Gaussian 09 GINC-KIMIK2034 CBGUSER 000185364 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 131.5386 0 1 AuxInfo=1/0/N:8,9,5,6,7,2,3,4,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:20ClCCCCCCC3C3HHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s1s4;s5;s6s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28758.inp" -scrdir="/scratch/" chk=000185364.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 7 3 4 5 10 4 6 11 7 12 8 13 14 9 15 16 17 18 9 19 20 1.7997 1.5244 1.5308 1.515 1.0958 1.5296 1.5147 1.0965 1.5002 1.1001 1.5004 1.1112 1.1129 1.4999 1.1125 1.1124 1.1058 1.1071 1.3363 1.09 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 2 2 4 4 6 2 2 3 3 7 2 2 2 8 8 13 3 3 3 9 9 15 1 1 1 4 4 17 5 5 9 6 6 8 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 5 10 5 10 10 6 11 6 11 11 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 4 17 18 17 18 18 9 19 19 8 20 20 119.8648 117.8578 119.2903 117.886 112.5464 119.903 118.0296 119.2117 117.6405 112.5794 119.5397 117.6463 120.2303 117.0419 112.9414 114.2724 109.1603 109.1332 109.6736 108.3718 105.8912 114.2891 109.2673 108.8733 108.5077 109.7209 105.8432 108.7493 107.0125 107.1148 113.465 111.6696 108.5377 124.4501 114.3212 121.2253 124.4699 114.328 121.2 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 10 5 5 10 10 3 3 3 4 4 4 10 10 10 6 6 11 11 2 2 2 4 4 4 11 11 11 2 2 2 3 3 3 12 12 12 2 2 13 13 14 14 3 3 15 15 16 16 5 5 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 6 11 6 11 7 12 7 12 8 13 14 8 13 14 8 13 14 7 12 7 12 9 15 16 9 15 16 9 15 16 1 17 18 1 17 18 1 17 18 9 19 9 19 9 19 8 20 8 20 8 20 6 20 6 20 0.0793 -143.8171 143.5538 -0.3426 140.5267 -2.8535 -2.0558 -145.436 -12.872 -136.0778 108.6219 57.4175 -65.7884 178.9113 -158.1391 78.6551 -36.6452 -141.5521 1.9583 0.5776 144.0881 12.7183 -109.0625 135.7784 -57.6501 -179.431 65.4099 158.4333 36.6525 -78.5066 153.6902 34.7317 -88.3221 83.5652 -35.3933 -158.4471 -61.3243 179.7172 56.6635 13.5595 -167.1047 136.4875 -44.1767 -108.3528 70.983 -13.3745 167.1521 108.8224 -70.6509 -135.9746 44.5521 -0.1051 179.3339 -179.3973 0.0417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3240 NPrTT= 15797 LenC2= 3115 LenP2D= 11115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.93D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00733 0.01033 0.01396 0.01668 0.01789 0.01914 0.01974 0.02109 0.03473 0.03890 0.04060 0.04152 0.05464 0.05826 0.05848 0.06238 0.09095 0.09633 0.09661 0.09690 0.10653 0.10664 0.11891 0.14473 0.15087 0.15778 0.15997 0.16062 0.16804 0.18183 0.20639 0.21748 0.22900 0.23935 0.24796 0.29128 0.29743 0.30804 0.31757 0.32109 0.32306 0.32347 0.32416 0.32529 0.32972 0.33114 0.33363 0.33716 0.34084 0.34177 0.34796 0.35028 0.56708 RFO step: Lambda=-2.94075181D-07. 1 2 3 0.00189684 0.00000237 0.00000000 0.00000226 0.00000129 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 3.62951 2.90296 2.93354 2.88914 2.07381 2.90315 2.88876 2.07305 2.82862 2.07161 2.86867 2.09712 2.09968 2.86760 2.09935 2.09578 2.08138 2.07955 2.56765 2.07616 2.07622 2.09625 2.03255 2.08360 2.01987 2.00084 2.09238 2.03418 2.08485 2.00932 2.00092 2.07347 2.01608 2.10345 2.02056 2.01195 1.98582 1.92180 1.89683 1.91435 1.89662 1.84266 1.98642 1.90124 1.91450 1.89619 1.91542 1.84454 1.93841 1.81865 1.80805 1.97394 1.98031 1.93055 2.16685 2.03349 2.08263 2.16840 2.03354 2.08108 -0.01064 -2.55123 2.53363 -0.00697 2.44026 -0.06166 -0.06194 -2.56385 -0.26260 -2.41974 1.85295 0.95732 -1.19982 3.07287 -2.81706 1.30898 -0.70151 -2.48776 0.07109 -0.00002 2.55883 0.27715 -1.84144 2.43052 -0.96393 -3.08251 1.18945 2.82854 0.70995 -1.30127 2.58717 0.54955 -1.66769 1.36890 -0.66872 -2.88596 -1.19265 3.05292 0.83568 0.28171 -2.88255 2.44289 -0.72136 -1.83396 1.28497 -0.28415 2.87710 1.83725 -1.28469 -2.43702 0.72422 -0.00213 3.11931 -3.12047 0.00097 -0.00014 0.00005 -0.00005 0.00007 0.00001 0.00000 0.00004 0.00000 0.00010 0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00015 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00010 0.00000 0.00000 -0.00008 -0.00007 0.00005 -0.00001 0.00007 -0.00006 0.00000 0.00006 -0.00006 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 -0.00002 -0.00035 0.00044 0.00003 -0.00012 0.00026 -0.00004 0.00035 -0.00005 0.00018 -0.00004 0.00002 0.00019 0.00000 -0.00004 0.00009 -0.00009 0.00030 0.00010 0.00009 -0.00029 0.00045 0.00010 0.00052 -0.00047 -0.00009 0.00064 -0.00027 0.00020 -0.00027 0.00016 0.00034 -0.00031 0.00021 -0.00025 0.00001 -0.00013 0.00005 0.00002 -0.00011 0.00018 0.00002 -0.00023 -0.00002 -0.00005 0.00007 0.00022 0.00079 0.00054 0.00037 -0.00056 -0.00075 -0.00015 -0.00024 0.00032 -0.00007 -0.00023 0.00033 -0.00009 0.00060 0.00018 -0.00009 -0.00051 0.00080 0.00050 0.00072 0.00042 -0.00205 -0.00198 -0.00215 -0.00208 -0.00202 -0.00218 -0.00166 -0.00160 -0.00176 0.00032 -0.00039 -0.00028 -0.00099 0.00115 0.00136 0.00123 0.00143 0.00164 0.00152 0.00186 0.00207 0.00194 -0.00205 -0.00289 -0.00153 -0.00210 -0.00295 -0.00159 -0.00154 -0.00238 -0.00102 0.00187 0.00212 0.00172 0.00197 0.00188 0.00213 -0.00145 -0.00170 -0.00176 -0.00201 -0.00150 -0.00174 -0.00009 0.00017 -0.00035 -0.00009 -0.00043 0.00000 -0.00018 -0.00007 -0.00001 0.00024 0.00003 0.00002 0.00018 0.00002 -0.00005 -0.00004 -0.00004 -0.00007 -0.00001 -0.00003 -0.00006 0.00007 -0.00002 -0.00004 -0.00003 -0.00005 0.00011 0.00010 -0.00026 0.00001 -0.00009 -0.00033 0.00018 0.00013 0.00013 -0.00030 -0.00014 -0.00003 0.00013 0.00019 -0.00016 0.00007 -0.00026 0.00012 0.00018 0.00007 -0.00018 0.00002 0.00004 0.00008 0.00005 0.00001 0.00002 -0.00002 0.00014 -0.00012 0.00001 -0.00002 -0.00007 0.00025 -0.00019 -0.00005 0.00021 -0.00017 -0.00002 0.00045 0.00012 0.00058 -0.00004 0.00027 0.00021 0.00052 -0.00112 -0.00121 -0.00118 -0.00094 -0.00103 -0.00100 -0.00128 -0.00137 -0.00135 -0.00060 0.00000 0.00012 0.00072 0.00115 0.00115 0.00111 0.00125 0.00126 0.00122 0.00054 0.00055 0.00050 -0.00034 -0.00026 -0.00014 -0.00019 -0.00011 0.00001 -0.00076 -0.00068 -0.00057 0.00118 0.00086 0.00124 0.00093 0.00149 0.00118 -0.00120 -0.00090 -0.00125 -0.00094 -0.00116 -0.00086 0.00001 -0.00029 0.00033 0.00002 -0.00123 -0.00001 -0.00053 0.00037 0.00002 0.00013 0.00029 -0.00002 0.00054 -0.00003 0.00013 -0.00008 -0.00002 0.00012 -0.00002 -0.00006 0.00002 -0.00001 0.00028 0.00006 0.00005 -0.00034 0.00056 0.00020 0.00026 -0.00046 -0.00018 0.00031 -0.00008 0.00033 -0.00014 -0.00015 0.00021 -0.00034 0.00033 -0.00005 -0.00016 -0.00006 -0.00021 0.00014 0.00007 0.00025 -0.00016 -0.00021 0.00002 0.00003 0.00012 0.00023 0.00081 0.00052 0.00050 -0.00069 -0.00074 -0.00017 -0.00031 0.00057 -0.00026 -0.00028 0.00054 -0.00026 0.00058 0.00063 0.00003 0.00007 0.00076 0.00077 0.00093 0.00094 -0.00317 -0.00319 -0.00333 -0.00302 -0.00304 -0.00319 -0.00295 -0.00297 -0.00311 -0.00028 -0.00039 -0.00016 -0.00027 0.00229 0.00251 0.00234 0.00268 0.00290 0.00273 0.00240 0.00262 0.00245 -0.00238 -0.00315 -0.00167 -0.00229 -0.00305 -0.00158 -0.00230 -0.00306 -0.00159 0.00305 0.00298 0.00296 0.00289 0.00337 0.00331 -0.00266 -0.00260 -0.00301 -0.00295 -0.00266 -0.00260 -0.00007 -0.00013 -0.00002 -0.00007 3.62828 2.90294 2.93301 2.88951 2.07383 2.90328 2.88905 2.07303 2.82916 2.07158 2.86880 2.09704 2.09967 2.86772 2.09933 2.09572 2.08140 2.07954 2.56794 2.07622 2.07627 2.09590 2.03312 2.08380 2.02013 2.00038 2.09221 2.03449 2.08477 2.00965 2.00078 2.07332 2.01629 2.10311 2.02089 2.01189 1.98566 1.92173 1.89662 1.91449 1.89669 1.84291 1.98626 1.90103 1.91452 1.89622 1.91553 1.84477 1.93922 1.81917 1.80856 1.97325 1.97957 1.93038 2.16654 2.03406 2.08237 2.16811 2.03408 2.08082 -0.01006 -2.55060 2.53365 -0.00690 2.44102 -0.06089 -0.06100 -2.56291 -0.26576 -2.42293 1.84962 0.95430 -1.20287 3.06969 -2.82001 1.30601 -0.70462 -2.48804 0.07070 -0.00017 2.55856 0.27944 -1.83892 2.43287 -0.96124 -3.07961 1.19218 2.83093 0.71257 -1.29883 2.58478 0.54640 -1.66937 1.36662 -0.67177 -2.88754 -1.19494 3.04986 0.83409 0.28475 -2.87956 2.44585 -0.71847 -1.83059 1.28827 -0.28681 2.87450 1.83423 -1.28765 -2.43968 0.72162 -0.00221 3.11918 -3.12049 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000033 0.006497 0.001897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.171516e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 7 3 4 5 10 4 6 11 7 12 8 13 14 9 15 16 17 18 9 19 20 1.9207 1.5362 1.5524 1.5289 1.0974 1.5363 1.5287 1.097 1.4968 1.0962 1.518 1.1097 1.1111 1.5175 1.1109 1.109 1.1014 1.1004 1.3587 1.0987 1.0987 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0002|-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 3 3 4 4 5 2 2 4 4 6 2 2 3 3 7 2 2 2 8 8 13 3 3 3 9 9 15 1 1 1 4 4 17 5 5 9 6 6 8 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 5 10 5 10 10 6 11 6 11 11 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 4 17 18 17 18 18 9 19 19 8 20 20 120.106 116.4568 119.3814 115.7301 114.6398 119.8847 116.5498 119.4532 115.1256 114.6441 118.8011 115.513 120.5185 115.7694 115.2761 113.7794 110.1108 108.6804 109.6842 108.6683 105.5764 113.8135 108.9331 109.6928 108.6435 109.7454 105.6846 111.0626 104.2009 103.5939 113.0983 113.4635 110.6125 124.1512 116.5106 119.3257 124.24 116.5134 119.2372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 5 5 10 10 5 5 10 10 3 3 3 4 4 4 10 10 10 6 6 11 11 2 2 2 4 4 4 11 11 11 2 2 2 3 3 3 12 12 12 2 2 13 13 14 14 3 3 15 15 16 16 5 5 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 11 6 11 7 12 7 12 8 13 14 8 13 14 8 13 14 7 12 7 12 9 15 16 9 15 16 9 15 16 1 17 18 1 17 18 1 17 18 9 19 9 19 9 19 8 20 8 20 8 20 6 20 6 -0.6097 -146.1748 145.166 -0.3991 139.8164 -3.5327 -3.5487 -146.8977 -15.0458 -138.6411 106.1664 54.8505 -68.7449 176.0627 -161.4059 74.9988 -40.1936 -142.5382 4.0731 -0.001 146.6103 15.8794 -105.5065 139.2587 -55.229 -176.6149 68.1503 162.0632 40.6773 -74.5575 148.2338 31.4868 -95.5519 78.4324 -38.3146 -165.3532 -68.3337 174.9193 47.8807 16.1406 -165.1577 139.9673 -41.331 -105.0784 73.6233 -16.2806 164.8455 105.2664 -73.6076 -139.6311 41.4949 -0.1221 178.7232 -178.7895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 131.5386 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22407 0.97362 1.01231 1.07928 0.92108 1.79756 1.78966 1.80146 0.22794 0.22842 0.22776 0.85504 0.75670 0.90348 0.86627 0.67813 0.94198 1.17424 0.81428 0.73163 0.52905 0.87428 0.87077 0.90433 0.09507 0.08175 0.14084 1.17424 0.81428 0.73303 0.51682 0.90017 0.84862 0.90038 0.12352 0.00890 0.15380 1.17421 0.81428 0.73224 0.47133 0.84535 0.91644 0.89923 -0.08123 0.15673 0.14027 1.17424 0.81422 0.72663 0.64399 0.88065 0.90137 0.90632 0.11387 0.15482 0.13683 1.17424 0.81422 0.72643 0.64762 0.88538 0.89956 0.90489 0.11233 0.16376 0.13374 1.17437 0.81410 0.72880 0.82627 0.86564 0.81266 0.95318 0.11881 0.13394 0.28558 1.17441 0.81417 0.75013 0.50090 0.85387 0.92148 0.83048 0.17141 0.00509 0.19329 1.17441 0.81417 0.75061 0.50208 0.84376 0.94004 0.82063 0.14793 0.04712 0.17076 0.51755 0.24983 0.51665 0.24569 0.51121 0.22025 0.51030 0.28376 0.50865 0.27532 0.50871 0.27643 0.50887 0.27513 0.51035 0.23323 0.50947 0.22264 0.51996 0.26694 0.51980 0.26664 1.6044 1.5545 -0.8087 2.3758 -68.4931 -58.5402 -60.1337 -4.5196 2.8397 0.2712 -6.1041 3.8488 2.2553 -4.5196 2.8397 0.2712 93.6502 19.2455 -3.8683 26.6648 21.6074 -0.6013 21.1508 7.9969 -0.0216 -0.2372 -1750.4113 -445.2369 -199.3347 -109.6867 25.2485 -78.9770 4.7927 -0.5678 10.5399 -332.6989 -296.7609 -101.7825 1.7107 -2.7744 -27.4385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5386 AuxInfo=1/0/N:8,9,5,6,7,2,3,4,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:20ClCCCCCCC3C3HHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s1s4;s5;s6s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.221727 0.000000 3.580120 1.536180 0.000000 2.827697 1.552364 1.536283 0.000000 5.486555 1.528865 2.655825 2.660094 0.000000 4.493510 2.652692 1.528664 2.646981 3.064761 0.000000 1.920653 2.624749 2.633673 1.496844 3.912470 3.930666 0.000000 5.835023 2.552153 2.933785 3.165578 1.518036 2.543452 4.632305 0.000000 5.445675 2.931486 2.552007 3.160673 2.542921 1.517471 4.639105 1.358744 0.000000 4.509319 1.097412 2.250845 2.256836 2.222775 3.553267 2.769733 3.507645 3.962975 0.000000 3.477480 2.251615 1.097011 2.234901 3.559756 2.222334 2.778044 3.967747 3.508440 2.515448 0.000000 3.151691 2.253344 2.241939 1.096248 2.796628 2.787034 2.200813 2.902521 2.898888 3.138407 3.121262 0.000000 5.732871 2.176169 3.481188 3.005591 1.109748 3.995593 4.056357 2.161219 3.346993 2.673960 4.386254 2.956390 0.000000 6.356101 2.158738 3.271621 3.575162 1.111104 3.639517 4.721855 2.149133 3.152645 2.446442 3.987911 3.866785 1.768699 0.000000 5.265362 3.266976 2.161714 3.562840 3.640092 1.110929 4.741253 3.153857 2.148187 3.977142 2.452651 3.857911 4.687646 3.919986 0.000000 4.158676 3.476906 2.170108 2.983952 3.993610 1.109040 4.080394 3.346008 2.160977 4.379766 2.664354 2.938759 4.804972 4.685658 1.769262 0.000000 2.437203 2.773408 2.830735 2.178813 4.220685 4.299306 1.101417 5.138445 5.166960 2.513467 2.611431 3.123376 4.459621 4.820066 4.908354 4.572737 0.000000 2.427642 3.214515 3.567592 2.182486 4.260842 4.796232 1.100450 5.058075 5.266459 3.294845 3.838683 2.536576 4.110851 5.108083 5.682869 4.946712 1.810389 0.000000 6.754878 3.531744 4.027060 4.116708 2.236150 3.529875 5.548220 1.098656 2.124968 4.418621 5.066372 3.685541 2.488102 2.660817 4.076989 4.229021 6.112124 5.838902 0.000000 6.144997 4.024979 3.531017 4.109882 3.529119 2.235702 5.558398 2.124049 1.098689 5.061655 4.418386 3.679970 4.229321 4.075659 2.659812 2.489110 6.155256 6.159923 2.433465 0.000000 2.8944902 0.7320152 0.6494463 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 15797 LenC2= 3102 LenP2D= 11056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.11D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -770.763540102455 -770.808887202473 -0.045347100018 -770.931575331024 -0.122688128551 -770.933782721286 -0.002207390262 -770.935050979624 -0.001268258338 -770.935070385797 -0.000019406173 -770.935095668179 -0.000025282382 -770.935096263876 -0.000000595698 -770.935261143763 -0.000164879887 -770.935261304312 -0.000000160549 -770.935261301334 0.000000002978 -770.935261313393 -0.000000012059 -770.935261314389 -0.000000000997 -770.935261314473 -0.000000000084 -770.935261314485 -0.000000000012 -770.935261314 15 7.683007929953e+02 -2.824821378853e+03 7.805869949380e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27405429. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.31218201e-01 6.11606371e-01 -3.18154221e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.024717600 -0.028534339 0.009049576 0.003047968 0.007557838 -0.003917271 -0.001561316 -0.005484706 -0.005203053 -0.003420313 0.002880487 -0.000130791 0.000972536 0.008843993 -0.001626746 -0.002510642 -0.008349500 -0.003082186 0.012841719 0.027177753 -0.007315297 0.005049197 0.018211195 0.005892301 -0.000852819 -0.019949859 0.000356000 -0.004335652 -0.001216189 -0.000956110 -0.003915484 0.003023449 0.000428887 0.002880998 0.000628224 -0.002577712 0.001696535 0.000436058 -0.000490039 -0.000916482 0.000373193 0.000939078 -0.000808077 -0.000131230 0.000777931 0.001927851 0.000001270 -0.001079024 0.002991139 -0.000258791 0.001519625 0.000521405 -0.002383615 -0.001268742 0.005556436 -0.001772769 0.004339798 0.005552602 -0.001052462 0.004343776 0.028534339 0.007935754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -770.941978168058 -770.941993842615 -0.000015674557 -770.941993856000 -0.000000013385 -770.941993913393 -0.000000057393 -770.941993917774 -0.000000004381 -770.941993919577 -0.000000001803 -770.941993919649 -0.000000000071 -770.941993919649 0.000000000000 -770.941993920 8 7.679340581599e+02 -2.809110521625e+03 7.729716325962e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27404426. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 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 -100.669866 -9.952513 -9.917376 -9.912138 -9.911907 -9.906888 -9.902765 -9.900691 -9.900134 -9.148467 -6.973927 -6.960814 -6.960681 -0.808549 -0.747086 -0.712451 -0.676999 -0.630108 -0.585343 -0.533273 -0.516351 -0.456200 -0.437279 -0.426655 -0.406128 -0.386415 -0.374951 -0.362205 -0.353572 -0.345093 -0.331469 -0.324197 -0.281300 -0.251947 -0.247312 -0.238524 -0.233985 -0.209822 -0.026363 -0.014685 0.077992 0.085401 0.100129 0.106507 0.116266 0.119482 0.126123 0.136497 0.144153 0.158860 0.166674 0.180195 0.192909 0.198251 0.207228 0.218832 0.238983 0.249356 0.265003 0.276980 0.278254 0.304701 0.311005 0.319965 0.330548 0.342682 0.353830 0.358758 0.387299 0.394502 0.399153 0.421780 0.428508 0.454469 0.459052 0.465799 0.483861 0.514188 0.536807 0.544351 0.584960 0.613199 0.627939 0.647672 0.685725 0.706733 0.743229 0.772386 0.845644 0.874600 0.903416 0.928327 0.952063 0.960237 0.993188 1.008082 1.065051 1.081233 1.095547 1.133331 1.155953 1.179952 1.209945 1.279909 1.286680 1.341668 1.488735 5.919611 5.930588 5.942450 8.665820 22.370211 22.470655 22.549782 22.587652 22.645017 22.647875 22.651409 22.719148 217.538345 137.017176 15.958244 15.958253 15.957217 15.957602 15.957653 15.957580 15.956045 15.958016 21.398394 20.480224 20.497247 20.497427 1.432200 2.274992 1.767679 1.433358 1.999358 1.557096 1.392240 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl C C C C C C C C H H H H H H H H H H H -0.028560 -0.216226 -0.173769 -0.068861 -0.452946 -0.462194 -0.713337 -0.215221 -0.211509 0.232621 0.237664 0.268538 0.205941 0.216030 0.214869 0.216002 0.256414 0.267892 0.213096 0.213556 0.00000 -9.90689 -9.90276 -9.90069 -9.90013 -9.14847 -6.97393 -6.96081 -6.96068 -0.80855 -0.74709 -0.71245 -0.67700 -0.63011 -0.58534 -0.53327 -0.51635 -0.45620 -0.43728 -0.42666 -0.40613 -0.38642 -0.37495 -0.36220 -0.35357 -0.34509 -0.33147 -0.32420 -0.28130 -0.25195 -0.24731 -0.23852 -0.23399 -0.20982 -0.02636 -0.01469 0.07799 0.08540 0.10013 0.10651 0.11627 0.11948 0.12612 0.13650 0.14415 0.15886 0.16667 0.18019 0.19291 0.19825 0.20723 0.21883 0.23898 0.24936 0.26500 0.27698 0.27825 0.30470 0.31100 0.31996 0.33055 0.34268 0.35383 0.35876 0.38730 0.39450 0.39915 0.42178 0.42851 0.45447 0.45905 0.46580 0.48386 0.51419 0.53681 0.54435 0.58496 0.61320 0.62794 0.64767 0.68572 0.70673 0.74323 0.77239 0.84564 0.87460 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0.88654 -0.85761 0.65181 0.72677 0.33562 0.21406 -0.61400 0.18833 0.90101 0.78668 -0.89205 -0.57432 -0.69953 -0.33366 0.67806 -0.04056 0.12331 -0.04407 -1.24623 0.10253 -0.81832 -0.08143 0.14356 -2.03524 -2.16355 1.42638 -0.34338 1.44467 -1.34078 -0.98491 -1.13036 -0.33661 -0.05402 0.32399 0.73888 -0.53314 -0.20201 0.38515 0.43808 0.42726 -0.59415 -1.32943 0.08674 0.76318 -0.96210 2.48231 0.49712 0.45816 2.42343 1.48431 -1.85951 0.04497 0.00882 -0.03720 -0.05056 -0.13777 -0.04077 -0.01201 -0.05197 -0.03275 0.02801 0.00521 0.03650 -0.00923 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22405 0.97388 1.01263 1.07837 0.93001 1.79600 1.78936 1.80205 0.22851 0.22900 0.22812 0.82969 0.74605 0.90635 0.87609 0.72168 0.98113 1.17429 0.81428 0.73239 0.54285 0.86389 0.86761 0.89567 0.10488 0.07835 0.14409 1.17427 0.81428 0.73320 0.53144 0.89705 0.84127 0.89736 0.12111 0.00356 0.15178 1.17423 0.81429 0.73324 0.47710 0.84376 0.91145 0.90117 -0.08486 0.15115 0.14025 1.17426 0.81423 0.72621 0.65222 0.87387 0.89935 0.90535 0.11607 0.15581 0.13388 1.17426 0.81424 0.72607 0.65615 0.87985 0.89841 0.90249 0.11796 0.16332 0.13065 1.17449 0.81406 0.73359 0.82591 0.84929 0.76655 0.95992 0.12041 0.15459 0.26945 1.17445 0.81421 0.75037 0.51673 0.84339 0.91064 0.82782 0.17726 0.00444 0.19140 1.17445 0.81420 0.75104 0.51786 0.83292 0.92944 0.81775 0.15527 0.04367 0.16958 0.51662 0.25193 0.51592 0.24442 0.51254 0.21934 0.51058 0.28077 0.50846 0.27295 0.50859 0.27489 0.50987 0.27067 0.51155 0.23574 0.51099 0.21916 0.51570 0.27598 0.51568 0.27565 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl C C C C C C C C H H H H H H H H H H H -0.096775 -0.218304 -0.165329 -0.061774 -0.451251 -0.463384 -0.668276 -0.210704 -0.206183 0.231445 0.239656 0.268119 0.208658 0.218590 0.216512 0.219456 0.252709 0.269842 0.208323 0.208673 0.00000 8.54384916e-01 7.16275039e-01 -2.92761407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1716 1.8206 -0.7441 2.9299 -70.2570 -58.5727 -60.0053 -5.4216 2.7002 0.1794 -7.3120 4.3723 2.9397 -5.4216 2.7002 0.1794 106.7221 21.7839 -0.0097 28.8218 25.3538 2.2633 23.0567 9.1070 1.0745 -0.4958 -1853.8770 -459.4314 -198.1753 -133.2395 9.3813 -93.5893 3.4942 -13.2324 8.0591 -348.6042 -306.8726 -104.3055 1.2676 -6.1773 -34.0466 0 -770.9419939 9.296E-9 7.147E-5 -5.4362849,3.2506764,2.1856085,-4.0308091,2.0075356,0.1333614 C01 [X(C8H11Cl1)] 0.8543849 0.716275 -0.2927614 @ 0.000056748 0.000120483 -0.000021961 -0.000143580 -0.000007384 0.000033164 -0.000028309 -0.000068295 -0.000046427 0.000190052 0.000056348 0.000018851 0.000060954 0.000079342 -0.000027466 -0.000005026 -0.000065725 0.000002317 -0.000267401 -0.000200855 0.000019721 0.000021118 0.000197365 0.000018644 -0.000040680 -0.000172524 -0.000032142 -0.000004694 0.000011120 -0.000001155 -0.000001392 0.000005050 0.000000724 0.000002196 0.000031847 0.000000538 -0.000003023 -0.000005129 -0.000028202 -0.000011486 -0.000028912 -0.000022694 -0.000002739 0.000031147 0.000011129 0.000010387 0.000000380 0.000007689 0.000051640 0.000009106 -0.000016860 0.000051794 0.000004660 -0.000000701 0.000021945 -0.000038960 0.000033571 0.000041498 0.000040933 0.000051259 131.5386 AuxInfo=1/0/N:8,9,5,6,7,2,3,4,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:20ClCCCCCCC3C3HHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s1s4;s5;s6s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000185364 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H11Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 131.5386 0 1 AuxInfo=1/0/N:8,9,5,6,7,2,3,4,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:20ClCCCCCCC3C3HHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s1s4;s5;s6s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5493.inp" -scrdir="/scratch/" chk=000185364-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 000185364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000260 0.000092 0.043038 0.009400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.599757e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 497.2628441083 120 272 120 38 38 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5386 AuxInfo=1/0/N:8,9,5,6,7,2,3,4,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:20ClCCCCCCC3C3HHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s1s4;s5;s6s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.221726 0.000000 3.580121 1.536179 0.000000 2.827697 1.552364 1.536283 0.000000 5.486555 1.528865 2.655825 2.660094 0.000000 4.493510 2.652692 1.528664 2.646981 3.064761 0.000000 1.920653 2.624749 2.633673 1.496844 3.912470 3.930666 0.000000 5.835023 2.552153 2.933785 3.165577 1.518035 2.543453 4.632304 0.000000 5.445675 2.931487 2.552007 3.160673 2.542920 1.517471 4.639105 1.358744 0.000000 4.509319 1.097412 2.250846 2.256836 2.222775 3.553267 2.769733 3.507644 3.962975 0.000000 3.477480 2.251615 1.097012 2.234902 3.559756 2.222334 2.778044 3.967748 3.508441 2.515449 0.000000 3.151690 2.253344 2.241938 1.096248 2.796628 2.787034 2.200813 2.902521 2.898888 3.138407 3.121262 0.000000 5.732871 2.176170 3.481187 3.005591 1.109748 3.995592 4.056357 2.161218 3.346992 2.673960 4.386254 2.956390 0.000000 6.356101 2.158738 3.271621 3.575162 1.111104 3.639518 4.721856 2.149133 3.152645 2.446443 3.987912 3.866785 1.768698 0.000000 5.265362 3.266975 2.161714 3.562840 3.640091 1.110929 4.741253 3.153857 2.148187 3.977142 2.452651 3.857910 4.687645 3.919986 0.000000 4.158677 3.476906 2.170108 2.983953 3.993610 1.109040 4.080395 3.346008 2.160977 4.379766 2.664354 2.938759 4.804972 4.685659 1.769262 0.000000 2.437203 2.773407 2.830735 2.178812 4.220684 4.299305 1.101416 5.138444 5.166959 2.513467 2.611431 3.123375 4.459620 4.820066 4.908354 4.572737 0.000000 2.427641 3.214515 3.567592 2.182487 4.260843 4.796232 1.100450 5.058075 5.266460 3.294845 3.838684 2.536576 4.110851 5.108084 5.682869 4.946713 1.810388 0.000000 6.754878 3.531744 4.027059 4.116708 2.236151 3.529875 5.548220 1.098656 2.124968 4.418621 5.066372 3.685541 2.488102 2.660818 4.076989 4.229021 6.112123 5.838903 0.000000 6.144998 4.024979 3.531016 4.109882 3.529119 2.235702 5.558398 2.124049 1.098689 5.061655 4.418387 3.679971 4.229320 4.075659 2.659812 2.489110 6.155256 6.159924 2.433464 0.000000 C8H11Cl 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 0 131.5386 AuxInfo=1/0/N:8,9,5,6,7,2,3,4,1/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:20ClCCCCCCC3C3HHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s1s4;s5;s6s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.8944904 0.7320152 0.6494463 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= 3240 NPrTT= 15797 LenC2= 3102 LenP2D= 11056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.11D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -770.781118143871 -770.819223617218 -0.038105473347 -770.936459719090 -0.117236101873 -770.939028425573 -0.002568706482 -770.941737519266 -0.002709093694 -770.941793809101 -0.000056289834 -770.941827529104 -0.000033720003 -770.941830131486 -0.000002602382 -770.941995551634 -0.000165420147 -770.941995694307 -0.000000142674 -770.941995686071 0.000000008237 -770.941995725674 -0.000000039603 -770.941995727792 -0.000000002118 -770.941995728017 -0.000000000224 -770.941995728023 -0.000000000007 -770.941995728029 -0.000000000006 -770.941995728 16 7.679340094778e+02 -2.809110505358e+03 7.729716560438e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27404626. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27400946. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.95D-15 1.59D-09 XBig12= 1.20D+02 6.13D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.95D-15 1.59D-09 XBig12= 1.67D+01 1.26D+00. 60 vectors produced by pass 2 Test12= 4.95D-15 1.59D-09 XBig12= 5.91D-02 3.33D-02. 60 vectors produced by pass 3 Test12= 4.95D-15 1.59D-09 XBig12= 2.33D-05 5.30D-04. 30 vectors produced by pass 4 Test12= 4.95D-15 1.59D-09 XBig12= 1.39D-09 3.49D-06. 3 vectors produced by pass 5 Test12= 4.95D-15 1.59D-09 XBig12= 5.22D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 273 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.863 -9.997 93.770 -1.512 1.190 66.934 152.323 -34.242 176.720 0.687 5.097 112.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT518.400S 2017-10-10T19:04:55.000+02:00 -100.66985 -9.95251 -9.91738 -9.91214 -9.91190 -9.90690 -9.90277 -9.90070 -9.90015 -9.14846 -6.97392 -6.96080 -6.96067 -0.80855 -0.74708 -0.71246 -0.67700 -0.63011 -0.58535 -0.53328 -0.51635 -0.45620 -0.43728 -0.42665 -0.40613 -0.38642 -0.37495 -0.36221 -0.35357 -0.34510 -0.33147 -0.32420 -0.28130 -0.25194 -0.24731 -0.23852 -0.23398 -0.20983 -0.02636 -0.01469 0.07799 0.08540 0.10013 0.10649 0.11626 0.11947 0.12612 0.13649 0.14415 0.15885 0.16667 0.18019 0.19289 0.19824 0.20723 0.21883 0.23895 0.24935 0.26500 0.27698 0.27825 0.30470 0.31100 0.31991 0.33055 0.34267 0.35381 0.35876 0.38729 0.39449 0.39915 0.42177 0.42851 0.45446 0.45904 0.46579 0.48385 0.51419 0.53681 0.54435 0.58496 0.61318 0.62793 0.64767 0.68572 0.70676 0.74324 0.77238 0.84563 0.87461 0.90341 0.92832 0.95206 0.96024 0.99319 1.00807 1.06505 1.08121 1.09555 1.13333 1.15595 1.17994 1.20995 1.27992 1.28668 1.34168 1.48873 5.91958 5.93061 5.94246 8.66584 22.37020 22.47065 22.54979 22.58765 22.64501 22.64787 22.65141 22.71913 217.53836 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 Cl C C C C C C C C H H H H H H H H H H H -0.096800 -0.218499 -0.165074 -0.061720 -0.451395 -0.463465 -0.668291 -0.210793 -0.206131 0.231507 0.239620 0.268105 0.208703 0.218647 0.216527 0.219471 0.252711 0.269841 0.208365 0.208673 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl C C C C C C C C -0.096800 0.013008 0.074545 0.206385 -0.024045 -0.027468 -0.145740 -0.002428 0.002542 0.00000 9.44405640e-01 -6.05903817e-01 2.64480325e-01 1.02862502e+02 -9.99708548e+00 9.37701228e+01 -1.51182607e+00 1.18958508e+00 6.69335633e+01 -6.8315 -3.9973 -0.0009 -0.0008 0.0013 12.3527 63.7818 86.7333 126.4076 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 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 63.7448 86.7329 126.3703 230.5743 252.6381 321.0338 386.9949 390.4842 519.4403 552.4434 625.0945 666.8172 760.3023 778.0463 821.8164 874.4913 884.4522 904.6990 937.6629 967.5583 986.8569 1001.5165 1039.0155 1060.7388 1078.6219 1105.8212 1126.9099 1155.7084 1190.6832 1205.3989 1207.8172 1229.7846 1251.5463 1296.5645 1324.6478 1340.0177 1347.2553 1386.7983 1437.8532 1452.9844 1459.9541 1463.4820 1680.4780 2952.7066 2955.8081 2991.9109 2998.9234 3045.8390 3096.4743 3097.9514 3111.3363 3115.7450 3129.5075 3135.3037 4.0267 4.9292 2.4878 2.6124 3.0426 3.0788 2.6150 2.3532 5.7052 3.9567 6.1859 1.1712 3.2818 3.5211 2.2360 2.0643 1.7290 2.1234 2.5591 1.6278 1.6224 1.7535 1.3596 1.5677 1.2353 1.3860 1.8638 1.2268 1.2202 1.1657 1.1674 1.3810 1.1761 1.3895 1.3445 2.0878 1.6517 1.5556 2.2380 1.1545 1.0791 1.2244 6.3995 1.0605 1.0616 1.0983 1.0973 1.0572 1.0855 1.0862 1.0940 1.0959 1.0992 1.1020 0.0096 0.0218 0.0234 0.0818 0.1144 0.1870 0.2307 0.2114 0.9070 0.7115 1.4241 0.3068 1.1177 1.2559 0.8897 0.9301 0.7969 1.0240 1.3257 0.8979 0.9309 1.0363 0.8648 1.0393 0.8468 0.9986 1.3946 0.9654 1.0193 0.9979 1.0034 1.2305 1.0854 1.3762 1.3900 2.2088 1.7663 1.7627 2.7261 1.4360 1.3551 1.5451 10.6479 5.4477 5.4648 5.7925 5.8145 5.7787 6.1320 6.1421 6.2399 6.2681 6.3425 6.3823 1.6705 0.6651 2.4262 2.3689 1.5294 4.3695 2.9116 4.1960 1.4103 1.6504 69.4051 60.0590 6.3102 3.8621 1.6182 1.1676 8.1186 1.4199 5.9907 0.3658 1.5761 3.3434 9.1022 13.7243 8.6407 5.0401 13.9700 9.8001 4.9828 2.5060 7.0336 6.7057 18.7377 12.8708 1.5802 0.7655 3.2052 0.4987 11.7741 6.6543 14.5749 4.2982 4.7493 49.0305 43.7676 27.2052 24.2854 24.6134 1.7957 20.8429 28.0020 11.3220 49.7561 21.3314 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 0.04 0.16 -0.04 0.01 -0.03 -0.09 0.01 -0.14 0.01 -0.06 -0.16 0.03 0.00 0.11 -0.10 0.02 -0.15 0.00 -0.06 -0.21 0.10 -0.01 0.14 0.03 -0.01 0.02 -0.09 0.04 -0.02 -0.17 0.05 -0.20 0.07 -0.09 -0.15 0.12 -0.02 0.13 -0.04 0.03 0.20 -0.24 0.13 -0.13 -0.09 -0.05 -0.30 0.04 -0.26 -0.27 -0.06 0.10 -0.35 0.20 -0.03 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