Gaussian 09 GINC-KIMIK2062 CBGUSER 000040225 EM64L-G09RevD.01 7-May-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 166.11249999999995 0 1 AuxInfo=1/0/N:12,11,9,8,7,13,5,4,6,10,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:22O1ONC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s1s6;s8;s9s11;s2s10;s3;s7;s8;s9;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8969.inp" -scrdir="/scratch/" chk=000040225.chk nprocshared=4 mem=3GB #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 000040225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 R23 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 13 13 10 13 22 4 6 14 5 8 7 9 7 10 15 11 16 12 17 13 12 18 19 20 21 1.2563 1.4149 0.9724 1.3767 1.3691 1.0109 1.3966 1.3995 1.4229 1.4089 1.376 1.4286 1.0819 1.3977 1.0848 1.3997 1.0863 1.5429 1.3935 1.087 1.0868 1.0938 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 13 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 11 5 5 12 1 1 6 8 8 12 9 9 11 2 2 2 10 10 20 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 22 6 14 14 5 8 8 7 9 9 7 10 10 6 15 15 11 16 16 12 17 17 6 13 13 12 18 18 11 19 19 10 20 21 20 21 21 107.3551 110.1823 124.7246 125.0931 107.1158 130.2272 122.6571 107.0595 118.7717 134.1688 107.919 123.7457 128.3352 107.7234 126.0368 126.2398 117.5501 121.4619 120.988 119.2018 120.7884 120.0098 124.1707 116.3632 119.466 121.0446 119.3996 119.5558 120.7747 119.5218 119.7035 112.0222 107.9348 108.6988 108.9058 109.6104 109.6333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 22 22 22 6 6 14 14 4 4 14 14 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 4 4 16 16 5 5 17 17 1 1 1 6 6 6 8 8 18 18 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 10 20 21 5 8 5 8 7 10 7 10 7 9 7 9 11 16 11 16 6 15 6 15 12 17 12 17 5 15 5 15 1 13 1 13 12 18 12 18 11 19 11 19 2 20 21 2 20 21 9 19 9 19 64.5108 -175.6031 -56.7618 -0.0031 179.9977 179.9787 -0.0205 -0.0001 179.9214 -179.9819 -0.0604 0.005 -179.9818 -179.9957 0.0175 -179.9934 -0.0027 0.0075 179.9982 -0.0051 -179.9854 179.9788 -0.0015 -0.0353 179.9941 179.9823 0.0117 0.0033 179.9835 -179.9136 0.0667 0.1725 -179.9131 -179.9227 -0.0083 -0.0145 179.9891 179.9947 -0.0017 0.0289 -179.9722 179.9998 -0.0014 -1.0746 -120.3915 119.6712 179.0044 59.6876 -60.2498 -0.0036 179.9975 179.9928 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 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= 4656 NPrTT= 24171 LenC2= 4288 LenP2D= 15072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.37D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.01108 0.01303 0.01938 0.01982 0.02018 0.02034 0.02050 0.02082 0.02091 0.02108 0.02127 0.02137 0.02146 0.02159 0.02195 0.03229 0.06544 0.07456 0.11196 0.12357 0.14505 0.15840 0.16000 0.16000 0.16000 0.16023 0.16143 0.18895 0.21998 0.22594 0.23073 0.23942 0.24438 0.24659 0.25491 0.26315 0.33067 0.34116 0.34596 0.35171 0.35234 0.35284 0.35479 0.35789 0.38997 0.39521 0.40150 0.41497 0.44086 0.44981 0.45472 0.45780 0.45892 0.46356 0.47104 0.49366 0.51391 0.52342 0.77092 RFO step: Lambda=-2.10777474D-06. 1 2 3 0.00170492 0.00000389 0.00000000 0.00000321 0.00000192 0.00000192 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.41840 2.73169 1.89198 2.62529 2.65626 1.92813 2.73834 2.67421 2.71626 2.69157 2.66393 2.75319 2.05842 2.65772 2.06929 2.65245 2.06980 2.89757 2.70588 2.07057 2.06978 2.09723 2.09689 1.85820 1.91186 2.23499 2.13631 1.87404 2.27879 2.13035 1.86954 2.08014 2.33350 1.89689 2.08550 2.30079 1.87244 2.21253 2.19821 2.04678 2.12353 2.11288 2.07215 2.10344 2.10759 2.12020 2.07025 2.09273 2.12258 2.08242 2.07819 2.11437 2.09257 2.07625 1.93432 1.91884 1.91969 1.90423 1.90248 1.88342 -0.00303 2.10358 -2.10801 0.00140 3.14083 3.13505 -0.00870 -0.00068 3.13762 -3.13487 0.00344 -0.00157 3.13967 -3.14123 0.00001 -3.13955 0.00188 -0.00039 3.14105 0.00116 3.14035 -3.14001 -0.00083 0.00033 -3.14128 3.14147 -0.00015 -0.00033 -3.13954 -3.13808 0.00589 -0.00020 3.14060 3.13722 -0.00517 0.00043 -3.14129 -3.14100 0.00046 -0.00030 3.14130 3.14132 -0.00027 0.00285 -2.11240 2.11801 -3.13797 1.02997 -1.02281 -0.00010 3.14149 -3.14156 0.00003 -0.00050 0.00031 -0.00021 -0.00030 0.00005 0.00000 -0.00022 -0.00006 -0.00011 -0.00006 -0.00039 -0.00034 -0.00003 -0.00008 -0.00005 -0.00004 -0.00004 0.00012 -0.00018 -0.00007 -0.00007 -0.00015 -0.00004 -0.00004 -0.00007 0.00009 -0.00003 0.00003 0.00001 -0.00004 0.00002 0.00004 -0.00006 0.00004 -0.00030 0.00026 -0.00003 -0.00002 0.00005 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00007 0.00014 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00021 -0.00004 -0.00017 -0.00008 0.00012 -0.00005 0.00006 0.00007 -0.00012 -0.00003 0.00000 0.00003 0.00006 0.00001 0.00004 -0.00005 -0.00002 0.00003 0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 0.00003 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00036 0.00022 -0.00030 -0.00018 0.00006 0.00005 0.00007 -0.00007 -0.00015 -0.00002 -0.00015 0.00062 -0.00003 -0.00007 -0.00003 -0.00010 -0.00001 -0.00029 0.00000 -0.00003 -0.00003 -0.00032 0.00023 -0.00007 0.00010 0.00044 -0.00053 -0.00010 0.00014 -0.00003 0.00004 -0.00006 0.00002 -0.00008 -0.00085 0.00093 0.00005 -0.00002 -0.00004 0.00006 -0.00006 -0.00001 0.00007 -0.00010 0.00003 -0.00011 0.00016 -0.00006 -0.00002 0.00014 -0.00012 -0.00002 0.00018 -0.00016 0.00053 -0.00038 -0.00031 0.00063 -0.00041 -0.00007 0.00676 0.00764 0.00714 -0.00011 0.00007 0.00039 0.00057 0.00014 0.00055 -0.00033 0.00009 0.00003 0.00010 -0.00013 -0.00005 -0.00009 -0.00006 0.00011 0.00013 0.00005 0.00011 -0.00003 0.00002 -0.00005 -0.00006 0.00005 0.00003 -0.00012 -0.00017 -0.00060 -0.00065 -0.00025 -0.00019 0.00028 0.00033 -0.00007 -0.00002 -0.00009 -0.00005 0.00009 0.00001 0.00010 0.00003 -0.00727 -0.00758 -0.00759 -0.00732 -0.00763 -0.00765 -0.00003 0.00005 -0.00008 0.00000 -0.00053 0.00047 -0.00035 -0.00039 0.00006 -0.00001 -0.00039 -0.00008 -0.00011 -0.00011 -0.00062 -0.00088 -0.00004 -0.00010 -0.00009 -0.00001 -0.00007 0.00021 -0.00030 -0.00013 -0.00014 -0.00010 -0.00027 0.00028 -0.00029 0.00028 0.00003 0.00015 -0.00004 -0.00011 0.00005 0.00014 -0.00018 0.00026 -0.00087 0.00061 -0.00016 -0.00012 0.00028 0.00008 -0.00015 0.00007 -0.00007 0.00007 -0.00001 -0.00013 0.00003 0.00010 -0.00001 -0.00006 0.00007 -0.00002 -0.00014 0.00016 0.00037 0.00008 -0.00045 -0.00088 0.00147 -0.00060 -0.00265 -0.00347 -0.00444 -0.00081 0.00027 0.00187 0.00295 -0.00006 0.00150 -0.00256 -0.00100 0.00135 0.00098 0.00039 0.00002 -0.00105 -0.00082 0.00016 0.00039 -0.00138 -0.00007 -0.00094 0.00037 -0.00016 0.00013 -0.00064 -0.00035 0.00091 -0.00038 -0.00091 -0.00221 0.00020 0.00114 0.00218 0.00312 -0.00020 -0.00009 -0.00043 -0.00032 0.00012 0.00025 -0.00017 -0.00004 0.00348 0.00372 0.00411 0.00256 0.00281 0.00319 0.00006 -0.00007 -0.00005 -0.00018 -0.00089 0.00069 -0.00064 -0.00057 0.00012 0.00004 -0.00033 -0.00015 -0.00025 -0.00012 -0.00077 -0.00026 -0.00008 -0.00017 -0.00012 -0.00011 -0.00008 -0.00008 -0.00030 -0.00017 -0.00017 -0.00043 -0.00004 0.00021 -0.00019 0.00071 -0.00050 0.00004 0.00010 -0.00014 0.00008 0.00008 -0.00016 0.00018 -0.00171 0.00154 -0.00011 -0.00013 0.00025 0.00014 -0.00021 0.00007 0.00000 -0.00003 0.00003 -0.00023 0.00019 0.00004 -0.00004 0.00009 -0.00005 -0.00004 0.00004 0.00000 0.00090 -0.00029 -0.00077 -0.00025 0.00106 -0.00068 0.00410 0.00418 0.00270 -0.00091 0.00034 0.00226 0.00352 0.00008 0.00205 -0.00289 -0.00091 0.00138 0.00109 0.00026 -0.00004 -0.00114 -0.00088 0.00027 0.00053 -0.00133 0.00003 -0.00097 0.00039 -0.00020 0.00007 -0.00059 -0.00032 0.00080 -0.00056 -0.00151 -0.00286 -0.00005 0.00094 0.00246 0.00345 -0.00027 -0.00011 -0.00052 -0.00037 0.00020 0.00026 -0.00007 -0.00001 -0.00380 -0.00385 -0.00349 -0.00477 -0.00482 -0.00446 0.00004 -0.00002 -0.00012 -0.00017 2.41751 2.73238 1.89134 2.62473 2.65638 1.92817 2.73801 2.67407 2.71601 2.69145 2.66316 2.75294 2.05834 2.65755 2.06917 2.65234 2.06972 2.89749 2.70557 2.07040 2.06961 2.09681 2.09685 1.85841 1.91167 2.23570 2.13581 1.87408 2.27889 2.13021 1.86963 2.08022 2.33334 1.89707 2.08379 2.30233 1.87233 2.21240 2.19845 2.04692 2.12332 2.11294 2.07216 2.10341 2.10762 2.11997 2.07044 2.09277 2.12254 2.08251 2.07814 2.11433 2.09261 2.07625 1.93522 1.91855 1.91893 1.90398 1.90354 1.88273 0.00107 2.10776 -2.10531 0.00049 3.14117 3.13732 -0.00519 -0.00060 3.13968 -3.13776 0.00252 -0.00019 3.14076 -3.14097 -0.00002 -3.14070 0.00100 -0.00012 3.14157 -0.00017 3.14038 -3.14099 -0.00043 0.00013 -3.14121 3.14087 -0.00047 0.00047 -3.14009 -3.13959 0.00304 -0.00025 3.14155 3.13967 -0.00171 0.00017 -3.14140 -3.14153 0.00009 -0.00009 3.14156 3.14125 -0.00029 -0.00095 -2.11625 2.11452 3.14044 1.02515 -1.02727 -0.00006 3.14148 3.14150 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000495 0.000106 0.008163 0.001707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.390745e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 13 13 10 13 22 4 6 14 5 8 7 9 7 10 15 11 16 12 17 13 12 18 19 20 21 1.2798 1.4456 1.0012 1.3892 1.4056 1.0203 1.4491 1.4151 1.4374 1.4243 1.4097 1.4569 1.0893 1.4064 1.095 1.4036 1.0953 1.5333 1.4319 1.0957 1.0953 1.1098 1.1096 -DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 13 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 11 5 5 12 1 1 6 8 8 12 9 9 11 2 2 2 10 10 20 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 22 6 14 14 5 8 8 7 9 9 7 10 10 6 15 15 11 16 16 12 17 17 6 13 13 12 18 18 11 19 19 10 20 21 20 21 21 106.4671 109.5415 128.0553 122.4016 107.3746 130.565 122.0602 107.117 119.1833 133.6997 108.6839 119.4904 131.8254 107.283 126.7688 125.9481 117.2719 121.6692 121.0589 118.7256 120.5184 120.756 121.4787 118.6168 119.9046 121.6146 119.3139 119.0715 121.1443 119.8955 118.9602 110.8286 109.9415 109.9903 109.1045 109.0043 107.9118 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 22 22 22 6 6 14 14 4 4 14 14 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 4 4 16 16 5 5 17 17 1 1 1 6 6 6 8 8 18 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 10 20 21 5 8 5 8 7 10 7 10 7 9 7 9 11 16 11 16 6 15 6 15 12 17 12 17 5 15 5 15 1 13 1 13 12 18 12 18 11 19 11 19 2 20 21 2 20 21 9 19 9 -0.1737 120.526 -120.7802 0.0802 179.9565 179.6252 -0.4985 -0.0391 179.7726 -179.6148 0.1969 -0.0902 179.8899 -179.9793 0.0008 -179.8831 0.108 -0.0224 179.9686 0.0665 179.9286 -179.9094 -0.0473 0.019 -179.9821 179.9927 -0.0085 -0.0187 -179.8822 -179.7987 0.3377 -0.0114 179.9433 179.7492 -0.296 0.0248 -179.9825 -179.9663 0.0264 -0.017 179.9831 179.9842 -0.0157 0.1633 -121.0313 121.3532 180.2073 59.0127 -58.6028 -0.0055 179.9944 180.0018 -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 = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13253 0.85916 0.97541 0.86442 1.28454 1.12323 0.96216 0.39786 0.26469 0.36076 1.13230 0.85951 0.94759 0.88918 1.03187 1.27875 1.15316 0.30234 0.44690 0.36319 1.15906 0.83112 0.82758 0.71815 0.98131 1.01515 1.15631 0.11385 0.17478 0.44306 1.17427 0.81388 0.76507 0.26971 0.86920 0.93530 0.82194 -0.02699 -0.02568 0.19458 1.17424 0.81389 0.75631 0.36592 0.93360 0.91643 0.81349 -0.14259 -0.16585 0.21991 1.17424 0.81398 0.76105 0.29517 0.91425 0.87224 0.85614 -0.10153 -0.10135 0.21928 1.17425 0.81397 0.74206 0.58960 0.91110 0.94779 0.80184 0.08284 0.19791 0.25675 1.17429 0.81414 0.74676 0.52056 0.91071 0.94444 0.79542 0.02365 0.18248 0.25040 1.17435 0.81404 0.75105 0.55566 0.91761 0.94850 0.75891 0.06337 0.20406 0.23872 1.17453 0.81377 0.78747 0.31957 0.92997 0.88342 0.68996 0.13098 0.07599 0.17500 1.17438 0.81413 0.75708 0.51678 0.93848 0.92686 0.75727 0.09146 -0.00837 0.24256 1.17436 0.81414 0.75379 0.51109 0.93628 0.92298 0.77289 0.11429 -0.00059 0.24920 1.17428 0.81418 0.74376 0.60084 0.74814 0.91571 0.97605 0.05702 0.13006 0.23451 0.48997 0.18039 0.51656 0.21301 0.51883 0.23682 0.51976 0.23426 0.51917 0.24611 0.51928 0.24679 0.51565 0.23695 0.51914 0.26631 0.49493 0.15452 -3.5529 -0.8132 1.5136 3.9466 -84.7723 -67.8762 -77.1080 -5.3696 8.0726 0.0306 -8.1868 8.7093 -0.5225 -5.3696 8.0726 0.0306 -114.7411 6.9980 -0.4407 -24.1859 -2.5836 40.3200 18.3189 1.9422 -1.0476 -0.1276 -3400.5688 -492.7678 -88.6089 61.5790 199.3420 0.0555 0.8886 -1.2022 0.5962 -649.4428 -552.5960 -113.9892 -2.0680 -3.7098 1.4744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,11,9,8,7,13,5,4,6,10,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:22O1ONC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s1s6;s8;s9s11;s2s10;s3;s7;s8;s9;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.669990 0.000000 2.820250 4.924070 0.000000 4.186895 6.077830 1.389246 0.000000 4.637648 5.931891 2.287379 1.449067 0.000000 2.389071 3.811359 1.405630 2.283016 2.292874 0.000000 3.739459 4.589183 2.287479 2.322055 1.437384 1.409690 0.000000 5.336760 7.427322 2.547465 1.415131 2.505868 3.672222 3.674522 0.000000 6.061088 7.220266 3.625915 2.478155 1.424319 3.702863 2.631276 2.895078 0.000000 1.279762 2.452949 2.472793 3.652155 3.732164 1.456928 2.617077 4.979328 5.122261 0.000000 6.574215 8.450361 3.754259 2.409252 2.828832 4.639010 4.235758 1.406406 2.469695 6.049329 0.000000 6.880325 8.363637 4.172835 2.805702 2.433212 4.654086 3.835819 2.477817 1.403618 6.110811 1.431888 0.000000 2.422509 1.445550 3.873468 4.866345 4.553971 2.588672 3.173714 6.260892 5.802255 1.533326 7.176340 6.985726 0.000000 2.554248 5.029772 1.020322 2.172232 3.284377 2.133983 3.256565 2.951007 4.574318 2.700387 4.307513 4.962165 4.223585 0.000000 4.279752 4.474611 3.338590 3.380211 2.264285 2.230830 1.089268 4.685701 3.077453 3.027595 5.080341 4.434156 3.034311 4.267699 0.000000 5.461351 7.798321 2.896107 2.197452 3.504144 4.222749 4.517490 1.095022 3.990071 5.357812 2.183146 3.473252 6.765162 2.917266 5.576959 0.000000 6.657663 7.448579 4.481181 3.478330 2.193803 4.269292 2.975119 3.990343 1.095291 5.589215 3.465259 2.177654 6.003773 5.474210 3.028299 5.085316 0.000000 7.494485 9.483025 4.686581 3.407803 3.924224 5.676622 5.330034 2.165054 3.449420 7.059239 1.095699 2.185300 8.236459 5.105047 6.172291 2.507856 4.354211 0.000000 7.959112 9.348506 5.267436 3.900562 3.431043 5.698277 4.773512 3.454778 2.168473 7.151190 2.183737 1.095280 7.946172 6.052719 5.233322 4.358949 2.509653 2.494626 0.000000 3.142302 2.101333 4.188974 5.014946 4.518386 2.865434 3.131401 6.410222 5.653449 2.167179 7.210779 6.893203 1.109807 4.658951 2.797960 7.001228 5.742549 8.283267 7.798345 0.000000 3.142833 2.101806 4.184756 5.011455 4.514867 2.860931 3.127814 6.406669 5.649965 2.165745 7.207232 6.889697 1.109627 4.656975 2.794054 6.997674 5.739223 8.279748 7.794929 1.794555 0.000000 2.042015 1.001191 4.663782 5.939149 6.035096 3.779178 4.810866 7.210619 7.399761 2.323225 8.346943 8.430898 1.978005 4.570780 4.915333 7.446419 7.765185 9.332302 9.463250 2.733292 2.735051 0.000000 2.6646513 0.3900225 0.3409693 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 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 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 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= 4656 NPrTT= 24171 LenC2= 4280 LenP2D= 15009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.92D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.663880911092 -590.738413178765 -0.074532267673 -590.827482206959 -0.089069028193 -590.258924559086 0.568557647873 -590.842258083531 -0.583333524445 -590.896976653138 -0.054718569607 -590.897998496292 -0.001021843154 -590.898316304998 -0.000317808706 -590.898343014406 -0.000026709408 -590.898346619536 -0.000003605130 -590.898314933413 0.000031686123 -590.898314993055 -0.000000059642 -590.898315053184 -0.000000060129 -590.898315124568 -0.000000071385 -590.898315142807 -0.000000018239 -590.898315143405 -0.000000000598 -590.898315143425 -0.000000000019 -590.898315143430 -0.000000000005 -590.898315143 18 5.889340299331e+02 -2.830367959741e+03 9.248361449735e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39782416e+00 -3.19956891e-01 5.95480252e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000824345 0.026531685 0.003175235 0.017152949 -0.005870243 -0.013477924 -0.006809707 0.033219099 0.000102053 -0.002487565 0.026533331 -0.000003475 -0.004949294 -0.030043489 -0.000119281 0.007996907 -0.005648338 -0.000837434 -0.004705147 -0.031715689 0.000375260 -0.003758277 0.007839170 -0.000008168 -0.005761559 -0.008766544 0.000134167 0.024803060 -0.008433236 -0.000982044 -0.003484391 0.022610612 -0.000018267 0.001815625 -0.024821640 0.000029084 -0.015392906 -0.002849550 0.000122419 0.006210862 0.006455713 -0.000159864 0.002143040 -0.004342559 -0.000017935 -0.000628048 0.007129668 -0.000041734 0.000657426 -0.006269356 -0.000021169 -0.004919209 0.003165513 -0.000021435 -0.004779437 -0.003136549 -0.000024438 0.000191660 -0.004923949 -0.004196299 -0.010320438 -0.009702333 0.006818456 0.007848796 0.013038685 0.009172791 0.033219099 0.011189910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -590.916904620302 -590.917187729327 -0.000283109024 -590.917154952368 0.000032776959 -590.917192770411 -0.000037818043 -590.917193617704 -0.000000847293 -590.917151009793 0.000042607911 -590.917151106184 -0.000000096391 -590.917151092233 0.000000013950 -590.917151250206 -0.000000157972 -590.917151266481 -0.000000016276 -590.917151267710 -0.000000001228 -590.917151267759 -0.000000000049 -590.917151267767 -0.000000000008 -590.917151267785 -0.000000000018 -590.917151268 14 5.880775253860e+02 -2.811513344494e+03 9.158118107242e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.776634 -18.752843 -14.061153 -10.006220 -9.963824 -9.963157 -9.958021 -9.928469 -9.927241 -9.924606 -9.922696 -9.921962 -9.916610 -0.974211 -0.924048 -0.915905 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13255 0.85916 0.97296 0.88027 1.27631 1.09132 0.99259 0.42592 0.26356 0.38130 1.13234 0.85950 0.94680 0.90000 1.02844 1.05899 1.35517 0.34068 0.28851 0.53861 1.15912 0.83112 0.82571 0.74358 0.97286 1.00451 1.14602 0.13803 0.19012 0.44696 1.17435 0.81395 0.76372 0.31168 0.85469 0.92111 0.81048 -0.02583 -0.04414 0.19814 1.17432 0.81396 0.75495 0.40824 0.92345 0.89373 0.80587 -0.13622 -0.16124 0.22745 1.17434 0.81405 0.75832 0.35109 0.89301 0.84839 0.85216 -0.11740 -0.12322 0.23052 1.17431 0.81403 0.74233 0.60459 0.90003 0.93852 0.79194 0.08381 0.19028 0.25686 1.17433 0.81416 0.74723 0.53065 0.90241 0.93836 0.79175 0.02520 0.16820 0.25306 1.17438 0.81406 0.75108 0.56344 0.91024 0.94360 0.75792 0.06478 0.19064 0.24119 1.17458 0.81379 0.78739 0.35536 0.92735 0.87044 0.68094 0.12219 0.06306 0.18425 1.17443 0.81416 0.75707 0.53447 0.93177 0.91341 0.74931 0.08435 -0.00023 0.24628 1.17440 0.81417 0.75364 0.52691 0.93281 0.90710 0.76704 0.11683 -0.00227 0.25280 1.17433 0.81420 0.74319 0.61308 0.74451 0.90929 0.96488 0.05913 0.11388 0.20963 0.48265 0.17953 0.51185 0.22137 0.51364 0.24408 0.51494 0.24026 0.51513 0.25594 0.51526 0.25594 0.50858 0.26306 0.50867 0.26312 0.46843 0.16329 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 O O N C C C C C C C C C C H H H H H H H H H -0.275930 -0.449036 -0.458038 0.221851 0.295474 0.318738 -0.496701 -0.345354 -0.411333 0.020658 -0.205035 -0.243440 -0.346104 0.337816 0.266779 0.242280 0.244799 0.228932 0.228798 0.228357 0.228206 0.368284 0.00000 -1.73150229e+00 -6.59882480e-02 -4.46378690e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4010 -0.1677 -0.1135 4.4057 -89.7830 -66.5075 -79.4046 -0.7625 -0.4580 0.0993 -11.2179 12.0575 -0.8395 -0.7625 -0.4580 0.0993 -158.3178 9.3315 -8.9843 -20.2826 22.7932 -7.8536 10.0659 4.1255 -3.2188 0.1478 -3706.7753 -502.8233 -92.2918 184.6084 -50.2621 0.7850 -1.0647 -39.8356 -1.7308 -639.8107 -607.4253 -118.0580 4.9961 -13.3350 4.6313 0 -590.9171513 3.591E-9 1.724E-4 -8.3402632,8.964446,-0.6241828,-0.5669269,-0.3405052,0.0738467 C01 [X(C10H9N1O2)] -1.7315023 -0.0659882 -0.0446379 @ -0.000188740 -0.000457668 0.000005198 0.000359985 0.000159886 0.000026833 -0.000276039 0.000118712 -0.000249346 0.000299887 -0.000121753 0.000190245 0.000003591 0.000219834 -0.000032431 0.000110812 -0.000560642 -0.000208918 0.000089985 0.000335442 0.000210338 -0.000050769 -0.000065293 -0.000028147 0.000040901 -0.000020535 -0.000031643 -0.000353191 0.000536745 0.000045284 0.000015471 -0.000098504 -0.000003565 -0.000041984 0.000138571 -0.000000502 -0.000286342 0.000075997 -0.000067310 0.000057564 -0.000018954 0.000107617 -0.000041841 0.000019057 -0.000056368 0.000023357 -0.000053703 -0.000003907 -0.000001507 0.000037031 -0.000001700 0.000059285 -0.000031936 0.000002740 0.000067834 0.000021732 0.000006711 -0.000008427 0.000046343 0.000149931 0.000139041 -0.000067687 -0.000067512 -0.000018874 -0.000212675 0.000006450 166.11249999999995 AuxInfo=1/0/N:12,11,9,8,7,13,5,4,6,10,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:22O1ONC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s1s6;s8;s9s11;s2s10;s3;s7;s8;s9;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000040225 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,11,9,8,7,13,5,4,6,10,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:22O1ONC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s1s6;s8;s9s11;s2s10;s3;s7;s8;s9;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8411.inp" -scrdir="/scratch/" chk=000040225-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 000040225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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| 0.000556 0.000174 0.008750 0.002596 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.692859e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.7068650155 148 348 148 46 46 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 0 166.11249999999995 AuxInfo=1/0/N:12,11,9,8,7,13,5,4,6,10,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:22O1ONC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s1s6;s8;s9s11;s2s10;s3;s7;s8;s9;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.669989 0.000000 2.820251 4.924071 0.000000 4.186895 6.077830 1.389246 0.000000 4.637648 5.931892 2.287379 1.449068 0.000000 2.389072 3.811359 1.405630 2.283015 2.292874 0.000000 3.739460 4.589183 2.287478 2.322055 1.437384 1.409690 0.000000 5.336761 7.427322 2.547465 1.415132 2.505868 3.672222 3.674522 0.000000 6.061089 7.220266 3.625914 2.478155 1.424318 3.702863 2.631277 2.895077 0.000000 1.279762 2.452949 2.472794 3.652155 3.732164 1.456928 2.617077 4.979328 5.122262 0.000000 6.574215 8.450362 3.754258 2.409252 2.828832 4.639010 4.235759 1.406406 2.469695 6.049330 0.000000 6.880325 8.363637 4.172834 2.805702 2.433212 4.654086 3.835819 2.477816 1.403618 6.110811 1.431888 0.000000 2.422509 1.445551 3.873468 4.866345 4.553971 2.588672 3.173714 6.260892 5.802255 1.533325 7.176340 6.985725 0.000000 2.554249 5.029773 1.020323 2.172232 3.284377 2.133983 3.256565 2.951007 4.574318 2.700388 4.307513 4.962164 4.223585 0.000000 4.279752 4.474611 3.338589 3.380210 2.264284 2.230830 1.089267 4.685701 3.077453 3.027594 5.080341 4.434156 3.034311 4.267699 0.000000 5.461351 7.798322 2.896107 2.197452 3.504144 4.222749 4.517490 1.095022 3.990070 5.357813 2.183146 3.473251 6.765162 2.917266 5.576958 0.000000 6.657664 7.448579 4.481180 3.478330 2.193803 4.269292 2.975119 3.990343 1.095291 5.589215 3.465259 2.177654 6.003773 5.474210 3.028299 5.085316 0.000000 7.494485 9.483025 4.686580 3.407803 3.924224 5.676622 5.330034 2.165054 3.449420 7.059239 1.095699 2.185300 8.236459 5.105047 6.172290 2.507855 4.354211 0.000000 7.959113 9.348507 5.267436 3.900562 3.431043 5.698277 4.773512 3.454777 2.168473 7.151190 2.183736 1.095280 7.946172 6.052718 5.233322 4.358949 2.509654 2.494626 0.000000 3.142302 2.101333 4.188973 5.014945 4.518385 2.865433 3.131401 6.410222 5.653449 2.167178 7.210779 6.893202 1.109807 4.658950 2.797960 7.001228 5.742549 8.283267 7.798344 0.000000 3.142832 2.101807 4.184756 5.011455 4.514867 2.860931 3.127814 6.406669 5.649965 2.165745 7.207232 6.889697 1.109626 4.656975 2.794054 6.997674 5.739223 8.279748 7.794929 1.794554 0.000000 2.042014 1.001191 4.663783 5.939149 6.035097 3.779178 4.810866 7.210619 7.399761 2.323225 8.346944 8.430897 1.978005 4.570780 4.915333 7.446419 7.765186 9.332302 9.463250 2.733292 2.735051 0.000000 C10H9NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,11,9,8,7,13,5,4,6,10,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:22O1ONC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s1s6;s8;s9s11;s2s10;s3;s7;s8;s9;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.6646518 0.3900225 0.3409693 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= 4656 NPrTT= 24171 LenC2= 4280 LenP2D= 15009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.92D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.698948069060 -590.767246728300 -0.068298659239 -590.856170680098 -0.088923951799 -590.308115815050 0.548054865048 -590.862816868121 -0.554701053071 -590.916000993679 -0.053184125559 -590.916962149717 -0.000961156038 -590.917176264774 -0.000214115057 -590.917184489916 -0.000008225141 -590.917189277218 -0.000004787302 -590.917152074529 0.000037202689 -590.917152208685 -0.000000134155 -590.917152122485 0.000000086200 -590.917152288358 -0.000000165873 -590.917152295621 -0.000000007263 -590.917152295642 -0.000000000021 -590.917152295702 -0.000000000061 -590.917152295708 -0.000000000005 -590.917152296 18 5.880775212427e+02 -2.811513343262e+03 9.158118047077e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 7.81D+02 1.74D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 1.72D+02 2.45D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 7.73D-01 1.20D-01. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 3.83D-04 2.47D-03. 52 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 9.68D-08 3.23D-05. 11 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 6.83D-12 3.53D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 1.44D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.836 -6.772 121.803 0.001 -0.012 51.774 458.593 -53.900 290.879 0.053 -0.066 77.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT786.900S Sun May 7 08:08:11 2017 -18.77663 -18.75284 -14.06115 -10.00622 -9.96382 -9.96316 -9.95802 -9.92847 -9.92724 -9.92461 -9.92270 -9.92196 -9.91661 -0.97421 -0.92405 -0.91591 -0.78285 -0.73999 -0.70185 -0.68516 -0.65239 -0.59684 -0.57028 -0.54895 -0.52103 -0.49701 -0.45986 -0.45157 -0.43039 -0.42511 -0.41450 -0.40495 -0.40031 -0.39589 -0.38038 -0.36309 -0.34017 -0.33471 -0.31727 -0.30826 -0.28435 -0.27224 -0.23595 -0.22585 -0.21599 -0.20627 -0.11133 -0.04343 -0.02748 0.03245 0.04599 0.06409 0.08010 0.09680 0.09747 0.11302 0.11606 0.12111 0.13336 0.14109 0.15326 0.17059 0.18626 0.19491 0.19830 0.20174 0.21441 0.24043 0.25363 0.25580 0.26784 0.27246 0.27979 0.29585 0.29882 0.30274 0.31140 0.33447 0.34486 0.35264 0.35443 0.36381 0.36617 0.37542 0.37980 0.38829 0.39464 0.41844 0.42339 0.42526 0.43978 0.45136 0.48352 0.49314 0.50486 0.50865 0.53112 0.55550 0.56274 0.59037 0.59835 0.61881 0.65678 0.66673 0.69317 0.70575 0.71340 0.73995 0.76011 0.78716 0.81776 0.83087 0.88118 0.88813 0.89540 0.90768 0.93309 0.96385 0.96995 0.97840 1.00559 1.05643 1.06648 1.07938 1.10074 1.12750 1.16059 1.18065 1.23252 1.27403 1.30398 1.43992 1.47433 1.63760 1.67843 22.26136 22.42332 22.51486 22.55208 22.55745 22.60198 22.63151 22.66399 22.71894 22.76451 31.49744 41.49884 41.52622 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 O O N C C C C C C C C C C H H H H H H H H H -0.275935 -0.449035 -0.458049 0.221831 0.295489 0.318741 -0.496694 -0.345366 -0.411319 0.020666 -0.205028 -0.243444 -0.346105 0.337817 0.266776 0.242283 0.244796 0.228931 0.228799 0.228356 0.228205 0.368284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.275935 -0.080751 -0.120232 0.221831 0.295489 0.318741 -0.229918 -0.103083 -0.166523 0.020666 0.023903 -0.014644 0.110456 0.00000 1.73122062e+00 -8.60222175e-02 2.82585576e-03 2.23835922e+02 -6.77191287e+00 1.21802937e+02 6.84117400e-04 -1.15236241e-02 5.17743346e+01 -5.4729 -0.0008 -0.0006 -0.0006 1.8324 4.9141 60.8561 79.6782 100.4838 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 60.8502 79.6387 100.4835 111.1522 250.0834 263.4776 271.6222 314.1459 369.1391 413.0267 441.6429 520.2936 532.9619 567.1708 573.5483 603.8204 643.8541 658.1321 736.7665 749.7165 759.6956 796.4489 827.6471 863.9930 882.1672 916.7991 945.8663 981.2933 996.8712 1002.2306 1013.2961 1069.6932 1120.1868 1165.3329 1178.9036 1180.2996 1231.6742 1236.2616 1254.6034 1326.2390 1340.0505 1378.9879 1405.7017 1412.4869 1448.9702 1457.4768 1490.9838 1516.4679 1572.1207 1580.4337 1632.0879 2959.9855 2999.1026 3131.1382 3140.0291 3153.1736 3167.9094 3215.7073 3400.4849 3583.0906 5.8476 2.9599 5.8906 5.2971 3.7289 4.8945 6.5206 5.8131 6.0156 1.6254 1.7738 4.9786 2.6223 3.3082 6.3681 6.4065 1.1307 3.4823 5.6131 1.3750 2.8396 3.9760 1.3738 1.5885 5.3371 6.2750 1.3802 1.3171 2.0601 3.1963 3.1565 2.4014 1.6148 1.1572 1.0747 1.3677 1.3796 2.2481 1.4923 2.8840 2.1562 1.7380 3.3214 3.0127 3.2389 1.2682 3.1662 4.9012 7.0514 5.7330 7.4544 1.0571 1.1032 1.0853 1.0892 1.0960 1.1004 1.0980 1.0641 1.0806 0.0128 0.0111 0.0350 0.0386 0.1374 0.2002 0.2834 0.3380 0.4830 0.1634 0.2038 0.7941 0.4389 0.6270 1.2342 1.3762 0.2762 0.8887 1.7952 0.4554 0.9656 1.4860 0.5544 0.6987 2.4471 3.1075 0.7275 0.7473 1.2062 1.8916 1.9095 1.6190 1.1939 0.9259 0.8800 1.1226 1.2331 2.0243 1.3839 2.9887 2.2813 1.9472 3.8669 3.5413 4.0065 1.5872 4.1471 6.6408 10.2683 8.4369 11.6990 5.4569 5.8462 6.2689 6.3276 6.4205 6.5065 6.6900 7.2499 8.1739 2.9402 6.5585 2.1102 5.9036 0.0647 0.0063 17.4963 18.0153 24.5678 32.8854 91.2291 1.4166 10.7649 0.3062 7.1209 1.6807 79.7709 19.9817 14.2764 46.2181 37.7272 15.6839 66.9218 7.5575 1.0004 82.0221 5.9615 0.0004 0.0708 49.7412 77.2156 43.7073 7.0564 22.7946 4.9188 26.4111 42.6460 3.8398 161.8334 10.4689 161.1342 163.1025 9.0887 5.6311 35.9295 2.0489 1.1502 24.5023 302.4864 14.3787 22.2413 50.5699 23.8328 0.0059 2.2092 25.3520 29.5950 1.0141 32.3496 92.1207 8 8 7 6 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