00012 -0.00002 -0.00013 0.00017 -0.00083 -0.00080 -0.00084 0.00088 0.00092 0.00097 -0.00052 -0.00058 -0.00060 0.00038 0.00054 -0.00014 -0.00012 -0.00012 0.00022 0.00044 -0.00005 -0.00002 -0.00016 0.00005 0.00008 -0.00005 -0.00007 -0.00005 -0.00018 0.00051 0.00043 0.00043 0.00045 0.00037 0.00038 0.00060 0.00052 0.00053 -0.00055 -0.00051 -0.00053 -0.00059 -0.00054 -0.00057 -0.00047 -0.00042 -0.00045 0.00306 0.00305 0.00278 0.00322 0.00321 0.00294 0.00305 0.00302 0.00276 0.00329 0.00325 0.00299 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00004 0.00009 0.00000 -0.00005 0.00006 0.00000 -0.00005 0.00002 0.00002 -0.00002 -0.00008 -0.00002 0.00008 0.00006 -0.00002 -0.00004 -0.00001 0.00009 0.00008 -0.00011 0.00000 0.00001 0.00010 -0.00006 -0.00008 0.00005 -0.00001 0.00005 0.00001 -0.00007 0.00001 0.00001 -0.00003 -0.00002 -0.00004 0.00005 -0.00002 0.00002 0.00001 0.00001 -0.00005 0.00004 -0.00004 0.00001 0.00002 -0.00067 -0.00073 -0.00078 0.00069 0.00074 0.00073 0.00030 0.00024 0.00030 -0.00027 -0.00024 -0.00035 -0.00029 -0.00040 0.00009 0.00002 0.00000 0.00005 -0.00001 -0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00003 0.00043 0.00044 0.00041 0.00037 0.00038 0.00035 0.00037 0.00038 0.00035 -0.00043 -0.00035 -0.00039 -0.00043 -0.00036 -0.00040 -0.00032 -0.00025 -0.00028 -0.00004 0.00002 -0.00001 0.00000 0.00006 0.00003 -0.00001 0.00007 0.00004 -0.00008 -0.00001 -0.00003 -0.00010 0.00002 0.00017 -0.00023 0.00019 -0.00021 0.00009 0.00008 -0.00002 -0.00006 -0.00002 0.00003 -0.00002 -0.00003 0.00004 0.00003 -0.00002 0.00002 0.00003 0.00004 -0.00004 -0.00001 0.00004 -0.00004 -0.00001 0.00005 0.00009 0.00003 -0.00007 -0.00002 -0.00006 -0.00007 0.00012 0.00008 -0.00006 -0.00010 -0.00010 0.00013 0.00010 0.00004 -0.00009 -0.00005 0.00019 0.00009 -0.00014 0.00001 0.00007 0.00014 -0.00014 -0.00017 0.00012 -0.00003 0.00007 0.00007 -0.00014 0.00005 0.00007 -0.00011 -0.00007 0.00012 -0.00006 -0.00006 -0.00012 0.00021 -0.00007 0.00014 -0.00008 -0.00006 -0.00012 0.00020 -0.00150 -0.00153 -0.00161 0.00158 0.00166 0.00169 -0.00022 -0.00034 -0.00029 0.00011 0.00030 -0.00049 -0.00041 -0.00051 0.00031 0.00046 -0.00005 0.00003 -0.00016 0.00002 0.00011 -0.00009 -0.00010 -0.00001 -0.00021 0.00094 0.00087 0.00084 0.00082 0.00075 0.00073 0.00098 0.00091 0.00088 -0.00098 -0.00086 -0.00092 -0.00102 -0.00090 -0.00096 -0.00079 -0.00067 -0.00073 0.00302 0.00306 0.00277 0.00322 0.00326 0.00297 0.00305 0.00308 0.00281 0.00321 0.00324 0.00297 2.80303 2.80261 2.81948 2.65899 2.81924 2.65898 2.36229 2.36229 2.90628 2.90726 2.08082 2.90682 2.08085 2.08253 2.09172 2.08235 2.09196 2.85496 2.85495 2.08233 2.08846 2.07796 2.08236 2.08844 2.07796 1.89389 2.02311 2.02306 1.82556 1.94581 1.91499 1.79918 1.99181 1.97886 1.82578 1.94602 1.91512 1.79851 1.99188 1.97889 1.85915 1.90136 1.90587 1.96786 1.91329 1.91480 1.85852 1.90053 1.90708 1.96892 1.91230 1.91500 2.14026 1.92599 2.21686 2.14027 1.92597 2.21688 1.93357 1.91163 1.91436 1.87583 1.92731 1.90047 1.93349 1.91169 1.91435 1.87576 1.92725 1.90062 -0.19001 -2.31733 1.87487 -0.20179 -2.32955 1.86218 2.89763 -1.45298 0.75403 -0.02089 3.10907 2.89695 -1.45422 0.75308 -0.02077 3.10933 -2.81921 1.42734 -0.72601 1.42739 -0.60924 -2.76259 -0.72635 -2.76298 1.36686 -1.44738 0.63723 2.77582 0.50195 2.58656 -1.55804 2.66425 -1.53433 0.60426 -1.44029 0.64350 2.78236 0.50904 2.59282 -1.55150 2.67098 -1.52842 0.61044 0.74902 -1.31727 2.88109 -2.40484 1.81206 -0.27277 0.75141 -1.31478 2.88335 -2.40231 1.81468 -0.27037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.005768 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.269076e-08 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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 8 9 6 10 7 11 10 11 7 8 14 9 15 16 17 18 19 12 13 20 21 22 23 24 25 1.4834 1.4831 1.4919 1.4072 1.4918 1.4072 1.25 1.25 1.5379 1.5385 1.1011 1.5382 1.1012 1.102 1.1069 1.1019 1.107 1.5108 1.5108 1.1019 1.1052 1.0996 1.1019 1.1052 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 7 2 2 2 7 7 8 3 3 3 6 6 9 1 1 1 6 6 16 1 1 1 7 7 18 2 2 4 3 3 5 10 10 10 20 20 21 11 11 11 23 23 24 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 11 7 8 14 8 14 14 6 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 4 12 12 5 13 13 20 21 22 21 22 22 23 24 25 24 25 25 108.5087 115.9104 115.911 104.6005 111.4881 109.7244 103.0893 114.1155 113.3758 104.6129 111.5048 109.7343 103.0399 114.1206 113.3797 106.5269 108.9429 109.1877 112.7447 109.6314 109.7096 106.4811 108.8845 109.2754 112.8202 109.5595 109.7232 122.6242 110.347 127.0248 122.6258 110.3462 127.0241 110.7893 109.5215 109.688 107.4809 110.4338 108.8768 110.785 109.524 109.6884 107.4768 110.4298 108.8865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 6 6 11 11 11 7 7 2 2 2 8 8 8 14 14 14 2 2 2 7 7 7 14 14 14 3 3 3 6 6 6 15 15 15 2 2 2 4 4 4 3 3 3 5 5 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 8 8 8 9 9 9 6 6 6 10 10 7 7 7 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 6 16 17 7 18 19 7 8 14 4 12 6 9 15 5 13 3 9 15 3 9 15 3 9 15 1 16 17 1 16 17 1 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 23 24 25 23 24 -10.8006 -132.6858 107.5143 -11.6523 -133.5681 106.5982 166.0344 -83.23 43.2198 -1.2034 178.1195 166.011 -83.297 43.1776 -1.2076 178.1251 -161.5261 81.7787 -41.5878 81.7818 -34.9134 -158.2799 -41.6111 -158.3063 78.3272 -82.9826 36.4607 158.9944 28.7125 148.1557 -89.3105 152.5944 -87.9623 34.5714 -82.4664 36.9189 159.4702 29.2242 148.6095 -88.8393 153.0812 -87.5335 35.0178 42.7429 -75.6493 164.9154 -137.9714 103.6364 -15.7989 42.878 -75.5082 165.0429 -137.8259 103.7879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08259999999996 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:5.3,6.3,9.1,10.1/rA:25OOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s2s4;s3s5;s10;s11;s6;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.039935 0.000000 3.047343 3.619196 0.000000 4.789888 2.310283 3.774890 0.000000 4.785194 3.755263 2.310237 2.773945 0.000000 2.372534 1.422729 2.389884 2.722045 2.896802 0.000000 2.372735 2.403465 1.422752 2.921811 2.722114 1.510209 0.000000 1.437315 2.390135 2.952060 4.212593 4.101989 1.516885 2.360293 0.000000 1.437352 2.957656 2.404951 4.118737 4.216391 2.360212 1.517368 2.338939 0.000000 4.229072 1.366979 4.075055 1.223699 3.590559 2.362838 2.922611 3.658548 3.780107 0.000000 4.230906 4.062101 1.367036 3.600320 1.223619 2.899491 2.362960 3.766523 3.669365 4.218952 0.000000 5.184102 2.346412 5.512923 2.407774 5.042215 3.669035 4.259153 4.719613 4.815606 1.498697 5.713072 0.000000 5.190636 5.498123 2.346469 5.050485 2.407789 4.235983 3.669148 4.802077 4.735967 5.711505 1.498737 7.206650 0.000000 3.281555 2.049616 2.623918 2.738698 2.375528 1.093321 2.241168 2.137560 3.350603 2.655519 2.616347 4.012250 3.872935 0.000000 3.283234 2.641509 2.052118 2.404432 2.736150 2.237327 1.093434 3.349103 2.141416 2.647136 2.655876 3.908044 4.014019 2.852989 0.000000 2.066428 2.518215 4.024825 4.648201 4.926091 2.194164 3.302139 1.093841 3.155759 3.867897 4.746794 4.653783 5.802170 2.687732 4.180600 0.000000 2.047048 3.316637 2.900735 4.847774 4.096011 2.170175 2.846342 1.095082 2.962895 4.483885 3.585533 5.655248 4.329476 2.367031 3.916573 1.784798 0.000000 2.066558 4.031286 2.539717 4.949867 4.662257 3.301008 2.192952 3.155383 1.093828 4.765083 3.889549 5.821397 4.684362 4.181450 2.692174 4.031870 3.514912 0.000000 2.047585 2.908731 3.329839 4.106775 4.846068 2.846663 2.170853 2.963011 1.094962 3.597660 4.491409 4.344531 5.669655 3.918015 2.370847 3.515844 3.802915 1.785501 0.000000 4.996322 2.619926 5.727214 3.102314 5.652453 3.965014 4.359995 4.816707 4.585051 2.132943 6.154299 1.092866 7.649217 4.553957 3.993895 4.725186 5.846500 5.549840 3.898284 0.000000 5.494112 2.621697 6.074127 3.101351 5.527011 3.966232 4.866616 4.839897 5.394753 2.133198 6.229068 1.092850 7.693961 4.170287 4.706818 4.551467 5.739110 6.456894 4.994244 1.797594 0.000000 6.127365 3.283145 6.075392 2.546650 5.307623 4.479297 4.908063 5.671963 5.600662 2.128240 6.114060 1.093722 7.584641 4.704105 4.362725 5.685982 6.558238 6.540708 5.120522 1.775490 1.775738 0.000000 5.002642 5.708604 2.619777 5.658260 3.102537 4.337613 3.964974 4.570999 4.832197 6.148434 2.133008 7.641983 1.092910 3.958813 4.555515 5.529528 3.881778 4.754527 5.859919 8.060499 8.025679 8.139382 0.000000 5.506511 6.068222 2.622058 5.542494 3.101145 4.847151 3.966568 5.385920 4.861583 6.237577 2.133252 7.707690 1.092728 4.675527 4.173877 6.444473 4.981176 4.588093 5.761438 8.048094 8.306317 8.046155 1.797523 0.000000 6.130881 6.054964 3.283320 5.309701 2.546750 4.882232 4.479535 5.583911 5.686203 6.105703 2.128363 7.576985 1.093853 4.324796 4.705098 6.515926 5.104366 5.715273 6.569500 8.139274 8.024099 7.846973 1.775586 1.775713 0.000000 1.0743455 0.6744327 0.4718571 -10.03075 -10.03023 -9.97409 -9.97330 -9.94868 -9.94784 -9.90289 -9.90257 -1.04789 -1.03882 -0.97179 -0.95585 -0.95139 -0.75597 -0.71768 -0.68461 -0.67786 -0.60242 -0.56162 -0.54521 -0.53048 -0.48911 -0.44758 -0.44478 -0.43044 -0.42965 -0.42305 -0.41245 -0.40646 -0.39051 -0.38436 -0.37607 -0.36432 -0.35769 -0.35531 -0.34275 -0.34137 -0.31507 -0.31184 -0.28644 -0.27209 -0.25997 -0.23731 -0.21671 -0.20267 -0.04426 -0.03998 0.03229 0.05861 0.08984 0.09112 0.09608 0.10689 0.12175 0.12260 0.13540 0.13595 0.14328 0.14852 0.16433 0.16638 0.16816 0.17967 0.18329 0.18365 0.19713 0.20505 0.21697 0.21820 0.23622 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13230 0.85944 0.94456 0.87056 1.36856 1.14163 0.93674 0.46656 0.35943 0.12995 1.13230 0.85932 0.94691 0.88143 1.07876 1.14260 1.24191 0.24333 0.27840 0.42192 1.13230 0.85933 0.94660 0.88155 1.08209 1.14054 1.24109 0.24626 0.27623 0.42076 1.13251 0.85914 0.97775 0.84998 1.24908 1.12050 1.02329 0.32103 0.29455 0.36242 1.13251 0.85914 0.97775 0.85028 1.24623 1.12254 1.02421 0.31788 0.29546 0.36372 1.17432 0.81400 0.75149 0.52869 0.71968 0.96202 0.92721 0.02525 0.10148 0.11805 1.17432 0.81400 0.75128 0.52819 0.71969 0.96109 0.92806 0.02544 0.10032 0.11775 1.17434 0.81410 0.74750 0.60972 0.98704 0.81833 0.82173 0.21496 0.08133 0.08006 1.17434 0.81410 0.74752 0.60957 0.98654 0.82118 0.81937 0.21426 0.08295 0.07900 1.17456 0.81400 0.81227 0.19915 0.93591 0.79778 0.74203 0.03814 0.09776 0.13650 1.17456 0.81400 0.81227 0.19919 0.93614 0.79755 0.74213 0.03813 0.09704 0.13600 1.17413 0.81429 0.72787 0.70494 0.86621 0.95655 0.94280 0.14897 0.21838 0.21258 1.17413 0.81429 0.72784 0.70509 0.86644 0.95655 0.94257 0.14947 0.21824 0.21230 0.51530 0.16740 0.51521 0.16821 0.51539 0.24195 0.51903 0.27114 0.51538 0.24239 0.51886 0.27015 0.50824 0.24915 0.50772 0.24545 0.50806 0.24519 0.50822 0.24913 0.50775 0.24517 0.50799 0.24521 -0.0242 0.7975 -0.0036 0.7979 -62.6603 -93.8590 -69.1419 0.0995 1.0080 0.1986 12.5601 -18.6386 6.0785 0.0995 1.0080 0.1986 0.1659 -11.4433 0.1179 -0.2571 -22.3827 -0.1011 -0.0737 7.5578 0.1940 3.3834 -1664.3299 -1173.2455 -270.3248 0.4309 2.7259 -0.0297 1.1406 -13.6969 -0.2468 -459.9664 -336.2062 -193.2333 0.2765 -11.2130 0.0452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:5.3,6.3,9.1,10.1/rA:25OOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s2s4;s3s5;s10;s11;s6;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122800 0.000000 3.116138 3.656136 0.000000 4.541705 2.332259 4.983130 0.000000 4.537539 4.982667 2.332271 6.800640 0.000000 2.421912 1.491915 2.397565 2.748398 4.214994 0.000000 2.420734 2.397471 1.491780 4.215047 2.748361 1.537946 0.000000 1.483355 2.504861 2.971669 3.291794 4.935546 1.538489 2.409135 0.000000 1.483066 2.970485 2.504764 4.934048 3.292998 2.408089 1.538207 2.407602 0.000000 4.151613 1.407198 4.777940 1.250020 6.283107 2.457797 3.700783 3.217941 4.299790 0.000000 4.144964 4.777700 1.407182 6.283413 1.250030 3.700785 2.457675 4.301163 3.218570 5.980385 0.000000 5.159430 2.396048 6.015575 2.473729 7.192507 3.779710 4.766326 4.495752 5.177806 1.510771 7.097833 0.000000 5.150589 6.015445 2.396010 7.193052 2.473714 4.766357 3.779553 5.179104 4.496231 7.098012 1.510754 8.334214 0.000000 3.367972 2.132410 2.552229 2.508616 4.540672 1.101132 2.227466 2.218947 3.392097 2.628116 3.851409 4.068940 4.685632 0.000000 3.368647 2.551968 2.132432 4.540868 2.508203 2.227544 1.101151 3.392988 2.218758 3.851379 2.627912 4.685470 4.068796 2.748538 0.000000 2.115698 2.645010 4.048093 2.906979 5.977677 2.211894 3.348566 1.102041 3.224433 2.933850 5.388868 4.097392 6.266986 2.783612 4.216156 0.000000 2.122444 3.428175 2.889033 3.809031 5.074436 2.176320 2.897380 1.106874 3.054243 4.022204 4.209619 5.411062 4.777244 2.425434 3.952866 1.806223 0.000000 2.114608 4.046725 2.648813 5.978231 2.907585 3.350005 2.212480 3.228941 1.101917 5.387942 2.936976 6.264422 4.101973 4.218520 2.781546 4.111968 3.619273 0.000000 2.123429 2.880838 3.428792 5.065192 3.815611 2.891102 2.175263 3.047942 1.107031 4.200484 4.026289 4.768332 5.414727 3.947250 2.426003 3.605154 3.907336 1.806400 0.000000 5.446042 2.554073 5.993896 3.260573 6.832858 4.008958 4.686560 4.957278 5.159484 2.162944 6.909535 1.101897 8.225117 4.340365 4.357831 4.762093 5.904365 6.190849 4.628315 0.000000 5.008584 2.785406 6.416144 3.082661 7.566944 4.151653 5.083449 4.549687 5.166873 2.149361 7.511608 1.105188 8.789516 4.648765 5.106716 4.001235 5.543998 6.238274 4.637996 1.779675 0.000000 6.102497 3.327157 6.840297 2.648984 8.109170 4.585653 5.691458 5.284965 6.205003 2.147310 7.953188 1.099616 9.116944 4.671722 5.609637 4.792336 6.103240 7.297704 5.851179 1.808142 1.793591 0.000000 5.438501 5.994346 2.554820 6.834237 3.259993 4.687364 4.009320 5.161880 4.958335 6.910370 2.162888 8.225644 1.101913 4.358674 4.340313 6.195730 4.637221 4.767904 5.907045 8.189811 8.770317 8.906367 0.000000 4.997388 6.414983 2.784219 7.565853 3.083537 5.082181 4.150690 5.166774 4.549673 7.510490 2.149369 8.788423 1.105174 5.105402 4.648120 6.239781 4.645759 4.006868 5.547339 8.768741 9.138014 9.601831 1.779630 0.000000 6.093736 6.840536 3.327358 8.110437 2.648711 5.691865 4.585675 6.206321 5.285213 7.953929 2.147297 9.117454 1.099612 5.610458 4.671934 7.299879 5.860155 4.795186 6.107764 8.906413 9.603342 9.905067 1.808108 1.793684 0.000000 1.5250401 0.3880280 0.3736729 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4838 LenP2D= 16405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.12D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -686.993967475494 -687.079080060927 -0.085112585433 -687.143134110823 -0.064054049896 -686.740834209251 0.402299901571 -687.279621806091 -0.538787596840 -687.306142070175 -0.026520264084 -687.307587653956 -0.001445583780 -687.307637793005 -0.000050139049 -687.307652850577 -0.000015057573 -687.307562754199 0.000090096378 -687.307562951603 -0.000000197404 -687.307562916423 0.000000035180 -687.307563054703 -0.000000138280 -687.307563071978 -0.000000017276 -687.307563072230 -0.000000000252 -687.307563072267 -0.000000000036 -687.307563072312 -0.000000000045 -687.307563072 17 6.854639131039e+02 -3.377633672786e+03 1.121735608717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.53298106e-03 3.13750563e-01 -1.43214289e-03 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 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000101034 0.030333565 0.000000376 0.021267254 0.017736912 -0.003090972 -0.021657311 0.019292555 0.004615473 -0.023735403 -0.023599709 0.006980165 0.023678462 -0.023830603 -0.006166942 -0.010986010 0.004513035 -0.028176517 0.013667310 0.002214717 0.025776191 -0.000467274 0.005425317 -0.010644900 -0.001573850 0.004852865 0.010171591 0.039752742 -0.006539542 0.003865981 -0.039895001 -0.006968667 -0.004095627 0.004196054 -0.005080650 0.002081204 -0.004051038 -0.005088741 -0.002273967 -0.006039369 -0.009222303 0.004001029 0.005811753 -0.009032641 -0.003251796 0.005799850 -0.001052505 -0.004262957 -0.006142079 -0.004275743 -0.007801259 -0.005719974 -0.000605438 0.004448877 0.006046087 -0.004495926 0.007907893 0.005155972 0.006918549 0.000611533 0.005493243 0.004772581 -0.004262968 0.000327392 -0.003985428 0.001424387 -0.005197583 0.006866150 -0.000711783 -0.005594894 0.004775125 0.004225732 -0.000237366 -0.003923476 -0.001370743 0.039895001 0.012264768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.339643686918 -687.339679103770 -0.000035416852 -687.339678735961 0.000000367809 -687.339679151901 -0.000000415940 -687.339679155828 -0.000000003927 -687.339679156390 -0.000000000562 -687.339679156413 -0.000000000023 -687.339679156419 -0.000000000006 -687.339679156 8 6.843020171414e+02 -3.277626184245e+03 1.072412922340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.818818 -18.818743 -18.773916 -18.773850 -18.764544 -10.043783 -10.043716 -9.981648 -9.981542 -9.952243 -9.952224 -9.918045 -9.917971 -1.023185 -1.018924 -0.953592 -0.941896 -0.931173 -0.748944 -0.707716 -0.683302 -0.679001 -0.584900 -0.573458 -0.528041 -0.502840 -0.478202 -0.452608 -0.439740 -0.437559 -0.434270 -0.415162 -0.415000 -0.409186 -0.389554 -0.385498 -0.372378 -0.372228 -0.360960 -0.348163 -0.343792 -0.336570 -0.322188 -0.310644 -0.294198 -0.275419 -0.258638 -0.242388 -0.238950 -0.204993 -0.059764 -0.057460 0.012599 0.049603 0.078986 0.082046 0.086417 0.091273 0.105837 0.114475 0.121670 0.126067 0.127022 0.131502 0.145650 0.154045 0.160338 0.162004 0.169717 0.172201 0.181708 0.194229 0.208495 0.214588 0.225588 0.234163 0.242983 0.253126 0.254068 0.256654 0.261560 0.282198 0.287868 0.304518 0.317128 0.325293 0.350172 0.361415 0.364513 0.377278 0.383238 0.395854 0.418547 0.433647 0.445990 0.452195 0.484110 0.490547 0.493242 0.546016 0.571862 0.576041 0.618975 0.642789 0.651492 0.688046 0.696707 0.725869 0.794648 0.829436 0.838402 0.840686 0.840820 0.865441 0.873794 0.900266 0.905213 0.919016 0.941427 0.987149 1.002680 1.019674 1.042291 1.056711 1.062501 1.079696 1.083198 1.114064 1.154529 1.156895 1.170940 1.184050 1.222966 1.280067 1.304897 1.323871 1.631249 1.638645 1.710356 1.720686 1.760799 22.355636 22.360461 22.414029 22.561048 22.572856 22.595085 22.597977 22.612550 41.494562 41.496786 41.509781 41.512237 41.527541 29.115705 29.115707 29.117115 29.117116 29.118195 15.958150 15.958154 15.958350 15.957082 15.957215 15.958901 15.954781 15.954780 2.442101 2.497224 2.562863 2.840132 2.629395 1.800134 1.548588 1.580250 1.565568 1.839535 1.691095 1.497705 1.859112 1.215112 1.672804 1.600748 1.365668 1.732303 1.706846 1.403025 1.512895 1.655410 1.377152 1.455480 1.323891 1.443373 1.435569 1.611022 1.646876 2.201442 2.082139 2.343815 2.312469 2.341621 2.435047 2.450920 2.230430 2.244872 2.284731 2.445285 2.016020 1.646551 1.786498 1.959443 1.425151 1.168083 1.521609 1.355551 1.249117 1.298813 1.229682 1.826020 1.357431 1.354417 1.250905 1.317209 1.864205 1.586177 1.497394 1.735683 1.639320 1.724965 1.547206 1.282972 1.348697 1.623178 1.455321 1.364731 1.453233 1.801828 1.523964 2.182185 2.184291 1.977594 2.263063 2.212222 2.086727 2.578572 1.602157 1.718826 2.087744 2.356569 1.544719 2.177337 3.256165 2.756209 1.811567 2.307578 2.388519 2.697083 2.331000 2.404053 2.734801 2.698388 2.461325 2.728812 2.649524 2.719749 2.901689 2.913563 2.781586 2.893026 2.892008 2.906280 2.803794 2.886362 2.792509 3.013756 2.938829 2.744972 2.721098 2.727763 2.700983 2.681970 2.773599 2.737940 2.665234 2.972112 2.832953 2.880248 2.874935 2.974425 3.131284 5.117527 5.095814 5.133565 4.990208 5.355785 57.405193 57.404901 57.411790 57.413388 57.392051 57.383880 57.387472 57.374020 105.850875 105.848625 105.844804 105.844099 105.844870 6.843020171414D+02 PT4179.100S 2017-07-21T21:30:19.000+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 23 24 25 O O O O O C C C C C C C C H H H H H H H H H H H H -0.209744 -0.226889 -0.226743 -0.190259 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13242 0.85934 0.95133 0.89541 1.31448 1.11404 0.96955 0.43855 0.37298 0.19007 1.13242 0.85926 0.95140 0.90374 0.98373 1.24425 1.18346 0.17565 0.45248 0.38664 1.13242 0.85926 0.95140 0.90376 0.98420 1.24389 1.18340 0.17608 0.45207 0.38635 1.13254 0.85915 0.97721 0.85893 1.29578 1.02653 1.05226 0.43703 0.38194 0.21942 1.13254 0.85915 0.97721 0.85892 1.29530 1.02696 1.05232 0.43693 0.38222 0.21933 1.17447 0.81395 0.75036 0.58284 0.71477 0.94372 0.88885 0.00538 0.14446 0.09306 1.17446 0.81395 0.75039 0.58261 0.71501 0.94310 0.88936 0.00572 0.14256 0.09391 1.17442 0.81416 0.74908 0.60547 0.96235 0.80241 0.82437 0.20963 0.07884 0.08295 1.17442 0.81416 0.74908 0.60568 0.96372 0.80296 0.82257 0.21069 0.07879 0.08230 1.17470 0.81403 0.81534 0.21995 0.85289 0.71483 0.85200 0.04478 0.15742 0.05672 1.17470 0.81403 0.81534 0.21992 0.85280 0.71495 0.85197 0.04479 0.15728 0.05665 1.17416 0.81433 0.72677 0.71847 0.87989 0.93939 0.92905 0.16045 0.21449 0.19801 1.17416 0.81433 0.72677 0.71849 0.87991 0.93929 0.92914 0.16048 0.21440 0.19808 0.50833 0.20163 0.50829 0.20189 0.51267 0.24469 0.51177 0.26741 0.51267 0.24411 0.51173 0.26787 0.50373 0.24593 0.50159 0.24503 0.50466 0.24659 0.50372 0.24597 0.50159 0.24496 0.50466 0.24663 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 O O O O O C C C C C C C C H H H H H H H H H H H H -0.238179 -0.273056 -0.272841 -0.240784 -0.240877 -0.111844 -0.111073 -0.303680 -0.304381 0.297348 0.297560 -0.755021 -0.755061 0.290041 0.289815 0.242646 0.220817 0.243218 0.220401 0.250341 0.253384 0.248755 0.250309 0.253455 0.248707 0.00000 5.73935375e-03 -4.82688863e-01 2.38662763e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0146 -1.2269 0.0061 1.2270 -62.0107 -81.6885 -85.4839 0.0909 12.3180 0.0330 14.3837 -5.2941 -9.0896 0.0909 12.3180 0.0330 0.1146 -40.9780 0.5999 0.0820 -8.9213 0.2686 -0.0184 11.0187 0.3414 -14.9537 -2459.9188 -612.2208 -595.1896 -0.5026 351.2054 -0.8420 1.0251 347.6184 0.4415 -542.4020 -684.4608 -169.3408 0.1222 84.1891 -0.4121 0 -687.3396792 4.27E-9 1.683E-5 10.6939134,-3.9360516,-6.7578617,0.0675872,9.1581216,0.0245423 C01 [X(C8H12O5)] 0.0057394 -0.4826889 0.0023866 @ 0.000039450 -0.000011817 0.000000676 0.000036479 -0.000015801 -0.000015906 -0.000042935 -0.000012852 0.000016931 0.000008406 -0.000007802 -0.000037051 -0.000004510 -0.000003572 0.000032753 -0.000031944 0.000000824 -0.000018111 0.000031568 0.000001970 0.000010612 -0.000012319 0.000021689 0.000011558 -0.000004900 0.000006830 0.000004387 -0.000030100 0.000014711 0.000057694 0.000031839 0.000010092 -0.000051895 0.000006641 -0.000009599 -0.000013445 -0.000008645 -0.000007545 0.000011459 0.000008061 0.000002776 0.000001206 -0.000003374 0.000001231 -0.000003386 -0.000007314 0.000002755 -0.000003769 -0.000006571 -0.000009265 -0.000002244 -0.000006573 -0.000008795 0.000001288 -0.000003062 0.000008657 0.000000421 0.000000489 0.000004610 -0.000000189 -0.000002140 0.000001212 0.000000562 -0.000001952 0.000000314 -0.000005698 -0.000001238 0.000005721 -0.000001728 0.000002000 0.000002201 -0.000001016 0.000002644 0.000001455 0.000004891 176.08259999999996 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:5.3,6.3,9.1,10.1/rA:25OOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s2s4;s3s5;s10;s11;s6;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000145073 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:5.3,6.3,9.1,10.1/rA:25OOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s2s4;s3s5;s10;s11;s6;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18411.inp" -scrdir="/scratch/" chk=000145073-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145073 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000216 0.000051 0.087961 0.034618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.186552e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.5715522178 154 360 154 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 176.08259999999996 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:5.3,6.3,9.1,10.1/rA:25OOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s2s4;s3s5;s10;s11;s6;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122800 0.000000 3.116138 3.656136 0.000000 4.541706 2.332259 4.983129 0.000000 4.537540 4.982668 2.332271 6.800640 0.000000 2.421912 1.491915 2.397565 2.748398 4.214994 0.000000 2.420734 2.397471 1.491780 4.215046 2.748361 1.537946 0.000000 1.483355 2.504861 2.971670 3.291794 4.935547 1.538489 2.409136 0.000000 1.483066 2.970485 2.504764 4.934048 3.292998 2.408089 1.538208 2.407603 0.000000 4.151613 1.407199 4.777940 1.250020 6.283107 2.457797 3.700783 3.217941 4.299790 0.000000 4.144964 4.777700 1.407181 6.283412 1.250030 3.700785 2.457675 4.301163 3.218570 5.980384 0.000000 5.159429 2.396049 6.015575 2.473728 7.192508 3.779710 4.766326 4.495751 5.177806 1.510771 7.097833 0.000000 5.150590 6.015445 2.396010 7.193052 2.473714 4.766357 3.779553 5.179105 4.496231 7.098013 1.510755 8.334214 0.000000 3.367972 2.132410 2.552229 2.508615 4.540672 1.101132 2.227466 2.218948 3.392097 2.628116 3.851409 4.068940 4.685632 0.000000 3.368647 2.551967 2.132432 4.540867 2.508203 2.227543 1.101150 3.392988 2.218758 3.851379 2.627912 4.685470 4.068796 2.748537 0.000000 2.115698 2.645009 4.048092 2.906979 5.977676 2.211894 3.348565 1.102040 3.224433 2.933850 5.388867 4.097391 6.266985 2.783611 4.216155 0.000000 2.122445 3.428175 2.889033 3.809031 5.074436 2.176320 2.897380 1.106874 3.054244 4.022204 4.209619 5.411061 4.777244 2.425434 3.952865 1.806222 0.000000 2.114609 4.046725 2.648813 5.978231 2.907585 3.350005 2.212480 3.228942 1.101917 5.387942 2.936976 6.264422 4.101973 4.218521 2.781546 4.111967 3.619274 0.000000 2.123428 2.880837 3.428792 5.065191 3.815612 2.891102 2.175263 3.047941 1.107030 4.200483 4.026289 4.768332 5.414727 3.947249 2.426003 3.605153 3.907336 1.806400 0.000000 5.446042 2.554073 5.993896 3.260573 6.832858 4.008958 4.686559 4.957278 5.159484 2.162944 6.909535 1.101898 8.225117 4.340364 4.357831 4.762093 5.904365 6.190849 4.628315 0.000000 5.008584 2.785406 6.416144 3.082661 7.566945 4.151653 5.083449 4.549688 5.166874 2.149361 7.511608 1.105187 8.789517 4.648765 5.106717 4.001236 5.543998 6.238274 4.637996 1.779675 0.000000 6.102497 3.327157 6.840297 2.648984 8.109171 4.585653 5.691458 5.284965 6.205003 2.147310 7.953188 1.099615 9.116944 4.671722 5.609637 4.792336 6.103240 7.297704 5.851178 1.808141 1.793589 0.000000 5.438502 5.994347 2.554821 6.834237 3.259993 4.687364 4.009321 5.161880 4.958336 6.910371 2.162888 8.225645 1.101913 4.358675 4.340313 6.195730 4.637222 4.767904 5.907046 8.189811 8.770318 8.906368 0.000000 4.997388 6.414984 2.784220 7.565853 3.083537 5.082181 4.150691 5.166775 4.549674 7.510490 2.149369 8.788423 1.105174 5.105402 4.648120 6.239781 4.645760 4.006869 5.547340 8.768741 9.138015 9.601832 1.779631 0.000000 6.093737 6.840537 3.327358 8.110437 2.648711 5.691865 4.585675 6.206322 5.285214 7.953930 2.147298 9.117455 1.099612 5.610458 4.671935 7.299879 5.860155 4.795186 6.107764 8.906413 9.603343 9.905067 1.808107 1.793684 0.000000 C8H12O5 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 0 176.08259999999996 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:5.3,6.3,9.1,10.1/rA:25OOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s7;s2s4;s3s5;s10;s11;s6;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5250400 0.3880280 0.3736729 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= 5253 NPrTT= 26874 LenC2= 4838 LenP2D= 16405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.12D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -687.042981762794 -687.120991761011 -0.078009998217 -687.170730351160 -0.049738590149 -686.788177072953 0.382553278207 -687.314273049107 -0.526095976154 -687.338021977840 -0.023748928734 -687.339528005102 -0.001506027262 -687.339580686954 -0.000052681852 -687.339596430245 -0.000015743290 -687.339650025754 -0.000053595509 -687.339649948463 0.000000077291 -687.339650168411 -0.000000219948 -687.339650213686 -0.000000045275 -687.339650235799 -0.000000022113 -687.339650236355 -0.000000000555 -687.339650236361 -0.000000000006 -687.339650236378 -0.000000000017 -687.339650236 17 6.843023293160e+02 -3.277626676247e+03 1.072413144477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097413. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.67D-15 1.28D-09 XBig12= 1.28D+02 4.00D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.67D-15 1.28D-09 XBig12= 3.83D+01 1.04D+00. 75 vectors produced by pass 2 Test12= 6.67D-15 1.28D-09 XBig12= 1.34D-01 4.68D-02. 75 vectors produced by pass 3 Test12= 6.67D-15 1.28D-09 XBig12= 3.13D-05 6.69D-04. 50 vectors produced by pass 4 Test12= 6.67D-15 1.28D-09 XBig12= 2.56D-09 5.83D-06. 4 vectors produced by pass 5 Test12= 6.67D-15 1.28D-09 XBig12= 9.54D-14 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.910 0.002 77.319 -0.531 0.084 96.854 170.776 -0.039 120.486 -19.524 0.322 196.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT943.300S 2017-07-21T21:34:29.000+02:00 -18.81881 -18.81873 -18.77391 -18.77385 -18.76454 -10.04377 -10.04371 -9.98164 -9.98153 -9.95224 -9.95222 -9.91804 -9.91797 -1.02318 -1.01892 -0.95359 -0.94189 -0.93117 -0.74895 -0.70771 -0.68330 -0.67900 -0.58490 -0.57346 -0.52804 -0.50284 -0.47820 -0.45260 -0.43974 -0.43755 -0.43426 -0.41516 -0.41500 -0.40918 -0.38955 -0.38550 -0.37238 -0.37223 -0.36096 -0.34817 -0.34379 -0.33657 -0.32218 -0.31064 -0.29420 -0.27542 -0.25863 -0.24239 -0.23895 -0.20500 -0.05976 -0.05746 0.01261 0.04961 0.07899 0.08206 0.08643 0.09128 0.10587 0.11449 0.12168 0.12607 0.12702 0.13152 0.14567 0.15405 0.16035 0.16202 0.16972 0.17221 0.18172 0.19424 0.20850 0.21459 0.22559 0.23417 0.24298 0.25313 0.25408 0.25667 0.26157 0.28224 0.28786 0.30460 0.31714 0.32531 0.35022 0.36143 0.36453 0.37731 0.38324 0.39595 0.41859 0.43367 0.44604 0.45229 0.48416 0.49056 0.49324 0.54603 0.57194 0.57604 0.61895 0.64279 0.65151 0.68805 0.69672 0.72592 0.79464 0.82945 0.83838 0.84069 0.84081 0.86544 0.87379 0.90028 0.90521 0.91903 0.94143 0.98715 1.00268 1.01966 1.04230 1.05672 1.06251 1.07970 1.08320 1.11404 1.15454 1.15691 1.17092 1.18405 1.22296 1.28008 1.30496 1.32389 1.63126 1.63866 1.71039 1.72069 1.76081 22.35565 22.36047 22.41404 22.56106 22.57287 22.59509 22.59798 22.61256 41.49457 41.49680 41.50978 41.51224 41.52754 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 O O O O O C C C C C C C C H H H H H H H H H H H H -0.238206 -0.273173 -0.272952 -0.240857 -0.240950 -0.111617 -0.110904 -0.303616 -0.304290 0.297478 0.297695 -0.755026 -0.755071 0.289967 0.289749 0.242574 0.220766 0.243143 0.220352 0.250334 0.253380 0.248760 0.250303 0.253451 0.248712 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.238206 -0.273173 -0.272952 -0.240857 -0.240950 0.178350 0.178844 0.159724 0.159205 0.297478 0.297695 -0.002553 -0.002604 0.00000 -4.58761943e-03 -4.82781251e-01 -5.11629247e-04 1.26909992e+02 1.68069664e-03 7.73190030e+01 -5.30599664e-01 8.41032779e-02 9.68537884e+01 -9.5016 -4.5477 -0.9882 -0.0005 0.0004 0.0008 25.4599 32.9629 33.3623 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 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 25.4320 32.9456 33.3324 45.7121 60.9250 68.3830 87.8533 129.6238 141.5571 195.7363 242.3946 250.3486 353.4244 357.2271 440.9364 489.1024 562.1888 563.5011 596.9675 627.8530 724.0866 752.1520 806.8267 818.8277 837.6333 874.5026 876.9413 939.8560 970.5826 994.5890 996.6627 1029.4082 1043.0044 1043.0495 1044.6205 1049.3807 1070.5069 1148.5744 1157.5957 1191.8273 1200.9808 1241.2906 1253.0039 1309.4863 1310.8719 1330.9575 1352.1929 1385.1592 1385.8648 1452.4430 1452.4518 1454.4672 1454.5916 1467.8343 1474.4930 1652.9676 1657.1595 2999.8056 3006.0980 3007.5429 3007.5554 3083.4348 3085.7449 3089.0024 3093.5405 3098.9016 3098.9437 3143.3650 3143.4034 8.9649 1.1331 1.1509 5.2852 2.7813 4.1519 4.2488 2.9621 3.0260 6.8131 4.5508 4.7983 3.2566 3.3352 3.4071 3.2543 3.2229 3.2529 4.8775 4.1939 6.4366 5.5330 3.3117 5.2760 4.3896 5.0347 2.7603 3.4862 2.9483 1.8184 1.9269 2.3893 1.6995 1.6521 2.1575 3.8669 1.3727 1.1953 1.3487 2.8872 3.5591 1.9021 1.4156 1.4569 1.2103 1.3109 1.4624 1.2381 1.2512 1.0567 1.0567 1.0526 1.0526 1.0827 1.0872 9.8484 9.7136 1.0620 1.0652 1.0379 1.0379 1.0926 1.1008 1.0967 1.0898 1.0954 1.0954 1.1018 1.1018 0.0034 0.0007 0.0008 0.0065 0.0061 0.0114 0.0193 0.0293 0.0357 0.1538 0.1575 0.1772 0.2397 0.2508 0.3903 0.4587 0.6002 0.6086 1.0241 0.9741 1.9883 1.8443 1.2702 2.0842 1.8146 2.2685 1.2507 1.8144 1.6364 1.0598 1.1277 1.4917 1.0893 1.0590 1.3872 2.5089 0.9269 0.9291 1.0648 2.4163 3.0245 1.7268 1.3095 1.4719 1.2254 1.3682 1.5755 1.3996 1.4158 1.3134 1.3135 1.3119 1.3122 1.3744 1.3927 15.8542 15.7166 5.6306 5.6713 5.5315 5.5315 6.1206 6.1757 6.1657 6.1450 6.1978 6.1978 6.4139 6.4141 1.1162 2.2968 1.6993 2.6888 4.3834 5.0588 5.7428 1.9971 2.4288 5.0751 1.4505 12.3249 9.4366 3.6057 19.3569 0.6537 2.8361 3.8490 0.8297 9.7029 16.8363 11.1712 5.5307 31.8706 11.5178 13.6943 26.4696 90.4264 0.4124 9.1122 144.2325 110.4584 18.8888 1.4932 0.2596 65.2355 4.7614 115.8584 0.0402 557.5331 54.3429 2.1333 30.6839 0.7856 10.8861 0.5529 4.8988 107.8605 0.0553 23.0848 25.4344 3.3511 39.0714 7.5069 7.8709 351.1842 11.8725 76.6990 0.7864 2.3390 0.7536 8.2627 1.1501 52.0249 5.9094 4.8798 9.2099 12.7440 3.9761 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.18 0.00 0.00 -0.17 -0.01 0.00 -0.17 0.01 -0.13 0.34 0.02 0.13 0.34 -0.03 0.00 -0.18 0.00 0.00 -0.18 0.00 0.02 -0.19 0.01 -0.02 -0.18 -0.01 -0.07 0.12 0.01 0.07 0.12 -0.01 -0.07 0.15 0.00 0.07 0.15 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.03 -0.18 0.04 0.04 -0.20 0.00 -0.03 -0.18 -0.04 -0.04 -0.19 0.00 -0.09 0.13 0.00 -0.04 0.16 0.00 -0.09 0.18 0.00 0.09 0.15 0.00 0.05 0.16 -0.02 0.09 0.17 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.03 0.06 0.01 0.01 0.04 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 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