Gaussian 09 GINC-KIMIK2068 CBGUSER 000284437 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.0645699999999 0 1 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,3,4,2/E:(3,4)(5,6)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22ISO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;s2;s1s5s6;s2;s5;s5;s9;s10;s11s12;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3992.inp" -scrdir="/scratch/" chk=000284437.chk nprocshared=4 mem=3GB #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 000284437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 2 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 7 3 4 6 8 7 9 10 7 14 15 16 17 11 18 12 19 13 20 13 21 22 2.131 1.4474 1.4474 1.7477 1.7584 1.4713 1.404 1.404 1.3226 1.0995 1.0962 1.1023 1.0961 1.3968 1.0902 1.3968 1.0902 1.399 1.0896 1.399 1.0896 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 7 7 9 2 2 7 1 1 5 2 2 2 15 15 16 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 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 4 6 8 6 8 8 9 10 10 7 14 14 5 6 6 15 16 17 16 17 17 11 18 18 12 19 19 13 20 20 13 21 21 12 22 22 120.1857 108.6823 107.7201 108.6711 107.7237 102.4132 119.8655 119.8665 120.268 127.3554 114.8359 117.8087 110.2477 125.3753 124.377 113.7786 111.3928 113.7804 104.7788 107.5604 104.7789 119.634 120.0691 120.294 119.6341 120.0689 120.2941 120.2032 119.7961 120.0002 120.2032 119.7965 119.9998 120.0566 119.9715 119.9713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 3 4 4 4 6 6 6 9 9 10 10 7 7 10 10 7 7 9 9 2 2 14 14 5 5 18 18 5 5 19 19 9 9 20 20 10 10 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 14 7 14 7 14 15 16 17 15 16 17 15 16 17 1 6 1 6 11 18 11 18 12 19 12 19 1 5 1 5 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 -66.1234 113.8877 66.2935 -113.6954 -179.9151 0.096 -52.6734 65.4899 -176.3456 176.3104 -65.5262 52.6383 61.8241 179.9874 -61.8481 -90.0397 89.9536 90.0221 -89.9846 -179.5994 1.0165 0.3386 -179.0456 179.5991 -1.0169 -0.3388 179.0452 -0.0064 -179.9986 179.9822 -0.01 -0.126 -179.8586 179.2567 -0.4759 0.1266 179.8587 -179.256 0.4761 -0.085 -179.8004 179.6471 -0.0684 0.0847 179.8001 -179.6469 0.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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 22 22 22 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= 4950 NPrTT= 24374 LenC2= 4540 LenP2D= 15111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.07D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00921 0.01062 0.01146 0.01774 0.01985 0.02064 0.02078 0.02088 0.02105 0.02110 0.02115 0.02118 0.02126 0.02197 0.03113 0.06470 0.06902 0.09118 0.09720 0.10948 0.12494 0.14133 0.14313 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16048 0.17292 0.21165 0.21990 0.22000 0.22066 0.23565 0.24535 0.25000 0.25579 0.26736 0.29843 0.33458 0.33708 0.34112 0.34343 0.34784 0.34809 0.34864 0.34882 0.34933 0.36887 0.41492 0.41702 0.45186 0.45822 0.45875 0.47006 0.49139 0.63265 0.97112 RFO step: Lambda=-2.29535700D-05. 1 2 3 0.00246663 0.00000360 0.00000000 0.00000238 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 4.08236 3.08040 3.08042 3.61712 3.63534 2.81539 2.68297 2.68297 2.54810 2.07294 2.07637 2.07599 2.07637 2.66778 2.06967 2.66777 2.06967 2.67273 2.06964 2.67274 2.06963 2.06980 2.10567 1.92048 1.86935 1.92028 1.86937 1.74149 2.09674 2.09668 2.08976 2.19321 1.94524 2.14473 2.01238 2.13824 2.13256 1.87476 1.81793 1.87474 1.95165 1.98201 1.95166 2.09385 2.08693 2.10239 2.09386 2.08692 2.10238 2.09864 2.08838 2.09617 2.09863 2.08839 2.09617 2.09162 2.09577 2.09579 -1.17956 1.96232 1.18128 -1.96003 -3.14076 0.00112 -0.93179 1.14070 -3.06999 3.06942 -1.14127 0.93122 1.06892 3.14141 -1.06927 -1.57272 1.56860 1.57281 -1.56906 -3.13142 0.01659 0.00625 -3.12892 3.13140 -0.01670 -0.00627 3.12881 -0.00020 -3.14150 3.14107 -0.00023 -0.00320 3.14006 3.13191 -0.00801 0.00323 -3.14005 -3.13179 0.00811 0.00014 -3.13857 3.14005 0.00135 -0.00016 3.13855 -3.14005 -0.00134 0.00015 0.00207 0.00207 -0.00132 -0.00093 0.00075 0.00019 0.00020 -0.00012 -0.00014 0.00014 0.00008 0.00014 0.00023 0.00009 0.00023 0.00009 0.00025 0.00009 0.00025 0.00009 0.00010 0.00020 -0.00010 -0.00015 -0.00009 -0.00015 0.00031 0.00003 0.00003 -0.00005 -0.00033 -0.00002 0.00035 -0.00015 0.00036 -0.00020 -0.00003 -0.00012 -0.00003 0.00004 0.00007 0.00004 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00006 0.00005 0.00005 0.00000 0.00000 0.00005 0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00232 0.00371 0.00371 -0.00292 -0.00087 0.00001 -0.00049 -0.00049 -0.00138 -0.00030 0.00023 0.00020 0.00023 0.00001 -0.00032 0.00001 -0.00032 -0.00061 -0.00021 -0.00060 -0.00021 -0.00018 0.00317 -0.00124 -0.00056 -0.00124 -0.00055 -0.00011 0.00007 0.00006 -0.00013 -0.00020 -0.00499 0.00519 -0.00255 0.00421 -0.00166 -0.00059 0.00014 -0.00061 -0.00016 0.00122 -0.00016 0.00007 -0.00001 -0.00006 0.00006 -0.00001 -0.00006 0.00002 0.00039 -0.00041 0.00002 0.00039 -0.00041 -0.00002 0.00002 0.00002 -0.00130 -0.00129 0.00089 0.00090 -0.00020 -0.00019 0.00199 0.00161 0.00122 -0.00120 -0.00158 -0.00197 0.00039 0.00001 -0.00038 -0.00086 -0.00089 0.00083 0.00080 -0.00118 -0.00039 -0.00286 -0.00207 0.00119 0.00039 0.00286 0.00206 -0.00005 -0.00001 -0.00006 -0.00003 0.00129 0.00050 0.00050 -0.00030 -0.00130 -0.00051 -0.00050 0.00029 0.00028 -0.00172 0.00108 -0.00092 -0.00028 0.00172 -0.00107 0.00093 0.00089 0.00197 0.00197 -0.00363 -0.00261 0.00236 0.00064 0.00064 0.00017 -0.00039 0.00006 -0.00001 0.00007 0.00033 0.00047 0.00033 0.00047 0.00090 0.00036 0.00089 0.00037 0.00034 -0.00014 -0.00001 -0.00071 0.00004 -0.00074 0.00192 0.00002 0.00002 -0.00003 -0.00220 0.00202 0.00018 0.00059 -0.00072 0.00013 0.00045 -0.00028 0.00046 -0.00030 0.00003 -0.00030 0.00010 0.00009 -0.00019 0.00010 0.00010 -0.00019 -0.00011 -0.00023 0.00033 -0.00011 -0.00022 0.00033 0.00003 -0.00002 -0.00002 -0.00008 -0.00017 -0.00025 -0.00034 -0.00017 -0.00026 -0.00027 -0.00055 -0.00082 0.00088 0.00060 0.00033 0.00028 0.00000 -0.00027 0.00105 0.00120 -0.00129 -0.00113 0.00087 -0.00091 0.00319 0.00141 -0.00089 0.00093 -0.00321 -0.00139 0.00011 -0.00005 0.00021 0.00004 -0.00170 -0.00077 0.00009 0.00102 0.00174 0.00081 -0.00010 -0.00103 0.00022 0.00249 -0.00072 0.00155 -0.00024 -0.00251 0.00070 -0.00157 -0.00143 0.00568 0.00568 -0.00654 -0.00348 0.00236 0.00015 0.00015 -0.00121 -0.00070 0.00030 0.00019 0.00030 0.00034 0.00015 0.00034 0.00015 0.00029 0.00015 0.00029 0.00015 0.00016 0.00303 -0.00125 -0.00128 -0.00120 -0.00129 0.00180 0.00009 0.00007 -0.00016 -0.00240 -0.00297 0.00537 -0.00196 0.00349 -0.00153 -0.00014 -0.00014 -0.00015 -0.00046 0.00125 -0.00046 0.00017 0.00009 -0.00025 0.00017 0.00009 -0.00025 -0.00009 0.00017 -0.00008 -0.00009 0.00017 -0.00008 0.00000 0.00000 0.00000 -0.00138 -0.00146 0.00063 0.00056 -0.00037 -0.00045 0.00172 0.00106 0.00040 -0.00032 -0.00098 -0.00164 0.00068 0.00002 -0.00065 0.00019 0.00031 -0.00046 -0.00033 -0.00031 -0.00130 0.00033 -0.00066 0.00030 0.00132 -0.00035 0.00067 0.00007 -0.00007 0.00015 0.00002 -0.00041 -0.00028 0.00059 0.00073 0.00044 0.00029 -0.00059 -0.00074 0.00050 0.00077 0.00036 0.00063 -0.00051 -0.00078 -0.00037 -0.00064 4.08093 3.08608 3.08610 3.61057 3.63186 2.81775 2.68311 2.68312 2.54689 2.07224 2.07666 2.07617 2.07666 2.66812 2.06982 2.66811 2.06982 2.67302 2.06979 2.67303 2.06979 2.06995 2.10870 1.91923 1.86807 1.91908 1.86808 1.74329 2.09683 2.09675 2.08960 2.19081 1.94227 2.15011 2.01043 2.14173 2.13103 1.87462 1.81779 1.87458 1.95119 1.98326 1.95120 2.09402 2.08701 2.10214 2.09403 2.08701 2.10213 2.09855 2.08854 2.09609 2.09854 2.08855 2.09609 2.09162 2.09577 2.09579 -1.18094 1.96086 1.18191 -1.95947 -3.14113 0.00067 -0.93007 1.14176 -3.06959 3.06910 -1.14225 0.92958 1.06959 3.14143 -1.06992 -1.57253 1.56891 1.57235 -1.56939 -3.13173 0.01529 0.00659 -3.12958 3.13170 -0.01539 -0.00661 3.12948 -0.00013 -3.14157 3.14123 -0.00021 -0.00362 3.13978 3.13250 -0.00728 0.00367 -3.13976 -3.13238 0.00738 0.00064 -3.13780 3.14042 0.00198 -0.00067 3.13777 -3.14042 -0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002071 0.000350 0.009033 0.002467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.242026e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 2 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 7 3 4 6 8 7 9 10 7 14 15 16 17 11 18 12 19 13 20 13 21 22 2.1603 1.6301 1.6301 1.9141 1.9237 1.4898 1.4198 1.4198 1.3484 1.097 1.0988 1.0986 1.0988 1.4117 1.0952 1.4117 1.0952 1.4144 1.0952 1.4144 1.0952 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0021|-DE/DX = 0.0021|-DE/DX = -0.0013|-DE/DX = -0.0009|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 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 3 3 3 4 4 6 7 7 9 2 2 7 1 1 5 2 2 2 15 15 16 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 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 4 6 8 6 8 8 9 10 10 7 14 14 5 6 6 15 16 17 16 17 17 11 18 18 12 19 19 13 20 20 13 21 21 12 22 22 120.646 110.0356 107.1056 110.0242 107.1067 99.7801 120.1343 120.1309 119.7344 125.6617 111.4541 122.8842 115.3011 122.5121 122.1868 107.4156 104.1597 107.4145 111.8212 113.5607 111.8218 119.9687 119.5721 120.4582 119.9694 119.572 120.4576 120.243 119.6551 120.1018 120.2425 119.6558 120.1016 119.841 120.0789 120.0799 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 8 8 3 3 3 4 4 4 6 6 6 9 9 10 10 7 7 10 10 7 7 9 9 2 2 14 14 5 5 18 18 5 5 19 19 9 9 20 20 10 10 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 14 7 14 7 14 15 16 17 15 16 17 15 16 17 1 6 1 6 11 18 11 18 12 19 12 19 1 5 1 5 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 -67.584 112.4326 67.6821 -112.3013 -179.9522 0.0644 -53.3879 65.3574 -175.8972 175.8646 -65.3902 53.3553 61.2444 179.9897 -61.2649 -90.1103 89.8741 90.1153 -89.9003 -179.4171 0.9507 0.3583 -179.2739 179.4163 -0.9571 -0.3591 179.2675 -0.0115 -179.9947 179.9701 -0.0131 -0.1835 179.9123 179.4454 -0.4588 0.1851 -179.9118 -179.4381 0.4649 0.0081 -179.8266 179.9119 0.0771 -0.0089 179.8258 -179.9115 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.0645699999999 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,3,4,2/E:(3,4)(5,6)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22ISO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;s2;s1s5s6;s2;s5;s5;s9;s10;s11s12;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633459 0.000000 3.694569 1.447388 0.000000 3.697382 1.447403 2.509306 0.000000 2.979274 4.136025 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.03884 0.96907 1.08644 0.69348 1.04902 0.80416 0.28847 0.81963 0.03180 0.01311 0.02821 0.74089 1.22761 0.97423 1.00735 1.15294 0.41176 1.79985 1.79987 1.80109 0.20834 0.20836 0.20705 0.75143 0.74825 0.76507 0.46232 0.40785 0.20373 1.13254 0.85908 0.95510 1.02647 1.21367 1.18630 1.01023 0.45978 0.42848 0.29762 1.13254 0.85908 0.95511 1.02645 1.21371 1.18843 1.00804 0.45981 0.43025 0.29587 1.17433 0.81392 0.75669 0.38481 0.88425 0.79963 0.93679 -0.15876 0.19701 -0.14160 1.17423 0.81396 0.75073 0.56440 0.88361 0.94855 0.86059 0.04098 0.07321 0.24980 1.17454 0.81377 0.74390 0.68152 0.93763 0.82473 0.76557 0.07799 0.02675 0.26328 1.17408 0.81425 0.72853 0.77400 0.95906 0.86602 0.97273 0.24243 0.09924 0.21805 1.17437 0.81402 0.75438 0.53384 0.92080 0.76975 0.93280 0.06231 0.21342 0.16773 1.17437 0.81402 0.75438 0.53383 0.92081 0.76986 0.93269 0.06234 0.21360 0.16752 1.17439 0.81413 0.75750 0.50626 0.91708 0.76138 0.94199 0.01981 0.22740 0.09342 1.17439 0.81413 0.75750 0.50627 0.91708 0.76134 0.94203 0.01978 0.22705 0.09380 1.17440 0.81415 0.75704 0.52270 0.93993 0.76014 0.91754 0.14988 0.23392 -0.03555 0.50033 0.22157 0.50078 0.22790 0.49642 0.20443 0.50078 0.22792 0.51597 0.22555 0.51597 0.22556 0.51784 0.24391 0.51784 0.24391 0.51814 0.24345 -3.9258 4.7781 0.0261 6.1841 -98.5007 -92.7112 -100.3059 14.0408 0.0824 0.0404 -1.3281 4.4614 -3.1333 14.0408 0.0824 0.0404 -168.0712 86.8298 0.6183 -5.8605 100.4824 0.5300 -75.1427 39.8671 0.0430 0.3270 -3587.1083 -999.1096 -464.6388 173.0471 1.2089 38.9330 -0.7443 0.5581 -1.5217 -796.1968 -759.8859 -275.1668 -0.0343 0.0519 18.1425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.0645699999999 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,3,4,2/E:(3,4)(5,6)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22ISO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;s2;s1s5s6;s2;s5;s5;s9;s10;s11s12;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635204 0.000000 3.790775 1.630079 0.000000 3.792302 1.630087 2.832531 0.000000 3.104429 4.306278 4.970354 4.970517 0.000000 3.101014 1.914096 2.908411 2.908216 2.485554 0.000000 2.160291 2.913986 3.589556 3.590059 1.489838 1.348395 0.000000 5.469260 1.923739 2.864026 2.864053 5.365898 2.935219 4.255658 0.000000 3.886176 5.140418 6.075277 5.472991 1.419764 3.366787 2.521735 6.080104 0.000000 3.886185 5.140566 5.473275 6.075662 1.419764 3.366930 2.521692 6.079733 2.455807 0.000000 5.095027 6.482009 7.360553 6.873392 2.451760 4.640742 3.815869 7.287602 1.411727 2.829164 0.000000 5.095041 6.482122 6.873735 7.360756 2.451766 4.640842 3.815843 7.287286 2.829176 1.411724 2.447762 0.000000 5.605443 7.060968 7.707166 7.707054 2.833316 5.164286 4.323128 7.824507 2.450446 2.450438 1.414350 1.414351 0.000000 4.143081 2.530415 3.583222 3.582118 2.758579 1.096952 2.151193 2.783163 3.478799 3.479257 4.579644 4.579985 5.043795 0.000000 5.766175 2.484622 3.007042 3.774782 5.328539 3.065816 4.369995 1.098765 6.177475 5.800080 7.278231 6.961829 7.627047 2.709453 0.000000 6.068751 2.437535 3.052415 3.052727 6.354173 3.879375 5.143016 1.098564 7.078227 7.077845 8.325356 8.325025 8.886272 3.858457 1.819749 0.000000 5.766940 2.484605 3.774766 3.006805 5.329016 3.066001 4.370547 1.098765 5.801009 6.177456 6.962639 7.278235 7.627431 2.708960 1.838402 1.819756 0.000000 3.887968 4.964125 6.093840 4.982292 2.179458 3.414908 2.729034 5.916802 1.095221 3.446013 2.181743 3.924354 3.445234 3.600843 6.202044 6.851602 5.520769 0.000000 3.887929 4.964423 4.982850 6.094539 2.179459 3.415193 2.728964 5.916184 3.446014 1.095223 3.924343 2.181735 3.445226 3.601689 5.519488 6.850954 6.201734 4.347042 0.000000 5.868526 7.234148 8.236147 7.450926 3.442441 5.456459 4.692858 7.977816 2.173115 3.924365 1.095204 3.441330 2.180281 5.357113 8.046566 9.001813 7.533881 2.508811 5.019535 0.000000 5.868547 7.234331 7.451490 8.236474 3.442448 5.456614 4.692821 7.977308 3.924376 2.173119 3.441327 1.095203 2.180279 5.357633 7.532839 9.001273 8.046312 5.019545 2.508811 4.348164 0.000000 6.643772 8.140552 8.781684 8.781510 3.928605 6.236791 5.418416 8.835786 3.442330 3.442330 2.180106 2.180117 1.095289 6.053204 8.602098 9.909383 8.602453 4.350261 4.350263 2.512587 2.512601 0.000000 0.6218427 0.3025929 0.2330260 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= 155 155 155 155 155 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4950 NPrTT= 24374 LenC2= 4489 LenP2D= 14839. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.16D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 155 155 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -906.811661666593 -906.724237454011 0.087424212582 -907.118235632620 -0.393998178610 -907.098286153411 0.019949479209 -907.247379632623 -0.149093479212 -907.284061771982 -0.036682139359 -907.287774073868 -0.003712301886 -907.288643114547 -0.000869040679 -907.288682408102 -0.000039293555 -907.288686212966 -0.000003804863 -907.288687051755 -0.000000838789 -907.288687100543 -0.000000048788 -907.288687105923 -0.000000005381 -907.288687107591 -0.000000001668 -907.288687107701 -0.000000000110 -907.288687107707 -0.000000000005 -907.288687108 16 8.976281829540e+02 -3.798107204092e+03 1.158114493578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989908. IVT= 94425 IEndB= 94425 NGot= 402653184 MDV= 325635354 LenX= 325635354 LenY= 325610264 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.54454168e+00 1.87984637e+00 1.02636742e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007002611 -0.010569998 -0.000045448 -0.061840768 0.104115298 0.000564333 0.052490160 -0.084207522 0.167576730 0.052479245 -0.082347914 -0.168487097 0.004501256 0.004873125 0.000008494 -0.035791258 0.036900397 0.000167116 -0.016614762 -0.022293792 -0.000078167 0.027717712 0.068678217 0.000379833 0.003105695 -0.000374662 -0.007907268 0.003113202 -0.000440276 0.007900569 -0.005334674 0.001037316 -0.009157767 -0.005331070 0.000958493 0.009166888 -0.011188043 0.002343145 0.000013689 0.001705049 -0.000949166 -0.000002655 -0.006299923 -0.003928737 0.005263814 -0.000092522 -0.011168600 -0.000060382 -0.006296220 -0.003863368 -0.005312586 0.002296049 -0.000327282 -0.002571021 0.002295805 -0.000354052 0.002570894 -0.001852008 0.000549221 -0.003496207 -0.001851238 0.000519565 0.003502457 -0.004214298 0.000850590 0.000003781 0.168487097 0.039020603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -907.367114818262 -907.367150703590 -0.000035885328 -907.367122870922 0.000027832668 -907.367165063244 -0.000042192322 -907.367165879436 -0.000000816192 -907.367165961259 -0.000000081822 -907.367165974813 -0.000000013554 -907.367165975405 -0.000000000593 -907.367165975531 -0.000000000126 -907.367165975537 -0.000000000006 -907.367165975526 0.000000000011 -907.367165975555 -0.000000000030 -907.367165976 12 8.958751963208e+02 -3.725447945718e+03 1.123265970254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989908. IVT= 94425 IEndB= 94425 NGot= 402653184 MDV= 325635354 LenX= 325635354 LenY= 325610264 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= 12403 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 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 -88.295235 -18.758578 -18.758572 -9.992459 -9.963949 -9.952558 -9.950164 -9.931114 -9.931095 -9.928706 -9.928332 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0.822995 0.824082 0.864024 0.879346 0.886287 0.899536 0.905308 0.940085 0.979465 0.990918 1.011241 1.032755 1.048189 1.084253 1.097172 1.117176 1.138893 1.225567 1.239052 1.282998 1.332533 1.464433 1.482833 5.063014 5.071111 5.118042 7.308255 12.969537 22.257273 22.436272 22.505065 22.528454 22.536147 22.620270 22.644385 22.673501 22.752281 41.402409 41.434982 191.546220 121.098246 29.119458 29.119583 15.956947 15.953909 15.954126 15.954965 15.954088 15.956004 15.956098 15.955720 15.956345 18.406088 17.469214 17.473734 17.476111 2.596772 2.854655 1.494168 1.587161 1.860990 1.613416 1.589132 0.821259 1.848815 1.837399 1.454938 1.523900 1.106220 1.449209 1.411948 1.352236 1.335028 1.778954 1.468029 1.187333 1.184860 2.258291 1.213197 1.042749 1.309858 1.364782 1.165367 0.988164 1.090631 1.944867 1.181314 1.480727 2.265333 1.600267 1.914991 1.685971 1.564194 2.804353 1.399642 1.525096 2.401941 2.691498 2.576527 0.463957 0.465125 0.434463 1.205415 1.504142 1.078441 1.119238 1.160282 1.147545 1.179826 1.398567 1.373522 1.241271 1.080146 0.827174 1.411124 1.162211 1.425604 1.063746 1.420154 1.202093 1.327035 1.302780 1.344012 1.566160 1.324058 1.275462 2.069065 1.747937 1.392621 1.461658 2.097673 1.509142 1.693806 2.156601 1.956575 2.010103 1.644323 2.110653 2.310718 2.177355 2.477665 1.991598 2.654601 2.189602 2.383689 2.269213 2.130061 3.090533 2.508252 1.997726 2.210168 2.392918 2.830519 2.674703 2.485015 2.389814 2.462767 1.818476 2.264217 2.969009 2.979787 2.818908 2.971837 2.931716 2.609837 2.565579 2.758433 3.027706 2.672102 2.699424 2.628524 2.679692 2.697762 2.535972 2.683931 2.581788 2.694839 4.814685 4.560946 3.194631 13.881662 13.870166 13.809917 29.686541 2.902643 57.396961 57.392886 57.393564 57.406375 57.404432 57.394231 57.394880 57.364565 57.381623 105.859636 105.856560 495.302123 8.958751963209D+02 PT737.200S 2018-03-29T21:15:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I S O O C C C C C C C C C H H H H H H H H H 0.177768 1.122002 -0.569273 -0.569288 0.352929 -0.360065 -0.309680 -0.848385 -0.343440 -0.343430 -0.213361 -0.213363 -0.234140 0.278096 0.271324 0.299153 0.271294 0.258483 0.258468 0.238249 0.238250 0.238408 0.00000 -9.95256 -9.95016 -9.93111 -9.93109 -9.92871 -9.92833 -9.92821 -7.88709 -5.90665 -5.90537 -5.90423 -0.96597 -0.87209 -0.80950 -0.76663 -0.72394 -0.69759 -0.69119 -0.65413 -0.61489 -0.56902 -0.56855 -0.51784 -0.48729 -0.46453 -0.44410 -0.43094 -0.42760 -0.42093 -0.40704 -0.40101 -0.39564 -0.38287 -0.36948 -0.34046 -0.32946 -0.32860 -0.30231 -0.25929 -0.25004 -0.24701 -0.23973 -0.23558 -0.23341 -0.22591 -0.22560 -0.10704 -0.08765 -0.06497 -0.05903 -0.04645 -0.03147 -0.01030 0.03692 0.04194 0.05020 0.05928 0.06732 0.08144 0.09651 0.11450 0.12167 0.12469 0.13537 0.14722 0.14917 0.15291 0.18759 0.19042 0.20770 0.21840 0.22268 0.23154 0.23975 0.25075 0.25517 0.27473 0.28526 0.30071 0.31755 0.33330 0.33916 0.34710 0.35152 0.35624 0.35786 0.38281 0.40041 0.40791 0.40859 0.41389 0.41986 0.44685 0.46405 0.47613 0.49530 0.49964 0.53541 0.54843 0.58437 0.59213 0.59573 0.60584 0.63812 0.64059 0.67810 0.69227 0.70346 0.71072 0.73016 0.74959 0.77380 0.82300 0.82408 0.86402 0.87935 0.88629 0.89954 0.90531 0.94009 0.97947 0.99092 1.01124 1.03276 1.04819 1.08425 1.09717 1.11718 1.13889 1.22557 1.23905 1.28300 1.33253 1.46443 1.48283 5.06301 5.07111 5.11804 7.30825 12.96954 22.25727 22.43627 22.50506 22.52845 22.53615 22.62027 22.64438 22.67350 22.75228 41.40241 41.43498 191.54622 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 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 -88.29524 -18.75858 -18.75857 -9.99246 -9.96395 -9.95256 -9.95016 -9.93111 -9.93109 -9.92871 -9.92833 -9.92821 -7.88709 -5.90665 -5.90537 -5.90423 -0.96597 -0.87209 -0.80950 -0.76663 -0.72394 -0.69759 -0.69119 -0.65413 -0.61489 -0.56902 -0.56855 -0.51784 -0.48729 -0.46453 -0.44410 -0.43094 -0.42760 -0.42093 -0.40704 -0.40101 -0.39564 -0.38287 -0.36948 -0.34046 -0.32946 -0.32860 -0.30231 -0.25929 -0.25004 -0.24701 -0.23973 -0.23558 -0.23341 -0.22591 -0.22560 -0.10704 -0.08765 -0.06497 -0.05903 -0.04645 -0.03147 -0.01030 0.03692 0.04194 0.05020 0.05928 0.06732 0.08144 0.09651 0.11450 0.12167 0.12469 0.13537 0.14722 0.14917 0.15291 0.18759 0.19042 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0.75455 0.90983 0.14740 0.23488 -0.03282 0.50108 0.23059 0.50197 0.23099 0.50039 0.21008 0.50197 0.23101 0.51339 0.23169 0.51339 0.23170 0.51490 0.24918 0.51490 0.24917 0.51505 0.24876 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I S O O C C C C C C C C C H H H H H H H H H 0.174584 0.930242 -0.536810 -0.536835 0.355058 -0.316930 -0.296036 -0.755075 -0.339981 -0.339968 -0.209726 -0.209735 -0.228587 0.268330 0.267039 0.289536 0.267023 0.254918 0.254905 0.235926 0.235929 0.236191 0.00000 -1.84928743e+00 1.94391832e+00 9.86929625e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7004 4.9409 0.0251 6.8196 -101.3211 -93.0069 -100.9955 14.0458 0.0755 0.0395 -2.8799 5.4343 -2.5543 14.0458 0.0755 0.0395 -205.3818 91.1062 0.6499 -9.2769 106.8438 0.5399 -83.7130 42.6119 0.0342 0.3475 -3929.7527 -1054.0467 -500.1858 208.6069 1.2344 53.8929 -0.8173 0.6203 -1.6682 -858.5015 -823.7421 -290.8836 -0.0961 0.0037 29.3117 0 -907.367166 2.338E-9 5.904E-4 -2.1411638,4.0402341,-1.8990703,10.4426923,0.0561493,0.0293625 C01 [X(C9H9I1O2S1)] -1.8492874 1.9439183 0.0098693 @ -0.000095163 -0.000171122 0.000000801 -0.002133378 0.002529615 0.000008322 0.000528205 -0.000728508 0.001873992 0.000530154 -0.000710895 -0.001879513 -0.000434549 0.000159535 -0.000001053 0.000657960 0.000150868 0.000000235 0.001246343 -0.000279209 -0.000007062 -0.000245143 -0.000862744 -0.000005861 0.000029833 -0.000066701 -0.000015354 0.000029470 -0.000069578 0.000016518 -0.000047874 0.000034795 -0.000172640 -0.000047286 0.000033376 0.000173688 -0.000154284 0.000066470 0.000000867 0.000210692 -0.000104147 0.000006459 -0.000022373 0.000007856 0.000147328 0.000074219 -0.000090059 -0.000001068 -0.000023369 0.000009917 -0.000147790 0.000043097 0.000020002 -0.000084020 0.000043574 0.000018888 0.000084231 -0.000045038 0.000026242 -0.000080211 -0.000044469 0.000025036 0.000081440 -0.000100622 0.000000365 0.000000695 299.0645699999999 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,3,4,2/E:(3,4)(5,6)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22ISO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;s2;s1s5s6;s2;s5;s5;s9;s10;s11s12;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000284437 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9IO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.0645699999999 0 1 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,3,4,2/E:(3,4)(5,6)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22ISO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;s2;s1s5s6;s2;s5;s5;s9;s10;s11s12;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4416.inp" -scrdir="/scratch/" chk=000284437-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002522 0.000587 0.016550 0.005040 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.404245e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.9396008059 157 355 157 51 51 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.0645699999999 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,3,4,2/E:(3,4)(5,6)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22ISO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;s2;s1s5s6;s2;s5;s5;s9;s10;s11s12;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635204 0.000000 3.790775 1.630080 0.000000 3.792302 1.630087 2.832532 0.000000 3.104428 4.306278 4.970355 4.970518 0.000000 3.101014 1.914096 2.908411 2.908216 2.485555 0.000000 2.160290 2.913986 3.589556 3.590058 1.489839 1.348395 0.000000 5.469260 1.923739 2.864026 2.864053 5.365899 2.935220 4.255658 0.000000 3.886175 5.140419 6.075277 5.472991 1.419764 3.366787 2.521735 6.080105 0.000000 3.886185 5.140566 5.473276 6.075663 1.419764 3.366930 2.521693 6.079734 2.455806 0.000000 5.095026 6.482009 7.360553 6.873392 2.451760 4.640742 3.815869 7.287602 1.411727 2.829163 0.000000 5.095041 6.482123 6.873736 7.360757 2.451765 4.640842 3.815843 7.287286 2.829175 1.411724 2.447762 0.000000 5.605442 7.060968 7.707166 7.707054 2.833316 5.164286 4.323128 7.824507 2.450446 2.450438 1.414350 1.414351 0.000000 4.143080 2.530416 3.583223 3.582118 2.758579 1.096952 2.151193 2.783164 3.478799 3.479256 4.579644 4.579984 5.043794 0.000000 5.766175 2.484621 3.007042 3.774782 5.328540 3.065815 4.369994 1.098765 6.177475 5.800080 7.278230 6.961829 7.627047 2.709454 0.000000 6.068751 2.437534 3.052416 3.052727 6.354173 3.879375 5.143016 1.098563 7.078227 7.077845 8.325355 8.325025 8.886272 3.858457 1.819750 0.000000 5.766940 2.484605 3.774767 3.006805 5.329017 3.066001 4.370547 1.098766 5.801009 6.177456 6.962638 7.278235 7.627431 2.708960 1.838402 1.819756 0.000000 3.887967 4.964125 6.093840 4.982292 2.179459 3.414909 2.729035 5.916802 1.095222 3.446013 2.181742 3.924354 3.445234 3.600843 6.202044 6.851601 5.520769 0.000000 3.887930 4.964423 4.982850 6.094539 2.179459 3.415193 2.728964 5.916184 3.446013 1.095223 3.924343 2.181735 3.445225 3.601688 5.519487 6.850954 6.201734 4.347042 0.000000 5.868526 7.234148 8.236148 7.450926 3.442441 5.456460 4.692858 7.977816 2.173115 3.924365 1.095204 3.441330 2.180281 5.357112 8.046565 9.001812 7.533880 2.508811 5.019535 0.000000 5.868547 7.234332 7.451490 8.236474 3.442448 5.456614 4.692821 7.977308 3.924376 2.173119 3.441328 1.095203 2.180279 5.357632 7.532838 9.001273 8.046312 5.019546 2.508811 4.348164 0.000000 6.643772 8.140553 8.781685 8.781511 3.928605 6.236792 5.418417 8.835786 3.442331 3.442331 2.180107 2.180117 1.095290 6.053204 8.602098 9.909383 8.602453 4.350261 4.350263 2.512588 2.512601 0.000000 C9H9IO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.0645699999999 AuxInfo=1/0/N:8,13,11,12,9,10,6,5,7,1,3,4,2/E:(3,4)(5,6)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22ISO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;s2;s1s5s6;s2;s5;s5;s9;s10;s11s12;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6218428 0.3025929 0.2330260 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= 4950 NPrTT= 24374 LenC2= 4489 LenP2D= 14839. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.16D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 155 155 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -906.850153181666 -905.409339397683 1.440813783983 -906.550895273527 -1.141555875844 -907.100342286274 -0.549447012747 -907.271375692075 -0.171033405800 -907.352890515444 -0.081514823370 -907.364953957739 -0.012063442295 -907.366899506115 -0.001945548376 -907.367120256020 -0.000220749905 -907.367137383158 -0.000017127138 -907.367144199513 -0.000006816354 -907.367144714553 -0.000000515041 -907.367144753116 -0.000000038563 -907.367144757035 -0.000000003919 -907.367144757250 -0.000000000215 -907.367144757274 -0.000000000024 -907.367144757275 -0.000000000001 -907.367144757 17 8.958751475451e+02 -3.725447810583e+03 1.123265917475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990164. IVT= 94681 IEndB= 94681 NGot= 402653184 MDV= 325635098 LenX= 325635098 LenY= 325610008 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652803 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=78902280. 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= 12403 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 68 vectors produced by pass 0 Test12= 7.83D-15 1.45D-09 XBig12= 4.36D+02 1.26D+01. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.83D-15 1.45D-09 XBig12= 2.51D+02 5.44D+00. 66 vectors produced by pass 2 Test12= 7.83D-15 1.45D-09 XBig12= 7.23D-01 1.48D-01. 66 vectors produced by pass 3 Test12= 7.83D-15 1.45D-09 XBig12= 4.73D-04 5.59D-03. 56 vectors produced by pass 4 Test12= 7.83D-15 1.45D-09 XBig12= 1.08D-07 4.56D-05. 10 vectors produced by pass 5 Test12= 7.83D-15 1.45D-09 XBig12= 1.10D-11 3.47D-07. 3 vectors produced by pass 6 Test12= 7.83D-15 1.45D-09 XBig12= 1.52D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.292 4.543 145.437 0.000 -0.003 121.544 354.789 33.301 286.741 0.013 -0.040 301.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT826S 2018-03-29T21:19:03.000+02:00 -88.29523 -18.75858 -18.75857 -9.99246 -9.96395 -9.95256 -9.95017 -9.93112 -9.93110 -9.92871 -9.92833 -9.92821 -7.88709 -5.90665 -5.90536 -5.90423 -0.96597 -0.87209 -0.80950 -0.76663 -0.72394 -0.69759 -0.69119 -0.65413 -0.61489 -0.56902 -0.56855 -0.51784 -0.48729 -0.46453 -0.44410 -0.43094 -0.42760 -0.42093 -0.40704 -0.40101 -0.39565 -0.38287 -0.36948 -0.34046 -0.32946 -0.32860 -0.30231 -0.25929 -0.25004 -0.24701 -0.23973 -0.23558 -0.23341 -0.22591 -0.22560 -0.10704 -0.08765 -0.06497 -0.05903 -0.04645 -0.03147 -0.01030 0.03691 0.04194 0.05020 0.05929 0.06732 0.08143 0.09651 0.11450 0.12167 0.12469 0.13537 0.14722 0.14918 0.15291 0.18760 0.19042 0.20769 0.21840 0.22268 0.23152 0.23974 0.25075 0.25516 0.27473 0.28525 0.30072 0.31755 0.33330 0.33916 0.34710 0.35150 0.35623 0.35785 0.38281 0.40041 0.40790 0.40859 0.41389 0.41985 0.44684 0.46405 0.47614 0.49530 0.49964 0.53541 0.54843 0.58438 0.59213 0.59572 0.60584 0.63812 0.64057 0.67810 0.69228 0.70346 0.71072 0.73016 0.74960 0.77381 0.82299 0.82409 0.86402 0.87935 0.88630 0.89954 0.90531 0.94009 0.97946 0.99092 1.01124 1.03276 1.04819 1.08424 1.09717 1.11717 1.13889 1.22556 1.23905 1.28300 1.33253 1.46443 1.48283 5.06301 5.07111 5.11804 7.30825 12.96953 22.25727 22.43627 22.50506 22.52845 22.53615 22.62027 22.64438 22.67350 22.75228 41.40241 41.43498 191.54622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I S O O C C C C C C C C C H H H H H H H H H 0.174604 0.930250 -0.536816 -0.536839 0.355045 -0.316898 -0.296080 -0.755047 -0.339970 -0.339967 -0.209726 -0.209729 -0.228578 0.268316 0.267033 0.289529 0.267015 0.254914 0.254903 0.235926 0.235927 0.236188 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I S O O C C C C C C C C C 0.174604 0.930250 -0.536816 -0.536839 0.355045 -0.048582 -0.296080 0.068529 -0.085056 -0.085063 0.026201 0.026198 0.007610 0.00000 -1.89281265e+00 -1.90162221e+00 -1.16452401e-03 2.08291790e+02 4.54256505e+00 1.45436896e+02 1.23302670e-04 -2.61253839e-03 1.21543938e+02 -39.2023 -17.5654 -10.7740 -0.0009 0.0012 0.0016 4.5496 9.0881 56.6765 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.1788 -6.6645 56.6759 56.7924 83.1005 154.1086 158.2633 184.1189 185.3599 221.7552 233.3426 313.5129 349.1111 356.5580 393.9472 421.1925 507.8917 522.5679 537.4612 578.7377 614.9538 656.3411 699.0818 713.2799 771.2973 795.5657 844.3275 849.1608 891.6968 924.2887 971.2831 975.4861 986.8702 998.5607 1006.5655 1026.2930 1079.7959 1172.3155 1175.1218 1187.8962 1210.0794 1300.5192 1310.4954 1372.0444 1408.9234 1424.1239 1428.8245 1470.6272 1581.6351 1594.7051 1610.5946 3029.7588 3132.8368 3139.8209 3141.8057 3150.5441 3159.6860 3172.4728 3180.9446 3181.4948 4.0764 7.8865 5.8453 6.1230 14.1992 5.0348 6.4420 1.0957 4.7562 5.3426 3.9105 8.7772 4.4855 7.3709 2.8321 6.0209 4.5496 4.1907 6.7562 6.7767 6.1355 4.9826 1.7056 1.4383 1.9496 11.4371 5.1453 1.2450 2.7965 1.4103 1.3755 1.3855 5.8997 1.3350 2.0354 2.1775 1.6040 1.1562 1.0536 1.1186 3.9213 1.1406 1.3630 6.7302 1.0524 1.0563 2.2171 2.2142 5.9182 7.2921 7.6415 1.0249 1.0850 1.0881 1.0941 1.0928 1.0972 1.1019 1.1066 1.1082 0.0037 0.0002 0.0111 0.0116 0.0578 0.0705 0.0951 0.0219 0.0963 0.1548 0.1254 0.5083 0.3221 0.5521 0.2590 0.6293 0.6915 0.6742 1.1499 1.3373 1.3670 1.2646 0.4911 0.4311 0.6834 4.2650 2.1611 0.5289 1.3101 0.7099 0.7645 0.7768 3.3853 0.7843 1.2150 1.3513 1.1019 0.9362 0.8572 0.9300 3.3830 1.1366 1.3792 7.4647 1.2309 1.2623 2.6669 2.8215 8.7227 10.9260 11.6789 5.5428 6.2741 6.3199 6.3631 6.3910 6.4536 6.5341 6.5972 6.6087 0.0040 5.4399 0.0680 1.2684 2.1971 0.9656 8.3232 0.0305 0.4714 0.1752 0.3892 27.8466 1.1129 46.7897 0.0693 13.8794 44.9807 12.1521 11.7181 48.3464 0.3708 28.9338 63.3338 32.0974 46.2600 28.4637 57.0666 0.0190 28.6751 0.1120 46.7644 0.0095 1.6345 0.0020 71.7697 7.1236 8.7729 15.6341 0.0029 4.4180 47.5508 6.6487 0.2703 0.2807 12.7869 11.8038 11.1143 15.5684 1.5598 46.9870 35.8000 1.3625 0.4581 1.2183 4.1782 10.4348 23.4268 21.6621 0.4596 1.6817 53 16 8 8 6 6 6 6 6 6 6 6 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