Gaussian 09 GINC-KIMIK2109 CBGUSER 000158932 EM64L-G09RevD.01 1-Sep-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 264.1677999999999 0 1 AuxInfo=1/0/N:17,13,15,14,16,12,9,11,10,18,7,8,4,5,6,3,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1/rA:28SOOOO1O1OO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;;s1;s1;s1;;;;s3;s2s10;s9s10;s9;s11s13;s9;s15;s3;s7s8s16;s12;s13;s14;s15;s16;s17;s17;s17;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19759.inp" -scrdir="/scratch/" chk=000158932.chk nprocshared=8 mem=21GB #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 000158932 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 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 3 4 7 7 8 9 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 17 2 4 5 6 11 10 17 27 18 28 18 12 13 15 11 12 14 19 14 20 21 16 22 18 23 24 25 26 1.6439 1.6323 1.4514 1.4514 1.3623 1.3623 1.4263 0.9859 1.3535 0.981 1.2194 1.3949 1.3949 1.4543 1.3949 1.395 1.3948 1.0866 1.3948 1.0875 1.0867 1.3516 1.0881 1.4765 1.084 1.0946 1.0946 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 10 1 18 12 12 13 3 3 11 2 2 10 9 9 10 9 9 14 11 11 13 9 9 16 15 15 18 3 3 3 24 24 25 7 7 8 1 1 1 1 1 1 2 3 4 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 4 5 6 5 6 6 11 17 27 28 13 15 15 11 12 12 10 14 14 10 19 19 14 20 20 13 21 21 16 22 22 18 23 23 24 25 26 25 26 26 8 16 16 103.8552 109.0056 107.6277 107.8987 107.3648 119.9338 118.944 117.035 115.2748 111.9988 120.0033 120.0095 119.9872 120.5393 119.4625 119.9982 120.5455 119.4424 120.012 119.9895 122.1712 117.8271 120.0081 121.0551 118.9367 119.989 120.4286 119.5823 125.3217 115.4282 119.2464 120.0912 122.9426 116.9528 110.5038 110.5991 108.2514 110.1027 108.6727 108.6478 124.8348 108.7077 126.4575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 2 5 6 1 1 17 17 10 10 10 28 28 13 13 15 15 12 12 15 15 12 12 13 13 3 3 12 12 3 3 11 11 2 2 10 10 9 9 20 20 9 9 22 22 15 15 23 23 1 1 1 1 1 1 2 2 3 3 3 3 3 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 2 2 2 4 4 4 11 11 10 10 17 17 17 18 18 12 12 12 12 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 11 11 11 27 27 27 10 14 11 12 24 25 26 8 16 10 19 10 19 14 20 14 20 16 22 16 22 2 14 2 14 9 19 9 19 13 21 13 21 11 21 11 21 18 23 18 23 7 8 7 8 -174.8213 -60.0025 71.5433 -46.6185 -162.2218 67.2055 89.9339 -89.9977 89.9924 -90.0334 61.3664 -60.8129 -179.7359 -0.028 -179.9586 -0.0046 -178.7063 -179.9624 1.3359 -0.0014 -179.8817 179.9565 0.0761 19.9555 -160.7584 -160.0023 19.2838 0.0441 179.9754 -179.93 0.0013 -179.9697 -1.2124 0.0046 178.7619 179.9248 -0.2041 -0.0073 179.8638 0.0073 -179.8649 179.8902 0.018 179.5264 0.8981 0.2654 -178.3629 -179.4329 0.638 -0.7243 179.3465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 168 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7395 LenP2D= 23832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.24D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 96 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00219 0.00288 0.00467 0.00767 0.01077 0.01161 0.01961 0.01971 0.01993 0.02049 0.02121 0.02137 0.02191 0.02229 0.02269 0.02308 0.02723 0.03583 0.04435 0.04913 0.05717 0.08740 0.09958 0.10545 0.10974 0.11426 0.14191 0.14629 0.15288 0.15742 0.15930 0.15992 0.16011 0.16091 0.16583 0.18257 0.19307 0.20484 0.21173 0.21846 0.22353 0.22671 0.23015 0.24201 0.24945 0.25205 0.25318 0.26877 0.31850 0.34256 0.34412 0.34675 0.35023 0.35106 0.35172 0.35230 0.35262 0.35616 0.36738 0.38388 0.39697 0.40529 0.44048 0.44111 0.45770 0.48757 0.48886 0.50494 0.51181 0.53418 0.54541 0.55220 0.66789 0.83814 0.94116 1.18289 8.83125 RFO step: Lambda=-6.22200434D-07. 1 2 3 0.00209934 0.00000522 0.00000000 0.00000406 0.00000365 0.00000365 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 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 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 5.41117 3.48198 3.68598 3.02702 2.40699 2.74967 2.80444 1.89578 2.65565 1.88079 2.37491 2.60144 2.78459 2.78152 2.94382 2.85744 2.76113 2.06714 2.59688 2.07438 2.06852 2.58248 2.07908 2.79069 2.06768 2.08756 2.08543 2.08027 1.72310 1.27014 2.69757 1.72068 1.84646 1.68589 1.64013 2.07724 1.87975 1.90356 2.07690 2.15951 2.04625 1.94040 1.80661 2.01173 2.08117 2.14554 2.05639 2.14427 2.14343 1.99503 2.15020 2.04872 2.08423 2.11375 2.03854 2.12941 2.21660 2.03651 2.03004 2.09619 2.15329 2.03362 1.94756 1.93249 1.81040 1.91602 1.92137 1.93409 2.13097 1.93154 2.22067 -2.00371 -0.32211 0.86762 2.61384 1.32667 -0.40827 0.71051 -2.44542 -0.88679 -3.05657 1.17846 -0.96136 -3.03684 0.00058 -3.14009 -0.03534 3.07196 -3.14114 -0.03383 0.06200 -3.08865 -3.11308 0.01945 -0.19364 2.95764 2.98317 -0.14873 1.24779 -1.88019 -2.98675 0.16846 2.04515 -1.06482 -0.07744 3.09577 3.00205 -0.08220 -0.15370 3.04524 0.03818 3.11941 -3.09418 -0.01295 3.13509 -0.02111 -0.01616 3.11082 -3.13958 0.00299 0.01565 -3.12497 0.00017 -0.00007 0.00008 0.00006 0.00008 -0.00007 0.00004 -0.00002 -0.00003 0.00000 0.00003 -0.00005 0.00000 -0.00002 -0.00006 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00008 0.00032 0.00007 0.00001 0.00002 -0.00025 0.00088 0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00005 0.00016 -0.00012 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00008 0.00013 -0.00018 0.00007 0.00023 0.00014 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00004 -0.00007 0.00001 0.00001 0.00001 0.00001 0.00000 0.00006 0.00006 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00067 -0.00026 0.00042 0.00014 -0.00006 -0.00021 0.00025 -0.00006 0.00006 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00019 0.00022 -0.00006 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00008 -0.00005 -0.00145 0.00025 0.00118 -0.00036 0.00010 -0.00043 -0.00015 0.00026 -0.00006 -0.00002 -0.00002 -0.00010 0.00011 0.00017 -0.00016 0.00016 -0.00046 0.00047 -0.00001 -0.00012 0.00019 -0.00009 0.00020 -0.00009 -0.00011 -0.00003 0.00013 -0.00008 -0.00021 0.00012 0.00008 0.00005 -0.00005 -0.00001 0.00001 -0.00008 -0.00009 -0.00012 -0.00009 0.00037 0.00003 -0.00006 0.00003 -0.00128 -0.00120 -0.00299 0.00029 0.00021 0.00077 0.00152 0.00197 0.00012 -0.00007 0.00022 0.00042 0.00007 -0.00003 -0.00005 -0.00070 -0.00113 -0.00018 -0.00061 0.00009 0.00004 -0.00040 -0.00045 -0.00406 -0.00356 -0.00355 -0.00305 -0.00106 -0.00149 -0.00103 -0.00147 0.00157 0.00196 0.00138 0.00177 0.00055 0.00022 0.00099 0.00066 -0.00026 0.00010 -0.00021 0.00015 -0.00007 -0.00040 -0.00056 -0.00089 0.00012 0.00009 0.00043 0.00040 -0.00042 -0.00024 0.00045 0.00007 0.00009 -0.00025 -0.00003 0.00003 -0.00005 0.00000 0.00003 -0.00003 -0.00002 -0.00007 -0.00014 -0.00015 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00007 0.00005 0.00002 -0.00069 0.00010 0.00067 0.00027 0.00006 0.00010 -0.00032 0.00006 -0.00009 0.00002 0.00005 -0.00006 0.00001 0.00035 0.00005 0.00008 -0.00004 -0.00005 0.00009 -0.00003 -0.00003 0.00008 -0.00001 0.00000 0.00001 -0.00006 0.00011 -0.00004 -0.00010 0.00005 0.00006 -0.00002 -0.00006 0.00008 -0.00014 -0.00012 0.00002 0.00011 0.00019 -0.00007 -0.00004 0.00006 -0.00002 -0.00112 -0.00062 -0.00092 0.00130 0.00124 0.00104 0.00110 0.00097 0.00077 0.00045 -0.00039 -0.00034 -0.00022 -0.00001 0.00006 -0.00027 0.00005 -0.00025 0.00007 -0.00034 -0.00007 -0.00036 -0.00010 -0.00001 -0.00041 0.00001 -0.00039 -0.00139 -0.00127 -0.00102 -0.00090 0.00138 0.00108 0.00086 0.00057 0.00052 0.00039 0.00040 0.00027 0.00025 0.00039 -0.00002 0.00012 -0.00016 -0.00007 0.00024 0.00033 -0.00001 0.00006 -0.00009 -0.00002 -0.00109 -0.00050 0.00087 0.00021 0.00003 -0.00046 0.00022 -0.00004 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00004 0.00004 0.00007 -0.00008 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00003 -0.00213 0.00038 0.00184 -0.00009 0.00017 -0.00032 -0.00047 0.00032 -0.00016 0.00000 0.00003 -0.00016 0.00012 0.00052 -0.00011 0.00025 -0.00050 0.00042 0.00008 -0.00016 0.00016 -0.00001 0.00018 -0.00008 -0.00010 -0.00009 0.00024 -0.00012 -0.00031 0.00017 0.00014 0.00003 -0.00010 0.00007 -0.00012 -0.00020 -0.00007 -0.00001 0.00010 0.00030 -0.00001 0.00000 0.00001 -0.00239 -0.00182 -0.00392 0.00159 0.00146 0.00179 0.00262 0.00294 0.00090 0.00039 -0.00017 0.00008 -0.00014 -0.00003 0.00001 -0.00097 -0.00109 -0.00043 -0.00054 -0.00025 -0.00004 -0.00076 -0.00055 -0.00407 -0.00397 -0.00353 -0.00344 -0.00245 -0.00276 -0.00205 -0.00236 0.00294 0.00305 0.00224 0.00234 0.00107 0.00061 0.00138 0.00093 -0.00001 0.00049 -0.00023 0.00027 -0.00023 -0.00047 -0.00032 -0.00056 0.00011 0.00015 0.00033 0.00038 5.41008 3.48148 3.68684 3.02724 2.40702 2.74921 2.80466 1.89574 2.65566 1.88079 2.37491 2.60141 2.78456 2.78148 2.94386 2.85750 2.76104 2.06712 2.59690 2.07439 2.06851 2.58247 2.07907 2.79069 2.06768 2.08751 2.08539 2.08024 1.72096 1.27052 2.69942 1.72059 1.84663 1.68557 1.63967 2.07756 1.87960 1.90356 2.07692 2.15935 2.04637 1.94092 1.80649 2.01197 2.08067 2.14596 2.05648 2.14412 2.14359 1.99502 2.15038 2.04864 2.08413 2.11366 2.03878 2.12929 2.21628 2.03668 2.03018 2.09622 2.15318 2.03369 1.94743 1.93229 1.81033 1.91601 1.92148 1.93439 2.13096 1.93155 2.22068 -2.00611 -0.32393 0.86369 2.61544 1.32813 -0.40648 0.71313 -2.44248 -0.88589 -3.05618 1.17830 -0.96128 -3.03699 0.00055 -3.14008 -0.03631 3.07088 -3.14156 -0.03437 0.06175 -3.08869 -3.11384 0.01890 -0.19771 2.95367 2.97963 -0.15217 1.24534 -1.88295 -2.98880 0.16609 2.04809 -1.06178 -0.07520 3.09812 3.00311 -0.08159 -0.15231 3.04617 0.03818 3.11990 -3.09440 -0.01268 3.13486 -0.02158 -0.01649 3.11026 -3.13947 0.00314 0.01598 -3.12459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000878 0.000100 0.007108 0.002100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.194809e-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 1 1 1 1 2 3 3 4 7 7 8 9 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 17 2 4 5 6 11 10 17 27 18 28 18 12 13 15 11 12 14 19 14 20 21 16 22 18 23 24 25 26 2.8635 1.8426 1.9505 1.6018 1.2737 1.4551 1.484 1.0032 1.4053 0.9953 1.2567 1.3766 1.4735 1.4719 1.5578 1.5121 1.4611 1.0939 1.3742 1.0977 1.0946 1.3666 1.1002 1.4768 1.0942 1.1047 1.1036 1.1008 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 10 1 18 12 12 13 3 3 11 2 2 10 9 9 10 9 9 14 11 11 13 9 9 16 15 15 18 3 3 3 24 24 25 7 7 8 1 1 1 1 1 1 2 3 4 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 4 5 6 5 6 6 11 17 27 28 13 15 15 11 12 12 10 14 14 10 19 19 14 20 20 13 21 21 16 22 22 18 23 23 24 25 26 25 26 26 8 16 16 98.7261 72.7736 154.5596 98.5878 105.7945 96.5941 93.9727 119.0171 107.702 109.066 118.9976 123.7308 117.2416 111.1767 103.511 115.2635 119.2421 122.9303 117.8227 122.8577 122.8093 114.3069 123.1974 117.3831 119.4175 121.1088 116.7999 122.0064 127.0015 116.6834 116.3129 120.1028 123.3742 116.518 111.5869 110.7235 103.7282 109.7801 110.0866 110.8151 122.0957 110.6693 127.235 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 4 5 6 2 5 6 1 1 17 17 10 10 10 28 28 13 13 15 15 12 12 15 15 12 12 13 13 3 3 12 12 3 3 11 11 2 2 10 10 9 9 20 20 9 9 22 22 15 15 23 1 1 1 1 1 1 2 2 3 3 3 3 3 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 2 2 2 4 4 4 11 11 10 10 17 17 17 18 18 12 12 12 12 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 11 11 11 27 27 27 10 14 11 12 24 25 26 8 16 10 19 10 19 14 20 14 20 16 22 16 22 2 14 2 14 9 19 9 19 13 21 13 21 11 21 11 21 18 23 18 23 7 8 7 -114.8044 -18.4557 49.7107 149.7623 76.0126 -23.3924 40.7093 -140.1124 -50.8093 -175.1285 67.5209 -55.0816 -173.9982 0.0333 -179.9139 -2.025 176.0106 -179.9738 -1.9382 3.5523 -176.9667 -178.3664 1.1147 -11.095 169.4603 170.9229 -8.5218 71.493 -107.7271 -171.128 9.6518 117.1785 -61.01 -4.4368 177.3748 172.0045 -4.7098 -8.8062 174.4795 2.1877 178.729 -177.2832 -0.7419 179.6275 -1.2098 -0.9261 178.2367 -179.8849 0.1713 0.8965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 0 264.1677999999999 AuxInfo=1/0/N:17,13,15,14,16,12,9,11,10,18,7,8,4,5,6,3,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1/rA:28SOOOO1O1OO1C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;;s1;s1;s1;;;;s3;s2s10;s9s10;s9;s11s13;s9;s15;s3;s7s8s16;s12;s13;s14;s15;s16;s17;s17;s17;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643850 0.000000 3.559463 2.779468 0.000000 1.632347 2.579137 4.513600 0.000000 1.451418 2.522470 3.096414 2.495488 0.000000 1.451364 2.500741 4.692439 2.487000 2.513044 0.000000 9.691141 8.694822 7.068277 11.095905 9.365491 10.037465 0.000000 9.393216 8.490405 7.517586 10.904344 9.267662 9.406797 2.281328 0.000000 5.151466 4.151884 3.655527 6.598299 5.212613 5.347841 4.792725 4.338972 0.000000 3.424440 2.394376 1.362333 4.673250 3.315176 4.209829 6.451900 6.557236 2.415987 0.000000 2.593392 1.362307 2.394325 3.867059 3.061649 3.132505 7.381995 7.128333 2.789620 1.394871 0.000000 4.651289 3.664078 2.381485 6.011094 4.459904 5.207491 5.085564 5.196362 1.394889 1.395001 2.416077 0.000000 4.640604 3.655137 4.151983 6.053963 5.055028 4.548442 5.986591 5.161886 1.394906 2.789689 2.415766 2.416073 0.000000 3.410283 2.381066 3.664000 4.728581 4.081126 3.360891 7.183453 6.529854 2.416069 2.416093 1.394824 2.789998 1.394817 0.000000 6.560574 5.606227 4.849239 8.038246 6.528943 6.675956 3.564867 2.884950 1.454349 3.746865 4.243969 2.467810 2.467547 3.746668 0.000000 7.483288 6.484369 5.193396 8.913330 7.287806 7.772064 2.300868 2.409734 2.492938 4.348037 5.145009 2.962419 3.712408 4.889882 1.351551 0.000000 4.437747 3.404775 1.426272 5.017962 4.169822 5.670660 7.408162 8.118499 4.457027 2.378356 3.232955 3.219243 4.965836 4.466974 5.562837 5.724723 0.000000 8.882266 7.918991 6.646607 10.345459 8.672048 9.076107 1.353497 1.219412 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74098 1.22750 0.97495 1.00702 1.20674 0.21981 1.79705 1.80099 1.79864 0.20874 0.20723 0.20830 0.71368 0.76361 0.73115 0.45618 0.26730 0.38806 1.13225 0.85938 0.93363 0.92645 1.01388 1.34009 1.12968 0.22675 0.49748 0.42006 1.13216 0.85958 0.93078 0.89405 1.32763 1.01294 1.14807 0.43417 0.16379 0.35849 1.13238 0.85935 0.94768 0.94518 1.03927 1.30821 1.10727 0.36156 0.51702 0.34315 1.13264 0.85889 0.97519 1.00493 1.19098 1.15515 1.03247 0.42680 0.37269 0.30775 1.13259 0.85896 0.96816 0.99833 1.22146 0.94098 1.23135 0.44569 0.25288 0.43509 1.13229 0.85942 0.95262 0.86999 1.04736 1.16792 1.26261 0.23615 0.37061 0.50996 1.13247 0.85923 0.97416 0.83455 1.26459 1.10518 1.03476 0.39882 0.25030 0.37069 1.17431 0.81388 0.76258 0.37602 0.92402 0.91767 0.79387 -0.13825 -0.33242 0.13086 1.17435 0.81380 0.77177 0.29601 0.93475 0.81949 0.82061 -0.03822 -0.00767 0.15912 1.17429 0.81388 0.76642 0.29853 0.74195 0.96623 0.88620 -0.00928 -0.00431 0.17828 1.17430 0.81389 0.75035 0.56755 0.91867 0.92715 0.80412 0.15744 0.17265 0.22245 1.17433 0.81402 0.75184 0.55660 0.92071 0.92824 0.78886 0.12856 0.14799 0.20894 1.17435 0.81398 0.75497 0.54104 0.93780 0.91218 0.78636 0.05620 0.11577 0.22211 1.17441 0.81389 0.76337 0.53329 0.92388 0.97222 0.71304 0.02878 0.13620 0.21185 1.17434 0.81404 0.75518 0.53547 0.89275 0.95773 0.78309 0.05815 0.10857 0.24577 1.17430 0.81432 0.74882 0.67459 0.97792 0.84955 0.83317 0.19010 0.13593 0.13378 1.17453 0.81396 0.80647 0.18793 0.91782 0.82654 0.74736 0.14330 0.06943 0.16380 0.51458 0.21786 0.51700 0.22789 0.51314 0.22310 0.51461 0.21273 0.51624 0.22765 0.51889 0.26433 0.51816 0.25619 0.51577 0.23747 0.46725 0.11997 0.47859 0.13976 0.5664 1.9564 5.0935 5.4856 -107.8164 -108.3719 -113.9746 8.6751 -18.8232 -0.3751 2.2379 1.6823 -3.9203 8.6751 -18.8232 -0.3751 123.8859 27.4135 9.8864 25.6182 66.3170 75.1723 28.8579 -3.0413 24.2455 -5.5547 -6495.2136 -1052.8869 -376.2052 513.7266 -493.2582 -130.6577 -13.9002 -59.3812 -5.5196 -1629.9095 -1289.3728 -249.5116 -67.7384 -36.6460 0.5715 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 0 264.1677999999999 AuxInfo=1/0/N:17,13,15,14,16,12,9,11,18,10,2,7,8,4,6,3,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1,15.1,18.3/rA:28S3O1OOOO1OO1C3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s1;s1;s1;;;;s3s5;s2s10;s9s10;s9;s11s13;s9;s15;s3;s7s8s16;s12;s13;s14;s15;s16;s17;s17;s17;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.863470 0.000000 3.795935 3.072357 0.000000 1.842585 3.632560 3.805938 0.000000 1.950534 2.948879 2.433216 2.876292 0.000000 1.601832 4.364559 4.929129 2.750948 2.662337 0.000000 8.877338 8.949017 7.239704 9.785189 7.066510 8.787704 0.000000 9.162934 8.581658 7.381213 10.262985 7.418595 9.343233 2.330475 0.000000 5.114440 4.205167 3.404099 6.182821 3.460604 5.762687 4.911206 4.398518 0.000000 3.017907 2.446980 1.455060 3.726587 1.468508 4.056172 6.773648 6.794644 2.537762 0.000000 3.213598 1.273727 2.486285 4.161045 2.496117 4.505733 7.723559 7.317652 2.936362 1.557803 0.000000 4.175862 3.753805 2.330597 5.026114 2.328075 4.830372 5.282179 5.323476 1.376620 1.512090 2.593022 0.000000 5.233725 3.635723 3.836398 6.407306 3.978379 6.109857 6.150902 5.197233 1.473543 2.911756 2.469444 2.456245 0.000000 4.491856 2.404308 3.496546 5.606341 3.645478 5.617244 7.387892 6.563775 2.505436 2.585799 1.461125 2.894730 1.374210 0.000000 6.398492 5.669797 4.635065 7.485028 4.672577 6.827746 3.647162 2.928273 1.471920 3.912539 4.402729 2.512365 2.514659 3.801551 0.000000 6.897394 6.635292 5.181108 7.889985 5.075388 7.084500 2.370822 2.450767 2.540732 4.575856 5.390486 3.066901 3.813874 5.021755 1.366590 0.000000 3.825897 2.955280 1.484046 3.293387 3.178356 5.177282 8.717423 8.828129 4.745413 2.532685 2.984405 3.746980 4.883635 4.183300 6.050955 6.660149 0.000000 8.334004 8.042673 6.600393 9.351830 6.535342 8.431777 1.405309 1.256749 3.869936 6.043252 6.785836 4.534668 4.958726 6.262622 2.464310 1.476768 8.077655 0.000000 4.535382 4.621594 2.632289 5.184132 2.586276 4.949811 4.760404 5.260401 2.173372 2.201065 3.561842 1.093882 3.474550 3.987237 2.803522 2.846458 4.077814 4.281054 0.000000 6.238540 4.532808 4.875618 7.474950 5.043514 7.060840 6.225311 4.880554 2.205501 4.008606 3.462470 3.426928 1.097716 2.138992 2.673217 4.032209 5.897980 4.911887 4.361239 0.000000 5.062721 2.650011 4.376365 6.178583 4.545422 6.253032 8.307781 7.279834 3.506360 3.567086 2.185243 3.989319 2.163596 1.094611 4.677910 5.962541 4.813199 7.114908 5.081682 2.493721 0.000000 7.214189 6.187322 5.449608 8.369495 5.591178 7.701012 3.981774 2.561537 2.198049 4.731839 4.940329 3.456170 2.666000 4.039537 1.100203 2.100229 6.797963 2.611331 3.871799 2.357262 4.724095 0.000000 6.455656 6.586831 4.865217 7.326103 4.601320 6.513490 2.484193 3.368723 2.866416 4.332080 5.405228 2.880688 4.297611 5.330659 2.170231 1.094170 6.339319 2.195661 2.303581 4.740478 6.354940 3.105125 0.000000 4.162925 2.510776 2.151520 3.822252 3.745194 5.666353 9.249349 9.093134 4.908673 2.900928 2.757444 4.159308 4.715607 3.809901 6.274608 7.072445 1.104687 8.468809 4.715481 5.645033 4.221023 6.880644 6.904773 0.000000 3.097598 2.970542 2.139929 2.237356 2.914416 4.417223 9.164138 9.422453 5.270668 2.799841 3.273476 4.157498 5.440714 4.656000 6.608279 7.146322 1.103563 8.601046 4.416203 6.499088 5.264452 7.420833 6.719724 1.806459 0.000000 4.781599 4.030523 2.046856 3.981320 4.034144 6.030219 8.965448 9.183471 5.377146 3.387769 3.992237 4.362885 5.639383 5.071277 6.555136 7.053020 1.100831 8.410362 4.506781 6.613540 5.708825 7.309357 6.688019 1.807612 1.814683 0.000000 2.350673 4.501657 4.182835 1.003204 3.112915 2.694486 9.667406 10.370098 6.516726 4.154538 4.859379 5.270588 6.936879 6.283767 7.712026 7.947065 3.836105 9.376365 5.225422 8.018225 6.951849 8.667540 7.265246 4.547790 2.813402 4.361630 0.000000 9.845406 9.861660 8.188113 10.777900 8.046841 9.733894 0.995269 2.401379 5.758329 7.728139 8.623379 6.226834 6.915267 8.198700 4.409366 3.234739 9.665662 1.969573 5.741348 6.872492 9.072980 4.553398 3.469938 10.171944 10.139036 9.894635 10.659615 0.000000 0.6665007 0.1659415 0.1532374 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= 196 196 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7453 LenP2D= 23878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1309.53988640128 -1308.84887969094 0.691006710346 -1309.32926069299 -0.480381002050 -1307.47707903852 1.852181654466 -1310.15293528985 -2.675856251326 -1310.09649243654 0.056442853306 -1310.20528439590 -0.108791959363 -1310.22151211944 -0.016227723535 -1310.22437160324 -0.002859483801 -1310.22457377460 -0.000202171359 -1310.22460760467 -0.000033830070 -1310.22461464390 -0.000007039226 -1310.22448169830 0.000132945593 -1310.22448117091 0.000000527397 -1310.22448212956 -0.000000958653 -1310.22448221753 -0.000000087974 -1310.22448224811 -0.000000030574 -1310.22448225106 -0.000000002954 -1310.22448225122 -0.000000000160 -1310.22448225126 -0.000000000035 -1310.22448225124 0.000000000013 -1310.22448225 21 1.307627778645e+03 -6.007631541519e+03 1.927699457629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953586. IVT= 151310 IEndB= 151310 NGot= 2818572288 MDV= 2582183263 LenX= 2582183263 LenY= 2582139558 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22849598e-01 7.69688369e-01 2.00393464e+00 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 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016719854 0.020260155 0.020370434 0.002866879 0.032116854 0.082398287 -0.014479065 0.010525557 -0.029749758 -0.057931957 0.032578027 0.029797965 0.026710236 0.091071540 -0.121484219 0.000439543 -0.166772219 -0.014172934 0.015275331 0.033709031 -0.000875814 0.026206658 -0.048636773 -0.004157680 0.019000725 0.003699915 -0.004890690 0.013674005 0.005989712 0.001645438 0.026761153 -0.016889451 0.000395055 -0.007351757 0.008980596 -0.000056226 -0.007769217 -0.012999128 0.004427284 -0.000259530 -0.012177694 0.004715372 -0.003903047 -0.007439348 0.001327343 0.006218653 -0.002182634 -0.001401591 -0.002587202 0.012380201 0.011766565 -0.043158141 0.019919234 0.005003093 0.002417773 0.003045409 -0.002437349 0.003964684 -0.003719136 0.000505826 -0.005346401 -0.002526502 0.000995346 0.006904658 -0.005687075 0.000658783 -0.000767544 0.006394829 0.000515920 0.007980436 0.002817870 0.005453585 -0.003581333 -0.001675643 0.008560030 -0.002339129 0.002279957 -0.004448882 -0.003795691 -0.002902293 0.006665160 0.011569134 -0.002160991 -0.001526346 0.166772219 0.030312538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1310.37796082153 -1310.37798251567 -0.000021694135 -1310.37794544738 0.000037068288 -1310.37798861582 -0.000043168446 -1310.37799239122 -0.000003775401 -1310.37799250338 -0.000000112160 -1310.37799260318 -0.000000099797 -1310.37799261011 -0.000000006930 -1310.37799261137 -0.000000001256 -1310.37799261142 -0.000000000051 -1310.37799261141 0.000000000008 -1310.37799261 11 1.305288206803e+03 -5.934409029163e+03 1.893831155003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953586. IVT= 151310 IEndB= 151310 NGot= 2818572288 MDV= 2582183263 LenX= 2582183263 LenY= 2582139558 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 -88.275745 -18.818073 -18.818055 -18.810145 -18.807941 -18.799514 -18.790686 -18.772080 -10.046702 -10.042388 -10.017645 -9.962817 -9.962248 -9.953803 -9.951206 -9.944143 -9.941896 -9.940873 -7.867247 -5.887967 -5.886121 -5.881070 -1.021449 -1.004191 -0.988815 -0.966660 -0.941361 -0.932029 -0.912972 -0.810896 -0.753744 -0.718113 -0.695603 -0.655462 -0.633727 -0.621422 -0.587093 -0.563647 -0.529320 -0.494768 -0.490591 -0.473509 -0.467813 -0.457506 -0.452861 -0.424982 -0.420619 -0.417905 -0.408562 -0.404582 -0.398181 -0.391815 -0.378957 -0.378752 -0.370892 -0.360431 -0.351935 -0.343907 -0.341555 -0.337625 -0.304239 -0.295138 -0.287041 -0.285485 -0.279703 -0.275779 -0.267845 -0.247529 -0.243258 -0.231955 -0.226482 -0.158099 -0.130077 -0.113984 -0.111095 -0.044705 -0.027712 -0.002220 0.030277 0.034564 0.039003 0.055504 0.071116 0.082619 0.094932 0.101035 0.120576 0.128265 0.136983 0.143702 0.158136 0.166835 0.176481 0.179843 0.187332 0.198009 0.200732 0.214131 0.232771 0.241049 0.247551 0.250022 0.264625 0.268721 0.274388 0.290167 0.298448 0.305838 0.310651 0.316594 0.326070 0.343061 0.348855 0.354244 0.369132 0.377558 0.382338 0.395895 0.403354 0.408805 0.416940 0.426782 0.431816 0.448078 0.450213 0.470380 0.475203 0.482049 0.493212 0.502857 0.522278 0.523802 0.537959 0.552584 0.554448 0.570137 0.587288 0.595579 0.626585 0.636465 0.642327 0.665682 0.687745 0.693991 0.695317 0.716727 0.741347 0.743146 0.760784 0.767444 0.768069 0.797407 0.806145 0.813872 0.815433 0.866573 0.868408 0.879204 0.903747 0.913986 0.919962 0.935907 0.955093 0.961704 0.968503 0.983424 1.009253 1.025635 1.063855 1.089534 1.128159 1.144204 1.153005 1.187366 1.239245 1.287791 1.306329 1.325435 1.381074 1.421985 1.516486 1.551341 1.662097 1.685458 1.707337 1.794676 4.999883 5.012121 5.084047 7.173550 22.244915 22.401135 22.464055 22.515392 22.532024 22.554136 22.605709 22.663236 22.696055 22.725876 41.327593 41.408189 41.445167 41.496117 41.518350 41.526416 41.549955 191.376005 121.097238 29.116227 29.118936 29.117665 29.118204 29.117069 29.116721 29.117411 15.957591 15.959441 15.955299 15.954676 15.954471 15.952759 15.954237 15.953380 15.957855 15.953979 18.405719 17.470369 17.473278 17.479106 2.508065 2.454583 2.554663 2.644326 2.846509 2.814027 2.775535 1.571296 1.628444 1.781262 1.835955 2.810742 1.616324 1.809026 1.538759 1.808455 1.653138 1.305612 1.839267 1.685454 1.701238 1.729836 1.835040 1.804257 1.598371 1.967070 1.787689 1.531265 1.755901 1.672789 1.703090 1.640052 1.718922 1.686133 1.939776 1.563346 1.932212 2.114605 2.212037 2.289515 2.228453 2.138885 2.312322 1.804497 2.356567 2.335655 2.435376 1.685318 2.380810 1.916496 2.833401 1.991831 3.032971 1.939745 2.928008 2.024025 1.907199 1.588024 1.588103 2.034531 1.585662 1.314846 1.509052 1.913618 1.467516 1.772829 1.891433 2.503623 2.103025 1.551651 1.184201 2.008613 1.143249 2.023970 1.450575 1.705477 1.409715 1.601351 1.616247 1.596399 1.815292 1.384930 1.466624 1.657313 1.679575 2.219719 1.847767 1.725842 1.578940 1.944901 1.969815 2.031949 1.861001 1.751592 2.098255 1.884322 2.322097 1.743539 1.755041 1.950781 2.347892 2.047636 2.455148 2.396406 2.604550 2.262414 2.174902 2.422898 2.417919 2.395992 2.395135 2.345229 2.634599 2.848917 2.535537 2.542509 2.477153 2.396013 2.483979 2.434459 2.473621 2.590474 2.546490 2.456815 2.736320 2.751686 2.649689 2.647284 2.728544 2.773835 2.733364 2.697646 2.587997 2.982820 2.869570 2.966574 2.865510 2.698159 2.895395 2.909526 2.986945 2.982020 2.969513 2.954300 2.791655 2.912734 2.863446 2.847420 2.971952 2.936901 2.963573 3.079411 3.026332 3.023352 3.248337 3.916970 2.828290 3.062032 4.684624 4.853664 5.202701 5.180799 5.133129 5.347353 13.813496 13.812859 13.877811 29.608918 57.413192 57.406633 57.407457 57.393805 57.391282 57.402426 57.394204 57.401143 57.396130 57.384604 105.860957 105.853425 105.854892 105.843680 105.847158 105.842465 105.839683 495.093570 1.305288206803D+03 PT22874.500S Fri Sep 1 22:23:59 2017 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 S O O O O O O O C C C C C C C C C C H H H H H H H H H H 1.282065 -0.479649 -0.261658 -0.561065 -0.457479 -0.485496 -0.408951 -0.224744 0.577455 0.255972 0.187810 -0.508565 -0.420095 -0.314746 -0.270946 -0.325097 -0.532489 0.148856 0.267555 0.255109 0.263764 0.272653 0.256112 0.216780 0.225650 0.246763 0.412780 0.381654 0.00000 -18.79951 -18.79069 -18.77208 -10.04670 -10.04239 -10.01765 -9.96282 -9.96225 -9.95380 -9.95121 -9.94414 -9.94190 -9.94087 -7.86725 -5.88797 -5.88612 -5.88107 -1.02145 -1.00419 -0.98881 -0.96666 -0.94136 -0.93203 -0.91297 -0.81090 -0.75374 -0.71811 -0.69560 -0.65546 -0.63373 -0.62142 -0.58709 -0.56365 -0.52932 -0.49477 -0.49059 -0.47351 -0.46781 -0.45751 -0.45286 -0.42498 -0.42062 -0.41791 -0.40856 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74146 1.22670 0.98519 1.00009 1.23935 0.72088 1.79134 1.79234 1.79788 0.21159 0.21147 0.20884 0.60069 0.61428 0.70955 0.42729 0.46152 0.26442 1.13256 0.85909 0.97519 0.89084 1.06441 1.14455 1.14609 0.22848 0.39708 0.39625 1.13244 0.85927 0.95121 0.90655 1.10207 1.03421 1.25863 0.31630 0.26860 0.41321 1.13264 0.85920 0.96471 0.96234 1.20927 1.02029 1.11458 0.53373 0.37719 0.41687 1.13274 0.85895 0.97099 0.94726 0.97940 1.24805 1.06850 0.36236 0.49478 0.35061 1.13288 0.85886 0.98680 1.01909 1.16431 1.16696 0.92475 0.47850 0.48333 0.31126 1.13238 0.85936 0.95528 0.89299 1.07338 1.22956 1.13696 0.28841 0.47872 0.37810 1.13254 0.85916 0.97735 0.85267 1.19394 1.04542 1.13293 0.34940 0.34127 0.36362 1.17436 0.81396 0.75683 0.43137 0.90743 0.85151 0.85054 -0.12562 -0.06033 -0.05835 1.17457 0.81366 0.75905 0.55948 0.87876 0.78555 0.79401 0.11524 0.01819 0.03865 1.17461 0.81387 0.79470 0.33715 0.86562 0.80035 0.80866 0.00147 0.09046 0.12459 1.17443 0.81381 0.75844 0.57717 0.87731 0.85239 0.83958 0.09002 0.14849 0.17913 1.17448 0.81393 0.76425 0.56905 0.94494 0.80740 0.82294 0.08960 0.15163 0.12047 1.17437 0.81402 0.75188 0.57107 0.91241 0.84255 0.86659 0.03295 0.20193 0.19397 1.17444 0.81393 0.76222 0.54517 0.90765 0.79635 0.88550 0.04674 0.19804 0.10810 1.17436 0.81406 0.75443 0.54399 0.88280 0.82988 0.90628 0.07381 0.19382 0.11903 1.17436 0.81427 0.74897 0.70530 0.75962 0.93408 0.93868 0.09241 0.18508 0.18614 1.17465 0.81396 0.80662 0.23600 0.91511 0.75609 0.76838 0.13222 0.13982 0.09977 0.50992 0.21463 0.51282 0.24604 0.50806 0.22685 0.50895 0.22874 0.51022 0.23060 0.51127 0.25300 0.50596 0.20905 0.51269 0.25531 0.46997 0.14823 0.47296 0.14452 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 S O O O O O O O C C C C C C C C C C H H H H H H H H H H 0.995109 -0.234541 -0.242501 -0.590812 -0.413640 -0.526741 -0.425132 -0.248286 0.458298 0.062845 0.188518 -0.310773 -0.258692 -0.361740 -0.238150 -0.292468 -0.538911 0.157391 0.275456 0.241145 0.265098 0.262312 0.259180 0.235729 0.284983 0.232000 0.381800 0.382525 0.00000 2.48089731e-01 3.47106127e-01 5.43758492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6306 0.8823 1.3821 1.7568 -117.5990 -106.5721 -111.1965 -2.8972 -5.9026 -6.9734 -5.8098 5.2171 0.5927 -2.8972 -5.9026 -6.9734 60.5408 -4.6983 35.2530 -13.1720 53.5091 -72.8735 42.8464 3.9277 10.6675 6.8769 -6421.3380 -738.9585 -1367.4865 469.5353 -270.8410 201.2681 19.5834 57.7944 -30.5357 -1210.1188 -1195.6545 -305.3439 -38.9815 62.2936 -17.9261 0 -1310.3779926 6.526E-9 4.997E-5 -4.3194476,3.8787783,0.4406693,-2.1539942,-4.3884465,-5.1845618 C01 [X(C10H10O7S1)] 0.2480897 0.3471061 0.5437585 @ -0.000255492 0.000021691 0.000062297 -0.000033751 0.000039764 -0.000012940 0.000023456 -0.000092474 -0.000058683 0.000020990 -0.000028441 0.000032530 0.000095861 0.000028080 -0.000194510 0.000044130 -0.000003357 -0.000060028 -0.000003052 -0.000012308 0.000019844 0.000019075 -0.000018248 0.000013687 -0.000009695 0.000022872 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AuxInfo=1/0/N:17,13,15,14,16,12,9,11,18,10,2,7,8,4,6,3,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1,15.1,18.3/rA:28S3O1OOOO1OO1C3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s1;s1;s1;;;;s3s5;s2s10;s9s10;s9;s11s13;s9;s15;s3;s7s8s16;s12;s13;s14;s15;s16;s17;s17;s17;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000158932 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H10O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1677999999999 0 1 AuxInfo=1/0/N:17,13,15,14,16,12,9,11,18,10,2,7,8,4,6,3,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1,15.1,18.3/rA:28S3O1OOOO1OO1C3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s1;s1;s1;;;;s3s5;s2s10;s9s10;s9;s11s13;s9;s15;s3;s7s8s16;s12;s13;s14;s15;s16;s17;s17;s17;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20806.inp" -scrdir="/scratch/" chk=000158932-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158932 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 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000278 0.000070 0.093668 0.025761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.142837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.9116413657 208 484 208 71 71 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 28 28 28 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 0 264.1677999999999 AuxInfo=1/0/N:17,13,15,14,16,12,9,11,18,10,2,7,8,4,6,3,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1,15.1,18.3/rA:28S3O1OOOO1OO1C3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s1;s1;s1;;;;s3s5;s2s10;s9s10;s9;s11s13;s9;s15;s3;s7s8s16;s12;s13;s14;s15;s16;s17;s17;s17;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.863470 0.000000 3.795936 3.072357 0.000000 1.842584 3.632559 3.805937 0.000000 1.950535 2.948879 2.433216 2.876292 0.000000 1.601832 4.364559 4.929129 2.750947 2.662336 0.000000 8.877339 8.949018 7.239704 9.785189 7.066510 8.787704 0.000000 9.162934 8.581659 7.381213 10.262985 7.418595 9.343233 2.330476 0.000000 5.114440 4.205168 3.404099 6.182821 3.460604 5.762687 4.911206 4.398518 0.000000 3.017908 2.446980 1.455060 3.726587 1.468508 4.056172 6.773648 6.794644 2.537762 0.000000 3.213597 1.273727 2.486285 4.161044 2.496117 4.505732 7.723560 7.317652 2.936362 1.557802 0.000000 4.175863 3.753806 2.330597 5.026114 2.328075 4.830371 5.282179 5.323476 1.376620 1.512090 2.593022 0.000000 5.233725 3.635723 3.836398 6.407305 3.978379 6.109858 6.150903 5.197234 1.473543 2.911756 2.469445 2.456246 0.000000 4.491855 2.404308 3.496545 5.606340 3.645478 5.617244 7.387892 6.563775 2.505437 2.585798 1.461125 2.894729 1.374210 0.000000 6.398492 5.669798 4.635065 7.485028 4.672577 6.827746 3.647162 2.928273 1.471919 3.912539 4.402730 2.512365 2.514660 3.801551 0.000000 6.897394 6.635292 5.181107 7.889984 5.075388 7.084500 2.370823 2.450767 2.540731 4.575855 5.390485 3.066901 3.813874 5.021754 1.366589 0.000000 3.825897 2.955280 1.484046 3.293386 3.178356 5.177281 8.717423 8.828129 4.745414 2.532686 2.984405 3.746980 4.883635 4.183300 6.050955 6.660148 0.000000 8.334005 8.042674 6.600393 9.351830 6.535342 8.431777 1.405310 1.256749 3.869936 6.043252 6.785837 4.534669 4.958726 6.262622 2.464309 1.476769 8.077655 0.000000 4.535383 4.621594 2.632289 5.184132 2.586276 4.949811 4.760403 5.260400 2.173372 2.201066 3.561842 1.093883 3.474550 3.987237 2.803521 2.846457 4.077815 4.281054 0.000000 6.238541 4.532809 4.875618 7.474950 5.043514 7.060841 6.225312 4.880554 2.205501 4.008606 3.462471 3.426928 1.097716 2.138992 2.673217 4.032208 5.897981 4.911887 4.361239 0.000000 5.062721 2.650011 4.376364 6.178583 4.545422 6.253032 8.307782 7.279834 3.506361 3.567086 2.185243 3.989319 2.163597 1.094612 4.677911 5.962541 4.813199 7.114909 5.081683 2.493722 0.000000 7.214190 6.187322 5.449608 8.369494 5.591177 7.701011 3.981774 2.561537 2.198048 4.731838 4.940330 3.456170 2.666000 4.039537 1.100203 2.100228 6.797963 2.611330 3.871799 2.357262 4.724096 0.000000 6.455656 6.586832 4.865217 7.326103 4.601319 6.513490 2.484193 3.368723 2.866416 4.332080 5.405228 2.880689 4.297612 5.330658 2.170231 1.094171 6.339319 2.195662 2.303580 4.740478 6.354941 3.105125 0.000000 4.162925 2.510776 2.151521 3.822252 3.745195 5.666353 9.249350 9.093135 4.908674 2.900929 2.757444 4.159308 4.715607 3.809901 6.274609 7.072445 1.104688 8.468810 4.715482 5.645034 4.221023 6.880644 6.904773 0.000000 3.097598 2.970541 2.139930 2.237355 2.914416 4.417223 9.164139 9.422453 5.270669 2.799842 3.273476 4.157498 5.440714 4.656000 6.608279 7.146321 1.103563 8.601047 4.416204 6.499088 5.264451 7.420833 6.719725 1.806459 0.000000 4.781599 4.030523 2.046856 3.981319 4.034145 6.030219 8.965448 9.183471 5.377146 3.387769 3.992238 4.362885 5.639384 5.071277 6.555136 7.053019 1.100831 8.410362 4.506781 6.613541 5.708825 7.309357 6.688018 1.807613 1.814683 0.000000 2.350673 4.501657 4.182835 1.003204 3.112916 2.694486 9.667406 10.370098 6.516726 4.154539 4.859379 5.270588 6.936879 6.283767 7.712026 7.947064 3.836105 9.376365 5.225422 8.018226 6.951849 8.667540 7.265246 4.547790 2.813401 4.361630 0.000000 9.845407 9.861661 8.188113 10.777900 8.046841 9.733894 0.995269 2.401379 5.758329 7.728139 8.623379 6.226834 6.915268 8.198700 4.409366 3.234740 9.665662 1.969574 5.741347 6.872493 9.072981 4.553398 3.469938 10.171945 10.139037 9.894635 10.659615 0.000000 C10H10O7S 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 0 264.1677999999999 AuxInfo=1/0/N:17,13,15,14,16,12,9,11,18,10,2,7,8,4,6,3,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1,15.1,18.3/rA:28S3O1OOOO1OO1C3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s1;s1;s1;;;;s3s5;s2s10;s9s10;s9;s11s13;s9;s15;s3;s7s8s16;s12;s13;s14;s15;s16;s17;s17;s17;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6665008 0.1659415 0.1532374 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= 8778 NPrTT= 44958 LenC2= 7453 LenP2D= 23878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1309.75316242821 -1308.98940757917 0.763754849037 -1308.76947673668 0.219930842483 -1308.97942305208 -0.209946315396 -1310.28076351856 -1.301340466481 -1310.20813168197 0.072631836594 -1310.30608133085 -0.097949648884 -1310.37532177319 -0.069240442341 -1310.37712412435 -0.001802351158 -1310.37784202507 -0.000717900722 -1310.37796066375 -0.000118638682 -1310.37797452311 -0.000013859353 -1310.37796123225 0.000013290859 -1310.37795201385 0.000009218398 -1310.37796141465 -0.000009400796 -1310.37796176835 -0.000000353702 -1310.37796185400 -0.000000085649 -1310.37796189293 -0.000000038930 -1310.37796189835 -0.000000005425 -1310.37796189885 -0.000000000499 -1310.37796189890 -0.000000000051 -1310.37796189887 0.000000000031 -1310.37796190 22 1.305288357854e+03 -5.934409251239e+03 1.893831290121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 402653184 MDV= 166264235 LenX= 166264235 LenY= 166220530 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810786. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.12D-14 1.15D-09 XBig12= 9.68D+02 1.47D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.12D-14 1.15D-09 XBig12= 4.39D+02 3.20D+00. 84 vectors produced by pass 2 Test12= 1.12D-14 1.15D-09 XBig12= 1.50D+00 1.85D-01. 84 vectors produced by pass 3 Test12= 1.12D-14 1.15D-09 XBig12= 2.26D-03 8.94D-03. 75 vectors produced by pass 4 Test12= 1.12D-14 1.15D-09 XBig12= 5.28D-07 5.31D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.15D-09 XBig12= 4.41D-11 6.28D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.15D-09 XBig12= 6.91D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.763 -3.498 156.744 7.009 -10.013 118.628 577.128 -3.349 353.019 13.138 -7.277 266.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1564.300S Fri Sep 1 22:30:48 2017 -88.27575 -18.81807 -18.81805 -18.81014 -18.80794 -18.79950 -18.79068 -18.77208 -10.04670 -10.04238 -10.01764 -9.96280 -9.96225 -9.95381 -9.95121 -9.94413 -9.94189 -9.94087 -7.86725 -5.88797 -5.88613 -5.88108 -1.02145 -1.00419 -0.98881 -0.96666 -0.94136 -0.93203 -0.91297 -0.81089 -0.75374 -0.71811 -0.69560 -0.65547 -0.63372 -0.62142 -0.58709 -0.56364 -0.52932 -0.49477 -0.49059 -0.47350 -0.46781 -0.45750 -0.45286 -0.42498 -0.42062 -0.41790 -0.40856 -0.40458 -0.39818 -0.39181 -0.37895 -0.37875 -0.37089 -0.36043 -0.35193 -0.34391 -0.34156 -0.33762 -0.30423 -0.29513 -0.28704 -0.28548 -0.27970 -0.27578 -0.26785 -0.24753 -0.24326 -0.23195 -0.22648 -0.15809 -0.13007 -0.11398 -0.11109 -0.04471 -0.02774 -0.00222 0.03028 0.03456 0.03901 0.05551 0.07113 0.08262 0.09492 0.10104 0.12058 0.12827 0.13699 0.14370 0.15814 0.16685 0.17647 0.17985 0.18734 0.19801 0.20073 0.21415 0.23280 0.24106 0.24757 0.25004 0.26462 0.26876 0.27439 0.29017 0.29846 0.30585 0.31072 0.31661 0.32606 0.34308 0.34887 0.35424 0.36913 0.37758 0.38235 0.39592 0.40335 0.40883 0.41693 0.42676 0.43184 0.44808 0.45021 0.47038 0.47521 0.48204 0.49322 0.50285 0.52228 0.52384 0.53799 0.55259 0.55445 0.57017 0.58728 0.59558 0.62657 0.63648 0.64234 0.66567 0.68772 0.69399 0.69533 0.71674 0.74134 0.74315 0.76080 0.76746 0.76806 0.79742 0.80613 0.81387 0.81544 0.86656 0.86841 0.87921 0.90376 0.91397 0.91995 0.93591 0.95511 0.96174 0.96850 0.98349 1.00924 1.02560 1.06385 1.08951 1.12816 1.14420 1.15298 1.18738 1.23925 1.28780 1.30632 1.32544 1.38110 1.42197 1.51649 1.55134 1.66211 1.68547 1.70733 1.79470 4.99994 5.01212 5.08404 7.17354 22.24492 22.40114 22.46406 22.51540 22.53203 22.55414 22.60571 22.66324 22.69606 22.72588 41.32759 41.40819 41.44517 41.49612 41.51836 41.52642 41.54996 191.37600 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 S O O O O O O O C C C C C C C C C C H H H H H H H H H H 0.994992 -0.234532 -0.242579 -0.590751 -0.413651 -0.526744 -0.425133 -0.248278 0.458257 0.063149 0.188504 -0.310889 -0.258619 -0.361785 -0.238159 -0.292507 -0.538937 0.157388 0.275535 0.241121 0.265082 0.262309 0.259194 0.235726 0.284989 0.232007 0.381781 0.382531 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 S O O O O O O O C C C C C C C C C C 0.994992 -0.234532 -0.242579 -0.208970 -0.413651 -0.526744 -0.042602 -0.248278 0.458257 0.063149 0.188504 -0.035354 -0.017498 -0.096703 0.024150 -0.033314 0.213785 0.157388 0.00000 -1.91231167e-01 5.03280989e-01 4.33266449e-01 2.87762866e+02 -3.49832655e+00 1.56744105e+02 7.00929774e+00 -1.00130622e+01 1.18628086e+02 -9.5289 -6.1094 0.0023 0.0026 0.0027 3.1239 17.2857 24.6761 33.7501 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 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 15.1828 24.6529 33.7136 57.1198 68.3418 85.7768 119.1713 122.3010 140.7755 162.5318 183.8104 192.1928 203.0845 217.3759 228.4963 263.3507 274.2824 288.4164 322.0069 326.6857 361.6698 385.7056 400.7855 443.9529 482.0798 490.6586 512.0645 531.6558 553.1566 595.8328 598.0338 635.5566 655.7953 686.8392 723.0389 796.6091 815.2608 840.9059 877.2690 884.2160 898.3833 929.0025 937.3554 968.0720 996.0906 1010.8538 1013.4403 1051.2969 1062.8505 1115.3190 1121.1245 1152.3651 1183.4881 1202.7095 1229.0099 1263.2215 1299.7890 1329.2930 1347.6435 1405.1247 1437.0635 1461.7632 1479.8758 1551.7541 1568.9605 1622.4763 1638.1553 1655.9570 2982.6692 3087.8640 3100.7860 3122.4662 3125.3638 3164.2359 3166.9004 3173.2000 3453.8565 3525.7371 8.3815 6.9434 8.9562 6.1136 7.5081 5.3015 3.8496 6.1884 3.8991 4.7143 4.3229 3.5731 4.2895 1.8838 3.5460 4.7831 5.9646 4.8732 5.3150 3.3034 1.9180 4.2448 4.1695 6.4371 4.7962 6.9386 2.6038 9.6527 6.7355 1.4755 3.8132 5.4856 6.4531 3.4555 4.7803 5.1946 3.1579 1.8700 7.6939 2.1724 2.0567 7.1407 5.7685 3.1577 1.2741 1.2997 5.2045 2.2854 1.2664 1.2724 2.1028 1.4338 1.7454 1.9296 1.4603 2.6279 1.6383 1.5837 1.9834 2.3601 1.1361 1.0482 1.0575 8.0146 8.6351 7.8579 7.1202 5.7155 1.0298 1.1046 1.0901 1.1038 1.0890 1.0929 1.0963 1.0920 1.0660 1.0641 0.0011 0.0025 0.0060 0.0118 0.0207 0.0230 0.0322 0.0545 0.0455 0.0734 0.0861 0.0778 0.1042 0.0524 0.1091 0.1954 0.2644 0.2388 0.3247 0.2077 0.1478 0.3721 0.3946 0.7475 0.6567 0.9842 0.4023 1.6075 1.2143 0.3086 0.8035 1.3055 1.6351 0.9604 1.4724 1.9422 1.2366 0.7791 3.4887 1.0007 0.9780 3.6310 2.9862 1.7435 0.7448 0.7825 3.1494 1.4882 0.8429 0.9325 1.5573 1.1218 1.4404 1.6445 1.2996 2.4707 1.6308 1.6488 2.1224 2.7454 1.3823 1.3197 1.3645 11.3705 12.5240 12.1875 11.2577 9.2342 5.3975 6.2056 6.1755 6.3406 6.2676 6.4470 6.4778 6.4784 7.4923 7.7937 1.8857 0.1576 0.3192 3.2231 1.6403 3.0160 8.1028 0.7925 0.7788 0.4261 0.7581 5.7456 1.5419 4.9614 1.2350 3.7592 7.5127 16.1246 20.9081 2.7759 138.7740 16.7611 36.9241 63.1394 31.4103 68.7429 7.7362 99.8177 44.7553 121.9650 39.6140 6.8232 15.4875 51.9510 8.6131 4.0060 92.5366 51.4697 76.9140 61.7266 0.6702 73.8178 10.8201 16.4507 15.2784 51.2666 52.9531 514.7587 43.4387 2.0433 10.0567 13.8685 17.3167 1.4000 10.6378 26.7220 21.6273 18.9864 107.2343 35.1027 15.0627 12.1544 9.5128 138.8684 7.5548 409.6844 59.4896 45.7454 38.4715 13.3666 1.8828 13.6906 7.2245 6.6372 5.3074 2.1223 65.5265 61.9017 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.11 0.05 0.10 -0.01 0.09 0.01 0.00 -0.02 -0.05 -0.19 -0.35 0.27 0.00 0.03 -0.12 0.04 0.20 -0.27 0.01 0.05 0.19 0.00 -0.06 -0.02 0.00 -0.02 -0.06 0.01 0.02 -0.05 -0.01 0.04 -0.03 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