Gaussian 09 GINC-KIMIK2076 CBGUSER 000083611 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:11,9,8,7,10,6,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:23OOC3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;s1;;s3s4;s1;s3;s4;s7s8;s2s6;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9647.inp" -scrdir="/scratch/" chk=000083611.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 000083611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 11 3 6 10 23 5 7 5 8 11 12 10 13 14 9 15 9 16 17 18 19 20 21 22 1.361 1.4268 1.4224 0.9725 1.3949 1.3948 1.3949 1.3948 1.4912 1.0873 1.5165 1.0971 1.096 1.3949 1.0859 1.3948 1.0868 1.0862 1.0938 1.0942 1.0953 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 10 1 1 5 5 5 8 3 3 4 1 1 1 10 10 13 3 3 9 4 4 9 7 7 8 2 2 2 6 6 18 4 4 4 20 20 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 23 5 7 7 8 11 11 4 12 12 10 13 14 13 14 14 9 15 15 9 16 16 8 17 17 6 18 19 18 19 19 20 21 22 21 22 22 117.0736 107.5421 120.0157 119.9878 119.9965 120.0023 120.0059 119.9917 120.0023 119.639 120.3586 109.0443 111.8403 108.3966 107.5171 110.0751 109.9595 120.0002 122.3519 117.6262 119.9976 120.7052 119.2969 120.0011 120.0206 119.977 109.0452 108.879 107.3877 111.5103 110.8564 109.0539 111.1154 110.0725 111.1953 108.7149 106.9768 108.6638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 3 3 23 23 23 1 1 7 7 1 1 5 5 8 8 11 11 5 5 11 11 5 5 5 8 8 8 1 1 1 13 13 13 14 14 14 3 3 15 15 4 4 16 16 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 3 3 6 6 6 10 10 10 5 5 5 5 7 7 7 7 5 5 5 5 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 5 7 10 13 14 6 18 19 4 12 4 12 9 15 9 15 3 12 3 12 9 16 9 16 20 21 22 20 21 22 2 18 19 2 18 19 2 18 19 8 17 8 17 7 17 7 17 150.0196 -30.0061 -150.9657 -32.1896 89.2 -61.1391 60.7317 178.6767 179.9937 0.0841 0.0193 -179.8902 -179.9932 -1.7278 -0.0189 178.2466 -0.0052 179.9037 179.9782 -0.1129 -0.0094 -179.7986 -179.9928 0.218 -31.4573 89.0274 -150.5 148.5261 -90.9892 29.4834 -60.8791 178.8567 57.1442 177.6778 57.4136 -64.2989 57.9118 -62.3523 175.9351 0.0043 179.5909 -178.3419 1.2448 0.0099 -179.5769 179.802 0.2152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3840 LenP2D= 13389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.11D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00524 0.00809 0.01404 0.01642 0.01957 0.02147 0.02156 0.02157 0.02157 0.02158 0.02161 0.02202 0.02353 0.04789 0.05511 0.05882 0.06141 0.07144 0.07297 0.11015 0.11829 0.13854 0.14216 0.15408 0.15893 0.15999 0.16000 0.16001 0.16032 0.16092 0.16658 0.19378 0.21917 0.22141 0.22943 0.23622 0.24075 0.25001 0.29034 0.30793 0.33519 0.34042 0.34152 0.34212 0.34284 0.34306 0.34367 0.34516 0.35142 0.35198 0.35258 0.35871 0.40036 0.42285 0.42918 0.44012 0.46095 0.46458 0.46618 0.47817 0.52182 0.54288 RFO step: Lambda=-2.66052070D-07. 1 2 3 0.00178012 0.00000346 0.00000000 0.00000339 0.00000063 0.00000063 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 A38 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 2.65947 2.76887 2.76621 1.87224 2.67626 2.67730 2.66852 2.68780 2.87162 2.07002 2.88933 2.10057 2.10312 2.67369 2.06745 2.66429 2.07134 2.07129 2.10320 2.08256 2.08639 2.09264 2.08669 2.05251 1.91101 2.00731 2.17264 2.10322 2.07257 2.10352 2.10693 2.10778 2.06301 2.11239 1.88925 1.91986 1.92068 1.90864 1.93690 1.88863 2.07004 2.12389 2.08923 2.09980 2.08829 2.09510 2.11295 2.07919 2.09104 2.00053 1.93738 1.82727 1.88451 1.91457 1.89721 1.94765 1.93631 1.94427 1.87262 1.88679 1.87284 -3.12241 0.02606 3.12701 -1.07169 1.00755 -0.89186 1.24887 -2.99028 -3.13595 0.00600 -0.00094 3.14102 3.13288 -0.00149 -0.00148 -3.13585 0.00467 -3.13729 -3.11739 0.02383 -0.00604 3.13500 3.11598 -0.02616 -0.52645 1.56078 -2.63715 2.63506 -1.56089 0.52436 -1.16158 2.95257 0.88772 3.03007 0.86103 -1.20381 0.94784 -1.22120 2.99714 0.00009 -3.13614 3.13460 -0.00163 0.00371 3.13991 -3.13732 -0.00112 -0.00010 -0.00009 0.00002 0.00009 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00004 0.00003 -0.00006 0.00002 0.00000 0.00000 0.00002 0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00009 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00006 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00007 0.00010 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00009 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00002 0.00004 0.00004 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00048 -0.00015 0.00011 -0.00004 0.00017 0.00008 -0.00010 0.00007 0.00000 0.00007 0.00004 0.00021 -0.00017 0.00001 0.00006 0.00002 0.00002 0.00010 -0.00002 0.00001 0.00004 0.00004 0.00011 -0.00017 0.00004 0.00003 -0.00008 0.00006 -0.00009 0.00003 -0.00001 0.00013 -0.00012 0.00014 -0.00002 0.00043 -0.00027 -0.00002 -0.00026 0.00005 -0.00032 0.00027 -0.00005 -0.00002 0.00007 0.00003 0.00000 -0.00003 0.00021 0.00011 -0.00022 -0.00046 0.00012 0.00027 -0.00008 0.00005 -0.00006 0.00003 0.00011 -0.00004 -0.00163 -0.00185 -0.00029 -0.00055 -0.00062 0.00022 -0.00015 0.00010 -0.00019 -0.00031 0.00003 -0.00010 0.00017 -0.00004 -0.00007 -0.00028 0.00004 0.00017 -0.00012 0.00001 -0.00007 -0.00022 0.00010 -0.00006 0.00137 0.00138 0.00132 0.00120 0.00121 0.00115 0.00067 0.00072 0.00060 0.00077 0.00083 0.00071 0.00128 0.00134 0.00122 0.00005 0.00007 0.00025 0.00028 0.00002 0.00000 0.00018 0.00015 -0.00006 -0.00017 0.00012 0.00011 0.00006 0.00004 0.00000 0.00003 0.00000 -0.00001 -0.00007 0.00012 -0.00002 -0.00010 0.00003 -0.00004 -0.00001 0.00003 0.00005 0.00001 -0.00006 0.00002 0.00000 0.00004 0.00048 0.00008 -0.00014 0.00006 -0.00005 0.00000 0.00004 -0.00003 -0.00008 0.00011 0.00040 0.00022 -0.00016 -0.00005 -0.00026 -0.00015 -0.00007 -0.00034 0.00041 0.00003 -0.00001 -0.00003 0.00006 0.00002 -0.00008 0.00010 0.00004 0.00037 -0.00050 0.00003 -0.00001 0.00001 -0.00012 0.00002 0.00002 0.00019 -0.00012 0.00076 0.00069 -0.00034 -0.00003 -0.00017 0.00109 0.00053 0.00075 -0.00038 -0.00029 -0.00031 -0.00022 0.00035 0.00062 0.00027 0.00054 0.00012 0.00002 0.00028 0.00019 0.00012 0.00004 -0.00005 -0.00013 0.00397 0.00393 0.00371 0.00414 0.00410 0.00388 0.00033 0.00060 0.00089 -0.00015 0.00012 0.00041 0.00024 0.00050 0.00080 -0.00004 0.00001 -0.00031 -0.00027 -0.00016 -0.00020 -0.00008 -0.00012 -0.00058 -0.00065 -0.00003 0.00022 0.00001 0.00020 0.00009 -0.00007 0.00007 -0.00001 0.00000 0.00015 0.00019 -0.00027 0.00004 0.00003 0.00001 0.00005 0.00015 -0.00001 -0.00005 0.00005 0.00004 0.00015 0.00031 0.00012 -0.00010 -0.00002 0.00001 -0.00008 0.00007 -0.00004 0.00006 -0.00002 0.00053 0.00020 0.00028 -0.00032 -0.00028 -0.00042 -0.00003 -0.00065 0.00068 -0.00002 -0.00003 0.00004 0.00009 0.00002 -0.00011 0.00031 0.00015 0.00015 -0.00096 0.00015 0.00025 -0.00007 -0.00006 -0.00004 0.00005 0.00030 -0.00016 -0.00087 -0.00117 -0.00063 -0.00057 -0.00079 0.00131 0.00039 0.00085 -0.00057 -0.00061 -0.00028 -0.00032 0.00051 0.00058 0.00020 0.00026 0.00016 0.00020 0.00016 0.00019 0.00005 -0.00019 0.00004 -0.00019 0.00534 0.00531 0.00503 0.00534 0.00531 0.00503 0.00100 0.00132 0.00150 0.00062 0.00095 0.00112 0.00151 0.00184 0.00201 0.00001 0.00008 -0.00006 0.00001 -0.00013 -0.00020 0.00010 0.00003 2.65888 2.76821 2.76619 1.87246 2.67627 2.67751 2.66861 2.68773 2.87169 2.07001 2.88933 2.10072 2.10332 2.67342 2.06748 2.66431 2.07134 2.07133 2.10335 2.08255 2.08634 2.09270 2.08674 2.05266 1.91132 2.00743 2.17254 2.10320 2.07258 2.10344 2.10700 2.10774 2.06307 2.11238 1.88979 1.92006 1.92096 1.90832 1.93663 1.88821 2.07001 2.12324 2.08991 2.09978 2.08826 2.09514 2.11304 2.07921 2.09092 2.00084 1.93753 1.82742 1.88355 1.91472 1.89747 1.94758 1.93625 1.94423 1.87267 1.88710 1.87268 -3.12328 0.02489 3.12639 -1.07227 1.00676 -0.89055 1.24925 -2.98944 -3.13652 0.00540 -0.00122 3.14070 3.13339 -0.00091 -0.00129 -3.13559 0.00483 -3.13710 -3.11723 0.02403 -0.00599 3.13482 3.11603 -0.02635 -0.52111 1.56609 -2.63211 2.64040 -1.55558 0.52940 -1.16058 2.95389 0.88922 3.03069 0.86198 -1.20269 0.94935 -1.21936 2.99915 0.00010 -3.13606 3.13454 -0.00162 0.00358 3.13971 -3.13722 -0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000030 0.008183 0.001780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.347202e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 11 3 6 10 23 5 7 5 8 11 12 10 13 14 9 15 9 16 17 18 19 20 21 22 1.4073 1.4652 1.4638 0.9907 1.4162 1.4168 1.4121 1.4223 1.5196 1.0954 1.529 1.1116 1.1129 1.4149 1.094 1.4099 1.0961 1.0961 1.113 1.102 1.1041 1.1074 1.1042 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 3 10 1 1 5 5 5 8 3 3 4 1 1 1 10 10 13 3 3 9 4 4 9 7 7 8 2 2 2 6 6 18 4 4 4 20 20 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 23 5 7 7 8 11 11 4 12 12 10 13 14 13 14 14 9 15 15 9 16 16 8 17 17 6 18 19 18 19 19 20 21 22 21 22 22 117.6002 109.493 115.0101 124.4831 120.5056 118.7495 120.5229 120.718 120.7669 118.2019 121.0312 108.2463 110.0 110.0469 109.3568 110.9764 108.2104 118.6046 121.6899 119.7042 120.3095 119.6502 120.0403 121.0631 119.1287 119.8075 114.6222 111.0034 104.6947 107.9745 109.697 108.7023 111.5924 110.9424 111.3984 107.2934 108.1053 107.3058 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 6 6 3 3 3 23 23 23 1 1 7 7 1 1 5 5 8 8 11 11 5 5 11 11 5 5 5 8 8 8 1 1 1 13 13 13 14 14 14 3 3 15 15 4 4 16 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 3 3 6 6 6 10 10 10 5 5 5 5 7 7 7 7 5 5 5 5 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 5 7 10 13 14 6 18 19 4 12 4 12 9 15 9 15 3 12 3 12 9 16 9 16 20 21 22 20 21 22 2 18 19 2 18 19 2 18 19 8 17 8 17 7 17 7 -178.901 1.4929 179.1646 -61.4035 57.7286 -51.0999 71.5549 -171.3306 -179.6768 0.344 -0.0537 179.9671 179.5005 -0.0853 -0.0851 -179.6709 0.2676 -179.7538 -178.6133 1.3654 -0.3459 179.6224 178.5328 -1.499 -30.1633 89.4261 -151.0974 150.9781 -89.4326 30.0439 -66.5535 169.1698 50.8627 173.6103 49.3336 -68.9735 54.3072 -69.9696 171.7234 0.0053 -179.6878 179.5995 -0.0936 0.2128 179.9038 -179.7553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,8,7,10,6,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:23OOC3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;s1;;s3s4;s1;s3;s4;s7s8;s2s6;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.800985 0.000000 1.361049 4.159547 0.000000 3.658651 6.401104 2.415985 0.000000 2.386930 5.049081 1.394854 1.394853 0.000000 1.426787 2.393867 2.378203 4.750221 3.614592 0.000000 2.386572 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13219 0.85948 0.93722 0.88808 0.99363 1.21419 1.27231 0.13985 0.36237 0.43144 1.13230 0.85954 0.94634 0.89215 1.29878 1.13803 1.02665 0.48227 0.38696 0.23951 1.17438 0.81398 0.77939 0.24188 0.79402 0.96226 0.81519 -0.04846 -0.09613 0.18821 1.17438 0.81402 0.76241 0.33466 0.91801 0.92436 0.75604 -0.20465 -0.19347 0.20231 1.17428 0.81401 0.74624 0.55024 0.91932 0.93631 0.80316 0.11541 0.25321 0.24712 1.17433 0.81416 0.74909 0.58836 0.84348 0.85128 0.93203 0.05324 0.10397 0.19322 1.17427 0.81412 0.74658 0.51766 0.93574 0.91751 0.81204 0.07069 0.12778 0.28369 1.17433 0.81407 0.74917 0.53427 0.93532 0.91711 0.79228 0.21597 0.05096 0.25502 1.17439 0.81408 0.75525 0.51208 0.92267 0.94523 0.75379 -0.02468 0.12779 0.23947 1.17433 0.81418 0.74516 0.59979 0.88900 0.91349 0.81924 0.12237 0.18463 0.08878 1.17415 0.81430 0.72596 0.71629 0.91302 0.91186 0.93086 0.19616 0.19571 0.23182 0.51574 0.22263 0.51642 0.27236 0.52123 0.27710 0.52119 0.23220 0.52065 0.24143 0.52138 0.25179 0.52078 0.29085 0.51643 0.25106 0.51397 0.25992 0.51177 0.24965 0.51394 0.26262 0.50097 0.16560 -0.0733 2.7683 -0.9424 2.9252 -59.7513 -63.0349 -66.5251 12.1725 -0.9094 2.1205 3.3525 0.0689 -3.4213 12.1725 -0.9094 2.1205 -16.6274 7.1048 5.2769 -14.6062 41.9551 1.4196 14.2778 -2.3783 -0.2837 7.3529 -2456.0197 -505.0864 -126.9242 133.7958 41.3754 -30.1917 3.9677 9.0935 -3.4822 -534.4980 -407.2792 -115.4779 19.3522 -6.0067 -3.7718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,8,7,10,6,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:23OOC3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;s1;;s3s4;s1;s3;s4;s7s8;s2s6;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.996860 0.000000 1.407330 4.304102 0.000000 3.696780 6.494082 2.458820 0.000000 2.381492 5.147168 1.416215 1.412120 0.000000 1.465221 2.519019 2.457263 4.913722 3.724829 0.000000 2.499102 5.114451 1.416768 2.857772 2.459661 2.891419 0.000000 4.224377 7.053170 2.820857 1.422322 2.439093 5.135673 2.459292 0.000000 3.758723 6.461294 2.434838 2.456582 2.813137 4.304696 1.414856 1.409879 0.000000 2.426413 1.463818 3.744952 6.121074 4.798819 1.528967 4.398657 6.535473 5.804527 0.000000 4.924482 7.565593 3.851988 1.519595 2.546160 6.258873 4.377158 2.557395 3.851727 7.330084 0.000000 2.547810 4.949453 2.161445 2.188337 1.095409 4.010122 3.437657 3.443467 3.908132 4.776988 2.773552 0.000000 2.120508 3.454112 2.763426 5.131396 4.081340 1.111571 2.854329 5.170569 4.209281 2.167940 6.534086 4.500329 0.000000 2.122130 2.770327 2.738574 5.098673 4.055010 1.112925 2.823551 5.136017 4.175313 2.189668 6.493279 4.480356 1.802053 0.000000 2.797673 4.954963 2.198336 3.951681 3.460274 2.596819 1.094047 3.444290 2.175503 4.110486 5.471067 4.349387 2.362913 2.342282 0.000000 5.320198 8.135227 3.916946 2.183335 3.433418 6.209557 3.449343 1.096105 2.176342 7.625284 2.763695 4.355078 6.198612 6.164112 4.343272 0.000000 4.659883 7.211245 3.427127 3.448238 3.909208 4.963889 2.170938 2.173818 1.096078 6.492023 4.729475 5.004176 4.734890 4.703511 2.490532 2.503447 0.000000 3.374227 2.132917 4.578139 7.015482 5.750715 2.150976 4.982736 7.280132 6.394309 1.112968 8.296013 5.822389 2.407283 2.569758 4.469448 8.350097 6.944985 0.000000 2.599232 2.043452 3.956550 6.179357 4.816032 2.165197 4.798486 6.743678 6.157361 1.102044 7.274695 4.627919 2.557960 3.094333 4.660435 7.832754 6.923799 1.799939 0.000000 4.949508 7.477268 4.109124 2.182421 2.712953 6.366701 4.897547 3.432165 4.608037 7.266569 1.104071 2.532460 6.662641 6.759036 5.974761 3.758030 5.559949 8.278490 7.057039 0.000000 5.361381 7.762994 4.343891 2.176785 3.074849 6.686670 4.871313 3.085384 4.343576 7.717658 1.107378 3.205900 7.101223 6.791167 5.944110 3.196964 5.178792 8.709384 7.749982 1.781051 0.000000 5.779961 8.540987 4.607656 2.180120 3.419691 7.049451 4.896214 2.719005 4.107780 8.199420 1.104231 3.767627 7.195789 7.277697 5.967632 2.516558 4.812768 9.118604 8.132203 1.787746 1.781322 0.000000 3.257468 0.990747 4.385698 6.557647 5.300023 2.661906 5.018977 6.992940 6.326138 2.022927 7.679602 5.233425 3.653210 2.492451 4.783747 8.045645 6.998957 2.479619 2.877231 7.719801 7.783362 8.651245 0.000000 2.5641244 0.4972029 0.4312326 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= 131 131 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3824 LenP2D= 13253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.39D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.695723516275 -499.758687489406 -0.062963973130 -499.901755330658 -0.143067841253 -499.912758541533 -0.011003210875 -499.916611278940 -0.003852737407 -499.917448554218 -0.000837275278 -499.917456955425 -0.000008401207 -499.917459688066 -0.000002732641 -499.917390569287 0.000069118779 -499.917390666642 -0.000000097355 -499.917390701472 -0.000000034830 -499.917390755004 -0.000000053533 -499.917390758052 -0.000000003047 -499.917390758090 -0.000000000039 -499.917390758110 -0.000000000020 -499.917390758099 0.000000000010 -499.917390758 16 4.982651744533e+02 -2.343730312341e+03 7.570779092091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.88550466e-02 1.08912924e+00 -3.70780778e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014143330 -0.031602994 0.001486314 0.014231170 -0.028355919 0.009247931 -0.010551403 0.010811472 -0.000280572 -0.004268059 -0.006774572 -0.001521687 0.005628042 -0.010697407 0.002349677 0.012675792 0.009366961 -0.012618088 -0.003565617 0.020290483 0.000709492 -0.008975702 0.011450921 -0.000675134 -0.002885359 0.005464603 0.000763359 -0.007071477 0.001130398 -0.000544966 -0.004755941 -0.006259588 -0.004353190 0.003014721 -0.004848743 -0.000444672 -0.007039834 0.006538693 -0.003770817 0.004059309 0.010170746 0.004069719 0.006333816 0.002057117 0.000216265 -0.006507205 -0.000392793 -0.001208128 -0.001212980 0.006454486 0.000021890 0.002365794 0.011431111 -0.010155287 -0.001750811 -0.004207556 -0.002045803 0.001334589 -0.006391512 -0.000390747 -0.004560776 -0.004599376 0.005569440 -0.005983769 0.001548312 -0.000874476 0.005342372 0.007415158 0.014449479 0.031602994 0.008575280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.932797989061 -499.932859203532 -0.000061214471 -499.932856063542 0.000003139990 -499.932860547797 -0.000004484254 -499.932887352742 -0.000026804945 -499.932887354223 -0.000000001481 -499.932887452419 -0.000000098196 -499.932887473075 -0.000000020657 -499.932887476315 -0.000000003240 -499.932887476381 -0.000000000065 -499.932887476395 -0.000000000015 -499.932887476391 0.000000000005 -499.932887476 12 4.974489175968e+02 -2.317928971236e+03 7.446832171128e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 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 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 -18.789063 -18.760450 -9.962704 -9.961015 -9.953048 -9.914245 -9.905736 -9.903031 -9.895238 -9.894910 -9.889190 -0.968146 -0.927404 -0.773693 -0.706253 -0.693814 -0.655505 -0.619089 -0.579458 -0.541864 -0.523494 -0.475773 -0.450437 -0.437540 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2.891939 2.935934 2.624578 2.601671 2.671354 2.797591 2.573437 2.851157 2.578948 2.704765 2.761521 2.679538 2.737601 2.945959 4.696578 5.403818 57.409347 57.407890 57.408772 57.408381 57.381315 57.398130 57.386061 57.396629 57.382201 105.852943 105.841979 4.974489175968D+02 PT737.500S 2017-06-13T17:36:50.000+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 23 O O C C C C C C C C C H H H H H H H H H H H H -0.230760 -0.402526 0.375265 0.511927 -0.559313 -0.303143 -0.400073 -0.438507 -0.220055 -0.350991 -0.810133 0.261631 0.211227 0.201667 0.246602 0.237914 0.226831 0.188367 0.232504 0.226107 0.238584 0.223440 0.333433 0.00000 -9.91425 -9.90574 -9.90303 -9.89524 -9.89491 -9.88919 -0.96815 -0.92740 -0.77369 -0.70625 -0.69381 -0.65551 -0.61909 -0.57946 -0.54186 -0.52349 -0.47577 -0.45044 -0.43754 -0.42993 -0.41607 -0.38794 -0.37814 -0.37180 -0.36452 -0.36165 -0.33960 -0.32441 -0.31243 -0.30924 -0.28855 -0.27340 -0.26740 -0.22146 -0.21598 -0.19036 -0.03383 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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 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13234 0.85934 0.94521 0.90927 0.96732 1.15183 1.31020 0.16576 0.35071 0.46663 1.13238 0.85948 0.94984 0.90395 1.33379 1.14169 0.95652 0.53526 0.41484 0.19393 1.17447 0.81402 0.77843 0.28982 0.77557 0.94690 0.80592 -0.06015 -0.09624 0.19994 1.17445 0.81406 0.76049 0.37618 0.90665 0.90927 0.74901 -0.18895 -0.18221 0.20757 1.17432 0.81404 0.74594 0.57415 0.90947 0.92796 0.79780 0.10546 0.23747 0.24987 1.17441 0.81417 0.74774 0.60759 0.80091 0.83278 0.95819 0.03279 0.10847 0.20086 1.17431 0.81418 0.74502 0.53153 0.92544 0.90369 0.81150 0.07002 0.11417 0.29074 1.17437 0.81411 0.74893 0.54941 0.92884 0.90411 0.78623 0.20461 0.04454 0.25857 1.17442 0.81411 0.75474 0.52643 0.90961 0.93796 0.75340 -0.02121 0.11791 0.24330 1.17439 0.81421 0.74137 0.62178 0.89045 0.88760 0.81207 0.12261 0.15372 0.11540 1.17420 0.81433 0.72388 0.73095 0.90375 0.90149 0.92512 0.20060 0.19659 0.23345 0.51175 0.23197 0.51122 0.28107 0.51233 0.28708 0.51702 0.24057 0.51609 0.25346 0.51648 0.26336 0.51245 0.30650 0.51151 0.25268 0.51009 0.26279 0.50692 0.25709 0.51011 0.26692 0.49062 0.17711 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C H H H H H H H H H H H H -0.258604 -0.421664 0.371308 0.473486 -0.536499 -0.277906 -0.380593 -0.413706 -0.210670 -0.333618 -0.804356 0.256282 0.207709 0.200586 0.242411 0.230450 0.220167 0.181057 0.235817 0.227122 0.235996 0.222961 0.332264 0.00000 -1.28075060e-01 1.10650284e+00 8.13960160e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3255 2.8124 0.2069 2.8388 -62.1545 -63.4080 -65.8179 12.2774 -0.6567 1.0184 1.6389 0.3855 -2.0244 12.2774 -0.6567 1.0184 -40.7102 8.5733 24.4644 -16.5788 38.9613 8.3203 20.0304 -3.3052 3.8428 3.2433 -2710.8871 -532.3211 -125.5787 129.4012 15.3694 -21.6733 15.4354 36.5626 3.8036 -562.0947 -421.0512 -120.8234 20.6756 -4.4473 -6.9884 0 -499.9328875 2.261E-9 4.522E-5 1.2185104,0.2865805,-1.5050909,9.1279244,-0.4882315,0.7571385 C01 [X(C9H12O2)] -0.1280751 1.1065028 0.081396 @ -0.000021478 0.000061897 0.000068099 0.000024337 -0.000035908 -0.000061341 0.000083066 -0.000012640 -0.000046028 -0.000023292 0.000015385 0.000004294 0.000003010 -0.000038976 -0.000037970 -0.000057407 -0.000131072 -0.000033437 -0.000117829 0.000133966 0.000033083 0.000015797 0.000027258 0.000040392 0.000067394 -0.000090366 -0.000013469 -0.000026684 -0.000073540 -0.000001834 0.000006242 -0.000036483 -0.000051678 0.000010395 0.000000712 -0.000010751 0.000012986 0.000041105 -0.000022060 0.000005204 0.000035131 0.000018700 0.000073257 -0.000039244 -0.000026756 -0.000005712 -0.000001617 -0.000008613 -0.000009079 0.000015456 -0.000009279 -0.000017172 0.000068904 0.000004082 -0.000000020 -0.000005592 -0.000001939 0.000031511 -0.000006222 0.000046608 -0.000032875 0.000026790 0.000025486 -0.000007809 0.000010598 -0.000008832 -0.000013841 0.000034459 0.000093241 140.0951 AuxInfo=1/0/N:11,9,8,7,10,6,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:23OOC3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;s1;;s3s4;s1;s3;s4;s7s8;s2s6;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000083611 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,9,8,7,10,6,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:23OOC3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;s1;;s3s4;s1;s3;s4;s7s8;s2s6;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12083.inp" -scrdir="/scratch/" chk=000083611-Freq.chk nprocshared=8 mem=31GB #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 000083611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000048 0.155917 0.036062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.852895e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 575.8639718007 134 312 134 41 41 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,8,7,10,6,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:23OOC3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;s1;;s3s4;s1;s3;s4;s7s8;s2s6;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.996861 0.000000 1.407329 4.304102 0.000000 3.696779 6.494082 2.458820 0.000000 2.381492 5.147168 1.416215 1.412120 0.000000 1.465221 2.519019 2.457263 4.913722 3.724829 0.000000 2.499102 5.114450 1.416769 2.857772 2.459661 2.891419 0.000000 4.224377 7.053170 2.820857 1.422322 2.439093 5.135673 2.459292 0.000000 3.758723 6.461294 2.434838 2.456582 2.813137 4.304696 1.414856 1.409880 0.000000 2.426413 1.463818 3.744951 6.121073 4.798819 1.528967 4.398657 6.535473 5.804527 0.000000 4.924482 7.565592 3.851988 1.519595 2.546159 6.258873 4.377158 2.557394 3.851727 7.330084 0.000000 2.547810 4.949453 2.161444 2.188337 1.095409 4.010122 3.437657 3.443467 3.908132 4.776988 2.773552 0.000000 2.120508 3.454112 2.763426 5.131396 4.081340 1.111571 2.854329 5.170569 4.209281 2.167940 6.534086 4.500329 0.000000 2.122129 2.770327 2.738574 5.098673 4.055011 1.112924 2.823551 5.136018 4.175313 2.189668 6.493279 4.480356 1.802054 0.000000 2.797673 4.954964 2.198337 3.951681 3.460274 2.596820 1.094047 3.444291 2.175503 4.110486 5.471067 4.349387 2.362914 2.342283 0.000000 5.320197 8.135227 3.916946 2.183334 3.433417 6.209557 3.449344 1.096105 2.176342 7.625283 2.763694 4.355078 6.198612 6.164112 4.343272 0.000000 4.659883 7.211245 3.427128 3.448238 3.909208 4.963889 2.170939 2.173818 1.096079 6.492023 4.729475 5.004176 4.734890 4.703512 2.490532 2.503447 0.000000 3.374227 2.132918 4.578139 7.015482 5.750715 2.150976 4.982735 7.280132 6.394309 1.112968 8.296012 5.822389 2.407283 2.569758 4.469449 8.350097 6.944985 0.000000 2.599233 2.043452 3.956550 6.179357 4.816033 2.165197 4.798487 6.743678 6.157361 1.102044 7.274695 4.627919 2.557960 3.094333 4.660436 7.832754 6.923799 1.799939 0.000000 4.949507 7.477267 4.109124 2.182421 2.712952 6.366701 4.897546 3.432164 4.608037 7.266568 1.104071 2.532460 6.662640 6.759035 5.974761 3.758029 5.559949 8.278489 7.057039 0.000000 5.361382 7.762994 4.343891 2.176786 3.074849 6.686670 4.871314 3.085384 4.343576 7.717658 1.107378 3.205900 7.101224 6.791168 5.944110 3.196964 5.178793 8.709384 7.749982 1.781051 0.000000 5.779961 8.540988 4.607656 2.180121 3.419691 7.049452 4.896214 2.719005 4.107781 8.199420 1.104231 3.767628 7.195790 7.277697 5.967633 2.516557 4.812768 9.118605 8.132204 1.787746 1.781322 0.000000 3.257468 0.990747 4.385698 6.557647 5.300024 2.661906 5.018977 6.992940 6.326138 2.022927 7.679602 5.233425 3.653210 2.492452 4.783748 8.045645 6.998958 2.479619 2.877231 7.719801 7.783363 8.651246 0.000000 C9H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,8,7,10,6,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:23OOC3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;s1;;s3s4;s1;s3;s4;s7s8;s2s6;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5641247 0.4972030 0.4312326 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= 4095 NPrTT= 20770 LenC2= 3824 LenP2D= 13253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.39D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.728250942656 -499.779791985320 -0.051541042664 -499.914958393848 -0.135166408528 -499.927561241981 -0.012602848133 -499.931824990391 -0.004263748410 -499.932832353395 -0.001007363004 -499.932847031693 -0.000014678298 -499.932850627284 -0.000003595591 -499.932877238604 -0.000026611319 -499.932877238240 0.000000000363 -499.932877340505 -0.000000102265 -499.932877367169 -0.000000026663 -499.932877371635 -0.000000004466 -499.932877371693 -0.000000000058 -499.932877371705 -0.000000000013 -499.932877371703 0.000000000003 -499.932877372 16 4.974489747860e+02 -2.317929088236e+03 7.446832642775e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215219. IVT= 74564 IEndB= 74564 NGot= 4160749568 MDV= 4119764470 LenX= 4119764470 LenY= 4119746073 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 2.30D+02 9.38D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 7.28D+01 1.64D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 2.56D-01 6.32D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 6.64D-05 9.09D-04. 38 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 5.98D-09 1.18D-05. 4 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 6.11D-13 1.06D-07. 1 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 3.09D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.358 4.318 106.393 -4.784 3.288 62.303 234.305 -0.539 207.602 -11.176 10.361 96.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT492.100S 2017-06-15T05:19:57.000+02:00 -18.78907 -18.76045 -9.96270 -9.96101 -9.95305 -9.91424 -9.90573 -9.90303 -9.89523 -9.89491 -9.88919 -0.96815 -0.92740 -0.77369 -0.70625 -0.69381 -0.65551 -0.61909 -0.57946 -0.54186 -0.52349 -0.47577 -0.45044 -0.43754 -0.42993 -0.41607 -0.38794 -0.37814 -0.37180 -0.36452 -0.36165 -0.33960 -0.32441 -0.31243 -0.30924 -0.28855 -0.27340 -0.26740 -0.22146 -0.21599 -0.19037 -0.03383 -0.02241 0.03775 0.05425 0.08289 0.09432 0.10182 0.10345 0.11520 0.12267 0.13789 0.15060 0.16107 0.16557 0.17000 0.17333 0.18349 0.18987 0.19529 0.20121 0.22239 0.23780 0.24990 0.25508 0.27087 0.28627 0.30377 0.31374 0.31536 0.32077 0.32819 0.33639 0.34940 0.36438 0.37231 0.38457 0.39020 0.40145 0.41029 0.41775 0.42841 0.43576 0.44454 0.46026 0.48968 0.50601 0.53217 0.55047 0.62416 0.63702 0.64588 0.65464 0.66299 0.72287 0.75585 0.77160 0.79071 0.82142 0.86020 0.87381 0.89842 0.91871 0.92901 0.94001 0.97531 0.99373 1.02538 1.04367 1.06445 1.07858 1.08245 1.09364 1.10014 1.16215 1.18259 1.24577 1.25658 1.28279 1.33699 1.47144 1.63259 1.79855 22.29172 22.47202 22.54032 22.55542 22.59125 22.62784 22.65656 22.69861 22.78358 41.47224 41.56589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C H H H H H H H H H H H H -0.258605 -0.421657 0.371288 0.473575 -0.536498 -0.277860 -0.380586 -0.413775 -0.210640 -0.333621 -0.804352 0.256266 0.207694 0.200573 0.242398 0.230459 0.220150 0.181056 0.235811 0.227116 0.235989 0.222957 0.332264 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.258605 -0.089393 0.371288 0.473575 -0.280232 0.130407 -0.138188 -0.183316 0.009510 0.083246 -0.118290 0.00000 -1.05352318e-01 1.10455340e+00 1.27346362e-01 1.42358158e+02 4.31841152e+00 1.06393104e+02 -4.78448217e+00 3.28754505e+00 6.23031774e+01 -39.8478 -14.9272 -0.0004 0.0007 0.0007 2.2372 8.1925 46.3254 58.3179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.4209 46.2745 58.2966 116.7655 147.2117 210.2744 224.2925 239.6433 288.7592 306.1552 427.9169 443.6745 462.2511 510.8798 562.7671 604.9849 693.0266 722.7931 775.0300 832.8886 859.7137 870.8468 891.0097 939.2749 963.5628 983.1670 998.0651 1018.2814 1044.7588 1046.5948 1082.5092 1100.1894 1154.7723 1168.2564 1183.1785 1252.8849 1256.3988 1297.0060 1319.8053 1370.0480 1386.8805 1393.4523 1396.0650 1435.1421 1454.6117 1465.7964 1472.7463 1473.9560 1481.8603 1589.0074 1623.0129 2926.3041 2950.5378 2976.8184 2988.5295 3058.8172 3087.2662 3091.6897 3123.1764 3142.9972 3148.4158 3163.9077 3559.3256 1.0165 5.7122 3.1954 3.7007 2.0368 3.1088 2.7792 3.0887 2.5055 1.8363 3.5724 2.8724 3.0612 4.9989 3.6293 4.3751 2.0566 5.1472 1.4863 3.4169 1.6589 1.8856 1.4623 2.3184 1.3262 5.9308 1.6066 1.6378 2.2255 1.5987 2.8161 1.6312 1.8686 1.1792 1.1372 1.3067 2.7007 1.3302 1.2600 1.5779 2.0445 1.6824 1.2847 2.2056 1.0801 1.0890 1.2840 1.4365 1.5151 5.8702 6.6202 1.0566 1.0705 1.0385 1.1040 1.0951 1.0998 1.0928 1.0861 1.0928 1.0921 1.0970 1.0663 0.0009 0.0072 0.0064 0.0297 0.0260 0.0810 0.0824 0.1045 0.1231 0.1014 0.3854 0.3331 0.3854 0.7687 0.6772 0.9435 0.5820 1.5843 0.5260 1.3965 0.7224 0.8425 0.6840 1.2051 0.7255 3.3777 0.9429 1.0006 1.4312 1.0317 1.9443 1.1633 1.4681 0.9482 0.9380 1.2085 2.5118 1.3184 1.2931 1.7451 2.3169 1.9247 1.4752 2.6765 1.3465 1.3786 1.6408 1.8387 1.9603 8.7329 10.2746 5.3311 5.4909 5.4221 5.8092 6.0366 6.1762 6.1541 6.2417 6.3604 6.3782 6.4699 7.9588 0.4766 0.3020 7.0214 6.5091 30.1930 1.9675 50.6789 46.9154 24.2557 52.0949 3.1650 6.2297 8.3722 0.1479 0.0982 12.5308 23.4705 8.3334 56.9396 4.1638 20.1187 13.2884 19.2161 47.8820 0.9819 0.4189 2.2219 75.3111 36.6763 30.8863 10.5816 11.7697 118.1415 22.1533 0.4382 9.4891 130.1226 1.9069 8.5976 9.5477 25.7577 20.0701 5.3370 17.1538 5.2546 37.0798 10.4754 9.9395 55.4757 52.9016 91.6256 24.1082 105.8920 32.6480 57.5745 23.4415 19.6583 20.0213 4.7062 33.2808 4.0931 14.6832 5.8962 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.01 -0.01 0.24 -0.24 0.45 -0.42 0.41 0.07 0.15 -0.14 -0.54 0.00 -0.01 -0.01 0.00 -0.05 0.32 0.21 0.00 -0.22 -0.01 -0.03 0.18 -0.04 0.01 -0.04 -0.02 -0.01 0.14 -0.02 -0.02 0.13 -0.02 -0.01 0.05 -0.04 0.03 -0.18 -0.03 0.02 -0.13 -0.03 0.03 -0.12 -0.05 0.03 -0.10 -0.02 -0.03 0.24 -0.18 -0.02 0.16 0.13 -0.02 0.14 -0.01 -0.02 0.10 -0.05 0.05 -0.33 -0.03 0.03 -0.23 -0.08 0.07 -0.23 -0.16 0.07 -0.14 -0.06 0.06 -0.14 -0.05 -0.03 -0.12 -0.04 0.06 -0.08 0.32 -0.05 -0.19 -0.02 -0.08 0.02 0.10 0.21 0.13 -0.01 -0.05 0.02 -0.03 0.02 -0.03 -0.04 -0.02 -0.03 -0.02 -0.07 -0.14 0.03 -0.05 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