Gaussian 09 GINC-KIMIK2024 CBGUSER 000100339 EM64L-G09RevD.01 25-Jul-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 329.1368699999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,14,6,7,9,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:20ISS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s2s7;s2s3s5;s6;s6;s10;s11;s1s12s13;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29119.inp" -scrdir="/scratch/" chk=000100339.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 32 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 31.9720718 31.9720718 15.9949146 14.0030740 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 5 0 0 0 2 0 0 0 0 0 0 0 0 0 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 3 4 5 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 8 9 9 7 6 7 9 10 11 8 15 16 12 17 13 18 14 19 14 20 2.0774 1.7917 1.7602 1.6761 1.2291 1.4358 1.4014 1.3942 1.3947 1.3949 1.5022 1.0931 1.0927 1.395 1.0846 1.3949 1.0827 1.3949 1.0871 1.3948 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 5 5 10 4 4 5 2 2 2 7 7 15 2 2 3 6 6 12 6 6 13 10 10 14 11 11 14 1 1 12 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 7 9 9 10 11 11 5 8 8 7 15 16 15 16 16 3 5 5 12 17 17 13 18 18 14 19 19 14 20 20 12 13 13 93.9211 119.1239 124.1376 116.7336 119.9801 120.0158 120.0041 127.4194 120.5867 111.9862 106.5046 110.543 110.2882 109.3217 109.8974 110.2136 120.1471 109.4087 130.3251 119.9968 123.188 116.6626 120.0015 123.6153 115.8781 119.9989 118.8516 121.1423 119.9969 118.8652 121.1146 119.9898 120.0084 120.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 10 10 4 4 4 5 5 5 6 6 17 17 6 6 18 18 10 10 19 19 11 11 20 20 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 15 16 3 5 10 11 10 11 4 8 4 8 2 3 2 3 12 17 12 17 13 18 13 18 2 15 16 2 15 16 14 19 14 19 14 20 14 20 1 13 1 13 1 12 1 12 11.1512 -107.5056 130.3588 166.5771 -9.8516 30.0047 -150.0266 -150.826 29.1427 3.3995 -177.6186 -175.8306 3.1513 -173.6497 10.4019 5.5377 -170.4107 179.9706 4.6134 0.0019 -175.3554 -179.9538 8.5423 0.0149 -171.489 169.0712 -71.4748 49.6092 -9.9896 109.4644 -129.4516 -0.0125 -179.046 175.6404 -3.3931 -0.0212 -178.2825 172.1191 -6.1421 179.9829 0.0062 -1.0062 179.0171 -179.9661 0.0106 -1.7447 178.232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 112 120 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= 5356 NPrTT= 26173 LenC2= 4929 LenP2D= 16331. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 7.00D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00798 0.01297 0.01549 0.01972 0.02056 0.02154 0.02156 0.02156 0.02157 0.02186 0.02220 0.02264 0.03013 0.04516 0.05866 0.07750 0.10781 0.11529 0.14692 0.15497 0.15974 0.15999 0.16035 0.21942 0.22350 0.23221 0.23676 0.24450 0.24876 0.24999 0.25106 0.25352 0.26559 0.28377 0.29238 0.31625 0.34425 0.34502 0.35135 0.35160 0.35483 0.35701 0.38590 0.39824 0.42292 0.42628 0.44157 0.46041 0.46458 0.46813 0.47047 0.50382 0.91140 RFO step: Lambda=-1.44294582D-07. 1 2 3 0.00159875 0.00000233 0.00000000 0.00000182 0.00000093 0.00000093 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 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 4.06444 3.56075 3.45701 3.17031 2.36381 2.74470 2.70085 2.67097 2.66583 2.66704 2.88318 2.08106 2.08086 2.66807 2.06688 2.66650 2.06639 2.66832 2.06566 2.67002 2.06575 1.60789 2.08867 2.12993 2.06454 2.08414 2.09126 2.10757 2.16716 2.16255 1.95348 1.87671 1.92063 1.92234 1.91851 1.91493 1.91052 2.13508 1.92180 2.22623 2.09031 2.10151 2.09134 2.08992 2.10000 2.09325 2.08239 2.09239 2.10840 2.08284 2.09222 2.10812 2.08549 2.08437 2.11332 0.00525 -2.08409 2.09122 3.11102 -0.01817 1.05113 -2.06823 -2.08045 1.08337 -0.01313 3.12639 3.11882 -0.02484 -3.12293 0.03188 0.02854 -3.09984 -3.12131 0.01359 -0.00216 3.13274 3.12478 -0.02154 0.00572 -3.14060 -3.13481 -1.04413 1.05768 0.00884 2.09953 -2.08185 -0.00257 3.13890 -3.13751 0.00396 -0.00448 3.13882 -3.14136 0.00193 -3.14127 0.00379 0.00045 -3.13768 -3.13839 -0.00025 0.00149 3.13962 0.00001 0.00002 0.00002 -0.00003 0.00004 -0.00016 0.00003 0.00005 0.00002 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00007 -0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00018 -0.00019 -0.00011 -0.00010 0.00000 -0.00005 -0.00011 0.00012 -0.00007 -0.00009 0.00008 -0.00004 0.00007 -0.00001 -0.00007 -0.00006 -0.00003 -0.00012 -0.00002 -0.00008 -0.00002 0.00004 0.00021 -0.00009 -0.00013 0.00007 -0.00015 0.00008 0.00014 -0.00019 0.00006 -0.00003 0.00032 -0.00018 0.00014 -0.00026 0.00001 -0.00002 0.00004 -0.00001 -0.00007 0.00007 0.00000 -0.00004 -0.00002 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00114 -0.00147 -0.00157 0.00074 0.00019 0.00045 0.00041 0.00107 0.00103 -0.00123 -0.00130 -0.00182 -0.00189 0.00035 -0.00024 0.00096 0.00037 -0.00011 -0.00028 -0.00007 -0.00024 -0.00005 -0.00036 -0.00009 -0.00040 0.00177 0.00221 0.00215 0.00184 0.00229 0.00222 0.00015 -0.00003 0.00032 0.00014 0.00017 -0.00005 0.00048 0.00026 -0.00007 -0.00007 0.00011 0.00012 -0.00009 -0.00009 0.00014 0.00013 0.00023 0.00015 0.00013 -0.00002 0.00007 -0.00038 0.00012 0.00016 0.00013 0.00012 -0.00016 -0.00003 0.00000 0.00005 0.00002 0.00003 0.00004 0.00005 0.00001 0.00003 0.00001 -0.00002 0.00022 -0.00009 -0.00013 0.00005 -0.00002 -0.00003 -0.00020 0.00008 0.00012 0.00000 -0.00011 0.00022 -0.00001 -0.00013 0.00004 0.00005 0.00002 -0.00008 -0.00002 -0.00016 0.00017 0.00002 -0.00022 0.00019 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00067 -0.00059 -0.00070 -0.00030 0.00017 -0.00166 -0.00163 -0.00181 -0.00177 -0.00082 -0.00113 -0.00068 -0.00099 0.00058 0.00109 0.00044 0.00095 0.00020 -0.00026 0.00016 -0.00029 -0.00004 -0.00031 0.00000 -0.00027 0.00071 0.00056 0.00052 0.00102 0.00088 0.00083 -0.00018 0.00016 0.00028 0.00061 -0.00015 0.00035 0.00012 0.00062 0.00018 0.00003 -0.00015 -0.00031 -0.00002 0.00014 -0.00052 -0.00037 0.00005 -0.00004 0.00002 -0.00012 0.00007 -0.00043 0.00001 0.00028 0.00006 0.00003 -0.00009 -0.00006 0.00006 0.00003 -0.00005 -0.00002 0.00001 -0.00007 -0.00001 -0.00005 -0.00001 0.00001 0.00044 -0.00018 -0.00026 0.00012 -0.00017 0.00005 -0.00006 -0.00011 0.00018 -0.00003 0.00020 0.00004 0.00012 -0.00039 0.00005 0.00003 0.00006 -0.00009 -0.00008 -0.00009 0.00017 -0.00002 -0.00024 0.00026 0.00001 -0.00004 0.00004 -0.00003 -0.00002 0.00005 -0.00001 -0.00006 0.00008 -0.00181 -0.00206 -0.00227 0.00044 0.00036 -0.00121 -0.00122 -0.00074 -0.00074 -0.00204 -0.00243 -0.00250 -0.00289 0.00093 0.00085 0.00140 0.00131 0.00009 -0.00053 0.00010 -0.00053 -0.00009 -0.00067 -0.00010 -0.00068 0.00247 0.00277 0.00267 0.00286 0.00316 0.00305 -0.00003 0.00012 0.00060 0.00075 0.00003 0.00030 0.00061 0.00088 0.00011 -0.00004 -0.00004 -0.00019 -0.00011 0.00004 -0.00039 -0.00023 4.06449 3.56071 3.45703 3.17019 2.36388 2.74428 2.70087 2.67124 2.66589 2.66707 2.88309 2.08099 2.08092 2.66810 2.06683 2.66648 2.06640 2.66825 2.06565 2.66996 2.06575 1.60790 2.08911 2.12976 2.06427 2.08426 2.09110 2.10761 2.16709 2.16243 1.95366 1.87668 1.92084 1.92237 1.91863 1.91454 1.91056 2.13511 1.92186 2.22614 2.09023 2.10142 2.09151 2.08990 2.09976 2.09351 2.08240 2.09234 2.10844 2.08281 2.09220 2.10817 2.08548 2.08430 2.11340 0.00344 -2.08614 2.08895 3.11146 -0.01782 1.04992 -2.06945 -2.08119 1.08263 -0.01517 3.12396 3.11632 -0.02773 -3.12200 0.03273 0.02994 -3.09852 -3.12122 0.01306 -0.00206 3.13221 3.12469 -0.02221 0.00562 -3.14127 -3.13234 -1.04136 1.06034 0.01170 2.10269 -2.07880 -0.00259 3.13902 -3.13691 0.00471 -0.00445 3.13912 -3.14076 0.00281 -3.14116 0.00374 0.00041 -3.13787 -3.13849 -0.00021 0.00110 3.13939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000024 0.009512 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.587432e-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 3 4 5 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 8 9 9 7 6 7 9 10 11 8 15 16 12 17 13 18 14 19 14 20 2.1508 1.8843 1.8294 1.6777 1.2509 1.4524 1.4292 1.4134 1.4107 1.4113 1.5257 1.1012 1.1011 1.4119 1.0937 1.4111 1.0935 1.412 1.0931 1.4129 1.0932 -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|-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 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 8 6 6 7 5 5 10 4 4 5 2 2 2 7 7 15 2 2 3 6 6 12 6 6 13 10 10 14 11 11 14 1 1 12 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 7 9 9 10 11 11 5 8 8 7 15 16 15 16 16 3 5 5 12 17 17 13 18 18 14 19 19 14 20 20 12 13 13 92.1252 119.6722 122.0361 118.2892 119.4123 119.8205 120.7547 124.1689 123.9049 111.9261 107.5276 110.0443 110.1418 109.9225 109.7173 109.4646 122.3311 110.111 127.5535 119.7661 120.4077 119.8251 119.7435 120.3213 119.9346 119.3124 119.885 120.8026 119.3379 119.8754 120.7866 119.4898 119.4255 121.0844 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 10 10 4 4 4 5 5 5 6 6 17 17 6 6 18 18 10 10 19 19 11 11 20 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 15 16 3 5 10 11 10 11 4 8 4 8 2 3 2 3 12 17 12 17 13 18 13 18 2 15 16 2 15 16 14 19 14 19 14 20 14 20 1 13 1 13 1 12 1 0.3006 -119.4093 119.8181 178.2482 -1.0413 60.2253 -118.501 -119.2009 62.0727 -0.7525 179.1289 178.6952 -1.4234 -178.931 1.8264 1.6352 -177.6075 -178.8378 0.7788 -0.1237 179.493 179.0365 -1.2341 0.3276 -179.943 -179.6116 -59.8243 60.6004 0.5066 120.294 -119.2813 -0.1471 179.8457 -179.766 0.2268 -0.2564 179.8412 -179.9869 0.1107 -179.9814 0.2169 0.0258 -179.7759 -179.8162 -0.0144 0.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.1368699999999 AuxInfo=1/0/N:12,13,10,11,8,14,6,7,9,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:20ISS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s2s7;s2s3s5;s6;s6;s10;s11;s1s12s13;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.810159 0.000000 7.206149 2.978420 0.000000 6.909603 3.819935 5.119397 0.000000 6.302955 2.583261 2.788774 2.359649 0.000000 4.867140 3.980703 3.293362 2.861378 1.435815 0.000000 7.091402 2.645002 4.002550 1.229112 1.401399 2.446245 0.000000 8.537956 1.791733 4.214133 2.376166 2.407623 3.754203 1.502159 0.000000 7.178788 1.760240 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0.30581 0.15438 0.29437 -1.02427 0.00344 0.28656 0.46279 0.30158 0.19307 0.00794 -0.28668 -1.20286 1.09073 0.58339 0.32858 -1.90938 0.33538 -0.62022 2.20956 1.52457 -1.71259 -2.33588 -1.08852 2.62669 -0.02193 -0.01000 0.00785 -0.00390 -0.05528 0.07433 0.01686 -0.07862 -0.13490 -0.26127 -0.06882 -0.01413 0.00241 -0.14243 0.11623 -0.00499 -0.03775 -0.02130 -0.08380 -0.06050 -0.00901 -0.01684 -0.02669 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.03468 0.96463 0.71464 1.07252 1.06030 0.26683 0.83494 0.84295 0.00799 0.03503 0.02922 0.74108 1.22729 0.97824 1.00709 1.09379 0.83284 1.79523 1.79194 1.80935 0.21059 0.21132 0.20860 0.66874 0.62598 0.84614 0.42927 0.29206 0.83100 0.74106 1.22733 0.97790 1.00840 1.08013 0.85698 1.80909 1.79087 1.79576 0.20919 0.21297 0.21244 0.83660 0.59294 0.64737 0.82284 0.32456 0.67470 1.13250 0.85916 0.97753 0.84965 1.29523 1.08889 1.00579 0.38075 0.23473 0.34973 1.15917 0.83098 0.82902 0.69687 0.99129 0.98706 1.12671 0.14374 -0.01169 0.41803 1.17430 0.81410 0.76299 0.27586 0.78464 0.95218 0.87224 -0.12401 -0.12402 0.10949 1.17446 0.81406 0.79437 0.18166 0.90856 0.85856 0.75056 0.04044 0.07003 0.13278 1.17413 0.81412 0.71806 0.83007 0.90198 0.86058 0.98345 0.13512 0.09548 0.34521 1.17449 0.81410 0.77860 0.65324 0.86771 0.91944 0.77450 0.24259 0.12881 0.28409 1.17433 0.81403 0.75724 0.51775 0.93122 0.91742 0.79335 0.04033 0.14275 0.21520 1.17434 0.81401 0.75790 0.50804 0.92954 0.91147 0.79810 0.06280 0.15631 0.21176 1.17436 0.81404 0.75582 0.51724 0.92349 0.90860 0.80038 -0.04435 0.12192 0.19085 1.17436 0.81405 0.75656 0.51408 0.92324 0.90766 0.80116 -0.04734 0.12416 0.18863 1.17447 0.81399 0.74624 0.68616 0.80678 0.92595 0.83313 0.02847 0.14289 0.25611 0.50468 0.17809 0.50421 0.17950 0.51307 0.20836 0.51342 0.20210 0.51656 0.22661 0.51662 0.22616 -1.6055 1.5223 -0.0486 2.2130 -103.7703 -117.1100 -109.7199 -8.1732 0.2415 6.7762 6.4298 -6.9099 0.4801 -8.1732 0.2415 6.7762 -130.1545 68.1952 -7.9048 -12.8157 59.3110 -4.7244 -44.0887 28.1559 -1.4740 4.3481 -5805.6306 -1349.1088 -214.5639 -268.0453 22.7400 -143.1122 47.2139 12.5554 16.4057 -1245.9111 -1074.8219 -239.9359 29.3536 5.1908 -57.7707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.1368699999999 AuxInfo=1/0/N:12,13,10,11,8,14,6,7,9,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:20ISS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s2s7;s2s3s5;s6;s6;s10;s11;s1s12s13;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.990775 0.000000 7.163710 3.073087 0.000000 6.948143 3.978232 5.134428 0.000000 6.406602 2.668791 2.775392 2.369716 0.000000 4.954334 4.075366 3.208180 2.859839 1.452435 0.000000 7.207642 2.758599 4.048492 1.250875 1.429230 2.491491 0.000000 8.677906 1.884269 4.325664 2.453902 2.449287 3.815099 1.525711 0.000000 7.269364 1.829371 1.677657 3.611755 1.413415 2.507038 2.440323 2.674457 0.000000 4.430410 5.018163 4.213611 3.079390 2.472259 1.410694 3.110421 4.518122 3.572568 0.000000 4.429762 4.815961 3.386664 3.901384 2.477939 1.411336 3.561237 4.781757 3.161331 2.453189 0.000000 3.099964 6.361239 5.141713 4.227580 3.766127 2.441535 4.436146 5.890362 4.797288 1.411880 2.833372 0.000000 3.099724 6.201244 4.484150 4.861837 3.769050 2.441095 4.764173 6.095338 4.496763 2.832799 1.411052 2.459715 0.000000 2.150810 6.849936 5.241715 4.984115 4.255822 2.803525 5.105231 6.550087 5.157565 2.437047 2.437427 1.412014 1.412913 0.000000 9.232435 2.487095 5.012846 2.796875 3.184685 4.474039 2.164621 1.101247 3.420013 4.903159 5.605444 6.292069 6.854728 7.133946 0.000000 9.203781 2.488356 5.032724 2.798149 3.175856 4.458151 2.161927 1.101144 3.424196 5.262602 5.231347 6.568413 6.543730 7.108951 1.798171 0.000000 5.272771 4.933831 4.599674 2.877849 2.696896 2.179048 2.986558 4.268508 3.765443 1.093745 3.444338 2.173878 3.926532 3.429309 4.410445 5.110114 0.000000 5.272733 4.559771 3.158004 4.297743 2.704309 2.178492 3.775392 4.749976 3.040365 3.443422 1.093487 3.926855 2.174096 3.430235 5.703102 5.053798 4.347130 0.000000 3.170990 7.169487 6.042372 4.812053 4.643875 3.431906 5.161874 6.597065 5.685163 2.173991 3.926468 1.093103 3.451768 2.183902 6.855487 7.313330 2.500512 5.019948 0.000000 3.169907 6.917028 5.029055 5.777655 4.648498 3.431645 5.656908 6.919834 5.231987 3.925947 2.173182 3.451568 1.093150 2.184584 7.753313 7.274971 5.019679 2.501229 4.357858 0.000000 1.0545058 0.1292464 0.1188283 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 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 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= 5356 NPrTT= 26173 LenC2= 4919 LenP2D= 16204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 8.06D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1283.05336776705 -1282.53404643126 0.519321335788 -1282.97851444692 -0.444468015660 -1283.23469195234 -0.256177505416 -1283.26294689147 -0.028254939139 -1283.29270795377 -0.029761062295 -1283.29419092271 -0.001482968938 -1283.29478990463 -0.000598981923 -1283.29481112509 -0.000021220464 -1283.29482313917 -0.000012014074 -1283.29482357380 -0.000000434637 -1283.29482360297 -0.000000029164 -1283.29482361019 -0.000000007224 -1283.29482361077 -0.000000000579 -1283.29482361089 -0.000000000123 -1283.29482361090 -0.000000000009 -1283.29482361091 -0.000000000010 -1283.29482361 17 1.271871622691e+03 -5.038989121664e+03 1.475167029612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746511. IVT= 106301 IEndB= 106301 NGot= 939524096 MDV= 836234001 LenX= 836234001 LenY= 836204999 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.31647371e-01 5.98917585e-01 -1.91082469e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 16 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.023497186 -0.000032742 -0.000096649 -0.039221759 -0.031631188 -0.001646422 0.002971134 -0.006799307 0.000536369 0.019889610 0.030712339 -0.004115307 0.019973847 0.000912736 0.000082505 -0.010399435 -0.005622643 0.001064764 -0.022208808 -0.001816343 -0.003578799 -0.003525203 0.015488402 -0.002560034 0.005796733 -0.012686095 0.007829177 0.003444563 0.009476287 0.014842987 0.005339570 -0.006299187 -0.016475476 0.003486418 0.007841960 0.003551220 0.004221899 -0.007383018 -0.003870092 -0.002378143 -0.000289921 0.000931947 -0.003235785 0.004222447 0.004218636 -0.000951312 0.005316296 -0.001719994 -0.004734201 0.002255856 -0.001893715 -0.007398474 -0.003729922 0.002942482 0.002746199 0.003033512 0.001219514 0.002685961 -0.002969470 -0.001263113 0.039221759 0.010904012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1283.31339798310 -1283.31341538500 -0.000017401893 -1283.31341493760 0.000000447395 -1283.31341554749 -0.000000609885 -1283.31341559025 -0.000000042765 -1283.31341561116 -0.000000020909 -1283.31341561190 -0.000000000740 -1283.31341561197 -0.000000000070 -1283.31341561196 0.000000000013 -1283.31341561195 0.000000000004 -1283.31341561 10 1.270943284751e+03 -5.003978362174e+03 1.458328552336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746511. IVT= 106301 IEndB= 106301 NGot= 939524096 MDV= 836234001 LenX= 836234001 LenY= 836204999 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= 14365 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 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 -88.136202 -88.073846 -18.789835 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.03628 0.95865 0.69883 1.06772 1.06451 0.28535 0.84616 0.84771 0.00782 0.03269 0.03148 0.74112 1.22722 0.97917 1.00675 1.09831 0.85429 1.79334 1.79279 1.80757 0.21129 0.21157 0.20929 0.63802 0.63036 0.81792 0.43763 0.41105 0.81157 0.74106 1.22732 0.97792 1.00854 1.08199 0.85836 1.80737 1.79233 1.79572 0.20959 0.21267 0.21235 0.81321 0.61152 0.64831 0.79483 0.38872 0.64784 1.13256 0.85910 0.98094 0.85934 1.26650 1.08458 1.01582 0.37444 0.26407 0.34098 1.15924 0.83095 0.82576 0.73193 0.97288 0.99248 1.10910 0.13931 0.06251 0.38214 1.17435 0.81410 0.76088 0.32950 0.77729 0.91684 0.88433 -0.16292 0.00497 0.01065 1.17457 0.81408 0.79637 0.21198 0.89514 0.83130 0.74541 0.05541 0.06834 0.13816 1.17426 0.81415 0.71724 0.83390 0.88209 0.84310 0.95571 0.13031 0.14242 0.28763 1.17462 0.81409 0.77852 0.66884 0.85053 0.88486 0.76956 0.23429 0.14492 0.26713 1.17440 0.81403 0.75862 0.53480 0.91965 0.86398 0.82752 0.05746 0.17076 0.19565 1.17440 0.81404 0.75938 0.52381 0.92205 0.86262 0.82475 0.06582 0.18340 0.18102 1.17440 0.81410 0.75758 0.52196 0.91440 0.86337 0.83439 -0.04413 0.14537 0.15800 1.17440 0.81410 0.75780 0.51933 0.91123 0.86331 0.83753 -0.06143 0.14679 0.17137 1.17456 0.81402 0.74862 0.68115 0.77760 0.87980 0.85691 0.07723 0.16195 0.19612 0.50131 0.19256 0.50105 0.19123 0.51182 0.23233 0.51136 0.21905 0.51254 0.23245 0.51256 0.23210 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I S S O N C C C C C C C C C H H H H H H 0.122810 0.320728 0.170351 -0.178327 -0.206305 0.490015 0.269241 -0.780817 -0.587366 -0.316858 -0.311284 -0.139428 -0.134426 -0.367980 0.306123 0.307725 0.255849 0.269590 0.255014 0.255345 0.00000 -5.93884501e-01 5.05283864e-01 -2.11083588e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5095 1.2843 -0.5365 2.0533 -102.4933 -117.6284 -109.6147 -7.4024 2.8471 10.6205 7.4189 -7.7163 0.2975 -7.4024 2.8471 10.6205 -136.9875 62.8140 -44.3746 -24.4301 55.9671 -25.4930 -39.1266 25.2892 -10.0122 3.4544 -5906.7777 -1193.5752 -404.5700 -229.6132 170.5747 -117.9957 153.6418 151.3679 120.6298 -1245.8848 -1128.0181 -248.6169 72.3925 43.3249 -46.5319 0 -1283.3134156 4.855E-9 5.264E-5 5.5157353,-5.7368936,0.2211583,-5.5035257,2.116777,7.8960733 C01 [X(C9H6I1N1O1S2)] -0.5938845 0.5052839 -0.2110836 @ 0.000005187 -0.000002840 -0.000005660 -0.000017915 -0.000010235 0.000009089 0.000002619 0.000028709 -0.000014966 0.000029782 0.000029991 0.000011107 0.000262140 0.000054597 -0.000046440 -0.000185855 -0.000037338 -0.000017130 -0.000150831 -0.000029788 0.000044599 0.000033889 0.000031252 -0.000018788 -0.000010988 -0.000064198 0.000056679 0.000038117 0.000017125 0.000052864 0.000047376 -0.000009637 -0.000042027 0.000019870 -0.000000063 -0.000028909 0.000018186 -0.000003387 0.000028520 -0.000048099 0.000004871 -0.000009113 0.000000831 -0.000009017 -0.000001843 0.000014227 0.000001304 -0.000005106 -0.000017531 0.000004130 -0.000024839 -0.000031692 -0.000009463 0.000025431 -0.000002727 -0.000007599 0.000005148 -0.000006585 0.000011587 -0.000018615 329.1368699999999 AuxInfo=1/0/N:12,13,10,11,8,14,6,7,9,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:20ISS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s2s7;s2s3s5;s6;s6;s10;s11;s1s12s13;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000100339 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H6INOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.1368699999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,14,6,7,9,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:20ISS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s2s7;s2s3s5;s6;s6;s10;s11;s1s12s13;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29645.inp" -scrdir="/scratch/" chk=000100339-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 000100339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 32 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 31.9720718 31.9720718 15.9949146 14.0030740 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 5 0 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000205 0.000063 0.056396 0.021123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.097414e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.3931733811 169 379 169 57 57 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 0 329.1368699999999 AuxInfo=1/0/N:12,13,10,11,8,14,6,7,9,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:20ISS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s2s7;s2s3s5;s6;s6;s10;s11;s1s12s13;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.990775 0.000000 7.163710 3.073086 0.000000 6.948143 3.978231 5.134427 0.000000 6.406603 2.668791 2.775392 2.369716 0.000000 4.954334 4.075366 3.208180 2.859839 1.452436 0.000000 7.207643 2.758599 4.048492 1.250874 1.429231 2.491492 0.000000 8.677906 1.884269 4.325664 2.453902 2.449287 3.815099 1.525711 0.000000 7.269364 1.829370 1.677657 3.611754 1.413414 2.507039 2.440324 2.674456 0.000000 4.430410 5.018162 4.213612 3.079390 2.472259 1.410694 3.110421 4.518122 3.572569 0.000000 4.429763 4.815960 3.386664 3.901383 2.477939 1.411335 3.561237 4.781757 3.161331 2.453189 0.000000 3.099964 6.361239 5.141714 4.227580 3.766127 2.441535 4.436147 5.890362 4.797289 1.411880 2.833371 0.000000 3.099724 6.201243 4.484150 4.861836 3.769050 2.441094 4.764173 6.095338 4.496763 2.832799 1.411052 2.459715 0.000000 2.150810 6.849935 5.241715 4.984115 4.255823 2.803524 5.105231 6.550087 5.157565 2.437047 2.437427 1.412014 1.412912 0.000000 9.232436 2.487095 5.012846 2.796875 3.184685 4.474040 2.164621 1.101247 3.420013 4.903160 5.605443 6.292069 6.854728 7.133947 0.000000 9.203781 2.488356 5.032723 2.798149 3.175856 4.458152 2.161926 1.101144 3.424195 5.262602 5.231347 6.568413 6.543730 7.108951 1.798172 0.000000 5.272771 4.933830 4.599673 2.877849 2.696896 2.179049 2.986558 4.268508 3.765443 1.093745 3.444338 2.173879 3.926532 3.429310 4.410445 5.110114 0.000000 5.272733 4.559771 3.158004 4.297743 2.704310 2.178492 3.775392 4.749976 3.040365 3.443422 1.093487 3.926854 2.174096 3.430235 5.703103 5.053798 4.347130 0.000000 3.170990 7.169487 6.042372 4.812054 4.643875 3.431906 5.161875 6.597065 5.685164 2.173991 3.926468 1.093103 3.451769 2.183903 6.855488 7.313330 2.500512 5.019948 0.000000 3.169907 6.917027 5.029055 5.777655 4.648498 3.431644 5.656908 6.919834 5.231987 3.925947 2.173183 3.451568 1.093150 2.184584 7.753313 7.274970 5.019678 2.501228 4.357859 0.000000 C9H6INOS2 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 0 329.1368699999999 AuxInfo=1/0/N:12,13,10,11,8,14,6,7,9,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:20ISS1O1NC3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4s5;s2s7;s2s3s5;s6;s6;s10;s11;s1s12s13;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.0545060 0.1292464 0.1188283 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= 5356 NPrTT= 26173 LenC2= 4919 LenP2D= 16204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 8.06D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 167 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1283.08508761398 -1282.60617488900 0.478912724976 -1283.04671466907 -0.440539780072 -1283.29646252352 -0.249747854446 -1283.29570375426 0.000758769259 -1283.31141185241 -0.015708098153 -1283.31277905812 -0.001367205713 -1283.31338169827 -0.000602640149 -1283.31340047870 -0.000018780427 -1283.31342094823 -0.000020469527 -1283.31342157424 -0.000000626014 -1283.31342166393 -0.000000089689 -1283.31342167114 -0.000000007212 -1283.31342167275 -0.000000001603 -1283.31342167276 -0.000000000016 -1283.31342167273 0.000000000034 -1283.31342167 16 1.270943227975e+03 -5.003978357561e+03 1.458328534533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746783. IVT= 106573 IEndB= 106573 NGot= 939524096 MDV= 836233729 LenX= 836233729 LenY= 836204727 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523723 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105646554. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 62 vectors produced by pass 0 Test12= 1.01D-14 1.59D-09 XBig12= 5.09D+02 1.07D+01. AX will form 62 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.01D-14 1.59D-09 XBig12= 1.72D+02 2.67D+00. 60 vectors produced by pass 2 Test12= 1.01D-14 1.59D-09 XBig12= 2.99D+00 3.37D-01. 60 vectors produced by pass 3 Test12= 1.01D-14 1.59D-09 XBig12= 4.61D-03 1.02D-02. 57 vectors produced by pass 4 Test12= 1.01D-14 1.59D-09 XBig12= 3.47D-06 1.75D-04. 14 vectors produced by pass 5 Test12= 1.01D-14 1.59D-09 XBig12= 4.23D-10 2.97D-06. 3 vectors produced by pass 6 Test12= 1.01D-14 1.59D-09 XBig12= 6.62D-14 4.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 316 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.585 11.224 151.666 -2.698 7.548 88.663 437.867 41.111 389.704 -9.549 15.914 167.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT965S 2017-07-25T21:02:00.000+02:00 -88.13620 -88.07385 -18.78984 -14.10028 -10.05455 -10.03160 -9.97947 -9.97320 -9.97242 -9.93946 -9.93941 -9.93784 -9.93773 -7.73724 -7.67576 -5.76012 -5.75554 -5.74683 -5.69896 -5.69319 -5.68590 -1.00631 -0.93048 -0.81659 -0.77954 -0.73975 -0.71467 -0.70928 -0.64924 -0.64811 -0.59907 -0.58625 -0.57763 -0.53268 -0.47115 -0.46933 -0.44420 -0.43986 -0.43189 -0.41915 -0.40733 -0.40039 -0.38484 -0.36279 -0.35846 -0.34944 -0.34661 -0.33814 -0.32854 -0.28514 -0.26112 -0.25587 -0.25079 -0.24573 -0.23078 -0.22498 -0.20824 -0.11275 -0.07941 -0.07756 -0.06492 -0.05064 -0.03884 -0.00764 0.03426 0.04155 0.04665 0.05990 0.06369 0.07457 0.09227 0.12083 0.12554 0.12918 0.13279 0.14956 0.15732 0.16395 0.18959 0.20248 0.20682 0.22425 0.23817 0.24844 0.26083 0.26569 0.27656 0.28926 0.29491 0.30653 0.32287 0.32486 0.33277 0.34699 0.35122 0.36520 0.37132 0.38414 0.39335 0.39649 0.40561 0.41139 0.42091 0.42343 0.42716 0.45701 0.46274 0.47546 0.49400 0.52583 0.53263 0.55599 0.56108 0.58281 0.59244 0.60789 0.61177 0.62820 0.63170 0.64770 0.68533 0.70667 0.74488 0.75611 0.76238 0.79054 0.80573 0.82791 0.87506 0.88336 0.90654 0.92651 0.93161 0.94871 0.95920 0.96980 1.04101 1.04305 1.06012 1.09497 1.15308 1.19150 1.21473 1.33210 1.40278 1.44139 1.65016 5.07610 5.08257 5.11077 5.15152 5.17420 5.18325 7.29392 7.45180 12.85421 22.26318 22.37871 22.39221 22.49024 22.54345 22.55972 22.60015 22.65676 22.74540 31.46517 41.50920 191.52506 191.70972 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 I S S O N C C C C C C C C C H H H H H H 0.122827 0.320651 0.170406 -0.178343 -0.206338 0.490016 0.269248 -0.780802 -0.587293 -0.317006 -0.311252 -0.139408 -0.134410 -0.367971 0.306121 0.307723 0.255874 0.269622 0.254996 0.255338 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 I S S O N C C C C C C C C C 0.122827 0.320651 0.170406 -0.178343 -0.206338 0.490016 0.269248 -0.166958 -0.587293 -0.061132 -0.041630 0.115589 0.120928 -0.367971 0.00000 -5.60327235e-01 -5.71462771e-01 1.09456768e-01 2.54584839e+02 1.12239700e+01 1.51666081e+02 -2.69821782e+00 7.54774944e+00 8.86627293e+01 -3.3379 -1.3316 -0.0026 -0.0002 0.0004 4.2775 36.8483 41.2545 51.9705 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 36.8152 41.2260 51.9667 103.1523 116.2998 136.8248 153.8040 214.2714 259.5881 325.1188 362.8325 392.7477 400.9740 406.1005 487.2035 507.2053 519.2008 542.8804 593.0168 628.1846 656.9389 708.0589 725.1901 777.9097 822.6748 826.5299 891.0093 934.4839 956.2579 965.6010 991.3297 1012.9477 1053.9976 1112.0581 1118.0686 1153.2697 1189.3624 1217.4805 1230.9656 1293.3632 1300.8269 1367.8012 1389.5257 1423.8004 1468.6916 1582.5286 1591.9709 1646.1709 3049.0854 3121.2360 3160.9222 3161.6010 3178.9085 3182.7642 9.2133 4.8773 14.3990 9.4858 3.2379 10.0692 15.9702 6.2197 14.7201 6.9681 9.7424 10.5464 7.6995 2.8561 4.3708 13.9294 5.3517 4.8897 4.6065 6.4135 7.4903 4.2881 4.9218 4.7697 1.2827 1.6478 1.6270 3.6111 1.6316 1.3911 6.0440 9.2980 2.4198 1.3723 1.1643 4.6014 1.1554 4.7906 1.4485 1.3444 4.9437 7.0384 3.2269 1.0773 2.4204 7.8699 6.3041 12.5602 1.0570 1.1066 1.0891 1.0890 1.0972 1.0982 0.0074 0.0049 0.0229 0.0595 0.0258 0.1111 0.2226 0.1682 0.5844 0.4340 0.7557 0.9585 0.7294 0.2775 0.6113 2.1113 0.8500 0.8491 0.9545 1.4911 1.9046 1.2666 1.5250 1.7006 0.5115 0.6633 0.7610 1.8580 0.8790 0.7642 3.4995 5.6210 1.5838 0.9999 0.8575 3.6058 0.9630 4.1837 1.2932 1.3250 4.9288 7.7584 3.6709 1.2867 3.0761 11.6123 9.4133 20.0539 5.7900 6.3520 6.4113 6.4134 6.5327 6.5548 0.1919 0.5298 1.4335 4.2364 5.0420 0.6904 0.3632 0.0645 2.6462 5.0587 17.6125 1.7585 2.6415 0.7845 6.0215 2.5943 4.7096 41.5450 0.5263 0.5756 7.6471 4.5068 0.5997 80.1886 3.3843 34.4488 7.2619 10.3728 2.9490 0.7654 38.4153 73.6653 17.5710 6.7117 0.1663 71.5558 12.6026 402.4796 98.1551 15.6384 128.7416 2.4577 9.4445 16.3177 131.3573 1.5970 17.0596 223.8934 3.9501 0.0090 1.3655 2.9425 4.4090 0.8772 53 16 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.02 0.08 -0.05 0.04 0.09 -0.17 0.21 -0.06 -0.01 -0.16 -0.06 0.17 -0.01 -0.07 0.08 -0.01 -0.14 0.12 -0.09 -0.03 0.08 -0.09 0.07 -0.05 0.08 -0.02 -0.02 -0.02 -0.01 0.02 0.00 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